#METABOLOMICS WORKBENCH araskind_20170619_180943 DATATRACK_ID:1044 STUDY_ID:ST000740 ANALYSIS_ID:AN001154 PROJECT_ID:PR000534
VERSION             	1
CREATED_ON             	July 3, 2017, 1:42 pm
#PROJECT
PR:PROJECT_TITLE                 	Quantitating the baseline FA composition in phospholipids in subgroups of tumor
PR:PROJECT_TITLE                 	cells
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Quantitating the baseline FA composition in phospholipids in subgroups of tumor
PR:PROJECT_SUMMARY               	cells
PR:INSTITUTE                     	Cincinnati Children's Hospital Medical Center
PR:DEPARTMENT                    	Oncology
PR:LABORATORY                    	Dasgupta Lab
PR:LAST_NAME                     	Dasgupta
PR:FIRST_NAME                    	Biplab
PR:ADDRESS                       	Cincinnati, OH
PR:EMAIL                         	biplab.dasgupta@cchmc.org
PR:PHONE                         	513-803-1370
#STUDY
ST:STUDY_TITLE                   	Quantitating the baseline fatty acid composition in phospholipids in subgroups
ST:STUDY_TITLE                   	of tumor cells
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Determine the capacity of control and experimental cells to convert stearate to
ST:STUDY_SUMMARY                 	oleate. Determine free 13C stearate/oleate or that in PC, PE and PI.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Biomedical Research Core Facilities
ST:LABORATORY                    	Metabolomics core
ST:LAST_NAME                     	Kachman
ST:FIRST_NAME                    	Maureen
ST:ADDRESS                       	6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714
ST:EMAIL                         	mkachman@med.umich.edu
ST:PHONE                         	(734) 232-8175
ST:NUM_GROUPS                    	8
ST:TOTAL_SUBJECTS                	10
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0016451	S00026325	Treatment:none | Type:HSCD	
SUBJECT_SAMPLE_FACTORS           	SU0016452	S00026326	Treatment:none | Type:LSCD	
SUBJECT_SAMPLE_FACTORS           	SU0016453	S00026327	Treatment:none | Type:WT	
SUBJECT_SAMPLE_FACTORS           	SU0016454	S00026328	Treatment:none | Type:HD	
SUBJECT_SAMPLE_FACTORS           	SU0016455	S00026329	Treatment:1% O2 | Type:WT	
SUBJECT_SAMPLE_FACTORS           	SU0016456	S00026330	Treatment:1% O2 | Type:WT	
SUBJECT_SAMPLE_FACTORS           	SU0016457	S00026331	Treatment:0.5% O2 | Type:WT	
SUBJECT_SAMPLE_FACTORS           	SU0016458	S00026332	Treatment:0.5% O2 | Type:WT	
SUBJECT_SAMPLE_FACTORS           	SU0016459	S00026333	Treatment:0.2% O2 | Type:WT	
SUBJECT_SAMPLE_FACTORS           	SU0016460	S00026334	Treatment:0.2% O2 | Type:WT	
#COLLECTION
CO:COLLECTION_SUMMARY             	-
#TREATMENT
TR:TREATMENT_SUMMARY              	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY             	-
SP:SAMPLEPREP_PROTOCOL_FILENAME   	A011 - Glycolysis-TCA-nucleotides.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890N
CH:COLUMN_NAME                   	Agilent HP5-MS (15m × 0.25mm, 0.25 um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A011 - Glycolysis-TCA-nucleotides.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 5975
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	pmol/mg protein
MS_METABOLITE_DATA_START
Samples	S00026325	S00026326	S00026327	S00026328	S00026329	S00026330	S00026331	S00026332	S00026333	S00026334
