#METABOLOMICS WORKBENCH alanyl_20250326_092330 DATATRACK_ID:5788 STUDY_ID:ST003827 ANALYSIS_ID:AN007479 PROJECT_ID:PR002390
VERSION             	1
CREATED_ON             	December 17, 2025, 1:59 pm
#PROJECT
PR:PROJECT_TITLE                 	In vivo CRISPR screen identifies copper metabolism as a vulnerability in acute
PR:PROJECT_TITLE                 	lymphoblastic leukemia
PR:PROJECT_SUMMARY               	The nutrient-sparse cerebrospinal fluid (CSF) poses a significant challenge to
PR:PROJECT_SUMMARY               	spreading cancer cells. Despite this challenge, leukemia often spreads to the
PR:PROJECT_SUMMARY               	CSF and represents a significant clinical complication. To uncover nutritional
PR:PROJECT_SUMMARY               	dependencies of leukemia cells in the CSF that could be targeted
PR:PROJECT_SUMMARY               	therapeutically, we conducted an in vivo targeted CRISPR screen in a xenograft
PR:PROJECT_SUMMARY               	model of leukemia. We found that SLC31A1, the primary cell surface copper
PR:PROJECT_SUMMARY               	importer, is a genetic dependency of leukemia in both the central nervous system
PR:PROJECT_SUMMARY               	as well as in the hematopoietic organs. Perturbation of copper metabolism leads
PR:PROJECT_SUMMARY               	to complex IV deficiency, perturbed nucleotide metabolism and slowed leukemia
PR:PROJECT_SUMMARY               	cell proliferation. Furthermore, nutritional copper depletion reduced cancer
PR:PROJECT_SUMMARY               	progression in cell line based and patient-derived xenograft models of leukemia.
PR:PROJECT_SUMMARY               	Copper thus appears to be an actionable micronutrient in leukemia.
PR:INSTITUTE                     	Boston Children's Hospital
PR:DEPARTMENT                    	Pathology
PR:LABORATORY                    	Naama Kanarek
PR:LAST_NAME                     	Wong
PR:FIRST_NAME                    	Alan
PR:ADDRESS                       	300 Longwood Avenue, Boston, MA, 02115, USA
PR:EMAIL                         	alan.wong@childrens.harvard.edu
PR:PHONE                         	(617) 355-7433
PR:FUNDING_SOURCE                	NCI 1R01CA282477-01A1
#STUDY
ST:STUDY_TITLE                   	Polar metabolite profiling of mouse cerebrospinal fluid (CSF) from control mice
ST:STUDY_TITLE                   	and mice with leukemia in the central nervous system (CNS)
ST:STUDY_SUMMARY                 	To investigate the effects CNS leukemia on the cerebrospinal fluid metabolome,
ST:STUDY_SUMMARY                 	CSF was collected from control, healthy NOD-SCID mice, and compared to CSF
ST:STUDY_SUMMARY                 	collected from terminal mice that received human leukemia cells into the CNS by
ST:STUDY_SUMMARY                 	intracisternal injection. This study revealed amino acid and nucleoside changes
ST:STUDY_SUMMARY                 	in the CSF.
