#METABOLOMICS WORKBENCH juliehaines_20231214_114006 DATATRACK_ID:4519 STUDY_ID:ST003012 ANALYSIS_ID:AN004945 PROJECT_ID:PR001875
VERSION             	1
CREATED_ON             	December 15, 2023, 8:45 am
#PROJECT
PR:PROJECT_TITLE                 	A High-Fat Eucaloric Diet Induces Reprometabolic Syndrome of Obesity in Normal
PR:PROJECT_TITLE                 	Weight Women
PR:PROJECT_SUMMARY               	Objective: We examined the effects of one month of a eucaloric, high-fat (48% of
PR:PROJECT_SUMMARY               	calories) diet (HFD) on gonadotropin secretion in normal weight women to
PR:PROJECT_SUMMARY               	interrogate the role of free fatty acids and insulin in mediating the relative
PR:PROJECT_SUMMARY               	hypogonadotropic hypogonadism of obesity. Methods: Eighteen eumenorrheic women
PR:PROJECT_SUMMARY               	(BMI 18-25 kg/m2) were studied in the early follicular phase of the menstrual
PR:PROJECT_SUMMARY               	cycle before and after exposure to a HFD with frequent blood sampling for LH and
PR:PROJECT_SUMMARY               	FSH, followed by an assessment of pituitary sensitivity to GnRH. Mass
PR:PROJECT_SUMMARY               	spectrometrybased plasma metabolomic analysis was also performed. Paired testing
PR:PROJECT_SUMMARY               	and time series analysis were performed as appropriate. Results: Mean endogenous
PR:PROJECT_SUMMARY               	LH (unstimulated) was significantly decreased after the HFD (4.3 ±1.0 vs 3.8 ±
PR:PROJECT_SUMMARY               	1.0, P<0.01); mean unstimulated FSH was not changed. Both LH (10.1 ± 1.0 vs 7.2
PR:PROJECT_SUMMARY               	± 1.0, P<0.01), and FSH (9.5 ± 1.0 vs 8.8 ± 1.0, P<0.01) response to 75 ng/kg
PR:PROJECT_SUMMARY               	of GnRH were reduced after the HFD. Mean LH pulse amplitude and LH interpulse
PR:PROJECT_SUMMARY               	interval were unaffected by the dietary exposure. Eucaloric HFD exposure did not
PR:PROJECT_SUMMARY               	cause weight change. Plasma metabolomics confirmed adherence with elevation of
PR:PROJECT_SUMMARY               	fasting free fatty acids (especially long-chain mono-, poly- and
PR:PROJECT_SUMMARY               	highly-unsaturated fatty acids) by the last day of the HFD. Conclusion:
PR:PROJECT_SUMMARY               	One-month exposure to a HFD successfully induced key reproductive and metabolic
PR:PROJECT_SUMMARY               	features of Reprometabolic Syndrome in normal weight women. Dietary factors may
PR:PROJECT_SUMMARY               	underly the gonadotrope compromise seen in obesity related subfertility and that
PR:PROJECT_SUMMARY               	therapeutic dietary interventions, independent of weight loss, may be possible.
PR:INSTITUTE                     	University of Colorado Denver
PR:LABORATORY                    	Lab of Angelo D'Alessandro in collaboration with lab of Nanette Santoro
PR:LAST_NAME                     	Haines
PR:FIRST_NAME                    	Julie
PR:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
PR:EMAIL                         	julie.haines@cuanschutz.edu
PR:PHONE                         	3037243339
#STUDY
ST:STUDY_TITLE                   	A High-Fat Eucaloric Diet Induces Reprometabolic Syndrome of Obesity in Normal
ST:STUDY_TITLE                   	Weight Women - metabolomics
ST:STUDY_SUMMARY                 	Objective: We examined the effects of one month of a eucaloric, high-fat (48% of
ST:STUDY_SUMMARY                 	calories) diet (HFD) on gonadotropin secretion in normal weight women to
ST:STUDY_SUMMARY                 	interrogate the role of free fatty acids and insulin in mediating the relative
ST:STUDY_SUMMARY                 	hypogonadotropic hypogonadism of obesity. Methods: Eighteen eumenorrheic women
ST:STUDY_SUMMARY                 	(BMI 18-25 kg/m2) were studied in the early follicular phase of the menstrual
ST:STUDY_SUMMARY                 	cycle before and after exposure to a HFD with frequent blood sampling for LH and
ST:STUDY_SUMMARY                 	FSH, followed by an assessment of pituitary sensitivity to GnRH. Mass
ST:STUDY_SUMMARY                 	spectrometrybased plasma metabolomic analysis was also performed. Paired testing
ST:STUDY_SUMMARY                 	and time series analysis were performed as appropriate. Results: Mean endogenous
ST:STUDY_SUMMARY                 	LH (unstimulated) was significantly decreased after the HFD (4.3 ±1.0 vs 3.8 ±
ST:STUDY_SUMMARY                 	1.0, P<0.01); mean unstimulated FSH was not changed. Both LH (10.1 ± 1.0 vs 7.2
ST:STUDY_SUMMARY                 	± 1.0, P<0.01), and FSH (9.5 ± 1.0 vs 8.8 ± 1.0, P<0.01) response to 75 ng/kg
ST:STUDY_SUMMARY                 	of GnRH were reduced after the HFD. Mean LH pulse amplitude and LH interpulse
ST:STUDY_SUMMARY                 	interval were unaffected by the dietary exposure. Eucaloric HFD exposure did not
ST:STUDY_SUMMARY                 	cause weight change. Plasma metabolomics confirmed adherence with elevation of
ST:STUDY_SUMMARY                 	fasting free fatty acids (especially long-chain mono-, poly- and
ST:STUDY_SUMMARY                 	highly-unsaturated fatty acids) by the last day of the HFD. Conclusion:
ST:STUDY_SUMMARY                 	One-month exposure to a HFD successfully induced key reproductive and metabolic
ST:STUDY_SUMMARY                 	features of Reprometabolic Syndrome in normal weight women. Dietary factors may
ST:STUDY_SUMMARY                 	underly the gonadotrope compromise seen in obesity related subfertility and that
ST:STUDY_SUMMARY                 	therapeutic dietary interventions, independent of weight loss, may be possible.
