#METABOLOMICS WORKBENCH taq5016_20210125_132221 DATATRACK_ID:2420 STUDY_ID:ST001714 ANALYSIS_ID:AN002790 PROJECT_ID:PR001098
VERSION             	1
CREATED_ON             	February 27, 2021, 7:18 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic Profiling of Atovaquone and Atovaquone-Like Resistant Lines
PR:PROJECT_SUMMARY               	Here we interrogated the in vitro metabolic effects of 4 drugs using ultra-high
PR:PROJECT_SUMMARY               	performance liquid chromatography mass-spectrometry (UHPLC-MS). The resulting
PR:PROJECT_SUMMARY               	metabolic fingerprints provide information on the parasite biochemical pathways
PR:PROJECT_SUMMARY               	affected by pharmacologic intervention. We interrogate the metabolic effects of
PR:PROJECT_SUMMARY               	3 different parasite strains resistant to the drugs also tested. The metabolic
PR:PROJECT_SUMMARY               	effects were compared to their parent strain. The metabolic fingerprints
PR:PROJECT_SUMMARY               	provided show that certain biochemical pathways are affected by the change that
PR:PROJECT_SUMMARY               	arises due to resistance.
PR:INSTITUTE                     	Pennsylvania State University
PR:DEPARTMENT                    	Department of Biochemistry and Molecular Biology
PR:LAST_NAME                     	Llinas
PR:FIRST_NAME                    	Manuel
PR:ADDRESS                       	W122 Millennium Science Complex, Pollock Road, University Park, PA 16802
PR:EMAIL                         	manuel@psu.edu
PR:PHONE                         	814-867-3527
#STUDY
ST:STUDY_TITLE                   	Metabolomic Profiling of Atovaquone and Atovaquone-like Resistance Lines
ST:STUDY_SUMMARY                 	Here we interrogated the in vitro metabolic effects of 4 drugs using ultra-high
ST:STUDY_SUMMARY                 	performance liquid chromatography mass-spectrometry (UHPLC-MS). The resulting
ST:STUDY_SUMMARY                 	metabolic fingerprints provide information on the parasite biochemical pathways
ST:STUDY_SUMMARY                 	affected by pharmacologic intervention. We interrogate the metabolic effects of
ST:STUDY_SUMMARY                 	3 different parasite strains resistant to the drugs also tested. The metabolic
ST:STUDY_SUMMARY                 	effects were compared to their parent strain. The metabolic fingerprints
ST:STUDY_SUMMARY                 	provided show that certain biochemical pathways are affected by the change that
ST:STUDY_SUMMARY                 	arises due to resistance.
ST:INSTITUTE                     	Pennsylvania State University
ST:DEPARTMENT                    	Department of Biochemistry and Molecular Biology
ST:LAST_NAME                     	Llinas
ST:FIRST_NAME                    	Manuel
ST:ADDRESS                       	W122 Millennium Science Complex, Pollock Road, University Park, PA 16802
ST:EMAIL                         	manuel@psu.edu
ST:PHONE                         	814-867-3527
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Plasmodium falciparum
SU:TAXONOMY_ID                   	5833
