#METABOLOMICS WORKBENCH araskind_20170619_113136 DATATRACK_ID:998 STUDY_ID:ST000702 ANALYSIS_ID:AN001091 PROJECT_ID:PR000499
VERSION             	1
CREATED_ON             	July 1, 2017, 5:22 pm
#PROJECT
PR:PROJECT_TITLE                 	NIH 3T3 fibroblast cells with Ceftriaxone Treatment
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	3T3 cells treated with 50uM Ceftriaxone for 24hrs, 1hr, or 0 hrs.
PR:INSTITUTE                     	Vanderbilt University
PR:DEPARTMENT                    	Pharmacology
PR:LABORATORY                    	Blakely Lab
PR:LAST_NAME                     	Blakely
PR:FIRST_NAME                    	Randy
PR:ADDRESS                       	Nashville, TN
PR:EMAIL                         	randy.blakely@vanderbilt.edu
PR:PHONE                         	615-936-1700
#STUDY
ST:STUDY_TITLE                   	NIH 3T3 fibroblast cells with Ceftriaxone Treatment
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	NIH 3T3 cells were plated at 1.5million cells per 10cM dish into 12 10cm dishes.
ST:STUDY_SUMMARY                 	24hrs post plating media was changed on all plates. At the time of media change,
ST:STUDY_SUMMARY                 	4 dishes were treated with a final concentration of 50uM ceftriaxone (24hrs
ST:STUDY_SUMMARY                 	ceftriaxone n=4). 23 hrs post media change, 4 separate dishes were treated with
ST:STUDY_SUMMARY                 	50uM ceftriaxone for 1hr (1hr ceftriaxone n=4). 4 dishes were untreated (0hr,
ST:STUDY_SUMMARY                 	basal, n=4). 24 hrs post media change, media was quickly removed from all 12
ST:STUDY_SUMMARY                 	plates, each plate was rapidly washed with MilliQ H2O and rapidly frozen with
ST:STUDY_SUMMARY                 	liquid nitrogen poured directly into the dishes. All plates were transferred to
ST:STUDY_SUMMARY                 	dry ice and stored at -80 until shipped.
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                    	3
ST:TOTAL_SUBJECTS                	2
#SUBJECT
SU:SUBJECT_TYPE                  	Mouse
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10088
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019331	Timepoint:0hr	
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019332	Timepoint:0hr	
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019333	Timepoint:0hr	
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019334	Timepoint:0hr	
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019335	Timepoint:1hr	
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019336	Timepoint:1hr	
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019337	Timepoint:1hr	
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019338	Timepoint:1hr	
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019339	Timepoint:24hr	
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019340	Timepoint:24hr	
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019341	Timepoint:24hr	
SUBJECT_SAMPLE_FACTORS           	SU0012748	S00019342	Timepoint:24hr	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00020154	Timepoint:-	