ST:INSTITUTE                     	University of Colorado Denver
ST:LAST_NAME                     	Haines
ST:FIRST_NAME                    	Julie
ST:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
ST:EMAIL                         	julie.haines@cuanschutz.edu
ST:PHONE                         	3037243339
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Female
#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           	203	DS1-27-02	factor:On-diet	RAW_FILE_NAME=DS1-27-02
SUBJECT_SAMPLE_FACTORS           	205	DS1-27-05	factor:On-diet	RAW_FILE_NAME=DS1-27-05
SUBJECT_SAMPLE_FACTORS           	213	DS1-27-08	factor:On-diet	RAW_FILE_NAME=DS1-27-08
SUBJECT_SAMPLE_FACTORS           	215	DS1-27-11	factor:On-diet	RAW_FILE_NAME=DS1-27-11
SUBJECT_SAMPLE_FACTORS           	216	DS1-27-14	factor:On-diet	RAW_FILE_NAME=DS1-27-14
SUBJECT_SAMPLE_FACTORS           	221	DS1-27-17	factor:On-diet	RAW_FILE_NAME=DS1-27-17
SUBJECT_SAMPLE_FACTORS           	226	DS1-27-20	factor:On-diet	RAW_FILE_NAME=DS1-27-20
SUBJECT_SAMPLE_FACTORS           	233	DS1-27-26	factor:On-diet	RAW_FILE_NAME=DS1-27-26
SUBJECT_SAMPLE_FACTORS           	235	DS1-27-29	factor:On-diet	RAW_FILE_NAME=DS1-27-29
SUBJECT_SAMPLE_FACTORS           	246	DS1-27-35	factor:On-diet	RAW_FILE_NAME=DS1-27-35
SUBJECT_SAMPLE_FACTORS           	247	DS1-27-38	factor:On-diet	RAW_FILE_NAME=DS1-27-38
SUBJECT_SAMPLE_FACTORS           	252	DS1-27-43	factor:On-diet	RAW_FILE_NAME=DS1-27-43
SUBJECT_SAMPLE_FACTORS           	258	DS1-27-46	factor:On-diet	RAW_FILE_NAME=DS1-27-46
SUBJECT_SAMPLE_FACTORS           	253	DS1-27-49	factor:On-diet	RAW_FILE_NAME=DS1-27-49
SUBJECT_SAMPLE_FACTORS           	250	DS1-27-41	factor:On-diet	RAW_FILE_NAME=DS1-27-41
SUBJECT_SAMPLE_FACTORS           	260	DS1-27-52	factor:On-diet	RAW_FILE_NAME=DS1-27-52
SUBJECT_SAMPLE_FACTORS           	263	DS1-27-54	factor:On-diet	RAW_FILE_NAME=DS1-27-54
SUBJECT_SAMPLE_FACTORS           	264	DS1-27-56	factor:On-diet	RAW_FILE_NAME=DS1-27-56
SUBJECT_SAMPLE_FACTORS           	203	DS1-27-03	factor:Post-diet	RAW_FILE_NAME=DS1-27-03
SUBJECT_SAMPLE_FACTORS           	205	DS1-27-06	factor:Post-diet	RAW_FILE_NAME=DS1-27-06
SUBJECT_SAMPLE_FACTORS           	213	DS1-27-09	factor:Post-diet	RAW_FILE_NAME=DS1-27-09
SUBJECT_SAMPLE_FACTORS           	215	DS1-27-12	factor:Post-diet	RAW_FILE_NAME=DS1-27-12
SUBJECT_SAMPLE_FACTORS           	216	DS1-27-15	factor:Post-diet	RAW_FILE_NAME=DS1-27-15
SUBJECT_SAMPLE_FACTORS           	221	DS1-27-18	factor:Post-diet	RAW_FILE_NAME=DS1-27-18
SUBJECT_SAMPLE_FACTORS           	226	DS1-27-21	factor:Post-diet	RAW_FILE_NAME=DS1-27-21
SUBJECT_SAMPLE_FACTORS           	233	DS1-27-27	factor:Post-diet	RAW_FILE_NAME=DS1-27-27
SUBJECT_SAMPLE_FACTORS           	235	DS1-27-30	factor:Post-diet	RAW_FILE_NAME=DS1-27-30
SUBJECT_SAMPLE_FACTORS           	246	DS1-27-36	factor:Post-diet	RAW_FILE_NAME=DS1-27-36
SUBJECT_SAMPLE_FACTORS           	247	DS1-27-39	factor:Post-diet	RAW_FILE_NAME=DS1-27-39
SUBJECT_SAMPLE_FACTORS           	252	DS1-27-44	factor:Post-diet	RAW_FILE_NAME=DS1-27-44
SUBJECT_SAMPLE_FACTORS           	258	DS1-27-47	factor:Post-diet	RAW_FILE_NAME=DS1-27-47
SUBJECT_SAMPLE_FACTORS           	253	DS1-27-50	factor:Post-diet	RAW_FILE_NAME=DS1-27-50
SUBJECT_SAMPLE_FACTORS           	203	DS1-27-01	factor:Pre-diet	RAW_FILE_NAME=DS1-27-01
SUBJECT_SAMPLE_FACTORS           	205	DS1-27-04	factor:Pre-diet	RAW_FILE_NAME=DS1-27-04
SUBJECT_SAMPLE_FACTORS           	213	DS1-27-07	factor:Pre-diet	RAW_FILE_NAME=DS1-27-07
SUBJECT_SAMPLE_FACTORS           	215	DS1-27-10	factor:Pre-diet	RAW_FILE_NAME=DS1-27-10
SUBJECT_SAMPLE_FACTORS           	216	DS1-27-13	factor:Pre-diet	RAW_FILE_NAME=DS1-27-13
SUBJECT_SAMPLE_FACTORS           	221	DS1-27-16	factor:Pre-diet	RAW_FILE_NAME=DS1-27-16
SUBJECT_SAMPLE_FACTORS           	226	DS1-27-19	factor:Pre-diet	RAW_FILE_NAME=DS1-27-19
SUBJECT_SAMPLE_FACTORS           	233	DS1-27-25	factor:Pre-diet	RAW_FILE_NAME=DS1-27-25
SUBJECT_SAMPLE_FACTORS           	235	DS1-27-28	factor:Pre-diet	RAW_FILE_NAME=DS1-27-28
SUBJECT_SAMPLE_FACTORS           	246	DS1-27-34	factor:Pre-diet	RAW_FILE_NAME=DS1-27-34
SUBJECT_SAMPLE_FACTORS           	247	DS1-27-37	factor:Pre-diet	RAW_FILE_NAME=DS1-27-37
SUBJECT_SAMPLE_FACTORS           	252	DS1-27-42	factor:Pre-diet	RAW_FILE_NAME=DS1-27-42
SUBJECT_SAMPLE_FACTORS           	258	DS1-27-45	factor:Pre-diet	RAW_FILE_NAME=DS1-27-45
SUBJECT_SAMPLE_FACTORS           	253	DS1-27-48	factor:Pre-diet	RAW_FILE_NAME=DS1-27-48
SUBJECT_SAMPLE_FACTORS           	250	DS1-27-40	factor:Pre-diet	RAW_FILE_NAME=DS1-27-40
SUBJECT_SAMPLE_FACTORS           	260	DS1-27-51	factor:Pre-diet	RAW_FILE_NAME=DS1-27-51
SUBJECT_SAMPLE_FACTORS           	263	DS1-27-53	factor:Pre-diet	RAW_FILE_NAME=DS1-27-53
SUBJECT_SAMPLE_FACTORS           	264	DS1-27-55	factor:Pre-diet	RAW_FILE_NAME=DS1-27-55
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood samples were collected from consented study subjects and plasma isolated
CO:COLLECTION_SUMMARY            	according to standard clinical laboratory protocols.
CO:SAMPLE_TYPE                   	Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY             	This study was a clinical trial (NCT02653092) and was approved by the Colorado
TR:TREATMENT_SUMMARY             	Multiple Institutional Review Board (COMIRB). All participants provided informed
TR:TREATMENT_SUMMARY             	consent. Women aged 18-38 with menstrual cycles 25-35 days in length and no use
TR:TREATMENT_SUMMARY             	of reproductive hormones within 3 months of enrollment were eligible for the
TR:TREATMENT_SUMMARY             	study. Additional eligibility criteria included: a) no history of chronic
TR:TREATMENT_SUMMARY             	disease affecting hormone production, metabolism, or clearance and no use of
TR:TREATMENT_SUMMARY             	medications known to interact with reproductive hormones or insulin metabolism;
TR:TREATMENT_SUMMARY             	b) normal screening prolactin and TSH; c) normal hemoglobin A1c; d) hemoglobin >
TR:TREATMENT_SUMMARY             	11 g/dl at screening; e) use of reliable non-hormonal contraception throughout
TR:TREATMENT_SUMMARY             	the study period. Because the goal was to investigate the effects of a high-fat
TR:TREATMENT_SUMMARY             	diet, women with a baseline dietary assessment indicative of >40% calories from
TR:TREATMENT_SUMMARY             	fat were excluded, as were women who were unable to comply with the protocol,
TR:TREATMENT_SUMMARY             	which involved eating only foods provided by the Colorado Clinical and
TR:TREATMENT_SUMMARY             	Translational Sciences Institute’s (CCTSI) Nutrition Services. Because of the
TR:TREATMENT_SUMMARY             	restrictions on their ability to consume animal or dairy fats, vegans and
TR:TREATMENT_SUMMARY             	lactose intolerant individuals were excluded. Cycle 1 was a baseline cycle;
TR:TREATMENT_SUMMARY             	Cycle 2 entailed consumption of the high-fat diet which was continued until
TR:TREATMENT_SUMMARY             	frequent blood sampling was completed in the early follicular phase of Cycle 3.