#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           	-	ATQ1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ATQ1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ATQ2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ATQ2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ATQ3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ATQ3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RYL-552-1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=RYL-552-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RYL-552-2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=RYL-552-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RYL-552-3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=RYL-552-3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CK-2-68-1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=CK-2-68-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CK-2-68-2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=CK-2-68-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CK-2-68-3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=CK-2-68-3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ND1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ND2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ND3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Pool1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Pool2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Pool3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank-3.mzXML
SUBJECT_SAMPLE_FACTORS           	106-1-1	106-1-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=106_1.mzXML
SUBJECT_SAMPLE_FACTORS           	106-1-2	106-1-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=106_2.mzXML
SUBJECT_SAMPLE_FACTORS           	106-1-3	106-1-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=106_3.mzXML
SUBJECT_SAMPLE_FACTORS           	6A-1	6A-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6A-1.mzXML
SUBJECT_SAMPLE_FACTORS           	6A-2	6A-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6A-2.mzXML
SUBJECT_SAMPLE_FACTORS           	6A-3	6A-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6A-3.mzXML
SUBJECT_SAMPLE_FACTORS           	6AC-1	6AC-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AC-1.mzXML
SUBJECT_SAMPLE_FACTORS           	6AC-2	6AC-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AC-2.mzXML
SUBJECT_SAMPLE_FACTORS           	6AC-3	6AC-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AC-3.mzXML
SUBJECT_SAMPLE_FACTORS           	6AR-1	6AR-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AR-1.mzXML
SUBJECT_SAMPLE_FACTORS           	6AR-2	6AR-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AR-2.mzXML
SUBJECT_SAMPLE_FACTORS           	6AR-3	6AR-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AR-3.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were pelleted and the media aspirated prior to extraction
CO:SAMPLE_TYPE                   	Parasite
#TREATMENT
TR:TREATMENT_SUMMARY             	Purified iRBCs were treated with 10XIC50 drug for 2.5 hours. No treatment for
TR:TREATMENT_SUMMARY             	the Resistance Strains purified.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	90% Methanol/10% water at 50:1 solvent/cell pellet followed by vortexing and
SP:SAMPLEPREP_SUMMARY            	clarification via centrifugation
SP:PROCESSING_METHOD             	Lysis
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_CLEANUP               	Clarification via centrifugation followed by nitrogen drying
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_SPIKING                	Internal Standard 13C4, 15N1-Aspartate used for sample preparation normalizer
