#METABOLOMICS WORKBENCH araskind_20170619_182621 DATATRACK_ID:1053 STUDY_ID:ST000749 ANALYSIS_ID:AN001175 PROJECT_ID:PR000540
VERSION             	1
CREATED_ON             	July 4, 2017, 1:18 pm
#PROJECT
PR:PROJECT_TITLE                 	Amniotic fluid metabolomics
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Pregnant rats were exposed to phthalate (DEHP) or control via diet and amniotic
PR:PROJECT_SUMMARY               	fluid was collected from amnions of treated and untreated rats
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                   	Rat amniotic fluid metabolomics
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Pregnant rats were treated for 5 days with 100mg/kg/day DEHP or vehicle control
ST:STUDY_SUMMARY                 	(corn oil) via a wafer which the rats consumed orally. After the fifth
ST:STUDY_SUMMARY                 	treatment, rats were euthanized and uterine horns were dissected. Amniotic fluid
ST:STUDY_SUMMARY                 	was collected from the gestational sac via syringe and collected into 1.5mL
ST:STUDY_SUMMARY                 	tubes. Tubes were then stored at -80 celsius
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                    	2
ST:TOTAL_SUBJECTS                	2
#SUBJECT
SU:SUBJECT_TYPE                  	Rat
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10114
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0016256	S00026010	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	SU0016256	S00026011	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	SU0016257	S00026012	Treatment:DEHP	
SUBJECT_SAMPLE_FACTORS           	SU0016257	S00026013	Treatment:DEHP	
#COLLECTION
CO:COLLECTION_SUMMARY             	-
#TREATMENT
TR:TREATMENT_SUMMARY              	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY             	-
SP:SAMPLEPREP_PROTOCOL_FILENAME   	A003 - Untargeted Metabolomics.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A003 - Untargeted Metabolomics.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6530 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	S00026010	S00026011	S00026012	S00026013
Factors	Treatment:Control	Treatment:Control	Treatment:DEHP	Treatment:DEHP
1-METHYLADENOSINE (M+CL)-	2215.2122	2973.5007	2238.6082	2965.3179
16:0 LYSO PC (M+CL)-	12399.976	33248.56	28443.46	25921.172
16:0-18:0 PC (M+CL)-	12125.471	20490.023	15518.594	14839.021
18:0 LYSO-PE (M-H)-	18525.955	50007.645	34315.45	23735.3
2-DEOXY-D-GLUCOSE (M+CL)-	123558.84	142520.62	134175.44	119824.5
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	178030.58	176966.22	176469.84	196870.16
2-METHYLMALEIC ACID #2 (M-H)-	46802.715	59766.945	63363.68	58841.594
24:0 SM (D18:1/24:0) (M+CL)-	27184.557	26328.906	27512.3	30333.83
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	44495.977	72456.61	54197.246	67149.69
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	311364.22	485938	418890.38	432543.97
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	750523.8	683631.6	904172.4	1169471.4