TR:TREATMENT_SUMMARY             	Cycle 3 was the immediate post-high-fat-diet cycle and Cycle 4 was a recovery
TR:TREATMENT_SUMMARY             	cycle. Participants underwent baseline and end-of-diet assessments of
TR:TREATMENT_SUMMARY             	gonadotropin dynamics. A 6-hour frequent blood sampling study was performed to
TR:TREATMENT_SUMMARY             	determine endogenous LH and FSH secretion (Time 0- 341 240 minutes) and
TR:TREATMENT_SUMMARY             	concluded with a physiologic bolus of 75 ng/kg GnRH to assess pituitary 342
TR:TREATMENT_SUMMARY             	responsiveness (Time 240-360 minutes). Frequent sampling studies for
TR:TREATMENT_SUMMARY             	gonadotropin determination were 343 all performed in the early follicular phase
TR:TREATMENT_SUMMARY             	of the menstrual cycle (cycle days 2-5). Participants were also 344 seen weekly
TR:TREATMENT_SUMMARY             	during the high-fat diet cycle and had a blood draw to assess compliance. 345
TR:TREATMENT_SUMMARY             	346 High-fat diet protocol. Participants completed a food preference screening
TR:TREATMENT_SUMMARY             	survey and a 3-day diet diary, 347 which estimated their daily caloric intake
TR:TREATMENT_SUMMARY             	and approximate proportion of daily calories derived from fat. 348 Participants
TR:TREATMENT_SUMMARY             	were provided with a customized eucaloric high-fat diet comprised of
TR:TREATMENT_SUMMARY             	approximately 48% 349 calories from fat, 33% calories from carbohydrates and 19%
TR:TREATMENT_SUMMARY             	calories from protein. Food was portioned 350 into individual meals with snacks
TR:TREATMENT_SUMMARY             	and boxed into 3-4 days’ worth at a time. Participants picked up food 351
TR:TREATMENT_SUMMARY             	directly from the Clinical and Translational Research Center; when this was not
TR:TREATMENT_SUMMARY             	possible, study staff 352 delivered food to the participant. Urinary ketones
TR:TREATMENT_SUMMARY             	were measured at each frequent blood sampling 353 session (Siemens Healthineers,
TR:TREATMENT_SUMMARY             	Malvern, PA). During administration of the high-fat diet, blood samples were
TR:TREATMENT_SUMMARY             	drawn weekly for 364 metabolomic analysis to determine compliance with the
TR:TREATMENT_SUMMARY             	protocol.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma for metabolomics was obtained after an overnight fast and 20 μl was
SP:SAMPLEPREP_SUMMARY            	extracted in 980 μl of cold methanol:acetonitrile:water (5:3:2, v/v/v). After
SP:SAMPLEPREP_SUMMARY            	vortexing at 4°C for 30 min, extracts were separated from the protein pellet by
SP:SAMPLEPREP_SUMMARY            	centrifugation for 10 min at 18,000 g at 4°C and stored at −80°C until
SP:SAMPLEPREP_SUMMARY            	analysis.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Positive C18
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm,1.7um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100%acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min
CH:FLOW_GRADIENT                 	95-5% B, 3-5 min hold at 5% B
CH:FLOW_RATE                     	450 uL/min
CH:COLUMN_TEMPERATURE            	45
CH:SAMPLE_INJECTION              	6 uL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms,
MS:MS_COMMENTS                   	microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV,
MS:MS_COMMENTS                   	capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas
MS:MS_COMMENTS                   	0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were
MS:MS_COMMENTS                   	annotated and integrated using Maven in conjunction with the KEGG database.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	DS1-27-02	DS1-27-05	DS1-27-08	DS1-27-11	DS1-27-14	DS1-27-17	DS1-27-20	DS1-27-26	DS1-27-29	DS1-27-35	DS1-27-38	DS1-27-43	DS1-27-46	DS1-27-49	DS1-27-41	DS1-27-52	DS1-27-54	DS1-27-56	DS1-27-03	DS1-27-06	DS1-27-09	DS1-27-12	DS1-27-15	DS1-27-18	DS1-27-21	DS1-27-27	DS1-27-30	DS1-27-36	DS1-27-39	DS1-27-44	DS1-27-47	DS1-27-50	DS1-27-01	DS1-27-04	DS1-27-07	DS1-27-10	DS1-27-13	DS1-27-16	DS1-27-19	DS1-27-25	DS1-27-28	DS1-27-34	DS1-27-37	DS1-27-42	DS1-27-45	DS1-27-48	DS1-27-40	DS1-27-51	DS1-27-53	DS1-27-55
Factors	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:On-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Post-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet	factor:Pre-diet
L-alanine	20806520	15896370	24700820	12916760	13034390	23315850	16721690	15311210	17686160	18359450	29929080	16234120	12901070	21805750	12569100	13636640	11744380	15095770	20079150	13935690	13579010	15145050	23367800	20650440	19334350	15418360	14279520	19618230	18647380	12070830	9211699	15184070	22699350	17956830	22669640	22631260	22986500	17310800	13899240	28116130	19710610	22800500	28755920	26893510	13770880	16659230	15164170	20412460	17385460	18406280
L-asparagine	940630.2	962185.6	1449062	1040722	925923.8	1193138	1589101	1062821	910795.7	955693.8	1316259	889764.9	875313.6	1138982	1024668	1044846	850888	1129036	1282976	913934.6	1144611	1322068	1145491	1449410	1490507	1006006	1004343	985495.5	1173193	1071020	619016.4	1440151	1191077	1031125	1743352	1090756	1236672	1236245	972282.3	1665126	1102969	1042514	1245005	1096307	999116.6	1071279	1021156	1212450	1028008	1111606
L-aspartate	1637170	900273.2	4659888	3329740	3687755	4791363	4109387	3339588	7422772	5649406	10993890	8085332	646952.4	4415303	867853.7	1835692	1335897	2718664	1457972	970787.8	2085332	969087.2	1931621	840897.7	1259819	3072547	1320784	1115882	1149092	4652822	1961123	2958985	939239.8	1041359	4362644	4556048	4039655	5410274	3652699	3390708	5092162	4608970	7552644	5943414	5402588	5116458	6765636	1388502	2297228	1349879
