#METABOLOMICS WORKBENCH mlee_20190114_144719_mwtab.txt DATATRACK_ID:1600 STUDY_ID:ST001133 ANALYSIS_ID:AN001858 PROJECT_ID:PR000758
VERSION             	1
CREATED_ON             	February 7, 2019, 6:31 pm
#PROJECT
PR:PROJECT_TITLE                 	Downregulation of CENPF epigenetically remodels prostate cancer cells and alters
PR:PROJECT_TITLE                 	cellular metabolism
PR:PROJECT_SUMMARY               	This study aimed to determine the metabolic profile of CENPF-knockout (CENPFKO)
PR:PROJECT_SUMMARY               	PC cells and identify differentially expressed metabolites (DEMs) that can be
PR:PROJECT_SUMMARY               	used as diagnostic markers.
PR:INSTITUTE                     	Cedars-Sinai Medical Center
PR:DEPARTMENT                    	Departments of Surgery and Biomedical Sciences
PR:LAST_NAME                     	Kim
PR:FIRST_NAME                    	Jayoung
PR:ADDRESS                       	8700 Beverly Blvd., Davis 5071 Los Angeles, CA 90048, USA
PR:EMAIL                         	Jayoung.Kim@cshs.org
PR:PHONE                         	310-423-7168
#STUDY
ST:STUDY_TITLE                   	Downregulation of CENPF epigenetically remodels prostate cancer cells and alters
ST:STUDY_TITLE                   	cellular metabolism
ST:STUDY_SUMMARY                 	This study aimed to determine the metabolic profile of CENPF-knockout (CENPFKO)
ST:STUDY_SUMMARY                 	PC cells and identify differentially expressed metabolites (DEMs) that can be
ST:STUDY_SUMMARY                 	used as diagnostic markers.
ST:INSTITUTE                     	Cedars-Sinai Medical Center
ST:LAST_NAME                     	Kim
ST:FIRST_NAME                    	Jayoung
ST:ADDRESS                       	8700 Beverly Blvd., Davis 5071 Los Angeles, CA 90048, USA
ST:EMAIL                         	Jayoung.Kim@cshs.org
ST:PHONE                         	310-423-7168
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Not applicable
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	PC3_CENPF_KO_004	CENPF:KO	
SUBJECT_SAMPLE_FACTORS           	-	PC3_CENPF_KO_005	CENPF:KO	
SUBJECT_SAMPLE_FACTORS           	-	PC3_CENPF_KO_006	CENPF:KO	
SUBJECT_SAMPLE_FACTORS           	-	PC3_001	CENPF:Control	
SUBJECT_SAMPLE_FACTORS           	-	PC3_002	CENPF:Control	
SUBJECT_SAMPLE_FACTORS           	-	PC3_003	CENPF:Control	
#COLLECTION
CO:COLLECTION_SUMMARY            	Human PC3 cells were obtained from American Type Culture Collection (ATCC,
CO:COLLECTION_SUMMARY            	Manassas, VA, USA).
CO:SAMPLE_TYPE                   	Prostate
#TREATMENT
TR:TREATMENT_SUMMARY             	CENPFKO PC3 cell line was constructed using the CRISPR/Cas9 system by ALSTEM,
TR:TREATMENT_SUMMARY             	LLC (Richmond, CA).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were dissolved in 1 ml -20'C mixture of acetonitrile, isopropanol, and
SP:SAMPLEPREP_SUMMARY            	water (3:3:2 v/v) at a pH of 7. The solution was then vortexed at 4'C for 5 min.
