#METABOLOMICS WORKBENCH alexandergiddey_20220724_225525_mwtab.txt DATATRACK_ID:3360 STUDY_ID:ST002250 ANALYSIS_ID:AN003676 PROJECT_ID:PR001438
VERSION             	1
CREATED_ON             	August 8, 2022, 11:37 pm
#PROJECT
PR:PROJECT_TITLE                 	Ramadan diurnal intermittent fasting is associated with significant plasma
PR:PROJECT_TITLE                 	metabolomics changes in overweight and obese subjects: A prospective cohort
PR:PROJECT_TITLE                 	study
PR:PROJECT_TYPE                  	LC-MS/MS
PR:PROJECT_SUMMARY               	During the holy month of Ramadan, adult healthy Muslims are mandated to abstain
PR:PROJECT_SUMMARY               	from dawn to sunset, with free eating night hours that may extend up to 12
PR:PROJECT_SUMMARY               	hours. The current work was designed to investigate the metabolomics changes
PR:PROJECT_SUMMARY               	incurred upon the observance of Ramadan diurnal intermittent fasting (RDIF).
PR:PROJECT_SUMMARY               	Twenty-five metabolically healthy participants with overweight and obesity (7
PR:PROJECT_SUMMARY               	females and 18 males, with a mean age of 39.48±10.0 years) were recruited for
PR:PROJECT_SUMMARY               	the study and were followed before and at the end of RDIF month. Dietary,
PR:PROJECT_SUMMARY               	anthropometric, biochemical, and physical activity assessments were performed
PR:PROJECT_SUMMARY               	before and at the end of the fasting month. The metabolomic assay was performed
PR:PROJECT_SUMMARY               	using liquid chromatography-mass spectrometry for the two-time points.
PR:PROJECT_SUMMARY               	Metabolomics assay revealed a significant reduction in a few metabolites. The
PR:PROJECT_SUMMARY               	analysis revealed that 27 metabolites differed significantly (P<0.05) between
PR:PROJECT_SUMMARY               	pre-and post-RDIF. Among the differentially abundant metabolites, 23 showed a
PR:PROJECT_SUMMARY               	decrease with fasting, these included several amino acids such as aspartame,
PR:PROJECT_SUMMARY               	tryptophan, phenylalanine, histidine, and other metabolites including valeric
PR:PROJECT_SUMMARY               	acid, and cortisol. On the other hand, only four metabolites showed increased
PR:PROJECT_SUMMARY               	levels with RDIF including traumatic acid, 2-pyrrolidinone,
PR:PROJECT_SUMMARY               	PC(18:1(9Z)/18:1(9Z)), and L-sorbose. The MetaboAnalyst® platform reported that
PR:PROJECT_SUMMARY               	the top enriched metabolic pathways included: (1) histidine metabolism; (2)
PR:PROJECT_SUMMARY               	folate biosynthesis (3) phenylalanine, tyrosine, and tryptophan biosynthesis;
PR:PROJECT_SUMMARY               	(3) aminoacyl-tRNA biosynthesis; (3) caffeine metabolism (4) vitamin B6
PR:PROJECT_SUMMARY               	metabolism; and several other pathways relating to lipid metabolisms such as
PR:PROJECT_SUMMARY               	arachidonic acid metabolism, glycerophospholipid metabolism, and linoleic acid
PR:PROJECT_SUMMARY               	metabolism. In conclusion, RDIF entails significant changes in various metabolic
PR:PROJECT_SUMMARY               	pathways that reflect different dietary and lifestyle behaviors practiced during
PR:PROJECT_SUMMARY               	the fasting month.
PR:INSTITUTE                     	University of Sharjah
PR:DEPARTMENT                    	Sharjah Institute for Medical Research
PR:LABORATORY                    	Biomarker Discovery Group
PR:LAST_NAME                     	Soares
PR:FIRST_NAME                    	Nelson
PR:ADDRESS                       	Sharjah
PR:EMAIL                         	nsoares@sharjah.ac.ae
PR:PHONE                         	+971501594048
#STUDY
ST:STUDY_TITLE                   	Ramadan diurnal intermittent fasting is associated with significant plasma
ST:STUDY_TITLE                   	metabolomics changes in overweight and obese subjects: A prospective cohort
ST:STUDY_TITLE                   	study
ST:STUDY_SUMMARY                 	During the holy month of Ramadan, adult healthy Muslims are mandated to abstain
ST:STUDY_SUMMARY                 	from dawn to sunset, with free eating night hours that may extend up to 12
ST:STUDY_SUMMARY                 	hours. The current work was designed to investigate the metabolomics changes
ST:STUDY_SUMMARY                 	incurred upon the observance of Ramadan diurnal intermittent fasting (RDIF).
ST:STUDY_SUMMARY                 	Twenty-five metabolically healthy participants with overweight and obesity (7
ST:STUDY_SUMMARY                 	females and 18 males, with a mean age of 39.48±10.0 years) were recruited for
ST:STUDY_SUMMARY                 	the study and were followed before and at the end of RDIF month. Dietary,
ST:STUDY_SUMMARY                 	anthropometric, biochemical, and physical activity assessments were performed
ST:STUDY_SUMMARY                 	before and at the end of the fasting month. The metabolomic assay was performed
ST:STUDY_SUMMARY                 	using liquid chromatography-mass spectrometry for the two-time points.
ST:STUDY_SUMMARY                 	Metabolomics assay revealed a significant reduction in a few metabolites. The
ST:STUDY_SUMMARY                 	analysis revealed that 27 metabolites differed significantly (P<0.05) between
ST:STUDY_SUMMARY                 	pre-and post-RDIF. Among the differentially abundant metabolites, 23 showed a
ST:STUDY_SUMMARY                 	decrease with fasting, these included several amino acids such as aspartame,
ST:STUDY_SUMMARY                 	tryptophan, phenylalanine, histidine, and other metabolites including valeric
ST:STUDY_SUMMARY                 	acid, and cortisol. On the other hand, only four metabolites showed increased
ST:STUDY_SUMMARY                 	levels with RDIF including traumatic acid, 2-pyrrolidinone,
ST:STUDY_SUMMARY                 	PC(18:1(9Z)/18:1(9Z)), and L-sorbose. The MetaboAnalyst® platform reported that
ST:STUDY_SUMMARY                 	the top enriched metabolic pathways included: (1) histidine metabolism; (2)
ST:STUDY_SUMMARY                 	folate biosynthesis (3) phenylalanine, tyrosine, and tryptophan biosynthesis;
ST:STUDY_SUMMARY                 	(3) aminoacyl-tRNA biosynthesis; (3) caffeine metabolism (4) vitamin B6
ST:STUDY_SUMMARY                 	metabolism; and several other pathways relating to lipid metabolisms such as
ST:STUDY_SUMMARY                 	arachidonic acid metabolism, glycerophospholipid metabolism, and linoleic acid
ST:STUDY_SUMMARY                 	metabolism. In conclusion, RDIF entails significant changes in various metabolic
ST:STUDY_SUMMARY                 	pathways that reflect different dietary and lifestyle behaviors practiced during
ST:STUDY_SUMMARY                 	the fasting month.
ST:INSTITUTE                     	University of Sharjah
ST:DEPARTMENT                    	Sharjah Institute for Medical Research
ST:LABORATORY                    	Biomarker Discovery Group
ST:LAST_NAME                     	Soares
ST:FIRST_NAME                    	Nelson
ST:ADDRESS                       	Sharjah
ST:EMAIL                         	nsoares@sharjah.ac.ae
ST:PHONE                         	+971501594048
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	39.48 +-10.0
SU:WEIGHT_OR_WEIGHT_RANGE        	29.09 +-4.76
SU:GENDER                        	Male and female
SU:HUMAN_INCLUSION_CRITERIA      	Overweight (BMI>=25), otherwise healthy, between 18 and 60 years, no chronic
SU:HUMAN_INCLUSION_CRITERIA      	disease, willingness to observe Ramadan Fasting
SU:HUMAN_EXCLUSION_CRITERIA      	Medication use within 1 week, bariatric surgery within 6 months, or any weight
SU:HUMAN_EXCLUSION_CRITERIA      	reduction regimen within 1 month of the commencement of Ramadan
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Plasma01-01_7_1_2834	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma01-01_7_1_2834.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma01-02_7_1_2835	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma01-02_7_1_2835.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma02-01_35_1_2890	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma02-01_35_1_2890.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma02-02_35_1_2891	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma02-02_35_1_2891.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma03-01_8_1_2836	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma03-01_8_1_2836.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma03-02_8_1_2837	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma03-02_8_1_2837.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma04-01_9_1_2838	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma04-01_9_1_2838.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma04-02_9_1_2839	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma04-02_9_1_2839.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma05-01_10_1_2840	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma05-01_10_1_2840.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma05-02_10_1_2841	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma05-02_10_1_2841.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma06-01_11_1_2842	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma06-01_11_1_2842.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma06-02_11_1_2843	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma06-02_11_1_2843.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma07-01_12_1_2844	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma07-01_12_1_2844.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma07-02_12_1_2845	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma07-02_12_1_2845.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma08-01_13_1_2846	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma08-01_13_1_2846.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma08-02_13_1_2847	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma08-02_13_1_2847.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma09-01_14_1_2848	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma09-01_14_1_2848.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma09-02_14_1_2849	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma09-02_14_1_2849.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma10-01_15_1_2850	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma10-01_15_1_2850.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma10-02_15_1_2851	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma10-02_15_1_2851.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma11-01_16_1_2852	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma11-01_16_1_2852.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma11-02_16_1_2853	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma11-02_16_1_2853.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma12-01_17_1_2854	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma12-01_17_1_2854.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma12-02_17_1_2855	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma12-02_17_1_2855.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma13-01_18_1_2856	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma13-01_18_1_2856.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma13-02_18_1_2857	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma13-02_18_1_2857.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma14-01_19_1_2858	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma14-01_19_1_2858.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma14-02_19_1_2859	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma14-02_19_1_2859.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma15-01_20_1_2860	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma15-01_20_1_2860.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma15-02_20_1_2861	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma15-02_20_1_2861.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma16-01_21_1_2862	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma16-01_21_1_2862.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma16-02_21_1_2863	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma16-02_21_1_2863.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma17-01_22_1_2864	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma17-01_22_1_2864.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma17-02_22_1_2865	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma17-02_22_1_2865.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma18-01_23_1_2866	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma18-01_23_1_2866.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma18-02_23_1_2867	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma18-02_23_1_2867.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma19-01_24_1_2868	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma19-01_24_1_2868.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma19-02_24_1_2869	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma19-02_24_1_2869.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma20-01_25_1_2870	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma20-01_25_1_2870.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma20-02_25_1_2871	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma20-02_25_1_2871.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma21-01_26_1_2872	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma21-01_26_1_2872.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma21-02_26_1_2873	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma21-02_26_1_2873.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma22-01_27_1_2874	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma22-01_27_1_2874.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma22-02_27_1_2875	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma22-02_27_1_2875.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma23-01_36_1_2892	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma23-01_36_1_2892.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma23-02_36_1_2893	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma23-02_36_1_2893.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma24-01_28_1_2876	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma24-01_28_1_2876.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma24-02_28_1_2877	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma24-02_28_1_2877.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma50-01_56_1_2932	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma50-01_56_1_2932.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma50-02_56_1_2933	Treatment:Pre-Fasting	RAW_FILE_NAME=Plasma50-02_56_1_2933.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma25-01_29_1_2878	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma25-01_29_1_2878.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma25-02_29_1_2879	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma25-02_29_1_2879.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma26-01_30_1_2880	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma26-01_30_1_2880.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma26-02_30_1_2881	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma26-02_30_1_2881.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma27-01_31_1_2882	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma27-01_31_1_2882.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma27-02_31_1_2883	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma27-02_31_1_2883.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma28-01_37_1_2894	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma28-01_37_1_2894.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma28-02_37_1_2895	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma28-02_37_1_2895.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma29-01_38_1_2896	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma29-01_38_1_2896.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma29-02_38_1_2897	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma29-02_38_1_2897.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma30-01_32_1_2884	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma30-01_32_1_2884.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma30-02_32_1_2885	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma30-02_32_1_2885.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma31-01_33_1_2886	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma31-01_33_1_2886.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma31-02_33_1_2887	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma31-02_33_1_2887.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma32-01_34_1_2888	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma32-01_34_1_2888.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma32-02_34_1_2889	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma32-02_34_1_2889.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma33-01_39_1_2898	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma33-01_39_1_2898.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma33-02_39_1_2899	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma33-02_39_1_2899.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma34-01_40_1_2900	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma34-01_40_1_2900.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma34-02_40_1_2901	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma34-02_40_1_2901.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma35-01_41_1_2902	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma35-01_41_1_2902.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma35-02_41_1_2903	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma35-02_41_1_2903.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma36-01_42_1_2904	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma36-01_42_1_2904.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma36-02_42_1_2905	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma36-02_42_1_2905.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma37-01_43_1_2906	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma37-01_43_1_2906.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma37-02_43_1_2907	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma37-02_43_1_2907.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma38-01_44_1_2908	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma38-01_44_1_2908.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma38-02_44_1_2909	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma38-02_44_1_2909.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma39-01_45_1_2910	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma39-01_45_1_2910.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma39-02_45_1_2911	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma39-02_45_1_2911.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma40-01_46_1_2912	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma40-01_46_1_2912.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma40-02_46_1_2913	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma40-02_46_1_2913.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma41-01_47_1_2914	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma41-01_47_1_2914.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma41-02_47_1_2915	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma41-02_47_1_2915.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma42-01_48_1_2916	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma42-01_48_1_2916.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma42-02_48_1_2917	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma42-02_48_1_2917.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma43-01_49_1_2918	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma43-01_49_1_2918.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma43-02_49_1_2919	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma43-02_49_1_2919.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma44-01_50_1_2920	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma44-01_50_1_2920.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma44-02_50_1_2921	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma44-02_50_1_2921.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma45-01_51_1_2922	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma45-01_51_1_2922.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma45-02_51_1_2923	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma45-02_51_1_2923.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma46-01_52_1_2924	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma46-01_52_1_2924.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma46-02_52_1_2925	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma46-02_52_1_2925.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma47-01_53_1_2926	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma47-01_53_1_2926.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma47-02_53_1_2927	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma47-02_53_1_2927.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma48-01_54_1_2928	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma48-01_54_1_2928.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma48-02_54_1_2929	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma48-02_54_1_2929.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma49-01_55_1_2930	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma49-01_55_1_2930.d
SUBJECT_SAMPLE_FACTORS           	-	Plasma49-02_55_1_2931	Treatment:Post-Fasting	RAW_FILE_NAME=Plasma49-02_55_1_2931.d
#COLLECTION
CO:COLLECTION_SUMMARY            	A total of 4 mL of blood was then collected from each subject into a sterile
CO:COLLECTION_SUMMARY            	container. The samples were stored immediately at –80 ºC for long-term
CO:COLLECTION_SUMMARY            	storage until further metabolomics analysis.
