#METABOLOMICS WORKBENCH taq5016_20211206_105629 DATATRACK_ID:2968 STUDY_ID:ST002078 ANALYSIS_ID:AN003390 PROJECT_ID:PR001318
VERSION             	1
CREATED_ON             	January 25, 2022, 10:36 am
#PROJECT
PR:PROJECT_TITLE                 	Multiple modes of interfering with the activity of Plasmodium falciparum
PR:PROJECT_TITLE                 	cytoplasmic isoleucyl-tRNA synthetase illustrate the enzyme is a promising
PR:PROJECT_TITLE                 	antimalarial target.
PR:PROJECT_SUMMARY               	Here we interrogated the in vitro metabolic effects of 6 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 on
PR:PROJECT_SUMMARY               	the 3D7 parasite strain. The metabolic effects were compared to their parent
PR:PROJECT_SUMMARY               	strain. The metabolic fingerprints provided show that certain biochemical
PR:PROJECT_SUMMARY               	pathways are affected by the drug inhibitory effect.
PR:INSTITUTE                     	Pennsylvania State University
PR:DEPARTMENT                    	Department of Biochemistry and Molecular Biology
PR:LAST_NAME                     	Llinas
PR:FIRST_NAME                    	Manuel
PR:ADDRESS                       	W126 Millenium Science Complex, University Park, PA 16802
PR:EMAIL                         	manuel@psu.edu
PR:PHONE                         	814-867-3527
#STUDY
ST:STUDY_TITLE                   	Multiple modes of interfering with the activity of Plasmodium falciparum
ST:STUDY_TITLE                   	cytoplasmic isoleucyl-tRNA synthetase illustrate the enzyme is a promising
ST:STUDY_TITLE                   	antimalarial target.
ST:STUDY_SUMMARY                 	Here we interrogated the in vitro metabolic effects of 6 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 on
ST:STUDY_SUMMARY                 	the 3D7 parasite strain. The metabolic effects were compared to their parent
ST:STUDY_SUMMARY                 	strain. The metabolic fingerprints provided show that certain biochemical
ST:STUDY_SUMMARY                 	pathways are affected by the drug inhibitory effect.
ST:INSTITUTE                     	Pennsylvania State University
ST:DEPARTMENT                    	Department of Biochemistry and Molecular Biology
ST:LAST_NAME                     	Llinas
ST:FIRST_NAME                    	Manuel
ST:ADDRESS                       	W126 Millenium Science Complex, 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
SU:GENOTYPE_STRAIN               	3D7
#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           	-	MMV1091186_1	Drug:MMV1091186	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1091186_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1091186_2	Drug:MMV1091186	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1091186_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1091186_3	Drug:MMV1091186	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1091186_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1081413_1	Drug:MMV1081413	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1081413_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1081413_2	Drug:MMV1081413	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1081413_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1081413_3	Drug:MMV1081413	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1081413_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Halofuginone1	