SP:SAMPLEPREP_SUMMARY            	Samples were centrifuged for 2 min at 14,000 rcf and 500 ul were aliquoted. The
SP:SAMPLEPREP_SUMMARY            	aliquots were then evaporated in a Labconco Centrivap Cold Trap to complete
SP:SAMPLEPREP_SUMMARY            	dryness. The methoximation step was performed using a 10 ul solution of 40 mg/ml
SP:SAMPLEPREP_SUMMARY            	O-methylhydroxylamine hydrochloride (CAS: [593-56-6]; Formula: CH5NO.HCl) and
SP:SAMPLEPREP_SUMMARY            	shaken for 90 min at 30C. Then, 90 ul of
SP:SAMPLEPREP_SUMMARY            	N-methyl-N-trimethylsilyltrifluoroacetamide (MSTFA) was added and the solution
SP:SAMPLEPREP_SUMMARY            	was shaken for 30 min at 37'C. After, a 1 ul mixture of fatty acid methyl ester
SP:SAMPLEPREP_SUMMARY            	(FAME) retention time markers were added. The mixture was transferred to amber
SP:SAMPLEPREP_SUMMARY            	crimp autosampler vials.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	An Agilent 6890GC with an Agilent 6890 Split/Splitless Injector was used. The
CH:CHROMATOGRAPHY_SUMMARY        	column used was a Restek RTX-5Sil MS (95% dimethyl/5% diphenyl polysiloxane)
CH:CHROMATOGRAPHY_SUMMARY        	with a 30 m length, 0.25 mm i.d., 0.25 um film thickness, and an additional 10 m
CH:CHROMATOGRAPHY_SUMMARY        	guard column.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Leco Pegasus IV TOF
MS:INSTRUMENT_TYPE               	GC x GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Detection or deconvolution of peaks and compounds was performed using the Leco
MS:MS_COMMENTS                   	ChromaTOF software. Spectra were matched against the FiehnLib Mass Spectral and
MS:MS_COMMENTS                   	Retention Index Library.Post-curation and peak replacements were done using the
MS:MS_COMMENTS                   	in-house developed BinBase software, which was set as follows: validity of
MS:MS_COMMENTS                   	chromatogram (<10 peaks with intensities >107 counts/sec), unbiased retention
MS:MS_COMMENTS                   	index marker detection (MS similarity >800, validity of intensity range for high
MS:MS_COMMENTS                   	m/z marker ions), and retention index calculation by 5th order polynomial
MS:MS_COMMENTS                   	regression.
MS:MS_RESULTS_FILE               	ST001133_AN001858_Results.txt	UNITS:normalized intensity	Has m/z:Yes	Has RT:No	RT units:No RT data
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	normalized intensity
MS_METABOLITE_DATA_START
Samples	PC3_CENPF_KO_004	PC3_CENPF_KO_005	PC3_CENPF_KO_006	PC3_001	PC3_002	PC3_003
Factors	CENPF:KO	CENPF:KO	CENPF:KO	CENPF:Control	CENPF:Control	CENPF:Control
zymosterol	18882.64	18013.47	20625.57	17044.24	14412.7	14579.52
xylulose NIST	2066.48	2390.79	2516.41	2032.65	1753.93	2685.34
xylose	4494.32	6613.46	7482.45	1636.06	2638.52	4875.04
valine	157701.92	119961.15	142154.56	295760.78	325656.83	278648.49
uridine-5'-monophosphate	97732.62	77810.06	90785.98	47466.04	85937.3	43056.58
