#METABOLOMICS WORKBENCH michaelsa93_20160513_091042_mwtab.txt DATATRACK_ID:628 STUDY_ID:ST000399 ANALYSIS_ID:AN000637 PROJECT_ID:PR000312
VERSION             	1
CREATED_ON             	May 17, 2016, 2:24 pm
#PROJECT
PR:PROJECT_TITLE                 	E.coli effects on growth and substrate uptake of green algae
PR:PROJECT_SUMMARY               	The purpose of this project was to quantify the exchange of thiamine between
PR:PROJECT_SUMMARY               	bacteria and algae. We previously observed that the model bacteria, Escherichia
PR:PROJECT_SUMMARY               	coli, enhanced the growth and substrate uptake of the green algae,
PR:PROJECT_SUMMARY               	Auxenochlorella protothecoides. We hypothesized that this growth enhancement was
PR:PROJECT_SUMMARY               	due to the secretion of thiamine derivatives or degradation products by E. coli
PR:PROJECT_SUMMARY               	followed by uptake of these compounds by A. protothecoides. Targeted and
PR:PROJECT_SUMMARY               	untargeted LCMS revealed the presence of thiamine dervatives in E. coli cell
PR:PROJECT_SUMMARY               	extracts. These LCMS methods were also used to quantify thiamine derivatives and
PR:PROJECT_SUMMARY               	two degradation products, HMP and THZ, present in E. coli medium after cell
PR:PROJECT_SUMMARY               	removal. The LCMS results along with culture studies were employed to show that
PR:PROJECT_SUMMARY               	thiamine derivatives and degradation products were the primary mechanism of
PR:PROJECT_SUMMARY               	symbiosis between E. coli and A. protothecoides.
PR:INSTITUTE                     	University of California, Davis
PR:DEPARTMENT                    	Genome and Biomedical Sciences Facility
PR:LABORATORY                    	WCMC Metabolomics Core
PR:LAST_NAME                     	Fiehn
PR:FIRST_NAME                    	Oliver
PR:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
PR:ADDRESS                       	CA 95616
PR:EMAIL                         	ofiehn@ucdavis.edu
PR:PHONE                         	(530) 754-8258
PR:FUNDING_SOURCE                	NIH U24DK097154
#STUDY
ST:STUDY_TITLE                   	E.coli effects on growth and substrate uptake of green algae (part I - HILIC)
ST:STUDY_SUMMARY                 	The purpose of this project was to quantify the exchange of thiamine between
ST:STUDY_SUMMARY                 	bacteria and algae. We previously observed that the model bacteria, Escherichia
ST:STUDY_SUMMARY                 	coli, enhanced the growth and substrate uptake of the green algae,
ST:STUDY_SUMMARY                 	Auxenochlorella protothecoides. We hypothesized that this growth enhancement was
ST:STUDY_SUMMARY                 	due to the secretion of thiamine derivatives or degradation products by E. coli
ST:STUDY_SUMMARY                 	followed by uptake of these compounds by A. protothecoides. Targeted and
ST:STUDY_SUMMARY                 	untargeted LCMS revealed the presence of thiamine dervatives in E. coli cell
ST:STUDY_SUMMARY                 	extracts. These LCMS methods were also used to quantify thiamine derivatives and
ST:STUDY_SUMMARY                 	two degradation products, HMP and THZ, present in E. coli medium after cell
ST:STUDY_SUMMARY                 	removal. The LCMS results along with culture studies were employed to show that
ST:STUDY_SUMMARY                 	thiamine derivatives and degradation products were the primary mechanism of
ST:STUDY_SUMMARY                 	symbiosis between E. coli and A. protothecoides.
ST:INSTITUTE                     	University of California, Davis
ST:DEPARTMENT                    	Genome and Biomedical Sciences Facility
ST:LABORATORY                    	WCMC Metabolomics Core
ST:LAST_NAME                     	Fiehn
ST:FIRST_NAME                    	Oliver
ST:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
ST:ADDRESS                       	CA 95616
ST:EMAIL                         	ofiehn@ucdavis.edu
ST:PHONE                         	(530) 754-8258