3-UREIDOPROPIONIC ACID (M-H)-	28027.895	30850.555	41592.805	32626.176
4-ACETAMIDOBUTANOIC ACID (M-H)-	31929.328	51885.863	41035.207	36904.79
4-HYDROXYBENZOIC ACID (M-H)-	11332.892	12222.311	8846.201	10800.789
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	1463403.9	1272891.4	1808964.5	2395294.5
5'-METHYLTHIOADENOSINE (M+CL)-	40511.965	66819.13	55648.234	36743.41
5-OXOPROLINE (M-H)-	953568.44	683300.9	739639.44	881482.25
ADENOSINE (M+CL)-	42509.055	54474.01	33979.56	56905.66
ADIPIC ACID (M-H)-	7962.631	11777.991	4207.497	15532.754
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-	39499.367	43694.707	58065.87	65523.098
ARABITOL (M+CL)-	4594.655	3146.8853	3391.9485	4548.468
ARACHIDONIC ACID (M-H)-	199574.75	304864.56	287192.16	251921.33
AZELAIC ACID (M-H)-	4832.8555	5905.05	5072.5093	11163.008
BENZOIC ACID (M-H)-	15686.103	23239.586	25757.66	32574.139
BIOTIN (M-H)-	10321.559	16150.748	7705.5376	6097.2153
CIS-ACONITIC ACID (M-H)-	25449.504	58537.418	72697.625	28972.422
CITRAMALIC ACID (M-H)-	57387.027	41974.02	58632.445	77593.37
CITRIC ACID (M-H)-	775639.1	837614.3	1175762.2	1086124.4
DEOXYCYTIDINE (M+CL)-	16795.453	28384.555	29220.98	16566.979
DEOXYURIDINE (M+CL)-	2091947.5	4087669.5	3171398.5	1942965.2
DEOXYURIDINE (M-H)-	77096.234	143406.6	114986.47	76220.984
DOCOSAHEXAENOIC ACID (M-H)-	608942.94	729297.8	634502.56	594839.4
EPIBRASSINOLIDE [ISTD] (M+CL)-	228235.75	244510.52	255453.78	283096.44
GLUCONIC ACID (M-H)-	50702.434	49427.887	51599.445	57927.82
GLUCOSE (M+CL)-	1503104.1	1473520.1	1551322.2	1132063.4
GLUTARIC ACID (M-H)-	14781.138	19263.287	22873.559	21066.236
GLYCERIC ACID (M-H)-	32279.79	30247.168	25841.953	39474.85
HEPTADECANOIC ACID (M-H)-	6726.357	6531.4805	6759.313	6564.2886
HIPPURIC ACID (M-H)-	6364.9336	13537.85	7183.9346	8497.642
HYODEOXYCHOLIC ACID (M-H)-	602414.25	629815.75	615240.6	597530.7
ISOCITRIC ACID (M-H)-	717880.56	868586.3	1129827.9	1295796.1
ISOLEUCINE (M-H)-	1082897.9	1195131.8	1435912.8	1168615.4
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	58882.066	65900.734	69185.484	74315.56
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	54555.113	62914.992	72644.414	74535.555
LINOLEIC ACID (M-H)-	19319.107	24918.547	23323.441	21802.902
LYSINE (M-H)-	4477.662	5751.9097	7470.6743	3573.12
MALEIC ACID (M-H)-	69796.55	88661.69	79505.03	79563.125
MALIC ACID (M-H)-	130369.22	181772.16	154503.9	158707.92
METHYL BETA-D-GALACTOSIDE (M+CL)-	27459.2	31063.2	31845.252	27964.857
MEVALONIC ACID (M-H)-	378743.9	420192.94	268591.3	289072.88
MYRISTIC ACID (M-H)-	12731.647	13732.985	14612.687	13798.173
N-ACETYL-D-GLUCOSAMINE (M+CL)-	306008.06	210881.75	274406.94	248774.03
N-ACETYL-L-ALANINE (M-H)-	211761.52	192026.22	197780.97	190769.52
N-ACETYL-L-LEUCINE (M-H)-	6414.755	7728.1953	8521.7295	7182.7075
N-ACETYL-L-PHENYLALANINE (M-H)-	8621.181	12154.573	7837.0845	7334.88
N-ACETYLGLYCINE (M-H)-	18988.379	21006.924	20923.127	17667.54
N-ACETYLNEURAMINIC ACID (M-H)-	214499.9	172867.81	169256.3	187994.88