uridine	2071.41	2172	1943.36	955.47	997.45	1383.81
urea	22966.23	17615.66	18539.69	34317.71	24639.36	26648.17
uracil	4647.35	7998.8	9094.94	10339.74	8404.61	8924.36
UDP-N-acetylglucosamine	175650.56	155794.16	185657.01	138905.89	122711.8	152577.45
UDP-glucuronic acid	19050.49	15973.74	18906.44	64120.79	65083.37	83640.94
tyrosine	1444228.58	935062.32	951907.37	1927244.71	1614401.19	1771575.49
tryptophan	445252.26	199644.86	240281.47	431077.08	378642.69	259623.14
tocopherol alpha-	7855.18	9914.22	11243.6	16589.84	13038.03	7722.94
threonine	389957.96	191018.53	255598.17	596929.79	535648.07	659299.11
threitol	4963.3	4120.23	3745.21	4500.43	3373.64	4021.56
taurine	6625.96	6208.69	6983.15	2507.34	7649.15	6460.07
succinic acid	21326.28	20051.21	24337.89	19528.25	16018.18	19485.29
stearic acid	1175689.23	1089761.53	1346158.06	2019068.99	1497280.6	1326184.37
spermine major	64712.43	16205.46	15481.13	25245.84	3988.78	30170.13
spermidine	163093.72	24811.9	33693.94	50988.69	43162.85	16919.9
sorbitol	27566.19	16703.7	7126.66	44862.34	37510.64	13608.08
sophorose	1149.25	883.12	624.87	1127.9	862.22	312.25
serine	76465.58	45922.26	63732.36	108789.4	81033.43	119947
ribulose-5-phosphate	8643.07	8428.43	8562.76	3442.52	3139.78	3732.11
ribose-5-phosphate	20535.43	19715.06	19798.39	13416.1	10871.29	12420.55
ribose	4771.76	6607.49	7496.4	5431.56	4493.1	557.09
ribitol	17570.49	4752.74	19680.79	36397.02	33563.54	34242.25
pyruvic acid	34255.34	34396.94	38730.74	14502.41	10122.95	8040.15
pyrophosphate	1477029.58	1398648.77	1485793.23	494981.82	574097.18	360511.1
pyridoxal-5-phosphate	5963.46	5668.68	6329.39	2076.27	1280.11	1772.38
putrescine	858071.8	383213.55	426330.14	334206.68	266799.13	362087.21
proline	116168	74531.18	96493.49	201761.85	243991.99	313551.91
p-hydroxylphenyllactic acid	7095.93	6192.78	2326.06	7990.63	7754.9	8047.09
phosphoethanolamine	83881.4	79137.72	99587.92	94181.5	74038.06	74406.32
phosphoenolpyruvate	11972.34	8844.13	7784.42	3863.46	2798.15	1299.55
phosphate	1709611.43	1234865.75	1647361.49	1934052.67	1485427.11	1021395.24
phenylalanine	546443.49	460718.3	465986.72	652969.67	651204.87	812130.33
pentadecanoic acid	23365.11	23058.59	13966.31	17655.86	23383.65	14060.1
pelargonic acid	13342.75	9400.06	12299	16918.47	16592.65	12960.79
pantothenic acid	67871.88	55219.88	58647.73	56708.31	50215.16	53530.28
palmitoleic acid	1796.94	3646.85	4320.25	7021.98	5362.44	8759.81
palmitic acid	236248.79	220739.31	279694.88	439590.07	346608.37	368205.29
oxoproline	2989379.83	2352717.07	2660049.31	2320258.28	2316155.74	2544883.92
orotic acid	1696.23	1559.38	1918.45	3454.69	3279.08	2987.67
ornithine	40694.69	44113.25	41497.29	54228.35	57277.64	59670.17
O-phosphoserine	1537.27	1167.55	1106.22	3631.18	1550.57	2441.49
oleic acid	7922.32	7573.15	8020.61	11818.58	7252.61	15000.81
oleamide NIST	6693.1	4046.64	4182.72	7283.66	5552.57	8622.02
octadecylglycerol	19867.01	15318.36	14467.6	15549.17	15585.03	5632.37
octadecanol	5349.34	2415.65	2339.01	3211.26	2589.71	2652.62
