#METABOLOMICS WORKBENCH gongchen_20250922_043716 DATATRACK_ID:6464 STUDY_ID:ST004227 ANALYSIS_ID:AN007035 PROJECT_ID:PR002667
VERSION             	1
CREATED_ON             	September 26, 2025, 10:58 am
#PROJECT
PR:PROJECT_TITLE                 	untargeted metabolomics analysis in the wheat grains
PR:PROJECT_TYPE                  	research
PR:PROJECT_SUMMARY               	In order to realize the molecular mechanisms of quality differences between
PR:PROJECT_SUMMARY               	ZM7698 and ZM22, this study employed untargeted liquid chromatography-mass
PR:PROJECT_SUMMARY               	spectrometry (LC-MS) to analyze metabolites in the grains of above wheat
PR:PROJECT_SUMMARY               	varieties. The results showed that Botcineric acid and 2-aminohexadecanoic acid
PR:PROJECT_SUMMARY               	positively regulate wheat processing quality, while the wheat processing quality
PR:PROJECT_SUMMARY               	was negatively regulated by 9(S)-HPODE, fatty acid 18:2+1O, (±)12(13)-EpOME,
PR:PROJECT_SUMMARY               	and 9,12,13-TriHOME. Meanwhile, we found that the content of flavonoids in
PR:PROJECT_SUMMARY               	ZM7698 was lower than that in ZM22. Further, we also found the metabolic
PR:PROJECT_SUMMARY               	pathways of arginine and proline, cyanoamino acids, and tryptophan were
PR:PROJECT_SUMMARY               	significant differences in different wheat varieties. It indicated that the
PR:PROJECT_SUMMARY               	differences of whrat nutritional quality between the two varieties are not only
PR:PROJECT_SUMMARY               	due to variations in flavonoids but also influenced by amino acid metabolism
PR:PROJECT_SUMMARY               	pathways. This research not only reveals the primary reasons for the differences
PR:PROJECT_SUMMARY               	of wheat quality between two high-quality wheat varieties but also provides a
PR:PROJECT_SUMMARY               	scientific foundation for functional wheat breeding and developing the
PR:PROJECT_SUMMARY               	nutritious-rich wheat products.
PR:INSTITUTE                     	Henan Academy of Agricultural Sciences
PR:LAST_NAME                     	Gong
PR:FIRST_NAME                    	Chen
PR:ADDRESS                       	No. 116 Huayuan Road, Zhengzhou, Henan, 450002, China
PR:EMAIL                         	gongchen_edu@163.com
PR:PHONE                         	+8615343714520
#STUDY
ST:STUDY_TITLE                   	Comparative untargeted metabolomics analysis the wheat grains in cultivars
ST:STUDY_TITLE                   	zhengmai 7698 and zhoumai 22
ST:STUDY_SUMMARY                 	Wheat is one of the four primary staple crops globally, its production impacts
ST:STUDY_SUMMARY                 	both food security and social stability. Wheat breeding not only requires high
ST:STUDY_SUMMARY                 	yield but also imposes higher requirements for quality. In our previous studies,
ST:STUDY_SUMMARY                 	two high-quality wheat varieties, Zhengmai 7698 and Zhoumai 22, had significant
ST:STUDY_SUMMARY                 	differences in processing quality. In order to realize the molecular mechanisms
ST:STUDY_SUMMARY                 	of quality differences between ZM7698 and ZM22, this study employed untargeted
ST:STUDY_SUMMARY                 	liquid chromatography-mass spectrometry (LC-MS) to analyze metabolites in the
ST:STUDY_SUMMARY                 	grains of above wheat varieties. The results showed that Botcineric acid and
ST:STUDY_SUMMARY                 	2-aminohexadecanoic acid positively regulate wheat processing quality, while the
ST:STUDY_SUMMARY                 	wheat processing quality was negatively regulated by 9(S)-HPODE, fatty acid
ST:STUDY_SUMMARY                 	18:2+1O, (±)12(13)-EpOME, and 9,12,13-TriHOME. Meanwhile, we found that the
ST:STUDY_SUMMARY                 	content of flavonoids in ZM7698 was lower than that in ZM22. Further, we also
ST:STUDY_SUMMARY                 	found the metabolic pathways of arginine and proline, cyanoamino acids, and
ST:STUDY_SUMMARY                 	tryptophan were significant differences in different wheat varieties. It
ST:STUDY_SUMMARY                 	indicated that the differences of whrat nutritional quality between the two
ST:STUDY_SUMMARY                 	varieties are not only due to variations in flavonoids but also influenced by
ST:STUDY_SUMMARY                 	amino acid metabolism pathways. This research not only reveals the primary
ST:STUDY_SUMMARY                 	reasons for the differences of wheat quality between two high-quality wheat
ST:STUDY_SUMMARY                 	varieties but also provides a scientific foundation for functional wheat
ST:STUDY_SUMMARY                 	breeding and developing the nutritious-rich wheat products.
ST:INSTITUTE                     	Henan Academy of Agricultural Sciences
ST:LAST_NAME                     	Gong
ST:FIRST_NAME                    	Chen
ST:ADDRESS                       	No. 116 Huayuan Road, Zhengzhou, Henan, 450002, China
ST:EMAIL                         	gongchen_edu@163.com
ST:PHONE                         	+8615343714520
#SUBJECT
SU:SUBJECT_TYPE                  	Plant
SU:SUBJECT_SPECIES               	Triticum aestivum
SU:TAXONOMY_ID                   	4565
#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           	pos_1	pos_ZM22_1	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-1A.mzXML
SUBJECT_SAMPLE_FACTORS           	pos_2	pos_ZM22_2	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-2A.mzXML
SUBJECT_SAMPLE_FACTORS           	pos_3	pos_ZM22_3	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-3A.mzXML
SUBJECT_SAMPLE_FACTORS           	pos_4	pos_ZM22_4	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-4A.mzXML
SUBJECT_SAMPLE_FACTORS           	pos_5	pos_ZM22_5	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-5A.mzXML
SUBJECT_SAMPLE_FACTORS           	pos_6	pos_ZM22_6	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CP2_FZTM240258276-6A.mzXML
SUBJECT_SAMPLE_FACTORS           	pos_1	pos_ZM7698_1	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-1A.mzXML
SUBJECT_SAMPLE_FACTORS           	pos_2	pos_ZM7698_2	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-2A.mzXML
SUBJECT_SAMPLE_FACTORS           	pos_3	pos_ZM7698_3	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-3A.mzXML
SUBJECT_SAMPLE_FACTORS           	pos_4	pos_ZM7698_4	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-4A.mzXML
SUBJECT_SAMPLE_FACTORS           	pos_5	pos_ZM7698_5	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-5A.mzXML
SUBJECT_SAMPLE_FACTORS           	pos_6	pos_ZM7698_6	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CP1_FZTM240258275-6A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_1	neg_ZM22_1	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-1A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_2	neg_ZM22_2	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-2A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_3	neg_ZM22_3	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-3A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_4	neg_ZM22_4	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-4A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_5	neg_ZM22_5	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-5A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_6	neg_ZM22_6	Sample source:wheat grains | Cultivar:ZM22	RAW_FILE_NAME(Raw file name)=HFX13_CN2_FZTM240258276-6A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_1	neg_ZM7698_1	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-1A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_2	neg_ZM7698_2	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-2A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_3	neg_ZM7698_3	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-3A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_4	neg_ZM7698_4	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-4A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_5	neg_ZM7698_5	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-5A.mzXML
SUBJECT_SAMPLE_FACTORS           	neg_6	neg_ZM7698_6	Sample source:wheat grains | Cultivar:ZM7698	RAW_FILE_NAME(Raw file name)=HFX13_CN1_FZTM240258275-6A.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	We use conventional management methods to grow Zhengmai 7698 and Zhoumai 22 in
CO:COLLECTION_SUMMARY            	2024. Seeds are harvested during the ripening period.
CO:SAMPLE_TYPE                   	Plant
#TREATMENT
TR:TREATMENT_SUMMARY             	We seclected the ZM22 as the ck and the ZM7698 as the treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Wheat grains (100 mg) were individually grounded with liquid nitrogen and the
SP:SAMPLEPREP_SUMMARY            	homogenate was resuspended with prechilled 80% methanol by well vortex. The
SP:SAMPLEPREP_SUMMARY            	samples were incubated on ice for 5 min and then were centrifuged at 15,000 g,
SP:SAMPLEPREP_SUMMARY            	4°C for 20 min. Some of supernatant was diluted to final concentration
SP:SAMPLEPREP_SUMMARY            	containing 53% methanol by LC-MS grade water.The samples were subsequently
SP:SAMPLEPREP_SUMMARY            	transferred to a fresh Eppendorf tube and thenwere centrifuged at 15000 g, 4°C
SP:SAMPLEPREP_SUMMARY            	for 20 min. Finally, the supernatant was injected into the LC-MS/MS system
SP:SAMPLEPREP_SUMMARY            	analysis
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Samples were injected onto a Hypersil Gold C18 (100×2.1 mm, 1.9μm) using a
CH:CHROMATOGRAPHY_SUMMARY        	12-min linear gradient at a flow rate of 0.2 mL/min.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Thermo Hypersil GOLD C18 (100 x 2.1mm, 1.9um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% Methanol
CH:FLOW_GRADIENT                 	2% B, 1.5 min; 2-85% B, 1.5min - 3 min; 85-100% B, 3min - 10min；100-2% B,
CH:FLOW_GRADIENT                 	10min - 10.1min； 2% B, 10.1min - 12 min.
CH:FLOW_RATE                     	0.2 mL/min
CH:COLUMN_TEMPERATURE            	350
CH:METHODS_FILENAME              	Methods.txt
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Methods.txt
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF-X Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Q Exactive TMHF mass spectrometer was operated in positive/negative polarity
MS:MS_COMMENTS                   	mode with spray voltage of 3.5 kV, capillary temperature of 320°C, sheath gas
MS:MS_COMMENTS                   	flow rate of 35 psi and aux gas flow rate of 10 L/min, S-lens RF level of 60,
MS:MS_COMMENTS                   	Aux gas heater temperature of 350°C.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak intensity
MS_METABOLITE_DATA_START
Samples	pos_ZM22_1	pos_ZM22_2	pos_ZM22_3	pos_ZM22_4	pos_ZM22_5	pos_ZM22_6	pos_ZM7698_1	pos_ZM7698_2	pos_ZM7698_3	pos_ZM7698_4	pos_ZM7698_5	pos_ZM7698_6
Factors	Sample source:wheat grains | Cultivar:ZM22	Sample source:wheat grains | Cultivar:ZM22	Sample source:wheat grains | Cultivar:ZM22	Sample source:wheat grains | Cultivar:ZM22	Sample source:wheat grains | Cultivar:ZM22	Sample source:wheat grains | Cultivar:ZM22	Sample source:wheat grains | Cultivar:ZM7698	Sample source:wheat grains | Cultivar:ZM7698	Sample source:wheat grains | Cultivar:ZM7698	Sample source:wheat grains | Cultivar:ZM7698	Sample source:wheat grains | Cultivar:ZM7698	Sample source:wheat grains | Cultivar:ZM7698
7,8,3',4'-Tetrahydroxyflavone	23346112.62	20630236.03	19366809.45	18559879.23	19525303.14	18271321.56	17476743.61	17542787.67	17472730.12	16782507.98	16024868.81	15614303.44
Dimethylfraxetin	19710886.95	18540598.03	17701641.82	19037935.69	27602968.87	18661783.3	21979122.82	24604101.55	22775689.07	24232291.34	23596199.63	24241541.11
Baldrinal	52297315.17	41949224.7	41001160.37	54463751.72	53034443.88	42301435.86	20703429.68	23645984.3	26551891.85	18319447.89	32712997.96	31374503.15
(E/Z)-Polydatin	49857463.81	53226919.91	47380768.69	50960106.14	49084258.79	48225687.73	58874894.82	58025095.82	59394081.36	62370087.26	59593126.44	64324299.63
Licoflavone B	5986947.396	10003302.98	7010833.052	9096600.226	9343128.028	9341909.546	6992805.449	7409121.592	9022096.996	6282930.359	7595051.056	8719104.307
Bufalin	15882328.63	15264159.88	16980783.97	15832399.54	16309444.42	14886783.76	1904480.718	583838.5083	1539256.294	1532052.983	2576477.974	1409964.243
4-Methylumbelliferyl-beta-D-xylopyranoside	99608209.86	100949347.2	96098203.91	101486967.7	106644500	94264067.89	27162365.66	30965134.45	38837143.11	31848113.69	30165427.69	26738240.75
Cyclo(L-Phe-L-Pro)	2159039.183	2316686.391	2475985.656	2927442.171	2521836.597	2674916.286	1328193.985	1380510.693	895970.0335	1433505.899	1184498.426	1154984.05
Fumagillol	28454737.59	25438131.85	25557595.57	29520319.79	29073561.17	26198295.73	27666071.72	31063439.67	31451915.96	46424296.12	24481377.01	32309497.52
Broussonin E	1147672045	1115154589	1126653973	1172927934	1239705450	1166170935	326916172.4	353205395.4	357358331	380127304.1	375358926.6	392552058.8
D-Mannoheptulose	29941687.94	31841374.98	27985293.82	30297747.67	30193281.24	33531324.44	26463687.9	32808373.25	34526249.5	35491310.71	33531566.31	35028387.45
N-Methylflindersine	1321794.556	611635.5327	423810.6762	589967.4971	1154249.222	1409263.105	994388.0152	802646.699	1173088.795	1509014.69	860383.9004	714017.433
Eupalinolide O	99431072.58	91768627.43	89380256.39	95801200.31	101991723.2	91764447.68	64916743.16	65943868.47	68616404.35	69858652.79	71104869.88	70149620.02
Tricin	9927695.483	8832000.498	9984315.611	10161099.35	9092131.306	9069512.587	16649689.97	17845778.87	18375818.7	18708238.54	19169135.34	19882496.66
Paulownin	4936243.13	4570460.055	6188433.847	10127704.35	8061552.53	8542488.952	13574767.13	16551883.23	14142596.43	15299945.87	15615034.46	17052260.25
Artemisitene	20088375.03	20559155.98	21604754.63	21809428.97	21188504.35	23434794.05	21846794.57	28576691.04	32635811.55	28659990.64	29924593.67	26060857.08
Pseudolaric Acid C	6939613.709	7186425.062	8392798.108	7177548.418	8830605.209	6558245.463	8057753.577	8361003.464	8285849.571	8556920.212	9330506.703	9011752.861
Episyringaresinol 4'-O-beta-D-glncopyranoside	101034730.8	99823716.11	98500361.62	98775272.66	105224323.4	98827561.71	39226835.11	42076843.55	42262906.78	44265369.51	43934097.49	44365785.14
Methyl deacetylasperulosidate	36784752.56	37392668.46	37956613.57	39816578.51	40048575.59	37227373.46	27223803.69	27110687.07	29362248.02	30245339.14	30733559.72	30436440.88
Pteryxin	359308128.4	341725750	333491090.4	351672330.3	378373055.3	253325892.3	394680882.5	390479455	404707472.2	407956239.5	393887644.1	391950119.1
Syringin	26474231.25	22233779.11	26624982.17	20984791.18	34943754.69	28061502.71	17356977.95	17346627.31	19362465.05	19190218.42	20005439.93	17666221.48
Toddalolactone	102487480.2	95467243.01	90106191.04	99765086.12	94840010.31	90214908.36	113154802.3	112594594.6	122279357.2	117890299.8	121236511.7	119444747.2
Nortracheloside	216423249	210488121.7	203770739.9	210157094.6	223718840.9	212465950.4	106366073.4	107789386.2	113184529.1	119218825.6	117975778.4	121142546.1
4'-Methoxypuerarin	3120951.894	1593845.465	1611949.846	1756946.994	2480530.264	1895182.335	3783009.745	3333010.853	2825917.5	4031967.696	3611598.39	4358736.167
Vicenin-1	194402786.4	185391346.4	179835995.3	189825345.7	201436222.6	179613835.7	115344993.3	105934913.2	113806226.2	109525555.2	112361128.5	116141990.6
Adenine monohydrochloride hemihydrate	874686714.4	907151181.1	533304645.5	711343823.8	866537177.5	514774639.6	600511215	746023645.3	791567796.9	806504724.5	754815135.7	821808111.3
Rosin	4067610.026	2986157.453	3472619.452	3819969.726	4812362.076	4158213.827	5578638.142	4490441.405	5654120.989	5395857.714	5680299.529	6584779.736
3-Methoxyflavone	1817823.667	1164564.631	1853260.825	2256336.7	2637614.205	2279511.586	1998020.893	1364891.75	1459612.332	1688873.928	2762905.781	2404103.358
Ponicidin	10283903.96	10385182.69	7909884.933	10463893.92	11338607.33	10172361.44	7715854.829	11257293.94	10950091.52	7042179.725	10198949.6	8197534.472
Neoisoliquiritin	37580969.72	38209940.77	36815299.12	39899442.6	37910903.04	37846846.16	49762637.73	51222952.05	52977318.73	57278072.76	58132169.25	56512049.13
Olivetol	43021254.94	42654605.08	40621579.43	44623652	44848079.79	42916327.64	19530918.83	19077517.75	19352990.22	18402105.3	19447778.52	19294906.23
5-O-Methylvisamminol	28086054.48	27527016.08	27544233.92	29731819.6	28602070.78	26390328.18	29357208.5	31294033.51	31331102.7	30081824.28	30234961.07	31417585.25
Cimifugin	12537184.16	13729128.14	12497436.67	13700172.54	13536957.25	11563902.98	11518016.46	12803921.02	13517016.85	12667124.92	11601254.97	13825182.41
Sinapinic acid	2272530198	2329710978	2178657243	2377921014	2361236062	2182951975	1102222502	966078891.3	1031622561	988898087	1010995718	1005844805
Sedanolide	34911250.68	29903829.17	32775247.91	34833613.94	35726016.21	31993396.01	27254136.97	33465429.61	31332846.89	28883346.15	29142850.95	31221376.78
Resibufogenin	22193928.42	20563086.09	20836663.9	21742068.54	23970116.12	22851844.89	8479067.045	9622717.125	8566159.037	10240498.51	9910478.825	8297261.95
Persicogenin	2743090.006	3205415.537	3867713.866	3933653.493	2994270.798	3627562.66	5008778.55	3832518.973	4911965.671	5032113.831	4412163.141	8229624.638
N-Vanillyldecanamide	23006888.34	20177683.95	20794588.01	19790349.05	20100712.03	20119093.02	10627674.28	9306893.559	11245880.24	11592858.94	12064695.1	13133790.97
4'-Demethylpodophyllotoxin	34192113.19	36311713.99	33534977.81	36648963.33	38701604.63	36663600.53	29571529.89	30534675.35	32086864.92	33572498.43	32754933.71	56103295.75
Praeruptorin B	11420641.83	11156477.63	11427473.75	11341198.23	12110918.1	10213034.51	6590195.862	6804670.994	7090201.627	7142867.508	7391318.203	7665581.442
Bombykol	55149930097	63588529997	66830697476	57307241429	57203821720	52700031714	1.08149E+11	91333368166	79081366346	83112939166	83301301984	80459456973
Sphingosine (d17:1)	6088090.883	7323517.899	5734960.458	9481109.885	4756206.157	8242429.638	12886188.29	13699435.96	18498681.74	11750628.15	12776664.89	13573922.44
Gigantol	2134202.934	2906407.016	3236703.482	3936397.899	3270747.44	2540023.839	2893738.361	2823335.969	3978033.032	3757804.968	4735708.841	3478941.361
Lotaustralin	10075128.23	10845088.48	10890068.27	11106930.99	11561079.5	11129424.18	9544145.863	9896099.36	10416103.66	10551001.57	10552347.46	11009638.24
Bullatine A	43561625.88	40125676.63	41005179.55	41089976.37	42233443.97	39691666.23	8635310.85	7044027.712	7241930.925	7390092.436	9691064.164	7059677.417
Oxyresveratrol	40013482.95	35630320.92	37325657.26	40912131.43	40216415.31	36089078.33	33762449.5	36377004.27	37444662.29	38410877.21	37771340.64	38087973.68
Complanatuside	70347241.95	65199483.02	63110800.56	69207078.71	76193495.01	66352773.44	9293926.658	10096419.94	8977587.593	11411013.51	11073984.32	9697993.008
Phyllanthin	1071170181	1020630843	1031385747	1081370124	1100285438	1010740271	3474252.168	5506814.278	6519350.755	7143831.726	6295895.197	5562490.516
Epoxymicheliolide	45161313.91	46685600.22	44958084.59	68272853.09	52745038.85	64597381.97	37379450.69	40236231.67	51723200.74	39399394.26	47025593.83	43894947.84
Arjunetin	16039989.5	15473342.7	14463629.36	16936753.87	16958894.47	15320109.32	12318746.52	13713440.75	12998510.54	13724480.27	13218574.47	12893607.79
Bakkenolide A	285691373.4	275817558.1	274629063.6	293797042.4	305655499.6	290841865.6	269890954	277251823	294342958.7	294537838.3	299919104.5	304987785.8
Cynaropicrin	23359652.31	21935403.92	23271248.99	26604278.26	25396431.71	22245790.68	30734162.56	30900879.92	32892633.6	32746109.89	31944684.14	30629588.18
Neoanhydropodophyllol	2663270.807	3152065.192	2478415.555	3910444.804	4256758.634	3356087.909	5136389.557	5664932.905	5716556.883	5832947.775	5261598.458	6200244.093
beta-Gentiobiose	558649154.2	430984200	679459891.6	533827477.7	465228176.9	483170128	541227382.6	497408681.8	810961659.5	800854308	595638528.5	613001288.7
N-(3-Oxotetradecanoyl)-DL-homoserine lactone	122630958.7	170111686.3	165674321.2	133122421.4	133017426.8	173648554.8	83460032.57	95708601.47	100268899	91847057.14	93636509.95	97861997.81
Hispolon	13663554.35	13570100.7	13175864.24	12926838.84	14619516.2	12091899.67	15237172	16745180.76	16589763.17	17559597.52	19306624.09	17812980.27
Darutoside	31388055.58	30285187.98	35346422.29	39389203.21	32394164.65	29750658.39	21122821.31	23211937.39	23641402.2	25619659.1	23051584.65	23305673.82
Moracin P	19726924.4	20220802.06	11165283.39	17417638.58	18633965.39	18708199.98	6773926.336	6248510.382	5322661.422	7235289.234	6716977.16	7452551.094
Kirenol	243727117.6	245022357.7	238076325.6	237563967.1	158709372.5	243070412.8	223814400.5	165750937.6	192204733.2	165959648.9	167386421.7	177425942.1
Polygalic acid	94933544.85	94277462.06	86343847.07	94207005.85	96939854.94	95258194.14	67473223.99	72114551.53	79204881.31	75123314.57	112645086.2	115477209.1
Dibutyl maleate	12338456.09	11993635.23	12033717.79	12644401.91	12720802.56	12788848.08	117405064.9	124902143.7	131422543.2	132758960.2	131520300.3	130592063.6
Poncirin	179422492.7	173873295.2	169832446.8	178172571.7	183045172.3	174693318.1	18931711.95	18107780.14	20884554.11	22274886.4	21497882.09	19660221.57
4-Methyldaphnetin	22438764.66	20971511.83	22083185.88	22773595.38	37455619.2	23278266.64	16581493.47	16001973.14	15479109.42	15546010.95	18975565.98	17467554.34
Shikonin	40221821.46	39167483.04	29119834.49	40361029.56	31751338.36	28852645.12	19767176.31	21244962.81	21996703.26	25169359.62	22313067.31	24482506.22
Nepodin	20985026.42	20665510.4	23502540.55	20722324.13	18977662.16	19850581.2	17228465.12	17538909.26	16778438.12	17590986.17	16449852.35	16017461.08
Linarin	72122499.31	71241312.84	67237885.75	70816762.56	72615400.61	66373309.21	15186455.66	15872880.49	17211427.89	19157182	17667700.84	18236196.75
Dihydroartemisinin	104161011.1	146023452.6	148259423.5	156620425.9	160369680.5	148498747	102268510.3	140411909.1	110807213.9	120845381.1	116859604.8	149258308.6
Mulberroside A	26693761.27	25888236.91	25019922.49	27946200.6	27537685.84	22794273.2	9407364.406	7864564.289	8102175.925	8881894.105	7307807.081	10385526.99
[6]-Gingerol	82872104.53	82463147.71	80285629.71	89186025.47	87750382.04	86027245.44	32328583.57	39511076.25	34461915.98	33104522.77	42288995.74	41939663.8
Jaceosidin	1704875.2	1810834.919	1932850.369	2011491.455	2239526.173	1726534.115	3772069.999	1980838.15	4159574.033	4800837.785	4924306.511	4677748.325
Loganin	64792143.12	67720489.89	67266871.27	72574357.24	75882479.37	69326798.98	32527346.71	34298546.19	33634642.99	36218815.31	51888635.95	55271306.68
Schaftoside	1906566165	1841946549	1765176428	1876220763	1959676470	1816157193	935710541.5	956843303.9	1010620356	1029999241	1033055115	1045946643
(20S)-Protopanaxatriol	13616000.03	6081134.956	6117298.731	7492576.51	6581290.342	6164434.603	11639810.45	15066256.2	16514922.59	16026893.14	16644184.25	13809999.7
Parthenolide	32243438.96	18028666.36	18538974.96	19743926.77	21053839.49	19993264.83	20615723.23	22208566.23	20545645.54	27962605.21	19645031.5	19474677.4
Ferutinin	3739591.95	2475590.895	3215916.216	3447328.455	2799836.401	4051882.185	1765656.063	2292845.274	1792688.993	2130909.828	2086007.92	2344066.918
Dimethyl Citric acid	1730247.01	2859258.454	2858418.113	2503104.319	2868612.269	2540650.266	1783965.038	2400023.586	1811607.315	2193298.413	1555381.355	2551660.796
Ailanthone	67915117.2	70555193.36	65864637.86	68382722.94	71948584.14	64969823.76	36997410.3	37711722.96	37845320.83	42321324.8	40749205.57	41338821.45
Senkyunolide H	30262188.19	25613030.8	25805680.69	26907743.4	29627460.99	27633603.06	29484281.46	4881625.021	33862433.44	34092617.72	27064085.89	35036152.76
N-Caffeoyl O-methyltyramine	16215255.23	13550355.99	15511330.87	14596725.87	16379625.97	13626486.22	9488270.176	8417369.905	10549789.06	10715844.68	9019991.99	10925950.67
Citrinin	120156562.3	117770569.1	114203642.9	123331509.8	120730100.6	117300741.9	64255385.15	67521886.33	70036478.76	72673998.12	67686933.75	72403193.42
Loganic acid	57898388.61	56106822.82	57565559.23	60257810.9	61782564.65	60343378.57	17576537.09	17355107.75	18429404.83	18223005.38	19197078.72	19727145.4
Beta-Zearalanol	85376469.87	75440190.36	71849151.64	77623542.99	107413115.9	83991822.96	55154114.34	60204254.72	62925907.09	62213010.6	65841016.29	67241180.87
Geranylgeraniol	24960031.53	23186955.67	24903988.3	22410373.91	25704246.54	22772857.65	39749406.1	30656358.59	34506251.7	29716441.57	29498215.44	31273540.94
(20R)-Protopanaxadiol	18306747.5	16136942.65	24588774	21522282.43	21062463.37	21541497.11	20789541.24	21048096.68	23960824.06	23884727.57	26979190.1	17657880.58
Strophanthidin	8078826.791	7016698.657	8903847.632	8449223.393	10497962.72	7008085.727	7244487.492	6893167.64	6810409.522	8456112.488	7745639.64	9903166.715
(+)-Peusedanol	8568147.588	7984663.536	8685361.095	7646583.676	8546422.149	7557641.383	133729.0301	113100.6264	908465.5528	790148.065	690080.3897	674749.9113
Nystose	443928898.6	483397433.8	476662674.4	627086030.3	649055065.2	543793575	424130438.2	552801805	564130463.6	500113408.1	508479974.8	510817720.4
Caudatin	12763292.11	12329798.35	16683024.81	21206708.32	16823162.45	17252239.86	18624724.57	21909263.95	20116570.84	20697406.53	20177832.95	20248494.79
Fraxidin	11577456.39	11383214.56	10568698.31	11125545.07	13582091.76	10992599.18	15333912.17	16091505.22	17496852.09	19230023.57	17221974.05	17609547.21
Shanzhiside methyl ester	114825050	114372932.2	119900650	120152908	128106346.8	121089617	43849879.74	45994675.06	48857197.57	49004175.74	50764838.3	55105169.58
8-Epideoxyloganic acid	48218563.74	38815799.81	39803376	42061877.56	42687887.97	55289907.78	18734428.24	16943155.44	17033542.27	20524003.9	20345824.95	16279038.56
N-Formylcytisine	7899472.807	7855118.599	6824063.991	7135629.252	8537634.946	6902928.636	14530671.51	13437724.71	15215842.28	15153108.46	14628931.3	13690329.1
Niga-ichigoside F1	11386596.84	10368516.56	10769746.77	9831535.566	12237301.59	10410784.46	621902.3445	125338.8586	822024.7999	153220.8001	138888.0289	783204.2626
Butyl isobutyl phthalate	5599884400	5403314254	5468984653	5859167769	6074577095	5689808418	5055697963	5133053042	5520903716	5665129987	5637311984	5698404709
Brefeldin A	79592343.85	81345471.07	75746948.22	83193036.84	90009180.14	79694616.55	102897798.6	110926120.1	117611781.7	120349349	117892181.2	124053452.6
4'-Hydroxychalcone	278845.7082	216741.95	248398.216	183349.6742	359803.7246	167150.1062	538454.7602	137844.6699	358507.1289	390298.3851	489230.487	361273.3769
Meisoindigo	945860.5971	2930319.263	3982892.357	4508115.049	5617612.83	5417565.495	2560680.332	4322864.557	6762636.065	11035876.46	11703463.85	8746225.634
Sarracenin	101841310.9	116449834.9	99008402.93	101512674.6	116304027.8	97869220.13	59010677.11	53572448.64	64592873.07	65895489.9	65339749.42	65230193.06
Podofilox	13628391.46	13348679.43	12680608.28	12820104.91	10993969.88	12460803.51	10806980.37	11869423	11989511.94	11814577.63	12628309.43	12420978.93
Puerarin 6''-O-Xyloside	4426365.882	4530546.121	4483177.516	3056890.681	4939990.094	3829079.876	2373607.303	1775384.782	2705955.361	2953172.44	3039018.996	2460178.724
Oxypeucedanin hydrate	25743948.07	20541791.5	25542814.04	20675875.6	22701837.08	18755070.53	25775695.27	27465700.76	27381853.14	26226504.47	27696091.71	28946259.39
Bigelovin	19353783.15	19019990.61	17552814.48	18714891.1	17939642.3	16797989.7	17895834.03	18074451.6	19704665.58	20402808.39	18726992.25	23568340.2
Decursinol	3755909.427	3395976.471	4183772.488	3836508.625	4474834.329	3913167.11	53866649.24	59364052	60325557.4	65374818.87	62503517.43	64081390.8
Sclareol	61394537.21	51822491.62	55330996.73	56811086.9	64821678.89	67696801.47	13613232.53	30073344.28	25836586.16	26881365.01	26021333.9	32207245.89
Methylophiopogonanone B	19207006.41	19248791.43	19437857.17	18433212.13	21099599.48	18627554.94	14984228.13	13483358.96	15195945.31	15218061.71	15065771.55	15254776.53
Coniferin	9308119.302	12574821.79	10160768.87	12651561.74	12437300.39	13698296.43	13105517.71	14601216.62	14187141.87	14356861.65	16104054.51	16664815.39
Verbenone	184027630	101446598.2	170924950.9	182278424.9	190038239.6	178045176.8	116064938.1	210292907.2	135694958	219928854	134344178.2	135749087.9
Rhodojaponin III	62190015.8	59243318.06	62881051.23	58171472.55	63897415.58	64548778.11	100158442.1	107703631.5	103956625.1	98019666.12	107272064	174982561.1
(R)-Sulforaphane	24797313.97	22298233.27	22130678.78	25814030.43	22903306.42	22112636.99	23253817.21	46041885.86	32600109.47	31165205.72	41913831.78	32125577.79
Poricoic acid B	37151399.67	31787480.39	34230224.81	36528796.32	39504670.96	37136538.01	6686408.3	8528027.05	7611206.477	8351650.115	8616984.357	8152688.794
N-Methylcytisine	323926226.1	337909581.4	282897880	323554471.7	318361236	248351912.1	464671993.4	447189138.1	449815485.8	443842111.7	388504459.9	370074185
Combretastatin A4	96820373.1	93613426.27	91507993.71	98836889.33	98791122.82	90879258.83	74329250.79	80838732.42	81737229.27	82606728.04	84684877.29	84503597.86
Sinapaldehyde	280062556.5	341360453	317320395.9	285250239.4	300128812.1	308286996.7	123522804.3	130425172.5	137432005.8	136926781.8	160130213.8	142815810.3
Cleomiscosin A	22194841.24	22291747.88	22146165.99	18504086.28	22890755.09	21286631.77	28436064.44	29179328.31	29791717.45	31210212.93	30624957.83	31917741.52
Pinoresinol dimethyl ether	21969086513	21204578143	21400212354	22477273806	23161061910	21450480018	18881452953	20199870686	22332015709	21592934980	23004653082	22046690673
3'-Hydroxypuerarin	47544592.23	43632889.29	49398844.11	48133737.92	49883677.13	45141882.54	4887061.416	6329398.609	7189773.401	6201646.315	6449964.693	5769748.569
7-Methylcoumarin	22827277.48	21673044.42	31359269.8	22504668.94	23159504.77	21280090	24874458.56	25734495.91	27397953.99	27604472.72	30625750.53	26554569.4
2-Carboxybenzaldehyde	14389187.57	13323936.64	13241395.63	17730644.56	14363522.88	14878125.93	15454354.3	16113211.31	17457410.33	18098750.69	18088216.05	18917579.92
Glycyrrhisoflavone	432426.8584	400631.7585	182009.3025	313234.9306	284704.5158	709799.3796	461347.9724	604970.6939	814906.5948	1045559.977	989490.5653	985296.1089
2-Hydroxy-4-methoxybenzaldehyde	49996474	64968618.34	48889880.61	60719812.17	60242055.77	49903065.4	45817969.31	67259536.15	52506349.76	52094942.64	67603409.33	72207486.13
Paeonolide	77436812.78	75573580.3	66668539.22	69184392.26	63550339.92	74692464.29	34017126.25	40642020.43	36931846.54	38911892.75	58884545.23	39226429.77
Methyl heptadecanoate	5240688.375	26428418.68	15328907.55	7278293.557	14584538.57	12179677.86	44007314.18	29605906.53	40957234.47	26003491.73	31615133.49	26849783.31
Toringin	21405767.68	18983200.51	19423115.15	22042841.83	20607220.3	19932061.73	17680695.52	12959337.12	17693973.3	17760865.74	15860759.35	18183413.46
2'-Acetylacteoside	202891149.6	189545567.7	194095836.6	196525562	207784883.7	184126908.7	32928040.8	34316191.15	35184489.7	33969060.16	38699127.12	36204699.94
Cerevisterol	15759146.6	14728551.5	13638961.16	20134024.77	20744889.07	17568308.32	16259857.27	15502975.51	18348618.54	21621209.33	21748601.91	18994454.78
Phenethyl ferulate	4542900.585	4681775.332	4605043.936	5180885.963	4851924.919	3858667.119	3858335.439	4059330.907	1533970.376	4048236.396	4282424.011	3727237.018
Picein	43004385.72	43528654.17	34614684.16	28541207.71	31317171.96	40012783.62	52788646.88	31017283.23	57994762.51	30932807.06	37313049.43	59265009.62
Picroside III	33434148.75	32127680.63	33394986.55	33391255.6	35440867.9	31312474.86	22203521.83	20023167.97	22222093.09	21470093.36	22198745.35	23808725.81
Linderalactone	262344.2296	411987.8742	346806.2183	1136232.793	636710.0004	796763.0401	13653370.84	13546291.26	14216450.31	15266197.23	13972617.82	14402460.77
Dehydrodiisoeugenol	7509679.5	7020432.052	6745164.114	7514247.974	7445504.818	7712854.446	10750861.57	9997336.454	10090581.59	11100351.77	9935168.145	11304422.44
Nardosinone	6965134.081	6688156.767	6444709.41	7458412.573	5883333.937	6302334.861	9817751.069	7964627.686	11173703.19	9571763.448	11668502.81	10442291.01
Isocurcumenol	42564070.96	44099820.85	39999241.46	40314233.59	41713658.07	36501886.44	22979684.73	57867312.7	55909633.19	61112926.14	25370275.99	57530825.23
2,4,5-Trimethoxybenzoic acid	55875534.18	26718229.22	25685019.03	27420281.73	35968950.05	43178265.18	60095290.36	36740088.68	38856413.32	71101604.06	69321801.38	40058383.71
Bavachalcone	30511153.53	28951201.34	30125451.92	31406422.58	29723574.68	28312638.44	32217304.46	33360359.98	33034483.65	34389339.9	33098608.84	33003625.18
Fraxinol	7876896.723	6976121.107	7393087.754	6693975.226	8206767.573	6327792.901	5659897.52	6505567.087	6570380.512	7201626.284	7183345.249	7111532.115
Shogaol	58302171.18	29374522.07	56935814.47	51085908.57	65009732.72	65024521.02	55088362.7	57807846.85	60209857.32	69026062.65	64507390.44	68105405.93
Sec-O-Glucosylhamaudol	11944144.48	13406698.42	10729266.8	10329266.43	11789130.86	21428554.1	10091439.75	10956627.04	14540260.33	14252230.61	22882959.28	15359495.57
12-Epinapelline	24540722.74	18987640.68	37434933.94	19257785.95	19427663.02	31084909.05	429630.2283	385081.9674	214755.7711	431705.631	783255.4117	387875.7568
(-)-Syringaresinol	281037935.5	343894984	257964861.4	267823844.9	283430982.6	339936366.3	75535914.89	73949419.05	79298787.51	85534242.4	87118431.8	82365389.62
Forsythoside E	34575350.06	33720600.86	35789899.59	32912339.09	28058566.19	32094071.89	24331315.86	27252698.07	21978513.48	29741712.02	22615035.82	25560150.08
Phaseoloidin	37350394.6	38451551.09	37665392.84	40859938.96	40701571.94	41022196.43	25955196.38	33451550.6	36340651.88	29832387.47	30650212.25	33363577.61
8-Epidiosbulbin E acetate	17598365.41	18790539.05	18205509.13	18185281.73	19186278.33	17704679.69	5209711.707	9093292.727	8889850.906	5855269.19	11818750.29	9023320.197
Licoisoflavone B	19855421.19	19269025.04	19846620.55	22642498.83	20378569.11	17818060.85	32231183.94	19818774.09	27602363.72	16174995.27	21565702.21	21858891.3
Paederosidic acid methyl ester	7939234.253	7726157.156	7435146.478	8158164.338	8969146.807	6800990.552	4761164.528	4694828.994	5280965.596	5276012.697	5288680.3	5088078.856
Methylophiopogonone A	1629351.965	1163455.205	1110381.358	918882.6764	1395513.434	889785.7449	3675061.067	2176663.984	3267253.225	3782666.489	3419075.727	3689238.425
Magnolioside	712293.9254	1173401.306	1653421.938	1518315.124	479361.1447	1026757.088	2629123.102	3529581.133	3327324.172	2807611.645	3569665.264	2548299.779
Britannin	21843231.21	17541416.46	21820497.47	22211376.82	24610820.06	24675460.77	23950172.27	26454459.89	26563702.22	52233507.99	37442995.41	28531723.22
trans-Chalcone	5324194.866	6438908.76	5294063.319	5006301.698	6088314.637	6364716.607	6078002.547	5997586.127	6102111.446	5733961.326	6997406.58	5855922.754
Artemisinin	71271228.16	71101921.38	74883354.98	73015067.1	78375034.4	71861998.5	92252740.83	98747103.04	100380626.9	103643659.9	105468404.2	106558068.4
(-)-Camphoric acid	52107271.22	55271956.1	52742020.91	79914520.95	56899101.24	64476987.66	52691923.09	54701521.42	61116846.14	65107997.24	60649486.36	60415763.14
Isosakuranetin	34041478.81	28708076.51	30155386.84	28863493.79	31252464.15	29437232.78	23892672.82	25275741.08	25877715.82	25921509.16	26120742.51	25291918.82
Cistanoside F	7563403.229	7100700.837	8311907.042	7119674.411	8746598.634	8179575.618	6861129.805	11335436.82	8531779.877	7289946.563	8606557.071	8049599.622
Orcinol gentiobioside	20098828.54	19391575.57	17082622.71	20137911.03	36646618.8	19164822.63	15615377.61	16099688.63	18073984.45	18548055.64	8408226.604	17973304.77
Maohuoside A	31895366.34	33784795.3	30365221.46	34051503.03	34391274.94	29790634.91	8011714.063	7293377.007	8597931.221	7595968.568	8621893.207	6610476.656
Pinostilbene	3605373.909	4012066.016	4352845.981	3706917.59	3626327.424	3675175.102	4107561.512	3476975.815	4500600.178	3400256.561	3335008.679	3634131.132
2-Hydroxymethyltetrahydropyran	36402383.88	36079222.12	39594866.72	40747968.85	40041063.42	34354394.73	34400463.66	37596611.91	41248524.76	40776991.83	39924001.53	40418508.32
(E/Z)-Ginkgolic acid C17:2	20065372.38	15002573.26	15372597.5	22739454.97	26054451.5	22539708.9	2649102.242	3786177.504	2426288.305	3132123.956	5010614.701	2887858.889
Crenulatin	79745983.37	81489927.84	79754473.87	83532015.79	90317320.53	81153659.48	86320577.33	90394410.83	103404870.2	95899740.27	97643269.71	99163472.55
9-Hydroxyoctadecanoic acid	291754627.6	319975810.4	327539775.1	313854539.2	281492976.8	272679497.2	351497465.3	303085762.3	347148522.5	349049820.8	336464050.9	313764098.1
Triptonide	18984261.63	19613191.56	18780481.24	21052015.34	19928053.53	21184308.33	9405591.129	9954906.747	12439522.54	13271285.46	12250688.6	8565386.32
Leucoside	27059638.47	22733819.15	25581355.9	27652123.42	27952925.79	25647740.7	10058382.11	11147441.68	10841960.72	10083652.57	10572714.15	11355687.63
Luteolin 5-O-glucoside	16768352.99	14460571.17	14567694.54	14617881.86	14864317.15	14483035.15	2073664.474	1492232.619	1983101.287	1902396.918	2396619.633	2113392.338
Geniposide	80055517.62	82295249.96	84100540.76	92357978.21	94163231.43	80859592.6	43601994.94	57763907.69	66951230.81	58465070.25	59511581.23	60455236.75