#SUBJECT
SU:SUBJECT_TYPE                  	Cells
SU:SUBJECT_SPECIES               	Escherichia coli
SU:TAXONOMY_ID                   	562
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	BH28	BH28_HILIC.d	Type of media samples:Base Degraded Thiamine	
SUBJECT_SAMPLE_FACTORS           	BH29	BH29_HILIC.d	Type of media samples:Fractionated using RP column	
SUBJECT_SAMPLE_FACTORS           	BH30	BH30_HILIC.d	Type of media samples:Fractionated using RP column	
SUBJECT_SAMPLE_FACTORS           	BH31	BH31_HILIC.d	Type of media samples:Fractionated using RP column	
SUBJECT_SAMPLE_FACTORS           	BH32	BH32_HILIC.d	Type of media samples:Fractionated using RP column	
SUBJECT_SAMPLE_FACTORS           	BH33	BH33_HILIC.d	Type of media samples:Fractionated using RP column	
SUBJECT_SAMPLE_FACTORS           	BH34	BH34_HILIC.d	Type of media samples:Fractionated using RP column	
SUBJECT_SAMPLE_FACTORS           	BH35	BH35_HILIC.d	Type of media samples:Methanol Extracted	
SUBJECT_SAMPLE_FACTORS           	BH36	BH36_HILIC.d	Type of media samples:Methanol Extracted	
#COLLECTION
CO:COLLECTION_SUMMARY            	Cultures were harvested after 5 days of growth, washed with dH2O, and freeze
CO:COLLECTION_SUMMARY            	dried 5 ml of trichloroacetic acid was added to entire freeze dried cell pellet
CO:COLLECTION_SUMMARY            	in 15 ml tube, vortexed, and incubated on shaker at 150 rpm for 3 hours TCA was
CO:COLLECTION_SUMMARY            	extracted twice w/ 5ml diethyl ether, then sample was washed with 5 ml
CO:COLLECTION_SUMMARY            	chloroform, and aqueous phase was recovered Freeze-dried aqueous phase,
CO:COLLECTION_SUMMARY            	resuspended in 1 ml MeOH and incubated on shaker for 1 hour at 150 rpm,
CO:COLLECTION_SUMMARY            	centrifuged Supernatant was trasnferred to 2 ml tube, sample washed with
CO:COLLECTION_SUMMARY            	additional 0.5 ml MeOH and added to 2 ml tube Freeze dried. Note that a method
CO:COLLECTION_SUMMARY            	blank and 2 recovery standards containing thiamine were included in this
CO:COLLECTION_SUMMARY            	processing
CO:COLLECTION_PROTOCOL_FILENAME  	Thiamine_BH_IG032715QTrap.xlsx
CO:SAMPLE_TYPE                   	Cell
#TREATMENT
TR:TREATMENT_SUMMARY             	BH28 was base degraded thiamine. It did not come from an organism. It was
TR:TREATMENT_SUMMARY             	suspended thiamine in strong base for an extended period of time. This was done
TR:TREATMENT_SUMMARY             	to see what types of degraded products would form. BH29-34 were E. coli medium
TR:TREATMENT_SUMMARY             	samples that were fractionated using a reverse phase column. BH35-36 were media
TR:TREATMENT_SUMMARY             	samples after E. coli growth where methanol was used for extraction.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	1. Add 0.5mL of extraction solvent to tube, gently pipet to remove all cells,
SP:SAMPLEPREP_SUMMARY            	transfer cells to 2mL eppendorf tube. Repeat for a total of 1mL extraction
SP:SAMPLEPREP_SUMMARY            	solvent + cells in 2mL eppendorf tube. 2. Add 2 small stainless steel grinding
SP:SAMPLEPREP_SUMMARY            	beads to eppendorf tube 3. Use the GenoGrinder to grind for 3 minutes at 1,250
SP:SAMPLEPREP_SUMMARY            	rpm. 4. Centrifuge at 14,000xg for 5 minutes. 5. Transfer supernatant to a fresh
SP:SAMPLEPREP_SUMMARY            	2mL eppendorf tube. 6. Add 1mL of extraction solvent to tube containing cell
SP:SAMPLEPREP_SUMMARY            	pellet + beads, and repeat steps 3 and 4. 7. Collect supernatant, and combine
SP:SAMPLEPREP_SUMMARY            	with supernatant collected in step 5. Total volume of extracted sample will be
SP:SAMPLEPREP_SUMMARY            	approximately 2mL. 8. Dry down 50uL of extracted sample in 1.5mL eppendorf tube
SP:SAMPLEPREP_SUMMARY            	for GC-TOF analysis. 9. Store backups in -20 or -80C.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SOP_Extraction_of_Yeast_Cells.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 6550