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	See Wenyun Lu et al Anal. Chem. 2010
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Exactive Orbitrap Plus
CH:COLUMN_NAME                   	Phenomenex Synergi Hydro RP (2.5 micron x 100 A, 100x2mm)
CH:INTERNAL_STANDARD             	13C4, 15N1-Aspartate
CH:PRECONDITIONING               	Water Blanks
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:DATA_FORMAT                   	.mzXML
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	El-Maven analysis
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	ND1	ND2	ND3	RYL-552-1	RYL-552-2	RYL-552-3	Pool1	Pool2	Pool3	Blank1	Blank2	Blank3
Factors	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph
aspartate (standard)	23328074	25769820	23620792	23613734	25421984	25609022	25079954	24559044	22669266	26069786	25600592	23291514
chlorpropamide	54052484	60642168	55984560	56515384	60593912	59268980	60947668	57840920	52109320	61485268	57633748	52244220
Phenol Red	12893594	15351283	13046162	12294738	13450818	12856901	13479906	12108462	10953543	72629.98	6595.5	13818.36
pyruvate	2827449.5	4920633.5	4083287.25	2112753.5	2538391.75	2358813.25	2750756.25	2589718	2508861.5	115265.3	59025.54	55456.92
alanine/sarcosine	1381523.62	1939797.38	1725811.5	1392216	1453180.12	1420563.38	953746.5	735293	735968.25	16552.95	11711.55	9249.42
lactate	71716512	181775280	166498128	86750168	104002000	99520776	84820424	80218648	76575744	3364264.25	2935714	1525376.12
4-aminobutyrate	54683716	59654444	55873948	56231064	57811200	56889540	44554784	43034596	39919972	10679.03	11158.58	21290.77
3-hydroxybutyric acid	2258256.75	2492581.75	2371035	2402552	2475159.5	2392041.25	1787951.62	1762374.88	1675413.38	5633.71	6287.11	12531.77
serine	3806977	5208951.5	4391814	4440816	4772798.5	4533961	4546999.5	4211482.5	3836837.5	181287.23	77165.47	48462.55
proline	7118876	9346719	8283149	8185056	7762365.5	8252151	8185555.5	7248776.5	6811111.5	41082.93	54549.99	43351.46
fumarate	1552711	2163284.25	1877842.25	952569.69	1125636.62	1115788.38	1081232.5	952675.69	952474.88	25703.64	6374.99	7712.51
maleic acid	4718973	4488806	4559284.5	11942922	14021629	13415719	7756396.5	7522937.5	7301800.5	33463.45	13503.41	14223.77
Acetyl-glycine	389479.5	638018.44	522909.88	378566.78	453840.47	396750.5	542400.31	459773.12	398710.03	20570.75	18068.74	15681.04
indole	318665.59	537827.88	430558.66	297673.94	339302.09	308469.66	428355.81	385856.12	320121.69	11044.07	0	10159.93
valine	33210504	43945052	39675800	35161912	38698652	37129800	34679580	31437176	29063182	126008.42	80890.13	68225.79
succinate/Methylmalonic acid	12356857	15611042	14048594	10465928	11483016	11223942	9609061	9545302	9363303	1647946	1589894.62	929698.88
threonine/homoserine	3333925.5	3880637.5	3204865.75	3781820.5	3372016.25	3639576.25	3531350.75	3073678.75	3140321.5	128348.78	39599.2	33356.06
nicotinate	325584.75	412155.47	389490.81	358623.84	373812.34	343626.56	381899.81	373571.03	374426.56	3338.07	12202.44	7210.15
taurine	495877.16	646469.5	552964.25	494503.31	593492.38	524661.19	621834.75	507338.84	555966.88	31927.27	44862.02	57899.73
Pyroglutamic acid	22347578	28801844	23680276	19330060	18888324	19722330	23940136	21332224	20674322	10606645	805818	478846.5
DL-Pipecolic Acid	10604959	16115316	13569941	10091814	11921628	11582092	8689149	8078964.5	7235417	17109.87	17156.3	14072.23