CO:SAMPLE_TYPE                   	Blood (plasma)
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Our prospective study was executed during Ramadan (from June 2016 to July 2016,
TR:TREATMENT_SUMMARY             	corresponding to Ramadan month in the 1438 Hijri of the lunar calendar), where
TR:TREATMENT_SUMMARY             	the daily fasting period covered nearly 15 hours. Data were collected 1 week
TR:TREATMENT_SUMMARY             	before Ramadan (pre-fasting or baseline) and after completing 28–30 days of
TR:TREATMENT_SUMMARY             	Ramadan (at the end of Ramadan). During Ramadan, fasting people abstain from
TR:TREATMENT_SUMMARY             	food and drink (including water) and do not smoke from dawn to sunset. We
TR:TREATMENT_SUMMARY             	compared the studied variables for each participant before and during Ramadan,
TR:TREATMENT_SUMMARY             	meaning each participant served as their control. Participants did not receive
TR:TREATMENT_SUMMARY             	any nutritional recommendations or physical activity advice at any stage during
TR:TREATMENT_SUMMARY             	this study. The Islamic laws of Ramadan excuse females from fasting during
TR:TREATMENT_SUMMARY             	Ramadan while their menstrual period; therefore, the fasting days for female
TR:TREATMENT_SUMMARY             	participants were about 23–25 days.
TR:HUMAN_FASTING                 	Ramadan Intermittent Fasting
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For analysis, an aliquot of thawed plasma sample was transferred into a
SP:SAMPLEPREP_SUMMARY            	microcentrifuge tube and cold methanol added at 3:1 v/v (i.e., 30 μL sample,
SP:SAMPLEPREP_SUMMARY            	add 90 μL cold methanol), vortexed and allowed to sit at –20ºC for two
SP:SAMPLEPREP_SUMMARY            	hours. Next, samples were centrifuged at 20,817 x g for 15 min at 4ºC and the
SP:SAMPLEPREP_SUMMARY            	supernatant transferred to a new microcentrifuge tube. Usually, the transferred
SP:SAMPLEPREP_SUMMARY            	volume was three times that of the original sample (i.e., for a 30 μL sample,
SP:SAMPLEPREP_SUMMARY            	add 90 μL cold methanol, then transfer 90 μL supernatant). The samples were
SP:SAMPLEPREP_SUMMARY            	dried using a Speed vac at 30 – 40°C and the dried sample stored in a
SP:SAMPLEPREP_SUMMARY            	–80ºC freezer for further use or dissolved in solvent for LC-MS/MS analysis.
SP:SAMPLEPREP_SUMMARY            	Samples were resuspended in the starting solvent (0.1% formic acid) where the
SP:SAMPLEPREP_SUMMARY            	volume was three times the original plasma volume, i.e., 90 μL for 30 μL
SP:SAMPLEPREP_SUMMARY            	serum/plasma aliquot.
SP:PROCESSING_STORAGE_CONDITIONS 	Described in summary
SP:EXTRACT_STORAGE               	4℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Samples were chromatographically separated using a Hamilton® Intensity Solo 2
CH:CHROMATOGRAPHY_SUMMARY        	C18 column (100 mm x 2.1 mm x 1.8 µm) and eluted using 0.1% formic acid in
CH:CHROMATOGRAPHY_SUMMARY        	water (A) and 0.1% formic acid in ACN (B) using the following gradient: at a
CH:CHROMATOGRAPHY_SUMMARY        	flow rate of 0.250 ml/min 1% B from 0-2 min, then gradient elution to 99% B from
CH:CHROMATOGRAPHY_SUMMARY        	2-17 min, held at 99% B from 17-20 min, then re-equilibrated to 1% B from 20-30
CH:CHROMATOGRAPHY_SUMMARY        	min using a flow rate of 0.350 ml/min. The autosampler temperature was set at
CH:CHROMATOGRAPHY_SUMMARY        	8℃ and the column oven temperature at 35℃.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker Elute
CH:COLUMN_NAME                   	Hamilton Intensity Solo 2 C18
CH:FLOW_GRADIENT                 	1%B to 99%B in 15 min
CH:FLOW_RATE                     	250 uL/min
CH:COLUMN_TEMPERATURE            	35
CH:SOLVENT_A                     	Water (0.1% Formic Acid)
CH:SOLVENT_B                     	ACN (0.1% Formic Acid)
CH:OVEN_TEMPERATURE              	35C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Bruker timsTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Auto MS/MS mode with 0.5 second cycle time. The ESI source with dry nitrogen gas
MS:MS_COMMENTS                   	was 10 L/min, and the drying temperature was equal to 220℃ with nebulizer gas
MS:MS_COMMENTS                   	pressure set to 2.2 bar. The capillary voltage of the ESI was 4500 V and the
MS:MS_COMMENTS                   	Plate Offset 500 V. MS acquisition scan was set from 20-1300 m/z and the
MS:MS_COMMENTS                   	collision energy to 7 eV.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	Plasma01-01_7_1_2834	Plasma01-02_7_1_2835	Plasma02-01_35_1_2890	Plasma02-02_35_1_2891	Plasma03-01_8_1_2836	Plasma03-02_8_1_2837	Plasma04-01_9_1_2838	Plasma04-02_9_1_2839	Plasma05-01_10_1_2840	Plasma05-02_10_1_2841	Plasma06-01_11_1_2842	Plasma06-02_11_1_2843	Plasma07-01_12_1_2844	Plasma07-02_12_1_2845	Plasma08-01_13_1_2846	Plasma08-02_13_1_2847	Plasma09-01_14_1_2848	Plasma09-02_14_1_2849	Plasma10-01_15_1_2850	Plasma10-02_15_1_2851	Plasma11-01_16_1_2852	Plasma11-02_16_1_2853	Plasma12-01_17_1_2854	Plasma12-02_17_1_2855	Plasma13-01_18_1_2856	Plasma13-02_18_1_2857	Plasma14-01_19_1_2858	Plasma14-02_19_1_2859	Plasma15-01_20_1_2860	Plasma15-02_20_1_2861	Plasma16-01_21_1_2862	Plasma16-02_21_1_2863	Plasma17-01_22_1_2864	Plasma17-02_22_1_2865	Plasma18-01_23_1_2866	Plasma18-02_23_1_2867	Plasma19-01_24_1_2868	Plasma19-02_24_1_2869	Plasma20-01_25_1_2870	Plasma20-02_25_1_2871	Plasma21-01_26_1_2872	Plasma21-02_26_1_2873	Plasma22-01_27_1_2874	Plasma22-02_27_1_2875	Plasma23-01_36_1_2892	Plasma23-02_36_1_2893	Plasma24-01_28_1_2876	Plasma24-02_28_1_2877	Plasma50-01_56_1_2932	Plasma50-02_56_1_2933	Plasma25-01_29_1_2878	Plasma25-02_29_1_2879	Plasma26-01_30_1_2880	Plasma26-02_30_1_2881	Plasma27-01_31_1_2882	Plasma27-02_31_1_2883	Plasma28-01_37_1_2894	Plasma28-02_37_1_2895	Plasma29-01_38_1_2896	Plasma29-02_38_1_2897	Plasma30-01_32_1_2884	Plasma30-02_32_1_2885	Plasma31-01_33_1_2886	Plasma31-02_33_1_2887	Plasma32-01_34_1_2888	Plasma32-02_34_1_2889	Plasma33-01_39_1_2898	Plasma33-02_39_1_2899	Plasma34-01_40_1_2900	Plasma34-02_40_1_2901	Plasma35-01_41_1_2902	Plasma35-02_41_1_2903	Plasma36-01_42_1_2904	Plasma36-02_42_1_2905	Plasma37-01_43_1_2906	Plasma37-02_43_1_2907	Plasma38-01_44_1_2908	Plasma38-02_44_1_2909	Plasma39-01_45_1_2910	Plasma39-02_45_1_2911	Plasma40-01_46_1_2912	Plasma40-02_46_1_2913	Plasma41-01_47_1_2914	Plasma41-02_47_1_2915	Plasma42-01_48_1_2916	Plasma42-02_48_1_2917	Plasma43-01_49_1_2918	Plasma43-02_49_1_2919	Plasma44-01_50_1_2920	Plasma44-02_50_1_2921	Plasma45-01_51_1_2922	Plasma45-02_51_1_2923	Plasma46-01_52_1_2924	Plasma46-02_52_1_2925	Plasma47-01_53_1_2926	Plasma47-02_53_1_2927	Plasma48-01_54_1_2928	Plasma48-02_54_1_2929	Plasma49-01_55_1_2930	Plasma49-02_55_1_2931
Factors	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Pre-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting	Treatment:Post-Fasting
1-Methyladenosine	2682	2770	2408	2116	2578	1596	2458	1900	1616	1422	2194	2400	1862	2036	2500	2524	1738	1654	2594	1520	2186	2116	2294	1352	2058	2138	2298	2260	1730	2058	2614	2622	1896	2020	2776	2376	2034	2250	2372	1564	3752	2366	2162	1946	1272	1832	1988	1704	2366	3116	2554	2842	2602	2284	2420	1770	2916	3264	2720	2394	2826	2230	2064	2172	1884	1910	2296	2946	2014	1816	1814	1766	1822	1570	1824	1804	1966	1956	2404	2172	2562	2950	2634	2682	2518	2448	1016	1046	2572	3682	2180	1762	2464	2422	2296	1994	2486	2996	1748	1586
2,2-Dimethylsuccinic acid	2860	3984	1340	1430	2930	2978	3244	3104	2396	2238	3356	2454	2478	2602	2098	2638	2246	2452	1440	2324	2266	2354	1768	1412	2158	2010	2658	2826	2322	2614	2792	2842	2252	2098	2900	2820	4466	0	1546	2048	2268	2662	2434	2600	1014	780	4476	3860	2432	2086	4410	4490	3788	3148	2404	1976	1946	2266	2014	2716	3284	2620	2234	1972	2666	3096	2830	2692	2838	2658	1154	1350	2208	2354	1120	1398	3010	2610	3202	3408	628	926	1362	1784	5284	4406	788	978	2658	2686	2486	3160	840	1366	3546	3366	2860	2642	842	644
2-Hydroxycaproic acid	3838	3794	3820	26690	5146	5530	5150	4412	7330	7524	5410	4624	4036	4346	1626	1838	5136	5082	5562	5116	3714	3808	3436	3776	5110	4592	5414	5480	5472	5852	7718	6964	5684	6244	6878	7872	6410	7268	8046	7448	48628	5270	2268	2314	2048	1894	4192	3598	2464	2452	4826	4934	3380	3542	1834	1928	4480	4028	4114	4344	3774	3430	5750	5440	2252	3594	4540	3812	2504	2560	2732	2118	2272	2416	2138	1942	2680	2432	3500	22378	1860	1674	1488	1506	3944	3154	1218	1378	3008	2980	2880	2806	2400	2684	5376	5242	2244	2386	1342	1240
