#METABOLOMICS WORKBENCH jeetp_20220803_093224 DATATRACK_ID:3381 STUDY_ID:ST002271 ANALYSIS_ID:AN003712
VERSION                          	1
CREATED_ON                       	02-08-2024
#PROJECT
PR:PROJECT_TITLE                 	Glucose metabolism during Xenopus Regeneration
PR:PROJECT_SUMMARY               	Targeted metabolomics of Xenopus tropicalis to study glucose metabolism during
PR:PROJECT_SUMMARY               	regeneration
PR:INSTITUTE                     	University of Washington
PR:DEPARTMENT                    	Biochemistry
PR:LABORATORY                    	Wills Lab
PR:LAST_NAME                     	Patel
PR:FIRST_NAME                    	Jeet
PR:ADDRESS                       	1705 NE Pacific St., HSB J-Wing, J405, Seattle, Washington, 98195, USA
PR:EMAIL                         	pateljeet1224@gmail.com
PR:PHONE                         	2065431748
PR:FUNDING_SOURCE                	Royalty Research Fund, 1R01NS099124 from NINDS
PR:DOI                           	http://dx.doi.org/10.21228/M81Q5B
#STUDY
ST:STUDY_TITLE                   	Xenopus tropicalis regeneration timecourse
ST:STUDY_SUMMARY                 	To identify changes in metabolites that correlate with progression of tail
ST:STUDY_SUMMARY                 	regeneration, we collected a timecourse of tissues containing 250 um of tissue
ST:STUDY_SUMMARY                 	anterior to the wound site as well as all regenerating tissue at 0, 3, and 24
ST:STUDY_SUMMARY                 	hours post amputation. We also collected the posterior 500 um of the developing
ST:STUDY_SUMMARY                 	tail to represent the metabolic profile of uninjured tissues. Tissues from 25
ST:STUDY_SUMMARY                 	individuals were collected and frozen in more than 5-8 minutes per replicate
ST:STUDY_SUMMARY                 	before processing as in the methods. 104 metabolites were identified in these
ST:STUDY_SUMMARY                 	samples and relative peak intensities were compared to identify changes in
ST:STUDY_SUMMARY                 	abundance corresponding to regeneration. 42 differentially abundant metabolites
ST:STUDY_SUMMARY                 	were found using MetaboAnalyst, the majority of which were increased 24 hours
ST:STUDY_SUMMARY                 	post amputation. Further investigation of these 24 hours post amputation
ST:STUDY_SUMMARY                 	enriched metabolites revealed that these metabolites were largely associated
ST:STUDY_SUMMARY                 	with increased growth and nucleotide metabolism. This finding is in line with
ST:STUDY_SUMMARY                 	the growth of new tissue seen at this timepoint and also suggests that
ST:STUDY_SUMMARY                 	generation of nucleotides are a major factor in sustaining this growth.
ST:INSTITUTE                     	University of Washington
ST:LAST_NAME                     	Patel
ST:FIRST_NAME                    	Jeet
ST:ADDRESS                       	1705 NE Pacific St., HSB J-Wing, J405, Seattle, Washington, 98195, USA
ST:EMAIL                         	pateljeet1224@gmail.com
ST:PHONE                         	2065431748
ST:SUBMIT_DATE                   	2022-08-03
#SUBJECT
SU:SUBJECT_TYPE                  	Other organism
SU:SUBJECT_SPECIES               	Xenopus tropicalis
SU:AGE_OR_AGE_RANGE              	Stage 41-43
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	21	0hpa_B	Timepoint:0hpa	Replicate_ID=B; RAW_FILE_NAME=2021-10-15_Wills-38-21_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-21_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	28	0hpa_G	Timepoint:0hpa	Replicate_ID=G; RAW_FILE_NAME=2021-10-15_Wills-38-28_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-28_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	11	0hpa_K	Timepoint:0hpa	Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-11_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-11_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	35	0hpa_L	Timepoint:0hpa	Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-35_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-35_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	16	0hpa_M	Timepoint:0hpa	Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-16_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-16_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	24	0hpa_O	Timepoint:0hpa	Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-24_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-24_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	2	0hpa_P	Timepoint:0hpa	Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-2_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-2_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	31	0hpa_R	Timepoint:0hpa	Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-31_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-31_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	27	0hpa_S	Timepoint:0hpa	Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-27_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-27_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	25	0hpa_T	Timepoint:0hpa	Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-25_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-25_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	37	24hpa_K	Timepoint:24hpa	Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-37_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-37_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	20	24hpa_L	Timepoint:24hpa	Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-20_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-20_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	32	24hpa_M	Timepoint:24hpa	Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-32_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-32_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	22	24hpa_O	Timepoint:24hpa	Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-22_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-22_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	5	24hpa_P	Timepoint:24hpa	Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-5_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-5_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	10	24hpa_R	Timepoint:24hpa	Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-10_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-10_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	8	24hpa_S	Timepoint:24hpa	Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-8_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-8_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	17	24hpa_T	Timepoint:24hpa	Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-17_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-17_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	12	3hpa_B	Timepoint:3hpa	Replicate_ID=B; RAW_FILE_NAME=2021-10-15_Wills-38-12_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-12_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	23	3hpa_G	Timepoint:3hpa	Replicate_ID=G; RAW_FILE_NAME=2021-10-15_Wills-38-23_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-23_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	26	3hpa_K	Timepoint:3hpa	Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-26_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-26_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	4	3hpa_L	Timepoint:3hpa	Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-4_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-4_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	9	3hpa_M	Timepoint:3hpa	Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-9_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-9_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	18	3hpa_O	Timepoint:3hpa	Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-18_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-18_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	30	3hpa_P	Timepoint:3hpa	Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-30_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-30_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	14	3hpa_R	Timepoint:3hpa	Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-14_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-14_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	6	3hpa_S	Timepoint:3hpa	Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-6_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-6_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	7	3hpa_T	Timepoint:3hpa	Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-7_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-7_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	29	Tips_B	Timepoint:Tips	Replicate_ID=B; RAW_FILE_NAME=2021-10-15_Wills-38-29_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-29_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	33	Tips_G	Timepoint:Tips	Replicate_ID=G; RAW_FILE_NAME=2021-10-15_Wills-38-33_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-33_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	15	Tips_K	Timepoint:Tips	Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-15_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-15_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	19	Tips_L	Timepoint:Tips	Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-19_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-19_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	3	Tips_M	Timepoint:Tips	Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-3_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-3_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	13	Tips_O	Timepoint:Tips	Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-13_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-13_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	38	Tips_P	Timepoint:Tips	Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-38_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-38_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	1	Tips_R	Timepoint:Tips	Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-1_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-1_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	34	Tips_S	Timepoint:Tips	Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-34_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-34_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	36	Tips_T	Timepoint:Tips	Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-36_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-36_NEG.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Tadpoles were anesthetized with 0.05% MS-222 in 1/9x MR and tested for response
CO:COLLECTION_SUMMARY            	to touch prior to tissue collection. For uninjured tips (Tips), a sterilized
CO:COLLECTION_SUMMARY            	scalpel was used to amputate 500µm of the posterior tip. For 0 hours post
CO:COLLECTION_SUMMARY            	amputation (hpa) samples, the posterior third of the tail was amputated followed
CO:COLLECTION_SUMMARY            	by collection of tail tissue 250µm anterior to the initial wound. For 3 and
CO:COLLECTION_SUMMARY            	24hpa, 250µm of tissue, including the regenerating tissue, was collected. 10
CO:COLLECTION_SUMMARY            	replicates of 25 tails (8 replicates for the 24hpa timepoint) were collected.