trans,trans-2,4-Decadienal	52047700.93	48789574.95	50697615.73	51556799.13	61455547.98	61046533.87	51054217.62	55823765.4	55226102.82	51270746.06	54207976.39	53643367.55
Peimine	34117966.82	31230282.81	30981024.52	32205679.68	33047061.86	28832179.71	23950129.88	27637333.48	28991170.66	28709370.81	27589563.45	27190666.69
Betulinaldehyde	14900494.32	12306139.31	14159089.02	13377277.09	13319665.79	14642026.23	19552488.85	20764380.72	21478220.14	19785933.14	25473991.41	22802063.44
Saikogenin F	46556260.2	47066081.63	46254202.37	47929695.67	48149845.01	45325753.5	10373448.59	11718880.08	10504477.69	10975775.06	10648541.26	10696606.99
Tormentic acid	13296809.74	13739242.82	13503119.75	13803094.21	13008139.48	13260920.53	4348956.153	6985665.457	5356716.791	5579746.201	5761979.096	3830520.59
Lupenone	25970517.9	26502734.99	25262343.46	24653445.84	25266977.65	26327289.17	21424030.32	21232102.96	21250877.06	22937761.15	20931337.32	22080835.28
Ergolide	28066979.74	33575191.07	25443086	29091149.47	20252306.05	33397103.29	31993536.68	45468029.85	42242831.43	36263939.03	36044680.08	26277156.87
4-Allylcatechol	25005258.34	26168422.32	25958087.2	29794538.21	29153938.24	22870314.54	23793379.36	24004343.99	22762687.13	25928777.62	23109042.78	23501709.85
Sweroside	87327021.73	84401605.58	84405261.12	94887970.96	100882293.7	93085954.3	32060356.61	32467953.23	34349586.06	36560508.01	34997259.91	41905066.4
Decursin	2964637.513	3137706.636	3073368.011	2862572.711	3339091.293	2979043.491	1938116.514	1673848.02	2095319.368	1688850.422	1655373.89	2182960.782
Helicin	8806171.134	9686585.78	9640863.215	8582186.214	10268496.93	5549227.127	11621682.37	11475532.4	13250829.64	11901796.84	8079033.654	19288349.08
meso-Dihydroguaiaretic acid	17965525.7	11688054.32	13216893.61	16108171.58	14629301.16	13093179.3	8094891.477	7236639.567	10695902.18	9592723.623	9496865.307	9511029.464
Ethyl-p-methoxyhydrocinnamate	12656454.23	13124654.15	13096369.26	14486807.42	14375664.17	14011168.6	13509642.94	16089076.57	15485790.03	16495975.29	16301064.54	16989090.19
Isosaponarin	82895390.91	90753206.78	76945599.63	97854030.55	96881007.35	80594600.3	34064081.18	34119247.83	38187175.55	44349409.18	36432525.61	36943042.9
Eleutheroside C	15653413.87	15390234.31	15920870.21	18795414.75	19541895.39	18154188.25	16532027.42	17078063.39	21282146.43	21580255.82	21901480.73	18411070.47
Asperuloside	86852895.54	86832705.92	84137985.23	88276242.54	93159162.51	83957353.25	5846257.474	5789213.785	6537342.041	5058588.915	3994132.47	6602192.202
1,4-D-Gulonolactone	54814624.83	57059755.57	50658204.25	53260798.08	41670243.32	55310288.31	27830528.54	26531524.31	28384775.35	32131090.79	31249494.25	31631542.51
4-Hydroxyacetophenone	209201479.8	128311770.4	124979125.9	333492657.5	132898688.2	121794436.1	77521716.03	80412520.35	68461461.09	78552310.19	78861291.68	85866997.33
Nicotinic acid riboside	133062002.9	172079589.5	165922313.1	130813557.7	186155315.4	115669422.7	103332798.5	105936907	151729528.5	116891154.5	164171729.9	106980650.2
1,1,1,1-Kestohexaose	36823570.67	37420321.38	38432604.66	61569055.76	40366010.27	36136021.53	32400638.2	32966084.84	33070135.21	35649760.42	38626897.8	31959625.57
1F-Fructofuranosylnystose	98865021.3	80444984.59	85577069.02	88278515.35	92465654.26	85687465.2	71560276.04	87234512.91	88461347.72	95403746.85	84534974	88999029.3
Kainic acid	28676038.8	26057344.56	25386400.74	28022863.26	29306987.28	26526354.09	17197643.22	21089382.27	20189236.65	19796731.76	20613138	21863707.27
Diosgenin	14379256.03	12998760.07	11537999.38	16047808.19	20151703.63	18341784.86	8934860.483	7757529.321	9403181.355	10602950.99	9211012.348	11379262.07
Wilforlide A	13847216.04	9707003.329	12836340.75	13553425.72	14444247	14538618.89	12314636.47	16992189.73	14834689.97	17416471.24	17673135.13	17986351.72
Gitogenin	20138402.53	19388567.37	18800829.01	19767781.99	20300220.41	19557492.31	28426980.9	20083248.79	23520571.69	22103354.8	23384712.72	24100590.51
Tris(2,4-di-tert-butylphenyl)phosphate	4678135440	4334368853	4629533797	4405124221	4490009985	4295473099	4228610081	4575387090	4907431295	4986267639	5072015555	4972293925
Dihydrotanshinone I	69249830.89	66069949.58	64266103.75	67543561.02	73084562.7	67589113.63	35181983.96	35082079.53	36114775.89	36861089.87	36666215.97	35994693.54
3-(3,4,5-Trimethoxyphenyl)propanoic acid	16748149.32	13011247.44	17279780.4	18524583.21	14841750.93	17206421.09	15726545.9	17604422.03	12244256.94	18652101.98	14690277.86	17694152.19
all-trans-4-Oxoretinoic acid	279519545.2	267517425.9	283463894.7	279653712.1	239449731.8	278231420.1	273595648	295687601.8	278838416.2	306278650.2	301798143.9	305150351.8
Tetrahydrocortisone	33281186.19	31031883.07	31692353.49	33146563.28	36717417.98	34686053.24	12850271.74	13617947.47	14475463.57	15180440	15326926.47	13165875.43
D-Erythro-dihydrosphingosine	243502373.4	201349503.4	206087455.6	172844326.6	168319915.4	150649290	579732878	583925472.9	571326098.1	564548201.8	547393055.3	537532101.3
4-Ethylphenol	67950756.58	66180964.8	66279294.28	72250087.97	72298647.49	68146687.87	61900233.28	68468316.18	70799863.97	69887802.42	70189584.9	71593060.81
Epiandrosterone	5495434.31	8667205.773	10015148.15	8242421.116	12834496.05	8768597.363	6897630.946	8415733.251	7579714.546	6938508.27	8299826.242	10904273.59
2'-Deoxyadenosine	216674854.5	203536223.5	198733951.9	208119238.9	208307269.8	223208014	792089568.7	873491048.9	430628678.9	943957352.1	449954444.9	411926049.6
3-Oxo-4,6-choladien-24-oic acid	81013784.11	74301247.28	87982778.81	105286847.8	110081509.1	127629170.5	20586307.72	20956715.29	19299042.66	24205416.17	22769870.75	23696949
Prostaglandin E1	168356176.1	169185953	168537735.7	175546192.8	255809978.8	165512381.5	330511632.1	295043593.8	375846323.9	352892605.2	351301294.2	335567317.9
Thiamine	207340991.9	195537372.5	191030961.2	213217234.7	221620117.9	194475760.9	357271008.7	338348965.4	353778230.4	392522555.6	386118850.8	356176654.4
Deoxycorticosterone acetate	61442638.19	61392573.87	60549810.01	64317335.42	67914672.39	61277366.19	1455453.794	1234932.91	1435267.061	2417348.487	3063974.345	3563779.431
Ginkgolide C	38975841.42	36148973.94	34547024.27	37110606.84	39453016.61	35334625.04	6882843.921	6986857.206	8462038.68	7253720.62	7044246.193	7115069.041
Adenosine-2'-monophosphate	744232132.8	604103748.4	622787582.3	648348173.2	618404988.3	608204626.9	669431790.1	713890300.8	779731532.6	773787076.8	816386181.5	735763990.2
Matairesinol	14880114.53	14645414.58	15575377.72	14342042.77	14271855.24	14848710.53	5452038.573	6695135.895	6231621.458	7362301.557	6502280.128	6358070.222
3-(3-Methoxyphenyl)propionic acid	4201010.744	4795804.237	4007236.526	4867286.532	12133915.14	8112505.308	3363297.993	2787915.717	2813403.424	4031487.456	4615692.379	3581161.94
4-Carboxypyrazole	374693505.3	330973151.1	318163710.4	341736873.4	348446788.9	330769831.1	171404238.6	197711639.7	232383217.4	205723848.8	208706760.7	208860101.3
Pyridoxine	305805608.1	276590408.6	273069285.8	315807307.8	286659726.5	281267076.8	185796808.5	194119916.2	201084593.1	210458220.8	206520330.8	200394900.1
Phytosphingosine	367567658.3	325703290.1	325346952	308474418.2	298354521.7	271703559.1	545487111.6	555286926.7	571584223.1	579279334.5	568136167.3	556693238.3
1-Kestose	3623890341	6032713489	6031998743	6984190115	4969949174	6450243458	4938852470	4919314474	6012393142	6778303434	6777048540	5255992600
11-Beta-hydroxyandrostenedione	9908859.042	9035055.942	10106422.13	10201771.97	14499654.5	10511572.8	2343280.742	3109470.011	2522497.276	3317483.207	2611720.327	2922784.938
Caryophyllene oxide	118740789	114053263.2	112899327.4	103903848.7	116546283.6	125410650.9	126650968.1	126202831.2	132012164.8	138259374.5	125042672.5	129179500.1
Imidazol-1-yl-acetic acid	55276464.6	53431772.41	50375295.63	58532084.11	58638234.65	51854449.55	28305959.13	28264048.21	34269050.93	29319167.77	33619447.92	28076035.97
4-Hydroxyestrone	31627282.36	32868741.03	29180119.86	29558340.82	30004974.19	30322768.32	3311032.191	3935675.78	2371766.327	2950414.673	3241098.861	3138797.758
sn-Glycero-3-phosphocholine	5314910704	6518858873	6396337955	6566222938	7311680129	6749636207	3895561538	4224795469	5609631282	5238889890	6182013184	4501593779
Moracin M	535218.3216	139929.56	919750.1065	1638021.913	240917.7338	360729.848	1229539.841	4253853.564	1066486.452	2333849.8	2617462.477	889540.2557
3-Oxo-7-hydroxychol-4-enoic acid	6108076.703	7034224.659	6374688.661	5813967.61	6371614.823	6119725.453	4692362.903	4718220.195	5870617.684	5715231.428	5891957.767	5572166.966
Triacetin	39608668.3	44070995.55	72575401.04	93281860.07	97242220.29	93235597.31	31278993.51	39257290.38	49536915.33	49995284.17	51063031.33	51576365.24
(+/-) Anabasine	1029700.078	1436965.211	1260720.03	2434976.497	1058536.084	1766932.551	1467733.757	1745500.246	2523603.54	2358621.951	2706348.574	3393960.007
o-Toluic acid	17792645.61	18116951.15	16667590.82	18898006.81	18678579.73	18137559.63	17502376.82	18516008.12	18984691.24	18662883.97	19158772.93	19367521.15
Indole-3-carbinol	503851135.6	471012375.3	458468292	516104480.3	508646150.1	478946497.1	320820972.9	369151516.1	381075010.3	530109275.4	519698668.2	528501574.5
LysoPC(14:0/0:0)	157114390.3	149179254.7	139365467.3	145931702.5	155188365.4	139019538.1	131659771.1	138964800	150323187.5	148579521	152600902.6	150680279.2
Riboflavin	2978741.263	3378883.951	2492763.865	2437374.13	4678285.27	3496386.046	3087283.78	4038843.219	3439527.877	2680467.598	2659631.738	3390986.9
Isorhamnetin	32838614.75	31504459.53	29804360.96	9409660.183	10960170.28	30186471.61	19301606.72	19488924.73	20844510.17	21493336	17130163.74	17916838.84
Cyclo(his-pro)	17904702.3	15600277.26	15616786.56	15798473.1	15626368.66	16237702.75	9357511.396	9912463.853	10124417.07	8898922.376	10913409.96	9362964.748
Piceatannol	26916582.9	24751799.72	25826079.43	26127523.77	26422237.46	22674570.42	11667845.65	12626503.6	14774444.85	13355020.3	13678167.59	14665933.8
2'-O-Methyladenosine	63188187.8	63208343.2	60825679.52	65068677.75	67588409.78	62532534.76	39453869.96	42534727.16	45638538.7	45529247.74	47664449.95	46247807.04
Phloretin	19719535.8	21239376.96	18881842.62	21889996.75	20436212.19	17735850.23	27438698.33	28495223.51	29615496.71	28151480.9	30598872.7	31276568.98
4',5,7-Trimethoxyflavone	11454289.09	13987687.53	12542899.1	14440393.14	13730202.44	13011997.38	12206597.83	12841690.53	14120083.74	14311460.12	14341439.74	8240320.03
Methyl p-tert-butylphenylacetate	15468170.36	15055949.01	14041321.16	17093062.81	16701200.02	15329356.25	12165099.15	12521995.36	15983587.53	14394125.27	14734980.23	15652848.12
1-Monomyristin	92902042.79	97816181.91	81329484.34	100219082.5	98172007.28	90416280.26	103874540.1	113119662.6	112223609.2	110193121.7	112317842.3	112382700
AKBA	4147972.035	4503006.812	3266843.805	4535447.852	4571108.725	4374695.777	4966712.095	4759740.142	6210417.443	5801951.275	5754811.908	5468967.098
DEHP	2713342571	2580735074	2043576568	2313783751	2322357134	3286372256	1873757107	2082548127	2161379907	2368912991	2319048759	2027050658
Hesperidin	28423338.32	30052694.84	28691890.44	28446798.24	29713091.61	26752995.46	8398950.55	8770822.771	8593801.328	8215581.1	8999226.628	8573608.334
Maltotetraose	640712097.9	605362281.8	647071026.5	679784861.1	613060611.7	644371747.9	610604775.7	577334708.8	596105049.1	714278807.5	704227009	611381463.1
Citicoline	71563623.98	77867278.43	72310923.13	83018000.63	85501860.43	75537136.4	67646933.74	77205977.72	79977796.64	80402638.73	82416975.23	79477343.08
Fructosyl-lysine	18469603.24	16861917.88	13742141.44	16922188.29	16516400.57	16503680.79	3160377.355	3086154.214	3901069.036	3811386.176	3426610.252	4487179.501
Phosphorylcholine	9109712.151	7558438.255	9363219.201	8264122.264	10170833.38	8399981.962	12636127.2	15493979.23	14938055.48	15591007.13	14939289.99	14480692.54
Dehydroascorbic acid	34454640.7	26907496.91	15567091.26	23261531.8	25276250.43	15182965.66	19975094.44	19587080.52	21612228.35	24429108.08	23070374.95	22475509.82
N-Acetylornithine	84127980.13	77869348.69	77408505.52	83551046.72	82080379.11	77341622.85	28845980.59	27613264	30987741.44	35206052.29	35394605.9	29854578.25
Monoolein	124294668	118483359.3	111105158.8	130221716.8	129985020.5	125703620.9	30485934.1	31787701.93	32386362	39021588.02	36039377.96	37264594.64
Betulin	63965825.06	83886958.47	59894576.96	63128648.27	63218479.11	61690369.28	53033952.22	62002758.45	62012706.14	65479900.28	66543590.78	64977382.98
7,8-Dihydroxyflavone	21109914.01	20292326.05	20720029.07	21719494.44	22316841.79	19806962.44	3565778.361	389805.4875	3380950.371	3476135.555	3236416.368	3380363.653
Demethoxycurcumin	54490879.11	51331854.51	48424707.36	52891700.51	54136362.15	50965973.66	14082199.12	15863948.95	16740665.64	8533518.48	15009700.74	19754222.26
Artemether	57853131.84	49348255.13	55380632.94	51875775	62468577.48	56410270.09	43383058.42	48332595.82	49045786.53	50991075.39	50983521.5	48448927.42
Garcinone C	111795873	105330413.7	107191852.6	107581185.6	126281456.8	109645255.7	92925219.96	102522226.9	99645894.18	94675361.77	110161374.1	113022538.5
Ipriflavone	28286141.25	27360473.39	26565164.16	27655465.48	29222603.1	25861374.04	12260953.12	13321241.46	13464298.21	13959229.65	14278728.78	14347511.72
3',4',5',5,7-Pentamethoxyflavone	116927785.2	111560196	111928933.1	122050595.5	119263851.8	111769989.5	69707650.94	72031101.9	74778174.99	73967840.39	77164239.08	75510017.74
alpha-Asarone	33172414.3	32238980.93	31575880.45	32886312.93	34506618.92	31513685.92	27954922.52	29966445.26	30909031.03	32220480.94	30693129.51	32841863.82
4'-Methylacetophenone	93003361.33	89136622.27	96595080.27	93868414.36	97359590.43	86042180.25	53378409.79	52790427.7	56824188.77	57277733.89	55071802.4	64346631.06
Oxypeucedanin	6240028.967	4747522.399	4471097.723	6540476.615	5557257.858	5103837.166	4331936.713	5191551.722	4937323.524	4984113.572	4380542.811	4718223.694
2-Palmitoylglycerol	27354198708	22577785108	24283033559	25495961007	26758127448	24495231804	21915747898	27191055020	28976310089	28771589505	27610415436	30916512177
Raspberry ketone glucoside	17004846.25	19158818.45	17227827.18	18006711.52	17486699.8	16931327.67	19068535.45	20383929.07	21131108.61	21546412.28	21618178.46	20577995.68
Flavokawain A	2212878.19	2193101.381	1355654.66	3711034.666	2645587.942	3799514.364	2176771.461	3098767.384	3270770.112	5393053.745	5437656.995	6189940.269
Esculetin	477090.4912	481354.6786	535523.1579	509465.9617	534819.2285	551562.1078	716953.9161	830408.0212	642903.336	601014.4699	493247.8171	736166.6332
Auraptene	3663731.833	3287463.243	4168198.315	2670194.827	3329944.424	4952159.192	1541493.405	2201251.734	2606027.326	3099684.858	2486591.648	2221195.278
10-Gingerol	75364455.67	72815876.32	74165024.39	90011952.88	98334527.72	92320226.12	25600502.89	28014168.71	28835311.25	28242593.45	30522394.43	27439363.18
Aloe-emodin-8-O-beta-D-glucopyranoside	9602761.369	9631909.951	9943692.685	11120548.25	9848120.542	9842026.645	3792588.31	4220954.67	4880081.078	3188419.69	5021815.105	4070643.428
7-Ethoxy-4-methylcoumarin	1373272.339	1133784.507	1506543.097	1163001.039	937469.6739	603218.0249	1708632.567	1688653.689	1247882.915	1841147.969	2408551.065	2206155.723
Schisandrin B	47097383.09	36915901.84	36656762.8	50604156.4	52548459.49	37784445.67	42884978.26	34822164.97	44773943.16	36261908.87	35487247.38	46180055.18
Eriodictyol-7-O-glucoside	221671.2813	826223.4244	822351.6726	841908.2626	634947.1965	994534.0926	1269559.309	617224.087	1236443.424	2254157.498	2624011.179	1538735.202
Picrocrocin	32661992.45	28742958.84	27777368.59	30371690.84	29278212.44	24003224.32	28346817.69	26507030.28	34795845.67	30398521.31	30501987	28700289.46
Allocholic acid	24990671.62	23964504.78	24353664.92	24723758.17	30203963.45	23679325.32	6271527.682	8635171.055	7904557.011	7820089.594	8716138.951	8429071.974
5-O-Demethylnobiletin	29436284.54	29077180.82	27713101.76	30807727.4	30583813.54	29059154.95	41966317.65	42888440.89	46336545.88	44519401.28	48015678.47	48758568.31
4-Feruloylquinic acid	39405595.5	37573877.33	37794797.25	36368805.61	42043697.72	31491421.72	21319601.05	20077347.61	24952604.92	26424883.11	25491740.97	25553776.29
2'-Hydroxydaidzein	11219746.83	11223621.72	9834587.139	10973078.69	10341207.99	8733250.409	746450.7751	1485178.99	2005341.496	1600587.394	2069081.396	1188303.751
Gingerenone A	3017102.993	2958474.195	2609965.13	3081334.98	1838740.769	2852373.576	5390837.779	4926172.266	4988881.67	4933634.735	4404238.146	5031543.788
2,6-Dimethoxy-1,4-benzoquinone	107666423.6	106768791.8	117882285.2	124804560.1	124739046.2	107168369.3	89499160.05	98548696.75	110800168.7	99741103.55	85087453.02	107256011.4
Harmol	5211567.795	5930128.637	5580021.226	5745209.409	6148708.062	5342253.991	3674889.778	3967635.27	4212136.694	4273814.722	3693272.553	4307367.747
Arborine	2790520.554	3790522.946	3140825.599	2556884.743	3854501.357	3276141.768	526623.7655	197421.9409	568670.259	86188.73931	330987.6401	440530.1212
5-O-Caffeoylshikimic acid	3354994.856	2514610.881	3846559.916	2814217.793	3434647.504	4424534.17	3996340.262	3888063.161	5715549.795	3789708.285	4767684.069	4686288.347
Bancroftinone	245525938.4	232178865.2	229148620.7	242003408.2	282199529.1	229585163.8	105774733	120460308.5	120100405.8	204387533.1	125802239.5	131539344.4
Monobutyl phthalate	346999331.7	332629728	327111546.9	359097654.6	377221779.6	353207323.6	320436002.2	362219247.3	366218820.7	364380659.4	372543442.4	398764549
Zingerone	51206237.94	53023940.2	49979951.81	49938639.57	56538432.81	47676622.51	27448257.81	36460688.01	40738437.91	42019016.94	28745280.28	28265430.32
Crocetin	53045875.13	48531511.27	43112940.25	48707467.22	47967106.77	46899992.87	57513986.39	57138685.71	42749811.49	60479903.92	61676940.24	62020154.22
Genipin	98892953.29	96018307.37	92559810.62	117048076.8	103924414.7	99126577.53	109222076.2	111906289	114537461.8	116274092.3	119019259.4	115930047.8
Curdione	46635555.43	45306417.97	48221887.47	33025973.59	56840883.1	55092085.42	45183282.1	34505661.78	53726916.58	57624773.89	61951043.49	39837106.06
Desoxyrhaponticin	68576360.16	65988052.64	64274357.42	68895450.23	70793951.99	64297567.03	38303320.66	37037214.03	38753967.25	39728019.69	39758683.07	39221382.18
Diosmetin	4479744.741	5052137.005	6223533.725	3725967.215	5285842.729	7339348.571	9287423.173	6674490.736	8493241.981	6360196.55	8735813.585	5512033.335
Xanthoxylin	104914076.2	102012627.5	102681893.9	107277640.3	113291294.4	101149971.9	82139987.33	85145530.11	90679796.11	89127339.64	92609313.17	91180194.79
2-Isobutyl-3-methoxypyrazine	2770760.451	2440620.671	2565079.193	2811438.664	2551834.01	2714466.158	995577.2002	588157.7349	830103.5533	1032934.024	970809.7077	713431.8302
Vanillyl butyl ether	2315039.01	2227775.815	1580275.068	2360857.389	1894328.154	2208793.376	1188297.136	804645.5553	970840.7146	1454989.627	1234593.357	1189063.079
Methyl linoleate	28990062.64	30783459.03	30188967.93	37612778.49	43421390.63	43714036.89	19412493.42	25283201.88	33002653.13	30429701.03	34397057.76	27659301.55
Paradol	124304729.2	123461220.5	122668636	132233498.7	139057842.6	124516517.8	116205227.5	125696949.6	130344212.6	134297611.9	136108093.6	137191610.2
Pterosin B	20980695.71	19427485.61	19716402.4	18659555.48	19831462.95	19811318.19	15995178.61	14850138.19	17738017	17646947.91	17709402.24	16150692.16
2,6-Dimethylquinoline	157017785.8	142959303	138503842.7	152079058.7	157259308.2	140640301.9	153898660.8	163627799.7	174958886	173815220.7	172372703.8	166967241.8
trans-Isoferulic acid	94137025.38	90161733.79	90890301.18	95291609.68	96078566.74	89575501.68	88644145.09	95879598.05	100849469.7	104586405.7	108536690.1	108156208.7
Hygric acid	218251084.5	178094019.8	171056367.7	219061474.1	197264128.9	178660124	132438876.8	146435474	158495983.1	146846162.2	140111348	148348623.2
Glucovanillin	101646811.6	96176431.75	98146199.32	126836106.4	105866733.2	98029332.78	79232796.22	69043836.75	66219209.68	85197558.6	71519332.31	73859043.25
DL-Leucyl-DL-phenylalanine	22107951.45	22820237.31	22294201.18	25849504.67	24119493.52	24863195.62	11558655.57	10848076.69	11704708.76	11898977.88	11270996.33	11066491.37
Stearamide	17497100399	22229981716	24425459678	15435949147	15291845643	16366210805	36854543061	29484327253	28511469688	25817570283	25208190024	24681623215
(+/-)-Dihydroactinidiolide	172652193.6	167714529.3	159495655.4	172252779	186718541.6	169262421.4	134504193.5	145059463.8	152487608.8	156879947.4	156773335.9	153496275.5
Methyl Eugenol	100712349.3	98825948.28	97473446.87	104449137.5	107268775.3	145755941.2	121740422.7	123260744.2	151524075.6	140562049.1	154619320.4	140598097.5
Anisylacetone	10926734.65	11041863.59	11806177.77	10137124.28	10959265.34	11294713.12	11012410.48	11394954.34	11965940.56	12780710.44	13028925.37	12307594.69
Pentadecanolide	143554544.3	149473107.6	156029901.9	140731037.9	150042051.1	134363130.4	176497841.6	158679892.1	170948172.8	160962354.4	169878932	163773968.9
2-Methoxycinnamic acid	10417488.25	9307606.401	9804578.548	10713185.43	11399636.72	8585077.362	12138515.77	12355966	14030670.32	13680249.07	13111406.64	13096950.89
N-trans-p-coumaroyloctopamine	16871294.85	17052703.66	17505699.49	16810211.88	15909665.57	16561958.31	14041427.51	15823516.14	15955012.84	16139477.79	16261666.03	16019954.96
delta-Decalactone	13340928.75	15062750.7	25442377.97	36440375.16	38276598.19	36359497.52	11869274.2	22754440	35427518.47	40240418.54	43169095.99	36986661.45
Neoglycyrol	62051393.05	58216343.93	54662974.43	69326367.03	68493832.69	64447246.11	32536882.79	26063908.51	32425405.71	27454839.5	33765926.35	38483158.6
Malabaricone C	3888167.837	2219382.596	3404861.234	2718363.811	2918381.12	3057725.929	4104033.252	4877375.372	4088669.804	4490492.149	3447839.486	4745967.096
Isosakuranin	9849063.438	11420751.51	10114905.4	11464455.78	11095762.29	8760385.051	23065187.57	23613632.58	24650752.64	26502597.28	25909054.52	26566244.23
Licochalcone B	4463293.15	3683835.397	3904716.871	4252041.119	3929887.828	4058603.726	156768.8837	192435.8303	317274.2719	137648.5862	372688.3636	119986.9898
Isoeugenol acetate	3041975.668	2222558.367	2756586.178	3089564.392	3550199.23	2631010.033	2893936.935	3729703.591	4808633.42	4346748.097	4054868.295	2204308.291
Cryptotanshinone	28262590.88	25873300.22	27162553.97	28307346.79	29480484.89	27149954.72	12538663.2	13791118.4	13731516.27	13985852.6	15101788.43	14162024.74
Capsiate	101862121.6	74420259.91	112424930.4	121811358	116755028.2	96155712.98	77245097.75	61436911.47	63567284.84	97935733.31	66998172.46	66273773.98
Soyasapogenol B	89835746.79	82709965.87	83645775.03	91873995.67	103215120.3	98156540.71	70172728.68	68645297.92	84381336.52	80173539.12	77595717.63	75973537.04
Swertiajaponin	167295233.2	163458036.6	164542766.3	170926103.1	175759053.5	163063460	17476718.08	18932322.72	18863098.51	19348335.37	20033419.63	19025580.4
Xylobiose	44432986.49	33610077.57	37367708.13	29973391.26	40223946.39	37890066.72	70728443.53	80409441.2	88714199.63	77447569.22	87836446.16	83359227.34
L-Norleucine	2800608763	2737860732	2605114029	2803010027	2996730902	2616205562	1766737992	1782446624	1848326699	2024425306	1876115603	1970559938
Glycylproline	27311597.66	24970219.03	28534885.35	29101652.61	28991008.03	27091305.44	18830168.21	19260296.9	21742558.02	21522237.61	24496174.61	20106582.94
4-Hydroxyproline	54547949.95	47942679.88	47795214.25	57910158.52	47616752.05	53554540.91	25908608.42	30414428.86	31383048.28	35672761.41	29574518.86	29218803.87
N-Acetylproline	52385253.8	55869117.38	55305427.86	59821652.76	62607674.85	58320151.46	51841513.38	57198338.11	59170328.83	58320632.19	60316957.39	60627420.04
Dodecanoic acid	11144461.71	14885677.19	13652807.06	16724479.48	16625137.44	15884910.85	17214643.4	17581743.67	20766655.61	19974929.95	21194559.03	26774498.19
Palmitelaidic acid	21840007.21	21340180.05	23281302.79	16881940.61	17595126.38	17043675.05	33676749.24	27028766.82	30828322.18	33243979.87	27603352.14	33903869.48
cis-10-Heptadecenoic acid	27920733.76	24321062.09	24276753.23	25642977.94	26690639.81	29315596.22	23205092.68	32533553.99	31680244.8	31645667.78	29767846.21	31434612.75
cis-11-Eicosenoic acid	1618516163	1703736764	1712581108	1352886920	1419093187	1353518941	2888818034	2377955220	2498132705	2381032134	2189339743	2326024599
alpha-Linolenic acid	874207585.4	816924320.7	817085631.2	849313039	892825066.8	835628160.7	339197166.3	434601049	375888842.8	384770388.8	473897445.5	392078439.4
cis-13,16-Docosadienoic acid	683448.423	884022.8166	1558389.221	1350027.098	1716929.843	1350824.915	3932453.601	4869109.717	4928187.753	5610332.622	4862072.398	5169424.238
Methylglutaric acid	18963624.31	21835182.75	20988674.64	21797318.43	26400409.99	23403866.75	27132357.72	29665758.74	32122746.84	33862107.75	35684000.54	35699677.87
Ricinoleic acid	508821683.3	487441943.8	513283994.7	536334616.5	616705945.2	595703318.5	271181649.8	302206598	348832342.9	374921113.5	383641246.9	357149359.1
Indoleacrylic acid	978230290.4	910880329.4	934315748.7	991305900.7	1005353596	922456081.4	507487692.5	569958618.4	591035424.4	605335977.8	588774577.1	597725609.9
Indolelactic acid	25338628553	24045278016	23087163138	25164690920	25596527450	23062368872	13558859658	14799361904	14944722243	15739663728	15700420196	15701019612
L-Citramalic acid	95968407.67	99569234.36	119624492.3	132202787.3	136506942.8	135393703.5	24986459.7	24252650.09	28134800.8	26558329.12	37253058.83	27622070.71
2-Hydroxycinnamic acid	55143617.09	53276761.47	55575596.56	58093408.98	56089950.35	51499246.46	60164782.47	62543307	65239586.98	66796991.11	67516652.41	67066008.22
2-Phenylpropionate	37892888.78	40376499.33	37949471.62	39985718.84	39257238.59	42007374.9	35876061.82	42617273.56	38951749.4	41284082.24	47150336.66	39339508.56
Phenyllactic acid	43372500.36	44401820.76	40744497.57	42004010.79	44869121.08	47053153.94	40599958.76	42744685.56	47119374.38	47081491.41	52625232.05	50204480.7
S-Adenosylhomocysteine	8950029.754	8801837.341	7613853.001	8236820.504	8307254.873	8193526.393	3203634.291	4058047.676	3789655.539	3940422.958	3636659.137	3837889.187
Salicyluric acid	11760746.1	11175781.9	15602377.91	15039299.96	15245962.88	9424516.775	12833949.53	10664665.03	14481676.77	19373874.37	15107414.2	14851421.92
Phthalic acid	19133934.63	19628039.27	17952763.17	25922383.03	23058648.31	20226772.88	22180107.1	33752501.64	28196701.6	27021562.43	25852288.08	30845835.78
4-Hydroxyphenylpyruvic acid	213180857.6	219655285.6	209378240.1	282236959.5	237923468.5	246391778.2	189266876.2	189810531.2	203165880.9	239664316.1	207973028.8	210161221.5
D-Fructose	8979163.5	10272935.28	8611817.841	10732191.57	12090786.73	10777138.35	13660979.91	14016604.95	15035128.57	17345305.02	17519818.22	16907806.17
3-(4-Hydroxyphenyl)propionic acid	124038423	117855921.5	108974417.5	122627131.1	129426450.6	107393882.5	91213280.56	88294739.32	104150229.4	104923069.6	104196780.9	94592469.09
L-(+)-Arabinose	13371087.61	13116773.46	12045889.78	6217532.929	11694526.49	10738886.07	17457055.78	17638190.98	17049554.63	17656245.26	16172998.24	14996916.7
3,4-Dihydroxybenzeneacetic acid	235437065.8	247259687.1	315941559.1	337376360.5	245910026.1	313022749	259370484.5	291727966.9	282586522.4	292364074	310971795.6	311386550.4
trans-7-Nonadecenoic acid	17195448.85	22016841.22	16966164.17	18897645.05	21165511.49	19877731.99	41159527.23	31075046.33	32357444.9	31223728.32	28978988.88	28809390.4
cis-11,14-Eicosadienoic acid	145098829.7	154462730.7	153274110.3	136785327.7	141760347.4	136895562.1	247328490	195820683.6	208880499.7	198304182.5	189154559.1	187814904.3
2,6-Diaminoheptanedioic acid	250584395.5	235101708	232948529.1	307862073.6	239473664.6	231258288.6	147505668.4	155278645.7	171743086.3	170038400.8	178037427.1	164456494.5
3-(3-Hydroxyphenyl)propionic acid	89826705.7	87571220.2	143076673.8	92973550.39	97849084.23	145232656.7	67600450.07	64783931.02	116835894.7	78086181.21	76699674.41	87678145.15
3b-hydroxy-5-cholenoic acid	11308035.21	10203931.72	10386330.91	11388109	11360639.49	11862017.69	254324.8048	792125.9061	361542.0267	752366.3464	741486.2107	648171.1
butyrylglycine	88549413.77	126788282.5	122218392.5	132257572.2	137160126.5	124457514.6	92976827.93	100550971.6	106769630.1	108183392.6	109454332.8	108664583.2
4-guanidinobutanoate	3766029655	3813203136	3414040592	4038091603	3693387588	3683179900	2064277977	2509470121	2509221790	2480768379	2519260248	2536655829
homoarginine	134200981	114798908.2	116624787.1	112541713.7	120938214.8	106445967.3	72644223.11	85134820.41	84658871.74	86440507.81	92370548.59	72693310.55
N-formylanthranilic acid	27653251.52	31740046.55	19934325.91	24469238.3	21928201.5	25284160.48	18872674.98	24350713.71	23129816.97	23410037.06	22961998.63	32410409.19
Norvaline	320871201.1	339142316	343533027.1	377214186.3	419771755.4	269388046.2	252145451.8	255086780.8	274699951.5	294959429.1	282663086.7	296603046.9
Gama-glutamylalanine	13290759.69	13963837.55	15275936.03	15645388.7	15877958.43	14797068.15	11540534.61	9911927.382	9913226.741	10823235.5	12556604.52	10152262.19
Argininosuccinic acid	50373160.16	67058816.5	43272468.49	48002289.7	48679146.69	45996394.63	52826810.39	47785178.56	64189183.14	53865619.26	70374890.97	61950330.24
gamma-Glutamylphenylalanine	53759600.51	54661521.41	49951571.28	53301417.05	58135431.96	53015154.39	28301944.04	29232604.9	29926601.54	30769514.41	32033529.3	32525311.49
gamma-Glutamyl-methionine	8335315.18	8253518.482	8967756.634	9120565.615	9557343.351	7932867.092	2972207.542	2943319.146	3874615.846	3008472.092	2818186.611	3025933.352
N-Alpha-acetyllysine	776409840	741273943.3	717636471.6	797421674.8	785569718.4	727799609.9	265923966.6	262478201.1	271349595.2	290496877.2	284557327.9	265635686.7
Ureidopropionic acid	34992730.51	34147305.64	32449631.74	37785811.17	36951920.41	33429069.24	36485269.46	40658195.1	39320191.42	42730974.28	40360014.45	43550469.62
Galacturonic acid	3978806.001	1082465.225	4134042.344	4032639.865	5283322.302	4211058.536	3848656.049	3991094.224	4192601.483	4352652.439	4654557.358	4885332.048
trans-Ferulic acid	697737141.5	1004689017	611256917.5	1047519420	722640151.4	992962906.8	389199762	762245032.1	427582061.3	439867181.3	437551663.5	823156781.1
Ethylmalonic acid	11410632.92	7669276.937	10031118.48	10005856.23	10064522.76	8530263.006	7864622.147	10254200.99	9854737.356	9451887.16	11251642.96	9449292.649
3-(2-Hydroxyphenyl)propanoic acid	221576492.2	213693147.4	211163707.4	235884045.1	245190928.7	208374165.8	153572885.8	167254954.4	172431640.4	191099225.2	166592991.2	172037451.5
Cysteinylglycine	83794493.66	85987121.05	85063847.88	103346735	104476080.1	89822525.59	89973514.08	111045300.2	110383882.2	105666599.1	124618886.7	124954649.4
Sabinic acid	511081321.7	511560579.9	601708190.8	711453333.7	773420992.1	770051620.8	486574464.8	554512113.2	645622530.5	702251971.1	756173252.1	756643484.1
Petroselaidic acid(C18-1T)	11825231259	11920293762	11987524177	11628690918	11933348544	11732918734	13426371862	12804442322	14039901385	13062012048	13019308625	13149977742
5'-Methylthioadenosine	200940171.7	199457132.3	198444401.4	209250117.7	212358142.3	197221420.6	72181406.93	75441274.29	76990670.83	82717018.15	81837601.57	82888264.4
Cyclic N-Acetyl-D-mannosamine	105037048	104620996.9	100661232	115804658.2	102267186.6	99339785.53	95237094.04	96189564.14	107035495.9	101112713.7	106780918.5	99459741.54
gamma-glutamylglutamate	19237934.96	23815931.41	28228772.13	25447565.23	8237685.748	23516194.56	7035340.569	7385729.417	11052062.06	10899306.34	9991742.688	10120334.79
N1-methyladenosine	9373864.579	12218682.42	13540230.3	9951051.315	11997706.84	10309118.66	4596821.341	4972030.88	4520002.06	5257208.898	5151398.503	6306338.145
1,5-anhydroglucitol	37821725.5	34952328.83	35782177.84	36067885.9	37999910.02	34502938.92	40194509.73	41019665.46	41457973.42	43335097.52	40403250.8	40174676.22
D-Mannosamine	56699670.93	29058641.91	52260106.64	58835405.74	53512187.98	59497530.08	36767251.02	40105418.39	35766236.66	44196953.23	45017917.48	45242920.19
L-Histidine trimethylbetaine	72404361.36	65090470.7	65707061.66	72376839.77	67572213.92	67000703.3	104880544.7	112395925.6	102626716.6	106690350.5	110387019.3	128495255
1-Methylxanthine	5024411.108	4523964.561	4838815.591	4840438.615	4467070.249	4650834.276	2210040.361	2937469.069	2891870.919	3063731.197	3135440.574	2437970.183
Ergothioneine	62041217.05	59089153.35	53433735.21	53689941.23	55055260.63	46331933.5	70916317.37	72677101.18	80182419.22	78888867.94	77518110.12	74142792.87
Salidroside	29151132.4	28721949.94	28218086.41	35281468.18	31786932.02	31549647.44	30032809.51	35034877.93	34625617.31	33477287.86	32090524.61	36092850.11
Hydroxyectoine	6908649.149	11362336.16	13133299.23	15754290.4	9564032.649	10733018.46	29261663.76	30765304.18	32633020.97	26445899.86	33760636.78	34584811.37
Methyl dihydrojasmonate	34529622.88	35537397.6	34066375.1	34200385.11	41675285.11	37391855.08	30324254.33	32965820.55	38223256.27	37420869.85	39104162.88	43075896.68
Dodecanedioic acid	36881233.88	36085498.07	37833605.78	39807532.57	43204506.49	38535865.78	36624499.83	39111213.89	40954082.31	38823494.56	43307423.6	34730866.33
6-Dimethylaminopurine	3061323.91	2663523.509	2849635.705	2736370.293	2895285.95	2962935.403	2623557.231	3174595.353	2838276.994	3507193.794	3771953.911	3712904.598
3-Hydroxypicolinic acid	1006673.873	540319.3835	825052.6207	368450.1669	763950.7205	797669.4628	1196859.449	607353.5115	816894.2278	878627.0866	773790.2667	1080429.624
Trimethylgallic acid	30159986.6	29769393.49	27935938.32	33513509.77	32316455.85	30973464.9	25487715.82	24617165.18	27450715.89	29663069.16	28258857.51	28973066.88
Panthenol	14092312.62	16033755.77	15827261.52	16837138.5	17501599.28	17026643.5	14581769.35	16306045.95	15718996.71	16002959.58	16865936.64	16323476.85
Feruloylputrescine	51284241.7	36183381.28	37438000.72	37957815.66	56388844.37	48421875.78	48955040.08	49363996.74	54218039.16	53438984.08	55678916.84	55090445.75
Oleamide	2.4233E+11	2.52249E+11	2.67061E+11	2.69998E+11	2.39208E+11	2.58868E+11	2.62741E+11	2.37178E+11	2.53241E+11	2.42383E+11	2.46232E+11	2.46734E+11
Linoleic acid amide	70856007752	68040748260	64923504491	65673018962	69510169327	64353893882	78237138048	73623235313	78174765391	78986545788	78034608732	77969534548
Hexadecanedioic acid	430240564	422297501.2	436606482.3	481715057.2	509588006.1	501891251.1	429949677.6	455591621.5	468386755.5	494640908.9	498706391	509642629.4
2-hydroxyoctanoic acid	86764277.86	79762352.54	85692194.01	86733053.73	87081344.49	103310239.5	106534701.5	111930286.8	170375576.3	176481544	178779799.2	122801020
3,4-Dimethoxyphenylacetic acid	50074240.1	53321240.25	52032334.98	56539029.12	55627060.63	52575279.07	93620035.52	86411601.81	97729295.41	17033698.05	94520980.32	95415289.83
L-Theanine	7922544.375	7854825.034	7917569.943	8422000.813	9251194.03	7748311.932	19975571.91	22368997.35	21169468.48	22866945.9	23723610.45	23493735.24
Glycylglycine	1175286962	1199014965	1208817813	1685800939	1257922140	1756598032	1563459978	1692968711	1704168453	1903733268	2008984461	1821112542
5-oxoproline	893714596.2	971161643.9	934893091.4	984360082.1	1046953345	973404171.4	686503533.7	768981403.1	809869862.1	803726822.2	856926176.2	792298984.7
Benzophenone	145943739.2	143503746.9	133556004.8	149614007.3	163150759.8	141448994.5	130361848.2	136016923	150562572.3	155813877.3	149223503	154286730.9
Phenylpropiolic acid	63452025.2	63129850.74	70102339.27	69695281.69	30470315.37	26756629.19	23599760.99	46126893.15	29232168.36	47959001.04	43424352.28	45390993.78
2'-O-Methylguanosine	20370057.53	20378905.55	18203876.64	19584592.61	20807960.69	18785781.85	8954052.496	9286556.181	9627968.362	10462308.59	10262101.01	9878151.457
Glutathione	2823605665	2852208469	2903152996	2926415464	2788406508	2918059189	3453745744	4132968945	4508942797	3957851366	4286135281	4077776393
Acetylsalicylic acid	91890995.2	85952524.31	76203059.21	95879863.8	94173237.62	89897946.45	70545558.13	90111132.72	91858366.04	95487420.21	100410448.9	94365006.51
5-Hydroxytryptophol	99910201.28	99464577.7	99611026.99	102010457	100658610.7	95973260.66	39083401.22	40039179.62	44231851.61	44156376.62	43118429.84	42380393.71
Phenylacetylglycine	36397744.49	29225830.28	27789864.78	37917813.52	39738927.28	28586040.99	21188675.33	22459803.12	23713224.17	23014228.61	24996087.71	22693209.79
3,4-Dihydroxyhydrocinnamic acid	97557196.33	91412909.28	94937732.29	98807586.34	99868727.91	92377636.53	112738641.4	117397965	123230173.5	126373767.1	126042536.6	128440469.1
gamma-Linolenic acid	252504443.8	297371154.4	153115891.2	309780778.6	169994261.8	155893320.1	227301354.5	146522958.2	249436740.3	255431258.7	158354720.2	159808728.4
Indole-3-carboxylic acid	62110456.07	57105803.43	58476835.35	68401073.3	67987643.59	58991375.42	35829685.54	38211731.99	38101635.59	37818280.44	38813639.59	38037317.75
3-Methylindole	906796827.4	816939886.2	851331906.3	899929100.2	919178486.7	831639766	470981936.6	524068526.7	545462064.4	545442692.3	544635321.7	556389701.6
Betaine	1.28228E+11	1.27628E+11	1.2369E+11	1.29943E+11	1.39762E+11	1.77391E+11	1.20099E+11	1.38016E+11	1.13827E+11	1.05783E+11	1.12655E+11	1.09695E+11
Isocitrate	1020937048	883002911.8	857200779.2	1010454153	886956330.1	996249199.8	598654402.6	654248189.4	705490655.3	696063527.1	711903460.3	661922945.5