CH:COLUMN_NAME                   	Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)
CH:COLUMN_NAME                   	Waters Acquity
CH:FLOW_GRADIENT                 	100% B to 30% B
CH:FLOW_RATE                     	0.4 mL/min
CH:COLUMN_TEMPERATURE            	45 C
CH:METHODS_FILENAME              	Data_Dictionary_Fiehn_laboratory_HILIC_QTOF_MS.pdf
CH:SOLVENT_A                     	Ultrapure Ultrapure water with 10 mM ammonium formiate + 0.125% formic acid, pH
CH:SOLVENT_A                     	3
CH:SOLVENT_B                     	95:5 v/v acetonitrile:ultrapure water w/ 10 mM ammonium formiate + 0.125% formic
CH:SOLVENT_B                     	acid, pH 3
CH:COLUMN_PRESSURE               	200-700 bar
CH:INJECTION_TEMPERATURE         	4 C
CH:INTERNAL_STANDARD             	See data dictionary
CH:RETENTION_TIME                	See data dictionary
CH:SAMPLE_INJECTION              	3uL
CH:ANALYTICAL_TIME               	14 min
CH:CAPILLARY_VOLTAGE             	4500 V
CH:TIME_PROGRAM                  	16.75 min
CH:WEAK_WASH_SOLVENT_NAME        	1:1 ACN:H2O
CH:STRONG_WASH_SOLVENT_NAME      	1:1 ACN:H2O
CH:TARGET_SAMPLE_TEMPERATURE     	Autosampler temp 4 C
CH:RANDOMIZATION_ORDER           	Excel generated
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	WCMC Metabolomics Core
AN:SOFTWARE_VERSION              	ChromaTOF
AN:DATA_FORMAT                   	.d
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6550 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:CAPILLARY_VOLTAGE             	3500 V
MS:COLLISION_GAS                 	Nitrogen
MS:DRY_GAS_FLOW                  	13 L/min
MS:DRY_GAS_TEMP                  	200 C
MS:FRAGMENT_VOLTAGE              	175 V
MS:FRAGMENTATION_METHOD          	Auto MS/MS
MS:ION_SOURCE_TEMPERATURE        	325 C
MS:ION_SPRAY_VOLTAGE             	1000 V
MS:IONIZATION                    	Neg
MS:PRECURSOR_TYPE                	Intact Molecule
MS:REAGENT_GAS                   	Nitrogen
MS:SOURCE_TEMPERATURE            	325 C
MS:DATAFORMAT                    	.d
MS:DESOLVATION_GAS_FLOW          	11 L/min
MS:DESOLVATION_TEMPERATURE       	350 C
MS:NEBULIZER                     	35 psig
MS:OCTPOLE_VOLTAGE               	750 V
MS:RESOLUTION_SETTING            	extended dynamic range
MS:SCAN_RANGE_MOVERZ             	60-1700 Da
MS:SCANNING_CYCLE                	2 Hz
MS:SCANNING_RANGE                	60-1700 Da
MS:SKIMMER_VOLTAGE               	1850 V
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	counts
MS_METABOLITE_DATA_START
Samples	BH28_HILIC.d	BH29_HILIC.d	BH30_HILIC.d	BH31_HILIC.d	BH32_HILIC.d	BH33_HILIC.d	BH34_HILIC.d	BH35_HILIC.d	BH36_HILIC.d
Factors	Type of media samples:Base Degraded Thiamine	Type of media samples:Fractionated using RP column	Type of media samples:Fractionated using RP column	Type of media samples:Fractionated using RP column	Type of media samples:Fractionated using RP column	Type of media samples:Fractionated using RP column	Type of media samples:Fractionated using RP column	Type of media samples:Methanol Extracted	Type of media samples:Methanol Extracted
1.04_246.07	37364							6695	4275
1.04_247.06	173620							28355	19126
1.12_165.04	14310	9403			2343	3346		7711	43266
1.13_315.08	3252	2049						2424	10541
1.15_313.08	16240	11532			3090	4988		11031	58176
1.15_239.06	22836	13821			4385	7914		15969	86223
1.16_264.16	14765	3999				7495		2605	3515
1.16_473.28	35997	27183		3467	5868	16811		21496	31638
1.16_493.07	2917							2451	17647
1.16_223.03	6043	3088				2857		7542	53344
1.17_330.1	2865	2431						17130	2515
1.17_419.05	4157					2472		3488	23296
1.17_507.03	4795							3196	33310
1.18_371.07	4374	2485			2350	3691		11155	160081
1.18_449.06	2789							3059	22632
1.18_581.05	3233							2612	29540
1.18_299.03	6255	2238				3394		6703	53230
1.18_373.05	7810	2596				3685		8286	85857
1.18_421.23	14912	8639	3170	4376	7426	23444	2092	12584	33810
1.18_335.23	7094	2841		2044		8353		7123	26782
1.19_375.04	2451							2030	18143
1.19_447.06	7880	2333				4080		7206	68753
1.19_321.21	11433	8755		2593	5162	9085		7214	31298