CO:COLLECTION_SUMMARY            	For each sample, media was removed, and samples were frozen on dry ice within
CO:COLLECTION_SUMMARY            	5-8 minutes from the first amputation.
CO:SAMPLE_TYPE                   	Tails
#TREATMENT
TR:TREATMENT_SUMMARY             	No applicable
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Aqueous metabolites for targeted LC-MS analysis were extracted using a protein
SP:SAMPLEPREP_SUMMARY            	precipitation method similar to the one described elsewhere (Mathon et al.,
SP:SAMPLEPREP_SUMMARY            	2019; Meador et al., 2020). Samples were first homogenized in 200 µL purified
SP:SAMPLEPREP_SUMMARY            	deionized water at 4 ˚C, and then 800 µL of methanol containing 6C13-glucose
SP:SAMPLEPREP_SUMMARY            	and 2C13-glutamate (reference internal standards) was added. Afterwards samples
SP:SAMPLEPREP_SUMMARY            	were vortexed, stored for 30 minutes at -20 ˚C, sonicated in an ice bath for 10
SP:SAMPLEPREP_SUMMARY            	minutes, centrifuged for 15 min at 14,000 rpm and 4 ˚C, and then 600 µL of
SP:SAMPLEPREP_SUMMARY            	supernatant was collected from each sample. Lastly, recovered supernatants were
SP:SAMPLEPREP_SUMMARY            	dried on a SpeedVac and reconstituted in 1.0 mL of LC-matching solvent
SP:SAMPLEPREP_SUMMARY            	containing 2C13-tyrosine and 3C13-lactate (reference internal standards).
SP:SAMPLEPREP_PROTOCOL_FILENAME  	JPatel_LC-MS_Methods.pdf
#CHROMATOGRAPHY
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Waters XBridge BEH Amide XP
CH:CHROMATOGRAPHY_TYPE           	HILIC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	JPatel_LC-MS_Methods.pdf
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 6500+
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	MS data acquisition was performed in multiple-reaction-monitoring (MRM) mode.
MS:MS_COMMENTS                   	LC-MS system was controlled using AB Sciex Analyst 1.6.3 software. Measured MS
MS:MS_COMMENTS                   	peaks were integrated using AB Sciex MultiQuant 3.0.3 software. The LC-MS assay
MS:MS_COMMENTS                   	was targeting 361 metabolites (plus 4 spiked reference internal standards).
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak Intensity
MS_METABOLITE_DATA_START
Samples	0hpa_B	0hpa_G	0hpa_K	0hpa_L	0hpa_M	0hpa_O	0hpa_P	0hpa_R	0hpa_S	0hpa_T	24hpa_K	24hpa_L	24hpa_M	24hpa_O	24hpa_P	24hpa_R	24hpa_S	24hpa_T	3hpa_B	3hpa_G	3hpa_K	3hpa_L	3hpa_M	3hpa_O	3hpa_P	3hpa_R	3hpa_S	3hpa_T	Tips_B	Tips_G	Tips_K	Tips_L	Tips_M	Tips_O	Tips_P	Tips_R	Tips_S	Tips_T
Factors	Timepoint:0hpa	Timepoint:0hpa	Timepoint:0hpa	Timepoint:0hpa	Timepoint:0hpa	Timepoint:0hpa	Timepoint:0hpa	Timepoint:0hpa	Timepoint:0hpa	Timepoint:0hpa	Timepoint:24hpa	Timepoint:24hpa	Timepoint:24hpa	Timepoint:24hpa	Timepoint:24hpa	Timepoint:24hpa	Timepoint:24hpa	Timepoint:24hpa	Timepoint:3hpa	Timepoint:3hpa	Timepoint:3hpa	Timepoint:3hpa	Timepoint:3hpa	Timepoint:3hpa	Timepoint:3hpa	Timepoint:3hpa	Timepoint:3hpa	Timepoint:3hpa	Timepoint:Tips	Timepoint:Tips	Timepoint:Tips	Timepoint:Tips	Timepoint:Tips	Timepoint:Tips	Timepoint:Tips	Timepoint:Tips	Timepoint:Tips	Timepoint:Tips	
10C13-Arginine																																						
10C13-Phenylalanine																																						
10C13-Tyrosine																																						
11C13-Uridine																																						
13C13-Tryptophan																																						
1/3-Methylhistidine																																						
1_7-Dimethylxanthine																																						
1-Methyladenosine	10900.5497	11068.9747	15912.5097	9362.5273	9956.7784	4977.4181	7553.8826	6247.6916	5789.3978	10595.2184	20055.4386	36113.0453	31554.2905	9987.6486	26986.2287	20280.7346	25520.3495	21376.5855	22271.9208	4014.9845	21375.0985	10907.0708	6821.4492	2233.9366	7924.5938	11514.5955	12725.1236	13914.6271	5822.9289	15758.1201	12436.3690	15819.2167	8934.1972	5825.6210	6600.1482	14515.3748	8706.4065	15776.2244
1-Methylguanidine																																						
1-Methylhistamine																																						
1-Methylimidazole Acetate																																						
1-Methylnicotinamide																																						
2_3-Diphosphoglyceric Acid																																						
2-Aminoisobutyric Acid															22718.9910				24789.4523																			
2C13-Choline																																						
2C13-Glutamic acid	85850416.7100	79843169.4300	88216310.7800	136900291.5000	94813074.8700	123997015.1000	81825496.4400	81059076.0000	134764321.1000	89221109.2600	106499202.0000	136231785.4000	83260227.2100	87104929.6000	95970112.4500	93160757.9000	89006347.4600	126181435.6000	144681188.4000	133794735.9000	138092249.5000	107248894.0000	122071859.4000	97305822.9400	79152896.7800	94974747.6400	83966839.7400	105342753.4000	83487477.0800	81717015.8800	92958803.2900	193399198.2000	80779357.9800	97510842.0700	127242055.5000	76938945.0900	97680515.0300	79496371.9400
2C13-Tyrosine	6743919.8580	6962108.5010	6772788.6370	9243349.7690	7351981.0780	7593853.8710	6029552.9390	7524080.6660	10061775.6700	7191666.3780	8690746.3120	8763808.7360	7234985.3910	6945388.8600	6572158.1120	7447190.4050	6642986.2010	7900638.0100	8578728.2340	5627731.1710	10381926.6000	6580035.3470	7245831.5020	7193311.8390	6711077.5170	7426945.8330	6632675.8340	7632757.1730	6250187.8370	7333846.4710	7292874.8490	10639619.5200	6107672.9920	6724301.2480	7746691.0650	5744589.7700	6483570.3670	6694319.0780
2^-Deoxycytidine	34234.7430	51895.0266	46519.7732	40556.2469	50392.1224	48635.4961	26420.3245	39580.9834	28692.6646	25606.9987	52972.6385	77235.5517	61107.8955	44279.7126	68407.7017	70719.3126	54950.6618	50217.9954	64467.0130	35998.1068	51166.6695	55853.3282	48416.1274	4257.8495	31143.6090	36875.4551	22953.9188	35581.4993	22376.6778	37399.5072	20963.9558	30256.1491	25994.9399	19579.5547	17063.7946	22853.4359	23430.0141	21819.2769