N-Acetyl-L-alanine	1160611.38	1933849.25	1532477.38	1070180.5	1191330.88	1152261.38	1326476	1191258.75	1058034.62	26570.12	14366.01	27699.75
isoleucine	64153104	79476000	70679656	67379824	68647080	69460520	80369192	72119576	65807128	297971.16	56337.34	98098.52
leucine	97491968	130275912	112781432	102267624	105201184	104830072	116184864	104387520	94918736	415739.56	57481.05	91658.92
asparagine	7094119.5	11016929	9703642	8465085	9706120	9274560	8191663.5	8143081.5	6990684.5	291540.84	75486.97	109059.08
Aspartate	132916920	146718080	127763264	92204520	102148968	95137272	95948704	92976528	86630200	273840.16	128276.61	170494.47
malate	29142118	41076568	32194214	9687017	14091934	13950457	8837807	10080970	12884799	7152	27247.84	45816.26
hypoxanthine	21673132	30815408	22464834	27560288	28124676	28277248	33800712	31111690	28503166	19774.38	8428.8	27745.85
a-ketoglutarate	5657979	7522112	6277309.5	3471550.5	4311304	4259288	3847485.25	3592587.5	3347751.75	14056.55	20675.04	20502.43
glutamine	36083448	50763764	42219688	41575440	44453852	43054904	43295972	41361872	36658520	193325.91	18592.23	89817.17
lysine	2166146.5	2633680.25	2471012	2793636.25	3536520.5	3726069.25	2735606.5	2045972.75	2074237.75	298470.72	44912.53	216014.06
glutamate	881957184	1029489280	912822912	907788352	993086464	954972608	769875776	716451648	640021248	211488.09	276190.41	409922.25
2-Hydroxy-2-methylbutanedioic acid	1288760	1485953.5	1269241.75	1062273.25	1254938.5	1174218.75	1155186.62	1165570.25	1193305.25	25000.82	38894.59	41602.36
methionine	5476813	7828846	6353357.5	6372038	6467551.5	6534651	7240266	6670656	5987658	10559.46	1128.73	2516.92
guanine	939717.75	1310867.62	1040714.06	1789562.75	1786865.38	1767723.12	1486793	1374247.88	1206265.25	10210.83	14442.82	17828.51
histidine	1995518.25	2669375	2323207.5	1969217.5	2120723.25	1946028.12	1828292.12	1652463.75	1566669.88	25583.18	6483.52	7777.36
orotate	956808.56	1095479.5	1113787	413205.06	433845.25	474366.78	854364.62	803000.94	745373.44	9774.73	14786.77	6683.63
dihydroorotate	2113920.75	2219017.5	1926659.38	20841898	20330436	18484480	11883052	9869722	8995977	58652.15	45867.49	27205.17
phenylalanine	36995236	49651048	42028280	38533356	39193076	38785280	43312516	37853948	34429276	179052.8	69562.11	70251.75
phosphoenolpyruvate	23376886	25160292	13175500	13814120	22991090	19352782	16728371	20305986	21462826	0	11411.88	13252.73
pyridoxine	842107.38	1235478.12	906432.56	923561.88	976998.5	1004545.69	1219071.5	1099128.5	1015239.25	20966.85	24690.45	13676.46
dihydroxy-acetone-phosphate	1375029.88	1511747.12	1278449.75	1282242.75	1488326.88	1468813	1357274.25	1462360.5	1447659.12	0	1136.96	954.21
sn-glycerol-3-phosphate	21228818	38397692	31720432	12324092	30440816	29975328	15731667	15368526	13718105	2679.31	4862.28	11494.09
N-acetyl-L-ornithine	891154.56	1094383.5	891979	914689.81	980925.88	862518.25	646604.62	660576.62	599930.12	0	0	0
arginine	848152.19	1125770.38	1013372.69	1078661.5	1212171	1145962.25	1655503.75	989690.19	904361.38	4380785	146927.33	233468.33
acetyl-aspartate	484744.84	575581.06	655707.94	534217.12	502331.75	581535.62	617015.25	552847	500822.38	11429.19	12055.99	14613.73
N-carbamoyl-L-aspartate	83797648	93367056	82484592	333918080	370529824	352916224	219295328	195360848	182576432	0	24699.31	9934.94
Pyrophosphate	816590.31	848731.25	442287.47	458466.31	814881.25	669398.12	599278.56	682877.88	724444.62	592.57	0	0
