#METABOLOMICS WORKBENCH kaguilera_20210719_133918 DATATRACK_ID:2757 STUDY_ID:ST001902 ANALYSIS_ID:AN003094 PROJECT_ID:PR001197
VERSION             	1
CREATED_ON             	August 11, 2021, 6:00 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics analysis of AsPC-1 PDAC cells treated with Porcupine inhibitor
PR:PROJECT_TITLE                 	(LGK974)
PR:PROJECT_SUMMARY               	WNT signaling promotes pancreatic ductal adenocarcinoma (PDAC) through diverse
PR:PROJECT_SUMMARY               	effects on proliferation, differentiation, survival, and stemness. A subset of
PR:PROJECT_SUMMARY               	PDAC with inactivating mutations in ring finger protein 43 (RNF43) have growth
PR:PROJECT_SUMMARY               	dependency on autocrine WNT ligand signaling, which renders them susceptible to
PR:PROJECT_SUMMARY               	porcupine inhibitors (PORCNi) that block WNT ligand acylation and secretion. For
PR:PROJECT_SUMMARY               	this study, non-targeted metabolomic analyses were performed to explore the
PR:PROJECT_SUMMARY               	therapeutic response of RNF43-mutant PDAC to the PORCNi LGK974. AsPC-1
PR:PROJECT_SUMMARY               	(RNF43-mutant) PDAC cells were treated with 25 nM LGK974 to explore stable
PR:PROJECT_SUMMARY               	isotope-resolved metabolomics with uniform 1, D-glucose [U13-C6] labeling.
PR:INSTITUTE                     	UCLA
PR:DEPARTMENT                    	Pathology & Laboratory Medicine
PR:LABORATORY                    	Dawson Lab
PR:LAST_NAME                     	David
PR:FIRST_NAME                    	Dawson
PR:ADDRESS                       	10833 Le Conte Avenue, Los Angeles, CA, 90095, USA
PR:EMAIL                         	ddawson@mednet.ucla.edu
PR:PHONE                         	(310) 267-2799
#STUDY
ST:STUDY_TITLE                   	Metabolomics analysis of AsPC-1 PDAC cells treated with Porcupine inhibitor
ST:STUDY_TITLE                   	(LGK974)
ST:STUDY_SUMMARY                 	WNT signaling promotes pancreatic ductal adenocarcinoma (PDAC) through diverse
ST:STUDY_SUMMARY                 	effects on proliferation, differentiation, survival, and stemness. A subset of
ST:STUDY_SUMMARY                 	PDAC with inactivating mutations in ring finger protein 43 (RNF43) have growth
ST:STUDY_SUMMARY                 	dependency on autocrine WNT ligand signaling, which renders them susceptible to
ST:STUDY_SUMMARY                 	porcupine inhibitors (PORCNi) that block WNT ligand acylation and secretion. For
ST:STUDY_SUMMARY                 	this study, non-targeted metabolomic analyses were performed to explore the
ST:STUDY_SUMMARY                 	therapeutic response of RNF43-mutant PDAC to the PORCNi LGK974. AsPC-1
ST:STUDY_SUMMARY                 	(RNF43-mutant) PDAC cells were treated with 25 nM LGK974 to explore stable
ST:STUDY_SUMMARY                 	isotope-resolved metabolomics with uniform 1, D-glucose [U13-C6] labeling.