Drug:Halofuginone	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Halofuginone1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Halofuginone2	Drug:Halofuginone	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Halofuginone2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Halofuginone3	Drug:Halofuginone	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Halofuginone3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1578884_1	Drug:MMV1578884	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1578884_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1578884_2	Drug:MMV1578884	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1578884_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1578884_3	Drug:MMV1578884	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1578884_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	OSM-S-106-1	Drug:OSM-S-106	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=OSM-S-106-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	OSM-S-106-2	Drug:OSM-S-106	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=OSM-S-106-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	OSM-S-106-3	Drug:OSM-S-106	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=OSM-S-106-3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TCMDC-124553-1	Drug:TCMDC-124553	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=TCMDC-124553-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TCMDC-124553-2	Drug:TCMDC-124553	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=TCMDC-124553-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TCMDC-124553-3	Drug:TCMDC-124553	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=TCMDC-124553-3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND1	Drug:ND	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=ND1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND2	Drug:ND	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=ND2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND3	Drug:ND	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=ND3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool1	Drug:Pool	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Pool1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool2	Drug:Pool	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Pool2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool3	Drug:Pool	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Pool3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank1	Drug:Blank	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Blank1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank2	Drug:Blank	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Blank2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank3	Drug:Blank	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Blank3.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were pelleted and the media aspirated prior to extraction
CO:SAMPLE_TYPE                   	Pf infected RBCs
#TREATMENT
TR:TREATMENT_SUMMARY             	Purified iRBCs were treated with 10XIC50 drug for 2.5 hours
#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:EXTRACTION_METHOD             	See SA Cobbold et al JBC 2013
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_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME                   	Water XSelect HSS T3 C18 (100 x 2.1mm, 2.5um)