nicotinamide	21843.64	24903.4	24299.02	38022.94	33109.04	44655.49
N-carbamoylaspartate	6974.48	3224.18	6150	8364.9	7363.44	4834.4
N-acetylputrescine	2221.49	2340.07	2491.49	2947.55	2851.02	3069.95
N-acetylglutamate	12096.74	13194.1	14242.36	7264.39	2374.16	5664.09
N-acetylaspartic acid	324521.82	248895.73	402947.99	75590.46	77816.37	140437.43
N-methyl-UMP	2457526.08	2205676.54	2184729.46	1615352.56	1526903.14	2257408.22
myristic acid	14702.3	15802.68	18192.87	36354.42	24911.85	42143.62
myo-inositol	898619.38	4601557.11	1761765.82	2338944.67	4208029.08	3248777.06
methionine sulfoxide	7455.31	5694.53	6819.71	12178.66	11479.32	11679.08
methionine	66579.46	40975.59	41329.86	154576.78	153471.09	181662.15
methanolphosphate	44799.01	38937.85	41891.94	46365.53	39571.63	21660.13
mannose-6-phosphate NIST	1396.08	1097.93	1240.76	1169.48	956.78	1249.98
mannose	4687.83	4224.66	4735.83	3179.82	2427.03	3429.78
maltotriose	281.39	424.65	915.87	584.23	442.29	1633.6
maltose	8637.14	6835.23	19096.79	5385.92	1679.7	5618.49
malic acid	202618.43	192447.63	240075.18	149103.63	137865.72	129450.26
maleimide	5281.22	3524.53	3236.95	4499.42	3672.57	5143.67
lyxitol	36298.12	41048.19	32482.08	38869.87	35775.01	15912.77
lysine	396189.97	313759.32	318091.76	436441.69	366259.46	338029.21
linoleic acid	1800.89	1805.03	1505.86	2994.2	2829.67	1506.72
lignoceric acid	2943.22	3684.64	3034.64	5351.43	7689.82	7127.19
levoglucosan	5326.63	7867.53	5201.24	4377.7	4498.19	4752.12
leucine	132577.39	80542.96	74853.39	186299.92	174067.78	140981.64
lactic acid	315025.7	353872.68	383049.94	125202.75	114589.85	89058.2
lactamide	1300.31	1844.81	400.63	725.22	493.13	355.86
isothreonic acid	29670.19	24761.18	30563.63	22003.14	19095.94	18889.54
isoleucine	236203.37	145702.92	195325.99	322430.69	342823.96	282584.8
isohexonic acid	4181.33	1724.47	3722.29	4310.76	3420.41	3997.77
isocitric acid	9564.24	10934.58	10279.9	16324.09	13495.57	13375.14
inositol-4-monophosphate	49649.75	32671.47	50171.67	19504.92	16896.66	22484.86
inosine 5'-monophosphate	12833.29	10015.66	15232.98	3933.44	3927.78	1047.77
inosine	4195.16	4372.84	4421.9	8734.11	8475.79	11735.58
hydroxylamine	192028.35	226681.47	232338.6	219691.58	227516.27	163642.94
hydroxycarbamate NIST	122596.5	116771.78	119799.9	151897	137955.2	90216.99
histidine	27077.47	9869.47	22079.6	204829.09	176604.62	111913.79
hexuronic acid1	13187.74	10580.54	16244.53	10984.83	5343.12	7577.23
hexose-6-phosphate	119106.29	82638.38	92031.72	33979.95	25448.71	47796.8
hexitol	883567.56	870245.46	896001.28	268765.27	228408.99	284952.93
hexadecylglycerol NIST	52434.02	41851.75	46378.62	50105.24	39760.75	22765.39
heptadecanoic acid	17935.8	15482.45	14764.58	29582.98	2377.21	24570.48
guanine	800.72	669.3	798.27	3240.68	2346.7	2276.94
guanidinosuccinate	5616.91	5345.46	5129.48	3764.05	5045.21	3137.35
glycyl tyrosine	8749.7	5531.44	5649.71	2609.79	2397.54	4005.7
glycine	172511.84	112419.82	120162.66	572878.79	309779.98	369501.87