1.2_307.2	6056	3439		2745	4859	9591		9238	64536
1.2_351.22	2457				2547	4521		5255	41559
1.21_297.05	5498	2603		2132	2214	4530		7316	104297
1.21_337.21	4111	2375		2331	2513	6095		3981	23490
1.23_241.05	3228					2145		3010	24331
1.24_279.16	4518	2540		2618	5031	5481		4111	26409
1.24_381.23	2256					4473		2339	9740
1.24_163.04	3970	35207						7514	2609
1.25_309.17	6679	5272	3135	6944	5106	11930	5398	6477	33624
1.25_265.15	41863	51473	14929	38184	52738	51749	22470	52126	245651
1.26_253.14	5439	8351	2283	9747	10356	17446	5989	9737	22827
1.27_144.05					92673			86544	66420
1.27_277.14					177444			121696	260692
1.27_158.92	4957	42596	2629	3320				14342	8902
1.28_293.18	44260	56955	16842	27447	29897	41360	18689	24121	122302
1.28_121.03	6245	93245	2976	252209	3062			165274	117566
1.29_369.88	14494	2319	2567	4188	5748	7873	4648	2547	3130
1.29_426.97	36767	5931							2665
1.33_315.25	5091	8122			5774	2400		4078	13014
1.38_339.2	40785	50387	23919	34346	43966	81829	14317	23513	29961
1.39_326.19	14268	29176	27954	38296	43422	63784	23737	21258	11291
1.41_325.18	67908	151412	147107	196458	230597	341931	120814	113813	136761
1.41_312.17	13596	49982	35272	48005	51149	69900	37428	30413	9905
1.43_329.23				16917				24190	25822
1.43_311.17	76987	283423	203975	270414	288429	392600	201083	163862	166461
1.43_151.04		29564		13802				18132	
1.43_313.17	4386	16525	11073	15151	15812	21453	10968	9765	10603
1.46_283.09	2257	17940			2666	3247	2159	21150	5954
1.46_297.15	24072	182917	98576	131365	141884	173053	98125	81545	78792
1.47_157.05		121755						57027	15134
1.48_112.99	7093	44107	18349	32667	47758	82630	67149	101894	726745
1.49_242.18	40866	36792	14691	14634	10045	13516	12834	12444	22250
1.51_463.16				15056	26870	32366	13983		
1.51_498.95	11863	19608	8626	9618	12516	14114	6508	36959	21201
1.51_561.14	3577	47181						62675	33501
1.52_163.04	3164	25305				3766			18569
1.54_269.08	129941	2488626	12013	4319				3313867	1164411
1.55_231.16				51811				19623	25637
1.55_122.06	3673	72059						98797	34043
1.55_225.09	4759	102817						137109	49622
1.55_270.08	15135	315950						430923	147246
1.56_417.15		35076			14073	17925			
1.56_94.93	11748		4237	4905	4845	7291	7105	2766	7314
1.56_160.9	523383	3685	13568	32382	37515	73162	49409	69091	233194
1.56_187.09	2430	40492	2817	5632	6567	6687	5361	33775	8934
1.56_162.89	510767	3022	13414	31931	35472	68481	50372	67860	231099
1.56_92.93	18707		5956	7043	6659	11119	10711	4023	10820
1.56_118.9	685096	5208	19748	44281	49547	93254	66931	92500	307140
1.57_326.8	199678		5122	12395	12964	25967	18679	23410	85013
1.57_116.91	689210	5454	20776	45059	51869	91525	65313	94004	309477
1.57_164.89	155795		4274	10190	11107	20779	15299	21401	69874
1.57_322.8	121765		3733	7265	8582	15756	10569	15153	51624
1.57_120.9	221189		6058	13945	16827	30339	21156	30001	95561
1.57_324.8	245402		6039	14690	15980	32617	21923	30272	105635
1.57_328.79	82700			5333	5781	11033	8244	10747	33537
1.58_330.79	19738					2622	2103	3111	8252
1.58_122.9	21844					2982	2400	3530	9811
1.59_321.17			15765	21205	43403	44268		30703	53118
1.59_166.89	16904					2053		2453	6877
1.62_249.15		152957		110343	129281	170627			
1.69_363.14	23988							2994	2224
1.93_85.03		41110						35281	11647
1.94_214.07	3284							13009	5874
1.95_129.02	8417	324718						272929	86229
2.05_471.94	6028	9552	5313	5660	5554	5876	5759	14557	8996
2.09_250.09	27091	4939		4930				11683	11319
2.1_103.04	2548	35185						24698	18533
2.15_165.05		49005						28467	17040
2.17_153.07	4583	16582		13038				16981	25531
2.28_171.07	2805	8716	14378	17503	43218		15732	19546	3625
2.3_125.04				34706				18840	22131
2.69_111.02			43865					35070	37383
2.7_267.11				33594				13424	16050
2.78_129.06		32789						14051	22371
2.84_158.08	2280	40893						24351	9303
2.87_126.94	2033	4484						86681	99706
3.07_191.07		20662						14194	12869
3.25_498.95	4556	10306	12751	13205	12718	13334	14305	10619	10217
3.39_115.04		33431						20820	13089
3.69_144.07	4009	31344						21819	4966
3.71_116.04		13485						11723	22899
3.79_186.05		74170						58867	11827
3.79_187.04		321133						252287	43920