CH:INTERNAL_STANDARD             	13C4, 15N1-Aspartate
CH:PRECONDITIONING               	Water Blanks
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#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 was used to process converted .mzXML
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	ND1	ND2	ND3	Pool1	Pool2	Pool3	TCMDC-124553-1	TCMDC-124553-2	TCMDC-124553-3	Blank2	Blank3
Factors	Drug:ND	Drug:ND	Drug:ND	Drug:Pool	Drug:Pool	Drug:Pool	Drug:TCMDC-124553	Drug:TCMDC-124553	Drug:TCMDC-124553	Drug:Blank	Drug:Blank
aspartate (standard)	3.47E+08	3.55E+08	3.51E+08	4.04E+08	3.53E+08	2.61E+08	3.29E+08	3.15E+08	2.88E+08	3.77E+08	2.94E+08
chlorpropamide	2.29E+09	2.28E+09	2.33E+09	2.76E+09	2.30E+09	1.71E+09	2.32E+09	2.16E+09	1.90E+09	2.11E+09	1.69E+09
pyruvate	3.51E+08	3.49E+08	3.92E+08	3.93E+08	3.28E+08	2.11E+08	2.81E+08	2.93E+08	4.83E+08	5548898	2.01E+07
alanine/sarcosine	1.99E+07	2.44E+07	2.47E+07	2.06E+07	1.84E+07	1.57E+07	1.85E+07	1.73E+07	2.20E+07	564389.6	4686302
lactate	2.57E+09	3.30E+09	3.28E+09	3.39E+09	2.88E+09	2.47E+09	1.62E+09	2.49E+09	3.89E+09	2.70E+08	1.86E+09
4-aminobutyrate	1.19E+08	1.22E+08	1.24E+08	1.26E+08	1.06E+08	8.44E+07	1.07E+08	9.72E+07	8.94E+07	36845.77	34848.38
serine	5.10E+07	5.62E+07	5.35E+07	5.51E+07	4.99E+07	4.15E+07	5.08E+07	5.31E+07	4.62E+07	2580979	3.35E+07
proline	8.77E+07	8.88E+07	9.30E+07	8.94E+07	8.24E+07	6.87E+07	7.82E+07	8.04E+07	1.02E+08	468833.8	4938639
fumarate	6.96E+07	7.14E+07	7.48E+07	5.80E+07	4.49E+07	3.42E+07	5.02E+07	4.22E+07	4.43E+07	556669.6	612384
maleic acid	2.79E+08	2.62E+08	2.93E+08	1.90E+08	1.79E+08	1.49E+08	1.53E+08	1.61E+08	1.65E+08	3076930.6	5222050
valine	5.98E+08	5.31E+08	5.65E+08	5.11E+08	4.54E+08	3.51E+08	4.51E+08	4.86E+08	4.90E+08	5965549	1.14E+07
succinate/Methylmalonic acid	1.05E+09	1.06E+09	1.10E+09	1.19E+09	9.69E+08	7.42E+08	1.05E+09	8.96E+08	9.70E+08	7.74E+07	9.98E+07
threonine/homoserine	8.16E+07	9.27E+07	8.14E+07	7.58E+07	6.39E+07	5.49E+07	7.81E+07	7.25E+07	6.66E+07	1180488	8886788
nicotinate	1.59E+07	1.58E+07	1.69E+07	2.14E+07	1.91E+07	1.48E+07	1.45E+07	1.51E+07	2.15E+07	16732.25	15212.36
DL-Pipecolic Acid	1.61E+08	1.74E+08	1.99E+08	1.61E+08	1.40E+08	1.15E+08	2.98E+08	2.66E+08	3.32E+08	67258.42	74710.87
Citraconic acid	6.81E+07	6.92E+07	6.72E+07	7.31E+07	6.63E+07	4.44E+07	6.98E+07	6.14E+07	5.82E+07	5.15E+07	3.39E+07
hydroxyproline/Aminolevulinate	5.19E+07	5.57E+07	5.52E+07	5.68E+07	5.17E+07	4.20E+07	4.71E+07	4.78E+07	4.45E+07	64289.89	27577.44
N-Acetyl-L-alanine	4.04E+07	4.75E+07	5.22E+07	7.74E+07	6.13E+07	4.62E+07	8.22E+07	7.28E+07	9.52E+07	234075.8	863787.2
leucine	1.80E+09	1.63E+09	1.70E+09	1.65E+09	1.39E+09	1.12E+09	1.32E+09	1.50E+09	1.70E+09	1877438	1.59E+07
isoleucine	1.25E+09	1.10E+09	1.15E+09	1.25E+09	1.06E+09	8.53E+08	1.01E+09	1.13E+09	1.19E+09	2310832	1.07E+07
asparagine	1.21E+08	1.46E+08	1.30E+08	1.41E+08	1.29E+08	1.04E+08	1.33E+08	1.35E+08	1.16E+08	1210253	2779215
aspartate	4.29E+09	4.27E+09	4.28E+09	4.34E+09	3.69E+09	2.70E+09	4.58E+09	3.69E+09	3.50E+09	4403240	4.11E+07
malate	2.39E+09	2.46E+09	2.51E+09	1.69E+09	1.42E+09	1.03E+09	1.46E+09	1.29E+09	1.24E+09	6776702	1.24E+07
adenine	1.80E+07	1.37E+07	1.78E+07	1.43E+07	1.67E+07	1.47E+07	1.01E+07	1.82E+07	1.50E+07	49659.38	44932.12
hypoxanthine	2.04E+08	2.47E+08	2.41E+08	3.24E+08	2.63E+08	1.97E+08	1.82E+08	1.90E+08	3.28E+08	288036.9	315093.3
