#METABOLOMICS WORKBENCH araskind_20170619_182621 DATATRACK_ID:1053 STUDY_ID:ST000749 ANALYSIS_ID:AN001174 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                      	POSITIVE
#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-METHYLXANTHINE (M+H)+	7677008.5	7875418.5	7831233.5	6784106.5
1-METHYLXANTHINE (M+NA)+	194307.34	200719.56	191861.3	161203.23
16:0 LYSO PC (M+H)+	1463425.8	2618192	2194351.2	1007924.8
16:0 LYSO PC (M+NA)+	1639168.6	2244453.2	2067808	1186618.8
16:0-18:0 PC (M+H)+	270744.62	402553.2	235127.8	161929.38
16:0-18:0 PC (M+NA)+	70035.36	190468.39	143814.73	71059.695
18:0 LYSO-PE (M+H)+	70446.15	123976.16	94405.33	57791.035
18:0 LYSO-PE (M+NA)+	39155.36	65903.164	51428.797	32357.725
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+	25678.531	25461.467	21035.918	23454.24
2-DEOXY-D-GLUCOSE (M+NA)+	101344.81	106122.12	82102.836	82530.91
2-HYDROXYBUTYRIC ACID (M+NA)+	21382.764	19739.367	24842.73	29695.084
20:0 LYSO PC (M+NA)+	5307.899	6214.499	5254.781	5969.2773
3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+	26396.16	45372.51	30735.152	20595.545
3-AMINOISOBUTYRIC ACID (M+H)+[-H2O]	48204.92	58548.207	50032.363	33728.324
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]	9551.083	14851.685	7395.877	6890.384
3-METHOXYTYROSINE (M+H)+	86224.01	82752.82	68328.37	57358.258
3-METHYLXANTHINE (M+H)+	67500000	69300000	68900000	60300000
4-ACETAMIDOBUTANOIC ACID (M+NA)+	233364.56	270810.16	246020.8	178546.56
4-QUINOLINECARBOXYLIC ACID #2 (M+H)+	22684.658	22448.678	19997.566	18716.451
5'-METHYLTHIOADENOSINE (M+H)+	429249.34	589504.44	514418.34	327360.12
5'-METHYLTHIOADENOSINE (M+NA)+	4196.5566	5863.1533	4261.2993	3327.1987
5-AMINOLEVULINIC ACID (M+NA)+	37253.42	34363.51	22031.902	49781.027
5-HYDROXYTRYPTOPHAN (M+H)+	89368.53	110952.43	85442.96	92922.82
5-OXOPROLINE (M+H)+	855833.06	685404.8	720658.56	794804.4
5-VALEROLACTONE (M+H)+	35062.117	30472.207	33991.848	43709.812
ACETAMINOPHEN (TN TYLENOL) (M+H)+	16992.375	16876.746	17485.332	16530.773
ACETAMINOPHEN (TN TYLENOL) (M+NA)+	9732.269	8868.506	10786.123	8764.742
ADENOSINE (M+H)+	373002.94	395013.62	291462.88	336502.2
ADENOSINE 5'-MONOPHOSPHATE (M+H)+	26119.258	62587.02	17922.934	28113.297
ADIPIC ACID (M+H)+	25942.338	25232.92	20491.072	21759.36
ADIPIC ACID (M+NA)+	8648.907	8050.37	7757.3735	10367.684
ALLANTOIN (M+H)+	7824.223	8410.143	7384.3545	6583.844
ALPHA-LINOLENIC ACID (M+NA)+	186020.61	181783.56	186925.34	211471.44
ALPHA-TOCOPHEROL (M+H)+	40538.2	28492.287	5904.122	18952.312
ASPARAGINE (M+H)+	47872.96	40479.46	41973.312	41780.06