glycerol-alpha-phosphate	277789.62	314309.28	305176.86	186429.75	169922.41	166275.74
glycerol-3-galactoside	17766.96	13170.23	14350.99	6770.43	7267.86	6229.11
glycerol	274143.42	182096.82	141964.21	338445.42	309602.05	254052.24
glyceric acid	1243.05	1288.88	1524.79	1357.13	1797.65	1204.39
glutamine	367724.32	322375.71	204289.38	1640587.25	1420051.92	2018379.59
glucose-6-phosphate	45634.29	23270.42	23350.26	9720	10576.43	22201.36
glucose-1-phosphate	68812.8	65347.92	72842.25	51503.95	35420.16	48239.9
glucose	59127.11	26261.89	29844.09	36312.83	31795.38	36286.24
gluconic acid lactone	2465.36	2033.76	2461.59	1624.9	1302.48	1606.84
gluconic acid	4456.8	2996.44	3651.53	3174.75	2666.98	5570.91
glucoheptulose	7158.13	7271.82	10066.62	9739.28	686.32	7944.99
galactinol	28899.09	14467.06	28099.05	7243.09	6176.87	6693.02
fumaric acid	132389.8	128799.32	148695.23	109750.95	85140.16	90133.72
fucose 1	41711.64	44857.14	46448.39	16614.18	12878.39	16779.14
fructose-6-phosphate	12663.47	8330.97	7908.99	4963.97	4461.58	9572.64
fructose-1-phosphate	12506.48	10256.33	11030.33	6933.73	5859.64	1416.52
fructose-1,6-bisphosphate	3668.91	5416.07	2667.89	1425.09	2009.14	3219.63
fructose	14933.33	8199.69	9495.57	29983.62	22179.8	21121.87
ethanolamine	23062.99	51148.38	34285.92	105119.67	105559.93	230262.87
erythritol	56450.47	50600.41	50297.24	44730.48	38946.31	45239.34
docosahexaenoic acid	7614.27	7222.09	6878.51	11393.59	9000.44	13636.83
dihydrocholesterol	21957.18	23752.75	24241.22	19695.61	14076.15	17463.11
D-erythro-sphingosine	85982.43	73669.94	80149.3	33396.73	41312.34	49697.06
cytidine-5-monophosphate	12029.6	11772.95	13228.83	5916.39	3309.58	9605.36
cysteine-glycine	293993.64	302242.96	230847.69	229344.64	218445.67	109031.19
cysteine	134999.31	101554.86	125777.49	150191.97	132726.97	164903.83
creatinine	125024.33	118324.2	119246.79	116197.82	89573.27	226071.81
citric acid	361796.41	389105	444666.53	843631.07	697485.13	774784.43
cis-gondoic acid	762.22	643.44	846.11	949.38	753.43	1003.16
cholesterol	4021986.5	4871046.05	5882298.78	4031098.75	5099824.84	3528524.86
capric acid	1655.75	1918.4	2301.14	1982.95	1949.15	1836.81
butyrolactam NIST	4589.1	4636.38	4258.46	6666.97	5548.51	6867.48
beta-hydroxymyristic acid	3495.14	4767.66	4985.97	1499.13	1136.75	1786.26
beta-glycerolphosphate	2547.31	3280.87	3433.28	4100.8	1426.53	5673.01
beta-gentiobiose	4650.31	3839.78	3999.34	9269.66	886.62	1093.37
beta-alanine	84559.69	82794.52	83267.65	152618.17	143338.99	216479.34
benzoic acid	24851.04	22470.84	25674.33	28636.64	26452.26	18385.98
behenic acid	12424.53	10986.3	9512.52	15971.11	12910.93	4097.89
aspartic acid	2546973.04	2383682.97	2603405.74	1347056.91	1367539.88	1943462.78
asparagine	12306.05	14448.17	16224.6	29945.08	27577.82	14332.7
arachidonic acid	47342.37	47402.08	46679.6	71305.05	53867.4	81504.76
arachidic acid	20171.11	17952.8	20826.88	11748.6	20497.04	22122.06
aminomalonate	51921.6	34943.92	38441.73	180433.22	86567.7	124861.69
alpha-ketoglutarate	7832.47	3161.53	9706.85	10243.38	6402.59	3643.89