anthranilate	1058858	1099783	1089116	1483515	1219700	992525.1	1361847	1345492	1455064	9970.797	13080.68
a-ketoglutarate	4.14E+08	3.34E+08	3.68E+08	4.00E+08	3.21E+08	2.38E+08	3.35E+08	3.28E+08	2.45E+08	1286969	723482.7
glutamine	7.57E+08	7.42E+08	7.22E+08	7.58E+08	7.02E+08	5.92E+08	6.19E+08	6.63E+08	5.63E+08	3144113	3483012
lysine	2.64E+07	3.34E+07	2.94E+07	3.85E+07	2.29E+07	1.37E+07	3.72E+07	3.46E+07	2.63E+07	2426419	3406835
glutamate	1.55E+10	1.50E+10	1.57E+10	1.57E+10	1.39E+10	1.10E+10	1.36E+10	1.25E+10	1.19E+10	1.23E+07	2.48E+07
2-Hydroxy-2-methylbutanedioic acid	3.41E+07	3.37E+07	3.50E+07	4.35E+07	3.64E+07	2.76E+07	3.52E+07	3.49E+07	3.15E+07	4257698	6960252
methionine	1.93E+08	1.66E+08	1.82E+08	2.04E+08	1.74E+08	1.46E+08	1.45E+08	1.83E+08	2.28E+08	210206.1	126712.5
guanine	1.14E+07	1.65E+07	1.62E+07	2.03E+07	1.71E+07	1.30E+07	1.02E+07	8943830	1.70E+07	56679.86	17418.42
histidine	2.41E+07	2.44E+07	2.46E+07	2.17E+07	1.82E+07	1.48E+07	1.83E+07	1.98E+07	1.90E+07	1113281	4176648.95
orotate	1.22E+07	1.29E+07	1.30E+07	1.15E+07	9309480	7004394	7577015	5520836	6745296	0	18385.84
dihydroorotate	1.42E+07	1.50E+07	1.53E+07	1.15E+08	1.02E+08	7.79E+07	1.04E+07	1.05E+07	1.01E+07	378281.2	183165.2
phenylalanine	7.04E+08	6.56E+08	6.98E+08	6.49E+08	5.51E+08	4.30E+08	5.21E+08	5.69E+08	7.24E+08	796637.1	6668292
phosphoenolpyruvate	5.99E+07	6.32E+07	6.59E+07	9.09E+07	7.38E+07	5.42E+07	6.39E+07	6.13E+07	6.11E+07	29920.52	759529.6
dihydroxy-acetone-phosphate	1.40E+08	1.44E+08	1.50E+08	1.35E+08	1.10E+08	3.81E+07	1.11E+08	7.85E+07	9.17E+07	284569.1	520414
sn-glycerol-3-phosphate	4.73E+08	5.45E+08	5.68E+08	5.31E+08	4.48E+08	3.32E+08	3.82E+08	3.81E+08	3.80E+08	488095.9	1441344
aconitate	2.13E+07	1.70E+07	1.87E+07	2.71E+07	2.14E+07	1.56E+07	1.96E+07	1.95E+07	1.73E+07	1507932	1669372
N-acetyl-L-ornithine	1.56E+07	1.41E+07	1.38E+07	1.09E+07	1.07E+07	7194117	8737342	5861977	5518384	11676.82	73516.48
acetyl-aspartate	7391438	7401938	7698586	8613636	8130478	5776819	7071559	6491442	6143180	254918.8	991406.7
N-carbamoyl-L-aspartate	2.62E+08	2.61E+08	2.65E+08	1.89E+09	1.46E+09	1.11E+09	1.62E+08	1.45E+08	1.39E+08	1776335	58897.52
Hexose	2.20E+08	1.50E+08	1.37E+08	2.27E+08	2.11E+08	1.79E+08	1.60E+08	2.77E+08	2.12E+08	2736244	1.40E+07
myo-inositol	1.01E+07	2.50E+07	2.55E+07	2.01E+07	2.20E+07	1.67E+07	2980764	1.28E+07	3.35E+07	147994.2	4.25E+07
tyrosine	5.90E+08	5.48E+08	5.73E+08	6.02E+08	5.08E+08	4.08E+08	4.76E+08	5.26E+08	5.37E+08	1154189	7026700
4-Pyridoxic acid	2.12E+07	2.02E+07	2.02E+07	3.02E+07	2.45E+07	2.02E+07	2.41E+07	2.32E+07	2.32E+07	298266.1	407876.4
3-phospho-serine	8.78E+07	1.17E+08	1.56E+08	5.89E+07	1.22E+08	9.65E+07	8.11E+07	1.23E+08	1.14E+08	0	8461.513
3-phosphoglycerate	3.50E+08	3.52E+08	3.75E+08	4.18E+08	3.91E+08	2.93E+08	3.03E+08	3.19E+08	3.49E+08	0	502950.9
N-acetyl-glutamine	3329570	2837285	3319395	3242035	2861069	2246100	3534572	3949371	4102828	11613.52	323488.8
Acetyllysine	1.17E+07	1.16E+07	1.06E+07	6697662	5302480	4020606	4875744	3963287	3568022	2225.636	456.2764
N-acetyl-glutamate	2.97E+07	3.08E+07	3.14E+07	4.16E+07	3.74E+07	3.10E+07	3.66E+07	3.34E+07	3.21E+07	102136.9	344231.8
citrate/isocitrate	3.98E+08	2.25E+08	2.64E+08	5.59E+08	3.88E+08	3.07E+08	1.63E+08	3.57E+08	3.44E+08	3695347	1175478
D-gluconate	2.52E+08	2.72E+08	2.27E+08	4.37E+08	2.48E+08	1.48E+08	2.91E+08	2.20E+08	2.45E+08	4855.188	1561.746
tryptophan	7.78E+07	7.40E+07	7.82E+07	7.91E+07	6.31E+07	5.25E+07	5.68E+07	6.64E+07	7.07E+07	144594.2	271526.3