glucono-lactone	814456.25	1071338.62	888800.12	855900.25	935056.5	896320.62	1117844.25	951297	771412.19	11791.33	4917.03	0
Hexose	10887419	9166679	10244791	9115934	14595986	14974790	16629035	16527500	14770989	334763.03	107842.69	112965.43
tyrosine	33848128	42094952	36175916	34339696	36542312	35692068	38862976	36150292	32804904	191225.16	55995.89	83237.3
4-Pyridoxic acid	446041.31	448922.03	416817.69	134428.03	132562.62	139031.61	290418.06	273690.34	284019.59	23585.7	13952.8	20826.38
3-phosphoglycerate	3411718.25	4126603.75	2970743.5	2573275.25	3422400	3058217	1965795.5	2611769.25	2771626.5	0	53183.77	51902.84
Acetyllysine	991268.44	1555715.75	1328951.75	1252646.88	1460124.25	1331680.88	853569	743544.31	667984.25	1183.4	1163.3	784.47
N-acetyl-glutamate	3196336.25	3822091.5	3401595.25	3157324	3464187.75	3233496.5	3324796	2890093.75	2688172.25	5899.65	5812.24	5523.55
D-gluconate	6171897	6137330.5	4943546	5782058	5693294	5652530	6479690.5	6726677	5939616.5	1022.65	1958.44	1004.51
tryptophan	2656596.5	3657490	3323113.75	2872570.75	3136178	3034561.5	3228508.5	3003205	2802356.5	1432.48	0	0
pantothenate	405955.81	470729.19	455120.47	407313.44	416532.5	402709.44	499046.88	451130.81	459629.59	24559.22	24525.15	40271.97
Ser-Asp (SD)	2458501.5	2543304	1246197.12	2163464	2386841.75	2058172.75	1780479.62	1674462.38	1583323.5	0	0	0
ribulose-5-phosphate	588456.56	707318.56	650441	431212.88	564668.31	531706.88	275732.94	443600.44	460241.34	0	0	1366.07
Ribose-5-phosphate	4821592.5	9902092	8395076	4702507	7948487	7670988.5	4586441	4580281	4565551	0	2316.92	1774.56
ribose-phosphate	2889793	4157812.25	3290058.5	2088360.25	3171412	3012216.5	2085042.25	2151703.5	2005991.38	0	0	0
Pro-Asp (PD)	60267668	63239152	55396276	55891916	62923760	55615776	43608216	41518332	38311820	0	0	3140.73
Val-Asp (VD)	1085043.38	2128317.25	1834252.62	1232049.75	1481588.25	1318835.88	839530.75	862065.5	832609.81	0	0	0
thymidine	116698.1	177020.61	166826.11	106748.82	101265.71	113306.38	120528.27	123748.62	113972.16	37236.03	40928.3	48860.77
cytidine	55938396	62938320	60833936	70180176	76311968	78736816	73905432	70630096	64337916	0	49862.59	104352.29
biotin	21590.39	26988.74	21529.41	24819.35	26716.39	20949.29	32488.16	37869.6	26093.7	4884.49	10664.17	4005.65
Pro-Glu (PE)	6715680.5	7181020	6453111	6074227	6433999	5638356.5	5131441	4935506	4439440	0	0	0
Leu-Asp (LD)	641494	731993.56	631067.88	583518.75	672181.12	611209.12	630207.44	535199.62	492002.81	0	0	0
hexose-phosphate	26332398	33250884	28302558	25134680	30228356	28587434	20716356	22426820	21144682	11039.47	14728.8	17882.31
thiamine	1704756.75	1817049.25	1713432.38	1674412.25	1843764.38	1737922.88	1185182.25	1165698.5	1188106.5	0	1703.9	1939.62
2_3-Diphosphoglyceric acid	227910560	255486544	131340192	136433760	236132480	197626720	168803152	203049248	209669664	0	162310.23	162395.53
inosine	775822.31	846454.62	707640.5	745174.88	823082	768917.94	862589.25	820510.5	754980.75	13610.5	8233.89	11208.19
6-phospho-D-gluconate	6739982	8849365	5677553	5246547.5	7577754	7185915	4443064	5972002.5	5920560	678408.81	591275.19	495610.38
xanthosine	62903.38	81105.88	80864.5	43418.11	55826.1	49401.86	41787.95	40060.58	58097.96	0	0	0
D-sedoheptulose-1/7-phosphate	3212871.25	4939905.5	3994990.25	2788879	3728171.25	4029531.5	2993634.25	2999696	2811623.75	34387.23	60419.97	64281.97
L-arginino-succinate	376842.81	409313.38	381596.41	304115.66	344780.62	335288.16	256059.56	308687.59	287946.88	0	0	0