Nicotinamide	167321545	150387597.7	148560921.8	157864363.3	159249763	147284660.7	78163025.06	80510726.28	85824614.53	89570954.66	90500181.02	86161652.82
oleoyl ethanolamide	524296140.3	617900201.9	620510028.7	452309726.8	466513711.9	648976326.9	600979344.8	446941962.6	655371008.6	658796664.9	458053157	611119439.9
Picolinic acid	1513345422	1408467424	1427966890	1488783537	1527057318	1447204837	1021321988	1048856693	1090091571	1168976042	1197566363	1146266679
Palmitoylethanolamide	168901380.2	159354204.7	156976106.4	610362326.5	644724425.5	599253741.8	162103931.6	166919340.8	171393677.9	179039267.4	167910693	177983090.9
Adenosine	2424932052	5355041547	4582116098	2204464406	5760897567	2414588093	3694859706	3869606215	3869298206	1857178416	1975576445	4281013161
L-Phenylalanine	4452213992	4297291162	4237272156	4423017632	4641938523	4368567939	3197773303	3415615517	3611226706	3595367418	3649910224	3680294697
L-Methionine	483864897.7	461568776.5	429810455.4	463954072	474402652.5	401734015.2	166970743.2	188736716.4	202756928	189368786	196631073.4	190080985
6-Hydroxynicotinic acid	28042488.44	24515249.75	25952409.17	29569554.39	26654460.34	26702549.68	21409209.41	27063652.71	30679248.44	26941721.69	27541867.32	27500113.53
Thymidine	393219038.2	435853070.1	417444590.8	451096875.7	472112048.8	435330388.2	393310653.9	405568067.3	426622803.9	447421826.1	444155519.2	443106860.9
Dimethylglycine	21786926.72	17250660.47	25065969.75	17397433.34	22810172.86	21487520.82	9208777.794	8493853.897	13981499.11	9500312.098	13562287.02	10213190.06
N-Acetyl-L-tyrosine	18103172.26	19850915.62	19140065.8	19255944.89	21659867.47	19830885.91	29803065.18	29299420.26	32854336.15	34329189.38	33188134.56	31773980.39
L-Kynurenine	4550955.267	4005694.2	5023210.118	4454068.142	5741145.141	4971848.646	2397586.805	2781684.571	2954991.99	4275102.634	2731925.502	3570384.297
Tryptophol	2835347884	2628364704	2701771491	2897387419	2895133522	2688508694	1537528951	1685066928	1826575495	1772526099	1756318171	1782342245
Melatonine	760331.3391	346439.7664	691304.4624	918542.8022	203219.4097	712998.7429	5975673.038	5228647.532	4664870.575	5451026.451	5153960.565	4571189.2
Syringic acid	486770739.2	456491738.8	451274591.8	492294025.1	443779165.9	438427267.5	477764490.5	343826527	497004846.6	487257930.8	481499063.1	338628383
Serotonin	1300806887	1193740761	1217248332	1319913008	1316338038	1188638071	689630682.3	771556778.1	775288970.3	811327876.2	802858906.2	807598217.3
Erucic acid	1453303.99	710469.7819	1386327.897	2435085.267	1829129.108	1556065.463	3733854.311	4256772.031	3169111.683	3736247.081	2604831.674	3550787.5
Indole	7052789.946	6583226.183	6157559.279	6732079.648	6990698.68	6883646.419	1289772.278	2739407.735	2073295.418	1306969.757	2715521.019	2243228.589
Roburic acid	25781559.01	29742192.62	25691826.46	45457609.78	37664183.81	54981538.44	28826493.52	28840112.96	45249330.86	36723232.68	32158570.9	36705605.15
Neocryptotanshinone	15961313.29	20480232.46	14786324.48	18052107.72	20167848.57	19902903.18	19810644.82	19954241.91	21363245.97	21710733.25	23093932.16	20302211.84
Methyl palmitoleate	32963956.9	28505366.71	31004425.28	38590726.53	37033453.55	35972707.92	27807829.7	30139186.79	34004139.63	34951633.95	35542797.82	37031986.8
Arnicolide D	49295407.64	46230677.3	47068521.8	50020693.33	52234208.78	49370573.19	66974952.73	75416198.59	79023386.02	84146360.74	87947917.05	87618036.33
Nordihydroguaiaretic acid	1048989.141	1372404.115	2010729.7	1711740.636	2821409.775	1861712.684	12662014.74	13809211.37	14104979.98	15999468.7	20609125.16	16294686
(S)-(-)-Phenylethanol	14915736.6	9858133.431	13496962	11687246.93	11856473.81	18461682.97	8964358.949	13434455.81	13105503.59	13890659.6	11206512.7	11298701.61
alpha-L-Rhamnose monohydrate	50599827.77	54043323.1	55523464.43	55467576.68	61815792.26	53773358.36	85972054.96	94289905.44	100523510	93911330.47	109652937.1	100128391.8
(S)-10-Hydroxycamptothecin	27477980.14	27937041.34	37948769.72	49507666.8	61573621.82	78936444.68	22265177.17	37945658.62	48963834.98	79422836.64	90646706.1	84118993.07
Fraxinellone	8865708.385	6766435.069	5691582.864	7479046.605	6492750.152	6865887.214	4975319.753	5203069.001	3818189.42	3331085.506	4533713.317	5075167.523
Proscillaridin A	16795460.46	20542007	18323724.68	22890776.35	30320253.54	23672367.45	6030470.494	6971034.141	6669596.313	7818743.469	6704966.338	6617239.961
1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	39423469.05	34117463.35	33942691.52	38135003.2	34604315.28	32644879.92	26312796.6	26104538.29	27402567.69	29356613.73	31154788.32	26103978.96
N-Demethylricinine	7257300.825	5848083.871	6900155.04	8078184.734	6385188.068	5414940.096	4698558.181	4385981.181	4594206.243	5890949.939	5506147.439	5338239.367
Methyl cholate	21836685.19	18296049.54	19253800.48	21349811.16	19877193.42	20745541.37	17304591.58	19003488.06	20662253.66	20413072.94	22318620.73	22232725.06
2-Methylcyclopentane-1,3-dione	75611605.22	58862625.08	64691935.28	73468535.29	74449653.91	76459109.55	130567261.6	82834917.24	68266729.47	86392705.19	81883499.75	83593515.51
Reutericyclin	15869665.16	13430400.57	13814013.08	21695773.75	16369269.88	14885266.64	6658347.312	7417723.726	7777022.237	6342050.554	7001808.1	6478063.994
12-Deoxywithastramonolide	12342349.05	10482179.95	10863535.29	12376910.71	12842223.01	12306373.24	4191059.04	4579190.801	4260692.199	5185194.362	4220399.407	4331367.447
7-Methoxy-4-methyl-coumarin-8-ol	13825673.78	12957037.14	13929593.32	13547255.56	16119139.81	14132080.24	15236283.27	14635559.85	15271653.46	15255307.11	13110769.93	14183261.68
Kifunensine	6021718.351	5792175.513	5786486.723	5651938.586	6227622.73	5808793.714	5050915.977	5294555.304	5585242.724	5323439.494	5054177.828	5471269.667
Schisandrin C	424147.8568	546503.5963	607129.4364	656452.1088	197354.4433	504949.456	768299.8113	1201938.689	816076.1948	786410.612	1243630.347	1037276.696
(+)-Usnic acid	2573020.921	2288114.741	1753401.262	1928383.501	2150429.661	3448304.658	2579565.459	1976453.174	2182145.028	2765015.148	2988936.94	2343229.658
Vinburnine	3084733.073	2618695.003	2958072.796	2984490.653	4124150.529	4907501.977	3109074.147	3177881.832	3472674.785	3235850.671	3519383.889	2964316.34
Eicosapentaenoic acid methyl ester	3335911.818	3896514.274	2786219.63	4330059.085	3511187.712	3253413.765	5531196.825	9034513.455	3969250.16	3815877.613	4920641.129	3599336.998
Incensole	363568265.5	348942065.1	345608072.3	369186676.5	375187102.5	345576124.8	221734742.1	236438547.7	243289114.6	246161498.5	250744012.3	246740800.4
Orcinol glucoside	311386564.5	311344121.8	318541498.2	336932668.3	303868385.5	314049194.1	378120209.8	422611143.1	453852093.4	431052735.9	470987993	444541640.6
Menthyl acetate	174060297.1	238268542.4	179005355.3	229051068.8	357065279.3	171066251.1	193684345.6	192178285	221326247.8	185735284.3	196288371.2	198383049.9
m-Coumaric acid	255356490.2	239744730.4	250666245.8	247894434.7	267212259.7	242844902.3	209897866	220781073.7	238630369	250008887.4	241148084.8	248685749.9
Pristanic acid	931336672.9	839879193.8	840440001.8	845968113	847373236.4	782324817.4	1278610241	1285346575	1321226223	1324036721	1300361972	1273185141
Adrenosterone	20309545.57	19848503.44	18734355.4	18898196.92	17812148.78	18372699.16	10013847.26	15627351.49	12678840.11	12716266.22	15780028.26	13231145.02
Agomelatine	24725217.54	24833850.94	33054088.64	25467387.67	25702092.99	27819760.5	23675883.2	39787995.81	42983629.31	50680923.1	21820083.12	23397100.43
6-Methyluracil	501454931.9	470432410.2	462694760.3	502671893.9	507505084.9	476890713.7	332403701.6	351789169.8	371330865.4	386221799	398936225.6	388739894.2
2-Phenylbutanoic acid	2928544.528	1539293.036	1772407.49	3594440.856	2162981.554	3012541.695	5770933.05	6866823.305	4406797.938	6946968.459	5625921.975	3945547.931
D-alpha-Tocopherol acetate	7339997.157	6037555.451	6600386.716	10479353.01	6507470.885	9587692.619	3055403.313	4127897.806	6175407.156	5875864.843	5617214.095	6863908.464
(E)-Oct-2-enoic acid	2867024.09	4593194.037	14042355.6	14341803.71	16624348.83	16636201.29	8971909.473	16090275.25	28008316.36	33452353.11	30288989.31	26286802.97
(Ethoxymethyl)benzene	262234916.8	272420869.9	262328587.5	254271333.2	260893832.3	247080597.1	284461267.7	256481978.3	295194034	297996422.7	282498069	279986595.6
(S)-(-)-Perillyl alcohol	272198478.1	251307298.9	266853119.8	264205609.4	260172327.8	253621939.7	194697030.6	276164810	288509635.6	302666574.5	282683746.4	292671306.5
Urolithin A	338545896.1	348763039.8	349815074.4	362443512.5	379388773	361875929.9	180595807.3	205534052.6	209177972.8	215497983.8	214705759.1	196748278
Biotin sulfone	3455609.876	3582408.777	2961478.298	3577873.141	3569711.6	3431977.667	1765075.25	1694568.243	2049337.479	1754902.686	1973107.677	1667853.198
L-Cysteinesulfinic acid	1711640.774	1637772.543	1918150.453	1106617.013	1402025.174	1810134.553	1914612.921	2111944.992	2276367.64	2357199.726	2536992.561	2747786.378
N1-Acetylspermidine	12135949.33	8380516.275	11462668.13	8892858.381	8581791.21	12088833.97	8017930.034	8322061.885	7897966.286	8368183.985	7838490.771	8590591.045
H-Arg-Lys-OH	7427944.394	6079700.472	8320382.825	7427601.531	10332755.51	8315473.243	6959043.657	7830909.637	9491311.764	7469675.978	8121471.124	9188173.349
Ergosterol	16534023.36	17404560.15	15097104.52	15845196.24	15567558.39	13581426.71	105022656.8	102548982.3	90534964.47	86180063.86	87650392.54	76644109.58
Kojic acid	237907792.9	231127292.3	229267987.5	243942832.9	250490930	156827729.8	219857961	232939784.4	249988176.7	248602589.3	246179931.6	249816185.2
Anacardic Acid	5478776.503	4280508.194	5444761.145	7319044.315	9299835.916	12097516.42	2118693.486	3380004.246	2054796.572	2052086.175	4029619.773	2440100.02
Methyl palmitate	99457225.2	86412946.22	88961153.79	97441625.96	99008827.98	89043962.83	85099380.43	87030724.26	95547396.09	98530412.34	99423585.02	95434479.7
Enalaprilat	4050552.441	3302433.158	3756143.491	3250801.078	4201050.217	4049329.67	160044.4199	152670.4177	649862.4236	668412.271	431842.2621	412225.2707
Salicyl alcohol	39198535.89	16778806.56	36915959.05	33178272.36	33871368.68	42662699.71	32691552.27	41470249	54009445.35	42944678.72	28149152.76	27942877.62
Perilla ketone	25076019.01	20947383.27	21444901.56	23308941.09	23024911.67	30534502.94	20712465.06	22801875.23	22450019.07	23237670.02	21887094.53	22379302.06
Ro 20-1724	17462662.57	17959603.22	18205431.66	17221811.63	16554955.57	17469901.13	15755581.63	23545272.54	23748196.02	22394205.19	21402134.37	20036877.9
N-Desmethyl Sildenafil	3677415.405	4051441.074	5159498.582	5607576.013	6112637.402	5737911.423	4025945.578	4729952.662	4379704.116	4384913.543	5565251.876	6182462.956
Tazarotenic acid	46022910.16	46882456.53	41977473.55	45720575.35	48888439.35	46240022.48	57489528.91	60186405.85	61528243.02	61875175.57	65740382.59	62004758.5
Esculin	364027285.6	436157652.2	389443607.9	384805919.6	413211685.4	392644583.1	218746147.3	288064473.2	335279972.4	264232829.8	325614512.3	297210087.6
2,4,6-Trihydroxybenzoic acid	13203588.91	14250111.65	12712588.57	14848273.39	15362786.37	16131097.1	10392311.44	12704453.33	14223706.4	12624745.5	11782034.13	15346668.19
Muscarine	520775929.4	459409340.7	482689656.3	494520778.2	480999794.5	452517558.5	392515077.7	379258451	402992337.5	408404365.2	432538026.1	426232544.6
Linalyl acetate	10847257.81	12109507.02	18056399.71	28377961.83	29422397.69	25547114.81	21891192.61	20012460.78	32097100.81	38562154.54	38351260.42	37065493.09
Octahydrocurcumin	42948648.92	41589557.59	38508566.31	43725491.14	45251810.36	43062331.05	58772445.5	67857422.1	72440448.9	73843237.22	76069920.83	75038976.81
3-(4-Hydroxyphenyl)-1-propanol	734555584.2	677511056.3	705334347.2	741818065.9	739066843.7	696528237.8	568523483.4	613854774.2	644680169.9	642621944.2	652808744.2	687011842.3
L-Canavanine	1939505.901	2747981.605	2906628.904	3476384.052	3133402.734	2990172.405	1389596.343	1482859.631	1702505.199	1583013.19	2088040.39	1524669.633
Sequoyitol	64959363.07	78414606.7	119151795.1	121959824.4	254132123	250484366.4	88705967.77	109350968.5	169956510.1	234740932.5	256112683.8	243202685.8
Guanidoacetic acid	2550329987	2360366236	2411284987	48261750.72	2657432992	2450970273	1344966976	1468401993	1566098877	25396403.2	24941194.07	1580822647
L-Pipecolic acid	2258788.134	2895798.613	2442429.601	2191221.488	1635641.526	2568977.046	2456185.402	2128267.45	2632185.366	2654253.8	1415354.194	1843515.424
Octadecanoic acid	49198952.56	46809418.96	45824830.01	46763230.38	49939645.81	45344637.82	62731658.31	66004172.95	69274456.05	70390993.96	70322397.23	67435288.74
4-Hydroxycinnamic acid	92078283.21	90200768.84	82308817.38	93713158.68	97826913.21	86935442.26	82355520.51	87528460.9	83768014.44	84593643.46	89559028.42	85216267.06
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid	39003321.29	36774752.22	34934615.55	38549702.85	40683267.31	38182725.9	49287025.01	47820593.35	50818623.42	46536783.5	44244690.03	42995193.16
3-hydroxy-3-methylglutarate	186825511.5	178566554.9	175506917.4	186338731.4	189058195.2	185758394.8	226096766.5	228696079.9	224096563.5	220870273.7	207785599.6	204378007.5
2-hydroxy-3-methylvalerate	36359472.33	23013981.79	34679695.83	32714185.07	30296193.36	34970330.23	31159039.63	33536334.18	38683736.31	36587427.27	29834282.41	29881291.42
Glycylleucine	16976708.06	16091044.43	14561500.66	14881504.11	18372721.03	15250777.28	19984270.84	18259601.16	21914162.56	23933774.22	18510991.85	27905907.77
Asymmetric dimethylarginine	2030812.455	2095887.661	2235002.409	2379334.347	2480931.688	2261714.906	1452300.683	1538840.15	1607726.074	1578576.947	1511428.594	1606887.022
1-Hydroxy-2-naphthoate	50348580.49	48954257.77	50987293.71	49474457.76	51699365.33	49250316.12	56459894.24	60795864.96	63384861.98	63506163.15	68862117.16	68037067.23
cis-7,10,13,16,19-Docosapentaenoic acid	16488150.35	14768612.38	15386936.93	16372556.55	17215885.46	16227493.57	13112663.11	12533787.38	13108056.8	12774866.72	13362163.09	13194778.93
2'-Deoxycytidine	623881.6223	550507.7581	743911.1653	851950.18	971500.6977	492394.2297	705244.3226	401083.4003	1100909.959	697416.1045	555042.962	416986.1137
Arbutin	16629197.6	17464580.57	15771850.65	14819572.67	16218200.43	16847603.37	15728652.72	16211450.51	16330377.52	21181373.65	20673493.09	19454539.43
2-Phenylacetamide	394046121.6	356829030.5	362532869.1	389878256.2	411187970.4	372524072.9	307568469.9	338280320.5	349773111.3	351279758.5	356336899.6	342989652.1
3-Methoxyanthranilate	10321741.56	8348202.044	10285051.87	10604514.12	9783137.396	10519306.05	10431683.06	13084115.73	12280986.84	12365235.02	10656921.92	9088289.091
2-(3,4-dimethoxyphenyl)ethanamine	607916.4634	341877.2868	639227.3268	267830.1156	303398.2786	294472.0328	757081.3035	1502444.398	1255504.001	1066336.628	896464.7643	1004991.681
Citraconic acid	374152398.3	355442066.7	368953981.4	382897923.4	391105118.8	432870553.2	327833571.2	351421222.9	381021667.9	380050198.6	375276198.3	390792591.5
Tetradecanoylcarnitine	215060993.4	191118997.8	213014061.3	241434358.3	280851136.9	265610077.7	51818125.9	50104044.47	58027435.5	57791117.41	59445226.42	60589855.88
Octadecylamine	142996936	115863041.7	115735371.6	87837393.7	90165571.12	75725107.17	636987786.2	634444530.1	600059196.5	589387505.7	579216050.6	561984311
D-Citrulline	33651701.59	29558137.54	31514047.02	32132168.68	52117434.42	35026487.49	36262343.85	39633181.65	46201122.9	57432726.17	46730548.39	40421435.27
LysoPC(15:0/0:0)	238207458.8	216820095.6	207179131.3	211065527.1	204753825.8	193188893.6	160621781.1	169197510.7	169434993	173676013.3	173034296.2	185867430.3
PC(16:0/18:1(9Z))	866823746.2	564879332.3	2175412326	2705290017	2521879806	662812441.8	2574160173	4335693085	1791737083	2358898657	6401101010	705454758.5
Tricin 7-glucoside	15731418.66	17154521.42	15023047.89	16687996.47	18061688.94	15096177.35	8071980.801	8272160.136	9088321.246	9938258.211	8713729.043	10610228.22
PC(20:4(5Z,8Z,11Z,14Z)-OH(16R)/16:0)	105629885.2	75117524.24	6398895.689	80924691.73	76288475.35	32853789.73	93291166.72	73404493.51	112925103.8	98615748.24	119704883.4	94350748.48
[6]-Dehydroshogaol	12872204.45	11106661.49	10829051.86	11431821.98	11568908.17	8207971.713	9165353.636	12190294.44	7426153.338	8211284.691	7808382.897	8600915.167
Indane	709707996.2	686063911.9	683623143.9	717137397.1	763121549	698028399	587894228.1	628584632.6	657007893	679323194.4	666884650.9	671012761.7
LysoPC(20:4(5Z,8Z,11Z,14Z)/0:0)	32103186.98	31621644.07	28180240.75	33851630.17	46929224.12	33903657.22	28035069.08	31109539.21	31341407.83	36001545.3	35392716.89	35654698.04
LysoPC(18:3(6Z,9Z,12Z)/0:0)	1653666296	1599483642	1599643092	1629570936	1890558549	1687143390	1087303892	1302078024	1352750784	1231127469	1261846564	1277309934
Ethyl 5-(methylthio)valerate	35351390.03	34500392.59	32815267.8	31383570.22	30537921.47	33778310.12	28913674.46	25932502.86	31325637.72	30357716.93	29539567.65	29430608.83
1h,8h-Pyrano[3,4-c]pyran-1,8-dione	2159698.14	1590545.025	1797011.468	1919940.594	1707667.566	1261497.742	1768915.199	2091652.913	1985412.967	1669467.77	1725005.9	1778160.862
Glutamylglycine	8692959.598	9179416.639	9109099.996	8624850.81	9443539.868	9500849.059	4723198.634	6313030.926	3002786.263	4835269.428	8573371.194	4540666.869
PC(18:1(12Z)-2OH(9,10)/18:3(9Z,12Z,15Z))	67680461.63	95716864.2	70621304.86	60130061.75	58904252.08	25457259.98	89222431.45	121740332.1	118691915.4	105949036.3	128538733.3	120000826.6
LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	12479719.67	12831830.93	13251441.75	14107668.46	15403435.79	12942421.51	9861760.825	10731162.93	11014225.71	11577899.21	11034421.59	11236773.59
Glycyl-Histidine	2543484.585	2957773.528	2364164.675	3269244.84	2507974.116	3407356.156	2918224.486	3263029.298	2769052.23	3415226.375	3817229.524	4114596.4
LysoPC(18:2(9Z,12Z)/0:0)	23511474999	17866996610	23093540624	22542341340	23464388885	26552909274	14456225240	15220310717	16113959006	19972233102	16633929152	17255694205
Phenylalanylaspartic acid	15818746.68	14857990.43	14256107.3	14497004.16	15143944.49	19106225.55	8449582.866	10165961.62	9906049.224	9344037.983	11450377.16	10283738.54
LysoPC(P-16:0/0:0)	1968643.44	1470315.097	998850.6272	1324948.356	1147541.696	1891132.965	7624170.606	7777099.741	8826211.404	9644105.007	8657910.888	9186054.993
4-(4,5-Diphenyl-1H-imidazol-2-yl)benzoyl Chloride	6874678.493	6227195.14	6999419.704	7534991.029	7056851.356	7249512.948	3217965.158	5098921.96	6048637.742	4885052.561	6476998.1	4981105.704
Isoputreanine	65877716.97	59489440.22	59045265.92	65340960.46	68702061.58	58881578.81	181441310.4	192587296.7	206900432.6	205438267.5	201841743.9	204660976.5
Valylproline	93368369.55	92920693.32	90698325.27	96062790.92	97545641.3	90767376.02	42722510.94	46521538.54	49949261.32	50296352.61	50550363.64	52039550.06
4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol	1902473.096	1814475.385	2872460.615	2544679.212	2524927.912	2854667.473	2455711.124	2766873.444	2324547.963	1722697.933	2755250.69	3373600.422
gamma-Glutamyl-2-aminobutyric acid	18695126.12	18398117.53	20148499.95	21431775.31	20969269.36	18206878.74	19065138.53	18373584.63	19142653.02	19556172.84	20077727.91	19555839.99
Fenethylline	7962334.501	8745990.428	6369051.497	9465406.202	8933020.451	11582818.27	8931781.838	9058967.205	8926055.144	6409566.483	8124403.65	11435963.35
LysoPE(0:0/18:3(9Z,12Z,15Z))	117412015.3	120485310.1	119133054.9	125699651.6	127652112.1	121977716.4	78740497.83	88986861.69	86710398.92	87288103.94	85100064.64	100349586.9
1,4,8,11-Tetraoxacyclotetradecane	8784276.817	8455580.885	8460472.482	9822388.768	9795014.47	9452751.025	8187709.543	9579585.288	10152780.47	9791480.51	10637938.93	8918373.014
LysoPC(18:1(9Z)/0:0)	1371323116	1466981549	1614223662	1672216909	1857966191	1800755548	1057641577	1298929830	1295612652	1281783400	1269838992	1359632523
1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine	74576904.36	70754238.18	69290201.87	91837285.37	95362120.86	96104113.26	56286462.52	70971529.98	69097494.71	72835716.09	82284244.11	68742259.74
9-Octadecen-1-amine	30424825.3	28997492.37	30309363.38	23704350.15	20703947.58	25765136.38	57981967.09	41671584.25	47838722.72	47259995.83	38846149.26	38275517.82
Glycerylmonooleate	128285355.5	124790241.9	127208240.9	132173092.6	134697552.1	128703797.1	10751860.1	12422499.55	12568881.71	13419597.74	12034472.62	12375452.62
PC(22:1(13Z)/16:1(9Z))	91338388.1	97371041.33	96846203.18	95797085.85	95385040.57	64641648.88	54835758.7	60834824.11	58975610.54	82075436.7	48444038.73	50152856.03
Eremopetasitenin B2	16692520.39	21069211.96	17911221.41	19371122.64	20768999.33	18305928.13	18617186.84	18645748.59	21094693.88	19535274.78	21844782.43	19080896.48
(S)-9-Hydroxy-10-undecenoic acid	6366409.306	8086472.079	8752822.26	8585450.523	8658484.302	10109071.85	6197636.055	7842485.392	8216817.904	9105580.843	9222029.262	10007504.93
3-(3-Amino-3-carboxypropyl)uridine	13377048.85	13847048.21	13232479.16	16074834.04	14409911.38	15416062.63	5838368.144	6926184.269	6445973.778	7117096.723	6553240.22	6720752.467
4-Hydroxy-6-nonadecanone	59273986.32	48653154.66	48588650.72	58739792.35	62310341.1	57917017.32	88478110.18	102504644.2	119118012.9	134071257.1	123931616.7	115089150
LysoPC(16:1(9Z)/0:0)	266546010.4	224028371.8	247113587.7	243973027.3	244311291.8	263566946.8	134500753.8	160107399.7	157512768.3	152547774.8	162303612.1	158439492.9
5-(10-Nonadecenyl)-1,3-benzenediol	67635929.96	62811804.53	70192633.12	59703133.62	60473346.91	60743251.61	115287024.9	130803064.9	129778480.4	136559937.4	134284336.2	130072910.2
7Z,10Z-Hexadecadienoic acid	9351264.351	11359707.59	10385382.83	10426012	10108428.06	10586975.3	6299297.69	8564066.286	7381450.802	13687422.88	8477198.06	9358150.295
Phenylbutyrylglutamine	2750790.39	2376199.849	2154957.491	3122225.526	2541547.458	2016870.013	10755987.96	11726532.72	11917062.51	14443581.99	14635330.75	11460884.9
Threonylthreonine	23080505.03	21915244.79	28961844.43	25622256.19	25897383.35	24309131.23	26623970.83	32889614.41	35154825.4	34874704.13	35045889.64	30743457.63
2-Butyl-3-phenyl-2-propen-1-al	131095453.7	158999207	156692883.5	132682022.5	169657787.9	129986185.6	59788388.43	63706691.45	66280901.05	67028189.46	65747403.37	69212430.3
3-Oxotetradecanoic acid	465455.235	341700.2022	633875.5123	204186.8068	189517.2942	456312.8493	877345.6403	205864.9819	638897.4053	667785.0837	284668.583	463095.9743
Isofebrifugine	19222273.88	18051705.85	19397533.98	19388848.04	20597161.44	19378582.44	9002919.338	9494538.939	10409373.19	10483723.18	9706750.947	10634992.44
MG(i-18:0/0:0/0:0)	60982004.09	51128538.94	50571422.31	64022616.93	69650335.27	61022424.31	69870326.58	89292617.08	111790892.9	119583748	108112782.4	105507716.3
Hydroxyprolyl-Glutamate	15995979.64	17884466.36	20198077.11	17311141.53	19009955.16	16280272.17	6525841.968	7375216.801	4852686.84	5854004.302	5613449.884	6487744.272
N-(1-Deoxy-1-fructosyl)valine	84386850.42	88087525.5	83796797.85	90067170.67	87873746.83	82489462.3	21572326.48	25389952.2	25704853.76	25247512.11	28446513.32	24225544.24
Ethyl isopropyl disulfide	80556724.33	75872525.94	75110386.88	95480665.47	91196359.75	71400328.85	24832427.32	26585059.74	40761667.23	28135952.63	29282965.99	29760432.32
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose	200736294.1	187661331	240038889.9	273406267.6	200307158.8	196193661.3	68342107.01	71063733.47	75918396.06	76485351.91	77158680.54	76204012.61
Cysteinyl-Glutamate	3192492.186	3288143.517	3162211.852	3596656.398	3544679.869	2612314.909	2972920.863	2709501.731	3640585.56	3718563.279	3623245.103	4707178.401
(2R)-2-(2-Hydroxyhydrazinyl)-3-sulfanylidenepropanoic acid	5658155.951	6021230.115	7352465.672	6833797.538	8592773.431	7815420.339	6723057.551	6296260.718	7513040.496	6313241.965	7404987.181	7986617.743
S-aminomethyldihydrolipoamide	151763926.5	103389449.5	94563561.43	103532029.7	100808176.9	319360194.9	121015596.1	129222054.9	145250059.5	139076033.5	139729522	141181072.7
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate	1183876.531	1573300.562	1066429.893	1153950.349	1833679.823	1759443.924	1110166.215	1302858.751	1677378.78	2316420.678	1400471.326	964032.178
gamma-Glutamylcysteinylserine	15066649.59	15685390.58	14546068.96	17147721.8	12144781.96	16413970.52	24191309.97	26219671.13	26389637.16	25421930.52	26802174	27168994.88
N(5)-[1(S)-1-carboxyethyl]-L-ornithine	229953467.7	216574861.3	225100104.8	231832665.5	217345215.8	216400114.5	176976915.3	181495865.3	204820290.9	211287212.7	211733761.3	188627458.6
DAH-3-Keto-4-en	4660427.148	3600984.769	4370200.18	3933698.339	5084247.089	4977263.389	5050593.989	4748750.787	5665047.652	5086467.28	5205643.373	4976573.144
8-(2-hydroxy-3-methoxy-3-methylbutyl)-7-methoxychromen-2-one	40596556.51	39477199.86	40531137.02	40063639.24	43172739.6	38819915.98	57829890.48	59794706.94	63086380.69	61007401.93	62545369.63	61717874.65
(Z)-5,8,11-trihydroxyoctadec-9-enoic acid	1154152498	1105096514	1087866317	1162852185	1285637208	979638267.1	421260577.9	446170372.2	431974577.6	482585924.9	471924978.1	496418622
Lagochilin	318481050.3	296234851.7	319319121.1	360949263.8	347227092	316928425.3	503005798.9	528653853.8	621657365.7	544730330.3	549209324.9	615011687.9
Xanthopterin	3878537.68	3818876.129	3445137.132	3727527.725	4999603.644	4061863.232	4636058.649	5118711.702	5482205.556	4841475.211	4453620.344	4960206.742
Euparin	5954421.295	5482033.795	5287853.602	4739564.413	5646930.239	4437833.313	7660379.513	6420073.957	8466106.837	6044633.039	6117816.919	6668452.562
STROBILACTONE A	46599886.77	47530567.62	46854286.65	48205375.04	49505109.75	43918748.94	38232821.01	41279474.72	43623758.22	42253063.17	54874159.72	41962968.38
(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide	10487154.82	9507974.947	10244343.87	9771548.673	8711321.416	8547608.638	30881796.77	25323856.51	22609749.61	21001537.49	22572534.18	20969083.29
Juglone	9375054.002	10034413.12	10285231.02	8988706.586	7705486.778	8992541.423	11617774.67	11179012.25	11367454.17	12363330.51	12251102.03	13820503.67
3,7-Epoxycaryophyllan-6-Ol	37333165.48	37835034.1	44585262.87	42615056.38	51403949.5	80879063.65	43541180.2	44509109.48	54875143.44	49010990.22	49988175.49	54476195.61
N-lauroylethanolamine	9084665.392	7667492.563	7672827.657	9657490.366	9124263.965	9422969.076	6656699.357	7102095.77	8363084.089	8301508.301	8644228.244	8093663.956
Guanine	424461023.3	480651197.8	474887209	421510586.4	449586200.1	434384791.3	259556459.5	280517110.7	296275952.4	274280579.6	312101589.2	281416532.4
Tris(1-chloro-2-propyl)phosphate	22582019.3	20832427.44	21065189.39	24246835.7	22515486.07	22080723.93	5321110.136	5370406.279	5080190.11	5697564.437	5953439.562	5332768.059
Tri-isobutyl phosphate	962613.546	458398.8842	5842408.728	14504585.17	15597589.39	17550329.82	356679.0167	2626365.752	7044997.346	12624230.85	13163160.82	13976365.9
Rauwolscine	15177206.69	15648596.67	14183235.38	16682393.01	16825774.65	14776309.88	1723947.041	2005429.544	1907321.45	1385251.9	1026041.821	1954018.576
N-Fructosyl isoleucine	272139853.9	151960688.8	242144790.2	256086818.6	265573387.4	241649411.8	45538089.12	45121510.01	48143203.08	53165809.62	53631195.7	50692377.7
O-Acetyl-L-serine	1254840062	1263337558	1682706939	1307965738	1415096474	1731893393	1672211676	1716037802	1849965765	1806387339	1997555590	1878145381
7-Acetyllycopsamine	81697350.04	82022690.07	81924995.29	82967510.82	83930043.21	80609087.59	58853901.3	61877777.04	64469985.23	63847017.67	67352097.61	64597736.4
Cytisin	91663370.85	89915106.84	86020669.59	84904418.57	91984483.23	80190003.65	138152899.9	134009458.8	141960916.3	129323982.6	121105326.6	108445968.5
Coniferaldehyde	35468970.44	33015814.31	28236956.6	30481627.88	34152056.82	22685679.88	40284917.61	40205652.75	43238332.58	39095925.24	40211162.33	39041111.47
RAFFINOSE	561310721.6	501600636.3	663647109.8	620280793	523736480.4	533237287.6	544534801.5	672486769.7	702924978.7	612425642.1	747963140.4	744410948.9
SUCCINIC ACID	11258825.62	3697346.497	9147071.28	6781303.519	8092870.441	9966817.725	11152063.04	15943910.83	14049966.39	13309565.48	10593126.98	9350446.005
1,3-DIMETHYLURIC ACID	299196.3497	1314767.062	3012956.107	2652752.392	3355628.007	2167101.955	723770.3772	3917817.086	2770285.136	6257281.937	14152820.32	4710817.63
N,N-Dimethyl-lysine	22329656.69	23167954.63	23077131.29	23716428.65	23729490.94	23408745.11	9586411.176	10811942.85	11427832.71	12572679.1	11079228.53	10689828.13
Homarine	332150504.8	312512218.8	310609300.2	345360209	344178111.4	308019601.7	434292289.4	443707652.3	470021134.6	479177363.6	482355330.8	485398607.8
Betonicine	77036855.4	72086141.31	70874978.11	77805341.24	73509457.77	68208993.16	67458902.1	64771386.16	71706921.5	79002564.81	80577324.15	65899832.47
Valeryl-carnitine	14430963.89	14157921.54	12993614.57	15710929.15	14951465.94	13278543.15	11028255.34	10868862.16	9617688.001	9670913.501	11353029.88	11537244.18
Guanidinobutyric acid methyl ester	65111703.52	58639737.03	67625920.37	67159194.94	70686420.15	65624018.86	66531428.07	42069077.18	42650654.66	76744443.31	48052100.82	53058881.46
Myristamine Oxide	16507556.76	13914675.31	14217469.91	11798656.88	11973892.85	13429905.52	25412890.22	23850398.96	27476394.78	27361330.04	26965330.27	26887241.74
Norvaline betaine	2816384057	2788804392	2849097330	3073804314	3115159635	2815962043	1658574112	1814066664	1866066576	1779200932	1985145086	1788115261
Aldoxycarb	946693.7087	1487434.526	1915471.159	1237354.183	1480952.046	1837684.364	4633060.097	5356302.371	5165004.041	5457977.864	5219052.692	5552160.088
Phenobarbital	5618247.782	6370212.566	5287927.532	6228330.509	6402544.09	5163886.176	3759555.624	4126462.964	3579014.211	2934791.784	3461357.049	3960741.991
Pentaethylene glycol	7777377.64	7095414.219	8200828.569	8341937.964	8569126.349	7937437.6	8118602.581	8621508.745	10403712.26	10092102.83	10410806.26	10641016.89
1-Amino-2-methylanthraquinone	51186841.44	45874541	49245736.13	50241257.02	49458174.28	55149071.15	40946515.16	38521211.24	45045976.47	47920620.28	43994927.65	44450457.58
N-[3-(Dimethylamino)propyl]dodecanamide	5242687.01	4119121.733	4621424.595	5446243.201	5572265.427	5152382.59	8225905.386	10553521.01	10687949.58	10656011.69	11124635.2	10209279.22
Tris(2-hydroxyethyl) isocyanurate	11174476.12	11728663.74	10924773.13	11823973.52	11783253.65	10841845.22	11678494.25	12292840.76	12297660.33	12744391.52	13217427.16	13282880.98
3-(Octyloxy)propan-1-amine	969351635.5	896381525	893462788.8	949361878.3	989489902.6	925638821.3	9491721.311	9241579.598	9867074.738	9651913.248	10066706.01	10617802.55
Acetyl tributyl citrate	17399401.42	16498886.94	16811249.02	17466162.28	17565011.65	16857979.77	44360042.54	49641211.96	47239906.19	51797320.95	49936205.81	49996773.85
Benzo(f)quinoline	1338860.612	1007470.909	756055.9218	1154195.214	864136.9793	1461660.842	2683693.568	2267297.286	3100469.051	1734593.649	2903953.819	2293140.356
CP-863187	6668016.336	4782187.4	4501988.948	3995197.713	6922757.006	6147573.691	5210461.127	6371145.344	4295110.62	6218011.637	4065577.437	6648322.824
1-Dodecyl-2-pyrrolidinone	11265534.92	10475460.1	8745445.837	9577676.96	10923759.68	9187810.8	10600298.42	12407962	10768293.47	10715865.28	14454806.52	12368679.93
N-butylbenzenesulphonamide	19198627.89	18420280.41	18605141.89	19869701.92	21828481.76	19025408.95	18467918.48	19932289.65	23910897.11	23018000.71	21602786.76	22244943.73
Dioctyl Phthalate	69301388.28	72773981.42	75465454.16	76735439.16	75855248.19	73751938.39	67135560.71	79725970.32	80689608.34	86655189.01	92795384.2	80660174.28
4-Hydroxy-6-methyl-2-pyrone	633185511.7	1023863930	1026163506	1017291712	1088146862	993864075.6	1406642919	1394561119	1426321892	1354205037	1266926434	1249575469
3,4-Dihydroxymandelic acid	7997121.632	5260453.824	8520307.089	7422129.9	8012274.072	14937337.09	8150090.187	10152694.14	9939186.156	8991159.721	6237151.995	9474579.662
1,4-Cyclohexanedicarboxylic acid	719881.3569	889195.3031	358520.292	1185465.695	402840.0534	1016869.229	390884.2424	1155631.206	624934.7378	1187297.799	1222710.776	1588367.047
Norclozapine	47663377.97	46789678.46	46046024.29	49305925.81	50867027.01	47331463.4	12365938.24	13803388.65	14048572.57	14158072.34	13661491.7	14399517.46
Melamine	3853524.513	9702841.288	31090015.56	45973498.56	45733038.89	43420754.85	2237534.86	23513546.67	44906236.31	44688407.12	46195131.22	42662867.59
Methamphetamine	39285415.25	39319933.76	36082737.22	39449996.96	46717306.9	49349742.72	41210975.52	41450754.74	43104677.03	53290278.96	46260544.27	44614325.97
1-(3-Chlorophenyl)piperazine	1687429.438	1979972.802	2428198.509	2749504.166	4640148.156	4967284.025	693256.0088	1707098.975	5903150.23	10773032.74	13020506.78	10445714.66
Amfenac	4562992.457	4872386.878	3964512.11	4013444.282	4141300.82	3491660.606	2908479.279	3105543.926	2862348.024	3292075.299	2942843.325	2884828.484
Andrachcinidine	48894727.11	45377096.87	48054526.57	50136535.46	51142759.92	46510275.23	43492311.33	45152616.28	46839218.84	49952913.41	46174078.99	48368876.63
Leucine methyl ester	187199517.1	176582809.4	177031348.7	182051706.7	183467173.9	177744101.2	84527330.25	90215498.1	97254136.06	92137757.13	129499062.3	96640957.23
Arginine propyl ester	11345090.21	10611575.91	11822978.37	11294466.21	11765432.55	10817091.5	7142840.547	8079584.521	8366545.852	8102685.684	9376895.757	8726525.259
Roccanin	7413128.622	7987043.792	8055687.251	8545647.781	7137011.353	7872781.292	7451932.175	9295743.962	9140891.661	9325558.046	7909782.914	9115434.827
Portentol	297793013.6	294157559.9	281733980.6	296858658.4	315430316.6	286395884	276329337.7	286729770.4	312359161.5	325874596.9	314808404	316727696.7
Palmitoleoyl Ethanolamide	3542268478	3177421299	3053153738	3258392255	3416768710	3102609354	3072298176	2659785225	2566776621	2720285416	2694995002	3465866058
13-OxoODE	2567287299	2522243362	2489330471	2668578776	2731115336	2558146316	1694870918	1766125354	1838880360	1892216252	1903690241	1953888245
Loliolide	197540269.8	211603287.1	194925901.4	200996381.5	208546082.8	198333846.8	267879133.1	281274124.1	296378122.6	296456295.8	299727704.4	299188979.4
C17-Sphinganine	3721230858	3450947534	3406900392	3520044005	3580637716	3327722769	3261852312	3354654656	1970241478	3469672573	3456323507	3451236286
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	556589414	536896853.8	538620900.4	577402957.9	608893450.6	548264713.9	291263891.2	349068114.4	351075254.5	360511093.9	330651622.4	344401480.6
Gliocladic acid_130132	130871757.4	129343949.8	201584467.3	224004576.8	133281324.8	127658001.3	136454758.8	144889684.7	251568371.4	249822067.4	254399946.9	158519300.6
Altrenogest	301846885.9	278765373.3	284978400.7	297253393.1	309958712.3	300858900.4	225916563.2	308326088.2	331049522.8	335490551.3	301318695	331874170.5
Bindarit	1181946.638	702867.5227	697234.8147	836259.6525	679927.5009	950139.7862	569697.8512	1029986.667	852635.3159	671022.1483	559783.39	834550.1684
Bexarotene	24469632.02	27680917.61	26016736.46	27513035.35	23624257.75	24211256.64	9574812.474	11864667.1	8181644.97	8002422.403	8672134.159	10738577.51
Zolmitriptan	4777391.943	4242386.782	4441506.36	4753418.533	4423985.983	4082360.818	308747.885	385298.0882	424850.2195	192993.865	470489.4965	429555.4021
Prilocaine	8471123.694	8208288.166	9148225.118	8792486.506	10038871.63	8744019.848	9135075.136	9343998.931	9633734.803	11554066.81	9024030.661	10309057.09
Westcort	14352311.27	14845931.52	14821174.25	16516718.64	15518899.09	14688991.29	419657.6692	387983.788	1167654.763	465878.5933	827288.7756	411321.4435
Denticulatin B	45678328.53	49006595.92	49693535.34	53592362.14	57829495.2	54172991.11	29242388.41	31968809.11	32914848.35	40466674.58	34738883.81	33324720.76
Acacetin	7371199.876	4850081.743	6100038.754	5723953.622	5226938.057	5014884.764	8881259.062	13168231.02	11088170.3	12763412.44	9000079.53	8630215.78
Hydrocinchonine	46649638.01	44261101.54	42638220.46	45495459.62	47221406.52	43407677.5	237247.5378	82179.67646	351485.2172	97763.55993	101966.6643	4421956.665
Aspidocarpine	100644127.7	60742540.89	89174891.17	66394780.6	102427248	93402038.01	38852680.45	40675047.39	3003257.752	41581107.94	2975458.243	42968025.69
Tripropilamine	3426510.684	2995229.082	3084219.078	3528138.907	3553613.326	3375240.138	3807903.721	3647018.914	4329318.838	3908667.714	4242778.724	3747676.042
2-(4-Morpholinyl)benzothiazole	9268113.86	8848444.834	7714880.055	8057383.911	9049281.957	7387417.659	8559621.094	8986018.063	8954783.435	8683569.913	9340676.407	9887213.617
N,N-Dimethyldodecylamine	4511392.922	3976752.121	3346283.639	3824094.873	2998924.051	3368657.663	3145014.603	1395021.247	2135901.953	2989243.729	2077626.572	1534960.769
Acetaminophen	58568525.21	57954345.6	53628491.72	61430770.58	57872722.68	59253745.29	32532312.93	53819682.52	55819104.57	57612216.54	55080496.86	55649445.61
3-Aminoacetophenon	366671833.6	316167720.2	319105313.2	357825299.4	385864642.6	345979347.7	314036014.8	330170532.7	321393334	355310740.5	355248260.5	385215199.8
Exemestane	1368204.291	2436627.574	1987653.578	1175303.517	1235530.873	2756095.736	2135197.262	1854060.978	3048864.049	3124986.055	1695059.765	2397126.472
Praziquantel	4077588.611	3989943.007	4243255.897	5247848.258	4909070.011	3350352.011	4009267.739	4079952.52	4485076.841	4433654.686	4581549.7	4294615.876
Irbesartan	7920002.057	9012082.767	6926268.109	10493811.7	14271658.6	13413842.41	6742526.173	8599864.211	11430735.71	10918362.57	11401431	10331039.64