2-Pyrrolidinone	1254	1568	2552	1800	1454	1226	1534	1040	1282	1064	1152	1272	1816	1598	1198	1236	1536	0	1824	1360	1412	1388	1124	1574	1182	1104	1140	1198	1076	0	1518	1414	1318	1192	1450	1532	986	1136	1610	1380	1486	1196	2114	1680	4826	3940	1262	1190	5460	5232	1608	1534	1778	1140	1436	1550	2082	2926	2268	2616	1814	1684	2854	2946	1766	1820	3046	2666	1562	2522	2638	2562	1374	1472	3608	3732	1966	1740	2446	2604	3922	3552	2964	4454	2736	3220	2890	2720	1786	1668	1350	1520	4018	2570	1846	1512	2426	2264	2274	2536
3,4,5-Trimethoxycinnamic acid	6402	6788	21188	20098	35494	31728	45306	41000	25616	23184	19326	15020	32172	34992	21012	24148	0	14348	12882	11900	4198	5160	6488	6608	4514	6178	25616	25504	30474	27806	5424	6700	48998	52554	46220	49724	131100	128546	10670	11814	65618	62498	8300	6926	3434	2732	11384	12080	2608	2442	7072	6568	38722	33254	18812	19892	24004	24292	18606	19822	19154	19594	33440	27436	14464	15648	11504	12498	11118	11828	3784	3000	6138	6928	2834	2346	17088	16068	23738	24258	2758	2946	28712	28268	28464	23074	41696	45946	9860	9276	49402	53434	3016	4472	4814	4344	8206	5854	1270	1470
3,5-Dimethoxyphenol	5204	3598	342	596	4502	3156	3088	2192	4428	2978	2008	1526	1486	2208	2150	1794	3326	2138	3332	1872	2764	1934	4162	2662	1616	1510	2056	1590	2038	2028	2458	2040	1932	2104	2026	1534	1888	1684	2378	2152	2374	2198	2312	2126	410	562	2380	2198	1274	1574	1072	1274	2088	1882	2682	1884	2252	2428	1854	1220	2408	1642	2416	1694	1466	1470	2076	1318	1838	1450	1574	1326	1446	1360	1278	1240	1626	1124	2350	1826	2096	1552	1962	2308	1668	1232	1656	1638	2244	1144	2458	1474	2096	1856	1768	1582	1410	1880	1970	1566
3-Hexenedioic acid	3972	4130	3526	2884	3260	3118	3214	2986	1920	2070	2342	3080	3622	2618	1790	2162	2864	3242	2894	2638	3526	3524	1734	1660	3372	3938	2718	2646	2718	2562	3354	2376	2734	3124	2826	2230	4652	4774	2578	2054	2578	2964	3026	3758	1388	972	3292	3468	2346	3018	4114	4768	3104	3366	1650	1588	2336	2410	2042	1858	3416	3098	3176	2986	3952	3968	2800	3278	3212	2856	1794	2028	2966	4032	1610	1520	2852	2496	2362	2130	1272	1230	1618	1560	1592	1700	1444	1174	3876	3432	2706	2790	1948	2612	2870	3294	2990	2882	1018	1384
3-Indolepropionic acid	15254	13914	3540	3308	4242	4014	14976	13616	1792	2172	1386	1378	8676	10390	4948	6038	4178	4674	5100	6034	3508	3224	3824	2830	2412	2986	7928	7224	6648	6172	7386	7356	2784	2616	1442	1568	4892	5198	7880	7186	7870	7046	6090	4812	0	0	12648	12668	392	222	15880	14792	7188	8784	4478	4932	9802	10004	828	1014	2932	3580	9508	9724	5412	5020	3898	0	4682	5976	1682	1582	3070	3250	1394	1614	1206	1332	2862	3330	950	946	2206	1928	1056	1254	844	922	5726	6342	2442	2610	788	804	1904	1482	2466	2686	424	378
3-Methylindole	21518	20958	16570	16194	24850	18636	19932	20298	19370	18562	22846	21276	16686	18168	15806	31550	22126	21972	23428	0	19820	21004	14504	13482	17296	16462	18484	21578	24570	22804	26538	28130	23394	22718	17872	19154	17168	20698	19628	18386	24436	21476	25598	23000	10404	10856	25792	22932	19950	20136	23434	23578	26774	24942	17258	17184	15464	13368	17104	16800	22694	22628	18390	18452	16720	16214	16494	16216	15260	16284	14374	15976	18740	18020	10244	10506	15322	15334	17520	18484	10102	9472	14014	15496	14684	12918	5478	4720	19048	18218	59888	0	11710	10174	20462	21068	19234	18302	8952	9116
3-Methylxanthine	2956	3782	712	538	2844	2506	2994	2618	3898	3636	5908	5996	1206	1482	3850	3406	1398	1836	1192	768	19100	19652	1080	1014	5944	7078	19770	23420	14850	13392	3324	2996	2368	2318	4674	3696	1484	2000	4076	4196	836	1252	4282	5426	744	674	188	240	1894	2108	1500	902	3862	3638	3114	2302	3924	4458	2396	2788	5430	3876	1156	966	1550	1186	1504	1674	1054	924	14254	13560	756	660	560	660	4212	3840	14076	13384	504	450	1792	2546	2440	2046	584	480	2568	2490	1404	1894	870	804	0	440	464	810	2302	2324
4-Aminohippuric acid	3114	3170	3316	4192	5914	6768	3512	3688	6338	6964	5198	5188	4810	5250	5366	4942	8132	6214	3570	3754	3968	4300	4122	4156	4268	5324	5462	5448	2742	3240	4656	3636	2230	2592	4198	4166	6510	5714	6264	7164	3954	3958	5672	5242	6604	5902	3796	3206	2496	2924	3652	3328	1846	1848	2674	2298	6412	6912	2228	2888	5756	5786	2764	2316	6802	5752	3420	3658	2590	2976	2678	2644	5788	4618	5224	6680	3520	2562	4330	4584	4746	6132	4614	3350	4546	5500	4126	4402	7312	7830	5354	6646	4084	4200	7718	7958	5720	4118	5142	5492
5-Hydroxyindoleacetic acid	12962	15832	10406	10936	16540	15484	11130	10790	8588	9784	11926	12820	6432	6206	9470	8756	10440	10412	10356	9524	13184	14224	7202	6564	8512	9672	16850	15672	8532	10542	15684	15500	10370	12580	10874	11112	8614	9140	8350	8730	10752	11080	9440	9896	3914	4140	7990	7436	13642	13756	12882	12960	14978	14996	10146	9558	8528	8946	9524	7716	13476	14866	8218	7240	9902	9264	9116	9194	10224	9188	7568	7236	8448	9322	4384	4324	12980	12204	9872	8112	8818	7894	6308	7606	8020	8724	3054	3032	13382	12656	11058	11106	5336	5186	7792	7834	6586	6428	4224	5358
5-Methoxytryptophan	4794	5088	2736	2286	3538	2938	2926	2810	2318	2380	3940	3990	4620	3890	4378	4754	3726	4128	3258	3024	4034	4246	3190	3586	4540	4268	5168	4768	2064	3318	4374	5054	6292	5778	2880	3356	8898	10472	6440	6470	3386	3346	2354	2208	2302	2084	2054	1916	2412	1824	4990	4516	2082	1580	2282	2266	1414	1570	1834	1860	2768	3446	3716	3682	4760	5084	3304	3424	1806	1962	2462	3624	3278	2518	2738	2832	2724	2852	3408	3284	1872	2202	2486	2550	1874	1482	3078	2278	1852	2278	2290	2888	786	958	3270	3786	1816	2316	1170	1214
5a-Androstane-3b,17b-diol	66916	62584	31042	27688	42518	49278	55312	50480	28632	23882	25000	25476	33664	40394	32160	26444	20390	22112	17156	19410	33646	34440	53154	50188	33794	41700	14362	13180	11594	13322	27680	26136	14906	13184	24340	21810	24574	22812	27088	29406	9696	11292	21070	23042	32968	27306	17670	16686	87786	83284	19712	21414	19696	22854	51650	37140	18412	19782	23860	30006	29648	30790	23824	28398	15964	15580	42708	44504	30118	28654	55398	51184	15724	14878	74562	77466	22438	23736	30886	30374	26462	23200	39288	38616	133292	110296	24732	31982	13972	9164	17814	21342	29488	36662	27990	19660	26146	29184	66944	53642
9-Methyluric acid	2140	2142	972	1522	2096	1292	4730	4402	3280	4410	2150	2828	422	318	602	674	1036	708	532	506	2202	0	598	678	1930	2124	5596	7276	2220	2318	3706	2424	1656	1716	2160	1152	840	968	314	286	570	322	3368	3032	0	0	104	0	484	476	1068	926	2788	1822	1740	2110	1164	1104	702	858	3886	3842	0	264	704	688	1888	1684	916	944	2164	2394	1032	878	458	580	2764	2178	862	1026	1200	1162	1112	1308	2010	2416	0	0	4354	4664	324	0	0	0	284	316	284	286	472	0
Acetaminophen	7550	7236	5138	5252	7598	6226	7010	6910	6998	7576	7298	7762	7268	6334	25924	26024	6160	6286	7202	6552	7606	6366	5874	8244	6784	7178	7038	6364	7642	6594	5758	5902	5530	5664	18122	22656	7010	7266	6550	6750	7388	7008	6592	6556	18766	20596	8558	8246	5848	5592	8898	6964	6422	6188	7464	7032	5368	5530	4210	4456	10458	11494	6474	8388	308780	303686	17126	17542	6414	4050	4718	5298	6146	5862	12236	10688	5588	5016	5662	6684	25874	28556	7746	7210	6944	7212	1314	1538	6856	6136	6738	5274	7204	6732	17092	14606	6926	8162	6718	7306
Acetaminophen glucuronide	0	0	0	0	0	0	0	0	0	0	0	0	238	592	9000	7886	494	324	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4782	5110	0	0	0	0	0	0	0	0	5376	6480	0	0	0	0	0	0	0	0	0	0	0	0	0	0	510	540	0	0	23700	22408	18838	16394	0	0	0	0	0	0	1268	1644	0	0	0	0	8422	8576	0	0	0	0	0	0	0	0	0	0	0	0	3866	3582	0	0	0	0
Acrylamide	25430	19284	31432	29876	19584	17168	17644	15658	14932	13438	11174	13506	20488	19048	37790	32730	29558	25126	18264	14350	21706	24844	26342	28220	32594	30094	16538	14928	2658	3886	23428	18680	25258	26700	17388	22624	28158	28390	6464	7948	20718	18526	24796	25660	16000	14492	13614	13862	134018	122444	21798	21422	12712	10530	21506	18132	38374	43330	36954	36862	37056	30884	21038	23100	15630	16606	31164	33950	35840	29270	8684	9264	16106	19900	38032	35470	25472	22658	129322	96160	6682	5534	21368	20724	52208	52212	1732	1768	18426	25432	50026	21624	29360	34174	31600	28466	47678	41516	2968	3084
All-trans-retinoic acid	55772	54536	28330	31030	32618	30506	65026	58894	30734	30388	26474	22488	40966	40474	37958	39326	26674	26224	26742	25728	41880	38540	27052	27668	46168	49158	27466	27878	21122	20258	26296	25048	20646	20296	33652	33866	17608	17394	35524	35270	20978	20330	35992	33584	10428	11918	23370	22536	35370	35370	40278	41882	36986	35160	25666	23620	23786	24870	28800	33074	28996	27070	27672	25248	44478	42788	38216	41850	29880	30898	22684	24536	35596	35548	36318	33646	40638	43974	16668	17230	7712	6844	12514	16360	57290	46256	7040	5418	33154	31166	44182	40988	12162	12154	26512	27920	25832	21564	21430	18484
Alpha-N-phenylacetyl-L-glutamine	34772	31242	15304	14854	4412	5152	44662	52034	28332	23704	25066	24796	10394	10950	37116	35326	5074	5852	2880	3444	18434	19858	20060	21708	42298	46196	15506	14032	11126	11772	52686	53160	19496	18304	61406	62250	33650	34106	41968	43954	11550	9736	26310	27698	2352	2354	14678	14798	13440	11326	31086	34462	21256	20664	3702	3160	23288	22066	8402	6980	35524	36292	9114	10554	26914	24194	3494	3860	2412	2796	22544	24358	20286	18666	23928	24828	17464	18190	24406	23722	14868	13714	10406	14530	40310	35290	5054	5186	33184	31438	40600	40282	6728	7748	10090	9494	21662	23214	5312	7220
