#METABOLOMICS WORKBENCH araskind_20200609_095708 DATATRACK_ID:2050 STUDY_ID:ST001398 ANALYSIS_ID:AN002338 PROJECT_ID:PR000958
VERSION             	1
CREATED_ON             	June 9, 2020, 2:55 pm
#PROJECT
PR:PROJECT_TITLE                 	Mechanism of Trichloroethylene (TCE) toxicity in placenta
PR:PROJECT_SUMMARY               	This study will provide important information on the mechanism of TCE toxicity
PR:PROJECT_SUMMARY               	in the placenta
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Environmental Health
PR:LABORATORY                    	Loch-Caruso Lab
PR:LAST_NAME                     	Loch-Caruso
PR:FIRST_NAME                    	Rita
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	rlc@umich.edu
PR:PHONE                         	734-936-1256
#STUDY
ST:STUDY_TITLE                   	Mechanism of Trichloroethylene (TCE) toxicity in the placenta
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Cells in culture will be exposed to S-(1,2-dichlorovinyl)-L-cysteine (DCVC), a
ST:STUDY_SUMMARY                 	relevant metabolite of TCE. The first cell line used will be HTR-8/SVneo,
ST:STUDY_SUMMARY                 	originally derived from first trimester female human cytotrophoblast cells and
ST:STUDY_SUMMARY                 	immortalized with simian virus 40 large T antigen, this cell line models
ST:STUDY_SUMMARY                 	first-trimester placental extravillous trophoblasts in vitro. HTR-8/SVneo cells
ST:STUDY_SUMMARY                 	will be cultured for 24 hours followed by exposure to cell culture media
ST:STUDY_SUMMARY                 	(control) or 20 µM DCVC for 6 or 12 hours. Cells (cells frozen in cell culture
ST:STUDY_SUMMARY                 	dish) will then be collected (n=5) In the TCE aim of this study, we will
ST:STUDY_SUMMARY                 	utilizeone cell model that phenotypically represents an important placental cell
ST:STUDY_SUMMARY                 	population.
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                       	Ann Arbor, MI
ST:EMAIL                         	mkachman@med.umich.edu
ST:PHONE                         	734-232-0842
#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]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	S00034896	Hours of Exposure:6 hr | Treatment:No Treatment	Trial Number=1; Sample name=1_Elkin_N1_6hr_NT_4-12-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034896-N
SUBJECT_SAMPLE_FACTORS           	-	S00034897	Hours of Exposure:6 hr | Treatment:No Treatment	Trial Number=2; Sample name=2_Elkin_N2_6hr_NT_4-12-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034897-N
SUBJECT_SAMPLE_FACTORS           	-	S00034898	Hours of Exposure:6 hr | Treatment:No Treatment	Trial Number=3; Sample name=3_Elkin_N3_6hr_NT_4-12-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034898-N
SUBJECT_SAMPLE_FACTORS           	-	S00034899	Hours of Exposure:6 hr | Treatment:No Treatment	Trial Number=4; Sample name=4_Elkin_N4_6hr_NT_4-12-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034899-N
SUBJECT_SAMPLE_FACTORS           	-	S00034900	Hours of Exposure:6 hr | Treatment:No Treatment	Trial Number=5; Sample name=5_Elkin_N5_6hr_NT_4-12-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034900-N