S-methyl-5'-thioadenosine	128473.64	139334.64	113005.05	100772.06	121765.72	112131.66	155239.47	126134.57	134858.69	0	2007.02	1072.02
4-phosphopantothenate	16591460	19454636	16831556	11347982	13390088	12617563	10415320	10505293	9665725	0	4552.17	2476.98
N-acetyl-glucosamine-1/6-phosphate	401704.22	484713.22	408399.62	616563.69	698849.75	639217.56	414479.81	387624.47	322065.56	2033.56	1853.56	1668.01
dCMP	380919.41	426647.41	434388.41	209813.23	282999.91	278944.09	274656.47	295482.03	288009.25	3010.17	0	2657.56
glutathione	96269376	144513824	64554656	95621024	114210704	78362192	89808400	68950768	56444928	6282.73	49949.7	124624.51
Octulose 8/1P	266497.84	543749.31	377371.28	310335.38	362785.41	263614.28	248614.5	271249.5	238610.03	0	0	0
dTMP	97984.48	87880.84	98728.07	44799.52	66488.73	77833.59	159471.22	174298.91	158901.59	1045.61	4121.25	1219.15
CMP	831387.06	852401.75	799207.94	544511.88	684990.25	682488.62	888970.44	1010694.44	1016964.62	0	0	1185.07
UMP	7014374.5	7933479	6712095.5	2931474.25	3632593.5	3436737	7373976	7395305	7152065.5	0	4774.86	12987.87
cyclic-AMP	96053.38	117343.45	94119.72	83288.52	94897.17	83519.8	100324.3	91844.85	69638.7	3925.13	9006.8	7286.69
dAMP	38438.94	43225.34	41228.84	60825.39	74520.86	60483.46	86374.62	95533.24	98846.52	14196.82	11018.66	11858.98
Asp-Leu-Ser (DLS)	1382203.25	1605466	1261084.5	990850.88	1167660.25	999708.38	1018621.44	834200.62	789709.44	1046.91	0	0
Ser-Asp-Leu (SDL)	379845.69	440345.38	387871.22	303553.56	346226.28	298535.47	237818.5	216407.09	204320.36	0	0	0
fructose-1-6-bisphosphate	12542662	15825980	10476451	9259968	12484164	11805649	8580111	11626820	11278588	1052.21	11379.14	34976.62
dGMP/AMP	3892944.75	4121588	3782932.75	3533585.75	4478137.5	4263992	4942892	5454840.5	5294599.5	33940.57	16667.75	6965.26
IMP	8524796	10126861	8491257	8500184	10521094	9843319	8456233	9460705	8798820	251063.56	197242.66	163620.81
GMP	1885234.88	2176233.5	1685683.88	2472831.75	3065399.75	2402869.75	2663831.25	3277430.75	3115710.5	2149.82	2875.25	5648.06
xanthosine-5-phosphate	549843.44	636337.38	491241.94	362892	459049.69	531357.88	349080.34	430264.25	395960.59	1494.75	1221.1	1060.21
orotidine-5'-phosphate	199814.78	274519.28	187870.03	60678.24	108926.88	96956.13	79360.36	93209.57	80647.07	0	0	0
Sedoheptulose bisphosphate	1464632.38	1698045.5	1233141.25	1124417.62	1489908.38	1415347.5	953086.81	1286613	1292271.25	25802.02	24879.71	22650.19
Pro-Glu-Glu (PEE)	1495132	1714834.88	1455585.38	1160575.12	1318941.75	1116676.88	1241959.25	1249768.25	1144885.25	11682.71	3714.7	13826.31
riboflavin	123378.9	135686.55	122151.63	117339.91	129924.64	122873.49	166435.3	139478.58	120230.56	33205.72	40067.94	30635.69
Asp-Leu-His (DLH)	6984204.5	7263613	6505636	4793024.5	5362392	4502303	3984737.5	3962257	3770145.5	0	0	0
S-adenosyl-L-homocysteine	2649496.25	3239300.5	3165275.5	2645130	2998650	2974610.25	2976110.5	2495053.5	2299455.25	0	806.56	0
Octulose Bisphosphate	713448.25	836847.12	600597.88	470903.47	701513.31	600373.19	317381.41	457164.75	459780.38	37973.02	31205.29	25978
dGDP/ADP	8099213.75	9496965.75	6484949.25	5804511.5	8867115.5	7852380.75	5558986.5	8159494	8560912.25	72949.78	68127.43	78119.97
folate	729657.44	1091448.62	745752.88	640933.56	863056.12	770742.75	801261.12	758081.94	630058.25	0	2706.18	0
CDP-ethanolamine	16739731	16398715	14885907	14251627	15312924	15982512	26939590	25224546	24583516	0	0	1132.23