Aspartame	10980	9702	5610	6060	13192	10878	7886	9514	9620	7908	11272	10940	9180	8554	3788	2806	20090	22390	11084	10514	14366	16484	8926	8076	16434	16264	14820	16198	16686	16084	24480	24272	33140	34322	15144	15252	27124	31438	17014	16886	23860	25456	3454	4400	3028	3962	2582	2604	5030	5968	3486	4454	1654	1656	708	1110	838	1092	3692	3382	1996	2020	3718	3626	2016	1986	3056	3088	2944	2350	4950	5306	8126	6742	3078	2520	2114	1536	7748	7088	240	466	2222	1436	1470	1304	1888	1856	1342	1150	1310	1088	1264	752	4808	5118	2080	1686	1004	1346
Azythromycin	0	0	3698	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4720	0	0	0	0	0	0	0	0	0	0	0	0	7138	0	0	6292	0	0	5518	0	2700	2558	0	0	0	4538	2882	2530	0	5082	0	0	0	0	0	0	0	0	0	0	4996	0	0	2892	3460	0	2868	3004	0	0	0	2556	0	0	0	3308	3154	3200	0	1696	0	0	2462	0	0	0	2456	2804	3132	0	0	0	0	4200	0	2508	0	0
Benzocaine	27366	27730	12174	12476	21162	19580	21904	26206	18004	16176	36696	34094	21398	19684	12782	10836	29924	28270	19454	17966	32346	27464	26446	25792	23884	26562	25684	49434	20842	21698	32846	29236	31516	31692	18888	21178	26030	28456	30396	28296	23372	20824	15040	12500	8476	8238	8946	8576	13212	14438	17032	17624	9182	10822	6188	6524	8104	6824	7400	8058	21386	19952	11012	11550	16082	16584	11416	11992	9276	9130	13350	14998	22080	21450	7572	8148	11408	11014	9866	10470	1480	992	10854	12438	8668	7004	3906	4242	9840	10412	6290	6264	3562	3822	16402	16580	4520	4770	5586	5968
Benzoic acid	7160	11558	5828	5648	6802	6824	5386	6766	6424	10962	5342	5298	2130	5376	4126	4722	6970	6450	5914	6378	5394	4460	6204	6126	6578	7018	6284	5790	5566	5564	10858	10214	6964	7150	6282	5014	6044	5610	6664	7088	6904	7326	8278	7942	3894	6668	5656	5140	6482	7794	6850	5968	6784	6976	7728	4476	5008	5070	6694	6398	4876	3732	6278	6102	6120	5626	5800	5362	6008	5506	4074	4000	7020	9480	4906	4720	5686	4980	4370	4148	3674	3972	5198	4414	3554	3018	1696	1748	4588	4698	4470	4008	3566	3014	4964	5988	4638	7736	3628	3058
Caffeine	343014	338072	14124	15742	105466	106890	253728	267024	165412	170578	364408	355996	5178	3914	253206	250158	86882	79538	69698	68078	221672	215122	155048	150622	410370	406742	167304	164706	140326	133828	402692	428742	123458	120796	303688	301718	29360	27492	133162	138842	25474	25412	105068	101976	5484	5662	10434	9830	147032	139784	135624	137014	88958	89154	107758	114516	82534	81738	113688	107530	615820	603734	73586	74748	67024	64308	161862	157084	104848	106296	153922	157596	68004	65944	23910	20566	66714	69508	66728	67832	50928	54352	108546	106476	259778	229816	20486	21428	207156	205112	5902	5184	4376	3854	3538	3214	3754	3816	95468	83108
Cinnamic acid	31850	29784	26310	28540	25644	31934	29298	28758	29844	26484	25220	31348	23798	25064	23006	22746	31246	30384	28312	27572	27606	27338	24120	23782	31188	29930	25744	28732	31090	24254	37002	34948	34910	35084	24114	25114	28250	32022	33702	31578	27462	26860	25998	28574	16436	18044	23930	24264	33402	33870	27374	26366	27386	28690	17974	19844	21158	20450	25354	26512	26704	28412	27286	26568	25560	25510	24130	23498	25484	23072	21932	19570	25288	27960	19378	19230	22254	22902	23494	25208	16578	16516	19208	17862	18600	18512	12258	10642	28322	29484	24802	24152	16628	18308	27356	26988	21138	22036	15684	15012
Cortisol	23238	22328	10288	9070	9278	8226	9040	11368	6454	6614	12034	9916	5978	6598	20822	21074	17314	17032	16752	15476	17836	17364	8530	8188	13974	13908	10868	11578	13696	11184	16632	14556	7828	6222	15210	16936	16566	17108	25776	28738	23706	19626	33994	32310	8214	9450	27690	27650	15154	14524	7564	9012	11886	9872	9084	8510	8872	9040	8136	8376	11778	10604	14390	15002	10398	10730	7856	9194	6924	8226	8652	7564	5220	4818	7564	7226	8240	9346	9222	9118	4224	4610	3964	4544	0	5192	3772	4514	22138	19836	7222	7638	9176	8620	7080	6554	5262	5364	6084	5450
Creatine	1822	1468	2758	2468	2272	2140	1352	1300	1652	1636	976	948	3692	3598	1588	1726	2130	1898	1042	1226	2388	2962	1542	0	3234	3246	1760	2072	1506	1568	1298	1700	1954	1850	1772	1724	1554	1462	2452	2444	1776	1772	3298	2990	1870	2024	2720	2882	2214	2632	1854	1790	2594	2412	1748	1570	1840	1360	1628	1588	828	954	5226	3606	3164	2974	1976	1596	1156	1268	2198	1612	0	1640	2586	2016	0	1318	1312	0	804	752	1170	1466	1426	1420	746	870	2440	2062	2878	2552	1930	1592	2172	2290	2160	2076	1524	1532
Creatinine	4188	3096	3548	3088	3042	2262	2660	2320	1984	1912	3062	2624	2104	2192	1960	2474	2886	2532	2766	2162	3298	3460	2516	2278	2244	1906	3474	3542	2604	2338	3710	2772	3058	3002	2298	2226	2996	3706	2276	2176	3006	3292	3206	3716	1122	1004	2098	2026	3294	2530	3940	3640	3512	3450	2040	2034	2954	3108	2558	3430	3498	3002	2270	2384	2360	2498	3134	3126	2994	2702	2016	3208	2784	2764	1800	1772	3928	3634	2280	2694	1916	1864	2746	2788	1900	1416	1586	1776	2694	2720	2532	2620	2620	2546	1988	1902	2292	1844	1626	1708
Cyclohexanone	2206	2102	2176	2676	3928	3282	2920	8994	5334	5240	2584	2552	3632	3736	1266	1372	6550	7080	3912	4314	2684	2466	2460	2280	3570	6128	3506	4134	4166	3950	4770	3936	5488	4234	7288	6126	3966	7720	9422	5608	3564	4368	2696	1428	1652	1138	5216	2318	1600	2128	3998	5322	2434	2344	1414	1292	2690	2662	3170	5894	2066	2990	3708	3392	1662	2016	3818	2380	1338	1516	1710	1532	2058	1526	1310	1350	1826	1722	2362	2828	1108	0	0	924	1520	2762	0	1156	1980	2004	2390	2472	1474	1262	3588	3926	1512	0	1048	910
D-Alanine	0	2972	2488	2534	0	1660	1870	0	3134	0	0	0	0	0	1544	2644	0	0	1858	3506	0	4868	1148	0	3942	3144	0	0	1830	0	0	1512	0	3270	0	0	1330	0	0	5700	0	0	0	0	3418	2498	166	0	4454	5646	646	864	4498	4174	194	654	0	0	0	5148	0	0	4630	0	0	0	0	0	5556	4462	2912	4026	0	2934	0	0	2692	4948	0	0	566	312	2580	2978	0	2732	718	0	666	0	5876	0	1200	706	6774	5316	0	0	0	0
Deoxycholic acid glycine conjugate	4636	4924	1628	1688	0	662	18390	15078	2168	2092	3584	3440	1200	1166	1196	1056	1650	1320	922	968	3876	4010	3924	3250	9246	8056	2018	2438	7302	7128	23632	19276	2282	2728	1318	1236	6108	5388	5096	4566	8454	9092	12470	14130	1418	0	18324	16832	3846	3966	24260	26078	10276	8008	3068	2754	1176	924	2082	2222	6060	6698	2398	2562	2342	2276	3386	3640	2460	2598	1760	1318	1342	1788	5164	4710	1046	1466	2104	1914	940	526	2260	2078	3060	2480	2626	2032	1056	1250	4716	4616	904	776	4990	4356	3956	3784	524	580
Diacetyl	1708	2426	3312	2386	4332	3196	1756	2494	4920	4096	26952	3750	2602	2258	1006	978	2856	4170	3114	3706	2568	1906	2238	2674	2190	2904	2882	4032	4254	4112	3444	78192	4192	3140	4964	3494	3538	4372	5118	5322	2972	4192	1126	1414	1114	1260	2796	2656	1416	1454	2126	2902	2112	2184	0	0	2564	3956	3134	2798	2000	2014	3080	3002	1550	1564	2068	2424	1434	1442	1666	1552	1688	1614	1182	1158	1926	1662	2586	1692	978	6718	0	986	2320	2120	0	0	14804	1754	1888	1570	1556	1634	2848	2982	1310	1296	942	0
DL-2-aminooctanoic acid	4412	3826	1546	1314	2856	2936	2732	2690	1120	1386	1298	1860	946	614	1364	1410	3422	3358	1810	2110	1204	1054	962	932	1998	1548	1376	1722	3766	3740	2120	2422	2714	3162	3532	2834	4334	4880	2866	2486	3746	4350	3946	4248	516	708	4536	4410	1800	2070	3222	2800	2206	2320	7660	8346	2468	2112	1016	1098	3820	3122	588	800	956	772	3026	2050	1496	1244	354	600	1280	982	1580	1984	1388	1070	4612	3780	514	752	934	632	1442	1746	682	548	1706	1848	2348	3004	1664	1274	1290	852	2062	2350	1238	890
DUMP	5546	5206	4362	4898	5114	5026	4856	5336	5588	4702	2228	3108	3320	4668	3842	4122	3194	3832	3964	3770	3286	3296	3178	3036	3962	3804	3964	3736	4232	4886	3052	3356	4594	3404	4332	3790	3616	3422	4798	4170	4276	3324	4686	3660	4234	3798	3892	3740	4862	4928	3916	4674	3590	3822	3300	3224	2826	2728	4150	4682	3670	3432	4272	3828	4496	3290	3836	3446	3720	3462	3790	4346	4530	3948	4398	4184	2830	2166	3376	3320	2304	2930	3204	3096	3264	3986	1788	2122	3992	4358	3854	4234	2684	2742	3926	4394	3222	3356	3620	3336
Glycerophosphocholine	4204	4418	7422	7752	3802	3330	3232	3432	2876	3082	3484	3374	3334	3410	5016	4308	4520	4350	3048	3266	4044	3778	6770	7334	3430	3388	2984	3002	2624	2936	3590	3742	2786	2598	3876	3628	4728	6224	3976	3728	2410	2716	3132	3222	12102	11590	3190	2314	9448	10538	4072	4248	4242	4146	6448	6362	5638	6664	6264	4914	4500	5916	2818	3236	3128	3750	7412	5110	5786	5796	10262	10474	3824	4240	10996	10818	4532	4696	6454	6494	6542	5468	8870	7780	11130	12908	6248	4818	2002	2478	4134	4400	6786	5992	5248	4146	5110	6418	6102	6220
Glycyl-L-leucine	6536	5494	3916	5144	3374	3648	3954	4520	5146	4632	1818	1494	6108	8534	2964	3354	5544	5720	5296	4596	5872	6556	3096	4528	6916	7042	3914	3258	3978	3826	4880	4804	6208	6216	6056	6328	7388	6786	4160	5070	9192	8068	1670	1558	7498	6446	1306	1562	6586	6034	968	1204	4950	6776	1408	1578	1872	1348	8412	8346	982	952	8556	7194	2848	2122	1282	1266	12236	13042	4610	5980	5846	4476	2004	1764	5590	5614	1556	2156	270	228	4772	5544	7344	7470	2276	2576	1102	1242	2214	2422	1616	1356	9824	10088	1480	1442	3266	3292