ST:INSTITUTE                     	Boston Childrens Hospital
ST:LAST_NAME                     	Wong
ST:FIRST_NAME                    	Alan
ST:ADDRESS                       	300 Longwood Avenue
ST:EMAIL                         	alan.wong@childrens.harvard.edu
ST:PHONE                         	(617) 355-7433
ST:NUM_GROUPS                    	4
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	NOD-SCID
SU:AGE_OR_AGE_RANGE              	8-12 weeks
SU:GENDER                        	Male and 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           	-	20230304_QE1_HILIC_ICcellsandCSF_AYW901	Sample source:mouse CSF | Cancer:CNS_leukemia	RAW_FILE_NAME(Raw file)=20230304_QE1_HILIC_ICcellsandCSF_AYW901.raw
SUBJECT_SAMPLE_FACTORS           	-	20230304_QE1_HILIC_ICcellsandCSF_AYW902	Sample source:mouse CSF | Cancer:CNS_leukemia	RAW_FILE_NAME(Raw file)=20230304_QE1_HILIC_ICcellsandCSF_AYW902.raw
SUBJECT_SAMPLE_FACTORS           	-	20230304_QE1_HILIC_ICcellsandCSF_AYW903	Sample source:mouse CSF | Cancer:CNS_leukemia	RAW_FILE_NAME(Raw file)=20230304_QE1_HILIC_ICcellsandCSF_AYW903.raw
SUBJECT_SAMPLE_FACTORS           	-	20230304_QE1_HILIC_ICcellsandCSF_AYW904	Sample source:mouse CSF | Cancer:CNS_leukemia	RAW_FILE_NAME(Raw file)=20230304_QE1_HILIC_ICcellsandCSF_AYW904.raw
SUBJECT_SAMPLE_FACTORS           	-	20230304_QE1_HILIC_ICcellsandCSF_AYW905	Sample source:mouse CSF | Cancer:CNS_leukemia	RAW_FILE_NAME(Raw file)=20230304_QE1_HILIC_ICcellsandCSF_AYW905.raw
SUBJECT_SAMPLE_FACTORS           	-	20230304_QE1_HILIC_ICcellsandCSF_AYW906	Sample source:mouse CSF | Cancer:control	RAW_FILE_NAME(Raw file)=20230304_QE1_HILIC_ICcellsandCSF_AYW906.raw
SUBJECT_SAMPLE_FACTORS           	-	20230304_QE1_HILIC_ICcellsandCSF_AYW907	Sample source:mouse CSF | Cancer:control	RAW_FILE_NAME(Raw file)=20230304_QE1_HILIC_ICcellsandCSF_AYW907.raw
SUBJECT_SAMPLE_FACTORS           	-	20230304_QE1_HILIC_ICcellsandCSF_AYW908	Sample source:mouse CSF | Cancer:control	RAW_FILE_NAME(Raw file)=20230304_QE1_HILIC_ICcellsandCSF_AYW908.raw
SUBJECT_SAMPLE_FACTORS           	-	20230304_QE1_HILIC_ICcellsandCSF_AYW909	Sample source:mouse CSF | Cancer:control	RAW_FILE_NAME(Raw file)=20230304_QE1_HILIC_ICcellsandCSF_AYW909.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Mice were anesthetized using ketamine+xylazine injection and anesthesia verified
CO:COLLECTION_SUMMARY            	by toe pinch. Following surgery to open the skin and muscular layers at the
CO:COLLECTION_SUMMARY            	posterior aspect of the skull, the area of the skull overlaying the cisterna
CO:COLLECTION_SUMMARY            	magna was appreciated. Using a glass microcapillary needle, CSF was withdrawn
CO:COLLECTION_SUMMARY            	with gentle suction from the cisterna magna.
CO:SAMPLE_TYPE                   	Cerebrospinal fluid
#TREATMENT
TR:TREATMENT_SUMMARY             	8-12 week old NOD-SCID mice received 50,000 human SEM leukemia cells by
TR:TREATMENT_SUMMARY             	intracisternal injection in 10uL of 0.9% NaCl saline. Mice were monitored until
TR:TREATMENT_SUMMARY             	terminal disease was reached (approx. 4 weeks), and then CSF was collected from
TR:TREATMENT_SUMMARY             	the mice. Healthy, untreated control mice had CSF collected on the same day.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The CSF was spun at 350g in a 4C centrifuge for 5 minutes. If blood was noted at
SP:SAMPLEPREP_SUMMARY            	the bottom of the tube, the sample was discarded. The supernatan CSF was
SP:SAMPLEPREP_SUMMARY            	transferred to a new tube. Then, 10uL of CSF from each animal was transferred to
SP:SAMPLEPREP_SUMMARY            	a new tube. 160uL of 100% LC-MS grade methanol supplemented with
SP:SAMPLEPREP_SUMMARY            	isotopically-labelled amino acid standards [Cambridge Isotope Laboratories,
SP:SAMPLEPREP_SUMMARY            	MSK-A2-1.2], aminopterin, and reduced glutathione standard [Cambridge Isotope
SP:SAMPLEPREP_SUMMARY            	Laboratories, CNLM-6245-10]). with repeated pipetting up and down and vortexing
SP:SAMPLEPREP_SUMMARY            	for 10 seconds. Then, 40uL of LCMS-grade water containing 125 mM Ammonium
SP:SAMPLEPREP_SUMMARY            	Acetate, 10 mM Na-Ascorbate, and 7.9 mg/mL 5,5-dithio-bis-(2-nitrobenzoic acid
SP:SAMPLEPREP_SUMMARY            	(Ellman's reagent) was added, and the sample vortexex for another 10 seconds.