Pro-Val-Asn-Phe (PVNF)	1710557.5	2024483.25	1731634.5	1250197.75	1480664.62	1271348.62	1087386.88	948192.25	903183.81	0	0	0
His-Val-Asp-Asp (HVDD)	702521.56	811603.31	597225.62	406767.69	545175.5	417223.06	302322.97	371909.75	373926.62	0	0	0
CDP-choline	2174546.25	2231383.25	2270198	1787022	1842918.88	1841878.88	2312410	2380545.5	2377126	0	0	0
Pro-Glu-Glu-Lys (PEEK)	716511.31	692621.81	602885.75	432666.03	503192.66	413904.34	392092.22	413712.47	396643.22	0	928.57	0
dGTP/ATP	131112.64	223791.06	114841.66	107246.7	189684.34	146400.14	314951.38	161955.56	106495.69	0	0	1383.18
UDP-D-glucose	18467226	21507478	17185360	16106855	19998460	20127674	20407548	18741100	17705770	1604.47	0	0
UDP-D-glucuronate	974795.62	1154029.62	793782.5	815114.38	1060976.62	925005.81	1092399.38	984038.75	942128.62	0	0	1066.77
ADP-D-glucose	768015.44	914717.62	654224.62	672559.31	855411.75	769069.94	847362.81	793064.62	754286.88	2210.41	1330.87	0
UDP-N-acetyl-glucosamine	9927259	11274948	9538518	6558145.5	7954943.5	7952603	9119916	8350296.5	8023678	6251.43	4403.56	1418.54
glutathione disulfide	110723224	111737072	114044720	98009136	110951232	104758008	82326416	89218104	85406136	0	24665.24	43221.39
NAD+	43448280	41775624	40654808	40294448	42907496	41553076	38586676	40819188	41826100	0	0	2849.66
NADH	162481.86	563622.25	230807.03	286736.12	425095.53	283280.94	400690.44	298359.16	213740.16	0	0	0
NADP+	17701234	18918856	14699158	14565042	17388328	16117008	15157810	17279072	16911736	0	27495	30550.47
NADPH	1152784	3345635	1176875.12	1366880.88	2097169.25	1365580.62	1492988.5	1383658.25	1160424.38	0	2267.03	8037.77
FAD	533930.12	560250.38	440353.47	462540.78	595094.88	519825.34	538673.5	513265.09	471000.47	0	1236.63	0
acetyl-CoA	90913.58	68113.68	86288.21	49289.25	138577.42	49975.11	174862.64	49481.23	155748.11	0	0	659
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	compoundId	quantitated m/z	Retention times
aspartate (standard)	C00049	137.040558	4.131
chlorpropamide	C06907	275.028412	17.207
Phenol Red	Phenol Red	353.048615	17.051
pyruvate	C00022	87.008545	8.831
alanine/sarcosine	C00213	88.04184	1.23
lactate	C00186|C00256|C01432	89.02417	7.387
4-aminobutyrate	C00334	102.055954	3.562
3-hydroxybutyric acid	C01089	103.057343	3.525
serine	C00065	104.035233	1.205
proline	C00148	114.055908	1.365
fumarate	C00122	115.003128	13.404
maleic acid	C01384	115.003181	12.317
Acetyl-glycine	Acetyl-glycine	116.035202	7.216
indole	C16074	116.039612	7.234
valine	C00183	116.071625	1.538
succinate/Methylmalonic acid	C02170	117.01944	11.186
threonine/homoserine	C00263	118.050812	1.211
nicotinate	C00253	122.025223	11.222
taurine	C00245	124.004494	1.212
Pyroglutamic acid	C01879	128.035187	7.462
DL-Pipecolic Acid	C00408	128.071671	1.621
N-Acetyl-L-alanine	C01073	130.050369	8.331
isoleucine	isoleucine	130.087189	2.343
leucine	C00123	130.087173	2.533
asparagine	C00152	131.045547	1.207
Aspartate	C00049	132.030136	4.105
malate	C00149|C00497|C00711	133.014481	12.479
hypoxanthine	C00262	135.033096	2.744
a-ketoglutarate	C00026	145.012558	13.044
glutamine	C00064	145.062347	1.206
lysine	C00047	145.09523	1.073
glutamate	C00025	146.04567	3.557
2-Hydroxy-2-methylbutanedioic acid	2-Hydroxy-2-methylbutanedioic acid	147.028076	12.615
methionine	C00073	148.044373	1.899
guanine	C00242	150.04451	2.536
histidine	C00135	154.064468	1.131
orotate	C00295	155.01474	8.558
dihydroorotate	C00337	157.024582	7.356