SUBJECT_SAMPLE_FACTORS           	-	S00034901	Hours of Exposure:6 hr | Treatment:20 uM DCVC	Trial Number=1; Sample name=6_Elkin_N1_6hr_20 uM_DCVC_4-12-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034901-N
SUBJECT_SAMPLE_FACTORS           	-	S00034902	Hours of Exposure:6 hr | Treatment:20 uM DCVC	Trial Number=2; Sample name=7_Elkin_N2_6hr_20 uM_DCVC_4-12-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034902-N
SUBJECT_SAMPLE_FACTORS           	-	S00034903	Hours of Exposure:6 hr | Treatment:20 uM DCVC	Trial Number=3; Sample name=8_Elkin_N3_6hr_20 uM_DCVC_4-12-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034903-N
SUBJECT_SAMPLE_FACTORS           	-	S00034904	Hours of Exposure:6 hr | Treatment:20 uM DCVC	Trial Number=4; Sample name=9_Elkin_N4_6hr_20 uM_DCVC_4-12-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034904-N
SUBJECT_SAMPLE_FACTORS           	-	S00034905	Hours of Exposure:6 hr | Treatment:20 uM DCVC	Trial Number=5; Sample name=10_Elkin_N5_6hr_20 uM_DCVC_4-12-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034905-N
SUBJECT_SAMPLE_FACTORS           	-	S00034906	Hours of Exposure:12 hr | Treatment:No Treatment	Trial Number=1; Sample name=11_Elkin_N1_12hr_NT_4-29-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034906-N
SUBJECT_SAMPLE_FACTORS           	-	S00034907	Hours of Exposure:12 hr | Treatment:No Treatment	Trial Number=2; Sample name=12_Elkin_N2_12hr_NT_4-29-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034907-N
SUBJECT_SAMPLE_FACTORS           	-	S00034908	Hours of Exposure:12 hr | Treatment:No Treatment	Trial Number=3; Sample name=13_Elkin_N3_12hr_NT_4-29-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034908-N
SUBJECT_SAMPLE_FACTORS           	-	S00034909	Hours of Exposure:12 hr | Treatment:No Treatment	Trial Number=4; Sample name=14_Elkin_N4_12hr_NT_4-29-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034909-N
SUBJECT_SAMPLE_FACTORS           	-	S00034910	Hours of Exposure:12 hr | Treatment:No Treatment	Trial Number=5; Sample name=15_Elkin_N5_12hr_NT_4-29-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034910-N
SUBJECT_SAMPLE_FACTORS           	-	S00034911	Hours of Exposure:12 hr | Treatment:20 uM DCVC	Trial Number=1; Sample name=16_Elkin_N1_12hr_20 uM_DCVC_4-29-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034911-N
SUBJECT_SAMPLE_FACTORS           	-	S00034912	Hours of Exposure:12 hr | Treatment:20 uM DCVC	Trial Number=2; Sample name=17_Elkin_N2_12hr_20 uM_DCVC_4-29-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034912-N
SUBJECT_SAMPLE_FACTORS           	-	S00034913	Hours of Exposure:12 hr | Treatment:20 uM DCVC	Trial Number=3; Sample name=18_Elkin_N3_12hr_20 uM_DCVC_4-29-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034913-N
SUBJECT_SAMPLE_FACTORS           	-	S00034914	Hours of Exposure:12 hr | Treatment:20 uM DCVC	Trial Number=4; Sample name=19_Elkin_N4_12hr_20 uM_DCVC_4-29-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034914-N
SUBJECT_SAMPLE_FACTORS           	-	S00034915	Hours of Exposure:12 hr | Treatment:20 uM DCVC	Trial Number=5; Sample name=20_Elkin_N5_12hr_20 uM_DCVC_4-29-18; RAW_FILE_NAME=20180515-EX00848-A043-IN0001-S00034915-N
#COLLECTION
CO:COLLECTION_SUMMARY            	Standard tissue culture sample collection method
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Exposure to cell culture media (control) or 20 µM