ST:INSTITUTE                     	University of California, Los Angeles
ST:DEPARTMENT                    	Pathology & Laboratory Medicine
ST:LABORATORY                    	Dawson Lab
ST:LAST_NAME                     	Dawson
ST:FIRST_NAME                    	David
ST:ADDRESS                       	10833 LeConte Avenue
ST:EMAIL                         	ddawson@mednet.ucla.edu
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	6
ST:PHONE                         	310-825-0618
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	-	KA-010	Treatment:Control	RAW_FILE_NAME=KA-010
SUBJECT_SAMPLE_FACTORS           	-	KA-011	Treatment:Control	RAW_FILE_NAME=KA-011
SUBJECT_SAMPLE_FACTORS           	-	KA-012	Treatment:Control	RAW_FILE_NAME=KA-012
SUBJECT_SAMPLE_FACTORS           	-	KA-013	Treatment:25 nM LGK974	RAW_FILE_NAME=KA-013
SUBJECT_SAMPLE_FACTORS           	-	KA-014	Treatment:25 nM LGK974	RAW_FILE_NAME=KA-014
SUBJECT_SAMPLE_FACTORS           	-	KA-016	Treatment:25 nM LGK974	RAW_FILE_NAME=KA-016
#COLLECTION
CO:COLLECTION_SUMMARY            	AsPC-1 PDAC cells were treated with DMSO vehicle control or 25 nM LGK974 (in
CO:COLLECTION_SUMMARY            	triplicate per group). 1 x 10^6 cells were washed with ice-cold 150 mM ammonium
CO:COLLECTION_SUMMARY            	acetate twice before adding 1 mL of ice-cold 80% methanol. After vigorous
CO:COLLECTION_SUMMARY            	vortexing, samples were centrifuged at maximum speed, the aqueous layer was
CO:COLLECTION_SUMMARY            	transferred to a glass vial and the metabolites were dried under vacuum.
CO:COLLECTION_SUMMARY            	Metabolites were resuspended in 50 μL 70% acetonitrile (ACN) and 5 μL of this
CO:COLLECTION_SUMMARY            	solution used for the mass spectrometer-based analysis. The analysis was
CO:COLLECTION_SUMMARY            	performed on a Q Exactive (Thermo Fisher Scientific) in polarity-switching mode
CO:COLLECTION_SUMMARY            	with positive voltage 4.0 kV and negative voltage 4.0 kV. The mass spectrometer
CO:COLLECTION_SUMMARY            	was coupled to an UltiMate 3000RSLC (Thermo Fisher Scientific) UHPLC system.
CO:COLLECTION_SUMMARY            	Mobile phase A was 5 mM ammonium acetate (NH4AcO), pH 9.9, B was acetonitrile
CO:COLLECTION_SUMMARY            	and the separation achieved on a Luna 3 mm NH2 100 A column (150 × 2.0 mm,
CO:COLLECTION_SUMMARY            	Phenomenex). The flow was 200 μL/min, and the gradient ran from 15% A to 95% A
CO:COLLECTION_SUMMARY            	in 18 min, followed by an isocratic step for 9 min and re-equilibration for 7
CO:COLLECTION_SUMMARY            	min. Metabolites were detected and quantified as area under the curve based on
CO:COLLECTION_SUMMARY            	retention time and accurate mass (≤ 3 p.p.m.) using the TraceFinder 3.1
CO:COLLECTION_SUMMARY            	(Thermo Fisher Scientific). Relative amounts of metabolites between various
CO:COLLECTION_SUMMARY            	conditions, as well as percentage of [13C6] glucose labelling, were calculated
CO:COLLECTION_SUMMARY            	and corrected for naturally occurring 13C abundance.
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	AsPC-1 PDAC cells were plated at 500,000 cells per well in 6 well plates in
TR:TREATMENT_SUMMARY             	ultra-low attachment conditions. Cells were pre-treated with 25 nM LGK974 or
TR:TREATMENT_SUMMARY             	DMSO vehicle control for 12 hours, maintained in normal media conditions. Media