SP:SAMPLEPREP_SUMMARY            	Samples were then centrifuged for 10 minutes at 18,000 g to pellet debris. The
SP:SAMPLEPREP_SUMMARY            	supernatant was transferred to a new tube and dried on ice using a liquid
SP:SAMPLEPREP_SUMMARY            	nitrogen dryer and stored at -80C. The dried metabolites were then resuspended
SP:SAMPLEPREP_SUMMARY            	in 16uL and 2uL was injected.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	2 μL of each sample was injected into a ZIC-pHILIC 150 x 2.1 mm (5 μm particle
CH:CHROMATOGRAPHY_SUMMARY        	size) column (EMD Millipore) operated on a Vanquish™ Flex UHPLC system (Thermo
CH:CHROMATOGRAPHY_SUMMARY        	Fisher Scientific). Chromatographic separation was achieved using the following
CH:CHROMATOGRAPHY_SUMMARY        	conditions: buffer A was acetonitrile; buffer B was 20 mM ammonium carbonate,
CH:CHROMATOGRAPHY_SUMMARY        	0.1% ammonium hydroxide in water; resulting pH is around 9 without pH
CH:CHROMATOGRAPHY_SUMMARY        	adjustment. Gradient conditions used were: 0-20 min: linear gradient from 20% to
CH:CHROMATOGRAPHY_SUMMARY        	80% B; 20-24 min: hold at 80% B; 24-24.1 min: from 80% to 20% B; 24.1-32 min:
CH:CHROMATOGRAPHY_SUMMARY        	hold at 20% B at 0.150 mL/min flow rate. The column oven and autosampler tray
CH:CHROMATOGRAPHY_SUMMARY        	were held at 25 °C and 4 °C, respectively.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	SeQuant ZIC-HILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% acetonitrile
CH:SOLVENT_B                     	100% water; 20mM ammonium carbonate; 0.1% ammonium hydroxide
CH:FLOW_GRADIENT                 	linear gradient from 20 to 80% B; 20–20.5 min: from 80 to 20% B;
CH:FLOW_GRADIENT                 	20.5–28 min: hold at 20% B.
CH:FLOW_RATE                     	0.15 mL/min
CH:COLUMN_TEMPERATURE            	25
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	MS data acquisition was performed using a QExactive benchtop orbitrap mass
MS:MS_COMMENTS                   	spectrometer equipped with an Ion Max source and a HESI II probe (Thermo Fisher
MS:MS_COMMENTS                   	Scientific) and polarity switching was used. Four scans were used: full scans in
MS:MS_COMMENTS                   	both positive and negative ionization mode in a range of m/z = 70–1000, with
MS:MS_COMMENTS                   	the resolution set at 70,000, the AGC target at 1 × 106, and the maximum
MS:MS_COMMENTS                   	injection time (Max IT) at 20 msec from 0-20 minutes. A third scan in the
MS:MS_COMMENTS                   	negative mode was used with range of m/z = 220-700 from 0-20 minutes and the
MS:MS_COMMENTS                   	same resolution, AGC settings with 30ms Max IT. Lastly, a targeted-SIM scan was
MS:MS_COMMENTS                   	added with a resolution of 35k, AGC target 1e5, and max IT 20ms, isolation
MS:MS_COMMENTS                   	window = 1.0 m/z, with an inclusion m/z of 503.0552 (corresponding to
MS:MS_COMMENTS                   	Ellman-derivatized glutathione). Tune file parameters were: spray voltage =
MS:MS_COMMENTS                   	3.5kV, capillary temperature = 320C, S-lens RF = 50, auxillary gas temperature =
MS:MS_COMMENTS                   	350C.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized peak area
MS_METABOLITE_DATA_START
Samples	20230304_QE1_HILIC_ICcellsandCSF_AYW901	20230304_QE1_HILIC_ICcellsandCSF_AYW902	20230304_QE1_HILIC_ICcellsandCSF_AYW903	20230304_QE1_HILIC_ICcellsandCSF_AYW904	20230304_QE1_HILIC_ICcellsandCSF_AYW905	20230304_QE1_HILIC_ICcellsandCSF_AYW906	20230304_QE1_HILIC_ICcellsandCSF_AYW907	20230304_QE1_HILIC_ICcellsandCSF_AYW908	20230304_QE1_HILIC_ICcellsandCSF_AYW909
