#METABOLOMICS WORKBENCH Luwen_Li_20250917_004525 DATATRACK_ID:6438 STUDY_ID:ST004216 ANALYSIS_ID:AN007015 PROJECT_ID:PR002658
VERSION             	1
CREATED_ON             	September 24, 2025, 12:17 am
#PROJECT
PR:PROJECT_TITLE                 	Paracrine stimulation of brown adipose tissue vascularization by adipocyte
PR:PROJECT_TITLE                 	O-GlcNAc signaling
PR:PROJECT_SUMMARY               	Brown adipose tissue (BAT) is extensively vascularized, which is essential for
PR:PROJECT_SUMMARY               	its physiological activities. The molecular mechanism that underpins BAT
PR:PROJECT_SUMMARY               	vascularization, however, remains poorly understood. This study presents
PR:PROJECT_SUMMARY               	evidence that acute cold exposure induces an elevation in total protein
PR:PROJECT_SUMMARY               	O-linked β-N-acetylglucosamine modification (O-GlcNAcylation) in BAT. Ablation
PR:PROJECT_SUMMARY               	of O-GlcNAc transferase in brown adipocytes drastically impairs BAT
PR:PROJECT_SUMMARY               	vascularization. Mechanistic studies demonstrate that O-GlcNAcylation of
PR:PROJECT_SUMMARY               	specificity protein 1 (SP1) in brown adipocytes enhances its transcriptional
PR:PROJECT_SUMMARY               	activity towards kielin/chordin-like protein (Kcp). Secreted KCP subsequently
PR:PROJECT_SUMMARY               	promotes BAT angiogenesis by paracrine activation of BMP signaling. Furthermore,
PR:PROJECT_SUMMARY               	boosting O-GlcNAc signaling with glucosamine supplementation effectively
PR:PROJECT_SUMMARY               	augments BAT vascularization and thermogenesis. These findings thus uncover a
PR:PROJECT_SUMMARY               	previously unrecognized role of adipocyte O-GlcNAc signaling in the
PR:PROJECT_SUMMARY               	metabolism-driven regulation of BAT vascularization and function.
PR:INSTITUTE                     	Shandong University
PR:LAST_NAME                     	li
PR:FIRST_NAME                    	luwen
PR:ADDRESS                       	Shandong University Baotuquan Campus, Baotuquan Subdistrict, Lixia District,
PR:ADDRESS                       	Jinan City, Shandong Province, China, JiNan, Shandong, 250012, China
PR:EMAIL                         	liluwenchina@outlook.com
PR:PHONE                         	18766179319
#STUDY
ST:STUDY_TITLE                   	Paracrine stimulation of brown adipose tissue vascularization by adipocyte
ST:STUDY_TITLE                   	O-GlcNAc signaling
ST:STUDY_SUMMARY                 	Brown adipose tissue (BAT) is extensively vascularized, which is essential for
ST:STUDY_SUMMARY                 	its physiological activities. The molecular mechanism that underpins BAT
ST:STUDY_SUMMARY                 	vascularization, however, remains poorly understood. This study presents
ST:STUDY_SUMMARY                 	evidence that acute cold exposure induces an elevation in total protein O-linked
ST:STUDY_SUMMARY                 	β-N-acetylglucosamine modification (O-GlcNAcylation) in BAT. Ablation of
ST:STUDY_SUMMARY                 	O-GlcNAc transferase in brown adipocytes drastically impairs BAT
ST:STUDY_SUMMARY                 	vascularization. Mechanistic studies demonstrate that OGlcNAcylation of
ST:STUDY_SUMMARY                 	specificity protein 1 (SP1) in brown adipocytes enhances its transcriptional
ST:STUDY_SUMMARY                 	activity towards kielin/chordin-like protein (Kcp). Secreted KCP subsequently
ST:STUDY_SUMMARY                 	promotes BAT angiogenesis by paracrine activation of BMP signaling. Furthermore,
ST:STUDY_SUMMARY                 	boosting O-GlcNAc signaling with glucosamine supplementation effectively
ST:STUDY_SUMMARY                 	augments BAT vascularization and thermogenesis. These findings thus uncover a
ST:STUDY_SUMMARY                 	previously unrecognized role of adipocyte O-GlcNAc signaling in the
ST:STUDY_SUMMARY                 	metabolism-driven regulation of BAT vascularization and function.
ST:INSTITUTE                     	Shandong University
ST:LAST_NAME                     	li
ST:FIRST_NAME                    	luwen
ST:ADDRESS                       	Shandong University Baotuquan Campus, Baotuquan Subdistrict, Lixia District,
ST:ADDRESS                       	Jinan City, Shandong Province, China, JiNan, Shandong, 250012, China
ST:EMAIL                         	liluwenchina@outlook.com
ST:PHONE                         	18766179319
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	23P10760001	Genotype:Wild-type | Sample source:brown adipose tissue	Treatment=control; RAW_FILE_NAME(Raw file name)=23P10760001_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760001_BEHC18_NEG.RAW
SUBJECT_SAMPLE_FACTORS           	-	23P10760002	Genotype:Wild-type | Sample source:brown adipose tissue	Treatment=control; RAW_FILE_NAME(Raw file name)=23P10760002_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760002_BEHC18_NEG.RAW
SUBJECT_SAMPLE_FACTORS           	-	23P10760003	Genotype:Wild-type | Sample source:brown adipose tissue	Treatment=control; RAW_FILE_NAME(Raw file name)=23P10760003_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760003_BEHC18_NEG.RAW
SUBJECT_SAMPLE_FACTORS           	-	23P10760004	Genotype:Wild-type | Sample source:brown adipose tissue	Treatment=control; RAW_FILE_NAME(Raw file name)=23P10760004_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760004_BEHC18_NEG.RAW
SUBJECT_SAMPLE_FACTORS           	-	23P10760005	Genotype:Wild-type | Sample source:brown adipose tissue	Treatment=cold; RAW_FILE_NAME(Raw file name)=23P10760005_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760005_BEHC18_NEG.RAW
SUBJECT_SAMPLE_FACTORS           	-	23P10760006	Genotype:Wild-type | Sample source:brown adipose tissue	Treatment=cold; RAW_FILE_NAME(Raw file name)=23P10760006_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760006_BEHC18_NEG.RAW
SUBJECT_SAMPLE_FACTORS           	-	23P10760007	Genotype:Wild-type | Sample source:brown adipose tissue	Treatment=cold; RAW_FILE_NAME(Raw file name)=23P10760007_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760007_BEHC18_NEG.RAW
SUBJECT_SAMPLE_FACTORS           	-	23P10760008	Genotype:Wild-type | Sample source:brown adipose tissue	Treatment=cold; RAW_FILE_NAME(Raw file name)=23P10760008_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760004_BEHC18_NEG.RAW
#COLLECTION
CO:COLLECTION_SUMMARY            	The samples were obtained from brown adipose tissue of C57 mice. Brown adipose
CO:COLLECTION_SUMMARY            	tissue was harvested from the mice, with surrounding white adipose tissue
CO:COLLECTION_SUMMARY            	removed. The tissue was stored in liquid nitrogen for subsequent analysis and
CO:COLLECTION_SUMMARY            	testing.
CO:SAMPLE_TYPE                   	Brown adipose
#TREATMENT
TR:TREATMENT_SUMMARY             	The mice were exposed to 4°C for cold stimulation over a period of two days,
TR:TREATMENT_SUMMARY             	with sufficient food and water provided throughout the experiment. The control
TR:TREATMENT_SUMMARY             	group mice were maintained at 23°C, with all other housing conditions
TR:TREATMENT_SUMMARY             	consistent with the cold-stimulated group. Brown adipose tissue was collected
TR:TREATMENT_SUMMARY             	from all mice after two days.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Sample Collection & Prep: Mouse brown fat was dissected on ice, cleaned of white
SP:SAMPLEPREP_SUMMARY            	fat, blotted dry, snap-frozen in liquid nitrogen, and stored at -80°C.
SP:SAMPLEPREP_SUMMARY            	Metabolite Extraction: Tissue was homogenized in a methanol-acetonitrile-water
SP:SAMPLEPREP_SUMMARY            	solution, settled, centrifuged, and freeze-dried. The dried metabolites were
SP:SAMPLEPREP_SUMMARY            	then dissolved in 50% methanol. Analysis: Metabolites were separated and
SP:SAMPLEPREP_SUMMARY            	analyzed using a UPLC system coupled to a high-resolution mass spectrometer.