Chloridazon-desphenyl	168176.917	617324.293	179463.9631	71041.86613	485370.6571	510945.2107	124241.4943	243233.6341	733858.2298	177684.4283	647588.3422	317709.6855
Salbutamol	2261045.448	2074803.835	1843796.084	1437904.664	2179410.41	1520975.784	1451135.02	1561889.954	1890353.817	2230522.409	2431461.951	2618730.431
Progesterone	11242060.59	9862568.767	9438876.28	10572721.45	12885761.66	8318936.257	10718375.68	11919028.36	12185838.48	14333920.86	13097209.45	12300181.4
Ofloxacin	10494027.48	8330888.773	14001343.41	14398149.38	8491890.936	11398094.17	5643231.354	7751518.409	8390375.48	6976141.998	8984410.339	8242760.203
Adenine	352321219.1	363317504	356540670.8	368206930	376274707.1	363520808.9	535975372.3	575339002.2	611653972.6	611548898.9	657002298.5	606120234.6
L-saccharopine	12186148.58	12894493.27	12333656.22	10916629.77	15058818.69	11277444.85	16925914.99	17705757.69	16631609.77	18410222.68	19321769.82	19203318.55
2-Oleoyl-sn-glycero-3-phosphocholine	3245210443	3097766026	3051143647	3407186419	3672179104	4347025653	2699467407	2946642990	3187752659	3096931558	3052186458	3105142569
2-linoleoyllysophosphatidylcholine	17501030012	20648354725	16933508526	21732341839	22334318780	17668384464	15186854671	14042633352	14613607545	15309602165	14999233892	18332299139
PE(18:1(9Z)/0:0)	97256687.07	88657253.34	90919484.9	104066586	105754962.1	103412870.2	80283415.57	85436622.11	94824715.58	93142850.43	88317233.48	91656311.41
LysoPE(18:2w6/0:0)	2167081860	2038981720	1804188105	2232013968	2379451066	2236877027	1601661546	1487488448	1602710969	1612375367	1578393454	1753762134
Flavine mononucleotide (FMN)	5331211.907	4855588.705	4914530.68	5667686.401	7408282.888	5369748.348	3485555.638	3875137.38	3515811.122	1390385.946	4946308.221	4562521.125
LysoPE(0:0/16:0)	467221515	446836746.9	426229829.6	459812099	562569577.4	498937543.8	305673077.5	316028899.5	368230022.4	356195882	383651062.3	376293721.9
4,4'-Diapophytofluene	25155951.71	23567618.69	26176790.18	25504941.26	28764435.05	26585182.28	21727001.53	27098441.71	27388083.69	26754148.18	26645457.08	30705353.23
Succinyladenosine	69573677.58	65288626.02	62030815.9	68728048.4	72204871	69334243.24	43236465.43	46335858.74	49944382.18	49476371.16	49621663.58	49983955.07
3beta-Acetoxy-8beta,15-dihydroxy-ent-labda-13E-ene	93158537.33	105467115.8	95009988.06	115774862.9	123868578.7	115852028.9	19354053.18	23258218.54	21939763.37	23989099.51	24643992.96	25074518.09
10-Deacetoxybarbilycopodin	164279789.3	238812148.7	112038145.7	117953544.1	127112522.7	237193848.5	97341011.42	76292580.53	92833706.11	99488088.25	110106227.8	85074766.74
Grevilloside B	96585731.13	116821132.4	118595303.9	96001360.55	121078256.5	111477787.9	52921550.2	73737151.7	76356528.31	82190273.4	85547596.44	76376911.67
2-Linoleoyl Glycerol	1034964724	1146662600	963161553.7	1211825644	1433204070	1185536388	243469263.1	273361119	259425395.7	301443707.8	361075991.6	302370946.2
Tetradecyl iodide	101530935.5	99125101.9	100288510.4	98939433.8	106335628.2	96787545.61	84245476.1	88539710.62	92255218.73	93535044.9	99737938.28	97355814.37
alpha-Linolenoyl Ethanolamide	87726048.87	83102233.32	84874938.19	67332191.76	75488806.66	66171287.27	21813447.96	28204921.56	23130284.2	28601396.12	19742394.14	24844050.85
Nicotianamine	7319269.166	7055207.831	7280553.719	6104638.891	6830197.317	5899792.925	7352234.313	8783889.67	9019921	7876572.017	8602476.852	8107528.233
9,10-EOT	99278178.71	99015962.84	90556962.31	95694458.94	103427013	95563015.39	58462623.93	62836880.36	69748227.13	64931562.46	72610727.38	67983733.26
12-OPDA	235403007.6	233191565.5	166763663.4	186424926.4	194421075.8	273974709.3	186287846.6	144297389.3	199043328.7	157333074.3	126975373.5	166154472.2
asc-DeltaC8	19698632.9	19486266.91	20674390.52	17545645.47	32416747.2	27748975.66	12651535.36	13962908	7530624.925	14753512.8	13873775.81	14018361.48
Stearidonic acid	350235064.5	331259973.7	334505284.9	347846533.7	362353477.9	343134464.8	162708172.2	169740763.5	180565722.1	189607568.1	179602930.9	188423916.6
Kaurane	552704754.5	573801409.4	574239241.4	447669206.3	480848104.5	465895575.3	988760421.3	799734655.4	871778101.4	811262450.3	768940143.7	787093597.9
(Z)-Octadec-12-ene-8,10-diynoic acid	219220709.1	121546385.8	206899395.8	117615789.5	140249648.9	118790241.5	83518309.78	87549951.95	89125171.58	91836262.6	135742642.7	88438937.99
H-Ile-Gln-OH	19969656.56	19063441.1	18642245.12	19967915.33	19863043.14	19517646.8	5372752.742	5509099.561	6581013.872	6702880.211	6613818.468	6947728.592
N-decanoyl-L-Homoserine lactone	24001807.44	24311451.41	22345019.77	24897489.09	21282823.33	23567850.37	15890445.34	16111821.17	16182562.08	18824440.27	17632477.24	17043877.23
Ile Ile	37335799.34	36755506.86	36298663.52	38338516.98	39105529.38	36811172.79	11948571.52	12825855.5	13090033.29	13739137.69	13310629.08	13359025.9
Pirbuterol	1262175486	2484205297	2462964848	1351669163	1298774627	2497028517	1120256724	1243351976	1348746847	1230920800	1446567663	1208531130
H-Thr-Leu-OH	29766284.02	26928193.09	27604978.41	31314785.25	28968485.14	29852544.75	9660722.762	11335575.03	11518520.76	11103176.01	11502531.89	11488307.38
(+)-Epilupinine N-oxide acetate ester	4914188.107	4741711.278	5321681.693	6189238.015	5561350.149	5407641.151	3231391.039	3249634.35	3942334.237	3600378.86	3357563.058	3719003.978
1,2,3-Trimethoxynaphthalene	127534469.6	123447247.5	125636637.8	130565511.2	136499521.7	124055570.2	21435508.44	28437705.99	32447144.19	15415669.7	32999672.28	31942829.79
Ecgonine methyl ester	59214709.94	65556773.54	60498196.85	61243435.26	62063891.93	51482499.28	40106093.33	37502007.83	42924248.33	43882692.18	47888249.73	39068600.25
(-)-Hydroxydihydrobovolide	11311836.12	11023476	11575839.59	10104513.86	10589168.29	11654981.99	13202012.23	14865766.18	16350949.29	16177365.48	17456276.2	16407939.61
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien	88303932.77	85903058.35	94906981.16	87732080.54	99944343.91	83967055.85	94887666.63	98598412.42	46291813.14	48365177.06	46741986.82	49212682.87
3,4-Dihydroxyphenylethyleneglycol	165211460.7	161964850.7	160628744.4	181961791.8	183759427.5	157304019.6	164459716.3	156076483.8	163475603.5	170115443.8	175228803.1	177301117.6
2,6,6-Trimethyl-2-cyclohexene-1,4-dione	51218700.79	55322530.88	49610803.49	91132796.22	46112252.11	47757866.5	35151705.26	40442616.84	47191137.47	49358903.96	49066933.83	52292519.57
Podorhizol beta-D-glucoside	13547164.11	12631667.75	17435356.54	12944778.93	20333816.25	11281716.07	8845591.613	6854032.835	8466631.595	8229267.051	9134151.54	8495927.817
Tachiogroside B	174968970.7	180371980.1	169077101.2	181010087.5	188365902.3	183675210.3	55521519.34	53283152.85	81676925.4	69949974.87	62837077.86	68044713.11
4,4'-Methylenebis(2,6-di-tert-butylphenol)	108765196.6	104654466.4	101412207.3	108632123.9	111128468.1	99567777.28	119521875.8	134718980.1	117492479.1	147323819.6	123923577.6	145394180.7
4,4-Difluoropregn-5-ene-3,20-dione	141989140.3	139869718.1	140988563.6	143695252.4	151374844.7	140102272	73987417.21	90898266.66	81146594.98	88067311.49	88460286.79	90328337.42
Broussonetine M1	6356295.935	7503775.606	10216060.94	9587480.512	4443705.172	6042053.434	1200085.865	1343836.314	1740024.066	1522804.001	1671448.388	1286940.951
Gly Arg Asp	18292131.94	19458149.24	20273903.08	20957855.96	23148862.93	21669740.2	16814335.04	16897591.25	17889395.85	18316158.55	17619624.66	18009607.7
alpha-Hydrojuglone-4-glucoside	181794879.7	176809898.7	175434700.2	119097520.5	188563942	179248562.4	75989822.71	80509506.62	84057694.31	87240515.46	90035663.72	89064399.84
5'-O-beta-D-Glucosylpyridoxine	422311001.4	421203018.3	427783111.1	447396924.8	473671776.1	417478751.7	187750259	215080767.1	236788428.8	212486077.3	234595724.7	247023256.9
Vitexdoin C	99463983.45	93501724.73	98279647.71	98498493.92	102971582	95577296.4	55847865.18	34886555.37	38722208.82	38754252.54	37508871.74	69693677.09
Linoleamide MEA	752866074.5	731718446.6	712204824.2	805394541.1	851423720.1	814023361.5	337130064.7	333612408.1	371850160.4	372644091.7	370822801.7	374203054.9
N-Cyclohexanecarbonyltetradecylamine	7885783.762	12800247.39	11706599.99	7425603.849	7253047.714	8796661.066	27147715.94	22771534.24	16767086.7	18613926.04	16260394.17	16807900.82
9-Hydroxygeranyllinalol	390084679.9	363120247.4	363401431.4	385433883.2	387945146.4	364720882.2	232671647.4	237398562.5	265671846.3	264485662	264911349.5	266871975.5
Arachidonyl alcohol	72586756.65	67641815.79	65071778.86	73667859.5	76431212.47	68680187.9	37205676.8	40883548.38	41556912.73	43951615.59	44650156.1	41860726.89
9-Geranyl-alpha-terpineol	160168622.6	153070658.7	150722785.9	158120068.7	158595684.6	151916627	74242128.02	75515414.83	82092140.21	80683034.2	83046180.87	84548501.97
Tuberatolide A	195665587.3	193326258.5	235906429.4	206712381.1	208732313.3	198282726.3	238962835.8	152542681	158977117.2	163952460.2	164887244.2	246716648.8
Dianthoside	215909994.4	185313180	202484329	210561477.3	199020992.9	254653166.4	181044547.7	187456156.1	215142965.6	212846956.2	219228703.5	204572485.2
Cinmethylin	76155214.94	70986445.45	66922406.99	39521097.22	109170416.6	76386556.79	50385141.37	53125046.32	53347957.89	56498360.39	54800530.15	57555476.21
beta-Springene	31746756.29	31741596.01	30717005.76	31950776.21	31533619.32	30699872.54	15360120.87	17228613.32	18510024.59	15548562.8	17900191.71	14789720.82
3alpha-Hydroxyoreadone	5188133.057	4631845.678	6950067.642	5714563.122	6186506.944	4813311.346	4373859.569	3354119.392	3687955.561	3635626.898	3367666.887	3866399.539
cis-Hexadec-11-en-7,9-diynoic acid	12175182.89	10734800.02	9201897.084	9073397.924	10953724.73	8497171.737	14448538.14	13360448.63	13447247.77	13256890.15	11670308.66	8263689.649
Callicarpenal	173675141.5	158251552.6	153755336.2	167281551.2	169755542.8	171417098.5	154756612.3	168197856.2	173171483.8	169941377.4	170260165.2	170345262.8
Dehydrooreadone	15063812.42	15506992.74	10743199.58	15945866.06	14641503.51	16894027.6	15733726.09	17365425.01	15974683.36	17079152.79	15976640.16	19541282.52
(R)-1-Methyl-4-(1-methyl-5-hexenyl)-benzene	285387717.8	282074861.2	267454015.7	277641151.3	279680581.1	262259101.6	297779880.1	288464207.9	311868022	300369322.3	281729143.8	297363265.8
1-heptadecanoyl-sn-glycero-3-phosphocholine	109311112.5	99338540.45	84975271.85	85453564.78	79748893.34	77581740.53	69892224.49	68340980.65	77334224.46	77540984.96	75777222.58	69861053.06
Larreagenin A	21041574.69	23206985.8	18277982.37	25627405.1	27142481.18	27870151.89	27097340.87	28314713.58	24503074.37	27818621.69	27096065.54	25548332.2
Sphaeranthanolide	77233244.57	82694208.87	81441274.32	84279583.82	84143101.97	80994778.85	50983990.64	51322048.22	55538945.44	58083629.76	63312468.06	63461351.13
Comazaphilone C	512566538.4	502208482.4	499055408.2	526395759.5	535856688	497517429.9	182489684.4	195954589.7	123179876	201246782.2	207886291.4	211256157.1
Tashironin	3344484265	3213227748	3294239484	3412931658	3492372773	3301855287	2786524552	3052482241	3209342148	3239202447	3321595733	3321551241
Cycloshermilamine D	124000504.6	121215638.9	119539679.4	122856572.1	127424627.3	121101539.9	226275340.1	238379539.1	241896466.3	255880296.4	247622438.4	263431256.6
Asn Thr His	34241565.14	33366744.34	57700309.1	34605168.25	37333399.91	54434274.16	15480948.21	16326871.35	18701938.92	18603632.23	16583715.54	18375132.69
2-amino-1,3,4,5-icosanetetrol	406772614.7	390238535.2	375670874.8	403534286.7	420550914.1	382871948.9	438366398.8	451918701.8	480551763	486457107.5	474281763.9	487095059.2
Aggreceride C	5351328.257	4010396.101	4911016.046	4589358.747	5909599.133	4829694.65	6056022.435	8191704.001	7919252.678	7872905.147	7546379.364	7830407.097
Flustraminol A	25266918.36	25831511.44	20830653.88	38791700.21	22061770.12	23636809.72	15147852.72	18214039.14	21987870.38	30001122.56	27627142.35	23928852.29
icosasphinganine	152712208.7	140716639.4	137693138.5	147809587.7	150469897.3	141565746.6	243684837	252959516.1	258893434.4	250177348.1	245367150.6	245059457.2
Trixagotriol	143185267.8	138622520.5	134187829.2	139616386.3	144760507.8	134899574.7	133446666.1	132518855.2	141844399.4	144193591.4	139929368.1	146961023
12S-HETrE	242736154.5	233295675.9	221213505.8	229296189.7	257439510.8	238925605.6	168105471.6	400528683.4	188547860.7	422489383	422925393.1	427622186.3
Brachystemidine B	7388124.388	8451380.202	7622914.651	9279543.769	8965317.152	8106355.198	7545058.172	7426891.284	6343503.541	7653872.712	7750467.865	8884163.342
MF-EA 705alpha	105692451	103496399	99841488.84	106831097	106036048.7	104284678.6	114262854.4	117588483	119297852.7	121200913	123988632.3	121120382.7
p-Coumaroylagmatine	43384460.51	39703989.6	41091966.08	42889592.5	44998151.17	39021991.38	266687534	282409830	283009704.5	301512639.1	294779057.2	300315855.5
Axerophthene	68428320.87	62227273.64	63772277.86	65848676.18	66278897.45	64556844.36	17382614.69	40194956.01	19321127.42	44795158.75	46708592.58	46169474.86
Dibutyl adipate	11121147.69	11073422.98	10689820.87	12945336.59	11809794.61	10839808.45	10856876.11	10292019.07	12804317.97	11759180.66	11354056.89	11999300.06
N-Methyldioctylamine	7579714.681	5761890.006	4844794.307	4988351.691	3371307.082	3990437.242	27704811.6	27846962.19	25805887.94	27316447.16	25166023.41	25040223.39
Heptadecatrienal	18167829.13	15497146.35	17034275.11	17099562.57	17655528.36	17868859.23	7351829.761	8014172.696	7945184.532	8402090.901	7361560.8	7268041.321
Microhelenin E	667425196.4	650226946.5	632876487.1	677742133	687628100.3	645960789.6	111085639.2	64987895.72	68808801.93	124280805.6	68909474.5	68380839.92
Aplotaxene	11903701.83	14017177.6	12129895.04	10884370.52	6327751.783	9520822.042	24929992.41	16053134.42	21102570.53	15085014.78	17011423.66	17939106.73
Visnagin	54617303.5	53544260.77	53763138.26	56207604.86	56082570.95	53499989.28	64075550.25	66635530.91	70483721.04	73378430.37	77915188.61	75854802.41
n-Pentadecylamine	21466467.18	20872277.37	20152997.4	22621580.34	20469363.29	21431383.35	29123735.63	28236416.73	30263921.11	29598126.59	30282018.63	29979697.48
Adalinine	39265604.03	38044549.1	33870975.99	36512438.99	42216362.59	37138883.77	17293280.47	19318022.86	21687521.19	20251289.14	21868470.02	21362904.02
9,10-Dihydrophenanthrene	1550581.047	1329212.118	1402317.815	1480324.852	1525835.423	1370048.581	1244951.45	1366591.88	1527489.414	1522037.045	1463282.054	1568619.993
3,7-Dimethylguanine	18922432.16	17872415.4	18408687.95	21161045.15	21322111.61	19977767.67	10332896.09	10872774.14	10376794.84	8400997.473	10922163.67	12393308.46
(E)-Methyl-4-hydroxycinnamate	24686080.38	28070033.65	26498554.58	25249774.99	27721545.02	24614310.83	29977048.19	29401226.93	32218559.91	31888684.57	35501087.59	32057210.93
Isoboonein	4357080.361	3568321.242	4201901.668	5439846.797	5061829.656	4501065.579	4892542.799	6473622.17	8942693.805	5340623.192	6526964.454	6411114.611
Jasmone	115542137.8	118762685.5	123743003.8	129090619.9	121187367.7	111549546.9	126666230	126594908.4	137175385.1	144105130.8	128219748.3	134962417.8
4-Isopropyl-2-methylphenol	47037007.81	43183140.41	42842705.17	49138611.16	50086962.77	43328895.74	40142328.11	40929152.81	42713298.33	46000311.88	45974634.18	41184225.23
7-Hydroxy-1(3H)-isobenzofuranone	8350697.822	6732721.2	8417224.006	8483481.252	8860970.624	11493154.9	8226802.067	9592777.955	9372431.986	8794774.102	7988549.181	9124356.167
2E,4Z-Octadienal	163116155.9	162525579.2	174740229	173134488.9	169079293.7	158768111.1	183421982.1	192453138.4	199975376.6	186456452.1	191828192.6	184279225
Santene	154326637.3	158645610.6	149937344.5	150691833.7	162091265.6	157030013	156959149.2	165130823.6	171032343.8	169660901.1	156263371.9	173857713.6
Benzoyl cyanide	36007976.1	34080817.01	34718675.74	37959671.2	36127604.67	36004911.85	21651224.06	22364414.39	22388020.65	25374226.34	23114354.98	24594706.52
3-Methyladenine	35672283.68	29593124.81	31913759.48	35240263.65	33334688.2	28682422.81	20449500.58	20211854.47	21907772.39	20287288.94	25511060.89	19908512.68
4-Deoxypyridoxine	23395235.74	15033265.71	21248818.34	18673770.35	23114362.26	21938023.14	21792574.43	27298138.75	26819387.32	24987354.61	22083388.43	22574258.81
N-Methylethanolamine phosphate	1182799469	1223498243	1233024403	1231122613	1213068843	1170259140	939697799.6	947112506.1	957685153.2	986700870.4	930559269.9	942816717.5
1,8-Dihydroxy-3-methylnaphthalene	9250690.288	10047261.93	10925605.92	10727929.64	9918147.089	7541712.149	10068870.12	10172489.18	10930615.89	11563900.38	9139941.464	10063086.56
Isoferulaldehyde	214172699.2	200812744.7	203664680.4	209103945.5	203784097.7	199061831.6	124513986.5	133505697.1	135266815.6	138131244.8	137589137.5	139843858
Oospolactone	119556948.4	98486530.25	98251701.23	116677039.1	114394034.7	94136378.26	29387992.7	26233649.9	33465027.32	29960251.48	27686860.99	24838010.41
Kinabalurine G	10060171.7	9629803.624	9769782.353	10134334.27	8962438.659	8764375.639	11662493.92	12510180.6	12784799.51	11759726.29	12844297.23	12879321.48
2,3-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanone	39988559.08	41330662.96	44069820.9	46284024.06	39796485.8	28046826.06	38979051.74	41653760.46	44717540.73	45259025.23	44238502.28	46230108.14
H-Leu-Asn-OH	19749020.56	18519762.82	17044715.95	19767832.49	18825555.01	18538209.33	9108364.95	9511603.904	9685204.019	10317616.82	10593863.61	9793391.826
(-)-Solenopsin A	4207362.701	4221149.086	3492505.232	2513988.012	2794714.25	2932838.675	12245912.09	13016418	11815994.02	12383677.1	10709585.83	11096581.75
L-phenylalanyl-L-proline	101942593.1	99023458.69	100585989	102171017.9	108474569.1	96968868.42	58324898.05	83477908.45	64765060.87	62847060.5	64118876.95	66093930.74
(-)-Pyridoxatin	689648.7017	1197978.317	907247.3493	802499.5318	1211745.952	996722.6617	1419102.708	1215380.579	1000540.648	946973.5977	1743817.546	1395877.162
Hedaol B	456024719.5	438159613.4	437217582.9	461095494.1	460984776.5	186922559.3	109718419.9	117642502.4	123163532.4	124716073	129094443	126009468.9
Crepenynic acid	206069837.1	202458434.6	184700703.8	205522345	210291945	195961932	58940442.56	62068957.72	70817403.37	69506833.27	66372435.42	68856567.76
9-O-Methylneodunol	13260679.33	11975960.28	11655104.67	13731678.6	11132053.64	12008464.07	12672045.11	12280211.9	13269166.68	13550054.21	12929266.38	14345895.94
Tuliposide B	1157120.385	419279.7048	942669.4514	407735.4685	1103383.46	894803.916	1593124.547	1911419.167	1614869.947	1131926.085	1663623.146	1516883.994
Strobochrysin-dimethylether	15192051.47	14444061.6	7366632.966	15829644.41	15113998.33	12875560.45	8749227.178	7579038.61	4946567.221	6659488.024	8896757.807	10017912.31
[R-(E,E)]-13,14-Dihydroxy-6,10,14-trimethyl-5,9-pentadecadien-2-one	90466424.58	89260543.49	88861997.87	94704779.88	92207814.96	87969481.14	58899844.95	61463820.96	64067405.97	64384202.64	80458207.44	70718808.83
8Z,11Z,14Z,17Z-eicosatetraenoic acid	216114933	207775131.9	210346635.2	222199749.9	230604260	208726417.5	255331349.7	223053248.9	253359014.8	232263150.8	235554130.1	239575149.8
Octadeca-9-ene-1,18-dioic-acid	17248584.33	19268286.86	19182921.15	18518101.37	22891251.98	19068244.71	7939342.925	7342752.827	6216646.824	7713109.042	8875406.356	6439191.49
Pacificanone A	167117594.7	160700301.6	155565350.5	162243868.4	163203826.1	215829117.4	139874081.4	130487793.3	154322157.5	147032168.9	147383513	133730863.8
Nordercitin	965037794.8	942372173.4	1194725642	1144777601	1185139527	1097044712	650157373.6	686189185	817790278.7	731581146.7	738784847.3	744978437.5
His Ala Gln	18633507.31	15948525.61	13314744.42	15741196.05	15615330.79	14349319.32	13999862.2	11709717.56	14165079.05	13685655.57	11525575.71	14035361.42
Cnidioside A	920551782.5	914104639.1	659725651.3	940196527.9	713333962.7	899299778.2	375587424.7	317319142.4	325561532.2	414070836.1	330687262.4	423268771.7
3,5,7,4'-Tetrahydroxy-3'-methoxy-8-prenylflavanone	141734774.3	140553215.9	110303299.9	147254705.8	117690497.5	109005503.1	56547976.1	61029916.53	55023486.59	67817922.51	76163703.09	75368742.1
Ser Phe Arg	84395007.38	312511536.8	288642005.5	321674090.7	318686605	291397090.9	324083410.3	306872625.6	342204335.8	292645954	329375283.7	344084634.3
Arg Phe Thr	37166378.81	28747930.1	34920651.92	36257743.12	39506253.12	28801568.84	25334379.8	20902506.53	27890646.44	25335691.26	25084121.63	27716479.47
alpha-Phocaecholic acid	42760175.89	28345231.43	33674839.33	37631374.02	56769171.42	34045356.57	27427404.24	30341824	46213256.5	48998349.42	30686507.57	26691888.29
2,3,4,5,2',6'-Hexamethoxy-3',4'-methylenedioxychalcone	24639626.88	21874329.51	21765707.7	23816801.4	24999873.47	20421318.45	17504749.34	20471271.67	17509316.61	16753387.12	20826121.24	16930399.03
Shogasulfonic acid A	50543105.68	57376093.89	52896418.93	112407315.2	55761451.94	53327983.77	120809682.5	135110298.8	89784249.88	133936515.5	77402393.08	86677203.76
Chabrolohydroxybenzoquinone C	8724778.852	10969758.66	12160786.09	9324927.888	11440576.24	9071689.288	1411574.607	1407761.36	1771909.448	1445383.649	2223527.549	265927.469
Topsentisterol B1	160722825.4	145632310.8	151520193.1	155587816.6	165153264.7	154898945.4	174512731.5	172326680.9	186172301.6	196192829.9	188334756.7	184111560.2
Trp Ile His	172284393.1	118283023.8	114268933.3	120395283.6	122118622	116413513.1	14620271.67	198137.4788	15869228.48	16160655.55	16882255.21	188681.8351
Tricalysioside T	41197820.15	44901011.99	41055091.92	61146276.17	64435934.61	37983432.47	26342246.89	35234396.29	29472592.09	27556175.97	43470139.97	29323073.77
Pabularin C	37754615.42	76098981.52	77071410.92	82593858.74	85540465.24	80913883.79	49754524.83	52847911.36	56199841.42	34161912.31	35364232.79	57997916.46
Carlinoside	131863396.5	117863397.9	117280047.8	125024315.2	133441275.8	124470811.8	32514984.48	32050129.18	35541506	36326333.55	37643471.36	35370192.67
Bistratamide H	69339641.05	66580319.21	70268010.89	73917044.05	76095772.48	67843093.51	23994681.02	26021531.37	26305109.83	27960378.6	28353256.99	29222603.02
His Glu Asn	83059090.09	77317680.54	79562058.92	80202526.11	81699240.04	77923652.53	37356526.72	38859686.76	40362359.61	40127560.73	42703588.62	45724884.52
Gliocladinin A	78572059.63	79698314.95	101878504.1	85875488.81	86674871.56	80110777.8	21417783.77	28189285.6	21489935.89	27402432.57	21011209.31	26393987.61
4-Methylumbelliferyl beta-D-glucuronide	46585423.1	51252153.1	69800204.47	79905308.64	50236078.64	94869475.47	46377538.15	66886734.56	52095781.14	141347626.9	166756344.5	108332611.6
Pibocin B	25820273.43	27847939.63	27954171.41	24070201.88	30801177.24	28496648.73	12721377.97	14414583.33	14937779.11	14830204.2	14996744.25	15167891.29
Nigrolineabiphenyl A	298110537.3	293125713.8	288273870.1	306764748.6	312697469	205984284.2	113353313	119810909.7	126008442.2	128586753.3	127052662.5	128291631.2
3,5-Dihydroxyphenylglyoxylate	721483.1041	442732.0405	594902.5381	697825.1421	622559.6256	1374089.593	391961.0296	714392.0718	656662.9266	586716.228	558467.1426	288836.6764
1-Ethenyl-1-methyl-4-(1-methylethylidene)-cyclohexane	173356649.9	165214996.3	170933456.5	159650111.4	167822098.3	167362052.8	169338719.9	165966005.8	202867388.4	186344036.2	242702423.9	250536601
Homostachydrine	39320696.89	43638530.61	39898046.91	38866342.98	41136717.88	41747446.99	30485455.03	32508785.39	35374129.97	35272648.66	35436214.01	32585861.16
THTC	239141399.5	227876596.1	224412224	235435152.9	250568080.4	233587015.7	85991871.86	92184953.19	97397999.3	101814541.6	99786463.16	97919538.15
1-Nitrosonaphthalene	40909140.53	27922311.64	27733884.11	30028069.82	31968354.57	36488542.25	15673745.74	17459689.58	17812664.05	18790059.54	19346206.71	19364807.02
3-(3,4-Dihydroxyphenyl)-1-propanol	12869933.48	6292976.668	10723431.57	7991886.127	9185905.917	13172869.11	7961963.365	11411482.12	10257145.49	9930232.878	6822092.477	7622463.004
Acetylagmatine	315658975.4	297677755.9	328009788.6	306771397.4	312708119.1	291289749.7	148555313.5	160408379	170535119.2	168113959.4	182250519.7	165833910.8
Ayapin	1111099.48	1023754.097	1038052.68	1062015.138	1055749.493	1299962.968	962658.0944	1130234.164	1114691.185	1077705.377	989445.7042	1119177.263
1,8-Diazacyclotetradecane-2,9-dione	4954169.84	4634642.391	4909107.227	4551499.13	6414810.909	4805374.135	4316390.293	5631585.847	5465220.121	6150125.587	5516450.191	5296848.404
Halaminol C	3636794915	3466601696	3422337210	3563660979	3662783108	3507034352	3936503625	3941573379	3934555808	3918713081	3870092111	3784613515
Lauramine oxide	264877959.9	246234947.4	235048551.4	248913230.1	245487734.7	234736115.4	321092009.8	329726329.2	333876465.7	340601391.1	335641015.5	338771323.3
Hexadecasphinganine	4765206136	4474111158	4369243294	4590899149	4717917022	4316897352	5636838453	5843187512	6053497502	6174412226	6057943380	6113145742
Prolyl-tyrosine	48007665.18	46386862.3	45328875.33	46744493.81	49726540.23	46140191.61	32401118.11	30023926.23	30890474.22	31623312.54	35214316.57	32883153.44
H-TYR-ILE-OH	25154009.9	26961182.45	12574733.94	28019110.26	26969322.83	15910481.12	14501271.33	18238195.96	19536789.33	16198130.79	23870646.39	20257043.91
feruloylagmatine	532205142.5	483775586.9	476798614.3	496946833.5	502825887.2	469934253.8	387884763.3	414030035.2	410475287.3	442843879.1	429756869.3	437609926
gamma-Glutamyltyrosine	12112230.13	9503928.479	11366879.83	11578944.68	12310914.74	11614058.28	7956297.324	9374578.596	9325960.514	8428765.068	9332213.371	9449523.887
Clotrimazole	18092884	18335745.83	19079131.32	18390957.41	22885925.88	19488641.8	10099973.53	10930423.52	11313961.44	10514508.06	11950769.84	12585447.64
Raloxifene	316908305.6	290140234.5	288465323.4	309656969.8	325389021.1	301347941.4	197461156.8	209353853.8	223098122.3	229387077.1	232938697.6	233344453.7
Ophiopogonone C	11256401.13	14531042.51	14525924.96	15400250.67	16375459.28	13473685.97	8604994.688	8937813.483	9926511.826	9291334.456	8716949.299	10226347.39
Lepidimoide	8939469.298	9762333.838	9346866.077	10193205.79	10508591.1	9325143.865	13175485.96	14560095.06	14915409.85	15793541.97	16063374.08	16374038.96
3-Ketosphingosine	190489074.9	175727297.1	173219301.2	175858253.4	183646547.4	171584263.4	216035328.1	180823077.9	186465338.2	142768086.3	186087720.4	185865149.2
Gamma-Glu-Leu	87094421.42	94417548.22	81779444.2	86730914.52	97472968.99	88475042.32	37991639.91	45629623.11	46098610.12	46850145.98	45112127.29	47670564.71
Leuhistin	5654662.369	4800640.639	6007963.009	6088287.051	6426316.705	6642727.322	1730084.025	1064700.605	1367050.969	1986195.879	1663628.461	1845448.674
Pro Ile	3197594512	3842098206	3753311715	3393785542	3223328071	3492034131	2919584806	3215922046	4222101405	3188560537	3699314342	3078137553
N2-Acetyl-L-aminoadipate semialdehyde	88534170.75	82243928.17	87481980.95	92822536.09	98839332.59	89393829.44	52760386.33	79857839.28	64064729.68	63784229.48	67462575.24	66697442.08
Cytochalasin Z5	21523132.01	21262579.65	23931304.76	25618888.38	24283680.42	23523204.97	20129944.43	22921590.55	23648019.89	22934218.72	25888802.69	22716870.71
Tetracenomycin X	7656770.392	7817254.623	7651725.102	9608993.318	8741735.534	8482641.451	3497370.765	3756870.418	4627886.158	4018425.826	4393799.677	3602640.136
Homaxisterol B2	25183819.9	42981836.38	37472548.85	25847768.82	47520284.71	25216685.19	40562397.27	43799285.86	48663599.11	34175303.21	54153986.78	31770034.54
Thr Arg Tyr	2680571.668	3088251.339	2478828.262	2517384.28	2793532.073	2377040.704	9028568.076	9719197.562	10608303.16	9734895.484	10016434.54	9470585.56
Oxidosenexone	220998560.4	139220507.1	146566041.3	162756365.8	151983954.1	140424597.5	220762504.9	219487804.2	214007552.7	221483036.6	217159798.2	229563094.6
Isoamyl laurate	30187528.54	29978499.4	34050457.93	20251280.12	35252845.8	25633774.42	29571683.1	33302738.76	33243824.28	39928871.23	33844433.75	36696371.73
Anhydrovitamin A1	19020722.82	18337914.14	18643459.94	21126383.97	17300435.94	17537663.04	13767888.98	14899184.73	17475622	13677383.34	18263398.06	16809023.52
5-(1-oxopropan-2-yl)isolongifol-5-ene	40755910.52	40122668.46	39903585.51	42609915.01	41504304.54	42292649.66	24990387.34	26385934.86	28335447.79	29563721.88	28812557.95	28919633.03
(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone	26908369.37	26340565.04	26129241.22	28241490.56	29916184.48	29359784.37	4508291.035	6459712.523	8375207.237	9592523.546	9875160.204	8868794.699
5-Hydroxy-8-methoxycalamenene	150351611.2	141327961	139709502.6	158779440.4	157428082.8	149180427.3	138963151.7	142055444.2	152728812.6	152173588.2	151403347.2	148810864.3
Valyllysine	43313250.43	40796195.36	49419586.55	37197146.54	42146602.71	48575437.45	19930611.48	20278692.95	22148589.44	22187416.66	20752202.13	22331128.99
(+)-7alpha,8alpha-Epoxyblumenol B	100367406.1	114858634.1	92951074.76	68167883.26	118290540.2	139248203	117019232.8	240308973.6	128127782	138374876.3	106610178.5	110209757.7
L-isoleucyl-L-proline	399191588.4	382257470.1	371367110.3	389880247.9	397489544.7	380027806.8	208520403.9	284802733.2	226904149.7	237059181	230661794.3	236118203.2
9,10-Dihydroxyanthracene	3627314.876	3109905.383	1771802.969	3648020.86	3184993.108	2265408.845	4313676.559	4957037.482	4278710.461	5371311.691	2627436.601	4744179.196
1-18:3-lysoPC	1269907658	1230414153	1572980130	1250886607	1592654475	1470893681	834758023.5	1012541539	1558128313	951103027.7	1270628436	970618244.5
Kermadecin H	2682159.546	1532098.994	2147418.257	3470474.224	2494891.31	1188885.641	2385209.499	2416105.48	2445339.215	2715726.668	2409426.229	3316883.478
Drosopterin	36385799.15	35257626.09	37139403.57	36707724.07	33893631.09	33003765.99	17661583.99	33461510.48	37135189.1	39180993.22	20869917.61	37376386.45
Metachromin U	57515434.83	50240429.92	47885148.8	50047696.79	45961285.39	42192957.29	38395316.57	35921131.71	35516157.82	36295523.74	42889901.13	39522711.15
Psorospermin	13878580.19	12372908.53	14918119.15	14238976.46	14483321.34	14037568.06	23811663.47	25146543.33	26705712.58	29745952.02	27013347.78	28649333.5
1-Hydroxy-2,3,4,5-tetramethoxy-xanthone	34934213.54	19446505.4	20009098.05	20481237.61	33707419.03	19847656.31	24750622.56	13225502.11	14009496.59	27905050.26	14455942.25	27236331.1
2-palmitoleoyl-glycerol	15171101.89	14425848.11	13975030.42	18132847.08	16736231.2	15866550.6	3308165.221	3358458.108	3699362.298	3576186.611	5060360.287	3449362.54
Fulvine	1470717.291	1162256.297	992552.6708	790515.2551	1126559.027	992646.5343	2256906.54	1974140.333	1921548.5	2130272.722	2635521.2	2058169.622
alpha-D(+)Mannose 1-phosphate	16745172.15	16336122.07	15839478.71	17678082.43	17757685.75	16333497.32	15034670.04	16156087.06	17217174.78	17403220.52	17094584.71	15318793.7
2,6,7-Trihydroxy-9-methylxanthen-3-one	4587747.102	4925560.59	3162544.231	2596293.995	4090436.31	4540220.218	6345455.922	7016963.203	5719869.819	6375667.172	7194715.779	5773119.809
Mansorin B	71183326.28	67631225.43	65079226.59	60572362.94	59800591.36	57051682.06	46272953.91	49362171.76	51983546.46	51003033.27	50530542.13	48941441.77
6,7,8-Trihydroxycoumarin	5631299.207	3978494.96	6136078.075	5177455.976	5442259.909	5289736.308	4211876.445	4435897.914	3441531.638	3449808.843	3463749.444	3530743.757
trans-p-Menth-8-en-7-ol	940909.2002	1037435.499	1013404.338	1420828.852	1118008.156	1245634.591	985328.8485	602315.7109	2079658.844	2236796.884	1963504.037	1448397.153
17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate	26153293.16	26681865.91	42593457.24	27321430.14	31423132.69	37715966.17	19104503.81	27198643.14	33284354.87	33096638.16	32074406.25	31916604.97
3,5,3'-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone	5688271.367	3521637.47	3060149.957	4036570.679	4298269.489	3837925.299	3321983.441	3034403.358	3638574.837	3153834.474	2902515.584	5039229.993
Glycidyl stearate	1282542009	1170315423	1147919536	1116340036	1173854696	1127769843	1963956749	2368306232	2577664083	2791460899	2462192085	2751719261
Pro Ile Trp	26870461.8	24568780.3	25729871.01	26947455.55	27458519.1	24529842.42	12089949.06	13263106.15	14370710.32	13417567.51	15477044.41	14957110.06
(6R,9R)-Roseoside	32011001.95	29438093.67	54019300.22	55093619.85	35615765.84	35572280.68	13862609.47	15909863.75	16610426.58	17236338.86	16069959.3	16529770.2
Axitinib	15887575.22	14347268.77	24889836.55	14546916.75	17048293.27	14831192.75	11320977.31	11546209.68	14679546.91	11807091.03	11881033.45	10984509.85
13-cis-Retinol	64974819.01	113250456.6	112939170.2	87656582	123962041.1	81879460.09	60280304.68	99932385.87	70528891.44	72488486.29	70430554.43	108257167.8
Alternarienonic acid	53171980.98	50654819.88	57115304.19	52789715.76	54595513.54	51740653.57	40353661.76	52787123.71	53173122.12	43570768.19	57950618.26	42976681.77
Goniothalesdiol A	158790571	151876209.5	151317630.4	160342594.5	168282773.5	155369361.8	136656897.3	149129399.8	151472786.8	158122644.7	153955700.2	157667213.3
2,3-DIMETHYL-1,4-HEXADIENE	6708882.59	1426903.057	7355423.76	10503168.54	10690331.65	10734899.13	6304372.184	4802854.643	11517657.82	11793430.1	12670663.27	10331595.53
beta-D-Fructose 2-phosphate	83231889.19	80000634.78	79110489.15	84005770.32	80372583.54	85700876.33	34878427.32	36862800.06	40220808.11	43415648.38	43083943.69	39039041.54
Tournefolin B	21796563.15	24496172.36	23758121.71	23094027.14	22823485.33	22043899.13	33570119.87	34368491.06	36509314.42	37590707.34	41839945.91	39459689.52
D-(-)-Quinic acid	17771786.46	16831182.22	18181507.61	17688383.27	18010986.8	16506182.4	18854102.21	20615580.47	22747807.41	21174096.46	25280450.56	22695703.87
N-Acetyl-L-glutamate 5-semialdehyde	65846296.07	70809872.67	53020737.04	68880923.24	58646310.98	53844252.47	43355010.86	48061904.39	37476033.92	51226750.55	50089895.09	50146744.8
MTHPA	12800731.66	11013937.6	13498775.2	13158721.13	15677195.48	17235106.4	13448026.99	15036533.23	15625981.84	15427528.01	14522953.16	15367260.3
Kadsuphilol G	35423261	32449019	31177396.66	32222911.33	33801876.5	34456694.69	9647677.85	8071637.121	6061454.599	9511812.242	7958234.747	13331850.96
Rhodamine B	7502425.233	6552575.496	7309570.493	7513790.169	7982721.205	7331850.041	4886058.304	6427898.56	5310304.892	4386134.97	5648732.085	6404995.457
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane	5879261.233	5130127.125	4195011.91	4102962.349	5687426.645	5725339.842	18328902.4	16937064.82	17469382.28	19987723.46	18434064.45	18337899.38
(+)-Ixerin H	73236960.08	57967055.41	64096129.08	70019472.44	71750341.69	59794545.35	37599365.33	43438501.31	38775488.48	42409008.59	44014093.62	39836106.94
Pamapimod	39749384.13	41992450.18	43495869.8	46150363.79	45695772.29	44716436.51	20583500.38	22585468.25	22990307.47	24047898.51	23573101.67	23305799.17
Ergosta-4,6,8(14),22-tetraen-3-one	9000051.736	8989640.994	8921067.184	8893682.692	10466861.3	9068268.988	4068787.094	4862183.321	5380865.612	4600764.742	5742834.013	5121136.027
Asn Gln Gln	79081108.99	74825377.06	73791273.12	74367593.33	52538731.17	75947734.04	44417369.49	24124838.73	26187768.46	26957684.85	28172006.5	26896768.63
2-Aminooctanoic acid	69707794.34	59939433.81	72461307.8	61696464.36	63087542.85	71523606.15	31676248.31	33319794.25	31245496.17	43848636.93	43400777.3	33899828.21
L-Alanyl-L-proline	28888448	24550260.8	33261583.04	33976602.09	24433148.41	30390139.77	15170371.29	18937796.39	14594427.24	17174415.54	17480651.92	14945226.57
Rumphellolide C	10739914.91	10913711.52	10875836.13	12366509.52	12415532.19	11152206.1	7629510.544	9449703.006	9593472.414	11701401.82	9356771.186	10385644.03
Xestodecalactone C	88130637.16	85305003.83	117354521.8	88128800.48	92120534.06	114799624.7	63839235.75	37310290.38	40235491.85	98692810.75	42280173.73	61653998.36
Isotrinervidiol	264520983.6	252198486	240804216.7	263010178.3	323888963.7	254388562.7	208238796.8	211655394.7	222667823.3	257882626.3	232629068.3	235461490.7
Chaenorrhinoside	33728451.75	29804411.67	29801813.42	33667358.97	30529734.61	30418221.27	25132117.96	27324491.92	27457609.74	29591966.67	30881091.14	27077943.43
13,14-dihydro Prostaglandin F1alpha	7314477.108	8855374.131	8199435.385	7263856.811	8060384.719	7186578.768	9301303.67	14651136.8	9028953.373	16585129.42	16644112.61	10213031.49
His Lys Leu	2101786034	1685100251	1966273561	2096235187	1762659960	1998336982	2846462419	2967819271	3084342120	3099061903	3118937264	3150636694
Sundiversifolide	6426350.499	5981538.776	6235638.005	5589578.637	6166028.027	6107964.586	4171449.929	4604749.569	4702694.813	5089628.018	4118952.526	5003942.262
His Asn Thr	7018867.192	10346000.3	8434659.876	9245792.678	10011165.05	7755523.066	3026627.502	6495033.731	5752268.486	6260695.356	5524627.532	6083699.218
5-(Heptadec-12-enyl)resorcinol	24832683.15	22948006.59	24228094.6	27528242.29	28791875.77	30841455.53	34762411.12	31056974.01	33804502.73	32298339.1	31886975.97	31118983.94
Syringaldehyde	4676298.898	3916484.219	5125749.894	4761843.489	5986853.617	8347353.519	4969451.638	5386743.275	5442203.109	5779636.772	4960144.689	5478536.543
SALSOLINE	5586813.92	4118226.974	4359008.013	5206011.704	4948931.881	5069263.114	7561480.27	6459877.265	6220725.446	6089648.277	5642951.745	4845084.971
Stachyline D	24102997.57	21181468.28	20426517.27	25247026.21	21052665.27	27152797.7	12878354.13	11047866.5	14767536.84	17455104.46	12181389.84	5987342.361
Dehypoxanthine futalosine	30675171.86	37890759.98	31543340.61	35935407.01	34494002.83	31100848.31	35820879.98	35556323.7	36289494.43	38285855.34	40318299.88	41057050.88