TR:TREATMENT_SUMMARY             	was exchanged with [13C6] glucose labeling media and cells were re-treated with
TR:TREATMENT_SUMMARY             	25 nM LGK974 or DMSO vehicle control for 24 hours.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Cells were washed with ice-cold 150 mM ammonium acetate twice before adding 1 mL
SP:SAMPLEPREP_SUMMARY            	of ice-cold 80% methanol. After vigorous vortexing, samples were centrifuged at
SP:SAMPLEPREP_SUMMARY            	maximum speed, the aqueous layer was transferred to a glass vial and the
SP:SAMPLEPREP_SUMMARY            	metabolites were dried under vacuum. Metabolites were resuspended in 50 μL 70%
SP:SAMPLEPREP_SUMMARY            	acetonitrile (ACN) and 5 μL of this solution used for the mass
SP:SAMPLEPREP_SUMMARY            	spectrometer-based analysis. The analysis was performed on a Q Exactive (Thermo
SP:SAMPLEPREP_SUMMARY            	Fisher Scientific) in polarity-switching mode with positive voltage 4.0 kV and
SP:SAMPLEPREP_SUMMARY            	negative voltage 4.0 kV. The mass spectrometer was coupled to an UltiMate
SP:SAMPLEPREP_SUMMARY            	3000RSLC (Thermo Fisher Scientific) UHPLC system. Mobile phase A was 5 mM
SP:SAMPLEPREP_SUMMARY            	ammonium acetate (NH4AcO), pH 9.9, B was acetonitrile and the separation
SP:SAMPLEPREP_SUMMARY            	achieved on a Luna 3 mm NH2 100 A column (150 × 2.0 mm, Phenomenex). The flow
SP:SAMPLEPREP_SUMMARY            	was 200 μL/min, and the gradient ran from 15% A to 95% A in 18 min, followed by
SP:SAMPLEPREP_SUMMARY            	an isocratic step for 9 min and re-equilibration for 7 min. Metabolites were
SP:SAMPLEPREP_SUMMARY            	detected and quantified as area under the curve based on retention time and
SP:SAMPLEPREP_SUMMARY            	accurate mass (≤ 3 p.p.m.) using the TraceFinder 3.1 (Thermo Fisher
SP:SAMPLEPREP_SUMMARY            	Scientific). Relative amounts of metabolites between various conditions, as well
SP:SAMPLEPREP_SUMMARY            	as percentage of [13C6]glucose labeling, were calculated and corrected for
SP:SAMPLEPREP_SUMMARY            	naturally occurring 13C abundance.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Mobile phase A was 5 mM ammonium acetate (NH4AcO), pH 9.9, B was acetonitrile
CH:CHROMATOGRAPHY_SUMMARY        	and the separation achieved on a Luna 3 mm NH2 100 A column (150 × 2.0 mm,
CH:CHROMATOGRAPHY_SUMMARY        	Phenomenex). The flow was 200 μL/min, and the gradient ran from 15% A to 95% A
CH:CHROMATOGRAPHY_SUMMARY        	in 18 min, followed by an isocratic step for 9 min and re-equilibration for 7
CH:CHROMATOGRAPHY_SUMMARY        	min.
CH:CHROMATOGRAPHY_TYPE           	Normal phase
CH:INSTRUMENT_NAME               	Q Exactive
CH:COLUMN_NAME                   	Luna 3 mm NH2 100 A
CH:FLOW_RATE                     	200 uL/min
CH:SOLVENT_A                     	5 mM ammonium acetate (NH4AcO), pH 9.9
CH:SOLVENT_B                     	acetonitrile
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	API
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Metabolites were detected and quantified as area under the curve based on
MS:MS_COMMENTS                   	retention time and accurate mass (≤ 3 p.p.m.) using the TraceFinder 3.1
MS:MS_COMMENTS                   	(Thermo Fisher Scientific). Relative amounts of metabolites between various
MS:MS_COMMENTS                   	conditions, as well as percentage of [13C6] glucose labeling, were calculated
MS:MS_COMMENTS                   	and corrected for naturally occurring 13C abundance.