TR:TREATMENT_SUMMARY             	S-(1,2-dichlorovinyl)-L-cysteine (DCVC) for 6 or 12 hours
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Standard TCS-plus assay sample preparation protocol
SP:SAMPLEPREP_PROTOCOL_ID        	SP_A043_TCA_Plus_20170713.PDF
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC NH2 chromatography
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 1200
CH:COLUMN_NAME                   	Phenomenex Luna NH2 (150 x 2.1mm, 3um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6520 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Semi-quantitative data analysis using Agilent Quant software
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	area/ug protein
MS_METABOLITE_DATA_START
Samples	S00034896	S00034897	S00034898	S00034899	S00034900	S00034901	S00034902	S00034903	S00034904	S00034905	S00034906	S00034907	S00034908	S00034909	S00034910	S00034911	S00034912	S00034913	S00034914	S00034915
Factors	Hours of Exposure:6 hr | Treatment:No Treatment	Hours of Exposure:6 hr | Treatment:No Treatment	Hours of Exposure:6 hr | Treatment:No Treatment	Hours of Exposure:6 hr | Treatment:No Treatment	Hours of Exposure:6 hr | Treatment:No Treatment	Hours of Exposure:6 hr | Treatment:20 uM DCVC	Hours of Exposure:6 hr | Treatment:20 uM DCVC	Hours of Exposure:6 hr | Treatment:20 uM DCVC	Hours of Exposure:6 hr | Treatment:20 uM DCVC	Hours of Exposure:6 hr | Treatment:20 uM DCVC	Hours of Exposure:12 hr | Treatment:No Treatment	Hours of Exposure:12 hr | Treatment:No Treatment	Hours of Exposure:12 hr | Treatment:No Treatment	Hours of Exposure:12 hr | Treatment:No Treatment	Hours of Exposure:12 hr | Treatment:No Treatment	Hours of Exposure:12 hr | Treatment:20 uM DCVC	Hours of Exposure:12 hr | Treatment:20 uM DCVC	Hours of Exposure:12 hr | Treatment:20 uM DCVC	Hours of Exposure:12 hr | Treatment:20 uM DCVC	Hours of Exposure:12 hr | Treatment:20 uM DCVC
3-Phospho-serine	13.292	15.945	13.970	17.792	12.185	16.666	11.781	18.374	14.343	12.559	15.673	11.002	12.266	14.337	11.865	14.631	20.398	17.523	15.033	17.467
Acetylphosphate	1.272	2.080	1.468	1.902	1.074	2.504	1.312	2.248	1.498	1.621	1.703	1.381	1.461	1.544	1.773	1.440	2.133	1.883	1.544	1.675
Alanine	15.139	19.014	16.044	17.854	14.195	28.049	20.663	33.601	25.486	27.571	20.153	15.020	16.864	16.803	21.701	25.941	28.411	30.979	27.317	25.565
Arginine	59.234	85.009	68.474	65.242	41.981	94.464	63.217	116.209	77.733	90.589	75.452	61.877	80.471	54.227	87.737	68.442	74.553	81.300	97.086	73.435
Asparagine	46.517	59.488	50.392	64.150	34.411	69.129	46.019	85.170	55.511	64.766	47.650	48.501	63.457	55.536	76.745	51.015	61.280	70.894	75.808	58.518
Aspartate	20.546	26.985	22.245	24.143	16.969	25.328	19.763	31.840	23.045	24.626	26.318	20.393	23.222	18.606	23.068	22.509	26.063	26.613	26.334	23.214
Citrulline	4.444	7.082	5.249	5.897	3.025	8.508	5.985	10.739	7.223	8.089	5.616	5.620	7.529	5.126	9.135	5.555	5.876	7.634	10.951	5.803
CMP	0.412	0.625	0.457	0.411	0.430	0.810	0.646	0.885	0.712	0.714	0.463	0.404	0.472	0.490	0.511	0.850	0.997	0.782	0.559	0.667
Creatine	8.977	12.535	7.757	13.684	8.192	18.667	13.855	21.050	16.247	16.152	10.771	9.812	9.703	11.290	15.202	16.571	19.265	21.882	18.577	14.309