2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile	34841614.61	34384015.77	33828476.43	36997106.18	36885070.56	34271793.68	13766121.96	14694651.04	16249276.71	15766771.59	16044979.03	16162989.47
Bengamide E	196231444.8	188926137.8	189307258.4	199750428.8	211784471.2	189311235	127472616.2	137511903.9	257656002.7	142868168.1	272745528.4	271558509.5
Asp Arg Tyr	45732405.1	42616800.41	39999875.82	43267897.28	43760418	30169311.67	39392064.43	43213087.8	42632212.05	43111754.33	43940560.11	44141565.39
2-Methyleneglutarate	715743501.8	572061963.5	582754824.8	635102211	593556132.1	571615235.9	680182931.3	688833842	713809915.3	755906364.1	712759784.5	684736304.7
trans-Cinnamate	109663684.7	106294329.3	101371074.8	106156145.1	112127660.7	102434028.2	71292441.15	73618022.51	80637151.02	79625848.11	80724217.45	85471949.86
4,4'-Dihydroxybenzophenone	12330843.66	11499927.81	12263333.76	12644394.77	11708361.13	11315183.87	4848614.983	6487358.654	6877727.345	6407787.452	6645782.011	6432931.189
Juncutol	15050782.04	14410977.56	13740359.14	14325614.66	14515232.26	12850611.53	388136.4799	247643.3482	738980.7209	327482.6867	257704.4825	696143.7912
5-Acetoxyisogoniothalamin oxide	40927778.18	41754824.89	44272399.73	42781501	46280840.16	40965495.48	60408938.66	44624620.33	47151261.28	48549846.13	48353906.16	47532161.63
8-methyltetraphene-1,5,6,11,12-pentol	45485883.65	43758543.21	44719325.89	21601535.51	46226852.12	42780147.51	27012883.29	29597960.72	28998171.09	25562408.57	31075723.04	32875328.49
Confluentin	60997786.98	55639859.2	56130137.68	57892745.99	61466446.21	57628533.32	260451.4795	3459379.864	154771.4953	3731407.101	213872.8365	345035.4516
Bussealin E	66598781.76	68204681.36	61294521.87	70473013.83	66254782.94	64189140.9	36305896.58	40531660.28	39638049.19	43155745.46	45550595.8	47577565.33
Dulciol D	49847111.61	49542666.35	51920416.93	33116813.98	56013726.02	49168501.96	20028398.57	20352935.39	21186430.47	22633740.31	23062787.73	23699889.35
Indicanine C	16007124.33	18143982.46	16728865.45	16543715.5	18479602.64	10873632.88	5743640.864	7039362.703	6609079.142	8162048.498	8238931.789	7523591.489
His Thr Gln	32433815.41	35278565.21	35536556.72	59671668.37	36319792.47	32341285.95	31301933.32	43107845.43	44530450.92	35936401.76	43099395.37	32738204.46
N-(2-phenylethyl)-Indomethacin amide	37808711.07	34277705.3	36419493.34	36656521.67	39238776.61	34427943.39	38288839.5	39543939.14	40800464.34	41940409.88	41570745.94	41382878.16
DMPO	400106284.2	399699668.4	371741967.4	377827950.6	380572837.4	377557813.8	420109359	411786703.1	450031852.4	429502377.4	426421679.3	448212926.5
Anthranil	41020410.97	29303261.63	40529881.64	26934816.27	44801474.4	31650980.41	58426299.38	31911438.04	65263018.32	32923989.62	35401000.8	64324608.18
Cumene	398057310.4	395014831.2	395568084.5	381970177.1	378013210.4	377398869.6	429491562.4	424846566.6	466571703.1	430818942.9	434207445.7	409146858.2
N,N-Dimethylaniline	133908721.7	120598117.1	122761092.5	139302023.1	140068843.4	125562536.6	112393734.7	132907821.2	146119542.6	137183380.5	126780716.2	139624809.4
Musacin D	59774927.42	51073438.68	46685913.14	59317297.69	59517174.57	41951791.67	56945924.42	66410752.8	60144672.42	67142481.12	65251843.44	63057199.98
4-Hydroxy-3,5,5-trimethylcyclohex-2-enone	44230031.4	48780400.05	46966472.71	44173444.06	51500258.58	46874612.79	42120973.49	41669216.02	67639598.68	50945523.09	50394598.03	69835372.93
delta-Guanidinovaleric acid	38366569.84	45022697.91	36910792.72	37591863.63	37456522.52	42169852.17	32248503.67	29039275.94	34296250.74	36283632.09	31799112.22	30244312
Decahydro-2-naphthoic acid	57649624.11	51013829.19	51054352.29	53579840.04	55859164.71	52327231.89	37829375.6	35737899.31	36059201.94	38874126.37	37984119.44	40960037.66
Bullatenone	47640457.34	45353832.21	41107738.88	45376244.29	47557756.56	43591103.26	22199736.3	26320656.75	25012891.7	26466704.26	26451575.32	27327534.65
GEIR-1	245768154.8	224491180.9	227233570.9	246229959.7	250832223.7	228093198.5	127142360.9	150727738.9	145847669.9	189079554.1	112422385.8	170884900.4
(E,E)-2,9,9-Trimethyl-6-methylene-2,7-cycloundecadien-1-one	11469790.57	12055937.84	9784253.796	10575129.11	12596305.2	11153077.29	10858899.02	9675770.236	10308294.51	11394751.96	11174785.85	9195882.755
Hyacinthacine C1	22828249.27	19839077.09	24077313.05	27191337.43	25774676.1	23721776.04	13859520.97	15780017.42	16539791.31	17084735.43	18604978.94	17821805.04
(plusmn)Fenfluramine	41208906.83	39664865.74	39247742.13	41847583.75	43948841.95	39975627.07	48196660.83	49576176.77	49952300.89	54403835.72	54655634.45	52822169.4
(+)-Isoaminobisabolenol a	257681605.3	265448317	249988945.7	240136235.8	240117850.7	245271136.9	300788884.5	293636632.6	308734804.3	312070226.8	286602386.6	289562417.4
Estrane	5593401039	5684522961	5722995456	5627621271	5632156621	5583724486	6404190482	6159120246	6731669005	6229625473	6186653037	6306074531
Linamarin	132857720.9	123110907.8	125547861.3	129626515	125400252	117671552.7	48689813.85	46027948.14	49112245.95	47881924.25	49523276.34	46683878.67
Civetol	8275572.992	7637156.296	6040344.994	9935070.915	9864013.238	7613066.514	6179717.159	5237685.431	8186371.488	8100166.153	7662242.736	5590205.163
Palmitic amide	106881962.2	100241690.1	94337246.7	103793848.1	105181558.9	97158597.76	113745205.1	124429802.1	132313529	133128810	130823755.3	129600374.8
O-methylmalonylcarnitine	140153645.2	134851330.5	130490339.9	164086194.5	147575003	155814835.8	25443431.86	34120521.67	36099614.71	29531999.46	30745342.26	32792265.8
Capsi-amide	397324309.9	511900442.4	516424454.5	392349221.8	398921350.4	450873291.2	904815703.4	713130740.6	659716229	593911264	582574508.7	558556760
Estradiol-17alpha	66746925.81	105152255.1	100570010.2	106239450.7	104861971.3	103868120.6	51803583.34	92092770.73	43900070.41	45970978.54	46668828.99	46471733.73
Lanyuamide III	34972681.52	34515926.73	34484562.44	33128740.66	27146103.23	34585973.31	34220768.81	36686352.83	37194690.49	36996444.34	36053239.91	29598632.37
Obscuraminol A	2111826576	1962684995	1931502352	1611262778	2254806520	2124358360	2054267028	2111205523	1771493751	1766925366	2150288096	2144342896
Triphenylphosphine oxid	84413819.39	82396016.89	85511622.59	90983036.05	87621838.22	86994864.38	81707866.09	87027030.07	92885347.36	97007172.32	97828927.48	98813525.01
Codonopsinol	32472712.44	30661521.11	30023182.6	31716107.49	32737484.71	30750427.67	52275461.72	53250124.55	58961015.81	56439452.47	57353512.91	59121917.18
Arg Leu	12591425.05	16656774.6	20457175.75	19651082.83	13443061.83	12930528.48	2489086.419	2904056.07	2519449.431	2686610.539	2872777.898	2750747.324
Salinipyrone B	22519562.93	21497346.1	21556572.51	20965903.58	21638487.01	19658210.76	20362986.39	17142231.91	21967407.23	22007774.87	17114914.56	20318263.82
N-Acetylmuramate	38917472.53	46052081.38	50305873.54	48040109.04	52799459.97	54653339.96	20084876.96	25701495.88	27531027.93	28349737.71	28306581.86	31408988.9
Pseudodistomin D	2057479.675	1223943.621	2020111.858	1602202.004	1739029.321	1201203.624	2042884.418	1913122.465	2002512.893	2114232.255	2575162.491	2531910.513
Palmitoyl N-Isopropylamide	41518668.73	76668261.04	36589670.25	45629784.08	54112321.38	39624799.86	125802963.3	128872333.3	114328884	117116631.3	110828380.8	107042787.4
Eicosapentaenoic acid	100141760.4	141283716.4	211469899.2	219309184	224960610.3	207124682.9	143761224.1	104440780.3	177569978.1	154150109	158266313.3	229209674.4
Sporovexin C	86583974.08	82755333.32	82400585.03	85925269.93	88111686.31	82932069.52	11998305.63	12969315.83	13897990.92	14491876.32	14978718.94	14159778.49
Hexadecanoylpyrrolidine	31790174182	33817470972	32941880186	27902971287	29042722663	27786236772	57827704576	45980388004	49600210431	47554596209	43026851910	47080140675
Neoamphimedine	30040654.08	47913997.72	29939075.25	32852588.77	32292983.71	28630193.03	25067764.64	22695427.54	29756742.34	26604594.59	25175966.46	25503196.98
3beta-Fluoro-5beta-pregnan-20-one	508043367.2	483389311.7	481381287.7	512742212.8	554339091.2	522456922.1	485390033.5	504282456.5	524438928.2	887829819.3	538012247.2	534842191.7
Salbostatin	42800725.22	41592994.5	41161996.73	42316175.98	41787677.7	41634445.41	19227584.46	22490609.62	21377693.18	23150833.86	23030802.59	22918045.7
[8]-Gingerol	26684054.5	31240682.11	26802242.51	31653439.63	34427000.16	31280717.95	22733973.43	16256061.58	21322791	22591562.19	25019899.69	25420761.49
6-cis-Docosenamide	1355166547	1655926413	1770993045	1306338159	1298649590	1297782669	4409324567	3355133616	3330669461	2680068677	2779722534	2661938194
Betaenone E	50180845.51	56593370.86	52481181.72	56117436.91	57506336.5	49180363.74	43988901.79	49181163.02	49856851.73	55011830.52	56561372.44	52301300.73
Cornigerone	52842830.77	24918000.94	23846151.24	26738078	23153010.12	21870603.39	28842716.37	54576719.93	31145423.21	30545792.52	31062236.08	25286899.31
3-Trehalosamine	154579174	124993643.3	123473271.3	140741061.4	131301533.1	121404494.8	119837988.5	131717513.4	139859447.6	144191080.5	139421442.9	131121061.1
porphyrin-5,15-diol	32231332.81	28742106.62	28057731.69	31891373.1	31371524.25	30117933.12	30047971.15	32554125.06	34288920.31	32364530.59	34266883.7	32342709.89
Himbacine	13511501.13	15409142.54	14761422.74	14468533.49	16249675.41	14099737.08	4766264.929	3876371.742	2245592.677	4215121.981	4478754.446	3033442.752
Erythrophloin D	9467629.119	2349952.155	8549188.266	8105726.793	8465624.504	7459747.534	718653.4499	258327.6114	728871.8944	409479.4045	445720.3601	756763.5868
1-beta-D-glucopyranosyl-L-tryptophan	23210503.71	18957470.86	23138696.43	30656094.53	27648404.42	24620501.17	4916538.931	6910838.164	10096802	7667308.077	9178370.267	5985511.12
Louisfieserone B	44252623.29	67309858.81	40472952.8	68624187.44	47786829.86	42845259.24	36429057.63	39092594.69	41031368.25	40711727.33	41540893.47	50854373.49
Mycaleoxime	176266082.9	164701573.3	167577736.5	172904392.6	186798626.5	164593582.7	6515490.03	8108805.294	9573152.913	8183675.398	7693011.407	7535118.934
MEDIORESINOL	49254140.74	49364108.8	44921820.26	51124692.15	66395296.4	47891103.84	16412586.02	14105049.78	18156003.02	20241768.77	17585021.68	17530319.49
Arg Phe Ala	343951349.1	255823101.5	432458611.4	339171034.1	277783437.6	437982253	197543674.6	201626477.1	585657533.7	219533792.1	223086247.9	594283954.9
Lucidamine A	25803795.44	25062604.56	20512802.43	26509189.29	31072852.93	24792479.92	14087713.1	15563790.07	14898522.21	15136132.79	13933221.8	14575174.94
Comazaphilone F	106518180.2	115862971.2	104068052.6	105914266.4	109279728.2	103310909.3	44949231.49	55063416.69	52918929.81	52898814.39	55109324.39	54672060.07
Vindoline	199503369.4	187424285.6	185616790.6	246515210.6	293601292.4	277491113.9	77659879.06	75319593.47	80325359.34	89290647.34	86006833.01	91148019.15
Striatin C	945626.5671	196184.9088	384610.2888	223164.9632	227574.562	1355231.53	2952968.624	4945207.122	3749093.896	4251210.212	5153674.095	5872587.175
Lyso-PAF C-16	37648043.78	30189237.9	32284272.17	22880164.38	22909912.86	21784860.29	27359921.24	25093778.92	27444945.05	28412932.17	22341581.65	24527485.02
Roehybridine	96479902.15	82888990.12	89465714.98	101017583.9	105713954	99482020.05	39029639.22	53381247.73	57767026.19	50671488.56	63370294.41	61835966.01
Dysinosin D	10087471330	9406305793	11439435369	11842856847	13000586513	12005151537	5169581814	5550543363	6566963928	5706515590	6848453036	5562878427
Butenoyl PAF	150615013.3	145193425.8	136590280.9	133104093.9	109419486.5	100834685.3	134714240.7	132711197.2	151613562	156271428.5	147317717.5	155611731.9
DHP-mOx-NS-DHB	10144070.07	10023194.97	7367761.274	8929950.371	9872857.849	7761078.645	6171102.959	5734741.495	6693306.042	7078362.33	6218446.023	6227699.136
Ser Tyr Arg	502656479.8	487080927.8	480797571.5	510460871.1	526679934.1	488817540.1	1267087303	1347130397	1358900964	1389905073	1346537829	1372074227
Dercitamide	795904029	755327309.1	720303519.4	766761850	818567631	718198846.6	521704100	555075508.6	580101801	582304907.2	600034695.2	613920804
5alpha,17alpha-Pregn-2-en-20-yn-17-ol acetate	25564455.23	24921535.29	25277268.64	26438914.42	26601659.14	24548493.91	163580.748	154334.2539	1002799.604	502020.6272	166461.7375	1437406.439
His Gln Gly	65566615.38	66949305.21	58231658.99	68914589.57	66494407.9	48870360.21	55603618.3	42248098.91	64224324.92	46128102.94	60847214.87	45478273.42
Nicotine glucuronide	8159166.306	10581019.08	8353463.361	8805128.879	9534492.223	8183885.853	4619043.794	4494350.732	4145883.062	5211867.779	4379403.621	4291572.491
Antibiotic WS 5995B	12210296.51	9893163.97	11080909.59	10801156.55	10525404.35	9722939.355	13436735.88	12581589.83	13922339.29	14381960.62	13980082.04	14288899.66
His Asn Gly	65874205.49	83898336.75	86186322.08	108303562.1	96917189.95	69545554.78	57539091.64	58125436.79	74216794.73	63891685.75	62465306.43	66343165.12
2'-Deoxymugineic acid	38954691.84	34446945.15	36474490.27	39174209.89	37860538.46	35369642.96	80236976.69	82297318.2	89692511.3	93942857.94	88779262.81	88525056.57
7beta-Hydroxycatuabine I	83277736.11	84190109.18	84103490.59	87813510.98	88499819.45	84992941.21	28488679.61	31667125.53	32554320.81	34509934.44	34396269.29	32944825.23
Cernuine	14034023.9	14534518.45	13068587.35	15230872.5	15212925.98	13735503.92	14409867.11	14393167.33	16187598.47	16304288	17171808.41	15970080.88
Codlemone	2816909.741	2507076.377	4154495.942	5371346.379	5199950.816	5159564.877	2725991.612	3710694.265	3927755.24	7204834.154	7647052.393	3956743.909
Hyacinthacine A2	31365116.32	27947576.51	55439548.92	39180087.12	39746128.41	39582928.62	31290853.59	31776288.58	32681099.15	32370527.08	32918818.54	31295038.02
7-Acetoxy-5,6-dimethoxycoumarin	20345926.34	17406212.74	16333495.52	18115917.18	19280702.17	19302785.16	22107825.25	22909666.34	22089011.3	27904080.19	25087596.02	25275249.76
Pandangolide 1	31493578.31	28489676.22	29240711.04	33775499.24	36042081.2	31194390.72	16463777.12	17402552.77	22318654.69	18094241.07	18516165.66	19869395.92
Clavatoic acid	38374465.77	35901979.79	35434507.36	37803750.05	39475381.51	38043532.58	34194372.38	32189959.27	38823485.93	37270921.4	37494195.08	35888436.78
(1S,2R)-O-Methylnyasicoside	33519949.23	32763621.62	32339691.17	33361445.29	34534407.07	31826494.64	7000180.607	7905064.452	5727601.537	8984960.589	8536409.885	7857288.223
Croomine	10277045.56	9032301.915	9419300.628	9537242.214	9597037.66	9164447.8	4206943.757	4368212.361	3748012.884	4348351.608	4302178.661	4534068.761
6-Methoxy-7,8-methylenedioxycoumarin	1533842.748	2646073.859	2599009.569	2481911.836	2017777.475	2196780.285	2828708.695	3565050.663	3542839.244	3851083.941	3751842.364	3350520.473
4-(Diethylamino)benzaldehyde	82639790.15	81854606.74	76747040.48	84841003.64	86296562.83	79301782.75	77392179.77	83122338.27	88352647.6	89164672.39	90625633.9	88607097.22
Norharman	6953944.33	7314905.046	7768421.009	8424209.965	9801564.586	8469102.119	12065097.97	6012619.657	6002652.469	6544656.733	5562376.826	7228386.656
C16 Sphingosine	16122107.92	16315852.47	14839249.27	16193748.17	15381526.15	16080089.6	21600684.02	22209819.29	21490380.74	21586642.49	21337035.59	18894959.7
Yaretol	54985684	60976113.25	62158886.98	57399107.67	57101441.84	62529933.37	23351003.32	30702489.45	32763882.7	28886752.19	27043443.21	29343785.73
Gly Phe Val	1154891.412	1913379.412	1438292.486	1176768.831	1643371.446	1566123.401	1585126.172	2129219.274	1454819.645	1913337.24	1590306.174	2256786.532
1-Monopalmitin	292506390.4	246532878.5	259202202.1	294007669.7	308332119	268153272.1	254660798.7	300655277.3	335603640.7	341168080.6	330241362.5	354939724.6
N-Isobutyl-(2E,4E)-octadecadienamide	21404691.3	33463936.66	39104537.9	25774816.83	27235589.3	31163078.42	84010825.42	63643569.94	58353757.59	51551803.73	50270953.89	49075567.23
His-Trp	7337436.293	5970213.216	6587589.093	7325122.143	6973598.975	7959406.844	3893673.277	5057084.499	4304261.683	4897384.021	4508955.869	5371532.85
Koaburside	17083448.45	16629634.73	15394317.86	15859188.94	16642120.91	17890213.9	12699984.46	15374325.19	16418251.19	16903565.76	15336168.14	16884710.05
LysoPC(20:2)	66105424.72	60382581.15	55848003.33	54264425.01	53421046.61	48154572.4	38079706.79	38289841.46	45725806.7	42364318.75	40992015.41	43389340.38
Sucutinirane D	329107101.7	309866982.2	300177512.4	340430859.5	346378351	311322032.2	332556097.9	293190571.7	329708068.9	351405840.8	350499494.3	309970480.5
bis-(4-hydroxybenzyl)sulfide	39375277.93	45809594.5	51186965.52	43865939.69	54636919.13	42552332.33	22637445.79	17901243.28	18925690.49	17660349.28	26926435.93	22209143.74
(2S,4S)-4-Hydroxy-2,3,4,5-tetrahydrodipicolinate	111283559.3	113082308.5	107904107.9	118269208.3	118759529.3	115185238.9	62670192.55	65099414.67	69744245.54	74646967.48	76056083.31	75526478.18
Tumonoic acid E	32421359.27	27380739.5	29259275.29	28470143.23	64334986.48	29316986.24	5828541.981	6754040.519	6647311.262	6804471.103	8502598.381	7129373.987
1,3,8-Naphthalenertriol	7419643.97	7495965.583	8132861.673	7955533.094	9484212.587	8096527.773	7709010.262	8202896.424	8666348.575	8872967.416	8886543.243	9291950.347
3,4-Methylenedioxymandelic acid	10401235.01	11989481.62	14715202.3	19084318.54	17751903.94	15970183.45	23910612.95	24490784.86	25674446.04	28937712.62	13392889.34	26245875.79
Diaportinol	274318528.5	267977760.7	275051927.4	282170666.5	285194820.8	261363747.5	324446752.8	341302597.2	365017061.4	374635427.1	396260504.2	389047722.5
Lys His Gly	70850747.82	67863221.35	68822628.2	71078326.85	75126032.71	70316626.68	81838174.29	88348565.78	72214482.06	91516173.19	74250680.41	90886610.27
Isobiflorin	11095073.01	12964547.7	9961930.82	8329221.949	13005513.79	11534574.32	8127894.267	8376199.407	8628991.904	9322734.596	8216632.71	8896542.31
His Val Asn	38510186.46	35136786.08	24281291.18	25213760.04	27127616.57	40328082.85	23299514.66	45016695.35	47433308.34	47916936.06	47306135.44	31841622.29
Arg Phe Glu	62272205.26	64928564.35	58701107.2	64806830.14	73444033.66	64691984.4	58319247.08	63027316.32	66672990.56	70399562.88	66287457.92	70400213.82
Premithramycin A1	33477708.41	32409482.84	32692348.83	35479392.72	34968127.2	32958194.39	20145974.74	23338834.67	21342443.61	22760950.58	25188138.08	25559477.45
Histidylleucine	9418902.595	9348683.601	9314608.208	9112636.172	9933110.046	9654529.799	3658953.668	3627735.403	3477358.164	3949846.693	3717409.961	4256035.038
HIERACIN	7627196.277	7891607.035	6722582.492	7581460.94	8144094.957	6782640.699	380953.43	816122.2002	972362.2342	134153.6955	522815.5094	291179.2592
Glycosmisic Acid	33204605.84	35204038.93	33382704.29	67234671.95	33546468.77	36340248.15	30869809.08	21630759.68	22234055.39	21570258.59	24433111.76	31720943.33
17a-Aza-D-homoandrost-5-en-3beta-ol	6291667.693	6404395.121	7093775.03	6750990.329	6737287.154	6355509.616	6468835.017	7014989.733	7225258.564	6725503.414	7303902.303	6782882.835
Andrachcine	9238824.626	11271675.33	9345640.919	9393656.011	12974019.97	10807182.43	10855863.92	9933112.395	9923401.753	9996037.932	10314597.04	10395888.11
(2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one	12303459.03	11639579.36	11176608.75	12158308.14	11885750.54	10941484.96	6900885.301	7218539.007	7827514.885	7906099.492	7766913.589	8089874.138
beta-sanshool	13029885.22	12042004.37	12699328.48	11077220.69	12830138.84	11572179.69	11688234.47	11826026.9	12109128.28	13860443.86	12038395.66	13819602.68
Isoelemicin	15136080.53	16340570	15438649.87	15062507.08	16683271.31	17271398.81	12440657.77	14466707.41	14875955.6	15342994.05	14660966.25	15488959.34
cis-Stilbene oxide	1994044.653	2083448.154	1128417.555	1355250.261	1228798.281	1883814.647	1166747.267	2123002.727	1235909.626	1821308.86	1914869.101	993279.744
5-Methylcoumarin	108246600.2	87607327.34	78245788.88	81421906.01	115453855.5	82954335.04	39680983.56	50090779.83	45486063.46	38658638.72	50902271.6	50673735.46
2,5-Furandicarboxylate	44226668.91	43845969.29	41839384.81	48373841.85	39692748.47	40956804.42	29144684.01	28755769.29	31230898.13	39267272.35	34982743.96	32826375.02
Pyriferine A	17077749.73	14968814.81	15880408.04	16245492.17	19287538.38	16852670.05	7134418.458	8048308.521	7340601.501	7698307.867	6861305.436	8055017.184
Scutellarein 6-metnyl ether 7-neohesperidoside	72500959.69	60766286.22	59712054.04	50233721.35	53470071.13	70342114.06	21288286.37	19120573.59	13471661.45	16979839.37	22540498.24	28724730.1
p-Coumaroylputrescine	32790044.81	28940883.08	32291758.26	32540250.97	32180484.88	28031624.89	73008572.42	73793454.24	76325762.86	77054517.19	74582460.72	72246591.31
8-Amino-3,8-dideoxy-D-manno-octulosonate	247604983.8	232588132.1	224390321.3	253528131.8	235125665.1	275976805.7	133071543.2	141870401.7	159200032.4	186005521.2	154064474.7	149274278.4
9(Z),11(E),13(E)-Octadecatrienoic Acid methyl ester	22067302.85	15006766.37	17439882.44	18707221.07	18423594.1	19531450.56	12108740.4	12619855.77	12886421.95	11854493.55	12986018.1	12413912.67
5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]	118203363.2	124915585.1	121396316.8	126806734.4	131165406.7	120176731.2	116807266.4	150321008	126640321.8	126242155.1	125452574.1	125663642.4
Leupeptin	459547.5886	486603.5274	384612.0544	961276.1086	198613.9615	157175.3435	365576.6439	156041.7871	413611.4265	145683.0869	526830.4727	221910.494
Citrinalin B	105927152.7	103748214.8	103002538.9	109144703.4	111775893.5	104595151.5	40747721.16	41224286.5	42695822.28	44828500.98	44108414.3	43829979.08
1-O-Palmitoyl-2-O-acetyl-sn-glycero-3-phosphorylcholine	26541123.72	29103049.25	27764359.69	24915637	27179533.94	29262640.78	15844787.23	20738096.98	22647451.01	20530741.28	21587605.29	21772674.05
Haplanthin	7739477.788	9026479.185	10821739.69	10891053.31	6717790.949	8193167.136	10190238.76	10667878.22	11019658.17	10540647.17	12003940.57	9914279.161
Sterigmatocystin	9249910.093	10236848.03	10364417.5	9918306.051	8658447.206	9526832.805	6478780.522	6601244.335	7081651.233	6854836.794	6894628.881	7059650.727
H-ALA-ALA-PRO-OH	12107982.78	12449332.29	11436717.14	11182729.04	11604149.52	10636213.83	8555973.743	9206124.659	10015576.75	10059391.41	10169736.95	9884323.409
Pyridoxamine	8897312.171	8019851.482	7059489.941	8182023.405	8213369.993	8306945.876	7778004.083	8372382.166	7269205.872	9315548.109	7875324.3	8337717.905
D-Fructofuranose 1,2':2,3'-dianhydride	793032235.9	669342903.7	680882403.1	780014318.5	701118198.5	680581707.4	692084755.4	722480093.3	784093395.5	796342943.8	832084525.3	742648380.8
(2E)-hexenedioylcarnitine	1043789.421	918179.9211	2299531.871	964124.2752	943154.7595	1440224.042	2309989.273	2593710.804	2023120.819	2036575.038	3226182.065	2414771.926
TMS	16338547.91	15523812.46	14458753.94	17335933.62	18039014.34	16776679.68	27960282.32	24266168.22	30556009.46	30271669.73	29899557.94	27347376.01
N-methylanthraniloyl-beta-D-glucose	13965143.91	13128426.82	13545851.28	14610284.6	15744951.04	13951891.43	6479644.644	6770667.846	7782833.22	6448708.509	7453994.73	7524353.115
(2,3-diphenylcyclopropyl)methyl phenyl sulfoxide	15874160.8	23479149.08	16287456.28	25158161.74	13883241.07	24175189.51	29208706.37	30770780.23	21240258.64	21202133.17	20478981.16	21263206.09
1-dodecylglycerone 3-phosphate	13807087.36	11052435.22	18082634.9	13822357.57	18987862.07	13365216.19	8118503.485	10332294.62	9727125.793	10354983.56	10195919.27	7529007.541
Desmodin	89105316.37	82691052.02	78339645.17	88923099.58	87329955.39	80567678.32	25429590.87	30741575.5	37782890.33	26943954.05	28234735.37	29113367.36
Kadsulignan L	175735.2074	512169.7401	321397.3726	752022.5624	173737.5245	267939.9696	334608.3033	336783.0327	142292.2925	318217.8748	655595.5475	293164.1332
1-O-Oleyl LPA	13073007.21	12100054.13	10689367.17	10813198.75	12234007.75	10493783.79	7304345.079	6401478.391	4888858.386	6258837.981	9189158.129	7394177.689
Pubeside B	33849078.76	38417277.54	37406732.43	41031871.64	36953855.26	37476370.74	39569262.83	84150656.85	78295109.96	49709601.2	47631902.27	47017534.57
Caulibugulone A	509671.5304	854779.4187	4783842.263	8223448.015	8096143.662	7470484.697	132528.8732	3979551.947	10169692.91	9938019.257	10610388.57	10160655.55
4,7-Dimethoxy-1-vinyl-beta-carboline	10705389.14	9917650.2	9211487.337	10739666.81	10670567.78	9303082.82	6567841.218	7757115.335	6408033.753	8043490.417	7214398.779	7146704.526
Maxima isoflavone G	15402685.39	15993127.65	15279819.31	16203393.73	18944870.92	15709594	5535806.901	5953976.525	6765725.793	5098175.968	5279156.856	5360335.334
(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol	9359934.581	9420739.287	7631261.183	8911040.506	8723047.601	8103404.423	7588878.138	9325005.85	9144019.371	7845851.185	9036129.26	8959322.888
Palmitoyl Serinol	45622036.9	41003568.16	42580131.97	40973114.1	39955027.55	36920264.26	66892495.99	68708541.3	63865759.44	69518592.58	61372183.03	56331414.52
(+)-Epiexcelsin	59418665.41	51779006.04	54094333.67	59353753.84	46488473.58	46894437.26	32033843.2	25302495.41	36885741.89	38417360.91	43837089.11	35224575.89
Isoscoparin 4'-O-glucoside	159748545.9	154159499.9	147059056.8	160520584.2	162369882.3	148235305.7	22704242.65	22766693.73	23921061.5	24906203.69	24248832.07	24243938.67
Tenofovir	1644845.078	1329194.551	1749320.099	1814406.939	2137005.08	2099319.995	4127915.596	4290305.424	4092516.404	3986666.009	5230013.117	4904872.548
3-Dimethylallyl-4-hydroxymandelic acid	35523618.04	36054739.81	35637874.81	38647453.85	37630737.93	36159632.81	34278135.64	37337521.69	40307365.37	37882747.92	40346223.43	44240663.73
17beta-Amino-5alpha-androstan-11beta-ol	110996574.9	119960839.9	114563194.4	116186941.5	119376882	107306644	126598001.3	125797208.4	130257374.6	135539409.2	125433839	130226477.5
D-erythro-Sphingosine C-20	1333130.901	1331372.594	1698784.76	2254498.746	1074754.758	1201757.27	2610845.272	3225353.049	2629286.998	2372830.706	2806411.915	2579663.668
1-Hexadecyl Lysophosphatidic Acid	65877077.76	49700657.25	52475224.02	67588547.09	84807044.75	86140795.56	84154968.72	104337485.7	112920624	121770522.9	109860546.5	106161397.9
Didmolamide B	32157582.5	30306326.16	30290115.13	32792843.5	33211782.15	31376094.58	16621702.91	15803010.53	17113747.34	18272893.69	18452276.05	17724177.46
Virescenoside Q	105746231.1	89167857.65	87579405.73	94295638.06	90081446.81	96504931.46	51085628.34	59830022.36	59263973.6	57789699.63	58194418.46	60394726.78
Lemnaloside D	59470179.13	53018748.16	51243539.41	127610466	125867581.1	115453276.2	56992027.25	66862782.41	128625582.2	131516960.8	132723429.3	67680940.18
Valerophenone	24350096.34	29985123.43	25271617.58	30665940.27	28235688.11	27596438.31	21063673.38	24690032.93	23640651.46	28333973.29	28240845.86	24870085.25
Pindolol	1080332.901	1938599.25	3114352.732	2427395.115	3146220.821	1555698.084	3549980.845	4149911.555	2633911.246	2680693.233	4282629.3	3575117.142
Desmethyldiaportinol	89723782.34	83653525.99	84195938.74	91296553.69	86691072.14	86425251.53	75980757.01	81410538.51	94351095.16	91571757.2	92484192.9	88029292.34
Brombyin II	2677521.892	2375484.427	2072901.311	1937624.401	2242265.879	1933043.272	2114050.949	2146213.543	2086814.422	2606528.232	2548239.194	2764728.934
Picealactone C	3943518.133	3239857.92	2832093.572	2816238.848	4696035.297	3560202.976	2069475.515	2798406.242	2389753.51	2930045.105	2886751.777	2961640.982
Melophlin D	2307253.609	1203057.538	2027928.637	1298270.535	2029630.231	2873690.303	1644478.31	3313592.614	2109437.511	1871329.97	1422465.753	2027577.06
His Ile Asn	104287711.1	100938764.5	99930066.18	109780295.1	112461066.5	106853071	109690458.6	108752515.6	122199251.5	126463189.9	125349306.3	127732222.7
Remangilone B	15283747.66	14093143.57	14553621.32	16940205.59	15668840.44	15301472.68	5448982.878	4697958.05	5638334.615	4434051.748	4197024.768	6126230.823
7-Oxostigmasterol	138096185.5	148733402.9	155092916.8	167684376.1	156680509.1	166793909.8	157509142	178109007.4	188280981.6	183686710.8	197507908.5	187836317
Tyr Arg Thr	121846870.2	122971564.1	114894614.6	122524062.7	131098184.4	123085473.8	107504594.7	111822512.3	118654021.6	119915231.6	121529069.3	78289609.59
3-Deamino-3-hydroxykanamycin X	31332705.6	32094982.12	27506715.5	35803558.9	49577253.59	45607159.31	23899422.85	24175591.74	27862870.74	32380607.41	26449403.45	29429756.67
N-Methyl-L-phenylalanine	13293406.35	13846704.63	16539565.86	20091181.56	15539963.79	12547918.12	26443415.85	23784408.26	23367836.48	25046150.31	24739869.13	17253933.47
Fenoksan	1165285.239	1386249.422	1220311.567	1275796.909	1682155.926	908937.0896	1039658.233	758374.3585	1236125.539	1221072.157	1216086.876	1357927.328
Mearsine	1500749.371	497793.6774	1749718.878	2917986.251	1521635.495	636368.879	3512290.812	1104332.086	2329692.447	1891131.542	285891.5041	2789763.995
Tecomine	54267400.53	52354794.5	50872941.18	55017511.64	56492693.19	52231223.24	15662726.63	15968528.22	18894750.76	18019688.19	17662275.67	17652341.25
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate	22673515.31	20569344.82	20736997.64	21860299.05	22413645.73	21211036.04	9347502.717	8488595.227	10663231.18	10560338.04	10170844.93	9986736.155
Pumiliotoxin 251D	789323520.2	717821853	718291291.4	757192871.5	779146883.6	742753151.4	728838227	772130419.4	803380440.9	789193647.4	805027036.1	775354060.8
Pro Gln His	89610525.2	80238058.47	76806511.16	151036405.7	87570178.54	85678184.69	69266339.72	69451180.45	75113225.82	74312567.1	75285314.16	78956705.83
Spironolactone	26246002.09	23585343.09	23017978.22	24061105.31	24991549.01	22437341.95	10572136.28	10049251.86	12070664.92	12959881.2	13606019.14	11522792.79
Piscrocin G	1071648.209	1343844.89	477680.3802	834467.8706	1143951.316	679428.1502	4840468.66	3378505.292	5271065.792	5471724.652	7257486.466	6390263.466
Trp Thr His	55197978.4	52383366.4	54917154.28	55278006.34	53671184.05	51060258.83	76504461.02	81972721.29	91580302.43	95542786.81	97116356.54	96462277.04
Kopsiloscine I	1695055.645	2655740.888	1551927.085	2432453.334	1694227.313	2066562.209	128510958.2	131676714.1	133269109.3	137032708.6	136687327.5	136561504.2
Centaureidin	5007734.94	4257756.747	5308203.851	6060275.493	5607296.293	6209663.436	7703842.137	8441193.418	8313071.814	9612689.965	10396586.7	10402693.9
Pentahydroxyflavanone	37856278.94	36833311.5	40644937.44	39266526.28	40271051.33	38239550.08	41321126.42	41066619.55	43068467.43	63547291.11	44240572.7	48726524.52
Isomucronulatol	38673932.43	41117543.85	45765619.65	53431169.89	45655298.89	39099583.9	30853377.73	35940361.67	37634280.09	40225151.51	36906683.89	36153266.91
1,3,7-Trimethylisoguanine	2111937.439	2430445.781	2593084.272	2775157.724	1684464.232	2801526.211	1995112.931	2665791.593	2916943.929	3008451.198	3218028.027	2655315.692
Opuntiol	27706741.76	24335981	24650306.59	25364187.07	25820961.39	25894408.49	29069129.46	29151373.17	35961710.49	30274821.24	27937731.98	28371345.07
(+)-Teucriumlactone	14022836.51	11696584.76	11011148.04	14429235.57	12609396.8	12229438.63	13439426.47	12999173.31	14700111.18	15448213.82	13672071.33	15212190.97
Northalifoline	61864492.13	59992343.63	58602934.93	63634639.68	63464339.67	61775107.07	24164464.76	24301671.22	25180191.38	25836773.61	27111055.96	25275172.63
2-(alpha-D-Glucosyl)-sn-glycerol 3-phosphate	19388265	18513956.75	12329992.02	12433811.56	20465118.29	13955914.83	31289154.5	38304216.22	41419835.87	35187657.59	39384304.63	35124469.06
Thyrotropin releasing hormone	186323078.5	178596853.9	179953524.5	187027149.2	189325905.5	185306720	187220732	198904912.9	208670720.3	208393809.7	232163321.2	208273430.1
Viridiol	171977430.1	194099726.7	169324055.9	193452181.5	185122786	166878335.1	97802624	93638616.62	90610222.83	92149526.76	95405622.15	94768345.94
Mompain	10596308.95	11497426.57	10338615.32	6521794.858	10664025.7	9221447.302	12640518.51	12198212.73	13505454.52	14972806.71	13475336.26	11687141.9
Triphenylsilanol	20715769.9	19575830.55	15557117.57	19791059.09	20734850.61	17049463.87	21008165.42	20107293.71	25169150.94	22679044.72	24815210.49	24617991.54
tryptoquialanol	6311524.191	7306350.96	8256572.462	7922541.156	10167076.31	8036762.032	2594750.468	2424353.711	2280410.912	3014155.599	3005527.155	2698703.435
C16 Sphinganine	11953948.16	7822880.448	4053327.912	4225055.939	4967268.288	1262997.667	72431142.22	78402007.21	78025529.45	79493348.31	78097486.22	73121479.47
Protoconstipatic acid	42013056.67	40392626.63	43962270.1	41541029.93	40812363.57	42019751.75	3903176.179	4959554.665	3474486.927	5527756.097	7505558.326	4578427.928
1-Methoxyphenanthrene	415190.4772	455585.7788	237880.2042	473268.7035	151142.4207	744703.5672	258709.9898	348405.6643	590984.0528	428263.7668	646669.5687	585954.6527
Trp Trp	13695522.52	12793498.63	11907176.5	14259171.97	15038401.21	13571506.33	5806801.313	7431937.036	9528884.267	13100149.15	7674405.891	10621474.15
6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione	17036056.37	8398885.986	18050388.55	18488176.79	20256659.37	18889264.76	21840978.75	19561474.79	21791800.57	25389279.7	20613915.42	24149466.12
Ser Asp Arg	8304043.125	8533068.993	9209874.525	10237981.87	10313792.01	9689525.387	6634236.348	7248573.073	7902268.517	7905790.96	8212690.036	8340575.504
4-methoxy DMT	22653235.49	26409333.25	25955294.24	19196902.87	44286925.53	23628570.74	47696361.12	45066634.18	45417843.43	42254527.09	38284094.94	36734858.96
Discadenine	71868960.32	69664914.23	67966584.04	73231383.28	74765128.48	69891991.12	123417114.9	129673640.6	136174328.5	135121828.8	136178118.4	123038845.5
11-deoxy-PGE1	78149848.38	161708760	98939651.19	69588384.24	155037255.4	70858005.88	150586366	157117496.9	85203724.27	167442932.3	164013680	90256087.24
Austradiol acetate	6688154.993	8755992.427	7355375.66	7716010.7	8448000.51	8979719.641	3182683.028	3455520.817	3564444.353	3797069.399	4776403.794	4590705.672
Arg Leu Glu	13670309.93	13534148.32	11661266.25	14213797.15	14720955.81	13647760.7	10727096.17	14280775.59	16464368.81	15869955.31	14778824.97	11450895.32
Triptocalline A	45348168.28	38597279.59	50830323.25	57927816.7	75421775.8	73611155.49	40834840.84	33548856.04	28046715.11	29084013.56	29498787.19	25327595.9
(E,E)-5-(2,6-Dimethyl-1,5,7-octatrienyl)-3-furancarboxylic acid	8265124.855	6152147.251	6939086.101	4990194.555	5142228.814	5959753.248	3408768.287	5165554.2	4961526.566	3597483.694	5448626.362	5136985.405
Calystegin B2	505653885.3	428659273.7	432289835.5	463384344.1	441322237.8	408552617.5	378425692.8	370060432.8	410355572.5	426074332.7	553380864.2	392571273.4
Glu-Pro	16547015.15	17847910.33	16188037.03	17630712.49	18477709.03	14480668.01	9669250.713	9994717.577	10768791.95	11812353.59	13330681.07	10303468.18
Cytosporin C	49972777.34	54581679.14	57354638.56	50936302.76	60957672.73	50164300.8	51742369.22	47525647.15	47080348.38	47466401.74	60209212.08	61496142.86
Lemnabourside	51150155.13	54757215.05	72248265.91	54938819.64	54307822.47	50897826.65	22271431.43	20825456.11	17113990	23089759.35	20083795.21	18967378.03
Manglieside B	117550139.1	113075267.6	109644939.9	118821418.2	119871427.9	113403826.3	37805484.23	40555585.42	42985286.55	44488680.94	44871404.06	43605262.67
1,6,10-Phytatriene-3,5,14,15-tetral	38575616.22	35306380.46	36780483.7	40153648.61	41840295.27	36009554.71	32598371.82	37282580.33	34334901.59	37329033.58	34518474.13	36500259.96
Schaftoside 4'-O-glucoside	30470313.86	30067953.7	29374867.76	32256329.42	32836010.14	32315868.21	19665114.7	21285534.01	23637806.27	22744537.32	24150544.04	23813170.87
Cyclo-(Leu-Tyr)	14625810.55	14242813.41	14001359.57	15347894.71	14860598.83	27813032.89	20991820.26	24445088.58	24306344.65	23071382.47	24890041.92	22984989.67
Propanoylagmatine	3232002.156	6061766.749	5914193.457	3346938.864	5321768.047	3114799.9	5782746.338	6778174.42	7572267.334	5875357.634	6938589.779	6043931.469
Dinocton 6	27462341.99	35464100.43	22152750.98	38899922.36	30065015.89	27193031.88	30173290.62	31404931.2	39256411.23	40459989.47	47701136.33	42497343.2
carisoprodol	11607801.01	11875757.06	11398777.83	12165911.52	12728373.57	11171570.44	1183797.673	1185184.748	1364506.856	934496.288	1859926.804	1450681.387
1-Hexadecylamine	4898809.003	6418776.683	5252052.767	5320447.218	6065500.299	5620973.314	8562138.814	8683295.725	8244003.792	8806346.566	8042238.108	8854742.465
12-Demethylmultiorthoquinone	31441546.17	29235059.3	30049935.69	29791340.28	32293431.44	29608056.41	20463370.11	25365224.33	22987949.48	22480847.17	22864387.58	29459907.72
6,8-Di-C-alpha-L-arabinopyranosylapigenin	57552922.7	56898621.32	55856859.49	56541965.2	58960735.61	54387778.24	47511087.16	49086448.89	50785805.72	51892114.28	51228166.55	52971041.2
Norselic acid C	1462661218	1285336370	1282173328	1271175025	1213226437	1103491629	957876419.1	1039323906	1040227892	1045291352	1067525934	1005552149
Ajugaciliatin I	137530453.2	123632115.3	123744841.8	129674694.7	133787278.2	125420729.3	31304423.7	35746043.96	36972831.08	36789394.03	38324207.75	37550252.16
Piptamine(antibiotic)	5763531.586	5255696.674	5001805.436	5146222.867	5305929.186	4205158.647	6379862.71	6723258.493	6634755.333	7174379.707	6977131	6422930.654
3alpha-Hydroxy-11beta,13-dihydrodeoxymikanolide	23214278.01	20324345.54	20501268.73	22484699.46	24022043.81	20695886.87	17284578.62	18944544.35	20573159.48	21920055.6	21739264.77	21261299.3
4-(3-AMINO-2-HYDROXYPROPOXY)PHENYLACETAMIDE	6860262.605	9394152.237	8040330.645	8087941.719	9101657.837	7649407.67	1825286.184	1738648.854	2028550.976	1461673.041	2499455.05	2262844.226
2-aminohexadecanoic acid	6473169.248	4784343.701	4632947.085	4813153.966	6279650.89	5508200.887	80963057.96	93455613.57	106144599.4	110682427.2	117171789.8	114143896.6