L-cysteine	941521.2	994176.9	783660.6	650783.2	1439122	1706214	1116884	1200266	1441379	1196975	1334162	1481560	1059364	801089.8	998749	1083037	1257954	1325559	597549.7	950315.7	964955	809073.7	1811328	2113334	1127719	1146870	874369.8	1144771	1703860	1476707	795327.8	1144306	938302	773795.5	1049491	847254.8	1213219	970843.1	1113193	771085.8	1623315	1251587	1673297	1481305	974101.2	1124464	1066702	2011757	1747787	1084174
L-glutamate	1443234	2851370	2169593	1592336	1689242	1879823	1323557	2032370	2495826	2574362	3081484	2774873	1465550	2130211	1748863	1152801	1576732	2543269	2468813	3147806	3852387	3949473	2160985	7507426	4440966	5232238	1965897	7123076	7325680	3905611	4415152	7797380	2646708	2094749	2480766	1708571	1805074	3192896	2144563	3485857	1801875	4971272	3072769	2737437	1339799	3832078	1712131	1841845	2764655	2104242
L-glutamine	22123580	20916140	18466060	22560780	22135740	24683060	32517630	23276140	23796890	24433340	24440150	21182900	16977090	26535110	20637950	20618400	18922140	21384670	25548370	19340270	22666380	28158010	29062220	25651290	28004900	24483830	22734040	23919390	26030350	24227610	16735980	26583050	28979040	22719070	28490410	26573970	23405070	25745490	23314650	25492640	28433080	23205430	26442890	22372440	19623800	24333790	19857670	24206870	24885810	22165220
glycine	3514392	2935312	2311930	3122011	2041080	3066821	2814949	2438582	2750350	2479390	2376459	2174072	2399813	3383719	2142926	2576108	1978480	4201870	3301925	3689266	2552721	3497964	2769695	2872091	3479671	2888847	3063102	2403647	1991439	2483312	2284398	3581364	4049766	3414611	3752939	2903077	2930039	2681104	3141750	2692285	3464063	2631619	2190493	2868150	2762562	3320162	2211637	2917149	2976926	3787231
L-histidine	2660881	1928366	2640983	2316710	2466253	2700559	2933687	2690298	2959695	2326752	2843366	2573325	2548363	2027423	2607222	2248772	1972259	2464471	2619578	1915791	2477344	2376205	2407147	3008546	3073623	2327045	2155166	2715901	3119436	2132965	1621566	2331768	2543664	2306615	2830973	2054609	3018029	2763156	2587948	3032136	2618216	2656731	3114031	2452997	2049612	2236018	2368326	2759750	2391954	2392481
L-leucine/isoleucine	63718370	49740500	90598740	47720170	42581070	60829920	50534820	41905360	83541220	62702010	77366700	65296620	45783720	43562280	65323310	33103900	40398550	52414680	44198950	51215880	42172480	55183520	67703870	47825990	42519890	42220240	51828180	80825030	69719140	42141450	36559240	52445600	48743730	55193960	42656160	45066640	66985720	58650760	37560400	51516610	49338840	54011140	78843390	66796260	48790090	44773040	69911450	72349830	44537880	40248490
L-lysine	7495500	5340786	7938694	4989032	4629424	5757078	5729732	5819362	5934814	5827134	8906260	7180846	4674786	4284928	4857604	3217132	3773593	5833248	5483612	5592826	5157338	6479146	7163406	7043336	5285160	6377920	5466966	6072760	9234771	4946150	4284554	5162236	6210228	5836172	4702116	4616760	8011292	7279232	4362728	7782342	4334982	5418986	9228431	8317108	4987545	4952432	5001188	5763348	4590915	4760670
L-methionine	9582168	6697120	12245900	7042682	8162114	12491860	13550400	8672639	12495890	9805943	14929290	8892387	6262096	10738990	5867338	8097706	6901880	10359990	9047055	8686873	8036914	9954980	13587580	9911269	8788839	8538912	9330142	10346220	11877070	8273878	5834256	9188528	12434600	10178060	9708397	7549364	11987450	10302380	9745749	12234640	8839483	9094804	15711290	13569150	9155688	9016785	10313770	10433260	12753110	7772576
L-proline	85559810	60111600	129187600	42276360	70838730	78984980	86191270	47361210	63852740	63086180	76587810	69726240	45196200	83422330	55127870	53925160	62170720	51662060	97952900	68184200	91852900	66386720	108843400	106462900	149514100	50186590	64368800	77624900	70683050	64832010	38708450	98239870	91815110	67713220	97351700	55803920	138289600	67682230	89898140	72176220	59313830	65305630	116088500	95737750	54783540	83787220	62938740	122104500	80080060	67653700
L-serine	1819529	2275674	1462040	1767045	1566650	1522182	2660286	1691579	1424962	1676516	2072852	1284716	1442624	1879915	1488640	1095052	1344417	1534669	1954570	2110992	1824407	2372660	1952854	2384897	2772770	2171072	1811327	1688912	2471689	1947345	1405605	2435857	2102536	2080388	1774098	1819290	1514143	1956129	1954944	1887347	1747576	1432146	2002434	1471156	1673318	2169533	1281831	1341302	1279301	1673081
L-threonine	5179996	6144544	5330204	6286498	5475482	6490558	13207390	5896128	5094216	4435928	7226410	4962018	3571359	7009080	5168722	4588706	3680201	4872172	7529190	5591157	6628132	9925693	9385849	10312170	13270470	6400558	6035650	6156310	8284928	7285616	4124330	10607050	7903886	8105796	9644540	6417908	11442980	8789476	8583357	10608570	6303224	6467552	12570750	9117863	4793321	6721676	5131018	5902454	4974802	5192826
L-tryptophan	49695760	41935080	60450210	36950390	45545880	52829930	48178480	52719900	65747780	47372660	50278560	56691580	49042990	40433670	62455240	26181180	25136140	50965370	38195720	47639220	42475160	37007680	77665720	72819670	53626570	35333860	36646760	50745870	55129320	49445440	27239070	41177030	51206640	35228970	45589040	39499360	70371960	51332720	48675280	38687460	47504140	45001100	48339010	54837240	30372200	46389160	51650250	48162140	36785200	38298400
L-tyrosine	23933240	15469900	39306460	14373060	22894730	26059300	30583790	18103470	26477260	24510680	28025420	20076950	16875190	18855780	23129510	18615040	10284350	18039320	23151330	19288070	20312880	20205990	39041160	24921960	23881990	19697090	19943410	32420980	29543470	17381460	15492100	22421830	24029920	18294730	17091380	15111550	31299510	22615090	24547250	29300900	20077490	19473470	29955450	25533340	20316150	22373030	19661200	21868160	20979810	13991130
L-valine	134856000	91089020	177910000	100384800	98199350	140656600	121826000	88788500	175549100	126131000	152916000	104619600	88062820	74031740	127238400	74654220	85572200	126719000	84599980	95502940	74582150	117817300	143769000	116734000	83235870	76145480	86692740	158478700	121475700	76928870	58506690	91175080	111753200	111516800	70447860	79894410	115136700	99375360	94134620	93497220	83108020	96731780	114126200	103929400	81715050	86998480	123050500	132516400	86475710	57846080