Guanine	1422	1820	1846	1082	722	618	1070	1924	1634	1720	1656	1466	916	848	976	648	2282	2028	1802	1646	2312	1812	3180	2732	1758	1864	504	308	702	748	3534	2766	1116	1606	3600	3930	3212	3550	162	440	1718	1420	1940	1374	2070	2118	1160	922	738	874	5090	4560	3154	3662	456	418	468	590	2180	3118	2354	2056	1310	1008	2018	1484	11238	9308	6212	6610	1562	1498	3608	4408	2484	2884	3904	5872	1330	456	662	686	1010	1256	8622	7510	498	494	482	606	1524	1926	0	0	1516	1604	2358	2720	284	192
Guanosine 5'-triphosphate	4088	3752	3448	3760	4672	4222	4298	3780	5622	6218	3318	3652	4312	3504	1722	1514	5076	3788	4768	4934	3342	4502	3192	3306	3478	4088	4496	5258	4986	4330	4670	4122	5624	4224	4616	4416	5136	5428	5398	5294	4172	4348	1672	1894	1470	2162	3876	3690	2228	2160	3364	3332	0	3304	1814	1972	3504	3550	0	3316	0	2910	3466	4322	2276	2182	3362	3194	2292	2516	2116	2186	1966	2094	1756	1742	2018	2548	3090	2520	1666	1880	1298	1760	2370	2464	1232	1306	2732	2770	2024	2852	2640	2836	3666	4002	2372	2300	1350	1116
Hippuric acid	6994	6570	3102	3056	2722	3148	8566	9906	2970	4046	18978	16592	1790	1732	5920	5208	6148	7260	2050	1622	6098	6826	6476	7438	14624	14926	16344	16808	7736	7072	34382	41158	9878	9132	8750	9122	25098	24656	5316	6472	11694	10698	17098	16782	226	0	4058	4180	1742	1252	59894	60468	27096	31034	2714	4012	6958	6448	1496	1720	27630	24786	5312	3730	6590	6114	2234	1842	986	1568	5022	5802	3980	3506	1802	1992	10496	10578	9280	12456	3884	3638	2066	1470	5986	5258	1240	1248	10900	15562	4568	4086	744	592	23900	23944	2624	3370	3228	2754
Hypoxanthine	5162	5894	5426	5508	2602	3094	4160	3940	6316	6466	46448	50216	2628	3208	31002	27852	43970	42004	48624	44284	55674	55238	34388	32744	66448	61552	14950	14672	11720	11968	37446	42218	45188	43720	124236	123304	82578	77756	11100	10954	46486	38116	23764	21296	20938	19966	12312	11930	12704	9438	39532	40364	31146	34386	2514	2936	6128	5392	16198	16408	17418	19018	2090	2290	8286	8848	66382	60172	59690	60784	13916	15796	22268	20430	22152	23308	17786	16942	2784	2406	4820	4168	6204	8674	53902	55904	884	754	3426	3462	0	16038	952	1204	9706	9598	27794	26660	1618	1790
Indole	78006	74676	49844	49168	87064	84588	72202	67524	67250	68966	71968	78236	59664	58482	45984	227900	75582	0	80464	73964	63158	66352	43424	43378	57674	57190	63204	67820	72834	77532	97762	0	71214	69548	53188	56174	56582	55980	57144	59702	80126	76632	73050	71528	26962	26432	75606	75378	62568	67458	69976	67632	83478	81286	49592	45824	38240	37902	51636	46516	69510	70000	55502	57628	55284	51876	44746	52188	47392	48010	34642	38172	56692	54392	27636	28554	46166	45908	56948	58550	27540	24110	39034	39160	34478	37068	10918	10992	49460	51956	395588	65656	28608	29848	58544	56206	56096	52292	24486	25408
Indole-3-carbinol	33010	32572	23710	23216	38086	33810	31376	30064	33464	30554	34270	31198	26490	27536	22938	58218	29312	34124	35114	33838	29166	27514	21448	21866	25246	25684	28532	29262	34370	33440	41420	40032	31244	33650	25992	26034	29340	26110	27986	25318	32958	35412	30884	34286	12786	13876	33090	31920	26282	26724	31420	33314	36250	36576	26120	24590	20854	19380	24430	25296	34244	36116	24334	25724	25314	23822	21368	23488	22242	24658	19750	20648	24984	25236	14606	15794	23056	24396	27282	28188	16788	13906	19384	21956	19270	17228	7268	6262	26238	26276	103518	31128	14460	15036	27070	27542	26148	26166	13114	14586
Indoleacetic acid	4342	4462	3256	3166	3880	4340	11546	11612	3606	3454	2388	1882	3648	3276	7536	6748	3124	2552	3206	2518	2840	0	1632	1806	2008	1894	3708	3976	3860	3898	4548	4910	2868	3054	2596	2476	5406	5294	3642	3888	8554	7330	4394	4862	1424	1216	3138	2392	1696	1916	9922	8116	19656	18158	2034	2384	4566	4292	1832	1990	3112	0	3042	2436	4102	4386	2380	3014	2176	1832	2274	2016	2064	2688	910	1074	1852	2118	4762	4938	1406	1644	2290	2800	2570	2106	448	506	5346	5316	6414	6214	878	922	2502	2374	1642	2068	1366	1042
Indoleacrylic acid	84968	86754	26442	27794	25856	24844	114284	112314	36876	35676	36704	37742	24232	22626	50686	49012	24660	25404	37162	37670	112664	107788	17838	18090	10980	11032	68584	69506	48308	48620	32244	36354	33652	27152	54974	58706	31910	31812	94954	95122	76266	74666	20782	20874	45570	43536	77946	76596	19936	19996	93860	88902	35756	35840	28770	32518	110202	111906	31432	30226	41384	38880	45032	40540	49572	47918	26976	26938	45928	48696	92772	101354	17384	15876	16626	18084	68992	66666	54330	56350	42598	44452	7176	6078	37026	31212	3912	4706	165910	172620	72934	76106	24500	24638	115588	115382	63020	62614	21180	19864
Indolelactic acid	8366	7474	3504	3846	8444	8734	7890	7946	4786	5518	6540	5790	0	4602	5434	4032	6452	5292	3824	4656	11904	11506	3372	2844	5468	4920	8832	8666	5972	5688	6826	7004	4438	4706	2976	3112	6256	6146	3304	3798	6696	6716	5688	4906	1990	1542	6146	5760	4106	3716	8984	9440	8130	9072	6092	5694	3286	3238	2724	2914	6610	7608	2816	0	4430	4046	3050	3304	3042	3042	5032	4560	3086	2858	1756	1712	3316	4030	4406	3812	2714	1608	2866	3028	1882	1618	1102	1330	3196	2964	6460	4858	1508	1492	2764	2988	3054	3072	2420	2312
Inosine	804	708	820	1120	572	640	770	600	944	910	7258	8136	418	586	3920	3350	7652	6392	6942	6006	10318	9010	5628	5374	9652	11544	2214	2036	1672	2078	7676	7576	8194	5946	26578	22692	15676	13988	1560	1524	5810	4966	2764	2750	3066	2726	1550	1212	1332	1442	6574	6450	4326	5004	634	406	1034	1130	2586	3310	2878	2540	478	0	1278	1286	10258	9098	8216	8242	2684	3088	3582	3334	3760	3010	2954	4660	566	344	736	644	784	1144	8244	7534	0	0	732	614	2196	2210	0	0	1252	1828	3642	3346	264	0
Iso-Valeraldehyde	3034	3292	0	3486	4922	0	3422	3948	7996	8986	3784	4904	3724	3688	1238	1172	5892	4678	4204	5352	3334	3556	3240	2572	5426	4254	4612	6256	5442	5556	6196	8042	6394	5050	8130	6798	5594	5982	7804	9336	4674	5526	1800	1806	1662	1528	3538	3378	1940	2000	2976	4590	3400	4908	1644	1448	4218	5552	4020	3866	3008	2676	4714	4644	1946	1814	3568	3100	1878	2070	1610	1694	1382	2160	1574	1958	2410	2360	2532	2396	1186	1056	1110	1324	3398	15100	1190	1178	2632	1992	2718	2322	2066	2252	5446	5022	2328	2602	986	0
Isobutyric acid	5194	4836	5136	5752	7188	8088	6406	5756	13798	11298	7276	7470	7888	8448	2980	1556	10944	9408	9208	7332	8648	7726	5252	4386	9274	7094	8844	8188	12874	11094	10654	15440	10594	11236	16680	16990	11660	12898	10924	17254	7984	8994	2656	2218	3048	2340	5908	7382	4792	4656	8376	5820	6228	9112	2270	1832	7436	7030	6272	6956	4892	5098	11526	11710	3198	4664	5506	6456	3334	3780	3150	2862	2606	4326	2154	2602	4200	3348	3912	7256	1630	2078	1898	1974	5924	4772	1462	1748	4266	3488	4718	4970	3654	3130	7642	8628	4216	3314	1670	1466
Isovalerylcarnitine	22710	20946	16798	16808	31860	27648	31852	32624	29422	24088	36006	20592	16410	14630	20294	21530	34204	31848	25678	28066	41534	36846	22882	25244	11836	11754	48354	47140	46744	45854	35370	33828	38350	40274	19972	20742	22658	25692	17436	17528	36024	34172	46248	46516	8962	9286	17958	16034	35624	36514	25560	24146	37116	38056	15838	16258	25540	22676	17172	17514	21054	33510	18610	16066	14750	0	20510	21220	17990	15682	28494	29948	17148	17020	12532	11108	14174	15714	40538	41918	16018	14386	14482	13840	8594	8448	5974	5416	14566	13048	40816	37714	22304	20962	12742	13672	10754	10218	14094	14104
Kynurenic acid	2576	2244	1400	1446	2440	3090	2206	2354	1726	1440	1834	1992	1452	1380	1380	1268	1942	2470	2116	2122	2046	1742	3168	2838	1996	1700	3712	3450	1658	1592	4024	3362	3180	3312	1124	1454	2610	1924	1258	1584	3258	2934	2348	2264	636	598	3030	1838	2760	2252	2760	2988	2082	2668	2492	2384	1256	1224	1190	1236	2312	1936	1626	1976	1612	1788	1546	1736	1772	1420	1474	1520	1650	1760	852	1106	2506	2468	1696	2178	1682	1566	1444	1658	1172	1176	794	878	3178	3200	2268	2672	1600	1314	1400	1352	1324	1572	1458	1702
L-Acetylcarnitine	62538	61900	45950	40856	61928	58864	57000	54764	34408	30668	43292	53390	83048	46652	35018	33440	47354	45720	41536	47296	60312	63368	12010	15590	63944	69472	42076	43058	47776	47688	41322	36646	45048	41304	37700	35274	76982	78490	32588	36050	44324	48564	59398	57890	11586	7772	58408	52716	25596	39204	59868	58454	48530	49110	17878	17582	31396	34090	27722	28744	60496	55832	43084	45404	63342	71576	49274	50496	59004	47738	26470	28032	41986	54486	17782	15434	40516	29954	34262	35490	5526	8234	18340	12090	10800	9654	8972	9080	59870	56604	37870	35200	23706	19760	46978	54806	46380	49964	10236	10538