2^-Deoxyuridine																																						
3-Aminoisobutyrate																																						
3C13-Glycine																																						
3-Indolebutyric Acid																																						
4-Aminobenzoic Acid																																						
4C13-Alanine																																						
4C13-Serine																																						
4-Guanidinobutanoate																																						
5_6-Dihydrothymine																																						
5_6-Dihydrouracil																																						
5-Aminovaleric Acid																																						
5C13-Aspartic Acid																																						
5C13-Threonine																																						
5-Methylcytidine																																						
5^-Methylthioadenosine	14004.4712	13346.7527	9772.5774	11120.8182	6644.1694	9381.6842	2887.6548	6992.6629	4767.7325	7550.4919	30475.3632	32297.0086	15726.1095	10791.9172	18889.8726	15522.0844	11092.6902	7643.1345	20483.9915	14472.0303	16405.2495	11959.8400	11879.5476		9226.5346	8292.8733	3369.4631	5957.4171	15023.2852	17596.5620	5616.4229	21786.6208	5081.8798	6135.9514	12831.4638	6133.1599	9313.0844	10414.7014
6C13-Asparagine																																						
6C13-Glutamic acid																																						
6C13-Methionine																																						
6C13-Proline																																						
6C13-Valine																																						
6-Methyladenosine																																						
7C13-Glutamine																																						
7C13-iso-Leucine																																						
7C13-Leucine																																						
7-Methylguanine	73369.6812	63818.2219	79187.4440	147136.2139	72879.8326	109191.7051	27767.2426	70609.6436	60725.3006	62872.5886	145549.7290	183857.6318	80073.2386	58723.1040	55519.7315	87741.2767	55880.3889	65335.6336	120798.9244	60596.4260	109101.0479	110783.9718	133734.2715	12161.1885	54631.5546	59494.7755	31032.1159	55245.1706	42792.6260	43470.1687	19460.7057	74686.1276	25887.1315	33298.2590	47735.3416	22086.9460	36740.9200	29038.6580
8C13-Cystine																																						
8C13-Lysine																																						
9C13-Histidine																																						
Acetylcarnitine	19185342.4500	16772931.7700	16786747.6700	24434940.8300	14211055.3600	23786196.3300	7822581.2760	16222155.0600	12081703.6000	15552438.5500	19773331.7800	27408068.4100	12334176.3200	9423093.0560	12157239.6800	14390167.7300	9923391.0240	11105184.1200	23834376.1700	11169398.2700	19872184.3400	14852724.8700	17687753.7300	2620741.1490	10098049.2200	12030333.4700	6689565.4830	12212714.5300	13654915.4200	18535285.5000	13644295.1800	32725421.5100	13534603.0200	13910746.4700	16036535.5400	13779202.7600	16516607.4300	15245141.8400
Acetylcholine	977793.9026	465048.0849	555843.7781	496535.7516	408808.0200	501467.2176	157758.9135	538786.7278	138125.3245	334000.9269	976493.5823	1957951.3560	421542.6086		551604.4810	575000.5962	295224.3278		872182.3747		443255.8577	836745.1225	1185812.4080		370185.9954	502411.2241	201571.0990	246347.5788										
Adenosine	1441412.5770	2501870.5920	1340395.5630	4945902.5230	1518003.1960	618381.6425	553659.7380	2619035.6730	1310869.1110	1423084.0060	4525134.2240	4175387.7260	3310485.1100	956753.1795	1304994.0110	1644414.3390	1441146.9040	567629.5233	1954595.2690	824194.0255	2487037.7760	1321161.5980	1568024.0990	31193.7574	1330404.7510	1025240.1190	556156.9291	961506.1482	1732599.9760	3504945.7970	843746.5497	2528128.8370	977894.9268	734022.6442	2327598.2870	751171.7926	2480184.6720	2283832.6380
Adenosylcobalamin																																						
Agmatine																																						
Alanine	240676.2489	155388.1000	461506.7930	228516.0514	146383.3329	257718.3664	72908.6159	124398.0961	88881.8724	112529.9287	265912.0244	281092.7602	165152.4663	136987.8859	104122.8333	124801.1525	80972.8697	125299.9721	285968.1724	255593.6614	311462.9541	320899.1430	382218.6104	50204.4471	146958.4424	152638.1339	83844.2709	85350.9889	49345.8743	60130.5420	45263.8685	119061.5557	88299.9547	59384.6765	46454.7557	31582.6345	56391.2298	45884.1011
Aminoacetone																																						
Aminolevulinate																																						
Anserine																																						
Arginine	383568.2160	458196.4235	422759.0134	612942.9042	311873.7271	536982.6356	259302.6747	333030.8929	258243.6546	443347.6958	784305.4781	745190.5689	417400.3584	287434.6137	515816.6411	390472.7513	297449.4566	364233.6260	642236.9322	449523.2019	1055058.7130	539513.1156	581159.7849	78261.6809	325281.0322	285825.7333	187677.3006	297450.8452	337152.7708	457252.5518	180718.4917	628425.9013	335785.1899	232017.2166	340269.9490	249901.9110	283621.4675	222219.4808
Argininosuccinate																																						
Asparagine	82902.2914	98054.6216	60466.6089	88644.4500	76985.5243	86286.1964	65259.0132	80399.4681	81881.9796	89581.1204	87370.1742	109966.5351	94939.3850	48431.7631	52577.8291	67184.4716	55905.1444	53398.3595	67909.3325	98403.4656	109278.8754	67954.7997	68131.5247	56206.5626	91412.4664	53516.7173	65007.8670	79583.5362	91103.6785	63137.5536	44016.5387	99577.6774	57956.2294	51059.1033	83062.5191	51022.3753	80623.8410	61917.5981
Aspartic Acid	270094.1881	259541.9645	278710.6404	535759.1112	321313.3087	443108.9458	174256.9683	286529.4333	315965.7741	334311.0068	601292.1941	668514.4897	434596.1277	354078.7926	366625.7873	369002.6318	253006.0880	403053.0551	471020.9063	409463.6643	435042.1783	400887.2152	560693.6777	160221.5287	244485.9102	382036.8959	235383.7579	251000.8461	218438.0036	219624.8777	235010.3743	463383.0928	188507.2355	274994.6037	277497.2751	169668.0251	336922.7845	289732.8895
betaAlanine																																						