Kynurenine	80543.4	44557.69	37929.71	50011.38	60776.64	17229.41	90674.44	80800.92	84560.92	4260.417	16679.69
D-glucarate	246796.2	262907.3	221894.1	251564.7	282167.2	214122.8	214809.7	276031.2	244693.5	9463.983	72560.32
pantothenate	9972530	6461825	7560971	8232429	6590557	5354544	6201264	7688461	7425289	158668.2	148807.1
Ser-Asp (SD)	3.69E+07	3.25E+07	3.18E+07	2.53E+07	2.04E+07	1.53E+07	1.60E+07	1.45E+07	1.29E+07	3858.548	22295.56
ribulose-5-phosphate	2.92E+07	2.99E+07	2.85E+07	2.78E+07	2.11E+07	1.55E+07	2.01E+07	1.78E+07	1.94E+07	8874.627	265502.6
Ribose-5-phosphate	1.71E+08	1.35E+08	1.85E+08	7.94E+07	1.59E+08	7.39E+07	1.54E+08	1.58E+08	1.56E+08	10367.38	220431.7
ribose-phosphate	6.15E+07	6.12E+07	6.56E+07	5.87E+07	4.85E+07	3.53E+07	4.97E+07	4.80E+07	4.48E+07	50824.09	334786.4
Pro-Asp (PD)	1.48E+09	1.33E+09	1.39E+09	7.89E+08	6.52E+08	5.08E+08	7.29E+08	6.53E+08	6.15E+08	186676.9	382689.3
Val-Asp (VD)	5495496	6253467	1.00E+07	2961741	5865726	3201384	867871.3	3399014	3455606	19283.33	107974.3
thymidine	371267.8	542587.9	453888.9	566839.5	559114.3	413612.8	354876.6	439593.8	725492.9	152308.3	169245.6
cytidine	1.20E+09	1.28E+09	1.27E+09	1.71E+09	1.54E+09	1.22E+09	1.80E+09	1.61E+09	1.57E+09	2434183	1952268
biotin	391087.3	220473.9	227587.3	426694.1	247823.3	231595.7	197131	405937	370771.9	116522.6	101970
Pro-Glu (PE)	1.36E+08	1.12E+08	1.15E+08	8.12E+07	6.75E+07	5.35E+07	6.20E+07	5.55E+07	5.18E+07	12890.46	35928.61
Leu-Asp (LD)	10970702	11003267	10875952	1.71E+07	1.33E+07	10003711	1.27E+07	10948311	10227869	21268.756	39239.06
fructose-6-phosphate	3.96E+08	4.29E+08	4.21E+08	4.83E+08	3.81E+08	2.75E+08	3.10E+08	3.30E+08	3.29E+08	202435.9	250733.2
thiamine	3.28E+07	3.64E+07	3.66E+07	3.23E+07	2.90E+07	2.31E+07	2.83E+07	3.02E+07	2.87E+07	0	127686.6
2_3-Diphosphoglyceric acid	3.86E+09	3.95E+09	3.85E+09	4.77E+09	4.21E+09	3.00E+09	4.19E+09	4.17E+09	3.50E+09	0	1.36E+07
inosine	5.28E+07	6.34E+07	6.38E+07	6.46E+07	5.26E+07	3.79E+07	4.25E+07	3.90E+07	6.71E+07	10017.57	169763.8
6-phospho-D-gluconate	1.82E+08	1.79E+08	1.81E+08	1.87E+08	1.71E+08	1.25E+08	1.55E+08	1.68E+08	1.54E+08	1593863	1631539.84
guanosine	6875653	8424867	8614856	8551466	6516709	4806262	4731372	4432546	5229970	5470.525	88047.41
xanthosine	1.41E+07	1.02E+07	1.20E+07	1.03E+07	8795141	6536223	1.42E+07	1.17E+07	1.23E+07	0	0
D-sedoheptulose-1/7-phosphate	5.29E+07	5.60E+07	5.57E+07	7.79E+07	6.22E+07	4.47E+07	6.08E+07	6.19E+07	5.91E+07	1768210.6	2564637
L-arginino-succinate	2704390	2582040	2694156	3518201	2955922	2281338	2085731	2134162	2045596	0	0
4-phosphopantothenate	3.72E+08	3.49E+08	3.64E+08	3.08E+08	2.56E+08	1.82E+08	2.43E+08	2.14E+08	2.01E+08	8663.633	33660.45
N-acetyl-glucosamine-1/6-phosphate	7538215	7482496	8048702	8625019	6056986	5134457	5546719	4204261	5111789	0	0
dCMP	6818721	6479265	7397008	6196388	5487084	3870888	3886202	3667486	3562787	4279.862	0
glutathione	1.46E+09	2.11E+09	2.11E+09	1.68E+09	1.36E+09	9.76E+08	1.63E+09	1.03E+09	1.05E+09	36750.28	2082601
Octulose 8/1P	6369424	1.25E+07	6853648	4876608	1.26E+07	6368498	6601748	1.14E+07	1.02E+07	19609.05	2761.449
dTMP	1166990	1097712	1188649	3593238	2895684	2141169	1133742	1438231	1192628	5341.458	3972.41
CMP	5.55E+07	4.94E+07	5.32E+07	6.59E+07	5.49E+07	3.94E+07	7.61E+07	6.50E+07	5.31E+07	7362.313	0
UMP	3.01E+08	2.67E+08	2.86E+08	3.10E+08	2.45E+08	1.71E+08	3.10E+08	2.56E+08	2.04E+08	46775.05	107019.3