3.86_147.07		41828						32766	14536
4.04_144.07	9892	3735						2893	
4.19_149.05	3633	3673						7295	15690
4.29_187.04	118821	50794						46000	8918
4.3_232.08	209650	11255						90361	54872
4.32_89.03	591135	478465	19757	29102	21654	23169	24788	418296	97078
4.33_186.05	29786	12097						10630	
4.35_117.02		300533						220978	151825
4.35_145.05	13099	13521						9739	5409
4.43_101.03		48655						34513	12692
4.46_232.08	209650	4248						33512	27332
4.46_265.13	230516	2865	2155	2446	2197	2207	2096	2751	
4.49_133.05	3028	13809						10192	15856
4.6_87.01	38845	10053						10971	7988
4.71_209.09	5098	5077	10784	14907	31717	3413	14281	13163	3203
4.79_229.12	5711	6177	5030					12021	
4.85_609.04						12134		14258	17750
4.88_392.82	39018	10208						8404	4035
4.88_390.82	26303	7180						5924	2796
4.88_394.82	12189	3277						2256	
4.9_447.13		45141	19611	24352	24582	28713	19700	14863	13398
5.03_283.09	3765	25444						21350	9749
5.03_261.11		103941						70591	16706
5.05_88.04	20505	260485		2658				206334	76559
5.05_131.05	10398	155163						116894	40501
5.06_130.05	192931	2713475	15122	20775	3727	2410		2050759	745280
5.1_714.51	2408							29341	44325
5.1_716.52	3993							47618	80811
5.12_203.07	54875	46533						58431	7219
5.12_688.49	11269							125367	196207
5.12_702.51	3377							26223	48609
5.13_427.13	18067	8185						8176	
5.27_135.03	4918		26406	24664				23078	35110
5.27_199.07	4825	3301						9908	17846
5.36_202.07	1203767	85190						99885	8989
5.37_133.04	14796	10296						6192	7653
5.38_142.05	116259	10783						12627	
5.44_209.11	15159							2085	2654
5.46_133.04	14796	9881						6192	6795
5.53_113.02	4486	49077						57696	44147
5.54_130.05	1479138	186119						139313	34975
5.55_88.04	148090	22490						17562	
5.55_162.04	2897		31908					23490	29196
5.59_246.1	10332	6529						7616	8730
5.62_87.01	22047	3898602	67744	17794	4379	4102	2986	3541156	2419186
5.68_105.02		156729						108817	37716
5.68_87.09		274113						248328	162251
5.72_215.1	7937	18050						19789	3778
6.23_355.1	13417	13666		20715				20069	12149
6.27_328.08	27944	10234		15604				17034	8484
6.28_338.11	27032	2593		3239				5253	
6.3_380.12	14601	9569						14196	3521
6.31_292.1	47195	5021		5143				8634	3019
6.38_450.13	4344	22455						26646	6953
6.45_485.19	42264							3790	4951
6.45_524.21	144653							24540	18673
6.45_86.03	14629							11208	7174
6.45_231.1	159059							116648	60709
6.5_493.17	6701	18311						18282	4387
6.51_201.06	4048	12562						6954	3344
6.55_259.09	3833	30619						22294	3439
6.81_403.18	6023	45857						45077	
6.82_281.1	520676							4974	20199
6.85_200.06	100590	1660870						554554	177189
6.86_237.07	186463	102462						180355	55529
6.87_239.06	55781	30852						51254	15750
6.87_201.09	1396277	538409	4473					659032	189159
6.87_263.1	7117798	38212	4166	2720	11273			3971	2440
6.87_70.95	14213	5601			2746	2556	2310	4019	6075
6.88_263.1	7117798	28019	4166	2720	11273			3971	2440
6.88_80.98	11093	12423	3406	3462	2428	2388	2072	8558	8083
6.88_210.93	13219	8825	25640	19655		11864	9243	10301	19194
6.89_199.07	3581							31486	117391
6.89_113.02	4828	21806	3279					16582	22711
6.89_208.94	4122	5725	21058	18443	14739	14615	12297	9184	14675
6.89_92.93	4358	17624	4119	3060	2906	2992	2735	10245	20138
6.9_94.93	3043	11320	2878	2144	2405			6570	13757
6.9_202.08	55429	52489						58789	26016
6.91_335.05	494043	27511	2597						
6.93_259.1	30739	3995						3254	5025
6.93_335.06	494043	21046	2597						
6.98_757.41				26257	30919	36717	16500		
7.04_110.9	12561	17775						15883	10290
7.05_108.9	16398	24399						20411	13551
7.06_231.1	27086							6413	2149
7.07_118.93	26308	19500						19879	19433
7.08_120.93	10548	8606						7662	8091
7.1_128.96	113623	73216	40792	40948	42783	53986	44298	75976	99427
7.12_296.89	45393	34308			2010	2967	2009	34841	41675
7.15_212.92	12342	8160						9024	10092
7.17_548.77	18704	14917						14180	16548
7.17_380.85	31804	24839						25126	30418
7.17_464.81	17934	14861						13777	16775
7.34_213.09	23072							49841	14081
7.34_181.06	6499							14199	4398
7.34_297.05	12629							15596	4312