SP:SAMPLEPREP_SUMMARY            	Data Processing: The data was analyzed using Compound Discoverer software with
SP:SAMPLEPREP_SUMMARY            	searches against multiple metabolomic databases (BMDB, mzCloud, ChemSpider).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters 2777C
CH:COLUMN_NAME                   	Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A                     	Aqueous solution containing 10 mM ammonium formate
CH:SOLVENT_B                     	95% methanol containing 10 mM ammonium formate
CH:FLOW_GRADIENT                 	0 - 1 min: 2% B 1 - 9 min: 2% to 98% B 9 - 12 min: 98% B 12 - 12.1 min: 98% to
CH:FLOW_GRADIENT                 	2% B 12.1 - 15 min: 2% B
CH:FLOW_RATE                     	0.35 mL/min
CH:COLUMN_TEMPERATURE            	45 °C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	ata-dependent acquisition (DDA) of both MS¹ and MS² spectra was performed
MS:MS_COMMENTS                   	using a Q Exactive HF mass spectrometer (Thermo Fisher Scientific, USA). The
MS:MS_COMMENTS                   	full-scan mass range was set to m/z 70–1050. MS¹ spectra were acquired at a
MS:MS_COMMENTS                   	resolution of 120,000 with an AGC target of 3e6 and a maximum injection time
MS:MS_COMMENTS                   	(IT) of 100 ms. Based on precursor intensity, the top 3 ions were selected for
MS:MS_COMMENTS                   	fragmentation. MS² spectra were acquired at a resolution of 30,000 with an AGC
MS:MS_COMMENTS                   	target of 1e5 and a maximum IT of 50 ms. Stepped normalized collision energy
MS:MS_COMMENTS                   	(stepped NCE) was set to 20, 40, and 60 eV.Data analysis was conducted using the
MS:MS_COMMENTS                   	Compound Discoverer 3.3 software (Thermo Fisher) in conjunction with the BMDB
MS:MS_COMMENTS                   	(UW Metabolome Database, BGI Metabolome Database), mzCloud database, and
MS:MS_COMMENTS                   	ChemSpider online database
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	23P10760001	23P10760002	23P10760003	23P10760004	23P10760005	23P10760006	23P10760007	23P10760008
Factors	Genotype:Wild-type | Sample source:brown adipose tissue	Genotype:Wild-type | Sample source:brown adipose tissue	Genotype:Wild-type | Sample source:brown adipose tissue	Genotype:Wild-type | Sample source:brown adipose tissue	Genotype:Wild-type | Sample source:brown adipose tissue	Genotype:Wild-type | Sample source:brown adipose tissue	Genotype:Wild-type | Sample source:brown adipose tissue	Genotype:Wild-type | Sample source:brown adipose tissue
Fumaric acid	13108465.6448432	12180734.8037461	13719063.3233281	10429792.9252824	43499826.1369482	38124077.491641	44182323.0508581	36535004.5518934
Pyruvic acid	111764089.748446	109554864.27561	127930581.60518	90398936.2566347	343456014.130667	310570550.788548	362047314.246549	291838550.015978
Citrate	180470847.901476	127064449.913735	158220032.793593	170997827.881333	102851384.980976	225044592.160645	183154405.258082	241762226.840756
L-aspartate	37427611.294769	43369616.5853023	26268089.8710975	47739878.8447117	38176818.7555194	33405271.1205549	22298927.095697	36984964.3560838
D-fructose	28915773.5928146	34485830.3689197	27302974.4550401	32911716.6236284	8698792.65850936	9262693.45694158	8715568.65085562	9422831.92148427
Taurine	479628845.534626	525491791.541071	424727820.039379	526921930.670438	551610623.341171	648452063.485206	629672931.074237	624407846.841257
L-Serine	17995766.6371844	18784966.1356312	13951525.1377809	15695793.7362982	10146355.5212473	12777982.2086373	10324826.1687797	10839504.5745114
D-Glutamine	39418949.1395052	49134151.1280766	35653069.0011492	40977449.470483	34904455.6721723	47402972.3169597	33606431.4596612	38266072.0359716
Glycine	3275081.55883023	3404574.36283408	2584881.02489896	2881933.33077657	1871059.12007581	2328366.71369129	2036940.0685935	1958382.23288105
L-Threonine	20223923.852784	22261748.2098034	14506301.9248831	16161875.4006708	10695154.4602862	14289114.0463091	11741365.3329445	12836743.295408
Inosine 5'-phosphate	37481633.8032596	37237391.6933325	24222363.8110335	47828771.6014083	43069034.0872767	49460476.6393695	46198981.7484229	48516307.7205712
L-Proline	4085533.38554517	4022294.9288175	2942110.8950013	3549975.88507915	2380206.19988569	2591130.37618031	1995690.41007152	2384421.94000832
Uridine	43113677.31	47955961.1006844	36351223.9479816	44906244.0182209	23680682.5222852	29571187.7448116	17263701.7161849	23863716.8169342
Linoleic acid	1235756339.07778	1492439066.28604	1109934429.63791	1297063816.20369	1374568605.18239	1534653711.71955	1293559623.90797	1377435962.15728
4-Pyridoxic acid	1233601.81068548	1085222.66320829	657727.141978906	768170.301954303	2685689.02072321	2932291.24602517	2189109.02659824	2944163.01115564
L-Tryptophan	21592464.3369671	23013709.6191793	16544533.4195046	18849906.9017965	15357697.4296661	17849431.1003268	14583601.4849826	17479476.7953005
Hexanoylglycine	2209263.93323965	1696768.83019218	1916223.7827103	1391429.58242371	2288805.2209405	2890914.41597204	3174504.50955386	4208497.81870474
Myristic acid	10015461.539037	6643981.53238002	3787263.96774779	7585947.64403135	4615821.85376299	5966179.10965672	4532311.53683279	5349379.83628473
Uridine 5'-diphosphoglucuronic acid	219870.363348385	188235.635622455	249951.691687047	376758.732101614	845938.342683403	775254.453244241	902271.036570176	1135980.01706698
a-D-Glucose-1,6-bisphosphate	8939316.00500828	7132657.98140119	9249056.15093215	10317496.1935061	5436697.32245156	3976694.98736414	4649837.94254041	6819531.64101898
2-Furoic acid	11688303.3657606	10875991.3290721	1200204.63463252	14317689.537699	9632651.71980506	9057007.86937479	17491505.5340174	22436344.9682179
Glutaconic acid	8809330.14149254	6798586.4681915	8177487.83743672	8137730.09447325	4902619.64251175	12343291.4613565	10373499.652531	11035756.2804887
D-Glucose 6-phosphate	109907249.503653	110367310.236947	121969839.783263	86832238.1906358	64506221.5691566	99301306.3806124	96392769.6303733	82673511.7352414
D-Sedoheptulose 7-phosphate	9844680.0133363	9691746.1493427	10134255.7788982	7165330.84527635	6339158.86202155	8683127.57305677	7829900.73839516	6860529.00441497
DL-Malic acid	111764089.748446	109554864.27561	127930581.60518	90398936.2566347	343456014.130667	310570550.788548	362047314.246549	291838550.015978
Uridine 5'-diphosphogalactose	1384000.86084482	1181669.03980558	1657993.49876838	786190.353347226	435638.309365545	1788005.73468043	1505774.73848875	914855.341024737
cis-Aconitic acid	6671002.96560251	5356201.36514133	6678645.81148224	6240191.40466268	5036161.74028686	14834485.2893864	12561186.2302403	12230595.7697006
D-Ribose-1-phosphate	10963866.9205381	11523046.2419463	10241204.431613	9947329.96011844	10186615.3242303	13249826.0807652	10408352.6717244	11071449.3584812
UDP-N-acetylglucosamine	4074288.9297986	4731649.56632225	4105469.5501427	4850926.74495146	1758207.78658046	2392377.87274411	2042260.97421444	2098992.28428051
CDP-ethanolamine	1342891.33266405	1418435.97774063	1030196.75420325	1271126.98534856	787964.29147133	1175000.27224109	1180542.35785852	1192212.31210458
Glycylglycine	6525592.98594811	6424828.57286897	7269196.85046216	2932136.05257157	2765777.19140091	5533029.07004772	5680874.98594713	3814769.71477082
DL-Lactic Acid	70545385.5282212	87754624.1360381	70808410.8952927	96811054.9724016	126379102.786491	114975479.889323	136897432.418772	167409414.928833
4-Oxoproline	4959106.14046874	8003549.72220109	5365036.36636333	16795545.5632665	7035726.94629295	6015804.71783526	8513293.7748184	6736020.85008823