Betaine	18121416.0000	16600968.2200	17941736.5600	23153297.4000	16104085.4600	23032001.1400	11026249.6300	15773084.6600	15883165.7800	16400051.8100	22233046.5800	22113046.2500	18907971.5400	15574313.2300	15420104.3700	17746186.0400	15297781.0200	21159526.9100	23838292.7400	21633288.4500	22281762.5700	17283546.6300	20872740.3900	11435921.1200	15423712.9200	17770596.4300	11779485.8400	14545610.5500	15790677.5000	17652011.4000	15925246.2900	20454073.8500	14377704.7100	18922072.1300	19848094.1000	13113614.5500	17602007.2100	14944968.3200
Betaine Aldehyde																																						
Biliverdin																																						
Biopterin																																						
Cadaverine	480091.8954	401673.7643	489404.6926	715106.7648	485905.5947	633946.0731	447660.9400	401732.0659	743936.5145	474588.3747	538883.3461	688011.4719	456321.5296	455771.8095	472341.5848	486115.0973	465613.8623	672008.3957	744769.0878	731219.6090	760358.1423	588156.6211	643542.5350	541624.5995	440448.0961	476662.6755	461946.2459	498571.6467	440059.4801	411352.7816	512520.4549	994780.5160	422863.2245	471865.2345	683033.9218	426654.9300	526697.3607	432702.0989
Caffeine																																						
cAMP																																						
Carnitine	702688.0894	534172.8463	902535.5331	823644.2788	513244.7209	900807.8521	256201.2152	524348.1826	391955.0210	369523.5674	905120.4863	1336053.8300	660791.3669	596025.9527	783894.3281	735458.7813	594970.7985	544342.1079	1064805.3000	745949.5222	884080.7438	1101378.6340	1267970.0710	132733.3437	456670.6797	707439.3907	308800.7792	413813.9256	411672.5972	507768.8070	268930.2983	1024801.9750	360670.1041	447176.6462	379686.9131	389343.5833	412763.9248	401964.6902
Carnosine	66172.0625	44428.8029	174487.6193	89991.3721	64173.6383	105828.4423	26137.2249	38313.2977	39982.2147	52380.8488	87009.4031	103931.9108	49054.7618	35393.3665	33638.9639	46023.2223	27231.9888	41209.4838	89178.1691	56266.7827	83227.5950	88159.8692	152547.3869	5692.6660	30495.0364	42891.6982	18376.7983	22645.4665	14327.1805	15879.1699	21719.2431	60199.7721	18935.1205	18750.7403	19269.5746	21299.1322	25042.1687	16347.6590
CDP																																						
Cholecalciferol	64346.5473	65541.6451	66459.8161	91801.9529	56942.7335	79010.2650	32532.8192	54402.7975	42862.2149	48590.5918	69849.2699	100980.0647	51295.8076	8646.1788	50932.9731	50374.9844	42873.7425	64670.0835	82661.3757	26951.1213	78936.7537	84778.1006	81008.4320	8163.5111	42632.6676	51093.5456	34251.5774	52542.8207	43852.1285	58780.5189	41400.7173	15260.3908	44470.1214	54068.2948	61468.2807	41472.5044	53241.9277	46044.8187
Choline	3319379.6730	4508785.8710	2759921.7960	4457056.1600	2095723.2030	4332051.4240	1524012.1160	2661999.5390	2274322.4570	2482505.4440	4150221.5160	5490948.1310	2761349.7630	2215496.3890	3467643.6660	3055959.4210	2572965.5690	2561250.6460	6876985.4370	3833718.6530	4694118.0270	4435709.2760	4682530.5680	859120.0528	2423287.6670	2600493.4750	1691456.6330	2662436.6170	5093251.1650	7066454.9040	3592076.6740	12665270.0400	4215091.4890	4717414.8750	6686041.1500	4049196.8720	5162136.5480	3872749.1730
Cotinine																																						
Creatine	8048808.8470	4562562.5760	15989329.1200	8158001.5590	4765003.5900	8387318.7080	1667037.3550	4248856.7770	2526633.3530	2651110.4920	7269038.2390	7058674.1580	4339126.3660	3152377.7700	2588550.1620	3183222.6730	1922637.3690	2806066.4620	9691185.3920	8132642.6200	6150076.8920	10081504.0800	13365856.6800	1197245.2430	3740091.8250	4481307.6360	1609412.2180	2344092.6450	604500.4410	901447.3391	350754.5652	1506131.3620	380648.1044	364560.4480	335455.4881	316560.3999	312136.6618	478061.7647
Creatinine																																						
Cyanocobalamin (Vitamin B12)																																						
Cystamine																																						
Cysteine																																						
Cysteinyl-Glycine (Cys-Gly)																																						
Cystine																																						
Cytidine	222053.7408	412713.6100	211402.3841	322992.9129	235766.0717	252470.9093	116218.4768	251281.2426	203984.5254	195068.9856	369326.9284	388418.0423	328118.8738	192655.0001	294065.1485	324530.4579	210616.3265	194795.5957	380409.1058	132320.2630	430236.7499	272818.9848	261720.0602	15301.6586	190691.2816	194685.9374	143456.1180	162416.2770	121013.9870	320235.4770	134768.2319	200203.2193	105157.6303	87539.3647	110958.0528	109894.2997	163272.6355	137386.4326
Cytosine																																						
d3-Creatinine																																						
Deoxycarnitine																																						
Deoxyguanosine																																						
Dimethylarginine (A/SDMA)	1321915.9390	822940.2968	921419.4337	1887672.3600	867669.9767	1830852.8020	410894.6189	847480.5624	757121.1245	800502.2753	1853400.5080	3313846.9190	1133484.5490	785649.2499	1469572.2870	1174650.2630	979862.3194	1099794.1170	2849721.3680	1813936.8010	1878521.0330	1994449.8080	2265080.3170	157086.8678	705510.7820	881120.9117	518119.2701	951326.6411	457802.6292	465888.7453	366902.4628	1327666.9320	363612.5815	407269.6150	569703.3441	330905.6207	475963.0123	362354.8451
Dimethylglycine																																						
DL DOPA	3599912.9920	1818985.3060	1188671.2920	2888790.1400	1649453.5900	3486151.6840	476152.1909	1449452.9080	702638.6010	815742.9762	3009024.9690	2423792.7730	1705453.6180	1163099.8490	858209.5489	1072731.7950	612735.9336	899252.7921	3854379.2670	3439212.8670	1931763.8790	4566516.0260	6399208.5160	353291.5776	1130424.0410	1561480.6390	489272.3598	713446.8334	866407.1104	1019377.1020	548685.0774	2248963.5160	709808.7153	586521.9723	576121.3523	517154.8353	715008.7466	629103.7153
Epinephrine																																						
Ergocalciferol	32079.8360	39439.4800	38945.8603	54287.3354	38474.1907	35669.2980	24137.5854	35281.8210	40768.1337	29056.1830	45315.5020	65699.1743	33129.7531	14212.5539	37958.1300	39471.2982	33341.1613	51256.0730	53418.8320	45587.9163	48630.8400	41966.1287	52157.8257	8597.7042	33328.9918	36788.5411	27472.0612	38299.4953	40938.4380	43998.0645	35177.0666	41474.9687	33104.7389	42404.0942	50226.4394	33139.6755	37775.9719	36781.4412