Factors	Treatment:none | Type:HSCD	Treatment:none | Type:LSCD	Treatment:none | Type:WT	Treatment:none | Type:HD	Treatment:1% O2 | Type:WT	Treatment:1% O2 | Type:WT	Treatment:0.5% O2 | Type:WT	Treatment:0.5% O2 | Type:WT	Treatment:0.2% O2 | Type:WT	Treatment:0.2% O2 | Type:WT
PHOSPHOENOLPYRUVATE	.37270088	.778507218	.747483868	.599495041	1.395802772	.912340854	1.392015039	1.566704513	1.09580323	1.542886341
D-ERYTHROSE 4-PHOSPHATE	.513934143	.173652489	3.888624682	5.385374246	5.09881726	12.25200015	6.17841565	13.13218654	12.12522003	10.61196985
BETA-NAD+	2.675531621	.546821211	2.7780116	.415290365	3.018601725	2.419447234	2.789270958	2.653010591	1.570669181	2.247642966
COENZYME II	.408197263	.385788311	.564452435	.259755283	.59802609	.541107167	.364224595	.435026526	.390232091	.433048799
SEDOHEPTULOSE 7-PHOSPHATE	1.643588385	.622833638	.477964711	1.070199083	1.028392886	.906085545	.97546857	1.161533678	.806325674	.949724292
D-FRUCTOSE, 1,6-BIS(DIHYDROGEN PHOSPHATE)	2.537740332	12.80867823	4.341143	9.367340925	17.59734067	13.70370833	8.711226917	10.86512183	16.75209415	15.14289366
NADP-REDUCED	1.395086181	1.009383153	.940145989	.328705597	.953413104	.840595419	.89825629	.875425922	.647974555	.863086995
CITRIC ACID	15.94944135	13.49904706	14.78209717	7.454451571	12.99598947	11.71581538	13.20743423	12.62356853	11.51484753	15.76573332
NADH	4.430729551	6.947569219	4.20724172	4.604830411	13.8130496	11.3083049	7.430725442	9.560380038	10.01234047	10.83588994
FAD	.420551543	.269450288	.273405221	.324742029	.348508863	.27643349	.247199626	.295154994	.218819966	.258865811
MALIC ACID	28.69232422	21.94631279	62.53033605	31.20519347	59.71980571	50.88849121	54.67201546	56.96589927	31.04639737	44.22809483
ADENOSINE TRIPHOSPHATE	7.96837251	21.70004849	19.44193562	18.8128403	39.13480564	35.49685757	36.39492941	50.73823061	46.928578	43.40084659
ROBISON ESTER	3.339657067	7.493919517	4.930004706	9.671904797	12.12793298	8.091065632	9.588463825	10.74987441	9.229569498	11.61375256
SUCROSE	8.371386565	4.7167886	13.86971029	4.743855243	15.25020485	13.65435078	12.63967309	12.74386691	8.96827474	10.52825458
ADENOSINE 5'-DIPHOSPHATE	9.134787338	1.195645349	5.976507304	1.775414644	3.173713844	2.341198638	3.32695899	3.533460728	1.868715463	3.667311268
ADENOSINE 5'-MONOPHOSPHATE	16.51125081	.639881631	2.230273968	.967782588	1.202444049	.651251987	.621010234	.660579567	.556660485	1.140129057
GLYCERATE 3-PHOSPHATE	7.078782871	27.58862548	25.40824007	23.19984998	48.05904903	37.32028775	43.76739143	57.19266922	44.87412857	48.70760217
RIBOSE PHOSPHATE	3.186674912	1.763678043	2.954468566	4.379851061	4.121493694	3.355012038	3.872426802	5.459348861	3.296317707	3.676945415
6-PHOSPHOGLUCONIC ACID	.650492912	.543298904	.748032635	1.062829189	1.502591258	1.067513451	1.085760274	1.319325081	.995437996	1.256327817
ACETOACETYL-COA	0	0	0	0	0	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
PHOSPHOENOLPYRUVATE				1005
D-ERYTHROSE 4-PHOSPHATE				122357
BETA-NAD+				15938971
COENZYME II				15938972
SEDOHEPTULOSE 7-PHOSPHATE				165007
D-FRUCTOSE, 1,6-BIS(DIHYDROGEN PHOSPHATE)				21125049
NADP-REDUCED				22833512
CITRIC ACID				311
NADH				439153
FAD				46906035
MALIC ACID				525
ADENOSINE TRIPHOSPHATE				5957
ROBISON ESTER				5958
SUCROSE				5988
ADENOSINE 5'-DIPHOSPHATE				6022
ADENOSINE 5'-MONOPHOSPHATE				6083
GLYCERATE 3-PHOSPHATE				724
RIBOSE PHOSPHATE				77982
6-PHOSPHOGLUCONIC ACID				91493
ACETOACETYL-COA				92153
METABOLITES_END
#END