MS:ION_SPRAY_VOLTAGE             	4000
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	area
MS_METABOLITE_DATA_START
Samples	KA-010	KA-011	KA-012	KA-013	KA-014	KA-016
Factors	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:25 nM LGK974	Treatment:25 nM LGK974	Treatment:25 nM LGK974
2-Oxoadipate M0	1013239	252001	343304	251417	NA	499638
5-Oxoproline M0	35813218	42272952	39952544	33325723	22898313	21104363
5-Oxoproline M1	1803893	1974167	1980506	1493688	862658	336914
5-Oxoproline M2	1866482	1395782	1060355	1298829	764480	688638
5-Oxoproline M3	294302	192962	234472	321295	83587	NA
5-Oxoproline M4	117182	72522	217199	NA	NA	NA
5-Oxoproline M5	244063	173171	111870	NA	NA	NA
Homocysteine M0	NA	NA	NA	2291527	2809009	3229201
Norvaline	106612254	108732552	101727866	68637578	67188297	70908844
Orotidine M5	212225	413212	1110411	NA	NA	NA
Orotidine M8	NA	NA	106023	NA	NA	NA
ATP M7	NA	85074	NA	NA	NA	NA
NADP+	582637	490629	1104297	264219	680522	188945
dCMP M0	793974	454126	372476	947525	726851	915723
dCMP M1	154204	166168	51802	263080	243360	47638
dCMP M2	2038225	1249631	1724134	2120205	1939154	2611274
dTMP M2	12724152	7395052	9832887	11541077	10262635	18478785
dTMP M3	63296	NA	129169	NA	NA	181653
dTMP M4	NA	NA	110680	NA	NA	NA
dU M0	NA	NA	NA	NA	134735	NA
dU M4	194506	127931	NA	NA	NA	NA
Phosphoethanolamine M0	4432640	4475447	4643949	2682846	2246817	2286274
Hexose phosphate M0	2318450	2481249	2992976	2134117	2137913	1521677
Hexose phosphate M5	NA	NA	NA	NA	NA	70319
Hexose phosphate M6	818035	721043	926729	581227	588007	564927
Inositol	1503302723	1495585612	1453787387	986602273	895969554	910389243
Pyruvate M0	NA	NA	NA	79409	76189	NA
Serine Std	142419433	133969796	119602419	131065294	142559986	62083073
Sorbitol M0	NA	9297907	8378440	NA	NA	NA
Sorbitol M6	807884	2238103	2456074	NA	NA	126070
UDP-Glucose M0	524770	301813	442235	375541	777351	391369
UDP-Glucose M10	1113559	634722	841600	104701	169155	123082
UDP-Glucose M11	4613075	4965754	5466200	1565708	1438127	1571333
UDP-Glucose M12	1157270	1035744	1374769	NA	NA	70062
UDP-Glucose M13	873332	1485594	1178068	91102	214063	67022
UDP-Glucose M14	176198	383185	491532	NA	NA	NA
UDP-Glucose M3	350668	77432	NA	84746	171465	NA
UDP-Glucose M4	NA	80068	85689	NA	108800	NA
UDP-Glucose M5	1198595	1546268	1701914	257552	678668	289418
UDP-Glucose M6	3080695	3537438	3018776	1924987	1748000	1531688
UDP-Glucose M7	710404	688469	663500	230666	327835	79963
UDP-Glucose M8	597401	552615	326268	93072	153856	NA
UDP-Glucose M9	NA	70345	NA	NA	NA	NA
GlcNAc-6-phosphate M7	76529	NA	80647	122702	90607	NA
GlcNAc-6-phosphate M8	628390	921549	431028	NA	81703	77125
Glucuronic Acid M3	91631	NA	NA	NA	NA	NA
Glucuronic Acid M4	74729	70822	200182	279283	NA	151096
Glucuronic Acid M5	84227	92793	156602	NA	NA	NA
Glucuronic Acid M6	2884019	3497952	2892652	1059345	1766164	1232383
UDP-GlcNAc M10	NA	279774	234466	NA	NA	NA
UDP-GlcNAc M11	2934459	2719668	2115139	539302	712247	785383
UDP-GlcNAc M12	681825	1015840	1014420	NA	208194	158242