phenylalanine	C00079	164.071655	5.6
phosphoenolpyruvate	C00074	166.975037	15.113
pyridoxine	C00314	168.066437	1.861
dihydroxy-acetone-phosphate	C00111	168.99054	8.864
sn-glycerol-3-phosphate	C00093	171.006195	7.363
N-acetyl-L-ornithine	C00437	173.092987	1.745
arginine	C00062	173.104095	1.126
acetyl-aspartate	acetyl-aspartate	174.04068	12.771
N-carbamoyl-L-aspartate	C00438	175.035965	12.285
Pyrophosphate	C00013	176.935989	15.126
glucono-lactone	C00198	177.040176	7.16
Hexose	Hexose	179.055969	1.21
tyrosine	C00082	180.066528	2.634
4-Pyridoxic acid	C00847	182.045883	12.26
3-phosphoglycerate	C00197	184.985809	13.551
Acetyllysine	C02727|C12989	187.108597	1.49
N-acetyl-glutamate	C00624	188.056488	12.872
D-gluconate	C00257	195.050827	5.169
tryptophan	C00078|C00525|C00806	203.08255	7.932
pantothenate	C00864	218.1035	11.27
Ser-Asp (SD)	SD	219.062027	3.388
ribulose-5-phosphate	ribulose-5-phosphate	229.011841	8.227
Ribose-5-phosphate	Ribose-5-phosphate	229.011719	7.667
ribose-phosphate	C00117	229.011505	7.174
Pro-Asp (PD)	PD	229.082779	3.888
Val-Asp (VD)	VD	231.098419	6.993
thymidine	C00214	241.083008	6.769
cytidine	C00475	242.079376	1.406
biotin	C00120	243.081329	12.737
Pro-Glu (PE)	PE	243.098404	3.912
Leu-Asp (LD)	LD	245.114243	9.91
hexose-phosphate	C00085	259.022339	7.047
thiamine	C00378	263.096863	1.158
2_3-Diphosphoglyceric acid	C01159	264.952087	15.1
inosine	C00294	267.072052	5.398
6-phospho-D-gluconate	C00345	275.018341	13.288
xanthosine	C01762	283.06842	7.717
D-sedoheptulose-1/7-phosphate	C00281|C05382|C06222	289.033234	7.178
L-arginino-succinate	C03406	289.115265	3.756
S-methyl-5'-thioadenosine	C00170	296.082367	11.747
4-phosphopantothenate	C03492	298.069794	13.799
N-acetyl-glucosamine-1/6-phosphate	C04256|C00357	300.049286	7.611
dCMP	C00239	306.049744	9.532
glutathione	C00051	306.076447	8.022
Octulose 8/1P	Octulose 8/1P	319.043365	7.528
dTMP	C00364	321.049622	10.966
CMP	C00055	322.044586	8.431
UMP	C00105	323.028473	10.192
cyclic-AMP	C00575	328.043762	12.879
dAMP	C00360	330.062347	11.779
Asp-Leu-Ser (DLS)	DLS	332.146515	11.904
Ser-Asp-Leu (SDL)	SDL	332.14682	11.299
fructose-1-6-bisphosphate	fructose-1-6-bisphosphate	338.98877	13.449
dGMP/AMP	C00362	346.056641	11.121
IMP	C00130	347.04068	10.568
GMP	C06193	362.050964	10.602
xanthosine-5-phosphate	C00655	363.035828	12.42
orotidine-5'-phosphate	C01103	367.01889	13.53
Sedoheptulose bisphosphate	Sedoheptulose bisphosphate	369.000183	13.455
Pro-Glu-Glu (PEE)	PEE	372.1427	11.55
riboflavin	C00255	375.131165	12.46
Asp-Leu-His (DLH)	DLH	382.173279	3.87
S-adenosyl-L-homocysteine	C00021	383.114288	6.798
Octulose Bisphosphate	Octulose Bisphosphate	399.010834	13.386
dGDP/ADP	C00008	426.021667	13.871
folate	C00504	440.132935	13.793
CDP-ethanolamine	C00570	445.053009	6.771
Pro-Val-Asn-Phe (PVNF)	PVNF	474.236115	12.049
His-Val-Asp-Asp (HVDD)	HVDD	484.188507	10.79
CDP-choline	C00307	487.100037	6.442
Pro-Glu-Glu-Lys (PEEK)	PEEK	500.236176	2.737
dGTP/ATP	C00002	505.988281	15.124
UDP-D-glucose	C00029	565.047791	13.343
UDP-D-glucuronate	C00167	579.027161	15.003
ADP-D-glucose	C00498	588.075989	13.566
UDP-N-acetyl-glucosamine	C00043	606.074158	13.36
glutathione disulfide	C00127	611.145142	12.802
NAD+	C00003	662.102051	8.983
NADH	C00004	664.118225	14.05
NADP+	C00006	742.069153	13.569
NADPH	C00005	744.084412	15.219
FAD	C00016	784.150208	15.216
acetyl-CoA	C00024	808.119446	15.99
METABOLITES_END
#END