7.84_656.89	12025	14066						12196	8867
7.84_724.87	8817	11732						8937	6684
7.85_588.9	23013	24867		2190	2347	3139	2540	20249	17214
7.85_452.92	34295	34823	3312	3417	4065	5337	4254	31461	27504
7.86_520.91	28179	27922	2447	2592	3262	4724	3839	25254	22317
7.91_332.98		28070						15221	10337
7.92_265		31853						17409	11960
8.01_225.08	5091	32940		2057				105833	24559
8.02_179.06	15245	94814	7686	5834	2055			109695	57729
8.11_380.12	4492	14806						16478	6122
8.17_88.04	21324	81681	2213					84257	37056
8.18_180.03		661627						773269	69947
8.21_361.08	3405	39754						50756	2264
8.4_159.08	2464	33253						20440	17342
8.77_199.07	4178	36504						58483	15103
8.95_146.05	41768	188537	4269	3769				178328	41204
9.02_260.08		132474						150419	12310
9.09_215.07	3317	4625						13569	
9.1_217.08	6515	238986	2833					236904	34562
9.22_166.98	3451	24502						25212	7835
9.28_176.94	96598	138946	8772					141024	31296
9.28_194.95	364975	556138	40456					536159	105694
9.28_292.92	65877	118297	9461					98046	17585
9.3_78.96	32888	58255	9381	2928				55489	18376
9.31_86.03		13053						25187	20683
9.31_175.03	2818	42031	8032	7689				79920	58708
9.35_272.02	5113	196910	7687	2160				327771	200499
9.36_174.04	11021	638931	23902	10301	4732	3576	3229	1210347	872497
9.44_96.97	264392	375895	67141	21302	10462	7397	6911	409469	133226
9.49_562.87	18634	21901	21331	15339	8421	7239	6948	28629	24143
9.5_560.88	42470	51758	49939	34681	19525	16633	15874	68890	56515
9.94_194.93	44888	247749						249513	174947
9.94_196.93	4529	22238						23103	15469
9.95_96.97	54134	234204	19251	12918	9901	8193	17110	211919	135912
9.99_158.98	31209	67222	24595	28114	31951	31912	30819	21223	25769
10_160.98	5096	9876	4216	4430	4733	4806	4861	3151	3828
10.01_218.07	3080	21673	2785					17704	5449
10.32_304.91	13850	18440	12795	15083	18218	21367	22044	9294	12676
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	m/z rounded	m/z	RT rounded	RT
1.04_246.07	246.0700	246.0669	1.0400	1.036
1.04_247.06	247.0600	247.0634	1.0400	1.044
1.12_165.04	165.0400	165.0410	1.1200	1.120
1.13_315.08	315.0800	315.0760	1.1300	1.127
1.15_313.08	313.0800	313.0811	1.1500	1.146
1.15_239.06	239.0600	239.0607	1.1500	1.149
1.16_264.16	264.1600	264.1605	1.1600	1.156
1.16_473.28	473.2800	473.2825	1.1600	1.160
1.16_493.07	493.0700	493.0681	1.1600	1.163
1.16_223.03	223.0300	223.0285	1.1600	1.165
1.17_330.1	330.1000	330.1009	1.1700	1.166
1.17_419.05	419.0500	419.0503	1.1700	1.168
1.17_507.03	507.0300	507.0336	1.1700	1.174
1.18_371.07	371.0700	371.0664	1.1800	1.176
1.18_449.06	449.0600	449.0599	1.1800	1.177
1.18_581.05	581.0500	581.0512	1.1800	1.177
1.18_299.03	299.0300	299.0293	1.1800	1.180
1.18_373.05	373.0500	373.0478	1.1800	1.180
1.18_421.23	421.2300	421.2266	1.1800	1.181
1.18_335.23	335.2300	335.2260	1.1800	1.183
1.19_375.04	375.0400	375.0398	1.1900	1.188
1.19_447.06	447.0600	447.0641	1.1900	1.190
1.19_321.21	321.2100	321.2128	1.1900	1.191
1.2_307.2	307.2000	307.1951	1.2000	1.200
1.2_351.22	351.2200	351.2210	1.2000	1.204
1.21_297.05	297.0500	297.0473	1.2100	1.210
1.21_337.21	337.2100	337.2068	1.2100	1.212
1.23_241.05	241.0500	241.0462	1.2300	1.232
1.24_279.16	279.1600	279.1626	1.2400	1.236
1.24_381.23	381.2300	381.2343	1.2400	1.238
1.24_163.04	163.0400	163.0402	1.2400	1.241
1.25_309.17	309.1700	309.1739	1.2500	1.247
1.25_265.15	265.1500	265.1481	1.2500	1.249
1.26_253.14	253.1400	253.1448	1.2600	1.262
1.27_144.05	144.0500	144.0455	1.2700	1.270
1.27_277.14	277.1400	277.1445	1.2700	1.270
1.27_158.92	158.9200	158.9250	1.2700	1.272
1.28_293.18	293.1800	293.1769	1.2800	1.278
1.28_121.03	121.0300	121.0294	1.2800	1.285
1.29_369.88	369.8800	369.8776	1.2900	1.286
1.29_426.97	426.9700	426.9683	1.2900	1.288
1.33_315.25	315.2500	315.2534	1.3300	1.332
1.38_339.2	339.2000	339.1997	1.3800	1.382
1.39_326.19	326.1900	326.1879	1.3900	1.388
1.41_325.18	325.1800	325.1842	1.4100	1.411
1.41_312.17	312.1700	312.1727	1.4100	1.413
1.43_329.23	329.2300	329.2326	1.4300	1.428
1.43_311.17	311.1700	311.1690	1.4300	1.432
1.43_151.04	151.0400	151.0402	1.4300	1.433
1.43_313.17	313.1700	313.1681	1.4300	1.434