Creatinine	3.367	4.345	3.641	3.651	2.588	4.803	3.617	6.446	4.701	4.988	4.596	3.422	4.314	3.236	4.804	4.267	4.464	4.749	5.368	4.234
Deoxyuridine	2.032	2.012	2.393	1.772	2.266	2.307	1.830	3.371	2.351	2.935	2.494	1.289	1.678	1.260	1.360	2.047	2.038	1.875	2.343	2.457
DHAP	0.235	0.276	0.252	0.286	0.189	0.736	0.567	0.665	0.653	0.419	0.313	0.297	0.312	0.225	0.284	0.508	0.658	0.526	0.455	0.460
Gluconate	28.172	30.483	26.534	34.230	23.154	35.973	29.191	43.327	32.720	32.862	32.416	24.432	29.663	29.576	29.188	32.165	41.316	39.937	36.432	35.404
Glutamate	137.479	150.199	135.054	175.008	117.902	171.107	137.513	212.772	161.297	160.159	165.870	135.789	148.072	155.480	151.253	170.582	217.704	215.479	186.551	182.677
Glutamine	569.909	879.243	680.128	764.814	456.449	1035.401	702.146	1240.761	880.659	996.157	653.549	594.470	747.647	588.144	931.294	724.545	794.966	913.020	1038.594	738.229
Glutathione-oxidized	13.993	13.908	12.465	13.623	10.578	15.827	12.151	20.685	14.725	15.902	14.944	9.471	10.806	10.370	11.382	13.294	16.384	16.569	17.456	14.320
Glutathione-Reduced	52.439	59.734	63.848	87.102	72.327	87.850	68.322	88.292	81.276	60.404	89.333	73.478	79.346	102.720	76.002	112.891	161.343	142.363	89.018	118.909
Hexose (glucose etc.)	0.711	0.691	0.442	0.664	0.546	0.808	0.488	0.743	0.314	0.698	0.188	0.181	0.327	0.279	0.228	0.194	0.339	0.220	0.242	0.372
Histidine	1.224	1.174	1.011	1.069	0.802	1.892	1.175	1.770	1.368	1.249	1.649	1.322	1.149	1.480	0.921	1.626	2.057	2.228	2.048	2.171
Homocysteic acid	0.363	0.393	0.325	0.327	0.255	0.243	0.224	0.216	0.167	0.183	0.488	0.241	0.402	0.232	0.258	0.290	0.265	0.245	0.343	0.300
Hypoxanthine	28.130	36.369	29.823	34.750	23.145	40.327	28.287	43.993	33.865	31.974	33.737	28.336	30.844	30.834	33.524	31.257	36.475	38.131	36.692	31.207
IMP	0.423	0.586	0.482	0.533	0.454	0.876	0.785	1.351	0.925	0.758	0.296	0.239	0.281	0.288	0.350	0.540	0.529	0.433	0.522	0.252
Inosine	0.306	0.709	0.526	0.525	0.381	18.840	6.114	8.950	6.694	7.633	0.348	0.399	0.716	0.693	1.122	2.670	2.013	1.108	0.902	3.173
Leucine/isoleucine	369.467	462.662	389.992	402.548	279.373	549.120	400.282	689.775	489.859	538.455	431.999	355.541	429.893	334.852	488.616	448.282	498.960	541.513	603.620	483.225
Lysine	8.222	13.106	9.544	10.453	5.292	14.527	10.059	18.874	12.651	15.830	10.644	9.098	12.525	7.691	14.965	10.442	10.134	12.350	16.902	10.522
Methionine	14.107	18.723	15.645	15.753	10.633	21.518	14.612	25.843	18.188	20.402	15.758	12.889	16.064	12.893	18.283	16.104	17.591	18.979	21.598	17.586
N-Ac-glucosamine-1-P	0.232	0.401	0.414	0.546	0.682	1.249	0.827	1.215	1.073	1.539	0.264	0.343	1.426	0.421	0.555	0.994	1.237	0.841	0.683	0.671
Oleic acid	18.919	18.257	20.319	33.577	37.636	167.240	81.364	103.874	88.806	84.883	25.482	18.149	23.007	24.148	44.995	157.257	138.642	90.490	59.175	94.840
Ornithine	18.428	25.899	21.307	20.327	12.710	29.579	19.841	36.748	25.256	29.369	24.872	20.245	26.978	17.276	29.383	23.165	24.860	27.784	33.412	23.623
Palmitic acid	228.033	172.995	175.131	189.217	137.260	295.165	152.346	214.204	174.400	167.558	175.404	122.871	168.247	113.564	125.307	185.186	188.867	160.286	190.966	151.688
Pantothenate	140.238	165.479	142.467	165.582	93.110	215.408	144.411	252.360	172.107	190.294	146.051	146.479	166.283	145.605	197.851	139.370	171.246	181.713	200.937	147.567