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+	3821.9663	3001.758	2539.1152	4806.588
BIOTIN (M+H)+	135227.61	178224.31	76043.99	57902.293
BIOTIN (M+NA)+	62088.45	85470.016	35458.914	25075.316
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	47585.164	55747.312	47778.168	45245.26
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	483070.47	610033.6	453150.7	414133.22
CARNITINE (M+H)+	610160.9	510958.5	270214.97	305725.44
CHOLESTEROL (M+H)+[-H2O]	689323.44	940431.94	156882.47	61570.98
CHOLINE M+	14413.229	13503.528	5951.309	4910.202
CHOLINE PHOSPHATE (M+H)+	12489.513	9493.157	7662.808	7465.8726
CITRIC ACID (M+NA)+	161402.48	141971.55	161151.89	294806.6
CITRULLINE (M+H)+	13773.951	9327.679	25397.578	9830.38
CREATININE (M+H)+	26129.53	30111.414	18534.324	22991.824
CREATININE (M+NA)+	5346.0615	8447.306	4811.8677	6631.903
CYSTATHIONINE (M+H)+	12905.239	15047.627	13433.712	13740.76
CYSTATHIONINE (M+NA)+	5124.32	2211.5383	2573.1064	2425.5447
CYSTEIC ACID (M+H)+	13794.651	13707.733	6751.491	12337.911
CYSTINE (M+NA)+	3027.081	3360.7783	2093.4353	3077.6375
CYTIDINE (2M+H)+	3273.0562	7441.705	4565.339	1885.2131
CYTIDINE (M+H)+	64807.24	99812.914	76916.984	48802.656
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+	2969.0857	2696.6526	2228.7063	2332.501
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+NA)+	1994.9211	971.74176	2110.698	1034.6464
D-GLUCOSAMINE (M+H)+	42239.297	24751.105	41268.9	32846.613
DEOXYCYTIDINE (2M+H)+	379305.75	613888.25	572368.6	193179.69
DEOXYCYTIDINE (2M+NA)+	85788.43	78476.3	60991.074	42429.043
DEOXYCYTIDINE (M+H)+	116290.91	163936.66	149256.84	73694.08
DEOXYCYTIDINE (M+NA)+	167542.08	147250.22	116163.75	104491.945
DEOXYURIDINE (M+NA)+	160859.2	239957.12	186986.75	113500.83
DESMOSTEROL (M+H)+[-H2O]	25534.2	37383.598	4298.1714	10486.354
DUMP (M+H)+	12822.063	14745.921	14601.571	14261.159
ELAIDIC ACID (M+NA)+	61931.402	56840.844	76031.87	59034.86
EPIBRASSINOLIDE [ISTD] (M+H)+	2916712.5	2525213.2	2485485.5	2489722.5
EPIBRASSINOLIDE [ISTD] (M+NA)+	2199588.5	1982559.9	1956288.5	1948691.6
ETHYLMALONIC ACID (M+NA)+	12329.359	18950.576	16537.348	12847.027
GLUCOSE (2M+NA)+	38109.88	28984.186	26778.43	32336.957
GLUTAMIC ACID (M+H)+	6486.49	4509.2144	5753.7812	3517.3657
GLUTAMINE (M+NA)+	31893.04	37821.17	28953.67	33051.84
GLUTARIC ACID (M+NA)+	10961.746	18594.13	21532.879	15887.128
GLUTARYLCARNITINE (*) (M+H)+	30922.002	33973.938	37266.92	22375.867
GLYCEROL MYRISTATE (M+NA)+	49130.23	35031.793	40793.035	48097.418
GUANINE (M+H)+	149511.22	229790.53	209088.12	116253.22