L-Arginine	9320	9300	7876	7812	7680	8330	9998	11088	13696	12778	12232	12368	12676	12360	8348	9180	13040	14318	11102	11824	17032	16502	15106	14396	12560	10870	13464	12776	11590	12656	11256	12620	16528	16282	14570	15028	13030	12594	14250	14436	17298	16292	12004	11814	13724	12210	8868	7868	14934	12182	10494	10110	9412	9740	9820	10462	9392	9298	15026	14164	10888	10956	12902	11496	13360	13178	14208	14542	13900	15670	17086	16070	17018	16450	9310	10022	15660	13528	10968	9938	6392	6488	10284	10762	12790	11304	9018	9736	8832	8302	12916	11586	10254	9306	15646	16710	9074	8390	11156	10810
L-Aspartyl-L-phenylalanine	57784	61650	24188	26566	35616	37048	37522	38964	29868	31742	43038	46650	48700	44704	50414	50028	48080	42762	31160	33170	43512	47016	39808	40268	56978	53106	55350	59990	28914	27926	57444	54920	60236	60098	32906	33352	90756	96668	73616	66676	41970	37214	27362	25616	24634	26270	20134	20152	19148	22124	51020	51476	19516	15334	22590	23368	17440	16146	18966	19210	35358	34140	40898	41778	47064	56972	34528	36808	19844	18878	28556	33306	29632	32780	32390	30802	24666	26662	37276	37774	19262	18410	25526	24926	16580	16412	24206	23602	22642	23322	23582	23252	9802	8856	37300	36428	18964	21744	9012	8558
L-Carnitine	55314	55882	57818	51414	49438	51628	65476	65300	48874	46822	52750	55548	43698	45488	31586	34628	50948	52560	46096	45958	60784	59508	36238	36990	34820	35608	38102	39042	58204	57320	52862	51658	54670	54452	49464	50170	39208	39010	48828	48664	44474	44012	61218	59956	41564	43694	42402	44036	46478	47794	63386	62382	58568	56048	40782	43650	71558	69604	61682	58144	58174	56168	52752	51060	46094	47242	52848	57334	55508	52088	56944	51642	49328	49668	34884	36090	50842	46602	47966	51158	25356	26376	39464	38756	46444	47876	28146	27022	41238	40000	56044	55302	44276	46182	61906	57066	49402	50518	31776	29238
L-Histidine	3318	3376	4164	3922	4856	3566	4308	4332	3938	3740	3552	2776	3656	3524	2918	3012	3616	3742	3480	3304	3368	3942	3224	3594	4086	4156	3474	3322	3796	3522	5324	4330	4396	5228	3602	3986	3822	3634	3138	3482	3604	4274	4684	3416	3402	3274	4470	4586	3202	3898	4254	3852	3032	4082	2766	3140	3188	3510	3478	3498	3358	2902	3032	3386	4390	3856	3284	3412	3642	3934	4080	3954	4512	3728	3284	3572	3608	3520	3364	3078	2992	2652	3284	3816	3104	3008	2896	2602	2764	3430	3252	3246	2782	3196	3708	3438	3604	3290	3144	3752
L-Kynurenine	9632	8878	8252	8462	10382	10416	7406	7676	6312	6670	8216	9304	5172	0	7548	7320	7572	7772	6196	6258	10426	8772	4028	4616	5106	6092	12322	12394	6332	6910	11528	10652	7574	8252	8490	9760	6960	5884	6448	5890	7704	7378	6480	6790	2942	2828	5930	5776	10200	9298	10234	9190	10322	9798	6530	6550	6852	7152	5916	6098	9024	10010	5786	5312	9916	9174	9916	7344	7458	6148	5196	5418	6678	5954	3502	3804	9018	10230	5702	6574	6792	7236	5316	4984	6530	5972	2430	2150	9718	8194	8408	7878	3036	3188	6300	5820	4376	4932	3534	4060
L-Norleucine	10126	11194	4112	3962	10452	9612	9606	8838	17506	14304	4524	3794	19510	19872	11776	12060	8614	9168	12692	12764	8408	8098	3108	2954	16488	14250	7044	7460	11616	10876	2948	3654	4738	5854	19008	18490	11496	11836	21258	20864	12042	14040	15032	14186	8034	9520	4348	4126	13274	13684	9380	7326	15056	14646	13088	14606	3840	5842	12034	10760	5708	3960	14238	14166	4378	4874	8148	8238	21260	20088	4474	4504	5190	5210	10092	10876	11072	9424	6686	7766	5628	5114	2182	2310	16676	13794	4450	4430	10458	11780	13394	15104	6808	6884	7522	8736	4222	3678	5450	5958
L-Phenylalanine	336202	327194	296768	294850	313204	330424	314182	328746	303556	288460	287518	290824	243084	271492	246130	246330	312230	291346	319292	304216	300936	295880	235706	226930	326750	329312	290902	291714	290196	291232	405058	382998	383534	374300	271362	293666	316828	320078	338812	351920	309414	292386	287600	292670	187292	182340	272386	273482	360548	340714	277622	304134	282198	296760	203830	203294	225038	225520	269454	277956	281176	282796	282362	274580	303720	284732	274038	264650	266490	257750	222806	214142	310026	301330	202290	202046	251694	247118	272334	268160	189310	181392	192626	193266	189794	192808	112076	113264	300024	308536	258718	268648	185522	183000	296014	302218	248458	246344	149558	149008
L-Proline	3298	3390	3138	3304	3040	2800	3654	2982	2940	2362	2606	2688	2670	2934	2380	2012	2864	2446	2518	2394	2906	2924	3366	3120	2370	2186	2862	2790	3026	3214	4324	4026	3212	2730	2038	2218	3202	2920	3246	3138	4158	3354	4098	4304	1946	2644	1798	1958	2914	2390	3798	3092	4008	3778	3126	3006	3112	3304	3976	3076	2750	2908	2824	2862	2754	3402	2952	3108	2876	2662	2284	2180	4318	4442	2698	2308	3078	3566	2080	2180	1632	1994	3630	2554	1966	1966	1754	2118	1906	2594	3632	3004	3054	2000	2980	3144	2052	2438	2114	1876
L-Sorbose	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	151654	147128	0	0	0	0	178552	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	137730	0	0	0	0	0	0	0	0	126720	0	162864	0	0	0	0	0	131152	163738	160374	0	152136	0	0	161914	153366	0	170810	0	0	0	0	148980	146950	0	0	0	125120	0	0	130218	0	129940	124660	135874	134078	148974	149366	106044	0	0	0	0	0	158436	154582	148388	0	0	0	115854	116386
L-Tryptophan	334632	303486	257406	251066	361988	361580	307564	299742	303460	298384	342950	345368	267544	275082	231692	227222	329844	326300	355336	339134	312396	319612	234428	229380	285956	276598	322944	305586	357704	368370	450760	441386	359530	344366	267522	277220	298826	297094	288350	299192	375308	345116	354466	347150	145298	149408	355430	355496	316946	308850	336908	343286	396188	382584	257930	256542	213520	217766	262752	258382	342906	340072	270078	284898	294388	263950	258796	258970	255180	249176	184736	206566	280084	279890	161744	157356	258032	254150	285328	297774	151214	154904	209690	226858	211874	199738	68194	68672	280718	283782	340342	342802	177448	176230	319062	300300	295794	290896	141180	149816
L-Valine	9546	9780	5888	7710	6338	5926	12784	12628	7128	5834	8426	9276	7964	6462	7050	7858	7778	8892	16838	17266	6138	7052	7908	6466	6570	6084	7428	8396	7778	7440	6428	7316	8776	8520	9504	9810	7080	7988	8210	9552	8996	8124	6820	7736	5486	6438	8520	8810	8004	7864	11842	12700	9376	11236	7592	6222	10850	11056	7998	8838	7122	8012	7376	7110	7010	6774	9290	8070	15760	14634	6894	6758	11038	9770	6208	6708	6580	7174	5454	5272	3858	4278	6260	7034	6022	6844	5538	4484	10622	9164	8256	7012	6702	6948	8182	8650	7902	7874	5726	4336
m-Coumaric acid	35096	33206	30522	29902	34532	32126	30218	24228	33960	33994	0	15702	6294	27288	24668	24028	30628	31280	30050	30798	23762	25162	30500	0	32768	34336	29532	29068	29940	28730	51370	48760	38508	38964	29854	30900	34670	34252	34678	34134	35782	37290	0	34116	19884	20416	29338	29032	32550	38850	36680	34344	31010	33128	24970	23716	26176	27730	36948	36138	22908	23470	29126	30078	33696	0	26158	28090	0	0	21444	21514	35540	0	14230	0	32114	25824	21318	23746	21350	22792	10976	22782	19544	19190	10052	10956	20780	0	0	28502	21132	19348	28772	27744	23134	24958	16836	16654
N,N-Dimethylformamide	17198	15870	31068	31586	16222	15082	13410	13334	11786	12598	12720	12940	6948	15614	22324	21928	23120	20790	14890	15990	16838	18336	17714	16170	0	25948	13192	14370	1900	3208	14158	14340	18020	17876	15188	17724	20078	21160	4774	4406	15602	16818	21562	20684	0	22964	10002	14132	77806	87266	17212	15856	7948	8126	19026	16944	27310	0	31618	32302	17964	17706	20464	19480	16194	10254	26066	0	0	23266	7264	8660	14390	14122	0	42210	15872	15154	63990	63520	3708	3966	23574	19894	38906	39382	1744	1830	16610	14502	16792	13710	30528	28420	14884	17242	0	20122	4708	4652
N-Acetylputrescine	0	1034	1626	1478	0	1078	794	1300	822	0	714	996	1450	1606	988	900	1014	962	0	1110	1144	0	1032	932	1142	976	960	0	850	664	886	1038	0	1096	1660	1510	882	638	1054	1074	1256	1072	1406	1480	3700	3174	884	848	4038	4512	1150	978	1326	930	990	1052	2076	1686	1874	1558	1352	1292	1580	1724	1332	1076	2514	1868	1096	0	1956	1842	0	1084	3336	3102	1396	1126	1726	2790	3000	2708	3318	2604	1966	2156	2120	2684	1448	1390	0	970	2546	2192	1086	1118	2204	1674	1946	2092
Norepinephrine	6492	0	7048	7526	7592	6356	3892	3516	5862	6160	9216	11654	1776	1212	11622	12642	11368	10946	8836	8174	0	4854	7352	7564	5910	4566	17390	18422	16370	14722	7704	7334	20182	19872	7148	8850	16038	17286	13218	13866	26110	25358	11294	11108	4596	4748	7880	7390	11828	10886	11240	10772	12414	13260	4340	3892	12560	12844	16762	18124	5074	0	11552	11044	1674	1940	3614	3374	5072	5394	3230	3130	5668	5788	4102	3718	8340	7784	11778	11152	2804	2352	10618	11132	2418	3280	5552	5618	5242	5532	10210	11136	9126	9084	9926	9998	4330	3946	5716	5454
o-Tyrosine	35162	35018	33868	32438	36776	35346	31592	30608	36528	32892	0	29990	17322	30226	27484	27432	33628	33672	31334	32214	26766	26970	33344	36860	35682	34878	30974	32576	32466	30210	56718	52156	40816	38186	32316	32170	33634	34790	35882	37350	37692	39326	39270	41794	21764	19476	30024	27094	0	0	34898	33170	32970	34548	23898	25492	27994	29490	36994	38516	24276	26050	32372	31678	36156	38796	31026	29078	32046	0	22414	24070	38704	0	0	24986	33592	31316	21108	22168	23444	24294	0	24834	21242	0	9074	11612	28798	0	0	0	0	19034	26192	0	27380	28452	17100	16922
