#METABOLOMICS WORKBENCH araskind_20200609_095708 DATATRACK_ID:2050 STUDY_ID:ST001398 ANALYSIS_ID:AN002337
VERSION                          	1
CREATED_ON                       	12-15-2022
#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
PR:DOI                           	http://dx.doi.org/10.21228/M8VM30
#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
ST:SUBMIT_DATE                   	2020-06-08
#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           	-	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
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           	-	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           	-	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
#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_FILENAME  	SP_A043_TCA_Plus_20170713.PDF
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC NH2 chromatography
CH:INSTRUMENT_NAME               	Agilent 1200
CH:COLUMN_NAME                   	Phenomenex Luna NH2 (150 x 2.1mm,3um)
CH:SOLVENT_A                     	100% water; 5mM ammonium acetate, pH 9.9, adjust with ammonium hydroxide
CH:SOLVENT_B                     	100% acetonitrile
CH:CHROMATOGRAPHY_TYPE           	HILIC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6520 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	Quantitative data analysis using Agilent Quant software
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	pmol/ug
MS_METABOLITE_DATA_START
Samples	S00034911	S00034912	S00034913	S00034914	S00034915	S00034906	S00034907	S00034908	S00034909	S00034910	S00034901	S00034902	S00034903	S00034904	S00034905	S00034896	S00034897	S00034898	S00034899	S00034900
Factors	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	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: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: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	
2PG/3PG	27.4510	39.6060	31.7370	29.0210	38.0850	16.6790	19.4750	23.6550	29.9100	24.1940	59.7040	18.5540	27.3730	35.5190	44.2580	23.2440	20.3880	27.3620	37.9700	29.5050
6PG	4.6510	7.0150	6.7770	4.2470	5.0140	5.4790	3.5020	3.0160	3.9540	4.1160	3.9790	3.3930	4.9080	4.0180	4.3440	4.3580	4.3940	4.2140	4.3560	3.7720
aCoA	0.1420	0.3370	0.2340	0.1370	0.1920	0.1450	0.0770	0.0780	0.0800	0.0540	0.2720	0.1500	0.2600	0.1840	0.1420	0.1110	0.0820	0.1500	0.0590	0.1810
ADP	31.1650	38.6330	34.2140	26.9150	42.5760	15.0420	13.1440	12.2020	15.5120	14.9540	23.3080	17.5970	22.6290	21.6180	20.4510	12.5680	13.5450	15.4150	16.0790	19.5830
AMP	13.2440	11.4070	8.3610	5.4570	8.7120	2.5320	2.7010	2.1910	2.1860	3.3400	12.8740	8.3790	9.4700	9.1500	9.1540	2.0310	3.0570	2.6890	3.2220	3.3980
ATP	295.5940	440.1180	342.2850	271.0910	349.3340	357.4130	211.3720	241.9770	281.1910	146.9140	316.5050	237.9220	353.4370	285.7570	240.5760	302.1580	268.3730	325.2010	236.3850	321.6820
CIT/ICIT	86.7050	122.1870	125.9660	107.6790	116.9010	120.7810	92.4480	161.9040	115.2880	119.7810	100.8560	78.5490	111.8610	101.6510	97.9330	88.2860	77.0560	87.7450	96.7030	87.5100
E4P	12.6290	20.2430	19.1470	25.4870	14.8890	15.3820	11.8370	16.6950	7.7100	20.7860	24.8100	16.1670	37.8160	25.5000	25.8870	23.3110	16.5300	17.5810	16.7010	20.6010
F6P/G6P	38.5800	50.8180	43.0100	27.3080	43.2630	15.3970	13.5720	15.3330	16.2300	21.9710	22.0650	17.4470	25.1460	21.1210	22.6950	12.1570	14.4730	14.0160	16.1210	19.3210