dAMP	1395383	1186280	1415872	2524119	2154552	1456698	1253790	1222163	1204588	0	0
Ser-Ile-Asp (SID)	6333442	5764777	5994152	3435943	2761141	2088223	3025199	2426724	2221801	135615.3	55588.47
Ser-Asp-Leu (SDL)	1.95E+07	1.78E+07	1.83E+07	1.33E+07	1.03E+07	7377256	1.03E+07	8169894	7836850	6911.243	5320.991
Asp-Leu-Ser (DLS)	1859768	1640254	1830534	1820989	1420200	1100793	1549497	1457636	1329710	8440.908	5726.984
fructose-1-6-bisphosphate	3.25E+08	3.40E+08	3.51E+08	3.32E+08	2.96E+08	2.08E+08	2.35E+08	2.18E+08	2.14E+08	0	351831.125
dGMP/AMP	7.79E+07	6.90E+07	7.65E+07	1.57E+08	1.34E+08	9.60E+07	6.58E+07	6.90E+07	6.00E+07	110371.7	157043.5
IMP	1.32E+08	1.35E+08	1.36E+08	1.56E+08	1.30E+08	9.13E+07	1.19E+08	1.16E+08	1.09E+08	76487	22861.25
Phenol Red	1.58E+08	1.41E+08	1.46E+08	1.66E+08	1.33E+08	9.45E+07	1.20E+08	1.19E+08	1.01E+08	132728.2	65699.41
GMP	9.05E+07	8.15E+07	8.84E+07	9.11E+07	7.69E+07	5.26E+07	8.10E+07	7.13E+07	5.49E+07	26100.96	41919.48
xanthosine-5-phosphate	2715061	3161979	3303827	5158326	4637828	3075808	1636677	1708519	1425548	8360.864	6166.147
orotidine-5'-phosphate	1147626	1288225	1350298	1006105	777630.9	492484.4	382448.7	479592	381514.1	0	0
Sedoheptulose bisphosphate	3.71E+07	3.86E+07	3.77E+07	4.36E+07	3.79E+07	2.64E+07	3.48E+07	3.27E+07	2.99E+07	0	7650.505
Pro-Glu-Glu (PEE)	2.42E+07	2.14E+07	2.16E+07	1.67E+07	1.35E+07	9694483	1.01E+07	8214648	7787170	33315.19	53686.12
riboflavin	459456	430374.9	527381.5	481308.4	353309.3	333201.1	419975.9	464670.8	429887.2	0	4011.668
Asp-Leu-His (DLH)	5.82E+07	5.68E+07	5.72E+07	4.20E+07	3.38E+07	2.52E+07	3.37E+07	2.97E+07	2.69E+07	4360.143	0
S-adenosyl-L-homocysteine	7.95E+07	9.24E+07	8.94E+07	8.49E+07	7.20E+07	5.36E+07	5.96E+07	6.32E+07	5.83E+07	0	12413.64
dCDP	4206020	3702704	3915729	5507952	5365639	4132719	2242914	3290906	2327531	0	0
5-phosphoribosyl-1-pyrophosphate	1.38E+07	9375941	6874060	1.37E+07	8158964	3360690	7987122	3236098	1534265	0	3123.295
Octulose Bisphosphate	1.88E+07	1.84E+07	1.88E+07	1.94E+07	1.82E+07	1.23E+07	1.89E+07	1.90E+07	1.61E+07	0	0
dTDP	8685502	7387302	8337761	1.68E+07	1.37E+07	9376305	9378509	1.14E+07	8422845	0	0
CDP	1.67E+07	1.60E+07	1.75E+07	3.45E+07	3.40E+07	2.55E+07	1.96E+07	3.45E+07	2.43E+07	0	12127.1
UDP	6.95E+07	6.81E+07	7.47E+07	1.39E+08	1.23E+08	8.29E+07	7.24E+07	9.93E+07	7.35E+07	10189.44	45960.77
dGDP/ADP	3.48E+08	3.32E+08	3.58E+08	6.19E+08	5.28E+08	3.79E+08	3.50E+08	4.24E+08	3.08E+08	10701.87	1025787
folate	1.40E+07	1.50E+07	1.43E+07	1.40E+07	1.11E+07	7072872	6433334	6744358	5549516	0	0
GDP	2.51E+07	2.48E+07	2.84E+07	4.80E+07	4.56E+07	3.29E+07	2.45E+07	3.66E+07	2.56E+07	51681	12199.92
CDP-ethanolamine	4.99E+08	4.90E+08	4.74E+08	5.86E+08	4.78E+08	3.32E+08	5.82E+08	5.29E+08	4.70E+08	53710.23	38260.86
FMN	736148.8	701705.4	352899.1	962038.6	409053.7	508799.6	647326.2	629792	543599.3	0	0
dCTP	5.24E+07	5.10E+07	5.23E+07	3.79E+07	3.46E+07	2.34E+07	2.77E+07	2.85E+07	2.48E+07	0	0
Pro-Val-Asn-Phe (PVNF)	1.55E+07	1.35E+07	1.42E+07	9117252	7388600	5353621	8107912	7464304	6306545	0	0
dTTP	1.90E+08	1.87E+08	1.87E+08	1.82E+08	1.58E+08	1.01E+08	1.72E+08	1.67E+08	1.41E+08	10582.4	370292.5
CTP	2.44E+08	2.38E+08	2.50E+08	3.00E+08	2.74E+08	1.76E+08	3.31E+08	3.44E+08	2.84E+08	0	270077.3
UTP	1.37E+09	1.39E+09	1.34E+09	1.36E+09	1.17E+09	7.51E+08	1.31E+09	1.24E+09	1.01E+09	0	2605016