Ethanolamine																																						
FAD	89419.0902	59400.3354	52041.6676	94613.2206	53728.4096	53109.6618	18550.8842	54001.5086	43905.3902	51672.2612	65950.1589	132545.2008	49741.4950	13036.3479	46243.3863	46924.6159	33554.9625	18654.5962	94811.5496	29047.1046	93467.2781	71455.4550	111517.0130	1320.1696	35803.8733	64443.3831	27426.1776	41637.2012	11114.7491	35811.2829	27711.0224	87610.3907	21613.2287	32056.2173	45599.5028	23719.1764	40539.6034	29722.8828
Folic Acid																																						
Gluconolactone																																						
Glucosamine																																						
Glutamic acid	1273283.2390	1042850.1550	1141581.5540	1674211.1830	938554.5742	1591176.5630	638610.1473	1176927.6670	757698.9715	830855.8734	2267719.7980	2728084.3550	1614606.7890	1281704.5230	1607047.7670	1575646.6600	1104763.4380	1330201.7130	1708246.7470	1306212.6820	1607169.1780	1543705.0910	1737680.9010	283977.4756	1055333.4760	1077730.4160	496179.4469	834588.3106	755589.7127	1063568.6040	636679.1255	1601329.2420	661934.9009	547741.1457	821364.7099	591361.4163	768370.2454	628029.7062
Glutamine	213332.8588	223507.6603	228014.7862	257510.9829	132517.5674	176960.0301	124678.2391	147564.0652	97501.9857	66830.2205	455099.5074	435999.0000	161851.0533	110941.4895	270454.8867	219875.9367	130563.0282	128271.2408	326259.9997	227806.5592	322423.1503	255294.4460	237219.0511	30166.3314	189114.2425	149487.2586	63945.2899	114441.1367	257157.9788	272893.8188	140665.2186	343443.1582	136870.9351	113574.5167	193719.8454	146200.0354	151333.7855	114416.7267
Glutarylcarnitine																																						
Glycerophosphocholine	322184.6069	405276.6088	198763.6913	451574.9153	191871.4433	323110.0602	202294.1213	281681.1153	178816.3727	206752.3281	877397.5491	1004651.8980	640022.1061	608424.3943	575861.6818	583261.7760	439182.9304	417233.1451	902907.8431	466706.0136	450328.7075	733440.1242	450960.1688	82745.5523	428500.6765	300973.8038	236258.1399	229524.4429	330677.0412	440936.0358	317279.6525	880561.1251	346552.2874	399141.3072	505303.5481	635331.6512	428027.4914	336302.2274
Glycine																					33670.9644												21538.0017					
GMP																																						
Guanine	69465.1741	76459.2888	55455.6521	94755.9328	45893.4365	71388.6745	35111.1697	65022.6055	51521.6527	58212.6169	153046.2888	209808.0340	80713.3859	63419.9431	103600.0849	88070.5576	75277.6352	73588.2872	159243.1861	104385.2963	125149.3208	128001.0292	139626.1332	10384.0582	59991.7871	62669.4264	39026.3158	73167.5356	55772.8893	69988.8554	46984.2911	104175.1767	37258.2413	58609.9859	58747.7785	41413.9163	59790.2578	48729.6899
Guanosine	81047.7709	147406.2379	68319.6734	214492.4748	75368.4622	123405.1391	75517.3348	122077.7406	92080.7147	101914.3314	221601.5347	213729.5931	180041.2685	147082.1406	74588.2861	106944.4420	82234.6120	152141.4183	125498.7693	107904.3148	199011.3899	105531.1083	110613.5879	5662.0109	88941.0626	78066.0351	32720.9681	75099.0309	56380.6587	104966.9267	34490.4137	105064.6801	34575.5425	31601.8203	55905.8044	28001.9533	75663.4289	59495.5082
Histamine																																						
Histidine																																						
Homoarginine																																						
Homocitrulline																																						
Homocysteine																																						
Hydroxyproline	169533.3477	117666.7469	285820.2808	196896.6613	103665.0953	177653.9237	44687.2525	116859.2456	69979.8940	70422.9710	212862.6179	240067.2418	132947.4339	86575.1097	96982.5043	110793.2524	64673.5055	87191.8372	294731.0285	217571.2042	161426.4006	220171.0316	304001.5720	29328.7220	97948.3032	109424.1614	45685.1215	82772.1461	42814.3093	50838.0325	24369.0254	79217.5571	25881.0819	23599.3383	36295.5711	24722.0493	37708.3281	34966.1599
Hypotaurine																																						
Imidazoleacetic Acid																																						
Imidazole Propionate																																						
Indole																																						
Inosine	167154.4392	498827.6862	212228.7269	771720.6458	248749.6618	631979.9745	323143.0879	421414.4349	436053.4407	337576.4887	903757.1606	579790.8743	548429.7657	657057.0739	278203.9077	297297.7674	264155.4134	867304.6529	429773.4267	570373.3423	724246.9973	357140.7568	403359.6420	32526.2472	315997.2587	201951.5590	106295.5490	236359.1584	55157.1926	171220.1411	57239.1930	161565.3198	58614.5937	48704.9053	76300.6825	44068.6457	107944.1314	69763.0029
iso-Leucine /allo-isoLeucine	60803.7657	71446.8432	73314.1963	51105.6174	35748.4458	47034.0229	30328.6172	30075.3462	40045.6478	44558.8387	47776.9807	83175.9286	44925.2536	36468.7234	49230.3449	36115.4759	35731.4492	38957.7502	38072.3535	73660.4317	101829.7164	67046.6040	54830.4731	10867.7579	30192.0939	29669.2866	23120.8624	31437.6159	64213.5497	72459.8984	45940.7682	28205.3834	68537.4912	43565.6606	59617.9758	35289.3718	30464.3802	21906.7266
isoValerylcarnitine	80244.8157	76323.3552	99595.4494	88861.6776	49187.0173	80203.2854	59248.8619	69715.2648	40604.2886	45677.3661	159990.7311	229206.2645	116182.6783	87735.1068	141803.5039	121863.4395	82713.8352	84815.2035	126839.8233	109447.0895	90482.4667	94687.8032	82850.8357	23413.6804	70287.1629	71567.8492	31400.3248	38384.2508	23180.7222	37884.5662	47293.6434	102324.6413	44372.1399	54803.0512	49308.2311	55667.1646	62905.0576	44962.4092
L-2-Aminobutyric Acid	57649.7734	18064.8676	67804.4702	81081.9365	33363.2971	97859.8917	23707.3171	26193.3913	46884.7889	18243.8801	43427.1894	78057.4584	27857.1958	38041.5458	38268.3839	10539.4048	12697.3075	15054.3469	138665.6830	164693.8161	37610.0995	76666.5281	123394.4759	18743.4049	38314.7221	15476.6157	10369.7295	13861.7667	100936.5759	17728.1309	8397.4542	144095.4047	24026.1505	119571.8479	197826.3376	18271.0311	122681.2524	14260.7714