DL-Alanine	21733541.4977436	21378516.151971	18896313.8816068	21743884.4976903	14022657.115474	17964809.6606238	16757971.5073442	17307598.3536925
3-Hydroxybutyric acid	5815659.12523014	5471885.56475165	3768064.81836964	5954321.53944646	24132213.6103229	18577054.6198893	22183102.5479793	28668473.2133692
5-Aminovaleric acid	31401330.3258531	30829916.3238765	22335268.6533573	23379751.0459909	18924169.3832851	25947930.5041931	22739672.9755303	19503698.858757
DL-Arginine	44568210.8286402	45731771.0149883	35210773.7292339	39067003.3748359	27455509.1779106	33730860.9975963	30650163.9703448	29616860.5985883
DL-	142396582.642427	142323793.590181	109142010.238496	102011489.14145	91719507.1981531	133525713.43176	109476299.59543	96570987.6854282
4-Dodecylbenzenesulfonic acid	22793939.6391213	28590596.5334738	23024336.1899827	25504389.1972121	23597777.8197629	27165913.4982562	27617496.647592	28186741.9895238
Isophthalic acid	15686895.8702567	16666638.5644025	15933680.616725	19078817.5282026	8511204.52871063	13613534.4649197	14322354.0730203	15001864.8265463
Docosapentaenoic acid	49833506.3996476	52061238.5946697	54420376.8683488	60228558.9640437	52866345.5879698	53895571.7612564	42071058.0775741	50070623.3582538
trans-10-Heptadecenoic acid	5142925.48066564	4925562.23445144	4267197.22428911	4727021.79390106	7216058.68479894	6409668.63411326	6276297.95182599	6650119.71075859
8Z,11Z,14Z-Eicosatrienoic acid	65867594.4218331	55912070.6500003	66587307.9962415	64041008.7798877	82795647.4861564	74485108.7057887	84707225.6091412	81833705.0903106
Adrenic acid	23494357.6198353	16339202.6777733	27973325.8106101	25179990.9961165	19983008.3346196	19733889.7461968	18288419.0640549	21586816.7831282
11(Z),14(Z)-Eicosadienoic acid	7638253.51724775	6660688.63856201	9432127.36837188	7152396.80213314	13224194.7983987	13041373.9931415	13387421.9908527	14107215.2940451
14(Z)-Eicosenoic acid	334911.706836133	207612.287049195	1356509.54745816	383583.153251937	1424147.3656258	1462151.54376958	1409530.00335252	836738.35103396
11(E)-Eicosenoic Acid	5221350.61938832	5369875.12162505	11704397.0128073	5428762.97501268	11684355.111734	11227763.2541962	12035043.563992	8069865.44156864
4-Phenolsulfonic acid	1586932.65374579	989878.212937222	1843255.56862643	518213.910228507	2023676.57745398	1182179.55056328	1893185.78729358	1258624.85939777
3-Indoxyl sulphate	982920.623191193	925018.286245269	1075945.40350145	984408.873304386	4196944.30329958	4225619.76136396	3449649.57805757	3540540.22328614
Flavin adenine dinucleotide (FAD)	7432220.28616227	11928661.8866526	11024367.3421479	11312223.7725217	12930013.4268608	14309904.7619544	12804214.6257686	8923780.91253707
N-Acetyl-4-aminosalicylic acid	489570.747682597	191793.396231198	1321254.12276589	525238.49656269	209484.424034852	169917.151620834	200682.082265719	178565.401919975
3-Hydroxydecanoic acid	3650314.322	1985785.91020771	2490327.80861917	3961978.33956438	6009510.68715133	9113079.84780403	6831133.10653408	9718572.55936552
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid	3278521.39736977	1296240.66520956	4433155.18911265	1128856.01085085	93976.6191351184	238692.832002349	313273.984216557	145300.932633679
6	3346123.73403611	2373745.00597712	3446042.63575257	2473834.9997278	229301.709565822	241001.579402187	146713.098872675	393493.046842591
12-Hydroxydodecanoic acid	5549604.2797611	2937488.54213911	3878888.17885686	5930605.69304941	4699884.61360497	8171110.12149992	6067938.35124462	7104791.5829295
(+/-)12(13)-DiHOME	4349828.46549634	6394297.28995356	3333728.41469694	6613474.8319275	855927.012361896	987545.453192266	764725.322732973	757454.478223529
(+/-)12-HpETE	8169088.09103912	9087780.4086974	12650031.5173473	7909352.07756875	2445060.46983319	5445252.18900957	3911122.91172244	3706633.76754871
(	4823502.16177787	4643592.29944468	3801281.13560384	2963369.39881903	1853067.93592313	3008019.51467948	1776871.98489019	2625301.52206968
(+/-)9,10-dihydroxy-12Z-octadecenoic acid	36948336.5998624	34383017.9617562	44354742.3911469	35252716.9154534	10095088.1801064	20575999.8717627	13881812.1436744	15847266.4644898
(+/-)9-HpODE	3570655.67667216	4263525.36888472	2726204.36753377	3211905.11567863	1607201.61791312	2943055.56131239	1245252.17663155	2137912.83980488
(R)-3-Hydroxy myristic acid	7062373.52776247	4528830.12475958	5578177.41113997	7504507.67522586	7408882.62985275	12506898.2418228	8306336.84627005	9446294.56199963
16-Hydroxyhexadecanoic acid	1777685.78270252	1665936.97030199	935599.686634299	2140211.31872498	814529.546430747	1108091.3998358	714892.29027167	757078.758224116
Myristic acid alkyne	1004415.65641512	1413086.73867766	585185.365625494	984722.878980654	4055784.70986085	5250763.76526697	3353789.76174022	4954674.02872065
(+/-)11(12)-EET	26614811.2273494	21319996.8191055	32613950.5116946	19124703.9101015	8831711.37281979	12071352.0235622	11329958.2375163	11962042.4718517
(+/-)13-HODE	6589181.28338994	6050219.45653037	3173804.52705895	4962618.51893966	4103852.00793661	4542302.42045023	2761395.16643778	3235180.86437938
5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid	2158475.96417264	1832830.1866969	2644030.82082929	1557763.44405238	579877.839834854	1142744.72655421	1056624.95527702	988722.101308027
5-[(3Z)-5-Hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid	1259535.63913349	1186578.26507979	755035.779111991	1597809.70177037	1352363.29652464	993751.682398345	645728.64534145	1157429.92277501
2-{(2S,3R,4S,5R)-5-[(4-{[Benzyl(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)methyl]-3,4-dihydroxytetrahydro-2-furanyl}-1-[4-(2-methoxyphenyl)-1-piperazinyl]ethanone	9590589.38527433	12237074.903171	8427757.81251317	17244107.9041817	47583723.6242347	31062616.4900312	18380285.0135861	43254680.7579093
Eicosapentaenoic acid	96338905.8817525	147551624.549301	60223224.3023162	131111833.010968	108832483.66356	95212961.972868	57822083.2978031	94892242.6081296
Labdanolic acid	945614.815092371	548091.214653409	695992.315406395	813027.357732994	1618732.06708777	3652119.0682303	2787910.39336836	3500142.99052231
Palmitelaidic acid	128294728.235744	76903385.9846063	53269092.3885034	104484717.393128	70455278.9093917	74576002.9185876	65577039.911422	79831087.1680008
5-[(2Z,8Z)-2,8-Pentadecadien-1-yl]-1,3-benzenediol	2449239.26976319	2856005.14547993	1773232.36050106	2797496.73592777	1157963.98163099	1456803.06306168	1079459.26559278	1240814.4186868
Docosahexaenoic acid	536883039.927805	615424644.202308	549789033.553548	612193321.019141	483639133.117294	477274765.385771	432465195.919226	532711991.033146
Arachidonic acid	478989647.21523	579859378.779293	351158165.430234	553138427.631882	763571114.47699	456935246.785449	396652265.383544	644935439.191076
6-Phosphogluconic acid	3255584.60022307	3369022.69373778	3178203.09595656	3405691.58753609	1793386.97018519	2357143.77399183	1796482.30356538	2282903.02229223
3-(4-chlorophenyl)-3-oxo-2-{2-[4-(trifluoromethoxy)phenyl]hydrazono}propanenitrile	2690022.5119098	5182330.98408532	1697711.6417006	3664041.83369669	9165328.17590617	3488094.00287486	4349916.92715097	3032309.20840399
Quinol-8-yl 5-isoxazol-5-ylthiophene-2-sulfonate	14975866.5443192	15571156.208195	14678246.4143273	12503534.6816892	9189259.59098619	15152973.9310158	12817864.6388684	12190730.88
2-Deoxyribose 5-phosphate	109907249.503653	110367310.236947	121969839.783263	86832238.1906358	64506221.5691566	99301306.3806124	96392769.6303733	82673511.7352414
Argininosuccinic acid	1389728.8202389	1180155.94371192	1069589.83791531	893705.985097388	4726270.37114136	4758403.35048885	4070795.85643886	3743578.88176401