His-Val-Asp-Asp (HVDD)	6856490	6868796	6739336	5714988	5435701	4025978	4067615	3946234	3708062	150332.2	180695.9
CDP-choline	6214923	6086200	6200356	6600780	5016286	3256605	3925049	3968476	3399136	0	0
dATP	6.88E+07	7.17E+07	7.15E+07	5.92E+07	6.88E+07	4.23E+07	7.11E+07	7.27E+07	5.54E+07	0	414373.6
Pro-Glu-Glu-Lys (PEEK)	4916844	5015052	5011564	4030038	3198231	2327866	2123412	1781215	1747930	0	2231.05
dGTP/ATP	4.07E+09	4.03E+09	3.99E+09	4.05E+09	3.85E+09	2.52E+09	3.97E+09	3.71E+09	2.89E+09	0	4.30E+07
GTP	2.53E+08	2.39E+08	2.50E+08	1.66E+08	2.20E+08	1.39E+08	2.42E+08	2.26E+08	1.83E+08	0	5833978
UDP-D-glucose	3.12E+08	3.13E+08	3.10E+08	4.00E+08	3.14E+08	2.13E+08	3.10E+08	2.84E+08	2.51E+08	32114.33	35741.82
UDP-D-glucuronate	1.32E+07	1.34E+07	1.29E+07	1.84E+07	1.37E+07	9160636	1.42E+07	1.37E+07	1.15E+07	0	0
ADP-D-glucose	7647030	8320610	7840570	9630986	8355304	5333415	8020603	7397102	6385352	0	0
UDP-N-acetyl-glucosamine	2.26E+08	2.15E+08	2.21E+08	2.51E+08	1.95E+08	1.33E+08	2.22E+08	1.95E+08	1.77E+08	8353.2	15802.91
glutathione disulfide	1.72E+09	1.56E+09	1.56E+09	1.54E+09	1.29E+09	8.63E+08	1.40E+09	1.35E+09	1.15E+09	154535.4	434917.9
NAD+	5.78E+08	5.98E+08	5.75E+08	6.89E+08	5.57E+08	3.57E+08	5.90E+08	4.98E+08	4.34E+08	77504.94	183562
NADH	723719.9	1487219	1379321	1197877	577433.9	201496.2	30963.23	85184.41	63820.79	0	0
NADP+	1.94E+08	1.98E+08	1.94E+08	2.73E+08	2.32E+08	1.42E+08	2.15E+08	1.94E+08	1.56E+08	0	53087.18
NADPH	7252852	1.29E+07	1.09E+07	1.05E+07	6599160	3239872	1841126	1988518	1714890	0	0
coenzyme A	2061795	2835716	3360020	1721088	2390980	1335826	1677562	1561028	1982040	0	234129.1
FAD	4498908	4616512	4446778	6173332	4850166	3118607	4521638	3980082	3198066	0	0
acetyl-CoA	5819456	5610392	6593432	9131031	7746498	4570514	1.36E+07	7300926	7578576	0	2377.895
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	chemical formula	Pubchem id	retention index
aspartate (standard)	C4H7NO4		4.46
chlorpropamide	C10H13ClN2O3S	C06907	17.2
pyruvate	C3H4O3	C00022	8.67
alanine/sarcosine	C3H7NO2	C00213	1
lactate	C3H6O3	C00186|C00256|C01432	7.28
4-aminobutyrate	C4H9NO2	C00334	4
serine	C3H7NO3	C00065	1.14
proline	C5H9NO2	C00148	1.27
fumarate	C4H4O4	C00122	13.49
maleic acid	C4H4O4	C01384	12.71
valine	C5H11NO2	C00183	1.45
succinate/Methylmalonic acid	C4H6O4	C02170	11.72
threonine/homoserine	C4H9NO3	C00263	1
nicotinate	C6H5NO2	C00253	11.2
DL-Pipecolic Acid	C6H11NO2	C00408	1.2
Citraconic acid	C5H6O4	C02226	13.29
hydroxyproline/Aminolevulinate	C5H9NO3	C01157	1.15
N-Acetyl-L-alanine	C5H9NO3	C01073	8.51
leucine	C6H13NO2	C00123	2.6
isoleucine	C6H13NO2		2.22
asparagine	C4H8N2O3	C00152	1.15
aspartate	C4H7NO4	C00049	4.28
malate	C4H6O5	C00149|C00497|C00711	12.7
adenine	C5H5N5	C00147	3.5
hypoxanthine	C5H4N4O	C00262	1.18
anthranilate	C7H7NO2	C00108	13.51
a-ketoglutarate	C5H6O5	C00026	13.13
glutamine	C5H10N2O3	C00064	1.17
lysine	C6H14N2O2	C00047	0.85
glutamate	C5H9NO4	C00025	3.26
2-Hydroxy-2-methylbutanedioic acid	C5H8O5		12.06
methionine	C5H11NO2S	C00073	1.77
guanine	C5H5N5O	C00242	3.4
histidine	C6H9N3O2	C00135	0.87
orotate	C5H4N2O4	C00295	8.1
dihydroorotate	C5H6N2O4	C00337	6.9
phenylalanine	C9H11NO2	C00079	4.37
phosphoenolpyruvate	C3H5O6P	C00074	13.83
dihydroxy-acetone-phosphate	C3H7O6P	C00111	9
sn-glycerol-3-phosphate	C3H9O6P	C00093	7.3
aconitate	C6H6O6	C00417|C02341	14
N-acetyl-L-ornithine	C7H14N2O3	C00437	1.21
acetyl-aspartate	C6H9NO5		13
N-carbamoyl-L-aspartate	C5H8N2O5	C00438	12.25