#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 normalized
MS_METABOLITE_DATA_START
Samples	S00019331	S00019332	S00019333	S00019334	S00019335	S00019336	S00019337	S00019338	S00019339	S00019340	S00019341	S00019342
Factors	Timepoint:0hr	Timepoint:0hr	Timepoint:0hr	Timepoint:0hr	Timepoint:1hr	Timepoint:1hr	Timepoint:1hr	Timepoint:1hr	Timepoint:24hr	Timepoint:24hr	Timepoint:24hr	Timepoint:24hr
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (M-H)-	975	14966	15884	19041	10724	8168	6362	10299	13156	6014	8521	5185
(S)-3-METHYL-2-OXOPENTANOATE (M-H)-	503394	521354	695525	569959	940389	1088098	1000138	917488	624009	1352130	989277	1403809
(S)-DIHYDROOROTATE (M-H)-			1988	1327	2762	5038	1053					6990
1-OLEOYL-RAC-GLYCEROL (M+HCOO)-	10796	2845	8839	8538	11690	6826	6167	4426	3176	2140	3028	2116
18:0 LYSO-PE (M-H)-	601806	74361	168181	349344	48286	380019	231574	204170	146635	145695	286622	143590
2-DEOXY-D-GLUCOSE (M+CL)-	170154								150944	54532		
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	23601	20097	17288	20582	23177	27320	24462	24490	12898	31669	26144	30324
3-(4-HYDROXYPHENYL)LACTATE (M-H)-	175545	152000	197364	183735	219000	238707	240582	204896	185357	225484	253385	226167
3-HYDROXYBENZOATE (M-H)-	1776	2103	2695	2762	3773	4945	3850	6957	3774	5571	3397	5327
4-HYDROXYBENZOATE (M-H)-	5229	4553		2321	2784	2966	2085	7097	2276		3561	2181
4-METHYL-2-OXOPENTANOATE (M-H)-	590412	585463	789377	659132	963186	1155630	1004670	1003829	710724	1298657	1100460	1323593
5-AMINOPENTANOATE (M-H)-	27726	31064	12392	32744	15149	35316	18018	27657	33692	19275	31856	41826
ADENOSINE (M+HCOO)-	14257	35558	11111			17364			7868		29896	
ADP-RIBOSE (M-H)-	61935	14214	8877	5480	33932	34467	43462	8202	5064	42732	47321	12727
ADPGLUCOSE (M-H)-	92305	90529	86347	108606	65584	64163	66693	64800	101964	62450	73732	55545
ASPARTATE (M-H)-	131645	125514		161515	91361	68184	74428	77853		75654	93936	60964
BEHENIC ACID (M-H)-	6491	3629	6812	4658	3788	3612	5114		6651	5943	6704	8138
CIS-VACCENIC ACID (M-H)-	766664	421234	647139	213594	53272	193473	344376	113874	1087076	189222	420699	540237
CORTISOL (M+CL)-	5836	4032	6247	4872	7285	9265	8694	8764	5302	8385	7766	8959
D-GLUCOSE 6-PHOSPHATE (M-H)-	1405541	165234	532570	26852	90905	199172		12605	70329		7034789	111678
DEOXYURIDINE (M+HCOO)-	50270	26190	18749	20811	7873		16306		4773	19202	35022	35277
DOCOSAHEXAENOIC ACID (M-H)-	145031	27518	44782	34049	57538	38038	63450	27755	47636	37256	118817	50097
EDTA (M-H)-	6101	1954	5273	7502	6075	8325	19037	9712	5527	22364	8950	25747
ERUCIC ACID (M-H)-	33841	29964	14207	15599	19666	18809	9430	11369	6651	6269	20565	5334
FLAVIN ADENINE DINUCLEOTIDE (M-H)-	132377	132039	93591	90688	68363	96261	69639	83987	127932	71137	124868	101860
FUMARATE (M-H)-	174827	188071	230174	224775	163048	143398	134735	124798	240867	215686	169716	196569
GDPMANNOSE (M-H)-	66496	60096	60120	74190	38652	42010	44706	43564	68069	36662	59443	45110
GIBBERELLIC ACID [ISTD] (M+CL)-	782000	785000	784000	786000	786000	854000	790000	815000	763000	803000	803000	815000