Leucine /D-Norleucine	186931.6852	224892.9029	222315.6096	215277.9806	123624.0846	216995.5108	98350.9593	128560.6045	95282.0830	130090.9401	210352.5466	212790.5113	152953.5752	129068.5802	151885.2906	114708.2580	112699.4506	120289.6238	217357.9143	167783.1946	272274.3689	249151.9503	159284.0876	51152.7390	112742.7358	101849.6850	67798.9520	101759.9227	127458.7219	196553.3077	122177.5870	242202.8910	145638.1181	126983.1658	147869.9082	93846.1832	121465.7447	113601.2168
L-Kynurenine																																						
Lysine	645863.3395	582575.6318	532778.4406	551818.5468	322092.1380	727671.3099	224681.0548	305283.3508	300161.0325	252176.6660	668269.7493	771217.3560	418871.0154	283412.4973	456881.5716	338585.1412	265764.5773	339105.6970	968364.0903	606824.1752	847240.5399	559583.1993	557134.1610	91787.0635	387583.0870	340695.5404	237841.0866	314861.9328	351109.9275	359757.7431	219881.3218	448038.5312	261142.7327	253581.1050	326211.5025	236574.0086	236720.1145	195012.5767
Methionine																																						
Methionine Sulfoxide	14190.8078	19406.1968	10224.9760	18951.4425	12260.1049	17113.9503	12080.9750	13885.6560	19737.9366	18631.5230	25036.8007	16798.9434	17486.8229	17362.0154	9250.7080	14359.8619	9362.7579	19133.7769	20436.2333	32431.2782	32638.9722	17452.3134	23226.0636	4915.9509	15052.7848	11102.2196	12797.7196	14769.1847	18117.7743	16660.9703	14136.4307	22045.9554	13262.8342	10907.8952	24784.5618	9818.6074	20553.5244	11622.5376
Methylcobalamin																																						
N2_N2-Dimethylguanosine																																						
N6-Acetyl-Lysine																																						
N6-Trimethyllysine	224155.7034	290568.0753	152901.1309	293573.0464	121004.1146	307580.1049	53993.1562	137333.8546	125205.5789	121046.6158	276887.5614	503917.7593	166490.9836	122567.0789	173797.7670	187452.9856	128886.7055	175817.6287	561570.7148	337524.7698	292408.2152	282438.6494	325182.5533	30528.2709	93599.5553	115836.2078	64223.1217	128596.8905	356419.8330	475458.1248	122343.1946	812472.4543	189670.9573	227539.1644	335312.2542	190513.7855	239979.2298	186182.0930
N-Ac-Arginine	65085.0105	63808.7973	80457.8991	100992.8322	64380.6644	135588.8899	51030.9855	47101.1008	38038.2730	56385.3139	68544.1447	82300.9505	54779.3342	35643.3110	58936.2150	26110.0354	37926.9935	46206.4222	97004.3512	60156.6790	102817.0894	116861.9407	115857.0612	24782.2208	52217.3103	62214.9732	20936.9323	63175.9554	44196.4191	63878.8768	58150.0193	95390.3724	69484.1008	58579.2604	38731.2933	56303.3067	55583.2852	50538.5372
N-Acetylornithine																																						
N-Acetylputrescine																																						
NAD																																						
NADPH																																						
Neopterin																																						
n-Glycylproline																																						
Niacinamide	661033.4028	618245.0290	399410.2686	691174.8228	386404.4433	691798.3322	214667.2672	454260.7546	304744.2641	323665.0363	825141.2601	1083325.6840	610804.1153	537921.5227	491922.7743	546881.1601	423009.6151	460840.4616	912246.0552	689273.8170	555160.7944	587226.1584	750943.6554	73709.0619	359259.5523	401932.1633	209381.2192	316198.6734	246265.2371	452840.3671	191420.1392	599955.6038	200230.7213	238229.6762	277617.9219	195230.5635	280256.8221	255726.3419
Norepinephrine																																						
Normetanephrine																																						
Ornithine	89760.7467	71472.0251	189410.4824	105783.8466	73757.0523	98572.0336	63074.2237	62976.8431	64728.8990	49812.6954	80091.8893	107793.5493	68539.6377	67166.8785	69372.9827	63934.6224	56231.5653	42944.0447	149975.6258	97098.5442	382884.7862	97106.8859	101421.9759	41311.3863	43021.8660	72025.2631	53045.7132	61531.8573	35959.0227	55502.7511	68868.8869	172307.3180	111243.8666	86266.4633	59142.6931	61197.2160	47464.0172	50036.4660
Phenylalanine	489783.2136	647528.6366	423566.0765	506145.9962	284210.2546	533578.2262	167286.5696	259424.9594	241592.5763	237972.8352	303598.6036	290242.8303	232225.7662	203557.8619	208541.3984	186536.4100	163586.7221	149977.4983	614013.2770	472869.9861	594875.8645	465257.0273	438441.4029	67877.4388	203936.4914	212307.4880	132386.8092	190253.2133	203044.4662	300816.6478	160382.6396	375069.5583	197438.4302	198616.0995	244199.8680	183877.2592	194385.0906	182030.8394
Phosphocreatine																																						
Phosphorylcholine																																						
Phosphotyrosine																																						
Pipecolate																																						
Proline	81252.1984	83927.3358	98592.9623	43283.0898	62201.2640	76419.4113	39666.9722	39511.7107	46120.2216	56971.3735	85894.6217	93878.4641	63752.9733	52212.0220	75822.9395	66439.6953	64497.6003	92760.9969	93462.9657	21399.6632	183716.0188	68509.1170	75138.3093	19221.4480	45686.0204	39299.5634	51273.2449	30556.4191	78814.4965	84149.8680	61538.3810	82584.6838	101305.2500	75563.3644	70302.1330	48134.1700	30030.1662	44360.7651
Putrescine	1183088.4450	1088543.9730	1035978.9140	1897479.3190	890245.5343	1441854.8780	431471.8916	987465.1849	867125.5075	859729.9736	1771149.2600	2552882.1580	1135760.2240	657823.1826	1167508.6660	1306179.9500	824962.1081	859383.1386	1894858.5380	891967.8662	1649013.5360	1599642.5250	1982449.2860	99876.5367	740192.0587	956143.2643	486782.4962	881112.2243	801796.6297	979210.5499	652278.4525	2139353.7720	707178.5238	854365.2471	1111162.6540	634745.4139	953748.9466	793948.3675
Pyridoxamine																																						
Pyroglutamic Acid	74587.8127	124594.1237	210932.1054	47090.1590	77765.2986	33083.9973	106592.7378	53279.1583	29047.6623	122826.8072	56924.6311	37263.0834	59257.4964	87614.6395	39583.0390	71142.7008	58391.0375	40075.5323	50468.2377	35933.3636	194441.6976	25805.9133	45283.0083	49928.8535	57141.8499	63475.0466	61076.8920	23326.6703	45541.6675	66863.5255	92225.5436	77498.4165	226330.0908	131328.9392	30248.8459	114748.9363	22248.0317	55283.6120