1.46_283.09	283.0900	283.0949	1.4600	1.458
1.46_297.15	297.1500	297.1527	1.4600	1.462
1.47_157.05	157.0500	157.0502	1.4700	1.466
1.48_112.99	112.9900	112.9854	1.4800	1.482
1.49_242.18	242.1800	242.1755	1.4900	1.485
1.51_463.16	463.1600	463.1608	1.5100	1.506
1.51_498.95	498.9500	498.9533	1.5100	1.507
1.51_561.14	561.1400	561.1427	1.5100	1.508
1.52_163.04	163.0400	163.0375	1.5200	1.520
1.54_269.08	269.0800	269.0780	1.5400	1.537
1.55_231.16	231.1600	231.1602	1.5500	1.549
1.55_122.06	122.0600	122.0597	1.5500	1.554
1.55_225.09	225.0900	225.0870	1.5500	1.554
1.55_270.08	270.0800	270.0786	1.5500	1.554
1.56_417.15	417.1500	417.1545	1.5600	1.560
1.56_94.93	94.9300	94.9259	1.5600	1.560
1.56_160.9	160.9000	160.8974	1.5600	1.563
1.56_187.09	187.0900	187.0947	1.5600	1.564
1.56_162.89	162.8900	162.8946	1.5600	1.564
1.56_92.93	92.9300	92.9286	1.5600	1.564
1.56_118.9	118.9000	118.9045	1.5600	1.564
1.57_326.8	326.8000	326.7958	1.5700	1.565
1.57_116.91	116.9100	116.9074	1.5700	1.565
1.57_164.89	164.8900	164.8916	1.5700	1.567
1.57_322.8	322.8000	322.8015	1.5700	1.568
1.57_120.9	120.9000	120.9017	1.5700	1.569
1.57_324.8	324.8000	324.7988	1.5700	1.569
1.57_328.79	328.7900	328.7928	1.5700	1.572
1.58_330.79	330.7900	330.7902	1.5800	1.583
1.58_122.9	122.9000	122.8987	1.5800	1.584
1.59_321.17	321.1700	321.1741	1.5900	1.585
1.59_166.89	166.8900	166.8888	1.5900	1.595
1.62_249.15	249.1500	249.1547	1.6200	1.616
1.69_363.14	363.1400	363.1416	1.6900	1.691
1.93_85.03	85.0300	85.0298	1.9300	1.930
1.94_214.07	214.0700	214.0726	1.9400	1.936
1.95_129.02	129.0200	129.0193	1.9500	1.947
2.05_471.94	471.9400	471.9425	2.0500	2.053
2.09_250.09	250.0900	250.0928	2.0900	2.090
2.1_103.04	103.0400	103.0394	2.1000	2.101
2.15_165.05	165.0500	165.0544	2.1500	2.151
2.17_153.07	153.0700	153.0665	2.1700	2.170
2.28_171.07	171.0700	171.0661	2.2800	2.279
2.3_125.04	125.0400	125.0354	2.3000	2.295
2.69_111.02	111.0200	111.0201	2.6900	2.693
2.7_267.11	267.1100	267.1085	2.7000	2.704
2.78_129.06	129.0600	129.0557	2.7800	2.781
2.84_158.08	158.0800	158.0823	2.8400	2.840
2.87_126.94	126.9400	126.9360	2.8700	2.873
3.07_191.07	191.0700	191.0735	3.0700	3.065
3.25_498.95	498.9500	498.9536	3.2500	3.246
3.39_115.04	115.0400	115.0399	3.3900	3.391
3.69_144.07	144.0700	144.0666	3.6900	3.690
3.71_116.04	116.0400	116.0352	3.7100	3.712
3.79_186.05	186.0500	186.0462	3.7900	3.786
3.79_187.04	187.0400	187.0426	3.7900	3.789
3.86_147.07	147.0700	147.0663	3.8600	3.855
4.04_144.07	144.0700	144.0667	4.0400	4.036
4.19_149.05	149.0500	149.0460	4.1900	4.187
4.29_187.04	187.0400	187.0431	4.2900	4.288
4.3_232.08	232.0800	232.0834	4.3000	4.303
4.32_89.03	89.0300	89.0253	4.3200	4.317
4.33_186.05	186.0500	186.0468	4.3300	4.331
4.35_117.02	117.0200	117.0202	4.3500	4.353
4.35_145.05	145.0500	145.0514	4.3500	4.355
4.43_101.03	101.0300	101.0260	4.4300	4.427
4.46_232.08	232.0800	232.0825	4.4600	4.456
4.46_265.13	265.1300	265.1344	4.4600	4.461
4.49_133.05	133.0500	133.0516	4.4900	4.491
4.6_87.01	87.0100	87.0097	4.6000	4.603
4.71_209.09	209.0900	209.0948	4.7100	4.713
4.79_229.12	229.1200	229.1197	4.7900	4.790
4.85_609.04	609.0400	609.0379	4.8500	4.854
4.88_392.82	392.8200	392.8197	4.8800	4.879
4.88_390.82	390.8200	390.8213	4.8800	4.881
4.88_394.82	394.8200	394.8177	4.8800	4.881
4.9_447.13	447.1300	447.1341	4.9000	4.900
5.03_283.09	283.0900	283.0917	5.0300	5.030
5.03_261.11	261.1100	261.1094	5.0300	5.035
5.05_88.04	88.0400	88.0410	5.0500	5.053
5.05_131.05	131.0500	131.0540	5.0500	5.055
5.06_130.05	130.0500	130.0512	5.0600	5.058
5.1_714.51	714.5100	714.5082	5.1000	5.099
5.1_716.52	716.5200	716.5228	5.1000	5.104
5.12_203.07	203.0700	203.0747	5.1200	5.121
5.12_688.49	688.4900	688.4921	5.1200	5.121
5.12_702.51	702.5100	702.5075	5.1200	5.124
5.13_427.13	427.1300	427.1332	5.1300	5.129
5.27_135.03	135.0300	135.0312	5.2700	5.267
5.27_199.07	199.0700	199.0724	5.2700	5.274
5.36_202.07	202.0700	202.0708	5.3600	5.355
5.37_133.04	133.0400	133.0443	5.3700	5.365
5.38_142.05	142.0500	142.0494	5.3800	5.381
5.44_209.11	209.1100	209.1051	5.4400	5.441
5.46_133.04	133.0400	133.0351	5.4600	5.459