Guanine	499550.1	320854.7	714811.2	347368.7	379162.7	589568.1	567792.2	394784.7	501058.4	449372.5	626443.1	467828.1	292114.5	482025.9	426384.9	366525.5	324007.9	317743.8	423094.2	411552.9	426433.9	449634.2	621955.4	460855.2	483626.5	368013	406808	497165.7	449906	317376.8	264710	436035.3	560997	320541.8	393114.8	342172.9	645727.6	446647	431438	567700.3	392451.7	403082.5	735415	595568.9	394840.7	426072.9	358277	450997.7	556586.7	437441.1
Cytosine	23133.94	43267.52	76261.69	41199.91	61564.74	71303.51	60051.23	65766.52	89392.29	60142.5	73355.69	18289.86	51234.98	36817.69	54125.8	42207.76	47301.01	45835.55	42086.64	53427.53	63572.19	66952.35	53826.37	61454.19	37833.19	48938.19	51271.09	71610.04	57924.25	48605.79	33739.98	66131.71	54650.2	41358.16	63251.87	40777.04	58957.57	52235.21	48494.29	59554.12	36022.46	31853.99	56877.98	64735.06	44011.81	47725.59	58347.07	116592.3	51082.98	38450.31
Allantoate	258593.9	227354.4	210105.6	185392.2	186557.2	253605.8	337479.8	255758	172845.7	186675.8	189128.1	203634.7	189448.7	229051.7	269610.7	138539.8	174149.8	174106.8	525922.2	191317.7	297560.7	333193.4	257406	681095.6	546551.3	313894.5	420696	219298	295410.5	270122.9	159932	425136.7	254642.3	328067.5	197075.6	227143.3	231387	377921.3	304703	441994.6	311141.8	240461.4	258080.6	269620.6	216125	387146.5	217004.7	238102.4	184556	284058
5-Hydroxyisourate	742558.6	479553.3	570027.2	632929.6	367854	943838.2	851256.9	637508.6	820734.3	753337.9	1166256	696065.3	357798.3	762959.6	572395.8	509400.3	522515.2	686343.7	510556.5	466125.5	423877.6	631963.8	789196	534940.3	591527.8	605311.8	677511.9	655760	736373.5	554377.2	371315.7	629612.3	651117.1	715769.6	744265.7	747110.2	888928.5	660486.9	648828.7	539415.8	740304	545136.9	1022964	841574.5	534801.9	688919.1	751804.9	686011.4	498750	678844.3
5-6-Dihydrothymine	6082134	3213202	13418280	3141840	11001060	3121097	3601629	3097986	2294630	2601397	1639364	6046272	1379478	2404295	6028842	11946060	3615430	6185392	5505994	3882435	12527360	4465348	14772440	5826646	2897131	4318488	1776502	3251660	1913217	5477235	1297595	2632733	5993562	4718816	10121440	3910684	14211210	3302871	3922758	2894837	2770644	2445700	1582428	8355478	1390592	3524529	5827882	9167686	14883300	5739256
Nicotinamide	195817.5	141366.5	277988.3	138915.8	161904.3	306266.3	165712.8	153962.7	268643	211038.8	386897.1	214826.8	158056.9	157664.9	216049.1	170560.2	160699.8	318015	440192.7	263988.4	167151.1	181059.4	272884.8	191034.7	153443.5	203428.6	221114.6	268327.1	195375.2	226591.3	174412.3	164648.5	157596.3	171238	208979.7	161248.7	193846	128399.4	175944.8	173329.5	188578.5	188035.3	303966.2	305227.3	153275.6	194298.9	258294.7	209527.7	193292.1	227534.2
Glutathione	9949.452	19250.37	11971.94	17842.21	39502.15	48655.78	35746.77	54855.74	92912.34	54063.94	17682.05	74030.87	38782.59	19400.19	34944.92	51306.49	41568.84	11779.91	27031.76	42713.57	37205.04	57606.71	28317.53	55877.21	29052.02	7410.144	57667.41	37173.29	0	4073.777	7488.711	9845.249	49066.14	37172.03	51826.71	29612.14	0	10457.19	19792.15	16840.51	43184.19	49840.04	8261.397	47076.86	19617.67	31322.43	12439.03	22181.86	99819.44	31285.33
5-Oxoproline	9696474	12989490	8885409	13759030	13614450	9658825	19473280	14705040	9941342	13390850	9125792	10653540	10892310	16972860	11556560	12564940	11912560	9136340	15998430	11542930	13524600	17927100	14320100	17506710	16718450	15345000	13606810	11983420	16127210	15514540	10922100	16317310	17277380	14034080	17216510	16602750	12118760	15854680	14612580	16300560	17091790	14231480	12550540	11165110	12211930	16702610	10535710	8563980	15646820	13827640
S-Glutathionyl-L-cysteine	34805.4	22162.1	27623.65	21209.88	44958.64	58523.17	41755.8	43749.07	60767.66	33605.5	21023.24	42868.81	43898.14	13557.92	9623.622	35263.59	6086.663	32072.06	45687.21	20854.86	18757.66	19359.73	23960.75	30520.9	32769.87	21476.54	74035.47	7663.489	0	18830.88	0	2917.595	8454.217	30229.01	41523.84	25138.06	15574.99	31896.67	8726.24	31630.31	36653.54	12975.82	22744.02	0	19645.08	0	14074.55	7627.083	72521.27	27324.74
Cys-Gly	778168.8	500128.3	685255.5	495977.3	1043806	990903.4	762654.6	845649.2	1174638	981427.5	921849.8	968393.6	536466.9	826531	789021.3	714528.5	881268.5	939687.5	685230.4	772280	610771.6	704893.8	1178046	1585596	816492.8	566329.6	681761.8	691723.7	752215	687872.2	335079.2	834178.5	679533.9	491213	950460.8	771179.8	866276.8	742319.8	613628.1	826187.5	979494	721828	756659.2	1009809	547721.1	1048546	815815.8	1271414	1329748	776301.5
gamma-Glutamyl-Se-methylselenocysteine	107856.9	99608.01	83208.09	104447.3	76979.96	88685.31	145124.1	129012	66594.27	55895.63	75959.79	103217.8	72477.85	80519.45	107358.4	57782.17	75687.16	38706.28	229570	72571.72	90168.5	181691.1	123231.8	325879.9	270093	140876.4	190483.2	121289.9	99951.28	113484.6	67444.99	156448.2	116078.3	120914.7	92557.01	98556.88	91990.01	150989	146435.5	183349.7	121328.1	94230.45	80787.93	82170.52	75242.43	151373.3	99011.27	88392.91	68986.45	123985.8
gamma-L-Glutamyl-D-alanine	436779.5	268757.3	596265.3	352221.2	400240.5	598930.3	458525.5	335711.7	514887.5	516337.6	643333.4	549365.9	122872.5	483126.5	222507.9	369872.8	203223.1	267429.7	666226.9	196946	316352	200266.4	488582.7	488622.6	394667.4	300053.4	246679.2	289224.7	273543	407052.5	129510.7	304746.3	502121.2	266040.8	594824.7	548590.1	637882.4	597685.4	464256.9	606725.2	548536.4	468251.4	608627	767489.8	485800.1	493666.2	474482.8	387159.8	739576.2	370453.8
gamma-Glutamyl-gamma-aminobutyrate	26564.84	34529.67	40797.14	39628.48	39803.51	38147.18	56584.43	28197.42	77478.51	65513.21	65851.76	47347.77	14916.71	17863.43	35466.44	51564.93	36028.13	35259.74	45396.72	45668.68	43025.73	36949.11	37660.25	63346.21	33410.54	29671.97	29642.68	34950.12	13719.32	45758.25	16258	13525.62	17700.9	18863.48	36974.44	45188.19	54596.75	46232.15	43690.78	28260.03	40678.9	41515.18	36103.23	36930.58	34196.29	20983.64	44840.8	48491.75	33842.8	19160.72