UDP-GlcNAc M13	2765025	3015732	3361682	660594	341643	342594
UDP-GlcNAc M14	930163	886785	607979	NA	NA	NA
UDP-GlcNAc M15	405584	567248	660360	NA	NA	NA
UDP-GlcNAc M7	655896	738290	487947	253174	150338	NA
UDP-GlcNAc M8	1442570	2170909	2154069	590138	621213	197251
UDP-GlcNAc M9	82829	NA	275700	71183	NA	72597
CDP M0	493941	284707	131114	184762	NA	453760
CDP M5	75048	242335	96370	NA	NA	NA
CMP M0	102306	69686	116617	95967	NA	137443
CTP M0	608816	382166	466955	151858	353079	197133
CTP M5	596211	374785	868617	NA	NA	NA
GDP M0	1153586	488848	791746	1462074	1125890	1298388
GDP M4	104340	NA	51108	NA	NA	NA
GDP M5	2294951	1462377	1979439	813699	308539	405681
GMP M0	320851	NA	167567	78588	299348	461912
GMP M5	586015	165065	647132	75438	NA	180173
GTP M0	1402821	600240	1605019	859495	754975	194007
GTP M5	3254720	2504664	3735877	296177	422072	327793
T M0	NA	NA	NA	226981	109921	91903
Thymine M0	1028096	1706908	1836759	2008919	NA	739387
UDP M0	3568784	3109206	3289819	3111821	2616782	2974806
UDP M1	137460	63578	NA	86391	107965	NA
UDP M2	NA	188130	64386	57937	NA	182133
UDP M4	336969	502962	110615	147690	NA	76947
UDP M5	7103914	5616591	5245352	2249850	1532460	2994115
UDP M6	1313948	962022	846893	205255	90494	218229
UDP M7	1336640	1289474	1479007	158210	72854	309463
UDP M8	703719	339729	881109	NA	NA	NA
UTP M0	4319701	3986244	3908425	2586326	2564078	1888015
UTP M1	68920	303158	144948	128794	81109	NA
UTP M2	130073	211370	148777	NA	NA	NA
UTP M4	268309	192027	235909	NA	NA	NA
UTP M5	8045793	6980807	7824869	1890282	2446852	1676692
UTP M6	1281807	1657697	1866970	67942	NA	64851
UTP M7	1903523	1754742	2230728	86161	235688	168800
UTP M8	441513	408847	467276	NA	NA	NA
IMP M0	287117	293236	467413	451074	195018	524831
IMP M5	1488019	1093488	1998824	474596	624215	558038
PRPP M0	182749	61891	353896	NA	NA	NA
PRPP M5	2965837	723347	2797790	298174	81321	65283
UMP M0	610188	158336	533618	366944	81510	629769
UMP M5	1484196	663743	578013	92787	NA	288485
UMP M6	61545	NA	156975	NA	NA	NA
UMP M7	103061	NA	98133	NA	NA	NA
Uracil M0	24835978	25167713	28190424	23863162	NA	26235181
Uracil M1	3256855	3173417	3916929	1665061	2205327	2342171
Uracil M2	3631757	3547352	4247707	650482	337908	1143405
Uracil M3	1403949	1488593	2323616	504089	NA	325268
Xanthine M0	2753219	4250025	5241275	2890744	2328906	3480177
2-HG M0	8527049	11015166	9355027	5715675	6037689	5864289
2-HG M1	NA	142223	179641	NA	NA	NA
2-HG M2	185041	NA	303784	NA	NA	NA
Aconitic acid M0	992605	1237374	1650419	254560	243797	395443
Aconitic acid M1	151763	251674	272100	NA	NA	NA
Aconitic acid M2	278128	260360	485248	NA	NA	NA
Aconitic acid M3	NA	114005	187377	NA	NA	NA
Glutamate Std	106556713	109180879	104787981	96972751	115568444	85956452
Pantothenic acid (Vitamin B5)	30471503	32746515	33908284	20036752	17983242	17026351
Phosphate	934295805	622696115	718504686	938933131	679828372	1444567103
Pyrophosphate	8076785	2920227	6012526	2252637	1458332	3321852
Thiosulfate	358852	896105	500006	499840	327630	293713