S-Methyl GSH	7858196.815	16929884.93	17268723.54	18635662.51	18107687.99	15455196.9	27619124.68	28944742.8	25986681.24	29126843.58	29976928.88	32143058.39
Fortuneanoside K	19554931.5	19066615.67	10345297.63	20010396.57	21724488.8	18142628.62	7142293.327	10653986.92	8143746.94	10463065.95	12139085.48	6170495.4
Trp Gln Gln	6166194.255	6983155.212	3971781.376	6139353.459	4770511.385	3862026.444	4049386.28	8207647.626	5605532.398	7684684.828	8260304.404	5903442.121
Musk ambrette	2395319.645	2184425.114	2052137.38	2837126.525	2672305.096	2294054.677	2589339.792	2457646.001	2044346.058	1924435.767	2357901.483	2803211.812
Jayantinin	55274673.3	52604381.25	51992350.07	55130411.26	54229003.96	51731732.68	15927079.27	26578463.15	27631201.54	29001223.34	28795922.17	30607399.05
Haplomyrtin	26408476.01	24249482.91	23090267.19	25621597.65	24595664.16	23701221.95	17570828.63	19902575.01	21133627.87	15156117.65	20564987.21	16238315.22
Herbimycin B	785161749.6	590239293.8	589715986.4	741941693.8	1071870451	812611004.1	296248314.5	427851474.2	507456658.5	475225758.8	344452618.9	360907846
7-Deoxyloganetin	31507219.23	34593156.77	31625424.24	36483840.02	41154559.78	35604732.94	28317326.81	33891688.37	24660422.28	31211597.06	37221754.89	42862132.68
4-Hydroxyphenacyl alcohol	245621017.6	188613045.1	224723108.5	229214153.3	236002820.2	192905395.3	240863930.6	248816884.5	264466851.5	264371302.8	374264141.1	252061768
3',5-Dimethoxy-4-hydroxy-4'-(3,3-dimethylallyl) stilbene	20763584.89	21431210.29	19512255.84	21536489.36	23032708.94	21086020.34	23168952.36	27982124.43	20981726.82	28035252.27	25156170.28	26927344.56
Montanol	400027100.2	353386075.8	351599568.9	514375648	422961005.8	518024302.2	67688839.12	71302841.36	74297878.22	72927151.9	79512986.63	74074434.24
Pro Glu Ile	4617232.492	3227111.727	5085213.996	3683821.956	4789959.752	3779955.202	877837.2873	1429225.076	2128584.566	2015705.789	2105766.667	2334681.272
N-Ethyl-N-Methylcathinone	8101903.725	8266678.485	7881384.778	8508816.514	8155991.587	7780927.541	15231629.62	13929846.75	13509092.38	12228068.36	13627361.32	11914183.44
Phe Pro Asn	2708315.449	3153556.12	2611125.673	3398612.929	3144774.894	2557965.995	1274087.602	676560.6479	1370182.503	1258054.788	819961.4497	980469.8566
Oxoglutaric acid	74788137.86	70051847.13	69095337.86	76690492.43	73013281.58	74781009.27	47450082.45	51534458.46	55950419.27	54600103.84	58354907.91	54732264.94
Garcinielliptone FA	22969643.18	24511000.91	21434460.56	23947108.43	26946725.5	26355880.03	34026233.25	25620942.92	53747093.99	36044909.29	35316734.05	33384076.17
Carteolol	7529945.417	6241131.558	6494944.685	6993280.331	6228401.228	6755627.567	27398821.75	28581538.09	29480727.81	30048234.74	30316506.37	29683092.61
Arphamenin B	606567213	546152841.9	545490855.8	585361116.6	592903558.6	550459508.7	479819018.5	531906541.3	531064444.8	553987720.6	553061591	553570470.4
Monamidocin	353568063.9	363919397.8	357864600.3	375534105	376339912.4	361490521.5	139616504.5	143798093.3	154541982.9	159467090.6	155035992.3	153792122.8
Taxifolin 3-methyl ether	6465682.183	6061816.139	5950509.627	6780714.155	7478375.412	7754426.12	3718195.903	3368645.131	4764389.056	3887809.527	3933110.541	3986785.608
Keyakinin B	26408994.35	25856523.34	23331667.85	27783919.7	27031074.02	25304386.46	1535630.872	661145.8977	325935.2266	826646.901	1419507.438	359060.0896
Harmane	2420550.116	2814108.573	3811161.561	2858828.443	3119020.918	2626715.823	1142600.044	1767947.41	1144320.557	656480.7486	898947.7141	1803850.71
Flabelline	3107731.829	2385350.165	2192712.56	2509539.061	2723621.032	3145019.082	3829137.438	4734965.801	5030068.379	2392206.576	3556959.265	5392941.417
brasilidine A	2289333.756	2076274.121	2296006.676	2522136.336	2352349.594	1950388.066	588423.3794	499643.7036	385594.9557	333233.1511	365454.8198	585994.7732
Cudraflavanone B	45502736.49	42371500.9	44297756.97	44021770.71	43115403.98	40389361.42	16395610.16	15597437.6	17313770.37	17333650.28	18766279.93	15718654.8
25R-Spirostan-4-ene-3,6,12-trione	5461455.937	6974396.847	5179300.638	5917454.68	5641467.015	6369841.862	4201680.698	4649058.575	5107440.315	5059643.177	3726524.621	4797795.199
Dihydronortoxiferine I	4253367.078	3999847.486	4149239.602	4337378.514	4435725.78	4487802.06	3665631.141	3478319.806	3187533.868	3664434.738	3731196.318	3655755.55
Crotafuran A	3324372.445	2664272.865	3189572.113	3609437.692	3204343.647	2405141.386	135065.2773	915663.8528	262932.6847	1195688.752	765173.9981	758874.9081
His Thr Lys	47402395.81	70091500.29	77073259.92	72335575.16	46664880.44	44155695.71	31912665.25	53226936.89	53824726.7	35398122.63	39895637.75	36762654.98
ISOEUGENITOL	110639991	124829586.5	111716309.3	110835463.4	108633858	111014457.1	140114583.3	151576779	161994588.9	167244692.3	180803032.6	161413771.3
Phenylacetylglycine dimethylamide	390758688.1	366437079.4	339264393.4	329434574.5	338300017.4	277103032.4	550463214.9	504562746	524860206.4	509549918.6	475294395.8	466735135
His Pro Asn	23443837.19	44429338.88	45067755.18	45888913.7	47252466.06	43288214.93	46841449.41	49169191.02	48372658	50175592.75	20024382.83	27667211.03
Albiflorin	7173223.68	9203961.517	9254960.281	9013963.585	10284639.06	5284159.655	2886705.401	2890701.03	2834270.67	3222374.677	3626275.321	3080032.298
H-PRO-ALA-OH	178581674.7	248092369.2	239871533	265805293	255836233	251510832.6	187874015.6	199543425.5	218788578.8	213625478.4	221603932	202628001.2
Sanjoinine G2	1840624362	1740904124	1689984169	1744230600	1746647186	1685660942	2111155524	2180613494	2353592298	2339844875	2291312908	2303576585
5-hydroxyfuran-2-carboxylic Acid	195681092.6	184552097	185655317.6	203117738.8	192848209.9	197115502.4	126017642	138032287.6	149920403	148413198.2	149567861.1	146474336.2
Creatine ethyl ester	50361619.49	49334298.61	48509490.66	49104450.59	47977840	46032789.79	25581969.98	26034694.79	29097294.39	28993172.59	30025630.88	20612902.45
Dodecanamide	1344184886	1283371413	1241789672	1324895786	1348839677	1259251248	1237780918	1287733424	1317372198	1339798220	1353235038	1355837665
5-Hydroxytryptophan	55918508.3	55059255.07	55362291.49	51236343.16	62130116.16	50867605.48	30997622.73	27323502.67	32888684.21	33339964.09	28811924.68	27574743.75
9(S)-HOTrE	184702854.5	154723351.6	152403623.5	185956453.5	191704732.2	149498405.5	90657930.6	74283739.51	77002823.22	109714781.9	102341116.2	66384029.16
Hymenoflorin	133608966.1	120883229.1	126357240.8	136256081.2	142094486	126876612.2	110197772.3	116129555.2	123646536.6	123866874.4	125077176.9	124598247.3
(3R)-3,21-dihydroxyhenicosanoic acid	443309292.3	384942353.8	367968466.8	428168446.8	455780299.8	428465618.8	631437342.4	776414331.3	863720250.2	936001503.2	831724315	868840684.9
20-hydroxy-fusarin	514768321.3	520263940.3	507511109	550134932.1	560360256.8	522352042.4	451629525.4	494066515.9	520413861.5	527425663.4	541000893.5	543715733.1
Aminopentol	63054430.04	64935105.63	59425920.07	66032013.45	67136971.59	63243408.88	70264530.27	73801696.59	75023567.94	75194802.93	76784939.32	75890383.9
Magnoshinin	3661708586	3464028999	3433383956	3666776363	3887895248	3596748692	2996222618	3141777078	3264619752	3360996051	3342360323	3378795328
Myxopyronin A	18440117.87	18237516.68	18295722.64	19636777.5	22024717.87	18420490.39	21490945.32	24383564.59	23486528.01	23660421.66	23300731.07	22471905.84
Thr Phe Arg	144407297.8	144998979.4	268618783.2	278288358.8	289993767.4	137871823.7	98925644.57	101183809	106230948.8	112802741.5	111376138.6	107694330.2
Epilumaflavanone A	21278155.42	20130594.44	18965903.5	21985486.79	21305704.79	21026909.37	15210758.75	14113084.33	14166924.51	18678741.86	17280622.63	15418510.84
Diacylglycerol(16:1/18:2)	98614562.42	143678717	44137245.1	50961397.07	69644257.07	54932579.9	126396984.5	143019060.2	127247715.5	128985979.8	118810379.5	101838114.6
Casteloside B	6061802.722	6516329.597	7258019.728	5967435.981	5743877.212	5075154.848	2142284.648	2665751.027	2913592.521	2793079.114	3733006.293	2803424.968
Kankanoside C	88750286.98	107398264.9	104677651.8	110129403.7	111909650.9	87521176.85	83657914.5	95568453.73	101265957.5	103025414	93366143.63	103997602.7
methyl 3,5-di-O-caffeoyl quinate	24026255.93	36795790.51	20921773.87	26833463.13	38740856.27	19215365.24	12140964.47	15474256.5	15985009.07	13625838.51	17294203.41	16055414.4
Arg-OEt	225951794.8	214899414.1	218678074	222290150.8	222339053.4	209297658.7	117196101.3	124928041.6	134103866.5	132496797.9	137862039.8	131991770.4
Maltotriose	187341566.6	25564934.41	28599227.58	27458167.81	32570135.46	37331641.25	31076773.54	28647830.39	36744186.93	45932545.48	44927296.65	39995568.73
Ammodendrine	12484697.24	10225136.92	8417593.353	10267028.04	10629392.79	10077399.75	19548414.67	18281511.83	17558330.91	18337303.96	22601632.9	26267240.92
Prolyldiketopiperazine B	1338045.067	1223869.893	647732.7971	1257881.481	469776.2502	849708.8901	2391514.844	2878132.878	1944844.688	2537150.778	2502318.058	2929719.78
Gliovictin	24029361.78	23310082.56	25123407.51	23514746.83	25353786.73	23316754.98	23058769.51	24526507.17	25174848.06	26050597.52	25443891.85	26329710.09
Cerbinal	141872.3225	484262.6491	154163.7261	967712.3608	575587.7215	1204431.784	106765.4429	175323.1763	2718239.209	3048525.982	2769624.436	1024719.024
Choline sulfate	609113207.7	649375325.2	631331363.6	668173155.4	732523642	643191347.8	1033977432	1089898449	1183096714	1153781925	1259018124	1155794370
8H-cyclopenta[a]acenaphthylene	54235013.41	48922668.41	51960827.98	55110320	57686235.66	56691597.32	50178984.89	53423806.34	54570091.04	55868916.89	56011776.69	53189941.14
Irisoquin	5274380.225	5276894.635	4665947.024	4904299.537	8753496.482	4869996.24	5262656.319	6455758.424	6104844.975	4750413.354	9034417.909	7644067.766
(3R)-Vestitol 7-O-glucoside	49761302.33	51142874.42	47430474.68	52875277.05	52573532.58	46733597.49	34528261.29	34449453.13	41923203.08	38825381.04	39847439.92	42797578.34
Quinapril	141420168	144410757	149692162.8	174991581.4	216692020.9	205502406.5	37050325.59	46831042.99	38273179.56	40084775.89	36835888.9	52902411.62
1-MeO-I3CH2NH2	56368874.18	59964972.33	56835042.91	62936018.31	65485514.96	58899151.93	28967176.81	31269591.32	33076273.12	32511883.93	34257879.75	34141939.12
Maggiemycin	34137023.59	32218654.83	26350553.87	34384764.11	35082652.55	24699643.62	14800850.65	14133400.08	19001802.5	19222628.58	17920132.32	19907523.48
Malvone A	17773098.57	20878462.23	8914733.607	17460739.2	19619436.22	15028338.22	9084823.238	8053618.347	7776006.265	8852873.055	8059703.135	8394565.184
N,N'-Dicyclohexylurea	6189043.276	4884435.51	7337405.255	4988676.447	6081707.877	6551881.741	5041746.1	6294280.993	5610967.741	6170480.421	6678458.979	6547345.244
N-Acetyl-leucyl-leucine	4187579.113	3966622.031	4176974.754	4277461.962	3681537.889	4796476.688	413696.9953	105483.2587	545668.637	584880.3965	639199.0666	465956.063
Hypochoeroside E	5946555.596	8559588.442	6046799.091	7302372.095	7445279.61	6684280.235	7912030.92	6100432.91	6956652.697	6698077.577	9326389.357	6926222.682
Shermilamine D	19983293.23	21227401.27	18397200.69	20507093.27	23479572.81	19875985.8	9727193.949	10868029.11	10962449.23	10586183.65	11680359.19	10334895.69
Naphthgeranin E	29180572.15	31587049.51	30899469.16	31431425.54	33482750.57	24210981.94	29979152.91	22465905.91	21729260.9	24150777.15	26322704.73	25613435.51
FENSPIRIDE	64609322.42	68392531.27	63318681.73	62866480.32	68029828.67	50651690.87	89238654.27	91410223.47	95801339.09	92163200.01	83912780.72	84622486.8
2,2-Dimethyl-6-(1-hydroxyethyl)chroman-4-one	25457647.33	22868681.01	24176219.03	24430077.41	23895830.3	21743901.04	16605918.92	18750251.21	20024907.35	21683661.14	17560420.31	20302793.77
His His	71724788.82	68385500.75	67890869.81	67778303.84	74661565.42	70350135.03	62687001.95	71246006.37	72710917.55	68421351.18	72075629.25	70647801.99
Pro Pro Arg	132617320	129271621.2	124257645.3	132410166.2	132571365.5	123633573.3	185125021.8	189639101.6	207210906.4	206583993.7	210997605.8	98870063.35
Mussaenoside	4683756.707	4373929.859	3804548.07	5410634.706	2028069.875	3192056.161	2829455.627	2834181.668	3708126.085	4022232.958	3861510.525	3299396.618
Gymnasterone D	5732342.91	5242346.673	7251237.679	5991424.194	6372570.049	4600489.16	3914575.208	4720697.523	3295846.989	3851939.035	5458373.334	4101905.19
Gymnasterone C	14598134.76	17429266.93	17633428.94	19171708.57	16497045.83	26908305.44	12641458.75	15851490.03	14566965.44	19088533.97	18310299.87	16550464.46
Delta(1,7)-dafachronic acid	62551841.5	57551916.35	60936621.78	58728414.32	53791446.41	52960558.14	52360718.9	47050972.51	51740664.44	52933025.83	54933679.94	49792799.92
3-O-Angeloylsenecioodontol	6029369.572	5384806.435	5115065.292	6235405.627	6883357.765	5861515.813	6846563.153	6416997.365	5610386.739	6570134.9	6697581.678	6246665.987
7-methoxy-4-methylcoumarin	831625.0658	19005713.09	17427680.32	17279284.49	20228855.33	16347711.31	24312883.11	23994057.09	23440651.35	23013649.98	22009444.2	21045446.77
Agecorynin B	27783337.3	27333394.04	24773034.26	24213344.62	24743164.44	24652950.74	28571545.24	28912376.25	26273692.73	29640271.47	30168908.43	31563628.22
20-Deoxyingenol	13513246.14	11418843.53	10807578.47	11478997.53	11756974.06	12788143.6	8667805.004	8856441.762	9080901.856	10565512.64	11077280.8	8458101.354
Regaloside B	4299220.919	6805345.736	3982585.424	5811833.521	6126564.005	5431267.623	4438561.594	4934253.151	5996014.543	4336835.903	4728129.69	4467282.457
Sophocarpine	9024003.453	8686333.14	7859561.617	8371491.839	9919671.175	8707230.121	8513644.34	9177286.14	9531527.436	9839931.317	10240731.85	9597530.829
Hecogenin acetate	53755999.31	50299748.26	111153866.7	74417061.09	57428343.71	54020768.77	32517901.55	36955513.42	33195538.2	37419879	37331063.55	33627373.54
Praeruptorin E	3561777.276	3453141.014	3761183.658	3186147.865	3184204.897	3983491.609	3973366.624	5209166.333	4723998.077	5063655.921	6258713.796	5337833.158
Cimiracemoside D	11116713.85	8882532.518	7952052.977	8590207.513	8628769.618	8189957.651	3443541.377	3809346.447	3890363.222	3937823.881	3756709.234	2820482.701
Ambroxide	12192467.53	12200236.39	8560370.039	11400998.6	11099510.93	6325807.534	6517545.6	6540728.188	10145230.43	9238234.073	10194672.13	6060519.804
Genipin 1-beta-D-gentiobioside	13624326.27	12797412.51	14946685.31	16082467.12	15223009.78	15186797.08	8661073.453	9502781.708	10145333.53	9434841.832	11019484.26	9660585.153
Oxysophocarpine	3022032.87	2783929.559	2892108.724	3401612.158	3567956.345	3365051.001	3202669.222	3165121.699	2879639.541	3273070.758	3395683.304	3224082.857
N-(3-Oxooctanoyl)-DL-homoserine lactone	6939903.153	7250784.523	6443650.745	6591947.941	7257652.155	7175113.12	392751.9998	205209.5029	391407.334	736953.8245	471254.6915	172409.4322
Picrotoxinin	10546501.1	13959674.73	15053563.1	12906546.51	13200003.52	11292741.29	15753204.86	16357848.81	16351394.69	19143394.13	16622593.03	16509942.39
Aleuritic acid	60667469.59	66329774.2	63011289.53	51828623.45	50523583.07	65230440.04	75238942.54	80366276.23	82889700.61	85175491.71	48856335.02	84382241.75
Oxypaeoniflorin	5684658.421	7363148.058	6939611.896	7517110.554	8388402.434	6979342.451	5162202.542	5859625.482	6360235.344	5833598.649	6343549.546	5711616.09
Nortropine	18061243.76	16497165.6	24539123.58	15139219.26	17649921.53	25285487.33	33285182.69	31837755.8	32870135.65	30967416.59	28562283.08	9779866.86
Sauchinone	6407783.543	5773868.506	6344699.498	7223515.526	7118064.754	10732431.79	4396029.329	4650053.585	4659075.123	4697835.865	4525110.507	6137068.964
Dihydrosinapyl alcohol	136778757.4	137578911	130505992.7	138252019.5	145225264.1	139705022.9	189547786	197379890.6	205510068.7	208465568.5	210344798.8	210930992.7
Quercetin 3-O-beta-D-(6''-p-coumaroyl)glucopyranosyl(1-->2)-alpha-L-rhamnopyranoside	3077459.154	663171.2117	1483544.999	2638990.439	2302487.303	1856412.396	1666959.776	2089416.976	2363302.846	2861492.836	2421001.525	2197559.961
2-Amino-4-methoxyphenol	17126599.63	15860260.22	16002299.83	14611453.99	15523696.16	15131621.12	22003342.56	20625975.3	21793384.81	21009971.84	19244491.82	18151279.43
Isopropyl ferulate	664860351.3	661522682.2	666090311.2	737174195.1	746109441.1	720448430.5	648432600	682380787.2	723675153.6	759637203.7	768133170.8	787316396.4
Coronaridine	2480660.816	1958218.461	1763349.998	2546495.783	2369193.022	2540918.108	1135519.402	1131092.336	2013324.189	1796167.324	1379348.266	2178141.887
Mulberroside F	7274865.123	6873532.291	6476078.38	6771445.166	6834703.44	6939782.971	1499991.974	2185047.118	2569542.701	2885409.759	2536156.636	3213019.84
N-Benzoyl-(2R,3S)-3-phenylisoserine	2311618.853	1766581.622	2101282.749	1894839.623	1806635.402	1999201.56	2077821.618	1928458.66	1668997.071	2343816.021	2440976.797	2319705.085
Ganoderic acid G	94621873.68	77733668.97	112427775.5	147954602.7	127839158	122000140.7	55558700.68	46180823.11	47057943.74	50958220.42	38916139.61	50423547.75
Anisomycin	2373055.912	2281757.897	2214987.625	2613758.69	2303765.798	3142866.859	2319749.049	2543388.332	2605688.896	2217268.507	2720351.725	2577947.856
(E)-5-O-Cinnamoylquinic acid	3890248.452	3410160.765	3753830.685	4405115.264	3568151.729	3042992.06	2076137.807	1823033.677	2685054.912	2618625.821	2919690.084	2575428.52
Xylotetraose	1772075.679	1403211.476	1539348.772	1755912.309	1731512.225	2245051.099	3896066.013	3738701.054	3495145.087	4313862.521	4725645.744	3853730.132
Lawsone	13932390.04	13603839.92	13673607.65	14925298.18	14668660.51	14131757.63	15741049.39	17033719.04	16417450.24	18230441.45	17706543.55	18651797.11
Ethyl linoleate	6294872.679	5238040.976	5881835.624	5759493.489	7563245.016	8108997.251	4419752.099	3692947.586	5058705.437	5636836.242	4893090.922	6829537.068
Calceolarioside B	2703423.794	2316669.751	2549108.755	2652621.053	3226203.545	2838369.829	5150231.823	4462293.719	4902275.255	4944101.421	5590865.033	5364124.06
9-Methoxycanthin-6-one	2137716.356	2314405.711	2091094.989	1777083.778	1869282.557	2082399.692	2443179.52	2565838.401	2925516.076	2268890.884	3250617.475	2941596.024
Lobetyolin	203102.8914	674099.5462	530747.8431	949074.0303	519585.6126	1105664.358	193009.9605	890403.0436	1064722.327	1041068.092	191019.4983	1204589.097
Ethyl cinnamate	11049211.52	8810979.187	10593394.09	10270683.55	10063117.98	10320520.37	11540473.09	11027492.42	11829528.17	12202212.79	12924874.2	14131021.27
Dendrobine	1376570.492	1080473.024	697583.7154	1128495.435	1417027.88	1365274.624	1585867.189	1797700.426	1396743.567	1951857.927	1377594.216	1797446.024
Picrinine	3948723.119	3598305.287	3723313.862	3258908.712	4194433.691	4404793.797	3088288.172	3526337.033	3377358.644	4192383.53	3489818.221	3151031.357
Dehydrocorydaline	1416539.834	1900977.473	1584449.058	1593350.029	1844173.866	1698870.785	1118040.108	864269.4497	936402.1433	1155229.993	1020304.972	1207075.861
Songorine	19747941.21	17791998.06	19868533.93	19575364.96	18704319.98	18267482.51	784851.1306	144422.0814	621787.2138	1206521.373	479045.5683	622120.2205
Ophiopogonanone A	16294705.79	19460275.94	19391616.62	20162736.28	3025112.514	17639021.06	21473999.64	23371589.32	23064496.66	20934567.89	21843877.98	24627057.24
Rupestonic acid	9342127.313	10184329.21	8245482.554	9744350.768	11860548.19	9665208.383	8774847.736	7792772.552	8603196.67	9710237.212	10518883.12	9583552.889
Diffractaic acid	80226864.69	70530420.76	71307065.63	80770582.07	77143937.79	70670741.43	46027614.78	48037724.92	49590359.98	57863112.76	59421097.58	50259143.94
Phenazine-1-carboxylic acid	1162110.005	1749658.059	4590587.024	6243662.451	5488585.244	5580237.107	1413367.747	4724243.296	5647721.319	6500312.016	6487544.163	5105113.113
Diacetoxy-6-gingerdiol	139032913.6	121710918.1	112744444	138411035.1	101049413.4	124352238.8	73668113.96	132157943.2	83769447.24	141820358.1	84701629.38	87725120.24
alpha-Arbutin	3705079.86	3080752.262	3923157.067	4471377.577	3208551.169	4409042.062	1800731.96	1788520.729	1980534.87	2096534.523	2491965.973	1283261.82
Guvacine	67636302.63	65723299.61	64869903.99	67884933.84	71618885.16	66807873.44	75484359.48	76396998.56	76169388.26	74862943.88	70835639.06	70067733.02
L-Allothreonine	119465102.1	169581887.9	169004156.8	173068975.1	195493849.8	112423631.2	125392646.3	140202918.9	146476369.8	136493891.3	166605744	136512909.5
Sisomicin	9302819.876	8738818.621	8995912.039	10233202.76	9488794.385	8503042.065	13744404.33	14432405.48	14026709.52	14743243.54	13669599.14	14410008.94
Senecionine	456669.9587	365257.8836	288393.6802	823005.1018	674420.8749	517054.3329	3200812.19	2925286.981	4462340.741	3565860.955	3553273.92	3442576.327
Stachydrine	40290113.62	33403739.38	31464776.21	34921853.29	37034015.49	32095367.61	39906457.64	44755779.01	46749223.01	46853856.88	45950222.68	45187309.83
Tricaprilin	10452287.8	9875232.336	12560915.22	10863913.38	13786817.97	12096010.59	7917441.388	9361130.697	10725060.51	10451951.43	11139461.19	9988850.013
Vardenafil	10015853.59	8900489.905	8189881.255	8552374.415	9277426.209	7934990.296	10349916.37	10292927.9	12256298.23	10956332.82	11227407.58	9860992.837
Retinoic acid	10564835.41	10281935.98	10762835.54	16737855.83	13382470.8	13925916.86	2407158.789	3837697.331	5184865.692	5938648.819	7765158.462	8731053.34
Sulfadoxine	17103354.79	17234493.13	17971578.59	18984994.13	21955621.25	22059120.5	16898511.19	18375936.07	20283945.99	20517522.9	20119383.04	18680754.3
5,6-Dihydrouridine	4405808.799	5526942.499	4964374.578	5232194.615	6836800.711	5697171.759	1393023.42	3683741.523	2352197.214	2388880.68	2840827.044	2716583.118
Ketotifen	5365426.543	5122114.099	4743554.924	4298968.636	4780912.26	4288506.074	4862194.873	4859623.94	4657439.288	5074702.059	5501273.283	4836218.942
H-Val-Tyr-OH	40866594.22	50035145.72	56815140.01	51680525.72	54184965.1	53777252.15	14485324.87	14670190.31	17633160.69	17869051.65	18855863.03	16538425.84
Ethyl nonanoate	8633473.128	8117851.246	12577723.03	17588071.48	19880657.58	18219190.02	8121375.479	14852127.68	23443056.1	23943516.92	27440753.73	20400675.53
Stearoylethanolamide	19603786.87	18937786.58	20955871.78	23677303.87	27553744.1	27964727.99	10500471.03	10105680.92	11710200.35	11433021.91	10562763.01	10649632.05
Biotin	1976724.572	2167635.253	2249885.007	2729992.831	2654420.036	2728340.127	735220.8897	566154.5241	511769.8366	432110.7325	734524.5215	621863.2469
Methyldopa	13407414.62	10442492.9	9842334.133	8450612.464	10694237.2	9152790.383	5541601.246	5113967.442	5137601.175	4951406.211	5145665.256	6075373.906
CV1808	128731129.2	120012344	119838086	125845319	129444760.4	119558553.3	68276082.73	73946379.4	80258077.86	80185094.51	75381663.22	82190112.63
L-SelenoMethionine	3007480.402	2006700.389	1988970.068	1250217.846	1607605.83	1207564.858	402525.5277	798992.689	754263.7722	764012.4397	872066.3126	823074.8971
Sarsasapogenin	53245783.82	52429039.5	62319504.09	80091707.11	73485332.37	81180060.72	32192028.55	47340241.51	46602545.71	55669039.22	50064053.19	44643072.7
Dipeptide 2	11228130.24	9919177.949	9938420.107	10554614.56	10140972.5	9901425.129	4413732.761	4801289.223	4256896.948	5023552.5	5325755.552	5306702.479
Nootkatone	664600.3815	671225.0976	650078.918	709956.0312	751167.2461	618637.1661	548354.6346	638613.6554	710688.794	657000.9211	641024.5792	697205.3503
Tectorigenin	1077783.817	1941809.604	2128361.248	1401006.538	395605.111	1911025.756	1585943.97	1408512.531	1904420.477	1940558.628	1685901.276	1717228.711
Sclareolide	1252381.402	961815.0054	1984151.939	1511812.888	4372536.379	5258416.07	956193.4188	3493338.071	4217342.591	4595995.132	4504183.08	4376947.405
Guaijaverin	13928903.32	12440002.87	12587298.64	13405372.26	13741656.52	12159454.76	1003306.104	1152942.961	290738.1753	1171631.95	353084.2556	134854.4987
Glucosamine 6-sulfate	31163382.01	28303486.12	34527732.41	27481797.24	30361622.77	36435089.66	27621611.37	27887174.13	26118358.92	28303564.67	28643152.69	27191985.86
Omeprazole sulfone	16648750.58	16664792.76	15946156.5	17339407.02	18046665.34	16785314.23	9671289.567	10661481.12	11816223.25	11402421.46	11343012.64	11301918.47
Alimemazine	5244273.626	4597003.128	2735571.996	5547582.831	6303344.049	6376051.335	321321.8638	729625.2587	695181.2031	724798.3432	688182.7048	506591.8981
Bixin	5956203.675	3648697.608	7008970.223	7852726.301	7493160.072	6566086.406	5583025.409	7118337.283	6840901.942	6044184.941	5567300.81	6908526.478
3,3',4',5,6,7,8-heptamethoxyflavone	28039893.77	27661236.69	26948167.22	28257777.64	29572390.09	26011756.53	22659632.11	24052033.14	24307992.94	25791065.39	25828877.83	25400062.88
Dehydroevodiamine	37093414.22	40548390.23	40400875.2	49641195.68	45583306.07	42457891.59	16918031.21	17235891.6	18786220.5	16904190.23	18087267.19	20874339.14
Perindoprilat	300403845.6	248021417.5	246343424	253784083.1	266395886	248908534.5	111477490.1	122531461	128080146.6	128523718.8	131563708.6	124003572.8
(rel)-beta-Tocopherol	42326192.88	23453047.42	33328035.72	46703931.38	59278275.7	28808184.9	27807127.52	59079735.01	59323911.45	58211715.95	55668521.75	28133460.91
Oleuropein	36751791.94	35045804.31	35768155.52	37898145.2	38795418.43	41138416.68	17501454.76	14993840.36	18081423.64	15109994.93	17772982.48	16954666.29
Moracin C	8394834.572	8091075.72	7747928.669	8542224.27	8863255.06	9494086.701	715975.9379	924548.9336	1280533.852	1227662.824	159501.906	1152545.459
Spathulenol	124700501.2	127646960.3	116041419.2	120421388.9	112512942.2	114598893.7	126294566	128836414.5	145546233.2	127077088	125673454.5	126729395
2-(Benzo[d][1,3]dioxol-5-yl)-1-methylquinolin-4(1H)-one	17154789.92	11081323.94	17071875.67	18319103.36	17476688.79	14445646.02	15977942.44	16885754.79	15486700.5	17675522.92	17763523.11	18120691.8
Demethoxyencecalin	8674269.541	7268059.506	7572693.268	11099572.69	7918535.038	7800302.169	8769067.629	10524701.12	8984810.335	12168433.21	7856887.968	8328797.584
Cycloguanil	56936865.14	53988908.53	56992854.37	56445025.49	62364476.76	62137867.24	40595865.61	47654303.3	49935080.79	56969176.12	46492328.47	48160091.04
Gaultherin	21020242.93	18397935.91	20121451.09	23749720.04	19446266.94	17828638.59	14001021.92	16375221.87	18447364.84	17655300.26	6915897.463	15091820.59
Tetrahydroxymethoxychalcone	5701834.307	5182171.549	5792429.067	6084637.584	3459067.062	4878331.855	6806640.404	6708172.277	8715012.493	7393977.819	7205933.688	9511824.676
Physostigmine	5394590.203	5782702.494	5361674.57	5056349.878	6087649.486	5318883.737	4280715.104	4639055.872	4615488.796	4770616.092	4430263.117	4581945.534
6-Fluorotryptophan	1925527.189	1983468.676	1486371.479	2505968.766	2633133.052	2668067.015	2063897.167	1882148.009	3465210.304	2715489.807	3124681.095	3021073.811
Quinolinic Acid	2488144.703	2659599.289	2281282.108	4576410.418	2244388.905	3647118.311	2689374.615	2619791.687	2968033.888	3763664.742	3477842.12	3273371.828
Glutaric acid	5730668.192	6308740.329	6167460.942	6165019.428	6201724.103	5038477.409	5226824.535	5857100.451	6166527.285	6044381.318	6358412.072	6586891.304
4-Hydroxyhippuric acid	16759815.49	16714927.7	17105886.77	15552509.84	18693299.9	15905756.43	3795139.692	4123777.961	4682777.444	4826296.675	4337453.216	3992211.547
3-Aminosalicylic acid	8223630.319	7232650.004	7416898.779	7795799.975	8317797.787	8246258.776	7973833.852	8406356.404	9341490.136	8821112.702	8679488.886	8449370.602
2-Methylcitric Acid	847298.0565	227975.7901	630062.2002	672351.7913	388594.1586	3169839.064	601290.4133	654639.5529	478025.9843	465625.6939	442209.5446	645641.2165
pseudouridine	2647171.605	2933339.061	2968037.202	3040624.821	3069715.895	2412210.448	3361829.634	3463286.283	2904162.282	3949719.75	3455825.117	3674582.694
p-Octopamine	27530753.03	11326165.2	24828945.11	20734650.69	21893677.34	32249060.36	21923456.98	29506070.64	28602187.93	27288835.57	19122053.56	22294454.3
Indole-3-acetaldoxime	43650139.32	40163059.99	41223695.98	43178328.72	45754805.37	41151449.29	26474973.31	30046685.42	27592414.65	30713063.24	28182686.56	28174714.02
N(6),O(2)-Dimethyladenosine	1820064.823	1188181.368	1519954.069	1234386.984	1443245.605	1787090.238	1302099.699	1629426.258	1717409.072	1495856.578	2071572.572	1761075.572
N-Carbamylglutamate	2301920.055	2125648.168	2387279.655	2774792.002	2114720.17	2360649.205	3053909.054	2713571.14	2919556.268	2720658.117	3226149.486	2691732.883
5-Methyl-2'-deoxycytidine	1962427.394	1087839.166	1650367.05	1930248.842	1660514.572	1827304.214	44444.57345	118333.7992	683148.6932	70658.67509	58056.75794	625567.5168
1-Methylpseudouridine	20472974.26	21132790.05	20917489.64	22332111.15	23219995.05	21350027.4	16856606.88	18342731.24	18523929.18	19256530.96	20038098.44	19306682.28
S-(-)-Cotinine	8615055.087	7662292.207	7440958.536	6875979.36	7671154.949	6473852.854	22711509.29	24520252.47	22728493.37	22503519.55	22798548.87	24151237.29
N6,N6-Dimethyladenosine	26171228.64	25317460.07	26660080.63	27843402.38	29029596.69	27942937.09	13459961.03	15833112.66	16023049.08	17331409.73	16961284.8	17132534.73
1-Methylguanosine	9793693.765	12226683.48	11525159.15	12707136.95	13735719.86	9256655.041	7231044.318	7750053.626	8191528.862	8131907.349	7777999.331	7546238.153
Acetaminophen glucuronide	2962736.507	2562127.955	2985866.01	3183492.041	3081718.166	2670343.635	2292128.888	2382275.951	2299034.559	1751986.835	2434350.463	2184387.727
Kynurenic acid	101543952	37517908.57	96243265.98	100771514.2	101656802.8	92798329.56	92369351.45	95723537.79	104575078.5	87638681.24	104656808	104341985.7
L-Carnitine	446137481.7	411321692.9	368463409.5	388424294.8	425193075.5	422851722.5	490491375.6	483731753.6	581371810.9	555050432.2	613164398.7	510669315.6
L-Ornithine	15161529.22	14520940.64	14395257.86	15628803.39	13877840.77	12685023.27	10399682.98	12406944.36	13902340.25	12429335.06	13488487.96	12145401.14
Ammelide	38002394.39	38156404.42	36802784.27	38529394.23	41015020.42	37808069.22	25873865.42	28847769.24	29793821.04	32952433.85	31206206.43	32022347.83
TRIPHENYL PHOSPHATE	1579120.919	1826070.985	1678053.239	1654197.94	1933643.893	1685197.741	1520111.646	1658340.195	1859298.591	1750174.123	2063912.758	2078643.529
Suberylglycine	32195410.07	31571372.59	33156348.45	65179568.18	31356679.32	26710529.43	44305550.22	33797035.26	36561192.74	52346168.7	35932408.99	32931973.46
Carbimazole	1501991.254	2509899.581	2237793.503	3156420.949	3459552.893	2441803.299	2724424.138	3188426.457	2974482.081	3205839.464	3287872.059	4076172.261
N-(4-Aminobenzoyl)-L-glutamic acid	97054672.35	89091919.27	90526147.78	96641770.53	97801754.37	93581197.53	99667349.62	109719522.6	112075902.5	111667654	118345656.3	121013797.7
Hydroxychloroquine	108659742.2	101503583.7	99463433.08	108872308.1	116081512.8	118054241.1	97427112.64	100840003.3	114617744.2	116051953.9	109482938.8	109343522.9
Prolyl-Histidine	7425421.668	8013576.008	6270967.751	9140651.261	7599097.633	7584858.511	329133.1021	1094502.393	1110138.149	923076.2124	1341279.648	1255744.576
2,2,2-Trifluoroethyl	3750227.127	1495822.615	2314920.26	1279933.402	2944086.614	2712970.766	700036.8577	1979667.378	1719921.041	1228809.499	1603523.938	996703.1309
3,6-Dihydroxydecanoylcarnitine	212876261.8	224601952.2	196078220.3	217374178.6	240699588.9	238269431.6	240397919.9	237205241.4	270877624.9	261925376.7	256664891.4	281901935.1
MG(0:0/20:3(5Z,8Z,11Z)/0:0)	45166604.39	42247554.42	39549540.45	40135710.59	47309690.24	27130213.64	11869502.55	12225671.47	13014315.19	12831468.41	14930715.47	12412421.79
Glycylprolylarginine	23080573.85	23899482.86	25207935.42	25764974.51	26805886.02	28213790.79	15399391.78	17231634.36	16437176.93	17802514.66	17091942.37	17505352.97
DG(18:2(9Z,12Z)/18:2(9Z,12Z)/0:0)	314366731.9	155832081.4	219611424.2	124279416.1	117623480.4	108818432	158129314.8	174555854.6	283488444	289605778.9	167847781.1	172629087.8
Deca-5,8-dienedioylcarnitine	15440912.76	12170175	13609827.66	15700133.52	16945780.44	11016027.73	18936094.36	14713341.31	13925005.86	19114797.98	19207841.86	15715286.68
7-hydroxyolanzapine	9935760.902	9677484.669	9890886.366	9757025.286	10646952.86	10185419.42	436230.3589	705037.0571	457971.6533	750116.3471	614045.7542	358977.4138
trans-3-Hydroxycotinine glucuronide	22204975.52	22986498.31	22477812.8	26599365.85	26180280.2	24379268.64	22008764.72	22205674.23	22230310.99	24380318.11	23719639.24	24567692.83
Dihydronaringenin-O-sulphate	4363072.967	8187550.862	10051035.41	12750886.24	14676337.2	16261887.32	4334356.162	13303011.72	25633410.73	51760651.55	64378623.21	63441843.99
isorhamnetin 3-rutinoside-7-glucoside	31887315.67	32222726.88	30644530.1	30696732	37601124.03	35305628.26	16920613.88	20777379.61	15804976.55	18933015.72	19525968.31	19257872.47
s-Triazine, 2-amino-4-((4-methyl-1-piperazinyl)methyl)-6-piperidino-	100108050.1	106844086.1	95052915.15	100553921.7	100832185.4	153329463.5	148206452.8	162194335.5	160517041.8	110370654.8	107667641.5	163853695
4',5,6-Trimethylscutellarein 7-glucoside	8172807.37	9750320.509	8634951.701	10922601.18	9832644.493	11322658.99	7981312.341	7934255.079	9682506.722	8516653.881	8409047.903	9799026.799
Methionyl-Histidine	5958745.2	5145432.695	5878467.189	5675949.801	5746976.248	4860762.662	1997612.496	2475797.943	2844691.988	3921019.289	2874974.258	2096402.103
MG(0:0/22:4(7Z,10Z,13Z,16Z)/0:0)	50384196.92	48087023.12	46604471.12	53031998.9	51792057.49	50692603.43	37983230.08	43232143.44	44267673.04	46407444.63	47118737.34	45804330.53
3-Hydroxyhept-4-enoylcarnitine	3018473.942	2440828.125	2941763.853	2946032.838	2836451.859	2191192.57	729776.4501	914880.56	817521.2649	276403.7899	865031.6237	793524.639
Valyl-Gamma-glutamate	14455667.27	14684243.85	16729578.58	16400338.53	15566134.67	16157662.5	10637098.43	11113496.41	9668431.564	11598812.11	8667868.701	6976038.552
N-Acetylgalactosamine 4-sulphate	12119285.98	11672874.14	11384085.81	13782113.71	15591232.66	10244490.18	11647774.17	13412496.54	15120320.87	13747381.19	14216931.93	13571598.98
3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid	910288.0096	1147984.974	1115820.415	1602623.713	1632352.908	1435137.596	1485068.226	1362181.718	2120921.173	2253337.897	1533806.055	1070403.633
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline	3516514.617	5327062.732	5440878.61	4325435.641	5482242.297	5007376.667	3413946.545	4167326.577	4711938.484	5536189.685	5201484.654	4892445.487
Acivicin	6639463.384	6450210.519	6187535.28	7526251.609	7215018.676	6238616.635	5599196.638	6065164.132	6522804.915	6783954.845	6456048.63	6650199.262
Sphingosine 1-phosphate (d16:1-P)	72431687.24	71299639.08	74582801.03	82874307.59	84098450.54	84728177.34	75098178.87	82245794.75	90647440.33	93376108.19	93880789.02	92311473.6
MG(0:0/15:0/0:0)	107497296.6	102063189.9	103003128.7	107888239.3	123030992.7	105845451.1	52656189.66	52935634.69	58642367.86	58902950.08	58335455.37	61011980.74
4,5-Dimethoxy-1,2-benzenedicarboxylic acid	657619.7952	928342.6642	1028015.143	1195453.573	490871.6581	1766098.148	926510.423	1025073.279	658679.6542	1024291.547	978894.1755	982079.511
Arterolane	1118006050	300917534.6	297746229.7	310052985	1149520924	1077042861	37215181.4	37176118.91	70683188.32	24354417.58	72973194.7	72270731.33
3-[(2-Oxoacetyl)oxy]-4-(trimethylazaniumyl)butanoate	33074198.13	37971633.59	39515497.86	41192313.97	38070083.25	35612795.85	22861312.23	25763565.25	27925448.64	26874980.35	27261825.67	22844155.02
Phenol glucuronide	193364867.2	172581834	178624992.5	187824057.4	178132001.2	225084272	161981562	170312932.3	184625203	187777415.2	195870651.4	180742035.9
Cysteinyl-Histidine	30469290.6	28462987.02	25285085.28	26896974.52	30382431.77	27393028.03	17625854.55	21083994.45	21214595.45	21592204.3	22806428.97	19724066.36
Allantoxanamide	6675292.186	6017671.057	6306489.638	6362916.991	6306226.312	6204259.259	7201581.869	6827943.592	6327661.985	6656753.967	6617644.287	6157961.952
N2-Fructopyranosylarginine	10929260.73	11748837.92	10180652.97	10639097.29	12499603.23	11432777.48	3245022.301	3194388.665	2717102.699	2386488.407	3472753.614	3017942.16
Noradrenochrome o-semiquinone	6877036.852	6569330.308	6626618.068	6647276.434	7284507.522	6581742.243	4610147.439	5031884.02	5398821.741	5996756.692	5024374.517	5568455.232
N-Stearoyl Glutamine	1753626.414	2737493.423	1982188.637	2396247.167	2330093.961	2473409.938	2477641.376	1297244.245	1908493.96	1475679.886	690338.6396	621008.7916
Antigastrin	72873008.29	68353513.06	70167340.95	72529208.61	65072618.63	70540339.11	53793195.56	61335882.03	61015078.38	61381227.59	64073330.68	63368965.67
L-Furosine	42969835.68	35665073.8	36938795.05	42103213.37	39973866.77	34976361.53	29263019.57	29785915.62	31750264.24	32256723.91	31269232.87	29093099.26
Eicosa-5,8,11,14-tetraenoic acid 1,3-dihydroxypropan-2-yl ester	178753504.9	117593329.4	164129160.2	192728856.2	213416163.1	140770437.6	107603694.4	121775662	125507756.5	129105548.7	123968191.7	131120316.1
MG(18:1(11Z)/0:0/0:0)	20532789.7	17749618.19	15334965.96	23709004.34	23082675.14	22056907.6	2491311.265	2953070.735	2874775.39	5719987.646	3467209.181	4258791.655
4-Hydroxyvoriconazole	20704957.36	27021172.09	25381737.33	24618082.74	27219033.94	25021923.25	20177814.77	21051441.72	22410688.23	22474396.28	22709428.12	23545540.49
Etimizol	3628471.749	3602251.044	3347726.427	3929029.649	4162435.12	3836101.198	1789064.74	1876668.762	1742562.898	1792580.684	2055199.022	1757729.671
Etidocaine	10949607.35	10108851.85	9707104.268	10282581.99	10652328.35	10194279.69	11525826.63	13031747.83	12423521.71	13883602.97	12746626.02	13166538.17