3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid	1171327.79251372	1113085.75812884	1428478.05760713	1525548.67400867	4935565.64772812	3347525.64980323	4398993.64485823	4905094.69007036
Na-({4,5-dihydroxy-3-[(2-thienylsulfonyl)amino]-1-cyclohexen-1-yl}carbonyl)tyrosinamide	35932.1938985636	177154.185147795	34353.7182261625	237182.959975801	954046.328648304	132392.997431041	188267.813402946	161238.645376511
D-Psicose	26659859.1864245	30807213.7789805	28119834.6838582	24564251.5118775	6150245.94053086	7666280.50990955	6178810.62440091	8071811.29923292
D-(+)-Glucose	28915773.5928146	34485830.3689197	27302974.4550401	32911716.6236284	8698792.65850936	9262693.45694158	8715568.65085562	9422831.92148427
5-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1H-indole-3-carbonitrile	2396940.24543747	4186522.37085633	4761675.59421041	11907090.4	2296985.05743552	923180.293680781	682581.447812052	818123.971637393
2-amino-4-methyl-5-phenylthiophene-3-carbonitrile	191297.964652524	124859.637056838	95507.4299933667	197478.151911532	3546983.61285071	4702928.67172088	3225758.46890175	2576375.10216849
N,N-dimethyl-N'-(2-thienylmethyl)thiourea	2386224.82692367	4008816.29672714	1083532.54395591	6242696.35168357	23856787.7267078	2225873.8622737	3457607.55573337	22059563.9589121
4-(4-nitrophenylazo)aniline	1239826.03320288	57991.5396319201	998902.734710698	1041602.68431995	735031.481269479	696740.144501246	715452.515787816	696645.0442
6-(2-furyl)-2-hydroxy-4-(2-thienyl)nicotinonitrile	257873.158683209	404889.418214723	115699.438729716	580367.599771567	2951422.19626246	245666.075765291	394543.437548726	2852951.86483472
ethanedial 1-(4-chloro-2-nitrophenyl)-1-methyl-2-phenyldihydrazone	4628792.31925589	5637159.17291238	8258855.13676206	2976487.19655909	3084733.41271346	3332564.07648067	3759571.77080536	2911887.39601428
(4aS,5R,6S,8aS)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	4843437.59309199	3660094.4511829	3216691.43025288	3454542.99005491	2226735.78135561	3915104.69730315	3333599.05176557	3538115.30303333
Sorbitan monopalmitate	364719.892824666	352321.691973459	513822.190554176	341223.217085465	1131289.32977071	1109645.81105406	5305746.7518304	1014750.53728692
Salvinorin A	6060761.41887274	6204257.47282177	4936412.48804887	4788253.03140286	4641349.45035158	4074308.02466145	4604672.22446794	3650794.12640729
Corchorifatty acid F	4735551.88923204	4208299.08475193	2940945.02533171	4557597.30963568	2440941.80360983	3115684.10256357	1870341.9341533	4962224.48817275
NP-013285	1588270.86980281	1830139.79709002	1579475.9510847	1403426.18031637	1284305.99497825	1090652.03815617	1256083.23065865	1199922.38970345
NP-019547	603407.628090027	461893.486027206	500840.215134259	898530.075780079	1283608.15064303	1778529.70140459	1122304.03516073	1841501.31956619
NP-003145	1389558.95220925	1255342.29405985	662859.856892097	1388783.30450092	909848.869001999	788745.98526465	423442.942339629	814406.846775875
N-[(1S,2S,8S,8aS)-8-Hydroxy-7-{(2S)-1-[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]-1-oxo-2-propanyl}-1,4a-dimethyldecahydro-2-naphthalenyl]-5-pyrimidinecarboxamide	37651609.8833345	43171997.0999293	26837264.3559261	42371892.698347	30552673.0149396	23634101.9321772	14329985.9392012	26827101.6911291
Oleoyl-L-a-lysophosphatidic acid	722193.52063113	855570.272194526	126617.947672162	1415642.46346023	1526720.09988784	189085.402427366	223638.227833785	1296631.43048565
Docosahexaenoyl ethanolamide	549555.845795283	375450.188023241	698866.912757804	539546.288931966	1043777.81533944	969573.304491318	1215297.21405725	883380.025062556
6-Hydroxy-1-(hydroxymethyl)-5-{2-[2-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-1,4a-dimethyldecahydro-2-naphthalenyl phenylcarbamate	478452.340173508	633171.105994016	89670.8157543675	859053.606914349	3067358.32565076	484716.550096803	579522.460821938	2716479.2694393
Linoleoyl Ethanolamide	1761185.1538865	1353567.90153489	1994018.23277164	1823177.72318366	3585264.18777905	3872364.2120774	4228315.17728619	3521528.67105092
Sedoheptulose 1,7-bisphosphate; D-Sedoheptulose 1,7-bisphosphate; D-altro-Heptulose 1,7-biphosphate;	2419557.24575313	1949870.74832147	2744233.48263184	2523299.69468813	1329121.72636402	1129409.46787779	1405722.36558752	1751965.34101897
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene;	995031.91404713	575908.676012124	739306.458068091	759544.124672056	1528133.7914723	3034070.92264911	2826270.85667611	3046530.21382236
Phosphophosphinate;	340489.959622966	338765.628359461	417287.995861054	267327.528939181	3792371.44452648	2608372.20833965	3882648.37030914	2311362.90017156
4-([2,2'-bithiophen]-5-yl)but-3-yn-1-yl acetate	1447202.6333476	1262418.38956963	1694922.61587325	1036361.17146297	16144892.7123817	11599939.559779	16552962.0673187	10222286.2839236
Epithienamycin F;	260757.020452098	250103.903478294	320275.427807119	112244.174425008	761759.296846675	888725.71906287	1158452.81080671	673787.754562958
Sulfate	26313470.8031385	20702113.3178413	32896035.4268577	25183723.5271559	17348482.2615556	25810317.1003564	25253719.0935052	19989042.5884591
Pyrophosphate	36035074.6095453	37714232.9901201	28943237.5269243	37658072.2609174	30088226.9355558	34961385.19	27653306.5030393	33852053.9263772
sn-Glycero-3-phospho-1-inositol; 1-(sn-Glycero-3-phospho)-1D-myo-inositol;	1727997.51880696	2738694.87662125	1054313.13632942	2109167.69148641	1201502.17057827	581596.398179763	471454.840861782	1038711.77976829
Dimethylglycine	6195386.74260855	6738318.04746825	6228317.07880676	7135249.87501727	4281944.83080071	4311779.144	4212892.59952782	4351409.61811294
Cysteine-glutathione disulfide	2440559.82263771	1471055.22796498	2059924.62742375	1699216.43882757	192382.956419759	2075810.69582592	844927.324878708	1316658.86753401
Citramalic acid	3358076.3885317	2645065.02744865	5333911.61179686	4492575.95424335	8496668.70309969	10160980.1444014	12280457.8031309	11547284.0430206
Aminoadipic acid	1704994.44669231	2137543.87719281	1966929.33422394	1778574.41777738	1012618.59002824	909405.915281349	1291245.00349781	1180536.43068588
o6-Carboxymethyl-2'-deoxy-guanosine	3250162.83145897	3434765.09328509	3261935.06330428	4076900.6285935	3000815.62718038	3035012.43635905	2757762.2110208	3182323.5163809
L-Arabinonate;	40275231.7051483	26184960.9859929	38307846.6650177	32855268.8200858	4201097.90104038	4430347.75869617	3271077.64163895	5055238.67273092
2-Chloroticlopidine	1336871.12362466	1721408.30741052	1634840.10569623	2656317.25733655	1208535.44763166	937585.054949469	986061.570100914	1341037.19259665
Sulfinpyrazone sulfide	748440.483557386	1070329.55099344	682536.278575804	851747.002233672	806255.959595566	1285821.2045342	793306.728367756	1744520.97776407
Adipoylglycine	1745059.62912345	2653168.3267995	4059583.11748283	3335022.50643919	327349.543640304	393131.942635623	450899.281111685	354186.70608225
1,3,2-Dioxathiolane 2,2-dioxide	2141475.45450866	2277218.83012585	1275736.55927063	1817197.77026954	573127.99978105	1156100.13877524	505688.790085559	1183418.43579448
Glycerophosphoglycerol;	13164803.8111433	21193815.8518392	14806294.6018665	19004839.1922204	3172838.08104296	2911653.91153682	2248191.34785748	3061477.57057013
Glycerol 3-phosphate	3417176.36752412	5129645.66088709	4458671.96589097	3368969.96224894	646404.441050614	759671.737013455	696574.490132159	592173.656580658
Phosphodimethylethanolamine;	17113932.8981361	33189837.2377678	18386422.880396	23448985.1333066	6457873.18303703	4702928.67172088	4364533.83577028	5699608.54615065