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	Formula	m/z	RT	Polarity
2-Oxoadipate M0	C00322	C6H8O5	159.0299	16.2	negative
5-Oxoproline M0	C01879	C5H7NO3	128.0353	9.8	negative
5-Oxoproline M1	C01879	C5H7NO3	129.0387	9.8	negative
5-Oxoproline M2	C01879	C5H7NO3	130.042	9.8	negative
5-Oxoproline M3	C01879	C5H7NO3	131.0454	9.8	negative
5-Oxoproline M4	C01879	C5H7NO3	132.0487	9.8	negative
5-Oxoproline M5	C01879	C5H7NO3	133.0521	9.8	negative
Homocysteine M0	C00155	C4H9NO2S	135.0315	7.9	negative
Norvaline	C01799	C5H11NO2	116.0717	7.1	negative
Orotidine M5	X00006	C10H12N2O8	292.0688	13	negative
Orotidine M8	X00006	C10H12N2O8	295.0789	13	negative
ATP M7	C00002	C10H16N5O13P3	513.0119	23	negative
NADP+	C00006	C21H28N7O17P3	742.0682	18.3	negative
dCMP M0	C00239	C9H14N3O7P	306.0497	17	negative
dCMP M1	C00239	C9H14N3O7P	307.053	17	negative
dCMP M2	C00239	C9H14N3O7P	308.0564	17	negative
dTMP M2	C00364	C10H14N2O8	323.056	16.5	negative
dTMP M3	C00364	C10H14N2O9	324.0594	16.5	negative
dTMP M4	C00364	C10H14N2O10	325.0627	16.5	negative
dU M0	C00526	C9H12N2O5	227.0673	3.9	negative
dU M4	C00526	C9H12N2O5	231.0807	3.9	negative
Phosphoethanolamine M0	C00346	C2H8NO4P	140.0118	14	negative
Hexose phosphate M0	C00085	C6H13O9P	259.0224	16	negative
Hexose phosphate M5	C00085	C6H13O9P	264.0392	16	negative
Hexose phosphate M6	C00085	C6H13O9P	265.0425	16	negative
Inositol	C00137	C6H12O6	179.0561	6.4	negative
Pyruvate M0	C00022	C3H4O3	87.0088	7	negative
Serine Std	C00065	C3H7NO3	108.0424	9.3	negative
Sorbitol M0	C00794	C6H14O6	181.0718	5.5	negative
Sorbitol M6	C00794	C6H14O6	187.0919	5.5	negative
UDP-Glucose M0	C00029	C15H24N2O17P2	565.0477	16.6	negative
UDP-Glucose M10	C00029	C15H24N2O17P12	575.0812	16.6	negative
UDP-Glucose M11	C00029	C15H24N2O17P13	576.0846	16.6	negative
UDP-Glucose M12	C00029	C15H24N2O17P14	577.0879	16.6	negative
UDP-Glucose M13	C00029	C15H24N2O17P15	578.0913	16.6	negative
UDP-Glucose M14	C00029	C15H24N2O17P16	579.0946	16.6	negative
UDP-Glucose M3	C00029	C15H24N2O17P5	568.0578	16.6	negative
UDP-Glucose M4	C00029	C15H24N2O17P6	569.0611	16.6	negative
UDP-Glucose M5	C00029	C15H24N2O17P7	570.0645	16.6	negative
UDP-Glucose M6	C00029	C15H24N2O17P8	571.0678	16.6	negative
UDP-Glucose M7	C00029	C15H24N2O17P9	572.0712	16.6	negative
UDP-Glucose M8	C00029	C15H24N2O17P10	573.0745	16.6	negative
UDP-Glucose M9	C00029	C15H24N2O17P11	574.0779	16.6	negative
GlcNAc-6-phosphate M7	C00357	C8H16NO9P	307.0724	16.2	negative
GlcNAc-6-phosphate M8	C00357	C8H16NO9P	308.0758	15.5	negative
Glucuronic Acid M3	C00191	C6H10O7	196.0454	13	negative
Glucuronic Acid M4	C00191	C6H10O7	197.0488	13	negative
Glucuronic Acid M5	C00191	C6H10O7	198.0521	13	negative
Glucuronic Acid M6	C00191	C6H10O7	199.0555	13	negative
UDP-GlcNAc M10	C00043	C17H27N3O17P2	616.1078	16.3	negative
UDP-GlcNAc M11	C00043	C17H27N3O17P2	617.1111	16.3	negative
UDP-GlcNAc M12	C00043	C17H27N3O17P2	618.1145	16.3	negative
UDP-GlcNAc M13	C00043	C17H27N3O17P2	619.1178	16.3	negative
UDP-GlcNAc M14	C00043	C17H27N3O17P2	620.1212	16.3	negative