Factors	Sample source:mouse CSF | Cancer:CNS_leukemia	Sample source:mouse CSF | Cancer:CNS_leukemia	Sample source:mouse CSF | Cancer:CNS_leukemia	Sample source:mouse CSF | Cancer:CNS_leukemia	Sample source:mouse CSF | Cancer:CNS_leukemia	Sample source:mouse CSF | Cancer:control	Sample source:mouse CSF | Cancer:control	Sample source:mouse CSF | Cancer:control	Sample source:mouse CSF | Cancer:control
2-hydroxyglutarate	4703767150	4484919470	3350640554	3351042232	5094708722	4375068270	4787745354	4789797461	5439860027
2-oxobutyric_acid	260021900	259135509.1	192905725.3	204936847.6	268787538.8	182494691.4	167684084.8	226849349.2	244298464.1
3-methyl.2.oxopentanoic_acid	84963552.67	61855028.56	109249515.1	57378572.29	117110989.5	64225209.07	76431236.37	97624134.56	105097419.5
3-phosphoglycerate	8715895.933	10122599.77	6013230.465	9087866.522	7186523.678	14866066.61	14209396.72	13790020.92	10760589.64
acetoacetate	260021900	262195519.9	165227471.1	204936847.6	268787538.8	182494691.4	181458798.6	216741251.6	244298464.1
adenosine	8673939.258	14013514.97	4324356.067	15403264.82	8030465.339	24027315.81	354287516	20240767.05	6021779.353
alanine	1016327182	934320312.1	743597565.9	995841255.5	972688178.9	788480768.6	658938116.6	903983337.3	881633994.7
allantoin	14492568.86	10771316.15	8722187.451	10526901.88	9875897.169	4959248.207	3512018.9	9491145.196	4644782.893
alpha.keto.isovalerate	58381499.69	47573733.61	61104568	38804136.81	56540364.29	62178916.93	73049940.92	104729984.1	120208803.1
Alpha.Lipoic.Acid	7721480.723	7876573.745	5391707.047	6188638.576	7539121.262	5151418.618	5050387.643	6197630.947	7482147.208
AMP	1895175.288	3751204.877	1039804.485	3738885.488	1981770.11	1715676.014	770308.7952	1637287.135	138730.7925
arginine	1107859576	1044822727	1179570198	1108476378	1148661224	2785577825	2856758057	3500279759	3719186098
argininosuccinate	16240917.2	14004899.46	9318471.848	14426255.25	15513115.74	25106415.7	31471287.03	38907534.91	36688550.22
ascorbate	5434742890	5084904036	3766797375	4425248614	5773512489	4620235330	4317187170	6187947719	6305964318
asparagine	15904723.29	16224277.9	16421803.31	17190343.24	16225134.18	15180399.72	10952828.99	12551293.61	11734751.94
aspartate	4604552.661	5883531.325	14782674.57	11601876.35	4600328.168	7897498.477	8407349.235	12258432.36	2953787.238
asymmetric.dimethylarginine	242261680.3	183198585.6	223132218.5	216089943.1	182946992.5	66821778.3	50195558.22	68352786.78	69096825.19
betaine	1562180627	1833577217	4305831265	2696127841	1477009006	1198292401	1199106467	1083773455	1115113058
cis.aconitate	274350136.3	233803997.3	199359849.9	202064351.6	282120949.7	155453802.7	247776422.1	222577910.8	245035747.1
citrate	1853990634	1839817368	1523666815	1537848197	2424683711	1160629841	1729154733	1747620640	1792220448
citrulline	364158693.6	302800013.3	492126255.9	334041776	281764793.4	378680082.7	287636659.7	458792023.2	453033407.1
creatine	34361524961	29566719916	23482777008	34997972328	31768645686	23679024648	20645753628	28215673423	26745963268
creatinine	778266192.5	826641048.4	538577183.2	804974003.2	788980186	904314323.9	658336692.2	797405888.8	762633703.2
Cys_Ell	11181619.96	9022355.511	18873915.54	13316777.86	7971116.342	13682676.51	15612144.43	16009801.97	14201674.12
cystine	751138.0222	2256018.338	34889392.2	10708138.45	2536925.609	2365288.553	1603691.282	2049103.56	4095553.657
cytidine	18006650.74	15222489.49	21391876.45	13702085.17	15522699.98	37889618.69	73401671.22	31305450.35	44398628.1