HEXANOYLCARNITINE (*) M+	26015.39	22055.639	14949.254	16185.903
HISTAMINE (M+H)+	115864.55	104963.12	90349.59	114786.42
HISTAMINE (M+NA)+	8900.228	11845.855	3162.3713	8541.022
HOMOCYSTEINE (M+H)+	4509.531	5179.9053	6386.8325	6213.3057
HOMOGENTISIC ACID (M+H)+	255471.06	184226.58	201914.03	373896.6
HOMOGENTISIC ACID (M+H)+[-H2O]	49983.96	45611.906	41283.51	51644.242
HOMOSERINE (M+NA)+	11029.893	9879.199	8396.362	12826.938
HYPOXANTHINE (M+H)+	340597.66	558010.9	352943.78	225491.47
HYPOXANTHINE (M+NA)+	346294.53	390220.34	214042.3	206422.08
INDOLE-3-ACETIC ACID (M+H)+	38595.984	34800.965	27184.191	24653.596
INDOLE-3-ACETIC ACID (M+NA)+	28733.658	27082.934	21517.521	19056.443
INOSINE (M+H)+	7906.258	16326.229	8693.656	10241.805
INOSINE (M+NA)+	27073.123	43858.72	23077.672	31891.145
ISO-BUTYRYLCARNITINE (*) (M+H)+	1682736.4	1184257.1	806433.5	742976.9
ISOLEUCINE (M+H)+	100000000	103000000	106000000	92300000
ISOLEUCINE (M+NA)+	1445632.1	1383589	1447966.9	1328951.9
ISOVALERYLCARNITINE (*) (M+H)+	216193.42	199429.4	140863.52	137702.2
KYNURENIC ACID (M+H)+	73796.25	49897.85	29713.084	85693.96
KYNURENINE (M+H)+	2941220	3217164	2498766.2	1704720.1
KYNURENINE (M+NA)+	60899.668	62778.105	48693.08	35828.355
L-ARGININE (M+H)+	124683.57	140588.98	179675.14	160392.84
L-ARGININE (M+NA)+	73705.59	72530.47	89816.65	80437.94
L-HISTIDINE (M+H)+	14165.598	16762.018	19843.92	12614.035
L-HISTIDINE (M+NA)+	12630.826	13112.39	12482.696	8870.253
L-METHIONINE SULFOXIMINE (M+NA)+	337889.53	376639.3	190449.97	367740.12
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	4681102.5	4027135.5	4161669	4246034.5
LEUKOTRIENE B4 (M+H)+	8219.163	10345.433	11440.844	8720.74
LINOLEOYLCARNITINE (*) (M+H)+	6595.103	10997.583	5399.4883	6320.6445
LYSINE (M+H)+	919892.94	971598.6	1068556.9	727264.75
LYSINE (M+NA)+	240690.3	245377.19	285814.1	194947.22
MALIC ACID (M+NA)+	6305.985	8186.8984	5500.447	11237.209
METHIONINE (M+H)+	19000000	20900000	20000000	15900000
METHYL BETA-D-GALACTOSIDE (M+NA)+	50207.25	51816.22	52494.457	46859.31
MEVALONIC ACID (M+NA)+	36034.566	24621.592	28620.154	30888.107
MYRISTOYLCARNITINE (*) (M+H)+	10020.219	8119.0884	7494.942	6776.117
N-ACETYL-ASPARTIC ACID (M+NA)+	4627.258	7339.7373	4461.07	10166.639
N-ACETYL-D-GLUCOSAMINE (M+NA)+	79736.41	82941.44	71342.92	98446.11
N-ACETYL-D-TRYPTOPHAN (M+NA)+	2348.208	3691.3599	2105.166	1237.924
N-ACETYL-DL-METHIONINE (M+NA)+	21010.8	24815.775	14572.461	12486.019
N-ACETYL-DL-SERINE (M+H)+[-H2O]	902950.1	735922.8	742086.56	889598.56
N-ACETYL-L-LEUCINE (M+H)+	32201.082	28733.537	30299.83	24004.016