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid	1634515.00357366	2437989.98669546	2212505.11285188	3713897.39355085	473591.148802914	400784.213291121	512898.926120248	558893.759744035
Cytosine arabinose-5'-phosphate	1704150.6172271	1708930.17598577	1573270.75320779	2091953.22392394	1758240.39443364	1785914.06979213	1669439.80683693	1806815.10827894
N'-[(4-Oxo-4H-chromen-3-yl)methylene]nicotinohydrazide	3643039.40657591	8547856.03646354	4693543.88997664	3823229.03674347	1036461.07583675	1071391.11213399	952255.325215729	1055612.52784207
HSO3-; Hydrogen sulfite; Bisulfite;	2206349.96420575	2616940.78584964	1987922.19655838	2422148.74206836	2457018.03496476	3116625.53381571	2989707.94352524	3062383.34170467
Amppd	5755151.94922687	13939172.8786081	5788666.6311176	7183916.34294109	2149772.02999346	2258922.9600645	1949556.55725489	2082634.25059123
Carnitine (Dl) Hydrochloride	7174984.66453789	18178729.2141362	8320824.59379699	8323178.31368256	1908958.31468001	1873533.31185618	1562057.79621656	1897784.79561906
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid	195003.375162373	331643.768310608	520260.588007622	675554.637668472	577381.066527486	891665.540935855	1649954.27023352	1524253.59819106
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide	1200413.06002431	1319705.50809628	1016244.32588882	1310772.16664927	1573681.07156456	1741541.43403903	1615179.10429624	1805818.92284148
Cochinchinenin A	3108346.96033137	3873529.30065498	2617251.65181374	3962193.15716011	6549244.05420177	7361638.12881488	7591908.95797834	7559906.87596131
11-Deoxytetrodotoxin;	12031000.3023385	30031307.2680861	13342715.750018	15358193.9949096	3671059.81649715	3068946.49957179	3078445.0065715	3074787.1187519
N-(2-Hydroxyethyl)-morpholine N-oxide	6889132.91445823	7537674.46269133	6259899.44496256	7288186.01748602	10015029.0161994	10911108.8522374	11563408.0461912	11580499.1834763
6,7-Dichloro-L-tryptophan;	6546426.19285766	6021975.16801414	5157445.97497339	5878979.63587859	9680692.04821389	12865457.3482738	10518891.5627814	12014434.4014699
Miglitol	7451025.69259683	8683597.21306792	6816760.317	8376937.06633905	11730091.9380303	12224325.5651722	14093998.9466409	13350558.8209128
Biotin thiamine	1487573.62314347	1164671.66734102	623937.926519176	1309605.4665353	407117.468305015	765717.408390318	416455.477697802	1053522.28502889
3-[(2Z,3E)-3-(Hydroxyimino)-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one	153991.232152948	413501.450603934	2248467.64962295	96342.1472009724	486645.356148508	639511.432813633	740031.582197499	101190.20877227
N-((2R,3R,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl)acetamide	1078994.79291172	1496935.54026673	788050.124111262	1119384.41554567	311321.553817938	482309.406366754	210524.455376338	526671.311912935
(1R)-1-Amino-2-sulfanylethanesulfinic acid	6371196.84727849	4050186.85554553	3796803.21503462	4990374.612	3654783.32875215	2179023.29506077	1207325.6616463	3671704.75656584
Validamine 7-phosphate;	1078994.79291172	1496935.54026673	788050.124111262	1119384.41554567	311321.553817938	482309.406366754	210524.455376338	526671.311912935
Allantoin	771822.636365468	890982.003554852	714385.401882222	739328.705615951	638206.322520477	772074.031005936	914632.156875002	782375.81576757
Monepantel	475715.354121806	568308.442391153	232649.540673369	731089.579896998	767225.424558086	963547.053221027	961423.999544224	901631.298822061
4-Hydroxy-4-methyl-2-oxoadipate;	1578619.88265558	1534965.8216941	1129317.42941247	1780147.1877394	2212881.54582936	2362708.83107586	2043708.41640144	2790374.30064336
Ethyl methylphosphonofluoridate	2195512.08137254	2230118.98761952	2604719.38793645	2657677.60364412	2111341.50588542	2252655.30777305	2345338.77955734	1560200.89331438
3-(2,4-Dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione	8281963.87234302	6959354.39092489	5153778.7494425	8639142.74155793	9308116.18218294	11414267.4847729	8938618.2289235	10444250.4933025
Bis(4'-chlorophenyl)methane; DDM;	1063109.46299022	950999.006768745	1146739.65217161	832855.600790167	316767.090622132	572322.350131877	461741.108532644	541401.410549199
Khellin	131322.507261381	348058.687569449	711317.885952815	33363.8209239023	1030443.99536128	1180859.53296587	1345431.42736302	51184.9438888331
4,4'-Dichlorodiphenyldichloroethane	13501395.7995159	8985766.76803781	12808759.8738149	6211233.28394375	11004165.5517171	13591435.5911568	9322802.62997183	12959335.5713219
Costatol;	15739430.9262578	13331683.4946816	14820228.4610854	10648302.3872133	15739679.5076834	18782243.2403768	15230555.5883258	17980724.7722887
Methylglucamine	4922939.97899223	5683354.89428999	4732275.91888888	6428891.93274572	3574375.43273073	2834520.43373768	2978439.57005101	4077436.33100017
L-Methionine	13069809.0634931	13339600.9077728	9634044.73169032	10084591.9499467	8426296.73966676	11581445.8157248	9115054.3074282	9531469.79256013
N-stearoyl taurine	2009703.12520196	2195174.18574857	2296769.54427338	2860908.66018307	9542570.26914322	12804554.1705276	9706894.11022045	10349140.5964792
LysoPI(0:0/18:0)	65890519.5755954	75346309.4199748	64465408.111586	75153004.8450566	61785013.581878	69285081.2943648	64220506.5793887	46946759.6154798
PE(22:4(7Z,10Z,13Z,16Z)/0:0)	818639.592602973	712897.537564789	883193.159285356	876004.617943332	1267014.83599567	1046339.80224924	1041637.67234875	1219127.75261532
PA(22:2(13Z,16Z)/0:0)	103975.440962222	269035.552829184	28203.9768815757	427446.727996466	1211766.00349555	177145.444423005	234005.86285953	872936.304421047
PS(18:0/0:0)	2656264.64327073	2390222.85057009	4611338.44309401	2875763.41262222	2885853.76115458	2145376.29885765	3116163.1860254	2208111.78099745
PG(18:0/0:0)	3065898.25372262	5306820.76559269	3141873.89946977	4941490.83078752	6568043.82944985	2523568.28271937	2241102.89779077	3260127.69927713
Lesquerolic acid	1080101.19459086	571889.408716637	972456.005615941	766032.724323054	2902242.03954345	5611123.45735351	3889374.11669546	4504961.37107889
Tris(2-butoxyethyl) phosphate	1543575.79704605	1506214.28810071	1368997.8023084	1660739.80427742	1097592.34243748	1706902.701	1345832.46773975	1465365.51650816
6-(4-(2,2-Di(4-Fluorophenyl)ethylamino)-1-piperidinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamine	1058287.04695784	1326729.58093673	2072941.68686231	1412047.60150848	1591619.19972261	740953.416373272	1459845.17796398	1094018.75585141
Arterolane	384964.737331054	337905.301465124	521414.746571516	367670.509150743	988232.612117508	1084075.42346828	5580121.39582225	974836.192195154
DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	776878.539396187	1018598.68056454	1207392.61579677	850426.654688562	1204668.74019453	777905.022663158	905538.417564964	1134218.15288492
(2E,4E)-Nonadeca-2,4-dienoic acid	1091174.86783389	1236134.46276226	1114301.46849822	1113960.62684695	1622165.71921222	1807770.62537345	1673449.72290418	1818384.43914216
PA(20:0/0:0)	1004174.55244959	2616172.64457105	669338.290680803	3624547.72325647	16221762.3377734	608729.091486797	934161.06958151	5556623.46364092
Tetracosahexaenic acid	8378782.53442456	6588876.73546557	9914509.1900179	8649027.86418203	4322357.34660525	3992389.04732564	4033556.76289649	4033377.17486943
2,2'-Dithiodiethanesulfonic acid	1015842.00971802	425823.073121421	1254570.4899763	287821.949797491	1768397.78045684	183080.308490336	587132.589202923	1480316.034
PA(22:1(11Z)/0:0)	129127.365067624	362808.255157478	63009.2858252589	402687.204165374	1277854.02340947	136951.410176977	132298.804847349	902116.313331426