alpha-aminoadipic acid	8527.55	6092.34	11674.13	15521.78	16233.73	15458.77
alanine	96259.53	88536.79	85740.21	425803.75	499600.56	645919.02
adenosine-5-monophosphate	2104499.12	1741403.88	1660790.64	1245347.3	1053599.28	1089351.39
adenosine	5281.22	4329.08	4597.3	18795.93	11168.19	12107.31
adenine	105572.99	115229.3	125785.46	57063.31	45420.08	52913.71
aconitic acid	2351.81	2866.16	2135.71	3386.74	2836.79	3366.34
5-methoxytryptamine	29271.31	4531.96	7328.97	6944.89	5796.6	5022.74
5'-deoxy-5'-methylthioadenosine	26180.97	20051.21	22151.36	19521.15	15585.03	16204.2
5-aminovaleric acid	504058.5	605742.97	600765.47	104001.92	113441.92	154836.55
4-hydroxybutyric acid	17910.13	18380.44	19529.31	21468.6	19462.99	12731.8
4-aminobutyric acid	180643.47	157174.53	180679.01	290034.06	257466.21	420546.06
3-phosphoglycerate	66783.84	26708.42	23979.11	49960.19	39320.49	26931.67
3-hydroxy-3-methylglutaric acid	4936.64	4595.61	5233.13	1688.8	2240.96	2051.92
3-aminoisobutyric acid	2324.17	2356.98	2355.95	3878.67	3245.53	3140.33
2-monopalmitin	9773.56	35887.7	9412.86	15322.98	11978.55	37712.67
2-monoolein	18774.04	31250.33	27104.44	25841.23	34256.98	49613.79
2-hydroxyglutaric acid	3981.89	3207.28	4143.85	5561.39	5110.28	1574.13
2,5-dihydroxypyrazine NIST	23140.99	16140.81	34915.77	14803.66	22204.2	18296.76
1-monostearin	2747.73	2591.68	2773.53	2964.79	3738.66	3965.06
1-monopalmitin	15585.96	10100.19	6427.05	3223.43	4569.36	18249.18
1-monoolein	9902.9	10397.55	10026.76	15722.61	5589.18	15474.63
1-hexadecanol	4702.64	5089.88	6086.22	7719.81	4024.37	6808.01
1,5-anhydroglucitol	5879.54	5597.07	6123.09	4170.79	2736.12	1242.05
1,3,5-trimethylcyanuric acid	22841.83	30461.68	27398.44	31864.13	25872.7	19805.47
1,2-anhydro-myo-inositol NIST	3620.53	3397.23	3229.97	2579.36	2087.43	1970.63
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID	BB id
zymosterol	1088064	129	92746	C05437	110304
xylulose NIST	553450	173	439205	C00312	31632
xylose	546699	307	135191	C00181	231
valine	313502	144	6287	C00183	3
uridine-5'-monophosphate	980179	169	6030		110201
uridine	856709	224	6029	C00299	4705
urea	336741	189	1176	C00086	104956
uracil	385816	241	1174	C00106	3023
UDP-N-acetylglucosamine	625003	226	445675	C00043	62293
UDP-glucuronic acid	587601	217	17473	C00167	7831
tyrosine	671252	218	6057	C00082	16
tryptophan	780482	202	6305	C00078	14
tocopherol alpha-	1066526	237	638015	C00376	72408
threonine	408777	218	6288	C00188	171298
threitol	467595	217	169019	C16884	770
taurine	556690	326	1123	C00245	411
succinic acid	370608	247	1110	C00042	161
stearic acid	787622	117	5281	C01530	13
spermine major	952638	116	1103	C00750	113524
spermidine	792924	144	1102	C00315	1714
sorbitol	667922	217	5780	C00794	162
sophorose	962064	307	441432	C08250	132242
serine	395020	218	5951	C00065	25
ribulose-5-phosphate	735908	357	439184	C00199	42027
ribose-5-phosphate	731837	315	439167	C00117	42024
ribose	553078	217	5779	C00121	125857
ribitol	575497	217	827	C00474	7362
pyruvic acid	211668	174	1060	C00022	583