N-ACETYL-L-LEUCINE (M+NA)+	50511.758	47369.64	46005.508	35955.52
N-ACETYL-L-PHENYLALANINE (M+H)+	34940.953	40926.844	24501.531	19856.12
N-ACETYL-L-PHENYLALANINE (M+NA)+	41103.793	48488.797	27453.22	22864.29
N-ACETYLNEURAMINIC ACID (M+H)+	9902.703	10204.75	8836.053	16177.859
N-ALPHA-ACETYL-L-LYSINE (M+H)+	59242.38	38562.72	62986.43	55306.16
N-CYCLOHEXYLFORMAMIDE (M+H)+	36842.418	32734.154	30640.418	31434.46
N-CYCLOHEXYLFORMAMIDE (M+NA)+	22459.44	18943.875	18401.758	19659.422
N-METHYL-ASPARTIC ACID (M+NA)+			3157.29	1482.4974
N-METHYL-GLUTAMIC ACID (M+H)+[-H2O]	11880.345	10272.485	12249.457	12476.438
NAD (M+H)+	3028.2507	5535.3765	1775.6952	3692.3462
NICOTINAMIDE (M+H)+	975632.25	1068315.1	1214929.6	1272310.1
NICOTINIC ACID (M+H)+	19426.129	20385.393	16596.6	15772.274
NORADRENALINE (M+H)+[-H2O]	6197.3145	6447.946	8534.841	6568.641
OCTANOYLCARNITINE (*) (M+H)+	6986.6523	6785.2803	4949.946	4650.649
OLEAMIDE (M+H)+	38137.516	36053.22	23764.764	30740.645
OLEIC ACID (M+H)+	86092.06	79400.2	57179.977	90316.24
OLEIC ACID (M+NA)+	302775.78	315292.88	309363.2	343193.12
OLEOYL-GLYCEROL (M+H)+	4992.272	5013.695	4278.4136	4034.1475
OLEOYL-GLYCEROL (M+NA)+	220069.45	223330.31	296404.97	248886.86
OLEOYLCARNITINE (*) (M+H)+	19274.148	25931.354	17628.62	19499.338
ORNITHINE (M+H)+	58545.39	58262.094	77986.625	55879.43
PALMITOLEYLCARNITINE (*) M+	10535.516	10403.709	8139.8164	11127.515
PALMITOYLCARNITINE (M+H)+	19947.86	25943.924	18624.822	19667.812
PANTOTHENIC ACID (M+H)+	22900000	23900000	17800000	15200000
PANTOTHENIC ACID (M+NA)+	15600000	15000000	11900000	11000000
PHENYLALANINE (M+H)+	1332922.6	1281463	1323090.2	1090800.9
PHENYLALANINE (M+NA)+	12612.404	12994.55	11964.768	8983.161
PHTHALIC ACID (M+NA)+	3123.629	3224.3987	4405.396	5272.269
PIMELIC ACID (M+NA)+	18947.684	16239.557	11252.217	10974.636
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O]	70605.85	75519.18	94833.34	71970.414
PROLINE (M+H)+	948249.44	1253466.1	880791.4	670005.6
PROPIONYLCARNITINE (*) (M+H)+	66497.55	63446.855	43424.703	33396.957
PROTOPORPHYRIN (M+H)+	91772.44	108748.1	39473.867	110544.266
PUTRESCINE (M+H)+	10745.545	3368.019	14036.063	5365.6987
PYRIDOXAL (M+H)+[-H2O]	18900000	20900000	19900000	15900000
QUINOLIN-2-OL (M+H)+	513257	416674.47	173149.58	190446.17
QUINOLIN-2-OL (M+NA)+	169812.17	154110.98	63458.58	72302.836
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+	24815.459	24602.309	19749.045	19942.152
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+	33506.453	50938.81	41891.77	35752.707