Tenofovir exalidex	17237556.7734467	16102798.3012301	36705266.5849184	21530005.7841549	50920346.8102569	27298482.1251883	37221806.7721611	28378415.1851445
LysoPC(15:0/0:0)	13619930.8696726	15160859.0741139	56554945.5593165	17329411.6719212	98528113.6385583	20023794.3700789	45927400.2882654	32797836.0886931
PE(O-18:1(9Z)/0:0)	1362151.87608411	1488490.54984263	5227221.57381535	1432091.96192476	3124874.85038645	1196758.67977202	2196681.01529484	989577.238634254
10Z-Nonadecenoic acid	1266342.84319888	1221158.29992719	2328837.43712698	1381497.43696885	3289180.80465362	2268277.36106177	2996318.78197823	2517028.74965075
PS(22:2(13Z,16Z)/17:1(9Z))	8428469.46862682	9610389.85512935	5212839.67938204	947170.996692575	1568131.5740701	8394459.71357256	1363087.2738111	7850996.97819192
PE(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))	8579522.26048744	6769442.62907175	4273419.0070524	1092212.27918393	2261718.27593024	12298967.7928324	2237190.14685745	7260431.24880159
1,1,2-Trimethyl-1H-benzo[E]indole	44411417.1188258	46766272.9519472	43838691.8931737	45310666.2982766	37146853.508508	37012266.3956571	36402340.3467276	39117554.7828241
Portulacaxanthin I;	629129.490408184	674713.009561213	236927.24756276	323362.129263361	725125.920314417	2601132.05350009	536329.199189124	4740254.46654974
Diethylamino 2,5-dihydroxybenzenesulfonate	161329.378588494	1288723.12132004	605803.176499376	463304.524203403	2791732.24392553	166301.840034668	4304886.98623457	232930.794063547
(E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one	2819462.41313879	4208299.08475193	2940945.02533171	4557597.30963568	2440941.80360983	3115684.10256357	1870341.9341533	4962224.48817275
methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate	1369843.97576196	1504132.98621162	1331916.84738008	1187733.82907449	1118414.81444083	868940.045819581	1093491.15604271	1018673.67144709
7-oxo-11E-Tetradecenoic acid	6982160.4172548	8675353.65012575	8619763.63507029	10298041.6840272	15891812.0450916	24790167.7815907	14276540.4705432	23807847.9089643
1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose	454343.904502276	591043.678304281	574707.225842325	736158.319835246	1081472.19708252	1623316.41538084	964641.481707804	1553780.28905558
Methyl 7-oxo-11E-tetradecenoate	1453180.9402365	6895448.23062713	2453449.10387942	3657846.52859965	442884.848971814	328919.545465396	345519.042500903	308053.788603067
14-hydroxy-12-tetradecenoic acid	6938999.99526661	5030331.25577577	5700429.64405594	9678761.8959965	14317817.4996437	20696438.8273915	11709964.9500662	21400259.5545755
Kolanone;	314504.736161388	249465.350568798	357068.411372104	506956.161908896	3161821.06349859	2754771.33092161	3044741.21787798	2994235.46413784
9-oxo-7E-hexadecenoic acid	6231011.70126776	8185421.96258334	8589139.95545719	9350639.10144622	9149120.44259124	16163304.3579168	9844221.83191458	17505038.2758946
L-671,667	1842042.92719254	1573126.75875534	2429099.09374711	1466333.47207173	627444.483094771	908266.455019525	826279.52386358	897174.41556752
2-Hydroxydodecyl methacrylate	8845487.0699529	6933564.92917273	8050755.99002742	11673900.4158808	11535204.2423736	18401793.746091	10435344.5003504	21197983.4930448
4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one;	507501.584985808	381398.958084094	514579.015559955	688461.885838081	631858.168887357	1135610.33825254	703368.363038071	1165788.97051171
PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	3226577.85883857	6546978.77939304	2377512.26959486	5739427.77524379	4095408.47067585	3756073.51976727	1496149.22898761	2957443.38564055
(-)-Neolinderatin	254281.487605355	137808.055511419	205499.819714733	228633.274801902	1160530.94313754	1194726.89218481	1003370.44560877	1065416.03163657
a Methyl farnesoate	1615694.74313546	1609265.73277894	800099.60904679	1424004.22490125	3926651.13370713	3959663.47336929	2782678.94215136	5717968.00660459
PG(16:1(9Z)/0:0)	2604938.39349876	1659857.03336559	1137229.81236608	2753029.72857506	1445227.45087148	571025.62015909	570894.869239799	966675.956677596
Schizonepetoside E;	2509237.83124619	2777015.24612485	2695088.66251581	2474545.81458243	2606715.57154045	1990336.16110422	2262953.04088983	1784373.84787094
PS(18:2(9Z,12Z)/0:0)	614408.06439239	493555.06847749	1535130.26667071	669982.85952235	1271136.94641695	952442.961985879	3208545.41759661	833864.765981511
9-Tetradecenoic acid	1072471.80883755	1037449.49628352	555157.401831533	800502.224412705	4387193.16436663	5540608.83353487	3839127.0381694	5720999.8165773
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	621084.408691919	816420.452786244	553381.565889147	1185297.07287992	744663.580087718	515029.087370372	350977.669288712	775086.514104107
N-linoleoyl taurine	2858111.58384744	3892262.23818363	2474730.19906084	3866471.61459858	9100731.71484133	11603766.0276233	8486523.89112399	10001342.2100048
1-(2-methoxy-13-methyl-pentadecanyl)-sn-glycero-3-phosphoserine	5235751.77486564	4289446.83403932	3462286.40820585	5561810.06231179	1257241.69307893	804372.442256899	864841.602660128	1089740.38691237
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)	95178360.7741951	100263960.099925	53421442.9759399	90996885.3527141	79593066.6356399	63172356.1973105	36740340.6990404	78309437.7512987
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	6501035.49387147	4725874.7699039	6772818.42228295	6274803.54021349	2943560.254	2845991.79171494	2799685.25930816	3100259.81249479
Retaspimycin	2041061.70118111	2246454.52158263	1549567.94937378	2181438.8330106	1273679.30527579	1484671.7467063	1174308.14476942	1333841.983
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	2452423.66692958	2517362.57644076	1615148.41206102	3532632.37197204	1006102.39120571	956310.544082497	511155.177584169	1014227.93303293
OOB-PE	2546978.01049742	3788636.04637231	2567236.9573752	2825992.53287762	2414734.47782135	2189076.68837495	1956812.83697937	2244427.54727091
PE(18:3(6Z,9Z,12Z)/0:0)	3530182.17065917	3296028.61341177	3470581.50249177	3351706.42745018	7340058.52903359	6763366.51641036	5809368.61623263	6501802.98996244
1-Nonadecanoyl-glycero-3-phosphoserine	14815240.4266153	9551146.17680836	7278599.8855565	13612999.9227786	3950538.65050923	2354731.29622857	2657858.70157922	3506192.12549341
7-Hexadecynoic acid	7109640.40708435	10059056.4514199	5444404.74978223	7742405.65370077	16496224.6771371	22095540.3302578	15582314.4956765	22250588.2820315
PE(16:1(9Z)/0:0)	22915292.1152921	18793946.8470646	11477886.1106048	22110818.8030248	12331814.8683267	5559750.2515213	6927048.33711479	10036649.189811
Am-LPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	5186146.49748257	3858249.02872437	7934848.04771947	9392432.64728666	1448662.26740296	1557618.80112485	583139.965350416	1255606.48196076
N-palmitoyl taurine	2216774.31866597	2182714.23518213	1730699.46716225	2759938.78319135	6814112.64785559	10125142.3865379	7093552.15174228	8180181.62140977
PA(22:4(7Z,10Z,13Z,16Z)/0:0)	892076.5788	1198742.81571101	191690.058752502	522327.62671173	2326719.92484737	344688.663290246	2126079.2032038	1354707.58374013
OHOHA-PS	2793699.75210509	1968354.14268537	2943493.24246571	3813031.25141682	724302.408363679	864959.828373003	230053.784228556	723960.788428388
PI(20:3(8Z,11Z,14Z)/0:0)	5249376.45626015	5578623.04704741	2788561.57855695	7304327.21372992	5384277.63992883	3726091.62983175	1809465.51920446	5223193.76045709
LysoPI(16:0/0:0)	9451137.84658635	8525680.4744107	4562737.47534103	10771916.2533796	5128606.47388602	4600049.23307326	3674949.78601023	4401837.05848703