(5-L-Glutamyl)-L-glutamine	751920.7	562878.6	543126.2	931618.2	1037348	745598.3	1030702	727681.2	817378.8	951786.8	497954.1	691186.4	443879	736285	521776.3	903943.2	684812.1	610888.4	1396462	543104.9	766475.6	591201.8	994036.8	1266530	1249062	693343.7	842893.4	452876	689635.8	658585.6	406369.5	744519.9	1139336	637132.3	1206290	1089853	954959.2	955746.4	889017.3	970132.1	1178872	812275.5	835099.3	881811.4	628774.5	826977.2	587393.7	719423.3	1592667	740676.5
L-Homocysteine	1188907	201201.4	498348.8	267144.7	207908.9	404729.9	410728	223159.3	629614.8	264562.4	316029.9	320996.9	469487	315455	195515.7	174364.8	225984.2	371785.5	623054.1	231097.7	461055.3	518659.2	370826.8	367819	322332.6	612886.2	251202.7	581263.8	410630.6	312309.1	191473.5	211042.6	936532.8	286662	477220.9	692258.2	742034.2	280510.2	264884.9	420367.8	294166.2	323269.2	351470.2	384265.5	238806.8	452107.3	163953.4	700197	411518.2	301146.2
Dimethylglycine	6420528	3915685	2915697	3228533	3080663	5891386	3597037	2560103	4200412	5668542	5237719	3854575	2094077	2540404	2474138	2818981	2966319	3608234	3045210	3892142	3877043	3654817	4895388	7078172	2681573	3878591	2816252	5729478	7482574	3440023	2259182	2272901	3401949	4551718	2411271	2692386	2377426	5953616	3036179	4451154	2756148	3602947	5388106	2881490	2402440	2378049	2217398	3996556	2540384	2237834
Ornithine	1543983	1142164	1355081	804498.4	631716.5	1515850	1329597	933611.8	1184046	997927.3	2063683	1396135	764359.4	933106.3	1284372	477444.8	658043.7	1059903	1753012	1228573	907632.7	1515786	1337762	3045171	1969601	1335628	1685844	1240091	1469459	1132465	743124	1533852	1107905	1150200	920889.7	945548.3	1318999	1263983	1266754	1616944	1092902	1038572	1450562	1550056	922340.8	1525889	1171287	1557440	739566	967323.8
L-Citrulline	2643648	1671375	1657402	2052068	1979149	2559528	2827402	2656007	2452541	1832698	2067216	2564342	2565788	2760566	2195488	2203653	1835872	2272503	2984904	2040288	3303482	2683717	2464980	3728008	2768493	2595853	2346319	2206866	2429423	2492231	2743524	3790138	3453267	2477678	3239428	2187974	2278449	3208151	2575138	2904828	2660778	2020666	2324528	1921357	2965015	2959232	2295170	2931470	2096919	2203900
Cadaverine	47138.27	57773.11	20786.66	4169.919	6261.522	20626.84	8000.297	3703.472	12623.23	7422.622	10957.83	8061.287	217300.7	1624.859	296779.6	7523.777	213863.1	8515.567	147405.1	39578.2	5157.824	7376.916	6818.156	52665.95	7836.539	27229.44	6370.49	9669.247	30834.81	13394.03	3879.515	5861.583	88932.04	189481.3	8356.08	5847.656	17084.31	5085.46	15122.06	9562.999	5377.016	7013.331	16909.26	15996.45	3549.87	17951.02	19443.37	461587.2	17227.79	5486.382
Spermidine	32276.8	15114.18	12464.68	12589.78	35170.1	11529.25	5917.581	36320.91	6792.344	7710.422	14247.17	40150.07	41555.29	57826.64	14366.02	40538.64	6772.524	8622.466	12463.07	71897.59	5760.714	13267.77	9212.605	2364.829	18856.8	19475.79	52582.48	1488.823	9285.023	20077.2	22166.45	7204.977	17296.72	27632.78	12193.21	35184.72	11259.22	17069.24	25347.16	10832.79	7769.055	8955.611	0	16032.48	42420.76	12283.72	6359.209	32998.96	0	25269.47
alpha-D-Glucosamine 1-phosphate	23237.46	23412.16	41563.93	13950.61	26893.13	11918.95	19857.48	16963.25	28097.29	14448.7	29219.3	21856.67	8596.06	18332.68	39836.97	29553.42	17655.66	11390.41	14159.97	29551.97	5860.203	32994.37	43340.84	35168.08	5928.028	28269.34	8936.796	17731.81	19070.94	29533.98	8985.164	15938.72	30976.03	16387.5	10511.87	24427.8	15810.97	33395.7	24334.52	15395.71	21240.1	28071.55	13620.14	21095.67	14296.3	25154.96	41224.63	6784.404	47890.75	12568.31
D-Glucosamine	270219.4	216494.4	296494.5	270780.8	258320.4	309844	207986.8	370605.8	276333.8	342574.2	270429.2	213732.9	222983.2	435378.3	274879.1	376268.4	228591.1	209320.1	268411.8	235411.8	213712.1	332246.3	209375.3	195963.6	201598.2	285644	197538.2	317025.9	406390.6	309594	297778.9	187748.6	187827.5	190835.8	184609.8	257908.1	238256.7	253785.8	268077.8	182258.3	290236.4	255240.1	308610.5	288318.2	298270.5	275439.7	281074.5	357322.8	328650.4	239068.6
Phosphocreatine	122966.6	73387.26	107088.1	157868.3	176564.6	200283.2	154444.3	142020.9	237163.5	180795.2	102355	161195	115734.1	57001.18	177643.5	127691.7	181877.5	123152.3	131712.8	72640	79449.34	141172.7	201100.6	80463.38	99417.68	53120.61	183739.6	75214.79	80537.4	108533.5	50307.95	63480.89	158614.2	107208.8	146377.7	191613.2	157347	153744.6	124654.9	96467.63	148404.1	122339.2	79490.15	216424.5	110263.2	96666.45	122283.3	174431.1	145504.8	78233.3
Creatine	26089190	19336380	13687180	16453190	8709891	20702090	18182930	17031460	15717930	15553280	40562270	22318370	15072670	22760420	14595060	5825330	9804097	8179258	30686510	22117910	13388990	27191830	18016910	52564420	20359110	27478630	13624420	32692840	66676990	28476130	30421620	23060390	18006970	48994560	3872087	13281940	6591188	32392750	13948960	31612030	6790426	18961500	51442900	15122440	23270130	10842200	17418250	16485970	3869804	6485254
Creatinine	47913300	50036580	52515930	40387110	49894000	52633930	45893980	53167460	55365850	52636590	37964200	63690000	40876510	33416030	45218410	44841850	46920880	49551710	39357920	44333380	50175860	49357790	69930550	73997600	31419180	44542850	34972800	41662160	36565810	48433320	27931350	39066540	49112380	50361870	58327370	49010290	50988080	45152980	33068470	40849160	47088490	36684760	39612850	50091460	39409520	43019880	48796030	53100990	51706510	36234370
4-Acetamidobutanoate	647671.8	1178724	1042811	220567.1	150329.6	318844.2	489947.4	173718.8	132255.8	1485680	93809.6	362664.5	700504	59029	1865982	492657.5	304531.3	311862.7	1287289	78662.62	187130	712449	158772.6	1352231	1537262	717527.3	57497.72	230554.8	96105.4	431347.5	487677.2	294711.5	246414.6	427590.2	290433.2	823219.5	244320.2	350194.8	1381694	447583.3	118853.5	345339.8	173007.5	167144.4	142517.5	145933.2	1131144	109047.6	182220	269937.7
N-Acetylornithine	1111382	495146	1487405	440190.9	746692.2	667454.5	4558796	413099.6	1236904	910284.3	661761.7	634181.8	482584.2	580165.2	342035	337425.8	634824	305864.7	754246.2	589202.1	779252.8	337140.2	485740.2	190402.8	406500.8	274349.3	425540.2	503189.8	398218.9	656134.2	329096.4	395136.5	780828.8	702490.8	1485871	962554	888869.5	431849.8	522682.7	581549.3	566789.4	559671.8	808966.3	663308.8	539006.9	648922.8	540322	663574.6	694713.4	276366