SPERMIDINE (M+H)+	885920.8	1465248.2	899933.6	1240409.6
SPERMIDINE (M+NA)+	1841.1309	2989.0352	1215.524	1838.7712
SPERMINE (M+H)+	246226.61	631384.4	221595.47	278375.78
SPHINGANINE (M+H)+	28132.09	26859.709	18635.889	20722.293
SPHINGOSINE (M+H)+	68275.95	93343.66	47710.996	47375.723
SPHINGOSINE (M+H)+[-H2O]	13227.241	14774.465	8218.3	8834.707
STEAROYLCARNITINE (*) (M+H)+	16319.562	18277.512	15767.086	10357.2295
SUBERIC ACID (M+NA)+	29461.828	18865.244	18806.217	16357.257
SUCROSE (M+NA)+	9602.699	7716.1455	8036.3013	12009.224
SULFADIMETHOXINE (M+H)+	200186.33	213438.77	181100.03	180257.78
SULFADIMETHOXINE (M+NA)+	104732.49	110077.55	88433.44	90667.13
THREONINE (M+H)+[-H2O]	104327.27	125539.62	125793.97	101422.266
THYMIDINE (M+H)+	8491.713	18869.139	14334.767	3921.8215
THYMIDINE (M+NA)+	110148.3	202140.83	142361.8	61809.625
TRANS-4-HYDROXYPROLINE (M+H)+	241896.23	176967.27	128254.43	296038.7
TRYPTOPHAN (M+H)+	22100000	23200000	21000000	17900000
TRYPTOPHAN (M+NA)+	588327.44	592651.3	541701.9	492813.6
TRYPTOPHANAMIDE (M+H)+	3994.7026	4536.371	4407.659	3283.8699
TYROSINE (M+H)+	22200000	24100000	22400000	17700000
TYROSINE (M+NA)+	953341.94	806823.7	644114.25	754389.25
URIDINE (M+H)+	8531.305	14634.987	5479.8247	8316.1
URIDINE (M+NA)+	100343.88	142543.05	90175.52	70485.26
URIDINE-5-MONOPHOSPHATE (M+H)+	10482.093	2861.8345	4335.8027	9071.455
VALINE (M+H)+	14000000	15100000	15200000	12800000
VALINE (M+NA)+	330573.7	295220.06	303618	268734.25
XANTHURENIC ACID (M+H)+	10127.717	24720.092	5181.8105	25382.88
ZEATIN [ISTD] (M+H)+	1940776.8	1775876.2	1755034.1	1791872.1
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-METHYLXANTHINE (M+H)+	166.0473	2.471		80220
1-METHYLXANTHINE (M+NA)+	166.0468	2.464		80220
16:0 LYSO PC (M+H)+	495.3333	22.287		460602
16:0 LYSO PC (M+NA)+	495.3333	22.285		460602
16:0-18:0 PC (M+H)+	761.5939	25.572		18631368
16:0-18:0 PC (M+NA)+	761.6003	25.569		18631368
18:0 LYSO-PE (M+H)+	481.3195	22.675		9547068
18:0 LYSO-PE (M+NA)+	481.3199	22.677		9547068
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+	141.0198	0.615		1015
2-DEOXY-D-GLUCOSE (M+NA)+	164.0661	0.768		439268
2-HYDROXYBUTYRIC ACID (M+NA)+	104.0474	1.631		11266
20:0 LYSO PC (M+NA)+	551.4027	22.999		24779473
3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+	182.0578	3.847		440177
3-AMINOISOBUTYRIC ACID (M+H)+[-H2O]	103.0633	1.836		64956
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]	122.0367	4.839		101
3-METHOXYTYROSINE (M+H)+	211.0844	1.986		9307
3-METHYLXANTHINE (M+H)+	166.052	2.475		70639
4-ACETAMIDOBUTANOIC ACID (M+NA)+	145.0732	1.669		18189