pyrophosphate	327517	110	1023	C00013	88181
pyridoxal-5-phosphate	825754	219	1051	C00018	2550
putrescine	588119	174	1045	C00138	21703
proline	364523	142	145742	C00148
p-hydroxylphenyllactic acid	654036	308	9378	C03672	131590
phosphoethanolamine	603912	299	1015	C00346	1723
phosphoenolpyruvate	518184	211	58114173	C00074	1685
phosphate	345365	314	1004	C00009	4
phenylalanine	537804	218	6140	C00079	33
pentadecanoic acid	674647	117	13849	C16537	1680
pelargonic acid	399229	117	8158	C01601	50
pantothenic acid	690887	291	6613	C12276	31356
palmitoleic acid	704511	311	445638	C08362	31379
palmitic acid	713809	313	985	C00249	11
oxoproline	485935	156	7405	C01879	10
orotic acid	586317	254	967	C00295	18492
ornithine	619196	142	88747248	C00077	171971
O-phosphoserine	624355	356	57689797	C01005	131114
oleic acid	781527	339	445639	C00712	1677
oleamide NIST	849710	144	5283387	C19670	20961
octadecylglycerol	928878	205	3681	C13858	104598
octadecanol	755409	327	8221		997
nicotinamide	471602	179	936	C00153	84542
N-carbamoylaspartate	611345	257	93072	C00438	106743
N-acetylputrescine	595523	174	122356	C02714	87301
N-acetylglutamate	604748	216	70914	C00624	62256
N-acetylaspartic acid	548028	158	65065	C01042	4081
N-methyl-UMP	975846	169			106699
myristic acid	634414	285	11005	C06424	127
myo-inositol	730022	305	892	C00137	1741
methionine sulfoxide	637588	128	158980	C02989	1678
methionine	483560	176	6137	C00073	45
methanolphosphate	289520	241	13130		5393
mannose-6-phosphate NIST	822643	387	65127	C00275	87363
mannose	645856	205	18950	C00159	70
maltotriose	1176044	361	439586	C01835	84521
maltose	946601	204	439186	C00208	1979
malic acid	463180	233	525	C00711	1391
maleimide	245118	154	10935	C07272	1743
lyxitol	573587	217	439255	C00532	233
lysine	663483	156	5962	C00047	12
linoleic acid	777414	150	5280450	C01595	165
lignoceric acid	978597	132	11197	C08320	104210
levoglucosan	569637	204	2724705		3169
leucine	345168	158	6106	C00123	84921
lactic acid	217657	191	612	C01432	80
lactamide	265698	232	94220		415
isothreonic acid	489385	292	151152	C00639	1679
isoleucine	359251	158	6306	C00407	15
isohexonic acid	698302	333	604		100866
isocitric acid	617338	245	5318532	C00451	32122
inositol-4-monophosphate	845976	315	440043	C03546	4759
inosine 5'-monophosphate	1016811	169	8582	C00130	31242
inosine	897434	230	6021	C00294	84524
hydroxylamine	253158	146	787	C00192	4211
hydroxycarbamate NIST	325318	278	16639161		130396
histidine	663790	154	6274	C00135	150
hexuronic acid1	667373	160	152867		4554
hexose-6-phosphate	831123	387	208	C02965	62349
hexitol	704741	217	453	C00392	255
hexadecylglycerol NIST	867593	205	72733	C13859	100721
heptadecanoic acid	751309	117	10465		727
guanine	744307	352	764	C00242	2519
guanidinosuccinate	557299	328	439918	C03139	16942
glycyl tyrosine	922071	174	92829		62472
glycine	368707	248	750	C00037	6
glycerol-alpha-phosphate	590747	357	754	C03189	1687
glycerol-3-galactoside	805227	204	16048618	C05401	1693
glycerol	344466	205	753	C00116	30