Phenylalanine	60.176	78.625	66.112	68.374	45.471	91.435	62.575	108.782	76.039	84.717	67.444	55.386	68.724	53.901	78.117	67.678	78.157	81.655	93.175	75.525
Phenylpyruvate	0.945	1.050	0.944	0.912	0.716	1.280	0.900	1.441	1.108	1.254	1.123	0.827	1.068	0.834	1.189	1.073	1.181	1.267	1.285	1.199
Phosphocreatine	4.811	4.855	4.266	5.543	3.995	3.813	2.984	4.858	3.723	3.139	4.920	3.828	4.602	4.878	4.167	1.788	2.911	2.935	2.589	2.580
Proline	32.995	32.784	30.780	31.076	29.256	32.932	26.220	38.446	32.235	29.137	40.106	30.350	31.906	31.671	29.815	31.766	36.410	37.367	33.126	33.405
Serine	0.257	0.190	0.324	0.475	0.385	0.725	0.217	0.295	0.440	0.535	0.157	0.228	0.287	0.362	0.291	0.336	0.451	0.366	0.339	0.449
Stearic acid	0.894	0.915	0.887	1.022	0.920	0.785	0.801	1.052	0.954	0.919	1.285	0.685	0.665	0.964	1.034	1.111	1.610	1.600	0.932	1.087
Taurine	0.250	0.231	0.227	0.254	0.249	0.469	0.308	0.477	0.410	0.329	0.289	0.264	0.205	0.241	0.228	0.342	0.467	0.479	0.328	0.384
Threonine	7.939	8.946	8.891	8.164	7.509	10.264	7.790	12.615	8.734	8.933	10.748	8.065	9.331	9.296	8.143	9.026	12.372	11.887	11.453	9.298
Tryptophan	0.892	1.475	1.218	1.527	1.628	6.895	4.524	4.958	4.832	4.851	1.143	1.361	0.980	0.944	1.696	7.399	6.169	4.327	2.697	4.563
Tyrosine	42.896	40.884	46.237	33.661	45.235	44.995	33.708	49.426	39.405	33.774	49.886	31.463	35.129	40.066	21.849	43.001	62.353	49.321	40.247	49.400
UDP	11.990	11.491	12.625	12.337	11.656	14.589	12.074	20.358	14.560	14.210	17.146	11.837	22.425	15.376	13.930	12.104	18.017	16.645	13.687	15.184
UDP-D-glucose	1.121	0.944	1.024	1.033	1.060	1.208	0.987	1.573	1.059	1.012	1.149	0.872	1.013	1.164	0.969	1.098	1.595	1.480	1.156	1.326
UDP-D-glucuronate	0.138	0.035	0.052	0.029	0.099	0.064	0.128	0.173	0.138	0.115	0.115	0.029	0.091	0.015	0.061	0.081	0.037	0.019	0.028	0.012
UDP-N-Ac-D-glucosamine	2.676	3.539	3.189	4.100	4.694	4.998	4.554	6.466	5.448	5.634	3.851	3.244	4.126	4.063	5.689	9.568	12.050	10.269	7.012	10.067
UMP	0.039	0.108	0.106	0.092	0.008	0.121	0.105	0.187	0.041	0.063	0.095	0.141	0.109	0.156	0.086	0.032	0.228	0.131	0.058	0.096
UTP	1.273	1.029	1.381	1.277	1.408	1.502	1.268	1.616	1.603	1.219	1.238	0.901	1.069	1.058	0.804	1.269	1.400	0.914	1.028	1.201
Valine	0.823	1.444	1.627	1.413	0.600	1.847	1.101	2.686	0.840	1.880	1.947	0.903	1.682	1.079	1.565	1.007	2.532	1.301	2.165	2.076
Xanthine	0.415	0.342	0.268	0.254	0.452	0.973	0.024	0.776	0.027	0.513	0.175	0.279	0.484	0.178	0.341	0.612	0.842	0.415	0.448	0.395
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem CID
3-Phospho-serine	106
Acetylphosphate	186
Alanine	602
Arginine	6322
Asparagine	6267
Aspartate	5960
Citrulline	9750
CMP	6131
Creatine	586
Creatinine	588
Deoxyuridine	13712
DHAP	668
Gluconate	10690
Glutamate	33032
Glutamine	5961
Glutathione-oxidized	975
Glutathione-Reduced	124886
Hexose (glucose etc.)	206
Histidine	6274
Homocysteic acid	92117
Hypoxanthine	135398638
IMP	135398640
Inosine	135398641
Leucine/isoleucine	6106
Lysine	5962
Methionine	876
N-Ac-glucosamine-1-P	440272
Oleic acid	445639
Ornithine	6262
Palmitic acid	985
Pantothenate	6613
Phenylalanine	6140
Phenylpyruvate	997
Phosphocreatine	9548602
Proline	145742
Serine	5951
Stearic acid	5281
Taurine	1123
Threonine	6288
Tryptophan	6305
Tyrosine	6057
UDP	6031
UDP-D-glucose	439156
UDP-D-glucuronate	17473
UDP-N-Ac-D-glucosamine	445675
UMP	6030
UTP	6133
Valine	6287
Xanthine	1188
METABOLITES_END
#END