Am-LPE(0:0/18:2(9Z,12Z))	2463165.47428396	2182111.89079424	3758186.25726247	4189725.89508541	947738.601773179	1089604.22470534	366231.993787443	813977.151405487
(2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid	1328181.77194588	2519804.96994814	414543.864424703	3104218.25612874	7620884.89606357	1894216.92946669	2231642.94458648	7461769.52917752
2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate;	519220.510295705	451504.341762237	335585.74974857	536601.884213485	315806.609463669	909904.191561057	390377.857691713	819154.996787238
PG(16:0/0:0)	22289660.9004926	32438756.953111	20549179.2581827	27783702.1786755	27246802.1781223	13162365.2896789	15293560.3379355	18273394.3945051
PA(20:2(11Z,14Z)/0:0)	9177094.17145186	21256561.6528904	3179447.13286862	19093603.4634166	96030011.8472857	22400184.9464746	22198772.7359009	90102108.009049
N-oleoyl taurine	2033739.48160733	2166759.89083732	1390149.99848366	2447015.8884731	5452740.90148035	7177250.89988245	5994459.97632777	6991604.06838193
Glycerophospho-N-Arachidonoyl Ethanolamine	91003660.862268	80414018.0702422	73494392.9774094	74773125.4714928	71560524.0687629	77808495.5557696	75821721.0344299	89146474.058335
PC(17:2(9Z,12Z)/0:0)	2596787.66087303	2855172.05553461	2491010.30956167	2488360.93454554	2363841.77891917	2294762.12633919	2132271.25265088	2184670.32016625
LysoPI(18:1(9Z)/0:0)	5984030.43643587	5978961.43577741	3926666.20544306	7207357.56243971	16391981.9207737	9758748.20108131	8920746.27166693	14573774.6786487
PE(18:2(9Z,12Z)/0:0)	98171130.9331878	108900447.775642	106829592.387062	107750264.542318	137217249.700282	122874494.979459	141977486.650641	142078071.288207
17-Aminogeldanamycin	1307756.91962304	1428408.96114993	1486187.77025099	1471927.21724276	1365268.3399947	1452873.63305401	1876222.14369931	1762253.72515267
PG(18:1(9Z)/0:0)	28916018.653009	28246517.9903528	19477903.1535826	32536039.938304	31962238.1463577	24440143.7905859	17345825.2725364	28649736.8497327
3-Ethyl-4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)oxetan-2-one	217785.61397532	581544.451670399	140728.852206695	439035.618540265	728081.959333589	938113.885798113	587510.841968956	920563.876249565
Sphingosyl-phosphocholine;	906165.327005882	1350948.04649685	251788.003461665	1589308.05678881	2144139.71124223	506074.285954078	139100.731901172	380673.299190394
PA(18:0/0:0)	6329523.64306072	13285293.7113126	1468703.88368634	19717231.3198537	30822908.3505608	2690807.42951922	3163907.28592401	24324122.6337203
PG(20:2(11Z,14Z)/0:0)	558579.823338892	708743.679283203	452575.875190073	754969.466353452	913232.963946268	948282.931232645	535788.440561453	1053691.36068857
PE(20:3(8Z,11Z,14Z)/0:0)	4429758.09662659	3108163.42764768	5247536.13920981	4456805.00643027	5668410.20647736	4663069.21337163	5373496.69846127	5612355.37284109
1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine	69815771.6356782	69300895.3248318	81528823.3892233	74796269.9867452	61687745.0780348	38342050.3682821	44300231.8773037	46207674.8545814
Z-Leu-Leu-Norvalinal	2551007.21820076	3494318.74082535	4154724.63237167	3133214.27992908	2712239.88046649	1490081.954	2396729.19633091	1652480.16059094
(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid	5484781.63443268	5883382.13612098	5378959.81223358	5749622.60312191	3143640.65519001	6233583.5027399	5888500.26039554	4919542.96687557
ascr#27	142689.448132961	198674.337326554	281832.969627499	177834.211100482	511891.217843246	750283.354949698	2780740.21483197	667308.444427965
PA(20:1(11Z)/0:0)	7147979.71961785	12005700.1925899	2102175.45172114	16106738.0805219	56577659.034834	7404317.13153647	7274924.7045436	51382995.63
OHHdiA-PE	1784332.71783951	1596476.62393274	1812366.18051816	1722380.42260056	1194269.47239747	1116341.24415725	1385694.28580179	1516757.07610655
1-Heneicosanoyl-glycero-3-phosphoserine	39678872.9477151	34241271.8038014	48364669.5604583	40999723.1111406	28445504.6661114	20295553.7709291	22461076.2785895	26568455.0669142
Octadecaneperoxoic acid	7470257.94157187	6555367.68158765	9220195.97297932	11247875.2724415	7064369.98826565	8219441.83375255	6476525.79236056	8309063.6577142
PE(18:1(9Z)/0:0)	106270908.8	139508229.308874	122824243.883927	132613447.644979	206097328.633756	96676029.7749463	125102103.748136	153252819.964174
1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol	238160.994092646	342913.029151515	74424.7075321532	182327.604213542	681244.877875313	842938.484292212	1034057.80549679	978959.275200773
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	CalcMz
Fumaric acid	C00122	115.00368
Pyruvic acid	C00022	133.01428
Citrate	C00158	191.01971
L-aspartate	C00049	132.03032
D-fructose	C02336	225.0615
Taurine	C00245	124.0074
L-Serine	C00065	104.03536
D-Glutamine	C00819	145.06193
Glycine	C00037	74.02468
L-Threonine	C00188	118.05103
Inosine 5'-phosphate	C00130	347.03976
L-Proline	C00148	114.05602
Uridine	C00299	243.06201
Linoleic acid	C01595	279.23262
4-Pyridoxic acid	C00847	182.04596
L-Tryptophan	C00078	203.08265
Hexanoylglycine	NA	172.09803
Myristic acid	C06424	227.20161
Uridine 5'-diphosphoglucuronic acid	C00167	579.0271
a-D-Glucose-1,6-bisphosphate	C01231	338.98867
2-Furoic acid	C01546	111.00873
Glutaconic acid	C02214	129.01944
D-Glucose 6-phosphate	C00092	259.02206
D-Sedoheptulose 7-phosphate	C05382	289.03274
DL-Malic acid	C03668	133.01429
Uridine 5'-diphosphogalactose	C00052	565.04785
cis-Aconitic acid	C00417	173.00918
D-Ribose-1-phosphate	C00620	229.01168
UDP-N-acetylglucosamine	C00043	606.07396
CDP-ethanolamine	C00570	445.05277
Glycylglycine	C02037	131.04623
DL-Lactic Acid	C01432	89.02441
4-Oxoproline	C01877	128.03534
DL-Alanine	C01401	88.04037
3-Hydroxybutyric acid	NA	103.04007
5-Aminovaleric acid	C00431	116.0717
DL-Arginine	C02385	173.10442
DL-	C02486	130.08741
4-Dodecylbenzenesulfonic acid	NA	325.18414
Isophthalic acid	NA	165.0194
Docosapentaenoic acid	C16513	329.24846
trans-10-Heptadecenoic acid	NA	267.23277
8Z,11Z,14Z-Eicosatrienoic acid	C03242	305.24839
Adrenic acid	C16527	331.26417
11(Z),14(Z)-Eicosadienoic acid	C16525	307.26411
14(Z)-Eicosenoic acid	NA	309.27982
11(E)-Eicosenoic Acid	NA	309.27978
4-Phenolsulfonic acid	C12849	172.99145
3-Indoxyl sulphate	NA	212.00213
Flavin adenine dinucleotide (FAD)	C00016	784.15352
N-Acetyl-4-aminosalicylic acid	NA	194.04584
3-Hydroxydecanoic acid	NA	187.13397
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid	NA	329.23333
6	NA	353.23341
12-Hydroxydodecanoic acid	C08317	215.16513
(+/-)12(13)-DiHOME	C14829	313.23832
(+/-)12-HpETE	NA	317.21214
(	NA	293.21208
(+/-)9,10-dihydroxy-12Z-octadecenoic acid	NA	295.2277
(+/-)9-HpODE	NA	293.21211
(R)-3-Hydroxy myristic acid	C22001	243.19631
16-Hydroxyhexadecanoic acid	C18218	271.22766
Myristic acid alkyne	NA	223.17028
(+/-)11(12)-EET	NA	319.22768
(+/-)13-HODE	NA	295.2278
5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid	NA	321.24338
5-[(3Z)-5-Hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid	NA	319.22797
2-{(2S,3R,4S,5R)-5-[(4-{[Benzyl(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)methyl]-3,4-dihydroxytetrahydro-2-furanyl}-1-[4-(2-methoxyphenyl)-1-piperazinyl]ethanone	NA	595.28924
Eicosapentaenoic acid	C06428	301.21715
Labdanolic acid	NA	323.25917
Palmitelaidic acid	NA	253.21706
5-[(2Z,8Z)-2,8-Pentadecadien-1-yl]-1,3-benzenediol	NA	315.23315
Docosahexaenoic acid	C06429	327.23275
Arachidonic acid	C00219	303.23267
6-Phosphogluconic acid	C00345	275.01722
3-(4-chlorophenyl)-3-oxo-2-{2-[4-(trifluoromethoxy)phenyl]hydrazono}propanenitrile	NA	366.02634
Quinol-8-yl 5-isoxazol-5-ylthiophene-2-sulfonate	NA	356.9993
2-Deoxyribose 5-phosphate	NA	259.02216