O-SUCCINYL-L-HOMOSERINE (M-H)-	15880.667	17676.488	16704.61	13606.58
OLEIC ACID (M-H)-	49393.207	56419.656	64546.992	53598.77
OROTIC ACID (M-H)-	102015.414	160133.88	207554.48	140513.11
OXALOACETIC ACID (M-H)-[-H2O]	52838.387	53737.98	60214.676	44712.113
PALMITIC ACID (M-H)-	100946.28	97583.12	109507.51	104069.336
PALMITOLEIC ACID (M-H)-	8411.177	9117.399	11917.25	8511.666
PANTOTHENIC ACID (M+CL)-	1608769.6	2092371.2	1668594.9	1574895.2
PANTOTHENIC ACID (M-H)-	4533262	6072063	4560863.5	4264633.5
PHENYLALANINE (M-H)-	3677087.8	5061324.5	5075900	3953790.8
PTERIN (M-H)-	25016.123	46853.758	36378.742	33080.45
PYRUVIC ACID (M-H)-	38672.65	34270.777	28398.69	48256.17
RIBITOL (M+CL)-	427277.12	583331.8	595126.2	469384
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-	6517.2173	6573.7773	7470.86	6884.84
SALICYLATE #2 (M-H)-	71017.11	77443.12	93471.875	111633.23
STEARIC ACID (M-H)-	108256.97	105623.17	119055.89	105318.88
SUCCINIC ACID (M-H)-	501773.88	757069.1	548299.8	635311.8
SUCROSE (M+CL)-	4058.3506	3355.3206	2597.871	3404.2844
THYMIDINE (M+CL)-	309847.06	734265.8	522595.6	291170.75
THYMIDINE (M-H)-	9865.981	20861.752	15436.502	8216.372
TRANS-ACONITIC ACID (M-H)-	123482.2	238979.38	291429.62	153368.42
TRYPTOPHAN (2M-H)-	99778.28	153551.31	142780.92	118312.56
TRYPTOPHAN (M-H)-	470466.3	645233.56	613618.5	562610.44
TYROSINE (M-H)-	197251.12	199224.58	225166.31	178218.45
URIC ACID (M-H)-	304547.75	289557.2	400042.28	172571.45
URIDINE (M+CL)-	5922846	10700000	7884783.5	5077067
URIDINE (M-H)-	274611.97	412473.97	377292.3	293920.12
URIDINE-5-MONOPHOSPHATE (M-H)-	3594.2593	5341.686	9998.429	3917.4404
XANTHINE (M-H)-	482043.22	538685	403831.7	471411.8
ZEATIN [ISTD] (M+CL)-	504246.12	544496.4	530337.7	625482.5
ZEATIN [ISTD] (M-H)-	156773.44	160183.39	150331.94	197156.98
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
1-METHYLADENOSINE (M+CL)-	281.1132	2.992		27476
16:0 LYSO PC (M+CL)-	495.3334	22.265		460602
16:0-18:0 PC (M+CL)-	761.5963	25.507		18631368
18:0 LYSO-PE (M-H)-	481.3182	22.655		9547068
2-DEOXY-D-GLUCOSE (M+CL)-	164.0687	0.679		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.0629	3.477		853180
2-METHYLMALEIC ACID #2 (M-H)-	130.0267	2.429		643798
24:0 SM (D18:1/24:0) (M+CL)-	814.6963	27.911		44260127
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	182.0578	3.695		440177
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	162.0521	1.528		1662
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.063	4.42		440877
3-UREIDOPROPIONIC ACID (M-H)-	132.0516	0.881		111
4-ACETAMIDOBUTANOIC ACID (M-H)-	145.0733	1.78		18189
4-HYDROXYBENZOIC ACID (M-H)-	138.0316	4.065		135
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0632	4.819		70
5'-METHYLTHIOADENOSINE (M+CL)-	297.0902	4.435		439176
5-OXOPROLINE (M-H)-	129.0424	1.182		7405
ADENOSINE (M+CL)-	267.0962	1.749		60961
ADIPIC ACID (M-H)-	146.0607	3.557		196
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-	104.0473	1.631		440873
ARABITOL (M+CL)-	152.0661	0.673		94154