GIBBERELLIC ACID [ISTD] (M-H)-	5105730	5043743	5013039	5043920	4878106	4945200	4930695	5059290	4795212	4943929	5099782	4794984
GLUCOSE (M+CL)-	4487240	4631634	5360046	3849820	6178225	5577937	6894640	7767832	4800274	7933188	5405863	7496904
GLUCURONIC ACID (M-H)-	15371	10846	9643	11914	7379	7142	6636	7546	11576	3961	8250	5587
GLUTAMATE (M-H)-	2450000	2450000	2150000	2650000	1940000	1550000	1610000	1740000	2760000	1420000	1940000	1100000
GLUTARATE (M-H)-	15305	8686	9864	8597	12803	10900	12277	11966	10207	11327	11108	10687
GLUTATHIONE (OXIDIZED) (M-H)-	2680000	2970000	2870000	3520000	6030000	6710000	6340000	6250000	2448654	6020000	6310000	5600000
GLYCEROL 2-PHOSPHATE (M-H)-		38997	19034	38412					37505	8327		4621
GLYCOCHOLATE (M-H)-	1194		1378		2067	1933	2488	2738		2809	4177	2889
GUANOSINE 5'-PHOSPHATE (M-H)-	108252	91810		44202		77030	90629	65434	34482	22361	28479	78454
HEPTADECANOATE (M-H)-	141852	69512	75008	53118	36655	65481	40414	47734	32916	36982	105182	49690
HEXACOSANOIC ACID (M-H)-	11136	4639	13795	8502	7626	9904	10118	12256	8605	10948	12173	8130
HYODEOXYCHOLATE (M-H)-	213512	223303	312248	245496	222069	261050	478415	144321	489108	338077	222957	515208
INOSINE (M-H)-	1334455	251610	127816	49840		110265	24178		77305		216135	323043
INOSINE 5'-PHOSPHATE (M-H)-	327368	257566	407070	134773	441925	513720	165545	298393	182004	228057	448679	301245
ISOLEUCINE (M-H)-	717585	713572	694172	776886	477949	1227637	901997	479105	774675	579177	567006	805943
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	249271	233422	223094	223959	212699	218872	220690	245036	219507	238434	239991	221933
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138810	133565	121585	129269	118537	117764	115579	127333	115048	119075	124355	104404
LAURIC ACID (M-H)-	5702	4650	4856	3146	3692	2648	3460	3011	2874	4244	4567	3161
LEUCINE (M-H)-	705752	597757	1398063	665742	1260733	1126587	1308625	686373	671722	1654990	394676	361182
LIGNOCERIC ACID (M-H)-	11514	7210	12075	8457	7425	8264	6484	10691	12475	10845	11067	12656
LINOLEATE (M-H)-		10187601	54204	229872	1570110	41666	5693794	167847		975936	4423403	427397
LUMICHROME (M-H)-		2162	4006	3817	5471	8624	5767	2037		4080	3997	3893
LYSINE (M-H)-	5905	5587	5087	5249	5719	7462	8102	6552	4922	6033	5902	8445
MANNITOL (M-H)-	119809	125019	81186	103115	46628	72361	82620	71539	86053	56715	109168	57932
N-ACETYL-D-GLUCOSAMINE (M+CL)-	15822	11101	13720	9971	10814	17563	9807	9550	13296	8130	13303	13509
N-ACETYL-DL-METHIONINE (M-H)-	79669	64375	77407	55722	70587	78268	70509	65324	56028	66501	88187	64319
N-ACETYL-L-ALANINE (M-H)-	167208	140913	191627	137535	182784	173218	171926	167582	145690	164756	173213	139524
N-ACETYL-L-PHENYLALANINE (M-H)-	11860	12583	6390	15614	9362	20813	15957	13875	12406	17082	15803	17138
N-ACETYLNEURAMINATE (M-H)-	116054	157045	113430	213861	202803	116238	167878	130861	154688	256319	157523	136837
OROTATE (M-H)-	37035	24469	19148	22563	10176	11727	11425	10242	8830	7790	21082	20980
OXALOACETATE (M-H)-[-H2O]	103047	125939	93939	126771	135265	109546	138586	129288	88794	136131	77929	137465
PALMITATE (M-H)-	438059	153360	408194	136143	959502	106839	385333	133588	153395	258566	98824	72084