Hexose	C6H12O6		1.13
myo-inositol	C6H12O6	C00137	7.2
tyrosine	C9H11NO3	C00082	2
4-Pyridoxic acid	C8H9NO4	C00847	14.14
3-phospho-serine	C3H8NO6P	C01005	8.2
3-phosphoglycerate	C3H7O7P	C00197	13.58
N-acetyl-glutamine	C7H12N2O4	HMDB06029	7
Acetyllysine	C8H16N2O3	C02727|C12989	1.1
N-acetyl-glutamate	C7H11NO5	C00624	13.37
citrate/isocitrate	C6H8O7	C00158|C00311	13.6
D-gluconate	C6H12O7	C00257	5
tryptophan	C11H12N2O2	C00078|C00525|C00806	7.5
Kynurenine	C10H12N2O3	C00328|C01718	3.6
D-glucarate	C6H10O8	C00767	13
pantothenate	C9H17NO5	C00864	10.69
Ser-Asp (SD)	C7H12N2O6		4.08
ribulose-5-phosphate	C5H11O8P		7.81
Ribose-5-phosphate	C5H11O8P		6.94
ribose-phosphate	C5H11O8P	C00117	6
Pro-Asp (PD)	C9H14N2O5		4.68
Val-Asp (VD)	C9H16N2O5		6.33
thymidine	C10H14N2O5	C00214	5.4
cytidine	C9H13N3O5	C00475	1.2
biotin	C10H16N2O3S	C00120	12.92
Pro-Glu (PE)	C10H16N2O5		4.55
Leu-Asp (LD)	C10H18N2O5		8.65
fructose-6-phosphate	C6H13O9P	C00085	7.98
thiamine	C12H16N4OS	C00378	1.55
2_3-Diphosphoglyceric acid	C3H8O10P2	C01159	14.68
inosine	C10H12N4O5	C00294	3.5
6-phospho-D-gluconate	C6H13O10P	C00345	13.38
guanosine	C10H13N5O5	C00387	4
xanthosine	C10H12N4O6	C01762	7.77
D-sedoheptulose-1/7-phosphate	C7H15O10P	C00281|C05382|C06222	7.29
L-arginino-succinate	C10H18N4O6	C03406	3.25
4-phosphopantothenate	C9H18NO8P	C03492	13.94
N-acetyl-glucosamine-1/6-phosphate	C8H16NO9P	C04256|C00357	7.3
dCMP	C9H14N3O7P	C00239	9.8
glutathione	C10H17N3O6S	C00051	8.02
Octulose 8/1P	C8H17O11P		6
dTMP	C10H15N2O8P	C00364	11.27
CMP	C9H14N3O8P	C00055	8.61
UMP	C9H13N2O9P	C00105	10.32
dAMP	C10H14N5O6P	C00360	12
Ser-Ile-Asp (SID)	C13H23N3O7		10.96
Ser-Asp-Leu (SDL)	C13H23N3O7		11.22
Asp-Leu-Ser (DLS)	C13H23N3O7		11.46
fructose-1-6-bisphosphate	C6H14O12P2		13.6
dGMP/AMP	C10H14N5O7P	C00362	11
IMP	C10H13N4O8P	C00130	10.5
Phenol Red	C19H14O5S		16.91
GMP	C10H14N5O8P	C06193	10.5
xanthosine-5-phosphate	C10H13N4O9P	C00655	12.7
orotidine-5'-phosphate	C10H13N2O11P	C01103	13.58
Sedoheptulose bisphosphate	C7H16O13P2		13.64
Pro-Glu-Glu (PEE)	C15H23N3O8		10.5
riboflavin	C17H20N4O6	C00255	12.56
Asp-Leu-His (DLH)	C16H25N5O6		3.73
S-adenosyl-L-homocysteine	C14H20N6O5S	C00021	6.86
dCDP	C9H15N3O10P2	C00705	13.58
5-phosphoribosyl-1-pyrophosphate	C5H13O14P3	C00119	15.13
Octulose Bisphosphate	C8H18O14P2		13.64
dTDP	C10H16N2O11P2	C00363	14.41
CDP	C9H15N3O11P2	C00112	13.53
UDP	C9H14N2O12P2	C00015	13.81
dGDP/ADP	C10H15N5O10P2	C00008	14
folate	C19H19N7O6	C00504	13.99
GDP	C10H15N5O11P2	C00035	13.9
CDP-ethanolamine	C11H20N4O11P2	C00570	6.38
FMN	C17H21N4O9P	C00061	14.54
dCTP	C9H16N3O13P3	C00458	14.8
Pro-Val-Asn-Phe (PVNF)	C23H33N5O6		11.64
dTTP	C10H17N2O14P3	C00459	14.75
CTP	C9H16N3O14P3	C00063	14.75
UTP	C9H15N2O15P3	C00075	14.81
His-Val-Asp-Asp (HVDD)	C19H29N6O9		9.83
CDP-choline	C14H26N4O11P2	C00307	6.53
dATP	C10H16N5O12P3	C00131	14.82
Pro-Glu-Glu-Lys (PEEK)	C21H35N5O9		3.38
dGTP/ATP	C10H16N5O13P3	C00002	14.77
GTP	C10H16N5O14P3	C00044	14.92
UDP-D-glucose	C15H24N2O17P2	C00029	13.44
UDP-D-glucuronate	C15H22N2O18P2	C00167	14.68
ADP-D-glucose	C16H25N5O15P2	C00498	13.72
UDP-N-acetyl-glucosamine	C17H27N3O17P2	C00043	13.37
glutathione disulfide	C20H32N6O12S2	C00127	12.94
NAD+	C21H27N7O14P2	C00003	8.62
NADH	C21H29N7O14P2	C00004	14.14
NADP+	C21H28N7O17P3	C00006	13.87
NADPH	C21H30N7O17P3	C00005	14.87
coenzyme A	C21H36N7O16P3S	C00010	15.93
FAD	C27H33N9O15P2	C00016	15
acetyl-CoA	C23H38N7O17P3S	C00024	16.18
METABOLITES_END
#END