Retinal																																						
Retinol																																						
Riboflavin																																						
S-Adenosylmethionine (SAM)																																						
SAH																																						
Salicylurate																																						
Sarcosine																																						
Selenomethionine																																						
Se-Methylselenocysteine	8121318.4830	8428450.6380	7741835.7880	10983897.6900	8730390.4080	8982068.8980	6957841.2610	8558479.5440	12253136.0700	8526190.4620	10173608.7500	10590019.4500	8652154.0850	7968447.2910	7663701.1450	8556742.8240	7923458.7010	9372939.2860	10561130.9000	6903507.2800	12351850.6600	7982363.1110	8848266.6940	8520836.2390	8122041.2740	8345901.8250	7705456.8450	9043012.5050	7614315.5800	8302493.9030	8711623.8230	12843679.5600	7008531.4610	7880581.1260	9560619.0560	6769536.6720	7784206.0800	8036664.9280
Serine	153106.6852	268027.9888	377060.7241	269303.7809	185296.8881	182130.9064	186687.4067	147204.0124	126884.6912	261511.1458	293187.5155	259950.1696	157627.2411	186285.5321	177142.4533	163131.0615	147483.8454	147523.5293	332820.8586	208173.7970	1177212.4720	204254.5512	239689.8850	73006.5403	151271.0550	131187.8512	150994.8407	131543.2786	127286.2646	165130.2780	199438.8736	522358.2215	477402.2290	212974.2232	205459.6084	180889.8135	109503.7881	134749.0039
Serotonin																																						
S-Methylcysteine	41607.7321	55039.7342	49135.3249	49898.5328	30118.1576	41531.7079	26683.5800	33886.1310	36761.0616	42908.6989	30490.7310	36013.5926	31690.1572	20568.7440	20264.2981	28331.9909	39499.5727	32006.5959	50295.7820	18761.8912	43663.9793	53476.4246	38956.0547	20721.0033	28495.6410	37105.7322	17329.7527	21033.8660	26324.6872	24722.7283	32194.9351	27147.6837	31110.2271	25535.9739	26232.8662	24780.6531	19790.9852	26079.1393
Spermidine	52159.7506	110535.4105	50039.7245	503858.7302	42157.0097	63985.6800	21723.9386	130675.2625	440857.2754	172359.9332	304178.4857	234751.7609	178584.4928	38954.8522	50076.7059	80023.1965	59632.4166	26934.1024	247478.6173	95965.7835	668376.4873	61184.9215	143524.6929	9981.4711	128567.2923	79489.8451	32326.9512	141774.8869	64599.0077	87064.0298	56150.4660	188767.6914	14325.5811	66761.1767	370752.5497	31531.2910	184282.3635	99543.1512
Spermine																																						
Succinylcarnitine																																						
Taurine																																						
Taurocyamine	120082.0821	120258.0047	110862.9084	179073.7087	133559.7567	145534.8450	94397.8290	115817.1085	195421.6254	123307.2753	155590.9999	164932.2274	150079.4414	134723.2245	114421.8280	164642.5351	112285.7025	172802.0364	165235.2578	125185.2268	190580.2409	135565.3758	141658.4011	126911.1028	126534.7844	117495.6647	129926.5819	148828.8945	119677.5282	129736.7069	147663.3900	186273.4622	115975.2423	126736.5261	153196.3826	107441.4900	145269.8630	133324.4914
Theobromine																																						
Thiamine																																						
Thiamine pyrophosphate																																						
Threonine	55021.0448	94696.8113	131831.8289	101099.3340	54086.3996	77261.9664	59330.3387	56767.3813	39729.3487	92145.6133	109219.7246	111484.5320	55554.4852	57884.5195	75186.8436	53673.0685	49103.4743	68286.7393	128819.0201	86051.9452	298370.8618	92551.2802	90684.2905	19358.6218	49625.2312	51609.7201	44807.8059	50018.7913	50524.2681	71698.1401	61822.0845	188508.4744	107512.7084	88851.2072	62797.3192	66091.7901	43577.0835	46906.9427
Thyroxine																																						
Trigonelline	41785.4911		51242.5299		23777.5762	44606.1889				22358.1330	31133.0453			21212.5532			26144.6043		47368.5372		23701.6026	42488.9082	28861.9024						30654.3828	36079.0392	44321.2638	42903.7396	24751.3824	49250.7265	22703.6787	24487.8423	25930.7351	
Trimethylamine-N-Oxide (TMAO)	24286.5788	32670.5791	27811.1580	40963.5125	27934.1491	40052.4186	15658.0840	25687.4476	46234.4624	25710.2793	33983.0248	58867.5435	28570.4860	21430.7647	32119.7229	30045.5420	27802.6235	27818.7791	52855.3538	21837.4024	39083.3774	37419.7395	42728.2289	18532.5050	21849.7876	28787.8829	17387.6180	28451.8230	31234.6047	23523.2106	24002.2780	52187.3101	24163.2161	31672.7050	19152.7942	21331.0936	29350.9932	33848.5105
Trimethylamine (TMA)																																						
Tryptamine																																						
Tryptophan	204972.4393	213944.4057	153104.5624	178800.6312	110370.3544	199536.1983	36821.0782	83856.9526	69630.8197	95082.5422	99420.6960	101783.9867	58887.3179	50125.6161	47094.7850	56119.7707	44807.6150	30649.2544	269952.0049	156492.8007	166538.0656	172366.4141	186028.5271	17087.1829	66128.4014	85908.3163	37165.0371	54907.6817	66361.8753	99970.3199	57129.0202	90746.3510	72621.6127	56879.4564	61512.3706	43301.1839	48488.0340	53552.9890
Tyramine																																						
Tyrosine	410110.8034	474533.3004	390001.4620	432544.2883	280795.3032	463173.6521	190451.4337	276955.0701	308756.7453	292466.3172	298020.1747	323158.0258	265019.8975	239416.8048	244898.6039	249375.0236	232966.3500	230909.8557	388028.3905	223700.3661	422140.6940	354722.0688	326607.9086	171466.5663	279715.9550	281938.9157	199899.5438	234450.1248	205683.5598	278046.5660	221487.8639	210633.9378	207832.7918	211671.7037	217656.5598	172725.0300	196426.1132	222792.9816
Ubiquinol																																						
UMP	661943.4801	533020.1222	425906.0655	851095.8117	376915.5886	727750.5283	186387.5775	468767.6277	382262.2315	471819.2418	881661.3215	1118766.0120	574110.6382	400262.1326	592472.2715	541612.8559	388650.9492	451906.7733	887812.2117	637643.5092	712132.2873	702675.3117	930456.1903	151944.8180	442073.4143	462356.8769	290025.1632	387545.3386	470023.2952	601489.5545	334004.3704	964254.9102	328926.4992	489982.9528	606833.5733	275369.4977	503517.0295	455798.2329