FAD	0.0400	0.4280	0.2690	0.1110	0.1660	0.1560	0.2740	0.2030	0.2920	0.1420	0.2330	0.1980	0.3680	0.0800	0.1220	0.0750	0.2230	0.1620	0.1790	0.0170
FBP	15.3300	17.5280	12.4010	12.5570	15.5710	14.0410	11.2150	11.0340	12.5010	9.4180	18.9110	14.1720	18.5840	16.7490	15.0110	16.0400	13.4780	16.5430	15.2480	16.8190
GDP	5.7410	7.9100	6.4090	5.0470	9.5940	3.1320	2.4370	2.1910	2.7420	2.2470	4.8720	3.2050	3.8650	4.4160	3.6690	2.5130	2.5960	3.1140	2.6130	4.0020
Gl-OH3P	8.3040	10.4410	11.5880	10.4250	11.4500	8.5790	6.6250	5.9520	7.4920	5.1270	10.0240	6.2100	9.6410	7.4470	6.9540	6.4020	5.6520	5.0960	5.6290	4.1440
Glyceraldehyde3P	88.0260	124.7040	80.2500	77.1160	93.8410	48.7410	38.7230	42.8360	44.2140	49.2890	148.0530	106.6440	125.6590	117.6040	75.3420	32.5180	37.4270	46.0590	48.5420	37.1470
GMP	2.6500	2.1050	1.3390	1.1320	1.5970	0.7630	0.4950	0.6050	0.4760	0.7630	2.2990	1.5290	2.1550	1.5970	1.7690	0.5850	0.5500	0.4790	0.5470	0.7040
GTP	74.0610	104.0910	89.2280	78.4840	83.2110	87.6800	54.4770	65.2120	65.5390	48.9550	80.4850	59.6600	94.8500	74.6880	67.7220	68.5000	67.0520	74.8030	59.7390	68.2320
LAC	195.4800	201.7000	227.1700	250.0710	203.6220	204.9050	178.4740	213.6440	155.8740	246.3790	282.9180	183.2050	321.0230	230.2730	274.7250	190.2030	222.0690	192.7600	188.7580	125.7440
MAL	55.1040	69.4850	67.6350	62.1960	62.4070	47.0340	40.8320	54.5160	45.5870	50.8680	60.3260	44.2930	71.2040	54.2990	51.9520	45.1590	43.2450	46.1900	53.6120	39.2440
NAD	8.3740	12.9770	13.0520	11.6970	11.8290	12.0160	8.5370	9.8560	10.9390	9.7890	9.8830	7.3090	11.9000	8.9480	8.7670	9.2120	9.7550	9.5230	11.6960	8.2580
NADH	20.4350	23.2920	13.7170	6.4070	7.5540	9.9700	12.3080	10.0260	10.1120	7.7020	41.1780	27.6350	40.3110	33.0650	28.4580	13.7780	14.8450	14.0640	19.2540	15.4690
NADP	0.4010	0.5270	0.5280	0.5410	0.6230	0.9510	0.4930	0.5410	0.5690	0.3330	0.4310	0.3820	0.5700	0.5110	0.3340	0.7200	0.5340	0.4380	0.4300	0.4760
NADPH	1.2550	1.7240	0.5390	0.1310	0.2050	0.5170	0.1380	0.3310	0.3060	0.2590	0.9860	0.4880	0.5280	0.9560	0.4830	0.3280	0.0780	0.7120	0.5530	1.8740
PEP	1.5000	3.3830	3.1630	2.1390	2.1050	2.5340	2.1310	2.6100	3.3970	2.3820	2.4180	1.3370	3.1190	2.4160	2.0710	1.8270	2.0380	1.7480	3.3830	2.0650
R5P/X5P	5.8990	6.5740	4.2630	3.7620	3.7940	2.9610	3.6290	3.6710	2.9330	3.7450	7.8980	6.1920	9.1060	8.3820	6.9150	3.0390	3.1840	4.1660	4.3450	5.2850
s7P	2.6470	3.4630	3.0930	2.3730	2.6650	3.3100	1.7830	1.8810	2.3760	2.7740	2.3170	1.8800	2.8990	2.2860	2.9730	2.0030	2.1840	1.9690	2.5260	2.6940
SUC	79.7590	101.4660	106.1770	99.8010	85.9510	142.2460	105.4190	114.6590	120.9290	134.6100	144.9480	99.0200	151.9490	113.1550	110.1520	107.0110	129.3630	105.5710	137.7640	85.6480
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
2PG/3PG	724								
6PG	91493								
aCoA	444493								
ADP	6022								
AMP	6083								
ATP	5957								
CIT/ICIT	311								
E4P	122357								
F6P/G6P	5958								
FAD	46906035								
FBP	21125049								
GDP	135398619								
Gl-OH3P	754								
Glyceraldehyde3P	729								
GMP	135398631								
GTP	135398633								
LAC	612								
MAL	525								
NAD	15938971								
NADH	439153								
NADP	15938972								
NADPH	22833512								
PEP	1005								
R5P/X5P	77982								
s7P	165007								
SUC	5988								
METABOLITES_END
#END