5.53_113.02	113.0200	113.0235	5.5300	5.529
5.54_130.05	130.0500	130.0497	5.5400	5.537
5.55_88.04	88.0400	88.0410	5.5500	5.552
5.55_162.04	162.0400	162.0394	5.5500	5.554
5.59_246.1	246.1000	246.0972	5.5900	5.591
5.62_87.01	87.0100	87.0093	5.6200	5.616
5.68_105.02	105.0200	105.0187	5.6800	5.678
5.68_87.09	87.0900	87.0949	5.6800	5.681
5.72_215.1	215.1000	215.1027	5.7200	5.722
6.23_355.1	355.1000	355.0998	6.2300	6.231
6.27_328.08	328.0800	328.0806	6.2700	6.268
6.28_338.11	338.1100	338.1096	6.2800	6.277
6.3_380.12	380.1200	380.1198	6.3000	6.300
6.31_292.1	292.1000	292.1041	6.3100	6.313
6.38_450.13	450.1300	450.1255	6.3800	6.380
6.45_485.19	485.1900	485.1871	6.4500	6.450
6.45_524.21	524.2100	524.2097	6.4500	6.450
6.45_86.03	86.0300	86.0259	6.4500	6.452
6.45_231.1	231.1000	231.0991	6.4500	6.452
6.5_493.17	493.1700	493.1675	6.5000	6.501
6.51_201.06	201.0600	201.0597	6.5100	6.513
6.55_259.09	259.0900	259.0940	6.5500	6.552
6.81_403.18	403.1800	403.1833	6.8100	6.811
6.82_281.1	281.1000	281.0961	6.8200	6.822
6.85_200.06	200.0600	200.0575	6.8500	6.847
6.86_237.07	237.0700	237.0670	6.8600	6.863
6.87_239.06	239.0600	239.0639	6.8700	6.865
6.87_201.09	201.0900	201.0892	6.8700	6.868
6.87_263.1	263.1000	263.0978	6.8700	6.868
6.87_70.95	70.9500	70.9482	6.8700	6.873
6.88_263.1	263.1000	263.1002	6.8800	6.878
6.88_80.98	80.9800	80.9770	6.8800	6.879
6.88_210.93	210.9300	210.9313	6.8800	6.881
6.89_199.07	199.0700	199.0738	6.8900	6.889
6.89_113.02	113.0200	113.0249	6.8900	6.891
6.89_208.94	208.9400	208.9352	6.8900	6.892
6.89_92.93	92.9300	92.9295	6.8900	6.892
6.9_94.93	94.9300	94.9266	6.9000	6.903
6.9_202.08	202.0800	202.0828	6.9000	6.905
6.91_335.05	335.0500	335.0523	6.9100	6.909
6.93_259.1	259.1000	259.0976	6.9300	6.929
6.93_335.06	335.0600	335.0555	6.9300	6.931
6.98_757.41	757.4100	757.4134	6.9800	6.977
7.04_110.9	110.9000	110.9007	7.0400	7.043
7.05_108.9	108.9000	108.9036	7.0500	7.045
7.06_231.1	231.1000	231.0994	7.0600	7.060
7.07_118.93	118.9300	118.9320	7.0700	7.070
7.08_120.93	120.9300	120.9290	7.0800	7.076
7.1_128.96	128.9600	128.9600	7.1000	7.099
7.12_296.89	296.8900	296.8851	7.1200	7.115
7.15_212.92	212.9200	212.9222	7.1500	7.153
7.17_548.77	548.7700	548.7705	7.1700	7.168
7.17_380.85	380.8500	380.8466	7.1700	7.170
7.17_464.81	464.8100	464.8089	7.1700	7.172
7.34_213.09	213.0900	213.0887	7.3400	7.339
7.34_181.06	181.0600	181.0624	7.3400	7.342
7.34_297.05	297.0500	297.0499	7.3400	7.342
7.84_656.89	656.8900	656.8859	7.8400	7.839
7.84_724.87	724.8700	724.8731	7.8400	7.839
7.85_588.9	588.9000	588.8983	7.8500	7.851
7.85_452.92	452.9200	452.9237	7.8500	7.853
7.86_520.91	520.9100	520.9111	7.8600	7.856
7.91_332.98	332.9800	332.9831	7.9100	7.910
7.92_265	265.0000	264.9958	7.9200	7.916
8.01_225.08	225.0800	225.0844	8.0100	8.013
8.02_179.06	179.0600	179.0572	8.0200	8.016
8.11_380.12	380.1200	380.1210	8.1100	8.108
8.17_88.04	88.0400	88.0416	8.1700	8.165
8.18_180.03	180.0300	180.0308	8.1800	8.178
8.21_361.08	361.0800	361.0806	8.2100	8.214
8.4_159.08	159.0800	159.0775	8.4000	8.396
8.77_199.07	199.0700	199.0729	8.7700	8.769
8.95_146.05	146.0500	146.0462	8.9500	8.955
9.02_260.08	260.0800	260.0779	9.0200	9.018
9.09_215.07	215.0700	215.0676	9.0900	9.090
9.1_217.08	217.0800	217.0833	9.1000	9.105
9.22_166.98	166.9800	166.9753	9.2200	9.216
9.28_176.94	176.9400	176.9364	9.2800	9.277
9.28_194.95	194.9500	194.9470	9.2800	9.279
9.28_292.92	292.9200	292.9240	9.2800	9.282
9.3_78.96	78.9600	78.9599	9.3000	9.299
9.31_86.03	86.0300	86.0257	9.3100	9.313
9.31_175.03	175.0300	175.0326	9.3100	9.314
9.35_272.02	272.0200	272.0183	9.3500	9.347
9.36_174.04	174.0400	174.0411	9.3600	9.358
9.44_96.97	96.9700	96.9701	9.4400	9.443
9.49_562.87	562.8700	562.8736	9.4900	9.493
9.5_560.88	560.8800	560.8754	9.5000	9.499
9.94_194.93	194.9300	194.9285	9.9400	9.939
9.94_196.93	196.9300	196.9253	9.9400	9.941
9.95_96.97	96.9700	96.9690	9.9500	9.948
9.99_158.98	158.9800	158.9788	9.9900	9.991
10_160.98	160.9800	160.9773	10.0000	10.004
10.01_218.07	218.0700	218.0674	10.0100	10.010
10.32_304.91	304.9100	304.9143	10.3200	10.322
METABOLITES_END
#END