Guanidinoacetate	862267.1	605694.3	570701.6	573795	475383.7	702582.3	1169821	712176.9	682621.4	749128.1	715942.2	891482.5	601172.8	713318.9	482866.2	576714.8	569715.2	852893.1	722155.8	562766.8	685253.2	1066951	866888	1041085	959694.6	844259.7	582715.4	692478.9	702156.2	861809	456077.7	913011.1	1080670	544633.8	793443.4	788174.5	541326.2	603439.9	796625	688022	795362.4	775962.4	618093.1	767671.7	648484.6	825975.1	540854.1	890985.3	484685.5	677584.1
trans-4-Hydroxy-L-proline	1045459	1663966	1021817	795141.7	1453289	1153138	1196939	1628795	1597956	2352147	1773466	1450378	1600910	1124141	1193702	898057.4	1208407	1045215	1359669	1380009	1013872	894612.3	2865913	1360690	1069749	893355.3	2688743	1260392	1399080	1783658	795401.8	2019491	1044847	1636610	1330948	1151065	1924754	1056955	1510206	1497218	951989.2	1202972	1281436	1709064	1873019	1291488	1132432	1594570	1154422	1432500
(R)-S-Lactoylglutathione	127008.9	180819.2	134573.8	207231.7	202504.9	166747.7	223140.7	264345.3	223881.3	245833.5	131837.7	165997.6	190327	152160.4	128380.1	260595.4	186473.5	130370.2	155410.4	96278.06	243460.6	314256.9	162531.2	144476	169835.4	247373.1	192509	244808.9	323827.2	180037.8	162333.9	296253.2	207772	187573.8	285934.5	214201.8	88568.79	236327.7	130810.4	176152.8	192590.5	197295	190218.2	128925.8	190906.6	267860.6	185930.9	125636.6	220890.8	129396.4
g-Oxalo-crotonate	581395.2	490966.1	255555.6	289082.8	245564.5	127728.2	183541	355394.8	260185.6	298338.7	929827	676967.6	224622	376999.2	524306.3	160555.1	285084.2	141785.7	32281.78	1595967	1173284	1421401	556246.6	812153.4	513507.9	1228869	898716.8	1539789	1793598	481830.2	420868.3	1739758	359786.6	389713.6	174910.2	494356.3	91620.44	186046.3	311418.5	372334.8	267056.4	128181.9	577143.4	583333.3	312111.8	522691	404817	281410.5	386145.6	165999.6
L-Adrenaline	5876826	3302114	4282698	2872219	3891029	6062058	4243302	4380122	3690289	5024168	4593512	4654322	3693965	4757228	4871541	3745752	2939528	3074043	4188714	4089123	3415890	3763106	5520470	5406410	3695668	3933585	2872757	5997498	6126540	4232958	3940308	4057379	4841270	3631448	3500364	3837760	3898303	4284296	3295801	4657367	3009208	4992338	6031290	4432928	4567394	2812814	5555111	4942642	4360040	1876821
Ectoine	124302.6	107619.8	177037.5	174070	174390.4	175685.4	238906.4	113607.5	151837.2	148986.2	133207.6	169626.3	155515.6	109498.3	244359.6	66559.96	66128.8	226260	108844.4	105109.4	75286.85	190511.6	267274.8	118340.8	116926.6	91313.94	57221.46	212507.4	160292.8	127219.2	94952.62	86316.27	80068.71	86179.35	143385.5	203544.7	156967.6	195152	128597.2	227148.1	126843.6	208237	153902.7	130914	139216.1	110496	412317.2	412607.2	133432.5	82367.48
N-Methylethanolamine phosphate	4477590	3058021	5599192	2791275	3643404	5415620	4082135	3128488	4681923	5078582	6513948	4270524	3205636	4970828	3504252	4100995	3224940	2775069	3472371	3325585	2824855	3483586	3587969	4295358	3339075	3067557	3754990	3521916	5213814	3915900	3012406	3542719	3881182	3639336	4134805	3803768	4936208	4598432	4478292	2135297	4491302	2882672	5399332	4392572	4017995	3946207	4202862	4776607	3688457	3251969
Acetylcholine	2131808	1241638	1728503	1047499	1691476	1913325	1689677	1311224	1600884	1429837	1609007	1728054	1067066	1718209	1022653	1661905	964041.3	1228384	1370459	1528294	1216357	1387224	2696076	1930939	2015895	1093564	1106250	1409755	1624572	1474465	667601.4	1530162	1391043	1602773	1229817	1660734	2103683	1546267	1639733	1297280	1303237	1029943	1891420	1740302	1335511	1142529	1328824	2139932	2508322	1144659
Choline	14133650	17738660	15431480	7608846	8698896	13528160	11522870	8296340	14345120	16221330	27396390	15052460	11365220	9746296	10921260	8182166	11174760	13771460	11514760	20902080	12401590	13983900	16466460	20223470	15854780	10425220	9018321	12496390	23675680	16625120	8366634	11446310	13243610	13584410	12741310	10452040	11464420	11751230	12019860	13148170	14568710	10908240	22314680	9515908	7407800	8743771	10763040	13151730	8119194	11923270
L-Carnitine	55171340	35107120	42518860	25770170	38577340	57335230	46497840	33698640	35664890	46826810	62793800	51262080	29052670	41258260	42361030	41523710	27569110	30844700	52126410	39820590	33950390	35964450	63255950	62660440	38636240	33847110	28837260	50511140	73906860	48027800	30505030	41083580	49623660	46856360	34547120	36774800	37561030	47078930	34485740	42104880	30303650	42380730	73901580	52936750	37811880	27485140	46936410	45660000	44205420	22641700
acyl-C2 (acetyl-carnitine)	55828390	24164940	23073230	33509480	40190270	31572270	39157150	14956820	34324430	50013430	44499460	27844300	14696970	14860540	46007560	32780390	35103660	22665360	21369930	32431560	26620070	44985170	59383000	51572240	19433390	21437640	15728030	38413920	41381650	43760500	15272860	24696930	34136590	37004780	20059630	26489340	31433880	25841910	24732210	13488740	20133270	16782040	40033410	24452900	20230970	19857400	33904330	40630480	46129440	10697560
acyl-C3 (propionyl-carnitine)	1234488	904672.2	2027350	577971.9	934725.2	1461488	923454.8	564524.3	1354109	984051.4	2368110	1618869	483145.5	497443	1176579	1008872	540910.2	621246.9	849144.2	1088708	711151.1	733219.2	1342242	1579513	734679.1	537290.8	580860.6	1412537	2478791	852316.8	517101	659592.1	855665.2	1384590	741085.2	563576.6	1065887	1006519	788962.7	535839.2	623809.9	723004.3	1909076	1386150	816427.8	484170.5	1177619	1372006	634900	413537.2
acyl-C4 (butanoyl-l-carnitine)	101934.9	72880.77	145064.7	58614.66	86896.04	120098.3	53282	43069.91	75791.62	65851.88	88715.52	126131.4	82971.23	31604.07	142690.1	81346.54	69881.61	47354.5	56358.2	45133.36	39757.26	89215.53	108400.1	46287.06	48358.14	32952.54	15423.66	134538.2	88085.88	73414.26	56952.18	60482.75	34530.83	58544.54	52959.78	55355.28	131898.9	68531.24	49143.43	45142.03	20503.39	66411.91	107748.3	97734.28	50087.64	24335.37	191327.3	159402.1	39192.98	17757.52