Oxypurinol	2380	2220	2530	2128	2552	3106	2080	2756	3302	3134	1598	2078	0	2116	1322	1476	2798	3502	2750	1928	2278	2032	1836	2598	2390	2780	2202	2222	2646	2838	2984	2626	4040	3512	1970	1972	3130	3390	1790	1988	2554	0	1840	2128	1958	1484	3322	2618	1760	2640	2638	2618	2254	2014	0	928	1358	1602	2586	2078	1810	1534	2040	2280	1392	1996	3054	2646	1910	1670	1880	2434	2964	3974	2300	2052	1998	1760	1938	2114	998	1188	1894	1616	1226	0	666	0	1002	1124	0	1166	1230	286	1900	1716	1434	1184	712	1008
Pantothenic acid	6278	6532	5298	6042	5150	6930	5554	5262	4716	4630	3026	3422	2798	2936	4534	4796	3642	3478	7258	7984	3652	3732	4332	4108	4826	4490	4416	4392	4492	4098	6354	4896	4248	4008	4068	3310	4748	4952	4714	4540	4070	3530	3074	3586	1592	1754	2570	2824	3278	2942	4620	5120	6640	6718	3176	3670	3694	3362	3288	4402	3332	2902	3308	3230	3834	3684	3106	3280	4274	5112	2512	2258	4242	5416	2250	2380	3676	5160	5010	4674	2206	1994	1756	2198	2348	2794	1348	1308	5526	4378	4526	4866	2534	2508	2442	2792	2694	3446	1898	1350
Paracetamol sulfate	0	0	0	0	0	0	0	0	0	0	0	0	0	148	2294	2894	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2504	3650	0	0	0	0	0	0	0	0	5016	5176	0	0	0	0	0	0	0	0	0	0	0	0	0	0	260	160	0	0	20278	18590	3404	3686	0	0	0	0	0	0	490	664	0	0	0	0	3490	3404	0	0	0	0	0	0	0	0	0	0	0	0	1844	2282	0	0	0	0
Paraxanthine	205626	205602	15216	15906	96814	85848	187744	189208	147918	148894	294112	287732	2870	2628	122988	125312	64136	62068	42198	47538	198204	205970	86932	89890	380094	378380	268078	280268	86060	82516	260212	265790	112724	111608	186832	189852	36460	43656	117438	127350	33594	32012	119026	124928	5426	4818	9104	8536	126760	128362	92102	85442	66860	67818	74036	73752	59774	62636	89116	77824	279258	284132	75474	72572	43560	39078	95710	97244	47786	55350	165374	152376	40058	45382	24388	24524	76822	78976	53450	53418	166156	160086	59150	73236	152964	143184	24560	22730	180618	171172	4062	4044	2188	1774	552	808	2134	1998	96380	88720
PC(18:1(9Z)/18:1(9Z))	0	710	78364	76556	0	0	1682	0	0	0	0	0	0	0	0	62494	82530	81794	70220	74212	75926	73692	80656	83146	85310	89392	73920	67458	72324	67260	71006	71382	85938	57644	51486	67938	70866	57878	55004	56844	58534	62778	70758	73818	70696	63372	61376	58424	61594	60796	64062	78414	75830	70228	83660	85892	63922	87722	90724	86334	68136	62174	53654	59458	72358	77376	88092	98838	104218	94316	75380	53354	48778	58860	64230	72524	71194	86036	98294	101582	0	98014	79024	90600	80992	81270	79380	82634	81474	80800	61256	55712	0	39368	44708	74858	94158	87918	78824	62124
Phenylacetaldehyde	17008	17492	8048	6800	17374	17720	20762	16936	15138	15914	14070	17576	12808	22924	9682	8916	17508	13286	15174	11504	15332	13608	8966	6706	13630	10564	16834	17396	17182	14424	16796	21030	15488	13846	17062	16508	20468	28704	9148	9416	18054	16660	10934	11290	3622	4058	18876	19744	8792	10568	31078	23408	19612	18750	9654	9828	9666	8746	14734	12202	16034	16538	13392	13686	12466	19300	16000	13234	15256	14264	5274	5470	12082	11938	0	6868	9556	10296	13460	27232	4726	3226	6306	6088	27956	18642	2840	3228	11568	12390	12934	11068	4068	4328	16878	15304	12734	12602	3634	3338
Phenylacetic acid	3036	3226	2614	1972	2942	3098	2728	2958	3380	2608	2426	2384	2014	2256	3588	2176	2500	2212	2738	2956	3550	2740	2484	2890	2702	2792	2922	3144	3194	2640	2846	2254	2544	2578	2518	2164	3058	2646	2722	2336	3324	3304	3082	2804	1886	2360	3212	3428	2458	2418	3374	3274	2548	2982	2926	2474	1946	1730	1712	2194	2490	2412	2890	2806	2060	2066	1808	2004	2040	2172	2040	1804	2538	2098	2548	2104	2012	1690	2266	2316	1390	3080	2334	2118	3150	2166	1944	2454	2574	2194	2658	1998	2174	2852	2618	2486	2370	2404	2468	2506
Phenylpropiolic acid	5896	5934	5540	4352	6616	5502	4264	4936	6426	5700	4626	4908	2584	4700	3772	3736	4994	5952	5770	5382	4186	4650	5274	6016	5620	5214	4780	5894	4902	5324	8786	8562	6798	5508	5376	4010	4518	6272	5488	4810	6186	6184	6842	6082	3596	3236	4976	4796	5082	6070	5648	5214	5840	5118	4268	4112	4510	4778	4854	6700	4046	3864	4636	5218	5342	6278	5178	4796	5374	4342	4434	3186	6024	7766	3866	3966	4800	4384	4034	4252	3080	3552	4090	3268	2984	2914	2086	2226	3744	4110	3718	3402	3252	2562	3844	4940	3796	4412	2908	2786
Pipecolic acid	3884	3686	2676	2230	2296	2342	2208	2152	2922	2082	2134	2560	2766	1998	1898	2226	2214	2888	2150	2324	2824	2858	1254	1302	2524	2074	2324	2612	3182	3236	2386	1740	1898	2250	2610	2808	2230	2384	2460	2114	3312	3330	2540	2422	2050	2144	3134	3386	1756	2418	4158	4288	2406	2782	1826	2056	2006	2064	2194	2198	2182	2294	2072	2128	2686	3054	2152	2812	3452	2840	2898	2610	1656	1454	2344	2140	2892	2930	3154	3418	1632	1400	2768	3086	2142	2174	1408	1572	2134	2062	3024	3352	1554	1588	2422	2420	2026	2584	1282	1436
Pregnenolone	43692	35576	11902	13306	33212	36938	39790	41300	15544	11762	9650	7410	10336	12142	11902	10666	8744	7920	6384	6306	6034	6514	11796	12064	8488	10666	9368	7738	6348	6972	6452	7118	4590	4252	10598	9358	7772	8302	9858	10186	5952	6260	8700	9178	10246	9262	5292	5100	14036	14508	12870	13392	9812	11840	19374	13868	10086	12662	12026	12918	11932	15374	11210	10910	14388	13558	11230	14070	12352	13404	13692	15574	9472	8922	19700	23316	16786	21034	14832	13166	6056	5582	8196	7034	55640	57758	6370	9070	17122	8580	13274	13484	7484	10190	14542	10794	9518	10946	9136	7796
Pyridoxamine	2388	2618	3094	2726	1994	3092	3158	3010	1868	2334	3144	2878	1312	1354	2906	3220	2756	2838	1306	1912	4198	4352	1556	1460	1748	1306	8506	9620	4350	4322	2670	2532	2868	2696	2744	2764	2010	2256	2810	2764	2046	2010	2750	2672	964	1224	1300	1170	2310	3344	4354	5268	5142	4634	1966	2950	2512	2658	1594	1174	3446	3056	1366	1398	2098	1692	1758	1664	1834	1826	4276	3534	1448	1630	1122	1052	2578	1450	3174	3226	1562	1286	1556	2178	1816	1526	834	526	3358	3090	2782	2330	1014	1498	1230	1674	1404	1456	1632	1392
Pyroglutamic acid	8776	10522	5434	4248	1452	1404	14270	15850	6254	7746	6588	7598	3256	3476	10092	10366	1780	2112	666	988	6026	5722	6234	5222	13764	11920	4252	4762	2550	3390	16210	15482	4924	5310	20988	19658	10404	11400	14074	13072	3270	2862	8562	7322	770	798	4916	4554	3108	4482	10930	10332	0	7476	1372	1028	7288	6536	2726	2520	13246	10794	3496	3230	8122	7726	1514	1090	1006	820	7924	6730	6218	7474	7808	7332	5916	5172	7582	7194	4342	5008	3652	3942	12388	9562	1558	2270	11334	10422	16154	13742	2046	2106	3062	2762	6908	7796	2022	2340
Serotonin	7960	8198	5554	6952	7714	7172	6370	5560	8360	7746	5754	6030	7694	8034	2054	2900	8270	8748	8004	6266	10518	11692	5590	6084	5650	7170	8726	9178	5320	5238	6552	7182	8738	8368	9322	10458	8782	9080	6636	0	10654	11122	4632	4166	9510	8988	7264	6568	10586	11816	4010	3286	9052	9178	3216	3468	1922	2024	11802	11402	3620	3614	10772	11664	5400	5334	4114	4750	11144	10702	12064	13828	7480	7008	3362	2898	9322	7704	5776	5186	2012	1396	6832	7052	8996	8878	5784	5496	2776	2312	5504	5272	3654	3126	19404	17060	4726	4386	7130	5366
Sphinganine	68062	67006	64776	66706	103132	100984	89378	81496	53630	55560	96404	85228	92156	101646	50744	49318	47088	45428	110024	107896	83354	78076	80472	77812	61810	65290	56286	51198	73982	71784	60572	60400	59312	58550	74358	69758	62708	62902	57190	56530	64708	67718	73964	75346	55352	57316	66634	65948	83592	82212	80526	84220	97148	93530	101102	94134	62186	57344	61716	62170	110380	112424	74612	76106	64586	66270	60972	66802	54804	64000	102166	97958	50280	45656	57040	65530	62202	61728	81688	85112	56512	50634	59856	63354	199524	142024	76712	53244	54660	57534	54492	50512	48764	50168	47502	46804	49810	51996	76576	62508
Thyroxine	4180	3936	1928	1814	4048	3668	3054	3878	3032	2954	3452	3030	3234	4302	2494	3330	2580	2286	3282	3408	3176	3138	2090	2436	2802	2802	2140	2214	3344	3352	2718	2730	2346	2504	2568	1988	2714	2394	2164	1866	2720	2320	3608	3798	836	996	3316	3454	2584	1958	4356	4994	3666	3200	3400	2620	1468	1474	2082	2052	4190	3474	3252	3170	3156	3360	3444	2962	2728	2892	2018	2130	2722	2862	1726	1868	2540	2340	2182	2546	946	754	1546	1696	5108	3132	0	0	2486	2496	2150	2802	1320	1288	2900	3418	2446	2284	1812	1418
Traumatic acid	878	670	1194	0	0	0	734	748	878	1008	1334	178	650	1382	1072	1276	822	846	640	540	724	758	0	1398	630	724	0	424	252	648	920	472	760	320	0	938	844	0	938	1372	820	0	1138	832	1300	1856	854	678	1764	1534	464	502	0	356	670	1212	3224	2626	2040	1698	202	1124	698	278	868	992	912	462	1048	830	1576	1698	2302	1594	3496	3258	1754	1512	1572	1932	1842	2440	2684	2586	5016	4950	4198	5028	2972	2636	1298	1168	2132	2614	1472	1858	1066	1040	3150	3442
Trimethylamine	85810	96454	21526	24744	24236	20862	129876	136486	40378	38754	38512	40280	20064	20478	46456	53120	20542	18624	35294	37746	126508	140612	19200	18154	7706	5922	81096	84504	48204	48734	37256	45146	31496	28914	68764	57420	32626	32874	103174	107202	88172	88766	18630	15834	45768	45696	94818	79054	16044	14894	109190	95182	32948	29514	27098	28786	143344	0	28910	26426	44254	42078	46902	37352	52554	53928	0	26118	53750	49902	118340	106024	12096	11234	16538	16162	68792	78174	59252	62348	46222	45880	5408	4244	34890	29408	3922	3990	242776	206454	75412	83070	26304	22068	131672	129398	71074	71004	17052	15298