cytosine	19206203.55	13237554.18	25399162.62	10701889.92	14718200.92	44771904.42	107696487.2	33535376.2	46723490.39
dTMP	66376576.68	67580589.08	41759885.56	65805984.16	68628109.43	76993169.96	52323329.63	70473655.86	59495377.34
formyl_methionine	7209394.245	8093955.311	7496490.094	9096960.273	8798904.775	2675302.915	5506060.082	5036036.907	5578106.044
fumarate	25429998.45	28062617.25	26143112.82	31185297.01	32626957.93	22405381.39	32938404.3	45513583.54	37777887.8
Glucose.6.phosphate	8251814.669	10285856.72	5601936.764	7801887.529	8395197.476	6316969.526	4354649.712	6362500.393	6006011.455
glutamate	30083374.6	54533294.17	48422701.58	25714183.48	24998022.27	29225672.37	17908665.73	10972828.06	5835841.703
glutamine	10752842158	9780166988	7026911282	7572150453	12538694820	14409232887	13148011135	16227261622	17281070782
glycerate	21194353881	21206311943	13246182459	18124738699	21477087223	14092856690	14889370142	19583476486	20351130041
Glycerol.3.Phosphate	11807529.16	10721175.63	7169391.408	8613889.399	10833658.07	11056265.33	9673031.296	11166283.6	10944591.59
Glycerophosphocholine	656795494.7	1120595963	492736933.6	707472521.8	616160062.1	1657789924	491036290	590420021.9	517399003.7
glycine	41532208.97	33314511.65	30978728.86	35407078.52	37581577.66	29406743.51	25919206.19	30598831.39	31142705.73
GSH_Ellmans	31528245.08	34886133.67	27268748.44	36480342.5	32779025.63	24606108.73	31186242.83	35275493.51	38152156.47
GSSG	1101334.072	1610919.732	2307500.368	2024845.839	753516.4911	4385693.168	59790.82039	61191.31251	NA
guanidinoacetate	39313047.97	33531477.44	53559974.63	44224817.01	23541883.37	11677456.75	11513525.68	16040288.79	16287015.02
guanine	271812.7268	365731.6258	2000200.261	575313.5491	82219.54448	7584854.767	19753437.82	5336962.135	9815945.89
histidine	1032117548	967564973.3	936854600	707785668.1	1022538981	2070013689	1686110510	1959817389	2294850515
homocitrulline	44475761.79	41928603.19	37709687.73	33317650.98	54024197.68	31640967.47	24142904.13	36704704.06	30562455.46
indolelactate	9141474.185	7807306.455	3968810.275	871548.3679	4309980.157	6001391.479	4348217.565	6374894.196	7832433.259
isoleucine	91961608.01	63737549.2	222786810.3	136376905	113929172.6	299632902.2	243838379.9	294085285.7	316563966
lactic_acid	31916083357	28354468965	20348487326	24021999718	27073137270	7491128813	15940263901	10471752777	11941460552
lysine	300532723	281534264.9	396051022.4	274331907	324372906.8	564844006.2	436252064	517278524.2	523690351
malate	441251946.8	387968727.8	287949130	432006451.5	376208291.6	379303939.9	481479792.6	412429626.4	413472896.8
Methionine.sulfoxide	40491495.7	49115627.1	50558018.55	33586750.25	41443749.79	140067057.4	67430498	136699894.1	136716433.1
methionine	247063662.4	281538423.7	315569378.1	294350533.1	248594192.5	693055962.4	643950695.5	840530813.6	949566217.6
N.acetylaspartate	10935847.44	11316320.02	5775295.414	8435805.351	13065510.92	10144462.18	4680451.926	7258144.15	11158079.49
N.acetylglutamate	87924751.11	66782759.5	48735550.11	56722948.86	74838088.89	47270351.89	36048544.06	58103884.08	55526614.14
N.acetylphenylalanine	3271296.589	5243935.703	3747150.386	4413962.733	6525733.372	3455691.72	3992342.26	4568857.007	4176212.636
niacinamide	1959952318	2237805499	1287473757	1509595340	2760257535	2602990020	859594447	2924002315	1807519194
O.phosphoethanolamine	35986357.36	42329381.08	26396751.84	32233675.48	32773812.82	26010333.92	19975733.42	23529048.12	23623088.23
ornithine	7493246.18	8123385.962	15647379.43	15330272.85	9079239.754	10276259.58	12050166.4	9053061.942	9447951.151