UDP-GlcNAc M15	C00043	C17H27N3O17P2	621.1245	16.3	negative
UDP-GlcNAc M7	C00043	C17H27N3O17P2	613.0977	16.3	negative
UDP-GlcNAc M8	C00043	C17H27N3O17P2	614.1011	16.3	negative
UDP-GlcNAc M9	C00043	C17H27N3O17P2	615.1044	16.3	negative
CDP M0	C00112	C9H15N3O11P2	402.0109	19.1	negative
CDP M5	C00112	C9H15N3O11P2	407.0277	19.1	negative
CMP M0	C00055	C9H14N3O8P	322.0446	16.3	negative
CTP M0	C00063	C9H16N3O14P3	481.9772	21.5	negative
CTP M5	C00063	C9H16N3O14P3	486.994	21.5	negative
GDP M0	C00035	C10H15N5O11P2	442.0171	21	negative
GDP M4	C00035	C10H15N5O11P2	446.0305	21	negative
GDP M5	C00035	C10H15N5O11P2	447.0338	21	negative
GMP M0	C00144	C10H14N5O8P	362.0507	17.5	negative
GMP M5	C00144	C10H14N5O8P	367.0675	17.5	negative
GTP M0	C00044	C10H16N5O14P3	521.9834	25	negative
GTP M5	C00044	C10H16N5O14P3	527.0001	25	negative
T M0	C00214	C10H14N2O5	241.083	3.5	negative
Thymine M0	C00178	C5H6N2O2	125.0357	3.2	negative
UDP M0	C00015	C9H14N2O12P2	402.9949	19.5	negative
UDP M1	C00015	C9H14N2O12P2	403.9983	19.5	negative
UDP M2	C00015	C9H14N2O12P2	405.0016	19.5	negative
UDP M4	C00015	C9H14N2O12P2	407.0083	19.5	negative
UDP M5	C00015	C9H14N2O12P2	408.0117	19.5	negative
UDP M6	C00015	C9H14N2O12P2	409.015	19.5	negative
UDP M7	C00015	C9H14N2O12P2	410.0184	19.5	negative
UDP M8	C00015	C9H14N2O12P2	411.0217	19.5	negative
UTP M0	C00075	C9H15N2O15P3	482.9613	22.5	negative
UTP M1	C00075	C9H15N2O15P3	483.9646	22.5	negative
UTP M2	C00075	C9H15N2O15P3	484.968	22.5	negative
UTP M4	C00075	C9H15N2O15P3	486.9747	22.5	negative
UTP M5	C00075	C9H15N2O15P3	487.978	22.5	negative
UTP M6	C00075	C9H15N2O15P3	488.9814	22.5	negative
UTP M7	C00075	C9H15N2O15P3	489.9847	22.5	negative
UTP M8	C00075	C9H15N2O15P3	490.9881	22.5	negative
IMP M0	C00130	C10H13N4O8P	347.0398	18	negative
IMP M5	C00130	C10H13N4O8P	352.0566	18	negative
PRPP M0	C00119	C5H13O14P3	388.9445	24	negative
PRPP M5	C00119	C5H13O14P3	393.9613	24	negative
UMP M0	C00105	C9H13N2O9P	323.0286	16.5	negative
UMP M5	C00105	C9H13N2O9P	328.0453	16.5	negative
UMP M6	C00105	C9H13N2O9P	329.0487	16.5	negative
UMP M7	C00105	C9H13N2O9P	330.052	16.5	negative
Uracil M0	C00106	C4H4N2O2	111.02	3.75	negative
Uracil M1	C00106	C4H4N2O2	112.0234	3.75	negative
Uracil M2	C00106	C4H4N2O2	113.0267	3.75	negative
Uracil M3	C00106	C4H4N2O2	114.0301	3.75	negative
Xanthine M0	C00385	C5H4N4O2	151.0262	11.5	negative
2-HG M0	C02630	C5H8O5	147.0299	15.5	negative
2-HG M1	C02630	C5H8O5	148.0333	15.5	negative
2-HG M2	C02630	C5H8O5	149.0366	15.5	negative
Aconitic acid M0	C00417	C6H6O6	173.0092	19	negative
Aconitic acid M1	C00417	C6H6O6	174.0125	19	negative
Aconitic acid M2	C00417	C6H6O6	175.0159	19	negative
Aconitic acid M3	C00417	C6H6O6	176.0192	19	negative
Glutamate Std	C00025	C5H9NO5	152.0597	13.5	negative
Pantothenic acid (Vitamin B5)	C00864	C9H17NO5	218.1034	10.2	negative
Phosphate	C00009	H3PO4	96.9696	16.8	negative
Pyrophosphate	C00013	H4O7P2	176.936	23	negative
Thiosulfate	C00320	H2S2O3	112.9373	17	negative
METABOLITES_END
#END