D,L-Buthionine	17301883.55	17500717.83	16809857.07	14818795.86	16969165.66	13138813.52	8922317.662	9884908.057	13242371.91	11892676.97	10435781.04	10490783.28
DG(a-13:0/i-17:0/0:0)	10863804.38	11729496.67	9388807.165	11998290.62	8865730.492	10896664.45	5389164.313	7707992.747	9963905.941	13225674.58	10462183.55	9837073.572
L-Proline, 1-(1-L-leucyl-L-prolyl)-	16904962.34	18465556.02	17080304.72	16506367.14	17660509.25	17073867.69	8734015.045	9393603.736	9776831.268	9770171.408	9954986.289	9818810.093
Incadronic acid	2189272.112	2081012.9	1545484.568	2107470.718	1577320.513	1632585.734	1410595.697	1591769.063	1457914.697	1452631.891	1740744.431	2240681.407
N-Palmitoyl Arginine	1446260.168	1451029.705	601910.3025	1457795.974	885035.3894	1944279.354	1402043.529	1005544.278	1494306.441	1638367.711	1520503.898	1653452.258
PA(i-12:0/i-12:0)	65477046.84	62015697.4	61782170.82	67793511.71	70698566.46	64760899.51	69709775.59	77017281.13	79355879.93	83358718.43	82150713.76	80756211.01
N-Palmitoyl Lysine	50931468.05	50778781.32	51956096.44	52486483.27	53760486.75	49049453.15	12614948.18	12681379.23	14530096.34	12142084.79	14450633.95	13674690.79
3-Sulfinylpyruvic acid	2526651.606	2658173.433	2986529.743	2784835.926	3550664.672	5190896.77	2619078.844	3338598.534	4246151.824	3874331.322	3845512.559	4101704.366
5-(Methoxycarbonyl)thiophene-2-carboxylic acid	3290812.328	5533885.751	4711436.293	5450631.943	4830870.143	4820238.751	2205155.644	5482959.867	5447843.506	6121478.353	6429725.074	4814784.787
Alanylhydroxyproline	12658913.61	11799514.31	11340699.52	12236583.41	12732936.93	12646689.23	10774065.79	8834645.396	11236629.24	11386672.84	9508524.009	12983765.45
Threonylphenylalanine	9113124.591	10401005.91	12244168.88	14275146.27	13128974.21	9377119.083	2882962.05	3824356.422	3924682.115	3791822.146	4184847.079	3567268.34
(+)-Sabinone	102451796.3	102207286.7	100549025.5	94608767.05	104061023.7	99392310.07	108891664.9	106275288.9	119203241.5	116214254	116985882.9	110306936.6
2-Sulfamoylacetic Acid	3090465.304	2182074.078	2146542.218	2549592.242	2375888.699	2666798.149	887363.0738	638641.3679	781426.5686	1114729.485	817913.2367	821448.8762
Imigliptin	1782956.342	1664114.047	2151339.681	2553833.512	2570518.17	2166761.075	2806198.47	1352093.337	2362217.12	2696007.206	2501861.94	2538771.65
3-Phenyl-4-pentenal	39080368	42317344.9	41194501.05	45426964.84	41142062.63	40731799.96	36927875.43	37040256.9	44718203.8	43456003.47	52844036.35	46219672.15
2,3-Dimercapto-1-propanol tributyrate	51609391.01	48940663.31	49768089.57	51677085.35	52867911.29	48763829.18	31895244.88	34671834.42	7780847.304	38479819.72	36608300.96	37304756.37
Glycyl-Tyrosine	9327309.039	8707226.671	7788241.396	9372507.575	9522394.5	9501578.773	5243081.318	5335679.231	5795723.003	5995690.69	6818186.901	6637450.766
Lotamilast	7226896.878	4966505.281	7667651.064	8567656.871	9239712.252	7722196.18	5395766.167	6554288.297	6006083.45	6026854.274	5919658.643	7508926.461
Pentadeca-5,12-dienoylcarnitine	4672511.282	4192002.516	4280319.483	4494022.649	5013255.086	3945347.486	695920.0816	750015.3502	298720.7928	725394.4344	419275.9354	483464.9218
N-(1-Deoxy-1-fructosyl)leucine	364895082.4	348810130.2	218977283.5	364259028.5	380614226.8	348124090.7	36195757.85	71698644.05	76654932.61	43378290.26	42118835.74	18622270.35
Asulacrine	48208794.82	49117752.28	47692819.5	51464551.07	54549624.92	50206540.68	37549508.64	38694726.25	40931320.76	42938219.59	43420737.55	43325637.3
Trifluridine	95614951.76	87724885.61	92093358.19	98401943.96	97113753.52	94074492.34	52822106.57	53177876.01	56860382.46	61516281.37	65285947.07	59789304.92
1-Methyl-4-phenyl-2H-pyridine	28559962.24	27402631.58	27429148.03	28497173.79	30122600.31	23450963.82	28976350.03	31100164.84	31534152.79	31089508.41	32273972.22	31668238.91
6-Hydroxy-5-fluorocytosine	12077480.21	11467641.67	12153796.74	11080283.54	13345333.15	11523494.21	4796975.859	6063057.704	5230113.052	4944943.39	5322502.185	6677972.473
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone	3053150.163	2979409.921	3104778.473	3539909.091	3088775.205	3596568.141	3532542.246	3556671.367	3972185.132	3847712.05	4252012.985	4310309.06
2,6-Dithiopurine	12125201.34	16275054.24	15681026.61	16464456.94	17951799.66	16936004.02	16955688.73	17576425.69	19137948.45	19341365.68	18165559.71	14935527.77
Cyclic apt	10849092.66	6684092.349	7781822.248	4946863.085	5908726.052	5736051.731	8417252.596	8340618.464	9016313.207	9940468.902	11637902.21	8341880.32
gamma-Glutamylaspartic acid	16579781.41	15590840.22	16889226.36	15872096.51	15771919.84	16145074.55	3140569.128	1992132.071	3125545.995	2916013.086	3719371.516	1957577.677
Threonylhydroxyproline	7772391.291	6061140.162	6410454.367	7469245.064	7071103.623	6520561.913	884151.1254	1222136.038	1101246.621	538717.3812	332170.9322	929324.8036
2-Hydroxy-4-trifluoromethyl benzoic acid	254693.0542	367741.4711	331347.8751	400967.1341	487428.1651	391888.9443	2753969.53	2055759.858	2242579.724	2835130.595	2764623.585	2715281.705
Corrole	17048299.12	16303015.77	15040114.85	15831837.93	16892070.22	16322858.42	215080.4132	118022.6854	104572.4271	1212310.63	1229364.576	1281183.667
Goshonoside F2	67001424.49	94304599.29	93749832.89	92261832.05	66948050.48	93206182.32	74759775.56	81200168.99	80075630.17	86869415.62	43344332.42	89386171.87
1,2-Bis(diphenylphosphino)ethane	76027712.35	78294845.19	77861842.25	77537713.99	79724824.67	71971881.06	43961233.95	44469484.27	47972878.1	55225970.81	52891639.63	49789338.05
Diethylhexyl adipate	146143491.7	137087507.6	138154458.2	145781541.1	151445748.8	141044361.5	160821270.6	164700248.5	156262673.1	160985341.1	154031298.9	150339065.2
3-Methyl-(triazen-1-yl)imidazole-4-carboxamide	4403050.46	4876455.16	4576611.448	5232336.928	4914850.478	5392635.662	4721814.302	7274500.79	7021794.091	7647841.355	7671191.132	7824077.431
4-Oxopentanoylcarnitine	5675027.479	4184603.884	4788108.313	5153609.109	5726087.185	5741175.526	2962432.31	2997720.954	3576262.09	4875747.621	3150121.473	2942847.174
Hydroxynalidixic acid	2996651.984	2869505.922	2817367.472	2468268.354	2298035.243	2660295.022	1770925.971	1050243.661	1117161.309	974315.2938	2125224.219	1235309.425
Fluoroquinolone carboxylic	2501467.429	1945314.461	1669688.71	2349198.668	2489876.67	2344003.659	1357158.601	1753079.444	1729971.19	2194935.095	1613694.241	2586258.616
Sebacoyl-L-carnitine	10611828.41	10980999.38	12410885.45	14478085.31	16707012.41	14891110.83	17846299.29	13881135.47	13884409.23	13452075.01	14947494.63	13800038.81
MG(0:0/i-15:0/0:0)	28017343.24	27451431.92	24752018.52	24458524.84	31262039.93	26629242.44	23205522.62	21117989.86	24019173.36	22966055.64	34138608.5	30704428.94
S-Propyl-L-cysteine	3272050.355	2826438.957	2771136.948	2919177.649	2920314.734	2804714.409	1638928.426	1655360.184	1394892.685	1633717.205	1822126.731	1629920.278
Fevipiprant	7451043.053	8380185.753	6084794.271	7836758.218	5453647.503	7052311.405	5546813.2	5666266.868	2078683.762	7096421.73	4779483.63	4412859.177
EPIISOPILOTURINE	2729733.174	2666384.536	3209577.097	3103792.481	4369597.694	3024620.429	3294225.179	2805333.543	3400457.579	3445919.934	2869849.995	3196040.822
Dibutyl sulfosuccinate	9155740.379	8472942.913	10392311.53	6578751.788	10388187.25	9595943.233	7426399.817	7989992.712	10548190.09	8413001.105	8184730.022	8462695.63
benzyl styryl sulfone	37739202.17	26537430.41	29348440.5	19949234.64	23009179.81	20926466.88	16737274.23	15727049.06	17047384.35	16572460.22	21591687.95	16761319.97
MG(0:0/i-17:0/0:0)	314697895.6	292945390	296294702.8	323633153	321259494.2	299840369.1	182641704	189037472.2	199350897.2	206100277.3	201028568.6	215236158.1
Caffeoylferuloylspermidine	53473760.55	41203775.46	39164928.69	55221854.24	44081584.62	53779419.54	18549886.05	13982870.62	15945478.45	15814283.95	14051606.82	16496668.31
LysoPA(i-20:0/0:0)	175299335.8	158850878.8	155088722.5	170072499.4	175225990.3	172772795.1	190497887	192160583.3	199934166.9	204881105.7	198964809.4	199929694.2
N-Linoleoyl Histidine	11748488.66	10396543.3	10957481.39	11498766.97	11392937.57	10714943.58	4527471.686	4052321.881	4189707.457	3733707.842	4535397.536	4970026.743
1,1-Dichloroacetone	2811654.823	4347667.397	4082590.84	4239971.996	3747048.614	4055317.083	1958978.951	4304182.926	4385422.177	4124186.896	4931150.519	4145139.029
MG(0:0/18:0/0:0)	30075194380	26823113028	27145122870	30670491871	33505889620	32684884090	45196070321	52629196406	58112228342	59940786446	56369796342	57230923644
(-)-Slaframine	4418680.042	4105638.824	2979209.05	3711470.942	4113621.19	3625347.717	2056353.236	2683564.141	4141771.187	3332140.315	3208378.474	3209389.584
N-(1-Deoxy-1-fructosyl)serine	8853873.387	8403820.091	7447691.611	7856747.745	9762207.429	7821544.019	3653410.998	4138701.775	3285173.234	3658380.29	4539224.941	3296136.03
Decarbamoylneosaxitoxin	34931658.05	36801568.91	34091380.61	39067235.48	38570993.09	36297065.98	28723301.9	31416524.52	35042502.07	36324808.83	34298340.97	33015223.72
MG(0:0/18:1(9Z)/0:0)	6568355943	6107951361	5935240273	6820432282	7396145357	6809467070	1735353115	1890895078	1893449780	1989983569	1971307650	1876278066
Isosilychristin	11903723.83	11847636.61	10471872.08	10612346.39	11427453.94	10906624.66	5235776.483	4964839.51	3057002.434	5430326.84	3846658.858	5368777.057
N-(1-Deoxy-1-fructosyl)histidine	8314855.602	8468539.102	6929233.457	8471890.415	9092179.284	9035739.291	186858.3357	212141.8154	361295.5056	487038.4453	468101.7981	766778.0442
Biotin hydrazide	2016895.959	1735237.181	2341808.553	1630030.034	2849034.72	2664558.468	1052879.101	1446898.951	921859.6776	1036983.524	1175687.072	607096.6645
5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid	12589362	20905895.73	20431298.4	20572955.32	16328342.94	19396417.4	14818673.12	13532551.31	17914435.23	18580395.77	18901706.79	16045186.88
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide	244994.3279	332147.8286	120887.7512	280808.924	245922.5358	103310.0813	271612.2328	87755.70278	189910.3915	381131.4961	475376.2099	229007.2607
PC(PGF1alpha/14:0)	24094533.15	22387158.84	29766250.62	22255674.31	18933454.57	15182715.74	35239260.99	46942389.93	51397521.54	40217662.14	42961152.41	52765253.09
N1,N10-Diferuloylspermidine	136514065.4	136743825.7	129463481.5	136535728.3	144557923.6	128403506.9	21620420.62	21350261.14	23230871.04	24432165.35	23430577.91	24482751.51
Melphalan	4965133.134	5701312.032	6295576.778	5650033.816	5885548.139	6161772.67	1504212.742	2518192.347	1921343.671	1669886.057	1464890.744	1776557.841
3,4-Dicaffeoyl-1,5-quinolactone	17359120.38	16453780.16	16772339.58	16942976.94	15851188.69	17650671.5	9646594.869	10132437.93	10401396.28	9480496.113	10384727.31	11493820.8
2-Quinoxalinol, 3-methyl-, 2-formate	46873841.76	46664974.08	32090310.64	54385306.91	42860522.69	50449331.08	25425011	32230375.04	24811017.91	27917277.85	35780100.84	26359359.09
5-Hydroxyisourate	37410750	33859623.52	33855306.17	34725926.44	35590428.75	34589334.69	36408513.34	37628709.78	37231498.83	38092590.58	36939628.22	35340586.26
Dehydrowarfarin	1759871.473	1972947.596	1659918.841	2329989.159	1739635.93	2135445.314	2171059.258	1502639.201	1895839.072	2798548.069	2161934.859	2490677.296
5,10-Methylene-THF	1655571.678	3046531.497	3055642.998	3039288.373	4461704.276	3759780.36	7554045.19	7789226.952	8134008.891	8586062.411	7515880.508	8008295.135
(S1)-Methoxy-3-heptanethiol	26913291	25621945.21	21953753.21	24745080.16	21965104.8	20088756.22	34076936.39	33464150.03	43447761.61	41540944.78	43693405.2	34204638.96
AdipoRon	140913691.1	131980955.5	128185226.3	135589323.5	136597686.1	122786793.8	52896823.16	56629766.82	59765502.44	66778413.94	60121073.05	49541666.19
Fluasterone	30578616.87	30146834.44	31474018.9	31598676.17	33533732.44	31664776.25	32711238.02	35032692.45	33106213.38	36651491.81	34598334.74	32198289.34
Losmapimod	25983462.63	25475399.04	21649723.61	25949515.38	28142283.6	24572963.36	21933408.49	24851461.17	23357001.33	23730511.96	22927241.62	25039595.88
Lemborexant	59682042.73	59431088.2	66482037.64	70914242.56	64568956.78	66229110.22	34724724.3	36145011.23	44540080.93	44066434.3	43691620.55	45963416.3
Oxonantenine	681137.3009	562658.7534	989609.1585	566773.6886	628372.9528	270481.1096	878889.0075	512507.4275	807096.9093	176706.9107	429381.7065	600096.4946
Diisopropyl sulfide	6681527904	6822244963	6770988114	7167272485	7518796167	9593658360	6700389609	5744687835	6316387940	5851380376	6372898487	8117077298
MG(0:0/i-16:0/0:0)	14870648.4	12784400.72	13401395.92	13728055.01	13497012.7	13365461.87	6824491.179	8157130.72	8992809.392	8894394.364	9849986.735	9545597.429
Juglone glucoside	7011617.082	6763269.882	5588527.306	6170340.064	6535897.233	5891823.978	1646616.223	2682323.524	2045719.041	2371606.089	2492904.379	2295437.422
Cyclocreatine	31319460.56	42677298.95	26082574.93	45383630.93	57226342.4	63947188.3	22350819.37	15342775.5	27384140.34	10629848.9	25061710.23	17190383.04
N(2),N(2),N(4),N(6)-Tetramethylmelamine	4349973.581	144154.6568	3737268.184	8381018.255	10607275.36	5121038.587	1602263.438	1430523.427	14119944.15	16332814.55	14976119.73	10473929.01
4-(Fluoromethyl)benzoic Acid	3460564.071	2844194.058	3510523.067	4223844.298	2010163.558	3820327.74	1147394.012	1462624.422	1408463.39	1836544.476	1694580.626	1059392.563
3,4-Dimethyl-1,2-cyclopentanedione	23148594.65	14568126.51	24174579.81	20996293.29	28088231.39	26722697.78	20011433.65	25891052.61	22465907.47	23979641.12	17213071.26	19307301.87
1-heneicosanoyl-glycero-3-phosphate	54706419.36	54242365.33	58344414.1	87703242.18	106024995	103785309.7	54324046.11	66539935.58	65287397.71	76447184.77	64958520.1	68953119.17
Cyperotundone	77444766.17	69264570.25	70070971.71	75518394.6	76402356.13	75988810.86	67449875.44	82273822.85	85070113.19	78150591.48	76522298.46	80888523.06
4-Chloro-1,3-dioxolan-2-one	1242257.769	1775854.457	1664819.685	2043473.464	2140238.936	1985437.823	1205906.423	1866322.649	2451246.747	2020645.642	2955518.252	2550824.251
MG(0:0/10:0/0:0)	2533184.579	2990877.247	3952249.115	4768359.841	4948390.724	6817602.021	2912996.9	3245078.996	4701820.068	6508700.862	5896532.093	6915238.692
1,2-Dichloropropane	3290586.291	2584810.423	2544357.925	2796502.215	2986974.471	3471693.465	4255617.988	3630613.661	3863930.6	3698140.147	3168096.903	3670519.823
N1-(2-Hydroxyethyl)flurazepam	39769292.01	37321772.68	37488752.01	40189938.1	40269682.53	38529161.09	31309697.35	34899367.53	35915541.55	36875036.92	38116770.65	37526084.29
MG(0:0/20:2(11Z,14Z)/0:0)	8870908.754	8071217.326	9217077.323	7553083.642	7740954.529	6923422.685	1355632.629	1104606.86	958542.4842	835798.0408	1465025.893	1156444.85
N-Acetylsphinganine	2252319.103	1245438.788	2155258.219	2491290.776	2465313.421	1970787.057	4846415.182	4590570.231	4461202.752	3835004.41	4059074.442	2917539.219
Milameline	4174645.868	3668203.562	6176888.68	6681296.751	6265912.242	6302334.42	13455841.67	14114642.02	15004146.67	13760118.25	16280487.12	15940215.32
Imazamethabenz-methyl	28013261.81	26233156.9	67581017.77	120775620.9	145468528.8	155374851.1	22123588.03	40944000.94	84245945.68	112030670	128709316.5	125125785
Dopexamine	159853904.2	149341138.5	154078273.7	164203984.6	162905299.3	155197458.7	3670033.668	2353784.179	3542299.36	4331113.675	4651505.236	3962393.343
Hydroxyprolyl-Isoleucine	5686575.674	4591179.314	4826532.684	4893971.017	5682115.531	4693082.096	1034805.583	1281945.346	1053959.613	1498260.253	1535432.638	1691955.302
xi-1-(Propylthio)-1-propanethiol	41893078.67	39966375.76	37204523.14	40294124.55	39705875.1	36229779.77	14454313.42	16234776.26	16728983.14	18198403.27	16347658.41	15353148.77
Sitostanol-beta	5059265.598	7221253.495	5533788.514	5234601.218	5571946.471	5397811.593	21930447.65	17211767.79	17174823.63	17834447.85	37387278.05	26551948.13
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol	2799674.044	2835548.622	2120514.613	2190158.273	2172702.293	2545598.358	2130116.9	3002407.495	2551551.444	1453934.139	2750508.772	3154592.164
Threonyltyrosine	5045008.365	5942027.502	4199719.512	5652355.221	5342495.158	5260412.907	3841945.585	4536551.05	4562590.687	4354387.146	4394280.853	4327334.144
N-Acetylalliin	1505707.12	2242058.477	1718771.486	1916031.156	2208533.426	2250242.122	454593.0919	831172.6667	638137.3166	684266.1273	1080361.446	682616.7528
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-	29348634.37	28125916.04	37079014.76	30754168.87	35895828.22	27040083.44	12113737.58	12596292.53	18326099.1	20528039.63	20004680.36	15686511.65
Luseogliflozin	29276698.65	28227643.45	27501719.69	28651290.78	32868072.53	29269823.45	19501431.13	20836271.88	18981319.88	21615584.18	20763018.34	23223934.89
Enflurane	2865172.004	3280411.14	2744012.318	3554179.736	3431244.666	3132090.444	2850912.621	3136194.436	3345395.042	3444032.668	3731716.67	3035998.291
Penmacric acid	11018551.62	3725618.726	6530567.738	3959241.824	3830917.277	4299240.467	2736331.658	3173954.001	3182040.909	3605913.258	3496483.368	3122523.734
Fumarycarnitine	5643153.591	4500146.003	4858527.087	4378557.275	5261193.147	5005282.254	2985842.912	3143921.432	2659596.061	3377110.132	3196502.005	3968486.036
Ethyl gallate 4-glucuronide	4293522.386	2913631.771	3322584.762	4181246.641	3387830.895	3162812.848	1313966.03	1360586.655	1776535.378	2321695.522	1525389.828	1417751.063
Fexaramine	89173752.82	75760551.15	78283925.09	85564363.77	87310972.68	79056944.96	63011387.23	66615842.74	79430389.97	80129521.17	77603934.78	77100460.87
L-Glutamic acid 5-benzyl ester	4841847.804	4894269.916	3938497.975	4007158.954	4944046.791	4673269.97	5369698.258	4312803.016	5417721.73	5001753.891	4642720.334	4665419.991
Humulene-alpha	172360015.2	173054287.6	176155303.4	163662997.6	171750057.6	164232710.3	188435369.9	196310179	206761414.4	200327676.6	199920966.5	197927293.6
Methyl pentyl disulfide	26470386.16	27173248.2	24977152.83	26915240.76	30743292.93	26293163.28	9467102.887	10416313.23	11488299.15	11118273.82	10861828.99	9975608.616
Ethyl propyl disulfide	15641617.7	15065799.8	15387967.6	16193406.59	15749471.13	14653095.55	3323515.227	3348179.564	3734692.562	3732123.109	3819864.819	3857439.011
Squamolone	217269146.4	211695561.6	202013197.4	210977223	219200645.1	190409137.5	154963784.1	155763565.9	181099338.4	184578294.9	179814235.8	164871036.6
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione	72204185.73	77718676.8	132179977	101702082.3	96369602.04	153482357.8	125414183.9	85388939.72	146809297.2	161269410.9	166861879.1	87453894.57
MG(0:0/14:1(9Z)/0:0)	14337262.04	14377898.98	17390764.79	29335689.19	26526508.6	20670571.49	11550787.78	13726469.79	15489063.39	19561187.74	24951715.43	16152996.88
MG(0:0/18:3(6Z,9Z,12Z)/0:0)	3837940067	3675621778	3707880101	4749258415	5024560658	4760831658	682968434.7	716938339	743244112.1	785557262.9	732756293.7	691461678.6
Necatorine	1784460.04	2526404.761	4148209.342	6637016.145	6671673.871	6764747.218	1916374.32	4507082.046	6541088.666	9910730.786	10618564.02	10659146.99
4-methylthiobutyldesulfoglucosinolate	4261558.932	3512255.684	3419866.27	3899165.732	3476379.268	3577517.622	3132569.542	3382491.423	3932848.201	3632978.652	3175733.027	4412936.043
(2S)-2-Amino-3-[(2-chloroacetyl)amino]propanoic acid	3148961.209	2791633.552	2653064.69	3192134.581	3366162.326	2811910.924	2468404.127	2839674.61	2949488.463	2801831.02	2463725.309	2335901.944
Lobeglitazone	1703338.95	1397145.15	1704621.321	1489628.476	2508934.908	1322824.71	1623087.389	1396712.236	1072534.797	1330797.271	907197.8111	1784070.13
Benzoyl L-arginine methyl ester	242078955.9	248791493.3	245361256.3	254811588.1	259967068.7	250925033.8	558005105	588994482.2	632196131	622008784	610002791.7	616931018.2
MG(0:0/19:0/0:0)	3930848.183	3031021.626	3649994.403	3617255.784	4141175.791	3506019.712	4613675.769	4816700.067	4721130.303	4862168.001	5051391.477	4979200.692
(all-E)-1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one	3292123.58	3775001.224	4044060.791	3767052.285	4195412.148	3878099.679	2449715.16	3846151.37	3155659.702	3455242.059	3715823.31	4141771.987
7alpha-Thiomethylspironolactone	29015348.2	25903321.67	28921429.26	29247362.51	29620842.14	28681093.19	14208190.51	16050903.74	17052008.21	7973621.629	9521660.599	15286566.21
Chlorproethazine	1450102.382	1068441.022	1602166.559	1846180.383	1089013.424	1612951.164	1058828.279	1175559.149	1235666.811	1414671.258	855808.9033	1219793.646
2-Hexynyl-5'-N-ethylcarboxamidoadenosine	71005878.01	70383152.72	86438452.41	92372453.58	71940876.89	47630077.46	86062194.29	89847249.92	82423159.42	95177933.85	82465173.23	86540951.39
Diaziquone	4323178.02	4174922.56	4651320.785	3926475.127	3964344.637	4197386.026	4576324.78	4379865.313	5641143.385	5519625.343	5891787.428	5645428.203
5-Hydroxyindoleacetylglycine	314856.7648	303647.1021	336921.1277	342831.0428	337081.1446	372803.6832	327356.157	720454.6007	344915.2048	308925.9641	221883.42	381040.7928
Benzofuran ketone	6459332.268	5945981.922	5979591.248	6155883.006	8082764.298	5560191.191	4401410.908	6422391.459	4762513.434	7465605.007	4834454.051	4786143.932
ethyl-4-hydroxymethyl- 3(2H)-Furanone	18644921.93	6863203.491	14416477.68	13342798.94	14245116.55	16830470.95	9781544.748	16652810.12	17456529.88	16343890.15	10921355.29	13037032.31
1-Decanethiol	48491788.49	43545156.26	43186432.7	45871263.2	44645611.4	41767690.83	34092998.56	38023416.66	37859220.51	38064615.55	40378886.39	41051462.83
N-Lauroyl Asparagine	20384309.99	21099291.2	20715496.57	21381103.03	30926169.19	33259107.24	21028332.7	18864383.53	21425857.42	22590667.34	21543324.25	17071407.8
N-Stearoyl Asparagine	63167333.51	73851060.01	73997889.32	62475416.43	64345350.45	64081294.96	719173.4408	2199001.112	180638.3023	897380.3538	1054020.286	682709.1357
Sinapinic acid-O-glucuronide isomer	2866924.961	3539327.194	2585575.073	3994504.436	4311836.411	2104833.486	7373684.095	8514309.988	4459347.401	8764345.208	7306333.022	7962595.577
Dimethyl pimelimidate	13666755.67	12675930.07	12653218.46	15863769.68	13398111.84	14260016.23	40491003.92	46916015.89	43176647.94	47702327.68	44904578.26	52032397.93
1-Nonanethiol	465273890.2	462506415.9	459015379.5	487010153.7	476384501.4	454358776.1	219093791.7	235180817.2	257114998.9	256497809.2	264401208.3	252580235.6
gamma-L-Glutamyl-L-pipecolic acid	28389449.66	26272832.4	26717489.22	31064354.65	29047978.64	29104464.58	22836205.53	22923786.06	24908354.18	23754178.31	27742406.15	29074556.54
L-N-(1H-Indol-3-ylacetyl)aspartic acid	6538726.847	7161564.199	5271449.938	6824646.531	6828750.348	6384563.849	8071935.454	9141901.675	9638322.49	10064865.51	10315658.4	10875920.49
LysoPA(20:2(11Z,14Z)/0:0)	119542256.5	116126612.5	111660079.5	124361569.9	107646762.3	85689874.02	65362333.85	76973762.15	68714523.77	71988930.58	70825996.96	63989271.59
7-Aminocephalosporanic acid	4495012.748	4715259.55	4626961.379	3863679.181	4626338.813	4575149.713	1496767.684	1295222.815	2110533.474	1841206.713	2273005.783	1675390.995
Lysyltryptophan	5907635.904	5459302.921	5222094.272	5671420.951	5384200.078	5316189.08	1325921.924	1541846.342	1726426.669	1186919.065	1668109.628	1402833.101
Paramethadione	30141113.28	27696339.9	28252862.04	29305427.24	30601570.45	26656094.92	25214922.5	27468270.62	27383969.31	28703304.05	26792185	32651292.02
N,2,3-Trimethyl-2-(1-methylethyl)butanamide	749966865	737426983.9	731179799.8	761538872.2	794008438.3	744665089.1	540214258	587769957.9	612082595.5	638310197.1	630219449.3	630836514.7
1,3,2-Dioxathiolane 2,2-dioxide	2742909.043	2013596.046	2197698.539	2646352.408	2328604.959	2513218.596	1759838.268	1187438.031	1569625.736	2188110.47	2027821.842	1392041.514
4-(Dimethylamino)butyl carbamimidothioate	141552025.1	162102951.4	153411475.7	154698616.4	167324533.8	149140720.3	94991174.33	109484674.9	107583399.2	117340272.3	95841212.4	100294651.8
DG(5-iso PGF2VI/16:0/0:0)	181302022.3	185135023.3	140730885	150391759.5	126107045.6	105698501.4	274094505	373044255.1	284334807.4	644480578.1	627056935.3	637671088.7
2-Benzimidazolecarbamic acid	3860316.993	3774443.942	3740639.877	3537222.335	3914311.479	3265907.413	2855830.145	3030219.727	3030145.317	2680381.369	3187156.363	3284978.563
Phenylalanylglutamic acid	2598129.404	1917121.553	2464597.551	2065270.265	2550958.095	1650602.507	3530267.746	3287573.298	3256394.183	3881524.134	3561853.698	2998198.031
3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one	15503197.13	14311338.49	17703028.87	17134823.23	15045996.91	17798389.03	16571045.17	15569714.68	19020126.92	14267473.72	14855364.11	14954511.31
(2E)-2-dodecen-1-ol	350573.4309	267888.8099	351593.3032	357174.8863	304672.5148	571143.6707	271554.35	408526.2266	320702.6264	326384.6114	301673.9094	311029.3411
Hexaethylene glycol	1422509.983	1906449.932	2578824.799	1829278.259	2574535.101	2864750.983	3213644.233	4506007.689	4690543.685	5218631.874	4853167.961	5269114.13
N'-nitrosonornicotine	967784.6202	1041813.944	1279890.552	1537535.263	942253.7885	1090523.897	4187195.838	3867337.953	4333292.13	3860709.104	4022163.542	3616658.279
3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile	4525317.01	3773873.179	4010165.265	5177057.165	5290859.362	3827177.217	7242804.67	6951957.502	8310030.824	7533213.717	7745526.328	8718410.114
Acacetin 7-glucoside	1788509.334	2302088.488	2151784.289	1942144.646	2372303.082	2580979.94	3523544.825	1818165.32	4434416.907	3401057.624	4167830.375	3451204.546
Glutaminyltryptophan	11870372.51	10588933.61	11480324.95	12205194.44	11933025.64	11847917.01	3266507.302	3281042.26	4628005.111	3150243.566	3166707.622	4479597.575
5'-N-Methylcarboxamidoadenosine	60637709.64	59004599.75	61578691.46	64902134.55	73251644.4	60286864.64	48080842.64	48775154.1	56409956.94	51650256.52	53528498.7	51543798.51
Salvianolic acid G	309525.1683	417467.5054	280851.8068	181483.4321	333721.9405	446219.257	368810.8279	176166.8718	127373.5144	647780.7913	125484.2276	246865.6705
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol	47710182.32	46719070.22	46147869.61	54126022.88	49619785.34	47214892.57	44614710.63	47100105.41	51230981.72	51990956.26	54243027.24	51567343.14
Ethyl 3-(methylthio)propanoate	14821840.05	14043755.47	14006793.98	14555110.97	14633819.43	14060141.8	7225525.079	7294453.763	7311339.548	7679868.573	8120247.361	4640999.007
Eletriptan	1604150.507	1041356.403	2476000.94	1622132.676	3570421.941	2919659.388	544857.8749	827571.9024	817242.352	1047733.779	1263935.352	1208434.143
(+/-)-2-(1-Methylpropyl)-4,6-dinitrophenol	1833176.413	2296185.077	1889465.305	1415696.755	2413671.523	2126424.097	6988388.263	6551416.599	7658350.256	7539417.334	7224796.61	7273029.279
4-Chlorobenzotrifluoride	13326356.18	13636565.2	12380833.9	12912344.93	16786857.53	14206949.78	11868437.63	14379976.07	14106232.23	14503442.47	14885993.75	15013836.3
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-	12409917.19	12158463.35	11320113.88	13977830.74	13143177.04	12887658.87	1240067.688	1196269.765	1378628.705	926574.7315	1245834.665	1109680.442
Azetirelin	62674653.63	64262931.86	60797719.55	66634878.3	64945548.32	62100765.84	51178557.94	65723877.47	65761355.62	68753083.03	67969546	69159787.5
6-Thiourate	6707770.978	4800530.86	4243699.248	3356724.53	5273808.821	1413672.237	4627426.11	4126313.225	1555371.419	1035098.888	3872101.12	3413884.134
Tridodecylamine	20924715.32	16421455.98	16352519.5	18169314.77	17207685.81	14243534.48	91183575.82	99145307.77	93217805.95	97604745.61	93894888.98	86675194.19
Dihydralazine	38377547.78	35616848.04	44557203.74	44528393.11	47840526.96	44757091.42	51193559.65	45874365.85	55533794.8	53632344.44	58917048.57	56613737.37
Arginylglycine	1338045.487	2427133.204	1667196.495	1989311.516	1503925.165	2345489.178	2665445.552	2162074.627	1983917.768	1962601.95	2602442.794	2599147.915
Nopalinic acid	10984389.3	12782242.97	12412156.28	14387810.07	14028067.4	14429911.79	8549793.037	9072864.353	8637455.283	9870369.105	9402532.968	9253783.831
Benzyl edta	28509460.5	27637163.93	27570393.24	28513368.7	30993111.34	28594860.59	19264143.77	18969815.6	19860414.32	19650242.14	22390584.63	20818460.3
Dihydro-2,4-dimethyl-6-(2-methylpropyl)-4H-1,3,5-dithiazine	39502124.48	37631924.56	36928745.75	48297196.46	64362245.59	36345238.67	18995510.62	20196668.04	21217524.67	22132759.01	27531022.28	21715308.53
Methyl phenyl sulfide	81419032.86	88764071.84	93157095.17	97262284.33	98857738.38	94756847.46	62772052.38	67030778.07	69990019.01	72176871.85	106639596	69491802.35
1-Isopropyl citrate	323548.2996	329596.2106	328408.0684	367752.6355	377576.1423	367987.6958	272041.1844	325102.0853	346699.2814	292374.9146	283882.1867	354669.9906
N-Stearoyl Lysine	3845221.455	4557645.339	4228853.04	4736381.219	4709381.505	4061152.426	775706.2561	711805.0016	365583.4734	811557.4878	434254.054	885984.8647
Enzastaurin	127901299.7	130926487.3	126460119.5	151780616.6	180907042	167403559.2	95422962.93	97032956.23	103565838.2	105605593.8	93149300.66	109908409.4
L-2-Aminoethyl seryl phosphate	3121250.639	3955141.886	3614789.707	4477895.471	4172928.109	4500594.389	1523383.515	1756871.413	2054586.07	2168059.606	2406480.776	2216490.76
MG(0:0/20:1(11Z)/0:0)	78350246.38	70880969.19	75349095.24	90891758.09	111929708	111150513.6	53089064.12	48275509.34	55739406.07	57293288.91	54355150.75	48376382.32
Arginylasparagine	9884576.485	10202691.31	9548838.982	10567095.27	11820714.29	9096076.059	9148036.288	11761132.48	10854825.99	9952219.048	10964659.92	10442607
4-Coumaroyl-2-hydroxyputrescine	58654952.25	45253505.09	47997259.76	65591584.23	56034509.09	46332532.85	80303114.6	75483115.04	91425078.71	92085089.18	93170424.61	90342653.41
Erdafitinib	68844801.83	78640519.88	73352435.97	82784973.97	81347127.22	62417913.2	45545443.47	48582796.2	50958564.8	55396003.46	79396350.6	51027460.32
Pisatoside	12234368.84	12158630.57	12890824.71	14437711.35	12172393.66	10776385.99	5135452.427	6419539.731	5088168.933	6543912.556	7312722.69	5293740.7
Lipoyllysine	60113719.92	55550158.72	55891614.38	56266857.89	58825231.42	54689910.76	52266735.02	53833266.67	59671347.6	60170837.55	59531371.23	61099495.86
1-Hexadecanethiol	585200745.3	305862207.2	547635218.6	357051963.3	594590815.8	575962693.2	290798547.2	518924986.4	539044014.8	567622992.2	317429321.9	572671415.5
Starch acetate	17334248.54	21728333.81	15764225.94	17855483.55	17466425.11	18518800.32	22470545.94	21662239.76	25603075.06	26839659.38	28506782.82	26195567.57
Inolitazone	13933911.21	12098682.74	12814311.12	13589914.14	14722675.5	12381976.91	8270964.396	10257445.53	10147902.97	10468638.57	10559526.12	10085874.81
4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione	9448383.353	10433553.03	11090676.26	8310093.317	8591533.011	9003270.645	7783378.611	6525292.099	9263929.306	7924720.554	9244275.922	8581754.102
N-(2-Hydroxyethyl)nicotinamide	921999.9672	1033465.121	1468348.833	2031656.932	759465.0956	1329800.916	1389909.937	1484354.048	2144928.857	1649478.452	1769281.073	1688883.689
1,2-Diazenedicarboxamide	71049206.53	67684354.78	64699278.24	69767717.49	74363897.14	71753919.3	50887214.01	53529160.85	55724482.08	60185713.46	58511201.1	57788924.23
Liensinine	377418304.4	295302055.7	374037458.8	456048123.3	498971539.9	394346531.7	245147490.6	261710350	278483507.6	346238102	290487415.1	297186140.9
Ethyl (ethylthio)methyl disulfide	5848946.382	4867008.633	4308237.51	6410312.61	5502755.843	5014429.098	5709710.598	5509301.195	7194711.486	5304023.806	5234022.932	6505632.224
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene	7790546.894	7070901.583	7805246.872	8416312.861	8789342.344	7171592.694	1043590.074	1086550.448	1865036.013	1285880.181	983457.9658	802875.505
MG(0:0/i-13:0/0:0)	189861473.2	179394607.1	179520508.4	190443320.8	196480486.6	187871196.5	160759060.8	173013776.5	166924628.8	175710306.6	179162367.7	177935944.3
3,5-Dimethyl-1,2-cyclopentanedione	54208952.57	36157737.43	53400027.48	57840264.28	59894650.77	53756811.39	47364325.71	49142430.44	50209659.62	52977765.45	51769564.99	51813254.11
(2S,2'S)-Pyrosaccharopine	6086055.194	7481069.208	8219816.661	7578804.139	7446000.433	6062527.353	7712668.288	6516555.523	7731560.932	6445683.409	9479239.295	6144640.197
2,5-Dimethyl-1,4-dithiane-2,5-diol	1634495.043	881308.5944	1558023.596	2181970.266	1801650.385	1745383.453	936445.8691	1075768.014	1258604.015	1315054.024	2320110.397	1500856.82
Heptaethylene glycol	3809214.868	3156140.922	4356218.563	4058456.66	4165370.52	4149993.267	3311605.126	3531579.737	4131935.163	4800408.903	4559922.098	4374581.188
Glycinamide, glycyl-L-prolyl-	3122628.367	2704249.376	3130848.944	2996786.563	3340639.894	2554477.515	2137677.691	3504783.564	3315687.889	3675294.034	4556398.877	2998570.299
NeuNGc	12429622.79	11809514.43	11895896.94	12116866.09	11912114	12403316.09	11703557.85	12323427.63	12788114.86	12213926.96	12360619.83	11855206.13
PA(8:0/10:0)	5543454.273	4611108.841	4791763.206	5301221.871	5904319.475	4563269.891	5635045.637	5699358.272	6305507.154	6961998.57	5584172.891	7338870.907
Thiazole, 4,5-dihydro-2,4,4-trimethyl-	10456090.4	5163405.826	9086531.154	8825236.809	8680068.813	8142502.155	6587001.543	6716798.997	6720998.448	7065398.636	6155894.593	4606786.423
Thiodi-glycolic acid	5373571.31	5611537.749	6637406.285	6817558.197	5943186.419	6649230.683	5906344.092	6747611.256	9754056.12	7414476.593	14106668.46	8521782.357
Norfuraneol	128782108.6	122918821.2	116722379.3	121324320	122883466.8	108406656.5	100697204.7	138387855.4	118678475.5	118718237.4	113605870.8	110595790.4
Arctinol	5274231.443	6032669.147	7308376.099	11590276.41	11867523.2	12563662.62	4776599.855	11368985.48	19954328.26	34475707.68	40115936.98	37750478.68
MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)	131951933.9	142909232.8	137237747.2	159887270.9	156451916.8	169640018.1	114785910.7	123028421.8	113282886.5	113850488.1	125640726.5	109748574
2,4,6-Trithiaheptane	6086569.548	7119133.712	6716762.522	6846900.982	7319498.411	6733156.304	5328866.467	7208949.941	7747304.075	6798931.546	7555100.309	6659503.586
DG(16:1(9Z)/16:1(9Z)/0:0)	29738693.73	23228265.43	1908066.753	426044.5285	1014268.883	8506305.374	18307987.24	30379930.02	22503828.5	19487634.08	39580602.63	34761249
(R)-Ruxolitinib	8919698.63	10665370.71	11961448.9	12840418.24	12410842.26	16140023.44	6845604.323	2881949.645	7447299.325	5595650.735	5263432.536	7754890.266
Mespirenone	95675330.98	99523086.63	135177449.6	104420051.3	143238796.6	101381038.8	61768444.42	71621041.25	68571410.5	69170752.3	80189180.59	71651097.08
2',3'-Dideoxyuridine	5924648.119	751841.2617	5975680.507	6328422.692	7036660.012	6501218.769	2202788.204	2699244.407	2676678.694	3571073.214	3352656.964	3184622.283
Fentin	6924873.432	5791154.274	6864361.232	6479067.791	6833566.796	6431735.508	7281935.729	7849109.435	7522161.88	8255640.786	8761505.687	8509531.1
1-pentadecanoyl-glycero-3-phosphate	28837743.86	19189174.26	19730109.56	29950332.99	28804959.32	29271895.03	26767487.74	40430721.22	42072317.22	42046181.4	29288581.1	40962633.6
12-Dehydroporson	20715770.02	20192710.76	16910546.37	23700381.93	27827904.1	26547390.72	16256909.44	15269473.93	16989885.8	20101692.57	19233644.6	16369752.16
PA(12:0/12:0(3-OH))	10469025.58	9128681.005	9234349.557	8617978.462	9193129.516	10859356.87	13290040.24	13845233.94	15323558.32	19872221.15	17175271.02	16358846.74
colistin	261805350.2	252977153.8	247677283.7	273626109.6	285107995.6	262286608.8	185470754.7	200485043.1	209382134.3	219957245.8	220604851.2	223096219.3
Diprotin A	94656126.98	91554814.67	92816535.66	96537674.8	99707493.27	91992146.01	62328945.89	67174332.97	66943739.86	69054565.84	68132961.87	69474173.44
N,N'-bis[(S)-1-methoxycarbonylethyl]fumaric diamide	9846622.938	9205817.074	10146387.47	11488990.42	9227614.216	9728641.107	1589261.28	2418342.585	2224268.756	1491664.1	4643076.569	1174760.526
PA(12:0(3-OH)/12:0(3-OH))	29697089.93	29607382.78	31944464.65	33225069.71	33571817.27	31432600.67	18922653.84	18653103.71	18860157.88	17079641.66	18349369.74	17936970.46
D-5-phenylhydantoin	3123379.861	3614203.416	3257180.713	2575659.636	3372266.318	3355726.093	1681358.416	2355546.049	3086916.616	3494831.284	3272095.847	1761313.239
Cyclo(4-hydroxy-R-Pro-S-Leu)	19052333.57	20693200.64	21399530.28	21718756.81	22465451.99	19936078.35	15636504.91	16666123.25	16035575.52	16502137.02	16326410.71	17605291.52
Botcineric acid	21592710.65	25298446.66	34486239.67	24003967.73	28059778.55	24595284.25	293952888.2	306937694	314103739.5	321929422	322184019.8	328608221.3
Vicibactin-7101	40929516.69	40567111.62	42695282.25	44647971.85	45704284.28	39946648.43	9974698.619	9655389.205	10370614.96	10679778.95	11894192.46	11304536.54
Pestalotiopamide E	17243043.78	14327242.02	13534509.26	16163929.5	17064309.57	13632777.47	2648248.593	3219525.12	3297454.405	2577354.645	2896130.197	2814557.341
PSEUDO-ANISATIN	49790666.54	51119949.17	47202652.72	55551921.87	49834336.86	53330197.61	62750485.34	58139096.92	55284872.29	62927527.29	60711629.01	59273840.31
MITOMYCIN C	37744611.91	35126682.08	36360604.43	42152940.18	38955812	36235866.65	23949107	28178217.35	26996886.85	27776488.16	27515602.91	27074593.76
methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate	47511634.98	32863105.8	30504270.9	31886597.57	33134688.14	45942264.78	36628624.2	39219368.68	40205420.77	44366870.81	40045397.3	41435896.39
bis-(acetyl)diaminopentane	9045956.019	8219351.131	7637972.24	7456859.781	10946451.57	6148789.797	9657436.199	11032653.69	10193449.37	9630204.893	4677504.843	10143103.69
AVOCADYNE	29933447.41	24366691.96	22487471.29	30900389.48	39193595.82	38432256.88	15418560.49	25772493.97	25337996.6	32685409.78	27395969.95	28122696.3