orotate	83066240.84	79778306.57	53938224.27	66828816.59	81575696.42	66658466.19	54194224.86	72744792.15	73305553.19
phosphocholine	785762299.8	827966437.1	641661459.4	667603427.1	836562406.8	1577771573	510252194.7	612667834.2	625307730.6
phosphocreatine	352715314.1	394126276.8	272051422.1	273088912.7	507321972.2	314222857	250150036.5	290202956.9	287027175.1
phosphoenolpyruvate	13032779.58	13012111.81	9355234.936	10916380.76	10593016.23	18207826.13	23350164.76	19679613.51	22951943.97
Pipecolate	51233738.97	39459478.94	110781029.1	54317528.03	49628120.16	24131770.49	22388834.93	37595154.22	40187542.41
proline	950819384.6	1056813514	1678658965	343782847.3	900640021.3	343339355.2	134750849.7	306591168.6	324365514.8
propionylcarnitine	53396308.06	32703194.08	88489370.86	40618441.73	38255631.83	60745960.43	19262424.2	24864433.44	25272646.4
pseudouridine	68916055.62	64336231.38	47810806.32	51584990.01	65066597.49	39085459.15	28302763.65	27986885.3	25761219.84
Pyridoxal	155450866.2	146896708.1	96810954.58	113338881.5	140210776.3	94198686.51	87546745.59	119964457	129732897.6
Pyridoxine	60712006.59	87273643.92	72670334.63	85449157.95	89925722.45	67854352.45	52695033.25	98040042.35	71007934.34
sarcosine	1023152116	985851601.9	769573958.5	1014811764	1031028417	835998706	661696780.8	937353085.1	933742423.4
serine	212548991.1	200634014.8	154111712.7	179626626	239229972.1	275062798.7	239897655.1	256224485.9	273293459.7
sorbitol	73564406.37	84623211.7	47199079.3	57587331.2	79520720.12	64790913.54	51927615.45	66331848.8	70225175.29
succinate	172450894.7	102411031.9	97673915.34	126338828.9	179206304.2	77257136.37	185326193.2	200980709	160411460
taurine	330114743.6	283679281.5	296584954.2	321700208.1	316038444.5	267950729.2	202822434.7	259385668.7	251694660
thymidine	42461477.97	36924592.55	30465730.26	40985319.58	47515787.99	10662910.19	6937295.554	5570469.466	4925704.058
THYMINE	75860485.44	66209725.99	52581378.84	72316119.25	86185406.9	24220339.78	19581251.87	17819791.01	17249559.08
tryptophan	65259330.76	80837238.45	121149581.4	68773185.65	63061978.03	215705236.4	149799405.6	127507472.7	138268599.1
tyrosine	93424420.4	88487243.54	145450578.3	45977697.17	74142198.75	175401592.5	103488629.7	291222121.2	328238111.1
uric.acid	68354879.45	69724488.85	61991269.37	72890478.21	79724434.77	33930296.36	27928812.07	19703802.5	27924499.14
UTP	NA	NA	NA	14193369.39	193103.3094	438509.9847	8030136.161	NA	NA
xanthine	4333905.43	5328269.886	4123813.984	7019477.88	4042196.058	6384272.941	13613499.57	6144130.6	7478621.372
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
2-hydroxyglutarate
2-oxobutyric_acid
3-methyl.2.oxopentanoic_acid
3-phosphoglycerate
acetoacetate
adenosine
alanine
allantoin
alpha.keto.isovalerate
Alpha.Lipoic.Acid
AMP
arginine
argininosuccinate
ascorbate
asparagine
aspartate
asymmetric.dimethylarginine
betaine
cis.aconitate
citrate
citrulline
creatine
creatinine
Cys_Ell
cystine
cytidine
cytosine
dTMP
formyl_methionine
fumarate
Glucose.6.phosphate
glutamate
glutamine
glycerate
Glycerol.3.Phosphate
Glycerophosphocholine
glycine
GSH_Ellmans
GSSG
guanidinoacetate
guanine
histidine
homocitrulline
indolelactate
isoleucine
lactic_acid
lysine
malate
Methionine.sulfoxide
methionine
N.acetylaspartate
N.acetylglutamate
N.acetylphenylalanine
niacinamide
O.phosphoethanolamine
ornithine
orotate
phosphocholine
phosphocreatine
phosphoenolpyruvate
Pipecolate
proline
propionylcarnitine
pseudouridine
Pyridoxal
Pyridoxine
sarcosine
serine
sorbitol
succinate
taurine
thymidine
THYMINE
tryptophan
tyrosine
uric.acid
UTP
xanthine
METABOLITES_END
#END