4-QUINOLINECARBOXYLIC ACID #2 (M+H)+	173.0466	4.994		10243
5'-METHYLTHIOADENOSINE (M+H)+	297.0902	4.478		439176
5'-METHYLTHIOADENOSINE (M+NA)+	297.0914	4.478		439176
5-AMINOLEVULINIC ACID (M+NA)+	131.0573	0.663		137
5-HYDROXYTRYPTOPHAN (M+H)+	220.0839	1.763		439280
5-OXOPROLINE (M+H)+	129.0427	1.185		7405
5-VALEROLACTONE (M+H)+	100.0524	2.091		10953
ACETAMINOPHEN (TN TYLENOL) (M+H)+	151.0603	2.904		1983
ACETAMINOPHEN (TN TYLENOL) (M+NA)+	151.0609	2.898		1983
ADENOSINE (M+H)+	267.0965	1.773		60961
ADENOSINE 5'-MONOPHOSPHATE (M+H)+	347.0587	0.927		6083
ADIPIC ACID (M+H)+	146.0571	3.575		196
ADIPIC ACID (M+NA)+	146.0589	3.474		196
ALLANTOIN (M+H)+	158.043	0.742		439714
ALPHA-LINOLENIC ACID (M+NA)+	278.2224	22.859		5280934
ALPHA-TOCOPHEROL (M+H)+	430.3791	24.596		14985
ASPARAGINE (M+H)+	132.0534	0.647		6267
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+	240.1259	0.662		112072
BIOTIN (M+H)+	244.0899	6.336		11966127
BIOTIN (M+NA)+	244.0904	6.334		11966127
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	390.2784	23.113		8343
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	390.2781	23.112		8343
CARNITINE (M+H)+	161.1046	0.605		10917
CHOLESTEROL (M+H)+[-H2O]	386.3557	24.68		5997
CHOLINE M+	104.1071	0.604		305
CHOLINE PHOSPHATE (M+H)+	183.0635	0.624		1014
CITRIC ACID (M+NA)+	192.0257	1.02		311
CITRULLINE (M+H)+	175.0946	0.646		9750
CREATININE (M+H)+	113.0568	0.746		588
CREATININE (M+NA)+	113.0598	0.719		588
CYSTATHIONINE (M+H)+	222.0651	0.634		439258
CYSTATHIONINE (M+NA)+	222.0719	0.646		439258
CYSTEIC ACID (M+H)+	187.0173	0.648		72886
CYSTINE (M+NA)+	240.0191	0.606		6857538
CYTIDINE (2M+H)+	243.083	0.82		6175
CYTIDINE (M+H)+	243.0811	0.825		6175
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+	488.1024	0.561		13804
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+NA)+	488.1169	0.566		13804
D-GLUCOSAMINE (M+H)+	179.0791	0.668		439213
DEOXYCYTIDINE (2M+H)+	227.0898	0.921		13711
DEOXYCYTIDINE (2M+NA)+	227.0888	0.92		13711
DEOXYCYTIDINE (M+H)+	227.0886	0.921		13711
DEOXYCYTIDINE (M+NA)+	227.0887	0.908		13711
DEOXYURIDINE (M+NA)+	228.0752	1.642		13712
DESMOSTEROL (M+H)+[-H2O]	384.339	24.241		439577
DUMP (M+H)+	308.0411	0.978		65063
ELAIDIC ACID (M+NA)+	282.2565	22.845		637517
EPIBRASSINOLIDE [ISTD] (M+H)+	480.3464	19.978		115196
EPIBRASSINOLIDE [ISTD] (M+NA)+	480.3461	19.977		115196
ETHYLMALONIC ACID (M+NA)+	132.0428	2.888		11756
GLUCOSE (2M+NA)+	180.0605	0.7		5793
GLUTAMIC ACID (M+H)+	147.0506	0.617		33032
GLUTAMINE (M+NA)+	146.0692	0.605		5961