Argininosuccinic acid	C03406	289.11497
3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid	NA	205.03521
Na-({4,5-dihydroxy-3-[(2-thienylsulfonyl)amino]-1-cyclohexen-1-yl}carbonyl)tyrosinamide	NA	462.08167
D-Psicose	C06468	215.03272
D-(+)-Glucose	C00031	225.06148
5-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1H-indole-3-carbonitrile	NA	286.05993
2-amino-4-methyl-5-phenylthiophene-3-carbonitrile	NA	213.04919
N,N-dimethyl-N'-(2-thienylmethyl)thiourea	NA	199.03763
4-(4-nitrophenylazo)aniline	NA	242.07809
6-(2-furyl)-2-hydroxy-4-(2-thienyl)nicotinonitrile	NA	267.02479
ethanedial 1-(4-chloro-2-nitrophenyl)-1-methyl-2-phenyldihydrazone	NA	330.07813
(4aS,5R,6S,8aS)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	NA	347.22019
Sorbitan monopalmitate	NA	401.29089
Salvinorin A	NA	431.17116
Corchorifatty acid F	NA	309.20706
NP-013285	NA	459.20234
NP-019547	NA	309.16824
NP-003145	NA	531.27216
N-[(1S,2S,8S,8aS)-8-Hydroxy-7-{(2S)-1-[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]-1-oxo-2-propanyl}-1,4a-dimethyldecahydro-2-naphthalenyl]-5-pyrimidinecarboxamide	NA	507.27223
Oleoyl-L-a-lysophosphatidic acid	NA	435.25171
Docosahexaenoyl ethanolamide	NA	416.28066
6-Hydroxy-1-(hydroxymethyl)-5-{2-[2-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-1,4a-dimethyldecahydro-2-naphthalenyl phenylcarbamate	NA	487.2827
Linoleoyl Ethanolamide	NA	368.28072
Sedoheptulose 1,7-bisphosphate; D-Sedoheptulose 1,7-bisphosphate; D-altro-Heptulose 1,7-biphosphate;	C00447	368.99923
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene;	C04606	333.02689
Phosphophosphinate;	C12022	274.02486
4-([2,2'-bithiophen]-5-yl)but-3-yn-1-yl acetate	NA	275.02114
Epithienamycin F;	C17399	393.04352
Sulfate	NA	96.96022
Pyrophosphate	NA	176.93598
sn-Glycero-3-phospho-1-inositol; 1-(sn-Glycero-3-phospho)-1D-myo-inositol;	C01225	333.05912
Dimethylglycine	NA	102.05603
Cysteine-glutathione disulfide	NA	425.08032
Citramalic acid	C00815	147.02995
Aminoadipic acid	NA	160.06178
o6-Carboxymethyl-2'-deoxy-guanosine	NA	324.09344
L-Arabinonate;	C00545	165.04052
2-Chloroticlopidine	NA	296.00787
Sulfinpyrazone sulfide	NA	387.11716
Adipoylglycine	NA	202.07212
1,3,2-Dioxathiolane 2,2-dioxide	NA	122.97602
Glycerophosphoglycerol;	C03274	245.04298
Glycerol 3-phosphate	NA	152.99597
Phosphodimethylethanolamine;	C13482	214.0486
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid	NA	190.07224
Cytosine arabinose-5'-phosphate	NA	322.04434
N'-[(4-Oxo-4H-chromen-3-yl)methylene]nicotinohydrazide	NA	292.07204
HSO3-; Hydrogen sulfite; Bisulfite;	C11481	79.95739
Amppd	NA	381.11008
Carnitine (Dl) Hydrochloride	NA	242.07976
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid	NA	252.0545
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide	NA	258.07439
Cochinchinenin A	NA	285.11225
11-Deoxytetrodotoxin;	C20026	302.1008
N-(2-Hydroxyethyl)-morpholine N-oxide	NA	146.0823
6,7-Dichloro-L-tryptophan;	C21868	271.00368
Miglitol	NA	206.10328
Biotin thiamine	NA	275.05354
3-[(2Z,3E)-3-(Hydroxyimino)-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one	NA	276.07687
N-((2R,3R,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl)acetamide	NA	256.05911
(1R)-1-Amino-2-sulfanylethanesulfinic acid	NA	139.98462
Validamine 7-phosphate;	C21216	256.05907
Allantoin	C01551	157.03677
Monepantel	NA	472.05374
4-Hydroxy-4-methyl-2-oxoadipate;	C04049	189.0405
Ethyl methylphosphonofluoridate	NA	125.01788
3-(2,4-Dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione	NA	369.02172
Bis(4'-chlorophenyl)methane; DDM;	C06641	235.00828
Khellin	NA	259.0603
4,4'-Dichlorodiphenyldichloroethane	NA	316.94784
Costatol;	C17103	332.92182
Methylglucamine	NA	194.10335
L-Methionine	C00073	148.04398
N-stearoyl taurine	NA	390.2682
LysoPI(0:0/18:0)	NA	599.3205
PE(22:4(7Z,10Z,13Z,16Z)/0:0)	NA	528.30838
PA(22:2(13Z,16Z)/0:0)	NA	489.29803
PS(18:0/0:0)	NA	524.29859
PG(18:0/0:0)	NA	511.30352
Lesquerolic acid	NA	325.27477
Tris(2-butoxyethyl) phosphate	NA	397.23592
6-(4-(2,2-Di(4-Fluorophenyl)ethylamino)-1-piperidinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamine	NA	504.27005
Arterolane	NA	391.26218
DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	NA	667.53314
(2E,4E)-Nonadeca-2,4-dienoic acid	NA	293.24845
PA(20:0/0:0)	NA	465.29863
Tetracosahexaenic acid	NA	355.26431
2,2'-Dithiodiethanesulfonic acid	NA	280.92901
PA(22:1(11Z)/0:0)	NA	491.31341
Tenofovir exalidex	NA	568.36269
LysoPC(15:0/0:0)	NA	480.30933
PE(O-18:1(9Z)/0:0)	NA	464.31463
10Z-Nonadecenoic acid	NA	295.26411
PS(22:2(13Z,16Z)/17:1(9Z))	NA	826.56331
PE(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))	NA	788.52728
1,1,2-Trimethyl-1H-benzo[E]indole	NA	208.11386
Portulacaxanthin I;	C08564	323.08843
Diethylamino 2,5-dihydroxybenzenesulfonate	NA	260.05951
(E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one	NA	309.20707
methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate	NA	449.17363
7-oxo-11E-Tetradecenoic acid	NA	239.1651
1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose	NA	307.1526
Methyl 7-oxo-11E-tetradecenoate	NA	253.1807
14-hydroxy-12-tetradecenoic acid	NA	241.18075
Kolanone;	C09948	501.30016
9-oxo-7E-hexadecenoic acid	NA	267.19625
L-671,667	NA	387.21532
2-Hydroxydodecyl methacrylate	NA	269.21194
4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one;	C14910	337.19958
PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	NA	617.27511
(-)-Neolinderatin	NA	529.33093
a Methyl farnesoate	NA	249.1858
PG(16:1(9Z)/0:0)	NA	481.25701
Schizonepetoside E;	C17638	347.17152
PS(18:2(9Z,12Z)/0:0)	NA	520.26749
9-Tetradecenoic acid	NA	225.18594
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	NA	643.29022
N-linoleoyl taurine	NA	386.23714
1-(2-methoxy-13-methyl-pentadecanyl)-sn-glycero-3-phosphoserine	NA	512.29916
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)	NA	619.29041
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	NA	568.26889
Retaspimycin	NA	586.31558
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	NA	555.2736
OOB-PE	NA	562.31573
PE(18:3(6Z,9Z,12Z)/0:0)	NA	520.26779
1-Nonadecanoyl-glycero-3-phosphoserine	NA	538.31441
7-Hexadecynoic acid	NA	251.20143
PE(16:1(9Z)/0:0)	NA	450.26258
Am-LPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	NA	686.33381
N-palmitoyl taurine	NA	362.2371
PA(22:4(7Z,10Z,13Z,16Z)/0:0)	NA	485.26711
OHOHA-PS	NA	662.33212
PI(20:3(8Z,11Z,14Z)/0:0)	NA	621.30619
LysoPI(16:0/0:0)	NA	571.28953
Am-LPE(0:0/18:2(9Z,12Z))	NA	638.33241
(2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid	NA	509.26722
2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate;	C15322	365.23093
PG(16:0/0:0)	NA	483.27277
PA(20:2(11Z,14Z)/0:0)	NA	461.2674
N-oleoyl taurine	NA	388.25276
Glycerophospho-N-Arachidonoyl Ethanolamine	NA	500.27795
PC(17:2(9Z,12Z)/0:0)	NA	504.30889
LysoPI(18:1(9Z)/0:0)	NA	597.30464
PE(18:2(9Z,12Z)/0:0)	NA	476.278
17-Aminogeldanamycin	NA	544.26464
PG(18:1(9Z)/0:0)	NA	509.28809
3-Ethyl-4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)oxetan-2-one	NA	351.25403
Sphingosyl-phosphocholine;	C03640	464.33792
PA(18:0/0:0)	NA	437.26734
PG(20:2(11Z,14Z)/0:0)	NA	535.30314
PE(20:3(8Z,11Z,14Z)/0:0)	NA	502.2935
1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine	NA	540.33004
Z-Leu-Leu-Norvalinal	NA	460.28299
(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid	NA	395.2202
ascr#27	NA	399.27512
PA(20:1(11Z)/0:0)	NA	463.28283
OHHdiA-PE	NA	634.33482
1-Heneicosanoyl-glycero-3-phosphoserine	NA	566.34686
Octadecaneperoxoic acid	NA	299.25906
PE(18:1(9Z)/0:0)	NA	478.29366
1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol	NA	633.51144
METABOLITES_END
#END