Uridine	82381.9702	137298.2175	72442.1504	109537.9006	78367.3513	100144.2118	41077.5119	88578.9036	66957.4277	66487.4862	126332.4707	115667.6658	100431.7565	62894.3572	91007.7720	89727.9079	68904.4833	59157.9886	115271.9695	71651.0107	136414.0114	74759.3060	79739.9541	6692.7182	66600.5136	65126.4647	38957.4171	55057.1634	43607.9728	111920.5864	46448.6973	79843.7263	35369.1798	31039.7637	47663.6173	41575.3481	61871.4339	42013.1186
Valine	38256.7789	60316.5327	47872.0140	48750.2897	32240.4334	38189.4948	30464.2097	30572.6925	14426.1746	30308.0222	48580.9974	65725.2282	32922.7350	25033.2859	27643.4956	36741.3176	29830.4352	32762.2605	61889.4697	74354.6312	101846.8202	39591.5287	28437.0082	13808.0079	19815.3702	22287.2836	23442.0931	30498.5959	34119.9094	52295.0464	46537.2963	72552.6313	49535.1653	35172.2150	38762.3053	29940.7110	18819.3772	27098.4086
Vitamin K1
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
10C13-Arginine									
10C13-Phenylalanine									
10C13-Tyrosine									
11C13-Uridine									
13C13-Tryptophan									
1/3-Methylhistidine			C01152						
1,7-Dimethylxanthine			C13747						
1-Methyladenosine			C02494						
1-Methylguanidine			C02294						
1-Methylhistamine			C05127						
1-Methylimidazole Acetate			C05828						
1-Methylnicotinamide			C02918						
2,3-Diphosphoglyceric Acid			C01159						
2-Aminoisobutyric Acid			C03665						
2C13-Choline									
2C13-Glutamic acid									
2C13-Tyrosine									
2'-Deoxycytidine			C00881						
2'-Deoxyuridine			C00526						
3-Aminoisobutyrate			C03284						
3C13-Glycine									
3-Indolebutyric Acid			C11284						
4-Aminobenzoic Acid			C00568						
4C13-Alanine									
4C13-Serine									
4-Guanidinobutanoate			C01035						
5,6-Dihydrothymine			C00906						
5,6-Dihydrouracil			C00429						
5-Aminovaleric Acid			C00431						
5C13-Aspartic Acid									
5C13-Threonine									
5-Methylcytidine			N/A						
5'-Methylthioadenosine			C00170						
6C13-Asparagine									
6C13-Glutamic acid									
6C13-Methionine									
6C13-Proline									
6C13-Valine									
6-Methyladenosine			N/A						
7C13-Glutamine									
7C13-iso-Leucine									
7C13-Leucine									
7-Methylguanine			C02242						
8C13-Cystine									
8C13-Lysine									
9C13-Histidine									
Acetylcarnitine			C02571						
Acetylcholine			C01996						
Adenosine			C00212						
Adenosylcobalamin			C00194						
Agmatine			C00179						
Alanine			C00041						
Aminoacetone			C01888						
Aminolevulinate			C00430						
Anserine			C01262						
Arginine			C00062						
Argininosuccinate			C03406						
Asparagine			C00152						
Aspartic Acid			C00049						
betaAlanine			C00099						
Betaine			C00719						
Betaine Aldehyde			C00576						
Biliverdin			C00500						
Biopterin			C06313						
Cadaverine			C01672						
Caffeine			C07481						
cAMP			C00575						
Carnitine			C00487						
Carnosine			C00386						
CDP			C00112						
Cholecalciferol			C05443						
Choline			C00114						
Cotinine			N/A						
Creatine			C00300						
Creatinine			C00791						
Cyanocobalamin (Vitamin B12)			C02823						
Cystamine			N/A						
Cysteine			C00097						
Cysteinyl-Glycine (Cys-Gly)			C01419						
Cystine			C00491						
Cytidine			C00475						
Cytosine			C00380						
d3-Creatinine									
Deoxycarnitine			C01181						
Deoxyguanosine			C00330						
Dimethylarginine (A/SDMA)			C03626						
Dimethylglycine			C01026						
DL DOPA			C00355						
Epinephrine			C00788						
Ergocalciferol			C05441						
Ethanolamine			C00189						
FAD			C00016						
Folic Acid			C00504						
Gluconolactone			C00198						
Glucosamine			C00329						
Glutamic acid			C00025						
Glutamine			C00064						
Glutarylcarnitine			N/A						
Glycerophosphocholine			C00670						
Glycine			C00037						
GMP			C00144						
Guanine			C00242						
Guanosine			C00387						
Histamine			C00388						
Histidine			C00135						
Homoarginine			C01924						
Homocitrulline			C02427						
Homocysteine			C00155						
Hydroxyproline			C01157						
Hypotaurine			C00519						
Imidazoleacetic Acid			C02835						
Imidazole Propionate			C20522						
Indole			C00463						
Inosine			C00294						
iso-Leucine /allo-isoLeucine			C00407/C21096						
isoValerylcarnitine			C20826						
L-2-Aminobutyric Acid			C02356						
Leucine /D-Norleucine			C00123						
L-Kynurenine			C00328						
Lysine			C00047						
Methionine			C00073						
Methionine Sulfoxide			C02989						
Methylcobalamin			C06453						
N2,N2-Dimethylguanosine			N/A						
N6-Acetyl-Lysine			C02727						
N6-Trimethyllysine			C03793						
N-Ac-Arginine			N/A						
N-Acetylornithine			C00437						
N-Acetylputrescine			C02714						
NAD			C00003						
NADPH			C00005						
Neopterin			C05926						
n-Glycylproline			N/A						
Niacinamide			C00153						
Norepinephrine			C00547						
Normetanephrine			C05589						
Ornithine			C01602						
Phenylalanine			C00079						
Phosphocreatine			C02305						
Phosphorylcholine			C00588						
Phosphotyrosine			C06501						
Pipecolate			C00408						
Proline			C00148						
Putrescine			C00134						
Pyridoxamine			C00534						
Pyroglutamic Acid			C01879						
Retinal			C00376						
Retinol			C19962						
Riboflavin			C00255						
S-Adenosylmethionine (SAM)			C00019						
SAH			C00021						
Salicylurate			C07588						
Sarcosine			C00213						
Selenomethionine			C05335						
Se-Methylselenocysteine			C05689						
Serine			C00065						
Serotonin			C00780						
S-Methylcysteine			C22040						
Spermidine			C00315						
Spermine			C00750						
Succinylcarnitine			N/A						
Taurine			C00245						
Taurocyamine			C01959						
Theobromine			C07480						
Thiamine			C00378						
Thiamine pyrophosphate			C00068						
Threonine			C00188						
Thyroxine			C01829						
Trigonelline			C01004						
Trimethylamine-N-Oxide (TMAO)			C01104						
Trimethylamine (TMA)			C00565						
Tryptamine			C00398						
Tryptophan			C00078						
Tyramine			C00483						
Tyrosine			C00082						
Ubiquinol			C11378						
UMP			C00105						
Uridine			C00299						
Valine			C00183						
Vitamin K1			C02059						
METABOLITES_END
#END