GLUTARIC ACID (M+NA)+	132.0427	2.062		743
GLUTARYLCARNITINE (*) (M+H)+	275.1374	1.873		53481622
GLYCEROL MYRISTATE (M+NA)+	302.2444	22.178		79050
GUANINE (M+H)+	151.0465	0.836		764
HEXANOYLCARNITINE (*) M+	260.1862	6.945		3246939
HISTAMINE (M+H)+	111.0809	0.491		774
HISTAMINE (M+NA)+	111.0777	0.661		774
HOMOCYSTEINE (M+H)+	135.0342	0.674		91552
HOMOGENTISIC ACID (M+H)+	168.0399	2.089		780
HOMOGENTISIC ACID (M+H)+[-H2O]	168.0415	2.095		780
HOMOSERINE (M+NA)+	119.0574	0.605		12647
HYPOXANTHINE (M+H)+	136.0386	1.084		790
HYPOXANTHINE (M+NA)+	136.0365	0.99		790
INDOLE-3-ACETIC ACID (M+H)+	175.0644	8.487		802
INDOLE-3-ACETIC ACID (M+NA)+	175.0634	8.496		802
INOSINE (M+H)+	268.0842	1.844		6021
INOSINE (M+NA)+	268.0815	1.842		6021
ISO-BUTYRYLCARNITINE (*) (M+H)+	231.1469	2.85		168379
ISOLEUCINE (M+H)+	131.0932	1.503		6306
ISOLEUCINE (M+NA)+	131.0941	1.469		6306
ISOVALERYLCARNITINE (*) (M+H)+	245.1631	4.505		169235
KYNURENIC ACID (M+H)+	189.043	4.997		3845
KYNURENINE (M+H)+	208.0851	2.164		161166
KYNURENINE (M+NA)+	208.0842	2.156		161166
L-ARGININE (M+H)+	174.1119	0.605		6322
L-ARGININE (M+NA)+	174.1118	0.579		6322
L-HISTIDINE (M+H)+	155.0668	0.619		6274
L-HISTIDINE (M+NA)+	155.0703	0.605		6274
L-METHIONINE SULFOXIMINE (M+NA)+	180.0589	0.676		89034
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	206.085	3.571		16217285
LEUKOTRIENE B4 (M+H)+	336.2272	20.817		5280492
LINOLEOYLCARNITINE (*) (M+H)+	423.333	20.84		6450015
LYSINE (M+H)+	146.1058	0.506		5962
LYSINE (M+NA)+	146.1054	0.522		5962
MALIC ACID (M+NA)+	134.0195	0.767		222656
METHIONINE (M+H)+	149.0488	0.962		6137
METHYL BETA-D-GALACTOSIDE (M+NA)+	194.0769	0.884		94214
MEVALONIC ACID (M+NA)+	148.0734	1.608		439230
MYRISTOYLCARNITINE (*) (M+H)+	371.3007	19.74		3413344
N-ACETYL-ASPARTIC ACID (M+NA)+	175.0477	0.971		65065
N-ACETYL-D-GLUCOSAMINE (M+NA)+	221.0873	0.677		446101
N-ACETYL-D-TRYPTOPHAN (M+NA)+	246.1047	8.03		439917
N-ACETYL-DL-METHIONINE (M+NA)+	191.0617	4.105		448580
N-ACETYL-DL-SERINE (M+H)+[-H2O]	147.0514	0.893		65249
N-ACETYL-L-LEUCINE (M+H)+	173.1052	7.236		75619
N-ACETYL-L-LEUCINE (M+NA)+	173.108	7.231		75619
N-ACETYL-L-PHENYLALANINE (M+H)+	207.0923	7.79		74839
N-ACETYL-L-PHENYLALANINE (M+NA)+	207.0902	7.791		74839
N-ACETYLNEURAMINIC ACID (M+H)+	309.1029	0.742		444885
N-ALPHA-ACETYL-L-LYSINE (M+H)+	188.1126	0.648		92907
N-CYCLOHEXYLFORMAMIDE (M+H)+	127.0992	7.984		13017
N-CYCLOHEXYLFORMAMIDE (M+NA)+	127.0981	7.979		13017
N-METHYL-ASPARTIC ACID (M+NA)+	147.0552	0.61		4376
N-METHYL-GLUTAMIC ACID (M+H)+[-H2O]	161.0672	1.727		439377
NAD (M+H)+	663.1031	0.988		5893