glyceric acid	377495	189	439194	C00258	48
glutamine	600315	156	5961	C00064	18
glucose-6-phosphate	818275	387	5958	C00092	308
glucose-1-phosphate	594647	217	65533	C00103	3167
glucose	650867	319	64689	C00221	5
gluconic acid lactone	645815	220	7027	C00198	3502
gluconic acid	693148	333	6857417	C00800	7501
glucoheptulose	828606	217	5459879	C02076	3191
galactinol	1017580	204	11727586	C01235	1975
fumaric acid	390016	245	444972	C00122	14755
fucose 1	578299	160	439650	C02095	3009
fructose-6-phosphate	804279	315	440641	C05345	6431
fructose-1-phosphate	803180	387	439394	C01094	87944
fructose-1,6-bisphosphate	939046	315	10267	C05378	110203
fructose	639442	307	439709	C02336	21
ethanolamine	344719	174	700	C00189	3212
erythritol	471922	217	222285	C00503	92
docosahexaenoic acid	902819	91	445580	C06429	87709
dihydrocholesterol	1082070	215	66066	C12978	42937
D-erythro-sphingosine	859500	204	5280335	C00319	126903
cytidine-5-monophosphate	700635	243	6131	C00055	2246
cysteine-glycine	715335	220	439498	C01419	2787
cysteine	500158	220	5862	C00097	65
creatinine	502599	115	588	C00791	31
citric acid	617342	273	311	C00158	288
cis-gondoic acid	851223	367	5282768	C16526	104393
cholesterol	1078536	129	5997	C00187	19
capric acid	452386	229	2969	C01571	50422
butyrolactam NIST	277199	142	12025		2047
beta-hydroxymyristic acid	703225	233			125981
beta-glycerolphosphate	574470	243	2526	C02979	22021
beta-gentiobiose	973116	204	441422	C08240	100955
beta-alanine	435564	248	239	C00099	148
benzoic acid	339067	179	243	C00180	36
behenic acid	920648	117	8215	C08281	46315
aspartic acid	480387	232	5960	C00049	79
asparagine	553078	188	6267	C00152	146
arachidonic acid	834339	91	444899	C00219	6529
arachidic acid	856421	117	10467	C06425	291
aminomalonate	455754	218	100714	C00872	413
alpha-ketoglutarate	507392	198	51	C00026	294
alpha-aminoadipic acid	573295	260	92136	C00956	125502
alanine	243971	116	5950	C00041	34178
adenosine-5-monophosphate	1038688	169	6083	C00020	1726
adenosine	918039	236	60961	C00212	290
adenine	646534	264	190	C00147	1764
aconitic acid	586815	229	643757	C00417	29
5-methoxytryptamine	864466	174	1833	C05659	284
5'-deoxy-5'-methylthioadenosine	967036	236	439176	C00170	21821
5-aminovaleric acid	540425	174	138	C00431	1676
4-hydroxybutyric acid	325027	233	10413	C00989	85123
4-aminobutyric acid	488730	304	119	C00334	1842
3-phosphoglycerate	610734	227	724	C00597	1667
3-hydroxy-3-methylglutaric acid	521554	247	1662	C03761	32000
3-aminoisobutyric acid	452655	248	64956	C05145	12265
2-monopalmitin	890356	129	123409		2080
2-monoolein	941794	129	5319879		84531
2-hydroxyglutaric acid	506306	247	43	C02630	2000
2,5-dihydroxypyrazine NIST	397526	241	23368901		2254
1-monostearin	959214	203	24699	D01947	648
1-monopalmitin	901749	129	14900	C01885	2070
1-monoolein	952623	129	5283468		7508
1-hexadecanol	679596	299	2682	C00823	16713
1,5-anhydroglucitol	633603	217	64960	C07326	209168
1,3,5-trimethylcyanuric acid	416269	171			125664
1,2-anhydro-myo-inositol NIST	651472	318	119054		16557
METABOLITES_END
#END