ARACHIDONIC ACID (M-H)-	304.2415	22.705		444899
AZELAIC ACID (M-H)-	188.105	10.809		2266
BENZOIC ACID (M-H)-	122.0366	4.944		243
BIOTIN (M-H)-	244.0883	6.301		11966127
CIS-ACONITIC ACID (M-H)-	174.0168	1.455		643757
CITRAMALIC ACID (M-H)-	148.0365	1.409		441696
CITRIC ACID (M-H)-	192.0276	1.03		311
DEOXYCYTIDINE (M+CL)-	227.0924	0.92		13711
DEOXYURIDINE (M+CL)-	228.0753	1.579		13712
DEOXYURIDINE (M-H)-	228.0745	1.537		13712
DOCOSAHEXAENOIC ACID (M-H)-	328.2417	22.684		445580
EPIBRASSINOLIDE [ISTD] (M+CL)-	480.3462	19.909		115196
GLUCONIC ACID (M-H)-	196.0579	0.69		10690
GLUCOSE (M+CL)-	180.064	0.666		5793
GLUTARIC ACID (M-H)-	132.0423	2.027		743
GLYCERIC ACID (M-H)-	106.0266	0.801		439194
HEPTADECANOIC ACID (M-H)-	270.2561	22.993		10465
HIPPURIC ACID (M-H)-	179.058	4.812		464
HYODEOXYCHOLIC ACID (M-H)-	392.2964	22.881		5283820
ISOCITRIC ACID (M-H)-	192.0273	0.797		5318532
ISOLEUCINE (M-H)-	131.0941	1.515		6306
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0846	3.538		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0447	5.313		227
LINOLEIC ACID (M-H)-	280.2409	22.749		5280450
LYSINE (M-H)-	146.1054	0.51		5962
MALEIC ACID (M-H)-	116.0113	0.978		444266
MALIC ACID (M-H)-	134.0214	0.81		222656
METHYL BETA-D-GALACTOSIDE (M+CL)-	194.0802	0.735		94214
MEVALONIC ACID (M-H)-	148.0731	1.576		439230
MYRISTIC ACID (M-H)-	228.2089	22.447		11005
N-ACETYL-D-GLUCOSAMINE (M+CL)-	221.0907	0.676		446101
N-ACETYL-L-ALANINE (M-H)-	131.0572	1.44		88064
N-ACETYL-L-LEUCINE (M-H)-	173.1048	7.186		75619
N-ACETYL-L-PHENYLALANINE (M-H)-	207.0883	7.738		74839
N-ACETYLGLYCINE (M-H)-	117.0421	0.877		1097
N-ACETYLNEURAMINIC ACID (M-H)-	309.1053	0.676		444885
O-SUCCINYL-L-HOMOSERINE (M-H)-	219.0713	0.96		439406
OLEIC ACID (M-H)-	282.2566	22.926		445639
OROTIC ACID (M-H)-	156.0171	0.857		967
OXALOACETIC ACID (M-H)-[-H2O]	132.0033	0.513		970
PALMITIC ACID (M-H)-	256.2408	22.838		985
PALMITOLEIC ACID (M-H)-	254.225	22.618		445638
PANTOTHENIC ACID (M+CL)-	219.1114	3.271		6613
PANTOTHENIC ACID (M-H)-	219.1114	3.279		6613
PHENYLALANINE (M-H)-	165.0791	2.451		6140
PTERIN (M-H)-	163.0522	1.474		73000
PYRUVIC ACID (M-H)-	88.0164	0.729		1060
RIBITOL (M+CL)-	152.0661	0.673		94154
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-	384.1185	1.463		439155
SALICYLATE #2 (M-H)-	138.0317	8.262		338
STEARIC ACID (M-H)-	284.2724	23.185		5281
SUCCINIC ACID (M-H)-	118.0265	1.33		1110
SUCROSE (M+CL)-	342.1222	0.672		5988
THYMIDINE (M+CL)-	242.0911	2.751		5789
THYMIDINE (M-H)-	242.0906	2.74		5789
TRANS-ACONITIC ACID (M-H)-	174.0165	1.231		444212
TRYPTOPHAN (2M-H)-	204.088	3.537		6305
TRYPTOPHAN (M-H)-	204.0923	3.538		6305
TYROSINE (M-H)-	181.0736	1.272		6057
URIC ACID (M-H)-	168.0283	0.99		1175
URIDINE (M+CL)-	244.0707	1.325		6029
URIDINE (M-H)-	244.0702	1.365		6029
URIDINE-5-MONOPHOSPHATE (M-H)-	324.0362	0.859		6030
XANTHINE (M-H)-	152.0333	1.249		1188
ZEATIN [ISTD] (M+CL)-	219.1127	3.826		449093
ZEATIN [ISTD] (M-H)-	219.1123	3.829		449093
METABOLITES_END
#END