acyl-C5 (isovalerylcarnitine)	1448952	1515161	1293371	431072.1	893872.5	1316763	771383.7	641845.2	904475.3	625992.6	1155966	812649.7	624241.8	312527.8	567905.9	547340.4	607443.6	518080.1	547115.9	661267.1	601667.9	956010.1	1231074	1590460	1513726	517128	309314.3	764673.2	1356755	725562.2	508900.1	609098.2	510388.5	1132398	512806	631119.1	1140858	695712.6	533670.5	823824.8	330562.3	424198.4	1148198	539775.9	475084.8	400122.6	667398	1026182	423694.2	460466.9
acyl-C5:1 (Tiglylcarnitine)	125126.6	78285.84	220651.2	73656.51	122028.1	208457.4	146780.4	70092.06	103185.9	151785.1	261548.2	148325.5	104734.1	34972.68	201463.5	64879.08	149347.4	84704.23	67345.91	63616.36	130225.2	67922.7	217043.4	142245.5	52210.81	57829.94	46072.39	165074.5	199963.5	133565.7	76811.53	48119.39	63576.68	147759.2	101692.1	81884.43	136833.8	104350.7	78224.47	98132.12	42507.15	120264.9	193975.5	71443.18	53907.31	36679.47	188342.6	122839.8	41990.36	54759.21
acyl-C6 (hexanoyl-l-carnitine)	345334.9	252284.8	120499.6	103857.7	182196.3	154102.5	315589.8	150900.1	327132.4	458736.6	283733	229089.1	115575.2	134316.1	167785.2	595956.8	259470.8	94224.35	134978.1	125326.7	157893.4	241195	262834.1	304770.6	191105.2	123418.3	142930.5	200742.4	329415.3	260578.2	99793.66	146038.3	253468.3	349716.3	240706	175238.7	136502.8	159126.7	178787.3	108182.7	196037.3	118929.5	384130	142086.8	121173	133149	206848.6	313981.7	634560.9	83189.07
acyl-C8 (L-octanoylcarnitine	2491269	1699919	536056.2	754966.2	1429343	1110410	2287783	979708.8	3339562	4412896	2107021	1840954	983632.2	757594.6	974459.3	5150390	1984331	880825.5	1161458	1061992	1143545	2267073	1540837	1460308	938017.3	1154563	1133192	1386693	1297019	2497861	436191.2	1061271	1762156	2848717	2884506	2691813	721651.4	719577.4	1049164	1089548	2163030	891677.7	1957325	938127.2	668549.5	1193826	1036309	1932319	5748524	539488.6
acyl-C8:1 (octenoyl-l-carnitine)	1144200	1015484	997239.7	468008.6	1397183	3169359	1138011	508882	1355123	2050199	2426490	2555440	1379840	523893.3	512657.3	1378832	1053994	630932.4	725680.3	742622.2	1156713	1107161	2123679	4172136	1000575	760644.6	563758	2974791	3547069	2428434	1436922	620952.6	1288989	1153780	1635211	956709.3	1675129	2120223	615807.8	557546	951129.8	545385.9	2195206	1304282	1771459	787334.4	438996.7	1768904	2966512	277647.3
acyl-C10:1 (O-Decenoyl-L-carnitine)	1848752	1341204	493670.6	565705.9	1206738	1628662	2158123	924202.2	2682770	3441939	1576519	1405526	1024661	551692.4	1261017	3541795	1177576	669176.9	877741.2	682800.9	1029324	1040004	1258099	1592281	934793.3	650397.9	782229.3	1336878	1428594	1142125	414100.5	413019.6	1568106	1643560	3032760	1450205	764125.5	1219923	952071.3	876463	1628429	885889.4	1488809	615642.5	784698.1	879698	798344.9	1744793	4069227	560975.1
Bilirubin	720093.6	218971.7	311900.2	484684.6	386567.2	530047.8	248845.2	121532.8	312077.8	277084.6	360921.1	147161.8	106499.7	154003.1	916929.9	1812378	1253880	1926263	1436700	889843.2	1860027	1619619	2508128	4008191	1509198	727093.1	703473.8	1062903	5316778	705633.7	823266.9	709637.8	2296647	766294.3	902327.5	983740	1174283	936059.9	760257.8	1024236	1474191	782062.3	2269457	1430897	1063103	2147631	1091624	1335511	2797901	1154118
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	m/z	r.t.
L-alanine	C00041	90.05566	0.6436465
L-asparagine	C00152	133.0607	0.6448501
L-aspartate	C00049	134.0449	0.6631347
L-cysteine	C00097	122.0273	0.6745232
L-glutamate	C00025	148.0605	0.6449742
L-glutamine	C00064	147.0762	0.6433383
glycine	C00037	76.04005	0.6423455
L-histidine	C00135	156.0768	0.5928553
L-leucine/isoleucine	C00123	132.1019	0.6862464
L-lysine	C00047	147.1131	0.5856591
L-methionine	C00073	150.0584	0.697204
L-proline	C00148	116.0711	0.6605852
L-serine	C00065	106.0505	0.6415964
L-threonine	C00188	120.0657	0.646426
L-tryptophan	C00078	205.0973	1.747016
L-tyrosine	C00082	182.0811	0.6755493
L-valine	C00183	118.0867	0.6747919
Guanine	C00242	152.0556	0.6754601
Cytosine	C00380	112.0508	0.6690788
Allantoate	C00499	177.0607	0.6061106
5-Hydroxyisourate	C11821	185.0311	0.6436889
5-6-Dihydrothymine	C00906	129.0662	0.6438684
Nicotinamide	C00153	123.0556	0.7043744
Glutathione	C00051	308.0905	0.6744895
5-Oxoproline	C01879	130.05	0.6442001
S-Glutathionyl-L-cysteine	C05526	427.0939	0.6483705
Cys-Gly	C01419	179.0485	0.6644948
gamma-Glutamyl-Se-methylselenocysteine	C05695	313.0338	0.6206779
gamma-L-Glutamyl-D-alanine	C03738	219.0975	0.6671818
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.1132	0.6739472
(5-L-Glutamyl)-L-glutamine	C05283	276.1189	0.7021459
L-Homocysteine	C00155	136.0428	0.6870256
Dimethylglycine	C01026	104.0712	0.6571748
Ornithine	C01602	133.0975	0.5882422
L-Citrulline	C00327	176.1031	0.644418
Cadaverine	C01672	103.1235	0.6176838
Spermidine	C00315	146.1651	0.58801
alpha-D-Glucosamine 1-phosphate	C06156	260.0528	0.6623582
D-Glucosamine	C00329	180.0867	0.658132
Phosphocreatine	C02305	212.043	0.7001954
Creatine	C00300	132.0769	0.651583
Creatinine	C00791	114.0665	0.6465368
4-Acetamidobutanoate	C02946	146.0812	0.6553148
N-Acetylornithine	C00437	175.1076	0.6679595
Guanidinoacetate	C00581	118.0615	0.6420634
trans-4-Hydroxy-L-proline	C01157	132.0656	0.6483464
(R)-S-Lactoylglutathione	C03451	380.109	0.6662721
g-Oxalo-crotonate	C03453	159.0276	0.6761248
L-Adrenaline	C00788	184.0961	0.6434208
Ectoine	C06231	143.0818	0.66902
N-Methylethanolamine phosphate	C01210	156.0417	0.6517635
Acetylcholine	C01996	146.1176	0.6570374
Choline	C00114	104.1074	0.6377051
L-Carnitine	C00318	162.1125	0.6430774
acyl-C2 (acetyl-carnitine)	C02571	204.123	0.6758406
acyl-C3 (propionyl-carnitine)	C03017	218.1386	0.6759059
acyl-C4 (butanoyl-l-carnitine)	C02862	232.1543	0.6985252
acyl-C5 (isovalerylcarnitine)	C20826	246.17	1.777792
acyl-C5:1 (Tiglylcarnitine)	HMDB02366	244.1543	1.77357
acyl-C6 (hexanoyl-l-carnitine)	HMDB00756	260.1855	1.82166
acyl-C8 (L-octanoylcarnitine	HMDB00791	288.2166	1.886119
acyl-C8:1 (octenoyl-l-carnitine)	ac111	286.201	1.860569
acyl-C10:1 (O-Decenoyl-L-carnitine)	CID57357170	314.232	1.927923
Bilirubin	C00486	585.2685	1.926666
METABOLITES_END
#END