PALMITOLEIC ACID (M-H)-	140740	318016	431217	173095	234016	336250	271798	236740	267016	206137		364350
PHTHALATE (M-H)-	13842	14009	7205	3724	3388		2584	2316	3466	2601	7676	1786
PIMELIC ACID (M-H)-	14079		4551	6915	10962	5140	6725	4397	8192	4316	6535	4165
PROSTAGLANDIN E2 (M+CL)-	14721	11119	9305	9712	4857	7820	6249	8688	7945	5882	9422	8449
PROSTAGLANDIN E2 (M-H)-[-H2O]	6717	6135	5896	5589	1978	3056	2667	3911	4115	2619	5269	3861
PURINE (M-H)-	22300			18362	21562		40040	49645	21429	5958	18811	13504
PYRUVATE (M-H)-	30236	32538	39495	29427	31136	33106	32162	30928	32485	34394	35554	22734
RETINOATE (M-H)-	19940	17675	16295	13126	21041	16434	14491	12183	9461	10299	20343	13994
SALICYLATE (M-H)-	31845	20512	23075	19879	29400	34400	33000	28700	23120	34500	30300	34000
SEBACIC ACID (M-H)-	18303	13149	13034	14356	18197	15898	13807	12881	13508	13357	15599	13347
SN-GLYCERO-3-PHOSPHOCHOLINE (M+HCOO)-	37065	32454	34525	45171	29144	38090	32287	32411	42180	24844	35434	11675
STEARATE (M-H)-	255371	296375	402530	337301	705635	331218	740523	285772	348512	557732	168831	320916
SUCCINATE (M-H)-	425387	377960	400110	228453	357708	348042	331692	259033	206398	360374	288656	409405
THYMIDINE (M+CL)-	23681	12385	8451	7461		11594		8346		6549	11045	17863
THYMIDINE 5'-MONOPHOSPHATE (M-H)-	10540	2503		8275		7495	11769	13910	7412	2377		6839
TRANS-ACONITATE (M-H)-	265182	427496	151059	287290	110154	420177	178077	200910	112795	200531	147930	322526
TRICARBALLYLIC ACID (M-H)-[-H2O]	50329	51314	58369	52508	31411	35272	37065	61807	54708	21101	24472	86940
TYROSINE (M-H)-	538012	475307	609154	547608	610685	621731	654201	683164	575926	738381	635802	638079
UDP-N-ACETYL-D-GALACTOSAMINE (M-H)+[-H2O]	83286	90813	82285	109571	61353	71838	62679	61589	89919	59928	67557	58867
URIDINE (M-H)-	170383	64382	46794	53166	13510	32891	23545	37808	27520	11500	58238	86207
URIDINE-5-MONOPHOSPHATE (M-H)-	298196	252653		212914	95371	238360	343795	261177	137402	159216	115355	241800
VALINE (M-H)-	27587	31137	12091	34083	14682	29261	17694	25413	27952	27497	31500	42042
XANTHINE (M-H)-	135634	23970	47849	34379		2930	3645	2092	4281	1687	35842	49415
XANTHOSINE 5'-PHOSPHATE (M-H)-	3292	2690	11635	2501	9150	9629	3463	10540	5342	4260	7848	6730
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
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (M-H)-	198.0628	0.679		440473
(S)-3-METHYL-2-OXOPENTANOATE (M-H)-	130.0632	4.253		47
(S)-DIHYDROOROTATE (M-H)-	158.0344	0.712		1149667
1-OLEOYL-RAC-GLYCEROL (M+HCOO)-	356.2902	22.701		5283468
18:0 LYSO-PE (M-H)-	481.3164	22.679		9547068
2-DEOXY-D-GLUCOSE (M+CL)-	164.068	0.882		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.0626	3.456		853180
3-(4-HYDROXYPHENYL)LACTATE (M-H)-	182.0577	3.802		9378
3-HYDROXYBENZOATE (M-H)-	138.0316	5.05		7420
4-HYDROXYBENZOATE (M-H)-	138.0315	4.099		135
4-METHYL-2-OXOPENTANOATE (M-H)-	130.063	4.658		70
5-AMINOPENTANOATE (M-H)-	117.0782	0.74		138
ADENOSINE (M+HCOO)-	267.0962	1.794		60961
ADP-RIBOSE (M-H)-	559.0684	0.734		33576
ADPGLUCOSE (M-H)-	589.0807	1.025		16500
ASPARTATE (M-H)-	133.0378	0.661		5960