NICOTINAMIDE (M+H)+	122.0465	1.079		936
NICOTINIC ACID (M+H)+	123.0322	0.942		938
NORADRENALINE (M+H)+[-H2O]	169.0711	0.575		951
OCTANOYLCARNITINE (*) (M+H)+	287.2106	11.597		123701
OLEAMIDE (M+H)+	281.2683	22.628		5283387
OLEIC ACID (M+H)+	282.2547	22.534		445639
OLEIC ACID (M+NA)+	282.2568	22.47		445639
OLEOYL-GLYCEROL (M+H)+	356.2871	22.708		5319879
OLEOYL-GLYCEROL (M+NA)+	356.2929	22.717		5319879
OLEOYLCARNITINE (*) (M+H)+	425.3496	21.389		6441392
ORNITHINE (M+H)+	132.0901	0.506		6262
PALMITOLEYLCARNITINE (*) M+	398.3231	20.26		71464547
PALMITOYLCARNITINE (M+H)+	399.3328	21.174		11953816
PANTOTHENIC ACID (M+H)+	219.111	3.239		6613
PANTOTHENIC ACID (M+NA)+	219.1111	3.26		6613
PHENYLALANINE (M+H)+	165.0775	2.355		6140
PHENYLALANINE (M+NA)+	165.0764	2.614		6140
PHTHALIC ACID (M+NA)+	166.0254	4.882		1017
PIMELIC ACID (M+NA)+	160.0731	5.776		385
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O]	162.1026	0.673		83228
PROLINE (M+H)+	115.0615	0.755		145742
PROPIONYLCARNITINE (*) (M+H)+	217.1303	1.599		107738
PROTOPORPHYRIN (M+H)+	562.2593	22.999		4971
PUTRESCINE (M+H)+	88.1001	0.482		1045
PYRIDOXAL (M+H)+[-H2O]	167.0597	0.962		1050
QUINOLIN-2-OL (M+H)+	145.0536	7.81		6038
QUINOLIN-2-OL (M+NA)+	145.053	7.808		6038
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+	384.1217	1.482		439155
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+	257.1073	0.611		439285
SPERMIDINE (M+H)+	145.1581	0.499		1102
SPERMIDINE (M+NA)+	145.1563	0.522		1102
SPERMINE (M+H)+	202.2161	0.508		1103
SPHINGANINE (M+H)+	301.2965	20.686		644260
SPHINGOSINE (M+H)+	299.2825	20.254		5280335
SPHINGOSINE (M+H)+[-H2O]	299.2797	20.261		5280335
STEAROYLCARNITINE (*) (M+H)+	427.3644	21.737		52922056
SUBERIC ACID (M+NA)+	174.0906	8.344		10457
SUCROSE (M+NA)+	342.1163	0.684		5988
SULFADIMETHOXINE (M+H)+	310.075	9.412		5323
SULFADIMETHOXINE (M+NA)+	310.0745	9.412		5323
THREONINE (M+H)+[-H2O]	119.0565	0.961		6288
THYMIDINE (M+H)+	242.0893	2.758		5789
THYMIDINE (M+NA)+	242.0897	2.784		5789
TRANS-4-HYDROXYPROLINE (M+H)+	131.0568	0.665		5810
TRYPTOPHAN (M+H)+	204.0892	3.573		6305
TRYPTOPHAN (M+NA)+	204.0891	3.575		6305
TRYPTOPHANAMIDE (M+H)+	203.1094	2.895		439356
TYROSINE (M+H)+	181.0724	1.291		6057
TYROSINE (M+NA)+	181.072	1.301		6057
URIDINE (M+H)+	244.0701	1.355		6029
URIDINE (M+NA)+	244.0679	1.367		6029
URIDINE-5-MONOPHOSPHATE (M+H)+	324.0335	0.876		6030
VALINE (M+H)+	117.077	0.863		6287
VALINE (M+NA)+	117.0768	0.851		6287
XANTHURENIC ACID (M+H)+	205.0376	4.565		5699
ZEATIN [ISTD] (M+H)+	219.1126	3.868		449093
METABOLITES_END
#END