Urea	4744	4818	6452	8032	5402	4708	5034	5268	5322	4792	5592	5720	5160	6450	5690	5650	5592	5620	6496	6640	5322	4846	5346	6390	5326	5324	5728	5564	6328	5552	9748	9744	7680	7092	6760	7302	8270	9556	5822	5280	10338	9370	5690	6300	5294	5000	5886	5796	7590	7000	6374	6256	7372	7296	6926	7262	5808	6026	6948	6762	5532	5444	5636	4992	5688	6290	5772	6244	8616	8692	6282	5810	6614	5796	4486	4120	7006	6388	7860	9136	5802	6290	6076	4876	8408	8660	5036	5238	6918	8324	11514	12950	6042	6836	4112	3732	4378	4812	5214	6168
Uric acid	146992	145122	221760	209682	171946	162426	216122	222106	146152	154804	146046	168924	187256	111336	44676	46908	145386	151216	55934	63910	179888	188714	57530	68882	46800	44348	148200	150494	185244	177080	166034	163654	148970	138588	69178	65582	125788	131028	20092	21006	143848	147416	156384	168930	62854	60040	80402	80842	54298	75350	182746	196762	249106	269918	131598	134354	181892	184496	51258	52818	198060	186512	46790	51800	176766	195970	192748	197816	138578	111468	174674	171840	163892	200230	70886	67996	193498	140640	135598	149218	74658	105132	186864	132544	74340	69288	2082	1560	120730	122416	151932	154738	36392	30028	98518	113994	95598	107272	14792	13378
Uridine	4084	5072	5516	4032	4022	4384	4226	3926	3510	3458	4226	3806	3380	3952	5204	5516	2864	3022	3800	3332	4016	3592	5060	5468	4182	3760	3222	3338	2772	3030	2932	2688	2764	3116	2618	3330	4488	3922	2840	3126	3112	3044	4462	4848	6216	5910	3746	3586	4840	5108	3834	3420	3898	3790	5252	5218	4766	5342	2246	2848	3652	4264	2982	3028	3708	3646	2586	3126	2990	3134	2992	3370	3656	3984	4238	3792	3108	3720	5242	5346	6812	5754	4332	4662	4130	4114	5512	5120	4732	5098	3468	3892	4806	4460	3764	4666	4900	4572	5990	5634
Valeric acid	1998	13794	3194	2728	2776	2876	2250	3346	5578	7916	2596	2822	3906	4686	0	1024	4206	7076	5212	6992	2386	2108	2234	1936	2964	3648	4776	4244	4968	8872	4814	5164	4146	4392	6120	6202	5738	5948	6168	6424	5312	4782	1260	1196	0	1794	2692	2868	2114	1432	3622	3096	3264	2224	1144	0	3206	3246	3532	3184	3628	2028	4902	4208	1752	1486	3800	3230	3178	1992	1324	1426	1348	1278	7808	1572	3048	1928	3650	3064	1182	0	0	1160	3370	2412	834	0	2354	1720	1836	1886	1388	2178	4526	5384	1254	1408	0	698
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	m/z meas.	M meas.	Ions	MS/MS	Molecular Formula	AQ
1-Methyladenosine	6,59	282,11973	281,11245	[M+H]+	TRUE	C11H15N5O4	2110
2,2-Dimethylsuccinic acid	13,91	147,06525	146,05797	[M+H]+	TRUE	C6H10O4	2120
2-Hydroxycaproic acid	13,18	133,08597	132,07869	[M+H]+	TRUE	C6H12O3	2120
2-Pyrrolidinone	2,6	86,06028	85,053	[M+H]+	TRUE	C4H7NO	2100
3,4,5-Trimethoxycinnamic acid	9,64	239,09129	238,08401	[M+H]+, [M-H2O+H]+	TRUE	C12H14O5	2110
3,5-Dimethoxyphenol	9,69	155,07037	154,0631	[M+H]+	TRUE	C8H10O3	2110
3-Hexenedioic acid	3,39	145,04944	144,04216	[M+H]+	TRUE	C6H8O4	2120
3-Indolepropionic acid	11,56	190,08633	189,07908	[M+H]+, [M-H2O+H]+	TRUE	C11H11NO2	2120
3-Methylindole	7,41	132,08074	131,07346	[M+H]+	TRUE	C9H9N	2120
3-Methylxanthine	6,4	167,0564	166,04912	[M+H]+	TRUE	C6H6N4O2	2120
4-Aminohippuric acid	6,46	195,07396	194,06669	[M+H]+	TRUE	C9H10N2O3	1110
5-Hydroxyindoleacetic acid	6,51	192,06563	191,05836	[M+H]+	TRUE	C10H9NO3	2120
5-Methoxytryptophan	7,42	235,10781	234,10053	[M+H]+	TRUE	C12H14N2O3	2110
5a-Androstane-3b,17b-diol	18,59	293,2478	292,24052	[M+H]+	TRUE	C19H32O2	2020
9-Methyluric acid	6,43	183,05124	182,04397	[M+H]+	TRUE	C6H6N4O3	2120
Acetaminophen	7,35	152,07062	151,06341	[M+H]+, [M+Na]+	TRUE	C8H9NO2	2120
Acetaminophen glucuronide	6,54	350,0848	327,09553	[M+Na]+, [M+H]+, [M+K]+	TRUE	C14H17NO8	2120
Acrylamide	8	72,04453	71,03725	[M+H]+	TRUE	C3H5NO	2120
All-trans-retinoic acid	14,81	301,21644	300,20913	[M+H]+, [M-H2O+H]+	TRUE	C20H28O2	2120
Alpha-N-phenylacetyl-L-glutamine	8,48	265,11824	264,11104	[M+H]+, [M+Na]+, [M-H2O+H]+, [M+K]+	TRUE	C13H16N2O4	2110
Aspartame	6,67	295,12898	294,1217	[M+H]+	TRUE	C14H18N2O5	2110
Azythromycin	14,03	749,51226	748,50498	[M+H]+	TRUE	C38H72N2O12	1100
Benzocaine	8,75	166,08632	165,07905	[M+H]+	TRUE	C9H11NO2	2120
Benzoic acid	4,35	123,04397	122,0367	[M+H]+	TRUE	C7H6O2	2120
Caffeine	8,17	195,08771	194,08048	[M+H]+, [M+Na]+	TRUE	C8H10N4O2	2120
Cinnamic acid	6,57	149,05972	148,05241	[M+H]+, [M-H2O+H]+	TRUE	C9H8O2	2120
Cortisol	11,23	363,21672	362,20945	[M+H]+	TRUE	C21H30O5	2120
Creatine	2,6	132,07675	131,06948	[M+H]+	TRUE	C4H9N3O2	2100
Creatinine	2,59	114,06619	113,05892	[M+H]+	TRUE	C4H7N3O	2100
Cyclohexanone	15,4	99,08071	98,07343	[M+H]+	TRUE	C6H10O	2020
D-Alanine	7,49	90,05234	89,04507	[M+H]+	TRUE	C3H7NO2	2110
Deoxycholic acid glycine conjugate	13,85	450,3218	449,31452	[M+H]+	TRUE	C26H43NO5	2120
Diacetyl	15,08	87,04424	86,03696	[M+H]+	TRUE	C4H6O2	2120
DL-2-aminooctanoic acid	8,25	160,13331	159,12604	[M+H]+	TRUE	C8H17NO2	2120
DUMP	3,48	309,04937	308,04209	[M+H]+	TRUE	C9H13N2O8P	2110
Glycerophosphocholine	3,48	258,1103	257,10303	[M+H]+	TRUE	C8H20NO6P	2120
Glycyl-L-leucine	6,13	189,12354	188,11627	[M+H]+	TRUE	C8H16N2O3	2120
Guanine	6,18	152,05676	151,04949	[M+H]+	TRUE	C5H5N5O	2100
Guanosine 5'-triphosphate	13,99	524,00034	522,99306	[M+H]+	TRUE	C10H16N5O14P3	1000
Hippuric acid	8,57	202,04758	179,05834	[M+Na]+, [M+H]+	TRUE	C9H9NO3	2120
Hypoxanthine	6,19	137,04573	136,03845	[M+H]+	TRUE	C5H4N4O	2110
Indole	7,41	118,06506	117,05778	[M+H]+	TRUE	C8H7N	2120
Indole-3-carbinol	7,41	170,06007	147,06962	[M+Na]+, [M-H2O+H]+	TRUE	C9H9NO	1020
Indoleacetic acid	10,69	176,07067	175,0634	[M+H]+	TRUE	C10H9NO2	2120
Indoleacrylic acid	7,96	188,07063	187,06336	[M+H]+	TRUE	C11H9NO2	2120
Indolelactic acid	9,88	206,08123	205,07387	[M+H]+, [M-H2O+H]+	TRUE	C11H11NO3	2120
Inosine	6,19	269,08812	268,08085	[M+H]+	TRUE	C10H12N4O5	2110
Iso-Valeraldehyde	15,71	87,08063	86,07336	[M+H]+	TRUE	C5H10O	2120
Isobutyric acid	13,89	89,05985	88,05258	[M+H]+	TRUE	C4H8O2	2120
Isovalerylcarnitine	7,77	246,17007	245,16279	[M+H]+	TRUE	C12H23NO4	2120
Kynurenic acid	8,08	190,04997	189,0427	[M+H]+	TRUE	C10H7NO3	2010
L-Acetylcarnitine	3,39	204,12314	203,11587	[M+H]+	TRUE	C9H17NO4	2120
L-Arginine	1,7	175,11904	174,11176	[M+H]+	TRUE	C6H14N4O2	2110
L-Aspartyl-L-phenylalanine	7,42	281,11331	280,10606	[M+H]+, [M-H2O+H]+	TRUE	C13H16N2O5	2120
L-Carnitine	2,56	162,11252	161,10524	[M+H]+	TRUE	C7H15NO3	2120
L-Histidine	1,66	156,07683	155,06955	[M+H]+	TRUE	C6H9N3O2	2120
L-Kynurenine	6,52	209,09217	208,0849	[M+H]+	TRUE	C10H12N2O3	2110
L-Norleucine	8,6	132,10189	131,09462	[M+H]+	TRUE	C6H13NO2	2120
L-Phenylalanine	6,57	166,08623	165,07895	[M+H]+	TRUE	C9H11NO2	2120
L-Proline	2,73	116,07058	115,06331	[M+H]+	TRUE	C5H9NO2	2120
L-Sorbose	2,37	203,05267	180,06309	[M+Na]+, [M+K]+	TRUE	C6H12O6	2120
L-Tryptophan	7,41	205,09715	204,08987	[M+H]+	TRUE	C11H12N2O2	2120
L-Valine	2,95	118,08622	117,07894	[M+H]+	TRUE	C5H11NO2	2120
m-Coumaric acid	4,39	165,05466	164,04738	[M+H]+	TRUE	C9H8O3	2120
N,N-Dimethylformamide	4,38	74,06022	73,05294	[M+H]+	TRUE	C3H7NO	2120
N-Acetylputrescine	2,63	131,11789	130,11062	[M+H]+	TRUE	C6H14N2O	2110
Norepinephrine	7,1	170,08127	169,074	[M+H]+	TRUE	C8H11NO3	2120
o-Tyrosine	4,37	182,08124	181,07396	[M+H]+	TRUE	C9H11NO3	2120
Oxypurinol	4,21	153,0407	152,03342	[M+H]+	TRUE	C5H4N4O2	2120
Pantothenic acid	6,97	220,11806	219,11079	[M+H]+	TRUE	C9H17NO5	2020
Paracetamol sulfate	7,48	232,02759	231,02031	[M+H]+	TRUE	C8H9NO5S	2020
Paraxanthine	7,47	181,07203	180,06476	[M+H]+	TRUE	C7H8N4O2	2120
PC(18:1(9Z)/18:1(9Z))	17,83	786,60068	785,59388	[M+H]+, [M+Na]+	TRUE	C44H84NO8P	2010
Phenylacetaldehyde	13,91	121,0649	120,05763	[M+H]+	TRUE	C8H8O	2120
Phenylacetic acid	11,81	137,05969	136,05241	[M+H]+	TRUE	C8H8O2	2120
Phenylpropiolic acid	4,34	147,04422	146,03695	[M+H]+	TRUE	C9H6O2	2120
Pipecolic acid	3,4	130,08623	129,07895	[M+H]+	TRUE	C6H11NO2	2110
Pregnenolone	18,84	317,24781	316,24053	[M+H]+	TRUE	C21H32O2	2120
Pyridoxamine	6,72	169,09712	168,08984	[M+H]+	TRUE	C8H12N2O2	2020
Pyroglutamic acid	8,48	130,0498	129,04253	[M+H]+	TRUE	C5H7NO3	2120
Serotonin	7,21	177,10234	176,09506	[M+H]+	TRUE	C10H12N2O	2120
Sphinganine	12,71	302,30553	301,29825	[M+H]+	TRUE	C18H39NO2	2120
Thyroxine	11,7	777,69379	776,68651	[M+H]+	TRUE	C15H11I4NO4	2110
Traumatic acid	10,48	229,1421	228,13482	[M+H]+	TRUE	C12H20O4	2110
Trimethylamine	7,96	60,08091	59,07363	[M+H]+	TRUE	C3H9N	2120
Urea	2,69	61,03978	60,03251	[M+H]+	TRUE	CH4N2O	2000
Uric acid	3,66	169,0356	168,02849	[M+H]+, [M+Na]+	TRUE	C5H4N4O3	2020
Uridine	14,36	245,07864	244,07137	[M+H]+	TRUE	C9H12N2O6	2010
Valeric acid	14,26	103,07565	102,06837	[M+H]+	TRUE	C5H10O2	2100
METABOLITES_END
#END