BEHENIC ACID (M-H)-	340.3335	24.09		8215
CIS-VACCENIC ACID (M-H)-	282.2562	22.966		5282761
CORTISOL (M+CL)-	362.2094	13.789		5754
D-GLUCOSE 6-PHOSPHATE (M-H)-	260.0302	0.712		5958
DEOXYURIDINE (M+HCOO)-	228.0733	1.648		13712
DOCOSAHEXAENOIC ACID (M-H)-	328.2408	22.706		445580
EDTA (M-H)-	292.0908	1.205		6049
ERUCIC ACID (M-H)-	338.3181	23.668		5281116
FLAVIN ADENINE DINUCLEOTIDE (M-H)-	785.1568	6.348		643975
FUMARATE (M-H)-	116.0111	1.265		444972
GDPMANNOSE (M-H)-	605.0748	0.863		18396
GIBBERELLIC ACID [ISTD] (M+CL)-	346.1414	8.49		6466
GIBBERELLIC ACID [ISTD] (M-H)-	346.1421	8.493		6466
GLUCOSE (M+CL)-	180.0651	0.668		5793
GLUCURONIC ACID (M-H)-	194.0406	0.679		94715
GLUTAMATE (M-H)-	147.0525	0.663		33032
GLUTARATE (M-H)-	132.0422	2.036		743
GLUTATHIONE (OXIDIZED) (M-H)-	612.1521	1.36		65359
GLYCEROL 2-PHOSPHATE (M-H)-	172.0146	0.676		2526
GLYCOCHOLATE (M-H)-	465.3081	18.843		10140
GUANOSINE 5'-PHOSPHATE (M-H)-	363.0519	0.996		6804
HEPTADECANOATE (M-H)-	270.2555	23.025		10465
HEXACOSANOIC ACID (M-H)-	396.396	25.642		10469
HYODEOXYCHOLATE (M-H)-	392.295	22.909		5283820
INOSINE (M-H)-	268.0814	1.835		6021
INOSINE 5'-PHOSPHATE (M-H)-	348.0498	0.991		8582
ISOLEUCINE (M-H)-	131.0945	1.514		6306
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0843	3.633		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0447	5.335		227
LAURIC ACID (M-H)-	200.1779	21.772		3893
LEUCINE (M-H)-	131.0945	1.542		6106
LIGNOCERIC ACID (M-H)-	368.3651	24.748		11197
LINOLEATE (M-H)-	280.2409	22.732		5280450
LUMICHROME (M-H)-	242.0802	10.934		5326566
LYSINE (M-H)-	146.1052	0.585		5962
MANNITOL (M-H)-	182.079	0.674		6251
N-ACETYL-D-GLUCOSAMINE (M+CL)-	221.0916	0.684		446101
N-ACETYL-DL-METHIONINE (M-H)-	191.0613	4.038		448580
N-ACETYL-L-ALANINE (M-H)-	131.0581	1.503		88064
N-ACETYL-L-PHENYLALANINE (M-H)-	207.0889	7.683		74839
N-ACETYLNEURAMINATE (M-H)-	309.1066	0.688		439197
OROTATE (M-H)-	156.0161	0.814		967
OXALOACETATE (M-H)-[-H2O]	132.0038	0.589		970
PALMITATE (M-H)-	256.2405	22.853		985
PALMITOLEIC ACID (M-H)-	254.2251	22.6		445638
PHTHALATE (M-H)-	166.0249	4.792		1017
PIMELIC ACID (M-H)-	160.0733	5.666		385
PROSTAGLANDIN E2 (M+CL)-	352.2251	16.766		5280360
PROSTAGLANDIN E2 (M-H)-[-H2O]	352.2243	16.768		5280360
PURINE (M-H)-	120.0435	1.505		1044
PYRUVATE (M-H)-	88.017	0.741		1060
RETINOATE (M-H)-	300.2098	22.26		444795
SALICYLATE (M-H)-	138.0316	8.214		338
SEBACIC ACID (M-H)-	202.1205	12.94		5192
SN-GLYCERO-3-PHOSPHOCHOLINE (M+HCOO)-	257.1005	0.715		439285
STEARATE (M-H)-	284.2722	23.193		5281
SUCCINATE (M-H)-	118.0269	1.304		1110
THYMIDINE (M+CL)-	242.0898	2.735		5789
THYMIDINE 5'-MONOPHOSPHATE (M-H)-	322.0583	1.529		12803287
TRANS-ACONITATE (M-H)-	174.0165	1.131		444212
TRICARBALLYLIC ACID (M-H)-[-H2O]	176.0302	1.327		14925
TYROSINE (M-H)-	181.0736	1.355		6057
UDP-N-ACETYL-D-GALACTOSAMINE (M-H)+[-H2O]	607.0926	1.025		23724461
URIDINE (M-H)-	244.0716	1.366		6029
URIDINE-5-MONOPHOSPHATE (M-H)-	324.0364	0.857		6030
VALINE (M-H)-	117.0782	0.757		6287
XANTHINE (M-H)-	152.0336	1.264		1188
XANTHOSINE 5'-PHOSPHATE (M-H)-	364.043	1.028		73323
METABOLITES_END
#END