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid	115916664.9	110542630.9	112557935.2	121017570.8	110449094.9	107409805.2	152282607.5	147473445.4	191404015.9	196554500.3	194572476.2	159739644.9
1,2-dihydroxyheptadec-16-yn-4-yl acetate	61832375.87	59013895.59	49309923.51	67930351.09	66089585.89	64063359.34	57791961.99	56601949.73	63668223.77	64904523.87	69370170.88	66880788.13
(9Z,12E)-15,16-dihydroxyoctadeca-9,12-dienoic acid	146769656.4	138832234.8	137107617.4	142929757.5	149523730	146944075.2	68951351.32	81960453.36	84821703.57	87058547.71	85781424.37	68034698.15
(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate	7162514.914	5877801.938	7356582.369	7186638.995	7528772.22	7861348.998	3414665.448	2766051.718	2396581.887	2528978.724	2989946.679	2993831.655
(2S)-2-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one	38860975.97	39108721.7	43225643.92	43478734.01	45613825.7	45840162.87	73133168.57	109259348.3	115058603.6	65291650.72	115761675.6	115278926.1
(2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one	157563541.6	151731455.2	151869872.6	160223002	167699253	149593997.4	150162011.6	159071853.3	199885645.9	230430332.9	170241108.7	170069784.8
EQUILIN	3948718.879	3259870.084	4028508.498	3768468.492	4987270.825	5117814.967	990140.9175	1241860.425	1599246.908	1311159.342	1672432.768	2452065.258
Dehydroabietamide	11908613.59	11674253.28	12106893.63	12539792.88	16901341.82	15399747.9	5979515.975	6082988.556	7482077.44	6771623.396	6080693.616	7351906.254
Glutamine	44482010.31	44700094.54	40386650.87	46039527.75	42559712.04	43691383.43	14781698.49	17191880.13	18097374.98	19060002.99	18292453.24	17062086.56
tetradec-5-ynoic acid	48054564.09	44118063	44571652.55	48211878.98	46713632.29	45959051.84	44252335.99	44943025.35	48580655.8	50660155.49	48993063.27	49197717.03
Isocycloheximide	496881.5706	445509.0005	682599.7452	564541.1237	523922.8663	783891.0599	336564.473	275125.4748	385195.2849	171578.3034	393706.0847	211846.9918
albocycline	160540509.3	148346998.5	153377346.1	159755057	173033300	157517308.4	116265173.8	120325436.9	126198996.6	129770292.3	133092636	135880339.5
(6E)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol	11345035.42	8666678.859	16696826.62	11633657.51	15414416.63	17064229.2	12346410.2	19064139.74	18860135.11	19025465.55	22344626.27	24884047.59
(Z)-2-octylpent-2-enedioic acid	245337819.6	240868916.9	231402275.3	256659243.5	262871006.6	245844422.9	263812061.6	281094389.7	300691432.4	301723501	300710651.5	304389072.4
1-Pentanone, 3-hydroxy-1,5-diphenyl-	34413063.47	32059893.31	34442141.52	34533252.13	36079300.67	35695371.39	34446739.03	35888153.16	35872679.93	36277223.11	35254080.54	36231034.18
JACAGLABROSIDE B	47697381.97	45034686.6	45841402.16	56888446.08	56261903.31	58339702.68	37394861.53	38194227.28	43686680.71	43522934.57	38577465.82	36788710.08
terrein	9859970.554	10462039.14	9207405.515	9849656.212	10613028.05	7208266.666	14886673.66	14456471.68	14157597.33	13878544.81	13225974.14	13042177.83
eupomatenoid 5	60371698.22	58865472.87	61687736.39	66901601.71	75624590.11	71289519.89	58862363.82	60768009.76	63762864.37	66921295.23	63314357.3	64654847.91
(5E,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one	19368269.84	17565708.44	14448743.75	20155783.09	18833154.01	22197423.03	38211132.62	64365665.61	40938540.98	39492949.01	31473459.27	42366309.49
Melezitose	3164512941	3260176973	3760321414	3230431148	3567782817	3999223643	2098221011	2249562785	2467417893	2503146641	3104712453	2627339640
Melibiose	2756197992	2539957067	2828457879	3044329177	2671731206	3151994929	2057451293	2325501879	2215590479	2309297007	2200947543	2425010283
Chaulmoogric Acid	188928192.1	194292357.3	181549180	210599803.2	218548394.9	216819512.4	90596255.97	96643881	100663536.8	108784002.6	103492048.7	105640835.2
3,5-dihydroxydecanoic acid	4580580.364	6032019.692	6006870.094	6435074.301	6729817.013	5505137.215	6563012.476	3822560.266	4045060.575	6918055.056	6283845.697	6557543.437
1,2-dihydroxyheptadec-16-en-4-yl acetate	20275452.06	13515599.46	1755485.828	9671460.92	18616576.79	14594151.07	2801812.925	3249668.14	6594182.511	9618472.102	11788294.18	9816435.758
2,6-dihydroxyanthraquinone	5074886.546	5400451.88	5612126.855	4748929.541	5298120.133	4768752.946	5148307.241	6396662.196	6110006.918	6565388.68	6461528.3	5866285.195
hydroquinidine	8183760.533	7971493.287	9316211.309	10049987.09	8536026.633	11907162.29	4308255.96	6795869.314	5188484.553	6286650.191	5451713.997	6023361.945
Carnosic Acid	26179724.94	26387250.53	27258316.55	32349524.56	35683425.5	32376290.04	24298277.2	28535776.37	30615117.86	31525204.37	30725963.65	30368965.96
N-(9-oxodecyl)acetamide	35158532.33	33697628.09	32788934.89	36287654.56	37077770.9	35825991.54	28753146.23	30466677.3	31590927.66	31572210.12	31924887.51	32378454.45
D-(-)-salicin	16192756.21	13030302.5	10637752.4	12949938.25	14381167.15	15800055.97	7883758.675	8811108.58	5269525.787	8191760.495	6388048.739	8436722.09
Octaethylene glycol	42173193.28	39671708.49	40550588.33	45295130.17	46624173.65	41973339.47	36711485.24	39034097.58	39317300.73	42602900.94	42319648.58	42515105.48
Nonaethylene glycol	34214643.11	33696851.2	32528181.89	35381191.36	36399110.05	33612521.32	28414319.75	28401983.97	30466542.97	33422234.21	31567957.85	32540377.74
9-Fluorenone	15888955.93	15785169.1	18036671.66	17248478.65	16803935.69	15392285.03	11475156.87	14198524.92	14456833.9	13862106.47	14652496.57	16154351.06
Triglyme	7608209.025	7944243.526	6351849.836	6893767.185	8333351.98	5886946.274	5544467.343	4869362.231	4508478.746	8170611.794	8752109.807	8434184.061
Salicylic acid	298285945.4	259549513.1	271808589.8	272282172.8	278748634.7	248609340.8	315514914	316175538.5	330609571.5	322968919.3	327364947.6	307550405.9
Justicidin G	11088981.87	9883402.544	8804603.465	10796824.64	11085726.11	8954016.954	4563586.401	4559375.952	5382450.496	4649861.878	3993196.372	4533326.346
7-Hydroxymitragynine	175047741.5	163106370.4	159554776.3	175705688.3	193461851.2	181349608.1	48380456.66	49479841.43	60064193.48	59459725.02	59416222.24	62771767.12
O-Acetylsolasodine	26521839.97	26366756.38	26071863.33	28322901.91	24774494.1	29718785.84	45282303.4	54657965.62	50610221.19	47716126.92	49609733.53	48461582.56
Quisqualic acid	56915763.19	54577804.56	53608018.2	58273332.46	59673816.7	54610151.35	73207177.84	75510260.54	83349827.47	83282756.5	90297727.54	86132312.07
Nicotinic Acid	218485949.1	132010915.4	206259064	214470477.4	204773426.2	203153613	168686672.6	189312431.1	207072085.9	217680846.4	159952498.4	161630094.6
Serylleucine	32363546.44	31770474.18	31361812.38	32501962.23	32536767.84	32353386.38	11600656.04	12386723.71	13485001.35	13115880.71	12750164.16	13345814.94
Isoleucylglutamate	13782657.81	12483593.2	12616532.16	13657404.29	14697899.74	13458579.18	2600338.314	2848078.109	3183275.165	2464079.402	3167352.346	3019605.263
Sinapoylagmatine	18900502.96	17801888.02	17043632.91	19156253.53	19221568.52	19578005.69	16178989.23	15770679.66	19948017.68	20052998.12	18546603.68	18590279.33
Ormosanine	7289054.823	6051497.601	6616235.666	6569186.5	5764903.352	5528100.096	9176364.723	8067100.654	4817298.414	8571554.457	7841570.477	9388954.384
Cytidine	5361216.708	5288068.773	4951994.093	5517099.884	5932937.266	5900894.256	5805351.215	6107873.91	6543218.704	6563573.535	6476421.708	6310843.85
2-METHOXYRESORCINOL	150469678.7	138607966.4	138054889.5	140076574.8	144870391.2	127524639.1	171500503.4	172307253.5	180472161.3	173418238.2	167371738.7	162034782.6
SELENOCYSTAMINE	140214687.9	127294580.9	134995480.7	122795194.6	151089133.3	145487062.8	104549170.3	108791871.6	137567648.6	141773483.9	137262311.2	139815659.5
N-ACETYLNEURAMINATE	45279119.09	41115687.39	40537933.34	42840067.64	48455199.14	40528513.26	16229047.78	14800016.76	18390451.73	17301904.63	18054496.4	16988791.4
Alanyl-Leucine	14398350.18	17602747.56	15321480.99	16804354.95	16035973.15	16344123.76	32351126.76	35413273.04	36527914.07	36367126.5	36937591.5	39349250.05
N6-Methyl-lysine	5570599.697	4600805.433	5140868.654	5231977.398	6045649.083	5082493.702	5966472.426	6172754.288	6196670.268	6256062.235	6077529.223	6222718.52
Leucyl-Alanine	30950451.98	32537513.22	29543699.02	31871530.14	31652610.82	30800600.33	10504104.3	13294014.22	12235776.87	13209339.28	12888467.54	13476392.62
4-Nitrophenol	31718006.58	29531701.01	27325037.62	29175739.88	27642434.88	29927106.34	19679287.87	26014043.91	18944772.75	17172285.13	18416206.21	17381330.76
4-(Dimethylamino)phenylthiocyanate	21215762.66	18471776.82	18820266.72	19912242.81	19973341.26	18702299.52	22603316.86	21086145.3	23789834.67	24119884.63	7494704.774	24031814.67
4-Methoxy-2-methyl-N-phenylaniline	18095083.94	18274005.19	19338153.57	16407313.83	20588996.23	18891122.9	946403.2129	927675.7124	1281232.666	1606819.336	660590.2879	710196.985
Chloroxuron	10536652.91	11039228.37	11177954.91	11757829.82	11366555.94	10999640.74	6557147.293	7631183.582	7637225.973	7768098.295	8339999.442	8828467.388
2-Naphthalenol	7957343.445	6988713.434	6789988.214	8007981.724	7254003.29	6513129.806	9820151.146	8764281.225	8892818.53	9538771.51	9434307.167	8674650.056
FR140423	23155185.1	21719227.88	21275093.97	24398381.19	28619424.27	24032488.94	5861186.777	5854097.191	7165187.278	6828764.183	8263748.85	7517204.277
Buturon	38951786.44	38277286.23	77277273.14	92633211.34	101226199	101784951.2	18235201.35	68642598.97	114575423.6	157694089.1	171994889.9	165855119.1
N-(2-Furoyl)glycine	83215273.22	83046541.27	81167617.02	95037198.62	88674935.69	87115754.86	46483847.1	47713826.73	55758057.61	54678764.54	54443131.09	52212518.59
N-Nitrosopiperidine	6532446.042	2422782.502	2402708.637	3033133.036	3500623.806	2566637.027	2040897.971	2448770.081	5495826.423	2860475.815	2553332.433	2579008.518
4-Chlorobenzophenone	3281038.706	3183043.996	3113983.602	3495780.431	3777820.539	3600678.848	3475742.562	3315739.949	2917006.533	3542824.065	3870856.268	2960835.545
1H-Benzotriazole-5-carboxylic acid	12379596.93	11924572.16	12074982.3	11913456.52	12176971.4	12100908.7	8641260.654	9510805.825	9617242.252	10890725.58	10194985.23	9275261.776
Flucytosine	4256175.523	4794812.268	4582948.446	4562930.724	4780330.085	4509954.717	3060136.545	3274352.679	3456451.768	3751363.197	3777667.814	3802170.355
1-Hydroxybenzotriazole	2146608.423	1907177.046	1832310.245	2457510.423	2562574.804	2273259.977	1444549.887	1442145.757	1443827.297	2032991.231	1696128.279	1995744.853
2'-DEOXYURIDINE 5'-MONO-PHOS-PHATE	218754.4729	183940.3503	654449.9546	1058717.993	1143367.767	1187381.287	202606.8029	411634.4782	2257489.731	3055075.429	3879416.154	3870419.144
Climbazol	44102389.02	42316761	38470012.35	41655844.57	46411496.9	44770869.8	39507719.95	44620671.3	46536787.29	50721851.69	44061468.32	42218028.35
N4-Acetylsulfadimethoxine	116411356.5	118585840	108987429.8	129656182.4	110602863.4	117469074.9	97071156.53	92256530.48	96819448.86	115864832.2	116288214.7	112192818.7
Sufentanil	19866088.98	19491724.75	16121825.96	14399499.38	16455350.91	12616919.91	25504191.56	17401733.59	28390461.56	24066452.74	68772693.24	21601981.18
Cystine	3025122.304	2384689.434	1830076.185	1942644.155	2132812.563	1469973.447	1856557.074	2016525.345	2153280.109	1099842.115	2397134.758	2344439.096
Asparagine methyl ester	304699178.8	329687815.1	309876673.2	324224910.1	337031610.6	312553130.7	178429333.5	184647909	221671320.2	208832854.3	206455107.4	207839778.3
Acetylloboridin	12696942.74	11377117.96	10690862.35	5897595.877	14634981.83	10700129.99	5846474.846	6385266.267	5914029.128	5629116.031	6024145.907	6134630.683
Roccellin	64025118.83	41788539.76	43705201.74	62140200.9	41145464.83	39345760.37	37090899	25318144.85	25719665.63	40738184.82	44096994.84	26348634
Caperatic acid	403041906.5	381315984.8	387963772.4	402763637	414426794.7	389445564.5	245334224.8	258668156.3	272115079.1	274431930.7	210807248.5	279724924.2
Tsitsikammamine A	26312267.46	22203897.24	26047968.16	25269133.4	24589888.99	21755835.68	14547958.9	15229335.31	15467767.08	16839138.51	16597092.37	17285500.43
Leupeptin analogue LVR	29800918.78	24988654.99	23995916.52	25341604.59	26296735.28	25205217.28	5714549.48	5142548.219	4451099.397	5627281.243	4759717.208	5444724.681
Cascaroside D	144568229.1	135209618.9	130399820.3	138019515.3	142102254	129592293.3	31824122.95	33393624.63	34270353.49	35320644.4	36706666.71	34442708.92
PF-1052_130138	7436963.402	7839659.462	8151711.825	6636393.981	6853900.765	9228535.45	1445798.499	3305072.485	2974937.557	4697187.222	3591899.021	4333694.419
Fiscalin B_130006	123447782.3	122853916.7	114913312.6	133318625.9	160098145.5	133884358.8	83768122.23	93930803.16	103329481.7	104701636	105865124.9	102050728.3
Balofloxacin	5762741.366	5040247.875	7454925.921	5334898.08	6517946.006	4901881.369	2055352.059	1827296.955	1702213.899	2650247.376	2097654.919	2209446.059
Lovastatin	30266768.82	27519520.13	27699984.03	29682141.91	25665221.61	29212053.42	7713458.416	8616731.623	9158915.057	9875319.463	10138117.58	10597996.41
Sulindac	28934549.87	27835520.52	26766244.78	28024639.66	18016713.82	17128687.38	30518089.39	33835965.18	34063634.64	33647311.71	35486587	29663065.59
Busulfan	322495.8321	156552.3791	133708.0084	845014.6827	312807.1827	296065.1154	226800.0916	665383.7405	1977900.887	3842710.971	5328914.662	5244570.474
Acridine	9765211.802	7705653.194	7446036.603	8347151.104	7468951.493	7710384.298	8227840.582	7620827.684	8297635.241	10565090.58	8842366.083	7882157.375
Melperon	1166895.102	1440401.577	1773613.76	1058578.9	1232277.786	883282.4124	1765513.252	1606440.069	2056690.514	2324515.319	2191252.027	2094055.44
Tri(butoxyethyl)phosphate	19815741.35	23866697.87	27433421.07	24123107.27	39830937.24	36086501.91	627018.6581	738722.6747	1220763.397	1253755.551	2348079.375	1761766.388
Flutamide	1525263.922	1247725.591	1354383.474	1209129.347	1885205.202	1546642.729	454433.0293	801716.3087	864383.0946	304681.3977	521453.9705	930754.3934
Acebutolol	4335541.68	3558075.893	4533333.905	3110006.811	6720732.872	4281299.061	2106366.623	1563729.392	1406267.348	1904654.913	2858645.534	1596439.521
Triethyl phosphate	284642.9207	416352.5404	1253132.465	1640070.166	2010217.653	1367882.559	183622.7374	426186.812	439361.1881	399595.7185	771910.1954	157503.6007
Methiocarb-sulfoxide	6119226.621	5910385.61	6615334.171	7140177.697	6077324.704	7465132.082	3541821.832	3593090.329	3777176.053	3926697.264	4808507.444	7859102.995
Baquiloprim	18626921.02	14498581.29	18020781.54	18507672.7	19286568.43	18166664.94	8349131.581	10551835.34	9649946.648	4273073.745	11596607.1	11551168.71
5-Hydroxyflunixin	10213533.26	8767539.071	9280480.75	9407898.629	10222965.3	9839820.488	15016273.08	16421953.86	16792678.52	17868686.63	16910531.24	18604009.28
Neosolaniol	9913952.684	11899432.01	11798132.51	12711980.99	14694846.68	11012064.35	6897414.926	8002043.223	9051061.3	8540692.758	9460872.938	10683514.16
2-amino-1,3,4-tetradecanetriol	1668668.115	1994509.652	1782674.825	1552464.03	1801225.463	1894288.59	1260694.429	1245013.335	1504380.95	546215.7839	1453833.442	1656417.188
9-(alpha-D-glucosyl)dihydrozeatin	2350363.173	1988757.68	2221444.747	2125866.402	1463058.827	2150384.223	542447.943	896258.2913	904131.9923	861536.4653	1267285.059	1207556.09
Huperzine G	932443.7668	834786.0409	1124770.681	1676002.414	1202002.832	1055080.021	1328579.449	1142409.304	2982754.555	1947564.46	1597429.569	1364708.924
Lepadiformine B	50562855.22	47809051.16	44233207.48	52536471.67	56747360.88	51010622.17	26657829.93	54251543.06	54812994.9	53994083.61	57210275.25	52071407.68
3-Deoxyestradiol	3215910.652	2619486.281	1591993.962	2875017.424	1791121.513	4152539.86	1657306.834	2831239.017	2766401.624	2948024.161	3119601.405	3103661.418
Chloriolide	1548279.499	1266461.176	1532587.835	1575229.71	1509529.76	1728114.629	1027686.266	1164289.435	1209873.471	1128333.659	1218275.945	1400253.274
Gly-L-Phe	14683205.41	18415640.52	15756097.15	16538590.69	23732522.87	19698667.26	8321908.82	10885810.23	8058184.652	9030729.053	7475215.545	7600399.599
5-Formylbenzofuran	30642188.5	18261193.86	23246040.13	19679523.68	27762048.81	27698476.9	25060208.95	29475135.46	29368859.77	30182500.12	23878504.58	26193498.92
octahydropyrrolo[1,2-a]pyrimidine	510969665.6	446758686	436844413.4	503551688	518174010.4	463501072.2	375639094	399227708.8	445548275.9	415894889.1	447759076.1	459896772.6
Oncostemonol G	627218.2644	801754.9932	626136.943	1518260.713	738221.7348	1254453.604	1262117.67	870950.4319	951574.1846	709044.6663	1135862.943	766837.6086
Achillamide	10142591.02	11135711.31	7985802.193	8297255.984	8604795.617	9427948.297	1557936.592	3301342.464	2414285.272	2483354.464	2608836.829	3371716.261
beta-fenchocamphorone	126938667.4	120215684.6	114597493.8	124123643.5	120268183.3	106183078.2	147662593.7	119092016.1	132678476.4	142234996.2	129958040.2	123952931.9
Octylamine	197773158.2	193721960.2	193503435	200881362.2	203363432.2	184521473	166303891.9	177263168.3	179680272.7	186528281.4	182821666.1	179362683.6
Leu-Val-Gly	6891611.959	7789963.164	5205213.349	4951363.486	8549895.242	6837486.164	1925204.855	2285417.097	2064753.716	1816435.485	2083085.659	1980056.544
5-borylporphine	30217323.43	32431564.11	30651122.41	32082118.87	31784187.98	29557381.65	37196470.53	40234342.82	40584110.13	41906165.72	41051703.4	42995369.02
Formylfusarochromanone	3471679.383	7523299.606	3778543.41	5323958.122	5158565.395	4200355.66	4264571.395	3338536.996	1201755.65	5164970.185	4248852.093	5494184.643
Asp Asn His	5651737.966	6408862.987	6821571.687	7566248.255	6542993.094	5992337.272	6008198.337	7204720.931	5005054.093	8055217.704	6526193.766	7391586.246
Pisumionoside	105300564.1	120603862.6	123385961.9	128576548.1	127194570.4	125464177.9	275012151.6	295724323	316574219.6	312584936.5	306758824.6	316619086.1
Kadsuralignan B	5278353.357	5250292.052	4961402.586	7361236.902	7083950.561	5500758.928	2686097.289	3410092.236	2512987.221	4055063.544	2964036.128	4024891.944
3,8-Dimethoxy-5,7-dihydroxy-3',4'-methylenedioxyflavone	14646911.49	13893909.94	14097774	14139806.19	15647232.64	14977133.52	12014172.02	12937374.91	15629463.16	15635083.13	16148726.47	16591390.71
Bakankoside	7407123.38	7442779.544	7721636.537	9072199.138	7558375.952	7226410.773	5229186.143	6422935.898	7303079.94	7327394.867	7821644.801	6678775.963
2-Hydroxy-3-carboxybenzalpyruvate	10556302.24	9322787.593	9337993.609	10218161.48	10550810.26	9908333.317	28340294.59	32201710.28	28684266.95	28031129.81	26790752.4	31079723.61
trans-2,4-hexadienal	12667035.97	11491625.34	11456004.08	18978308.48	7659776.447	9038359.723	19161954.26	11925539.55	18754010.35	19707506.35	21338019.61	15048190.54
Diethylpropion	732437.6477	1548840.548	1069291.14	863501.3625	1035079.197	1215712.271	1534141.151	1850671.305	2463715.029	1607264.638	1520313.131	2257492.023
(R)-8-Methylsulfinyloctyl isothiocyanate	19103664.83	18172665.99	18528447.69	19633846.56	20956606.18	19325897.28	5437925.849	6055387.54	7320703.018	5753778.486	6756586.021	7847474.219
3-(1H-Indol-3-yl)quinoline	3622054.783	2577059.683	3548314.831	3527453.438	3652386.584	3547744.537	3584510.604	3381401.93	3476588.943	3858757.485	4229320.493	3657252.162
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide	15677941.95	16158049.45	15585496.08	15013024.57	17250012.09	15501041.79	15996390.16	17556453.2	15962824.56	17103010.78	17682922.96	16230524.06
Ser Val Leu	4180216.402	3095547.57	2647527.22	3552351.247	5247844.854	4552068.424	570094.3763	626611.8797	1159643.457	616942.8711	610141.2121	325143.7472
Anhydrolutein I	6504188.156	3292567.795	7833055.394	5622900.039	5168159.481	4172611.323	28153931.89	36097644.51	32867024.55	30228350.73	34554488.82	34552525.17
4beta-Hydroxycholesterol	93468235.46	43440083.72	29029072.52	51727458.9	83751115.45	73739210.33	116818544.5	78642223.42	80945550.98	86344529.83	65738034	86761273.34
Ile Thr Ile	106619548.7	122011672.5	141442763.6	139750011	136653593.1	149454303.2	157016658.4	146913828	148045714.6	143788382.4	138648155.6	142241704.1
Asp-Trp	2876865.216	2424150.69	2435339.682	2408341.742	2928215.801	2991862.965	2035016.901	1679843.68	1955243.379	1720938.458	2194402.708	2105226.606
Stemaphylline N-oxide	3834131.418	3138481.205	3092651.57	10883100.52	3234971.086	2404604.313	3799168.354	2202569.878	3461727.413	3457431.116	2604346.045	3212267.215
Gemixanthone A	68435483.81	67494147.56	68226902.44	69821808.16	71368388.49	64414446.82	22611782.81	27728961.38	27259311.92	29200383.33	36496697.69	31355163.67
Thonningine A	4500934.337	3748987.237	4436094.406	4185671.32	4853455.222	4445928.996	4191460.504	4899928.056	4346956.174	5024342.33	4709423.155	5452884.063
3-hydroxydecanoylcarnitine	5960086.283	5656297.518	5447788.405	6060448.128	5691483.318	5508793.246	3546836.711	3950121.584	3940635.202	3925516.651	3643737.829	3931966.617
Cardiobutanolide	39981963.76	63446305.64	25398486.09	39507943.97	40577385.28	38296094.33	23587899.06	28698830.59	29929835.33	30886741.1	28624948.87	29117906.8
Lys Leu	7618827.803	7636468.218	7488952.376	7501450.038	7517267.359	7646791.068	1258827.157	966047.0764	1066715.586	1482380.447	1608810.098	1371966.096
3-Tigloyloxynortropane	8774919.417	8036950.536	7280982.659	8128169.236	8433327.388	6912927.585	8536036.501	7202460.199	7918034.062	8322809.842	7127085.13	7883069.121
5-Methylangelicin	23675724.13	23835073.1	22738116.61	25159719.71	27367511.07	25398028.11	7130685.181	11233368.25	11827774.21	11690330.98	11585650.36	12553002.96
(2-Naphthyl)methanol	47711946.71	41877881.82	43690030.59	46174146.91	46654082.8	41180102.04	22436598.53	19874248.18	24020744.3	25280170.21	25524376.99	23272196.86
2-Naphthaldehyde	11576278.85	10628648.2	12055320.01	11458477.42	12286001.47	10034866.84	4203405.291	4692748.133	4707587.348	3203234.164	4519312.316	4337521.935
Cryptocyanin	4134916.555	3024588.433	3833324.77	3847231.77	4381960.02	4367957.275	1851242.864	2323195.26	2073799.428	2017197.73	2571852.732	2032881.286
Spiromassaritone	14836213.07	13808793.58	14155564.49	13318831.4	16623883.1	12304939.08	14226184.82	13910731.91	17863100.39	16049178.74	17287069.16	14619321.47
Precocene II	5181060.165	4148918.468	4085183.081	3577626.787	4518574.077	4196489.682	5245674.281	4454850.299	4655785.237	6902996.638	4633666.39	4257943.273
4-Methyl-3-oxoadipate	8445507.89	8614185.748	9471310.239	7770145.641	9072684.934	8214395.654	7805216.204	7984548.221	6405129.001	5624639.796	8690931.15	6778688.214
5alpha,9alpha-Epidioxy-(22E)-ergosta-7,22-diene-3beta,6beta-diol	9553968.204	12205857.77	15560111.79	17954194.53	17260422.44	18112707.49	15169776.41	15629657.1	14202790.8	14260610.24	16413099.72	16844564.64
Ac-Tyr-OEt	11821945.95	10008094.98	8296126.622	8817538.21	12529499.6	11322839.94	12547733.33	14895752.75	12645083.7	12332513.2	13000395.53	15328762.59
Osmundalactone	111873712	80903305.68	74858665.15	113827437.9	77165444.99	72941750.61	149224073.3	131883046.5	158124896.2	133807591.5	164448092.4	155868377.6
Caloxanthin sulfate	39383150.57	33709100	32313168.03	34912868.23	34698906.7	33688066.15	7082130.467	6859337.472	6849914.688	7433003.022	7736977.517	126764.5687
Oncostemonol F	8913825.052	10668848.93	11189806.93	12375365.01	10730061.52	10839154.63	6624180.281	6457646.678	6671854.441	6914671.811	6188686.169	5020361.476
Kermadecin E	130054307	115748913.4	114305132.4	116616215.9	117834455.4	116270793	8946731.054	3793756.953	7028982.414	6258298.311	10014853.91	4181277.351
Trp Phe Glu	10256056.42	11622527.22	10695021.44	10674069.54	12771417.2	10921030.72	3978890.673	4321283.017	3376837.826	4579713.149	4972435.152	5572728.407
Broussonetine J	117180088	118256871.9	111409685.2	119251566.4	119493813.6	101794963.3	1022583.311	1740580.012	1226964.7	898754.0542	1920565.07	1646346.592
Acanthovagasteroid A	9853451.024	8732581.469	9492407.126	9429841.331	6591271.018	7794373.344	4418841.949	4196496.251	2126191.783	2185939.087	3419405.846	2154459.952
24-methylene-19-norcholesta-1,3,5(10)-trien-3-ol	8014808.76	6457661.744	6150067.442	8226232.89	9208965.507	9100389.618	3650976.115	6483972.414	7252687.647	4584471.289	9048486.341	5931486.297
Gymnospermin	15591223.79	16191998.82	15159260.81	15523098.24	16947767.67	17281600.33	20405390.2	21384277.45	22351636.52	24870367.3	22910115.27	22689205.73
Brianodin D	20756377.5	21729311.67	22448377.92	17091136.59	22424718.33	23100721.94	11841297.38	10827117.84	14230822.43	12183162.92	11901714.39	10770980.38
p-Benzoquinone	266824488	249007998.3	251319382.3	274237413.6	260120835.3	249168251.9	257587830.8	348681110.5	373643518.2	373666908.7	296854161.5	375339493.9
Dictamnoside L	8813170.36	9470114.255	9175722.697	9879692.512	10147566.25	9654695.187	4083690.196	4922714.303	5766300.828	5200317.27	5643772.706	4158124.752
4-Guanidinobutanal	97308352.54	95475581.71	62865698.79	55001324.78	80460857.19	52917486.35	55345597.22	56890250.12	60921427.12	38237742.07	34389604.98	33243733.29
Thymoquinol 2-O-beta-glucopyranoside	1862699.219	1163911.378	1836848.616	1696270.54	2092302.185	1770526.141	5109511.116	5384648.45	4638902.067	6326080.493	5281662.015	5480670.334
Neurodazine	7572083.653	8708752.624	10523857.4	9647465.476	9862199.97	9584835.84	11182065.79	9090409.065	11005076.07	10602147.08	9068636.402	10363320.3
Physalin Y	39666891.08	41251741.56	40489963.24	46450981.2	55235833.77	49249052.22	13136200.01	14420136.59	19800656.83	17587287.25	15610249.35	16612660.47
Memantine	4966500.455	4704281.927	4997361.93	5139948.257	5284293.128	5122876.638	1965820.852	1793568.764	2507037.599	2747648.942	2265732.815	2745962.516
Pedatisectine D	16657516.56	12227936.14	15017402.47	16594107.97	12693929.88	15765427.79	8010961.864	7569360.6	9668563.087	8883885.721	10065449.93	10040230.78
Longiflorone	3219918.85	3246333.495	2792366.505	2461540.819	3205317.481	2527192.082	2172976.436	1977214.668	2674743.03	2547554.591	2776000.24	2042366.855
8-Methoxykynurenate	15275620.45	17699330.02	21352102.13	32689637.68	19413979.96	27513221.36	32796168.56	25652983.72	25060609.88	31980354.3	27025395.13	31349778.9
4-(3-Indolyl)butane-1,2,3-triol	3145201.545	2966969.633	2661545.77	3520123.339	2877079.97	2544143.54	3265582.301	3234273.643	3164038.481	3273967.774	3685121.857	3462961.149
2,3-Dihydrofarnesol	4547087.977	5302479.955	7122664.526	7303645.203	9609821.904	8542432.22	3815163.101	4165702.741	5726783.124	5734915.282	2013727.414	6899400.856
Andrachamine	3019721.24	2726860.166	3125403.682	3076445.124	2718708.76	2905934.512	2561127.986	2396138.472	2244792.305	2616563.506	2470415.206	2632675.835
Heitziamide B	6607628.001	6365775.166	6947243.112	5495141.015	6326630.044	6049045.521	984495.0827	896043.5903	477150.3617	503761.14	1144158.551	812488.3397
Harzianopyridone	7068515.417	6949587.828	6732866.877	6375603.27	7046521.848	6982857.574	5794134.53	6158798.559	6744045.912	6677834.597	6754242.929	6470704.371
Prosopinine	8043634.082	11660811.47	10801495.89	8611254.617	7299937.894	6548775.261	6379825.114	6190490.389	7336197.059	8125123.932	10835364.8	8352363.115
Sarmentosin epoxide	36339512.28	38671287.23	39052855.2	39236990.11	42659009.07	38811379.75	10643266.09	13216684.92	12484825.56	12677599.18	14292401.54	13618709.11
Terezine B	24543767.98	25287557.78	23702334.87	24876557.81	26761365.58	21847506.19	22739910.88	24692002.24	24757062.74	27232346.64	27243219.82	24953293.4
Sesbanimide A	73538831.3	72282628.81	72297187.31	74221497.31	77605967.81	74024981.82	13694812.13	14419751.93	15072387.61	15458174.19	15774404.37	16092079.7
Antibiotic DOB 41	17734970.97	17292798.26	15756205.41	15655666.83	15232986.09	15190721.54	7769009.128	8184456.628	7951945.35	9049688.955	8390065.267	8344713.687
Trovafloxacin	16681693.01	15247888.72	14110032.96	15950424.32	18259890.59	15073267.62	14241340.58	14247564.51	14826618.84	17889623.7	16524315.59	19878789.38
Fumifungin	9568340.751	10497929.47	8924719.924	11324337.27	9965607.873	9651634.595	6845705.149	7117055.29	7372772.841	8025422.54	7861176.983	7572385.982
Hygromycin A	4892043.728	4423761.197	4264890.507	3832548.308	4207406.57	4021658.247	576930.3094	1089323.408	1670770.278	1130668.658	1650366.606	978328.8746
13beta,29-Dihydroxymilbemycin A3	34365229.61	37428553.46	38948973	40460015.61	42800015.72	38780813.23	54904546.56	56085593.39	64361975.98	67397573.92	66037712.87	66239667.9
Cyclomaltodextrin	118081187.5	110676671	110929289.1	128230328.1	114769115.4	113957763.6	118682785.4	124084615.8	141852290.8	130439192.9	139048645.4	128814934
2'-Hydroxy-3,4,4',6'-tetramethoxychalcone	10088097.06	12911158.91	6398845.484	9087568.951	9095347.138	4395322.983	1628111.82	2465855.779	34692790.77	9195574.681	4162909.267	3073502.687
Esprocarb	3531689.834	3924809.031	4403348.113	4241512.267	3633730.105	3886313.012	5141908.056	6152698.096	7008672.852	7382779.732	6100945.03	6035518.579
2-Dodecanone	495915.2055	445474.6386	422247.0367	505536.0625	491829.4954	583090.555	376715.1427	446396.0291	449054.7363	438776.7734	428185.8686	485459.0011
Lycoposerramine A	10392068.69	9682910.442	11025530.92	10127665.95	10188300.74	10655736.86	10173562.55	7659640.537	11396043.98	10496073.43	12214393.08	12669145.43
(-)-Blastmycinolactol	9378828.661	8710718.225	6483345.673	9618967.293	9707242.551	9289399.94	7482562.898	11252485.25	9407398.215	7631917.296	11062376.27	11885895.15
4-tert-Butylphenol	25209874.8	20531633.09	18642454.88	29113748.75	25032295.45	18545218.79	28027067.14	20784046.91	27002243.22	31969408.92	28498251.13	25813062.92
Izumiphenazine A	7385427.137	5620337.802	8201842.85	7394015.832	7501548.469	7945638.028	5190814.017	4547100.818	6751814.173	4801983.766	4781981.302	5690462.372
Spirostan	5317641.491	4161256.308	4336910.012	6357037.57	5892519.923	6659001.394	9499339.464	9114976.014	9097853.596	8585983.351	10161407.08	10549696.2
Eicosanedioic acid	29960991.8	15461983.18	26261230.06	29103238.83	19210179.75	16755358.92	11305140.41	13169934.18	13223416.4	8240046.874	6952337.784	15065568.37
Crenulatoside C	4689121.304	5396323.722	8899804.028	9953799.888	7096906.803	5471718.304	4101160.522	4183383.899	5111769.391	3059765.08	4365005.752	3432701.317
9-[(methylthio)nonyl]thiohydroximic acid	28718863.03	31124209.67	28138315.94	29425849.69	27331146.19	27875226.88	18558328.14	16284715.41	15582406.51	19999149.13	18342026.76	15861678.1
3-Hydroxy-4-(3-methyl-2-butenyl)bibenzyl	1543395.94	3876660.058	3367163.572	4508395.253	3420961.948	4251963.903	3988626.906	2859707.02	3126013.512	2557611.731	5036385.235	3281094.731
Bistratamide E	5899949.376	8235386.562	2844636.378	4740037.141	5564252.688	5570959.894	1631861.705	2579293.533	3611963.904	2326212.66	2268069.771	2828338.41
3beta-Hydroxysolanascone beta-sophoroside	3512242.173	3726551.361	3015599.303	4267646.02	5051649.771	3362283.844	5173772.437	5381561.613	4011494.308	5850894.048	5306342.556	6188852.886
Thr Glu	10361453.29	8435273.777	11608111.78	12441766.31	12149738.24	13080360.18	8035178.799	6903538.514	7983924.958	6897203.253	7169677.322	6611610.054
Posoquenin	4518942.553	2780566.612	4278854.173	2610746.749	3585457.587	3883512.554	4308901.287	3241138.343	4340939.69	1728722.714	3844370.565	5580521.321
Abacavir	155601371.9	154480614.9	145422503.5	152440488.5	165241123.9	156134950.5	159465933.8	172429158.7	170217065.9	174295674.7	179649356.2	177391554.1
3'-O-beta-Glucopyranosyl plumbagic acid methyl ester	31031420.71	28229521.89	24630782.29	21093191.67	39768248.64	26996264.69	8376946.62	7316667.407	8316267.843	12963898.6	10052446.93	9863140.274
Arg Asp Met	11367143.4	10497842.42	10447264.5	11438098.53	11876154.08	12904878.34	6948137.146	7631450.098	8307915.273	6951376.272	11976054.22	7554040.076
3,7-Dihydroxy-2,4-dimethoxyphenanthrene 3-O-glucoside	23993743.38	21557513.21	22761486.05	24175805.31	22242874.27	19252104.26	14279738.64	13382855.68	16171425.3	14913382.75	15283628.55	15561407.7
DODECA-2(E),4(E)-DIENOIC ACID ISOBUTYLAMIDE	2073230.521	2120833.937	2060953.849	1858338.961	1928260.317	2872545.82	4518325.471	2763100.219	2615972.362	2877149.508	3401025.341	1976979.931
1-Hydroxy-2-naphthaldehyde	34994853.96	32024982.54	31316391.56	37139665.39	36164357.63	32325936.8	14803196.77	10080245.71	15019901.67	17304645.32	17493230.24	16700404.84
ACENAPHTHYLENE	4048485.536	3417013.275	2903867.214	4028684.823	4083827.021	4378581.998	3895742.497	3206939.305	4193959.648	3899422.64	3828123.865	3828963.417
5alpha-Androstan-2-en-17beta-ol	33858453.96	45733804.92	54571158.22	44644164.29	50192125.34	53374386.23	78583838.99	65177937.44	49592329.36	55323068.31	54148284.29	59310792.08
4-HADNT O-glucoside	3543125.33	3195827.734	2720803.531	3771778.045	3403409.42	3400358.295	1452116.663	2022315.108	1388882.232	1889661.447	2140434.094	1572079.508
Streptonigrone	5033278.64	6258672.745	9683389.216	5348810.775	4970087.48	5128363.702	1452148.715	1546255.899	1615587.17	1714076.873	1700170.563	1497734.631
Cardiospermin	8516686.149	8347001.593	10094681.94	8774823.101	5820517.138	6933464.859	4958551.903	4623563.497	5539725.217	4298169.87	4805107.012	4649809.152
Flustramine F	20489368.55	16788077.66	18476401.84	19909809.99	16061251.91	17416300.29	15620787.35	8949854.569	15872521.51	18551387.46	18695458.59	16494791.15
(S)-(+)-Chelonin B	748522.0142	209597.5701	696421.6741	447869.9979	747100.4916	369459.0434	2422825.093	2439688.151	1923250.143	3468230.017	3319135.841	3361115.321
scyllo-Inosamine 4-phosphate	29701936.37	27795276.11	28532352.96	28577052.83	31789912.92	28996305.42	13921690.56	14213606.79	14685355.82	15033187.95	15389904.51	16430475.46
3'-Acetylindicine	643960.9998	11854369.52	17606227.7	11324686.12	18526274.11	13707851.34	7384499.029	5086778.451	1313749.894	5824479.587	4980036.079	10883728.84
Dehydropachyrrhizone	16834672.12	18553486.82	5790497.558	18033246.19	22093954.22	20810124.31	10203230.32	13564672.55	17602620.78	8505632.6	11735916.42	15446160.87
7,8,3',4',5'-Pentamethoxy-6'',6''-dimethylpyrano[2'',3'':5,6]flavone	31481688.51	28780145.19	31814770.6	32510431.43	30132841.33	29093469.14	8591377.963	8882969.067	8938877.932	9854264.295	9921015.577	10203938.63
Epigallocatechin 5,3',5'-trimethyl ether 3-O-gallate	12548645.61	15090849.52	15802991.42	14729078.91	17115976.36	14138762.95	9566059.083	9854743.527	10849795.78	9766861.598	10714404.09	11011902.2
5-Hydroxymethylfurfuryl alcohol	213469502.2	217194040.6	210948236.7	208602108.4	217301197.6	198770506.9	262283793	254352431.6	171029993.4	161821585.3	156152889.6	240805859.3
Trihexanoin	2431729.464	1992309.61	1986867.852	2075758.24	2206984.949	1500242.296	3679654.703	1449980.193	2856705.615	2721290.321	2759346.981	1791836.768
globosumone C	7673991.687	7175235.784	6673472.816	8157187.171	6866980.508	7602326.645	7071583.748	8385528.118	8981229.231	9266698.087	9351057.475	9386462.688
Coniochaeton A	36442783.42	25785826.84	21472873.71	21487035.62	39499859.79	13134256.76	15702789.4	20785919.02	21254198.07	19449453.27	21204677.78	23236187.76
cis-5-Hydroxypipecolic acid	91086906.75	90380260.77	131238061.4	97973934.03	92298701.83	82903260.03	77174949.5	84859017.35	92175237.04	99038757.3	89361408.23	87318198.36
O-[(5Z)-dodecenoyl]carnitine	2164124.018	2722356.133	2240445.862	2532435.552	1503085.712	1805052.556	2494428.208	2660005.257	2703678.642	2421598.404	2803175.349	2913586.342
Erlangerin A	15863437.11	17955390.78	17890182.19	15548003.61	20925304.75	16768217.65	7002178.638	6814430.371	8153854.516	9403231.19	8133112.55	8104338.057
Baenzigeroside B	22916745.61	24636747.66	21581732.78	21271995.39	22825543.66	21119224.17	30146448.19	31006207.89	18249988.47	33576314.98	18814538.12	19751805.19
N-Dimethyl-2-aminoethylphosphonate	24020727.77	14277790.2	14303459.45	17951988.87	22192426.69	22352704.13	8012389.505	10907007.25	27472485.21	10667128.62	17394392.72	10044250.9
N,N-Dihydroxy-L-tryptophan	19252235.17	18215383.53	18175613.49	19216158.5	19754390.65	18865500.15	7144478.213	7624576.852	7468158.401	8999761.047	8607587.99	8227781.215
Fenitropan	18025320.59	17521087.6	15003615.85	15498167.74	16679806.62	15998178.3	6416156.336	5720111.189	7639930.089	7115943.504	7059205.505	7031638.76
alpha-D-Sedoheptulopyranose 7-phosphate	650677.4675	762131.9892	348103.7294	337978.0029	178466.3524	360728.546	2216791.463	2073804.437	2559175.773	2015509.239	2279081.938	2631813.395
trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene	3114236.374	2863069.82	7166232.034	6889989.225	7240166.45	6974821.471	2872613.107	3185156.698	3763152.122	3929308.095	4246908.77	4055060.614
Tilmacoxib	1827611.266	2919729.75	2711289.644	2228520.72	2618422.895	2575306.938	2655322.498	2714791.396	2999181.053	3100461.309	3434068.179	3144039.794
Garcimangosone D	55704100.53	54165079.62	57014066.83	59119829.55	57890316	53250920.53	23283951.51	23007262.57	24263477.56	23276692.49	24924178.19	25129640.52
Maoecrystal I	4468974.002	3143170.245	2952702.215	4241373.982	4150234.549	3979361.3	3863994.571	4416282.102	5825920.151	5242813.286	2914972.427	5035731.288
Phe Leu Arg	25072975.1	20305299.03	21674077.48	28442795.19	27089403.89	31887524.88	17208495.51	20149976.02	21921785	22016706.82	21224869.6	19609949.61
(-)-Nepetaside	5022146.492	5687320.586	5978175.256	3761736.113	8134920.579	5268335.497	4258344.313	4579656.634	4620959.176	5223822.352	4776969.158	5474370.872
LysoPE(0:0/20:2(11Z,14Z))	37548252.22	33175222.32	36175004.28	36886906.64	36283210.57	35771993.24	31340180.1	36565201.59	34825847.01	34732056.18	40843656.91	53765883.29
Tyr Asn Tyr	7933452.941	5585206.801	7068031.245	8822741.369	15009717.31	9795092.325	487476.1282	1240999.692	2078491.72	747665.6762	409741.4508	1456241.345
N-Acetylaspidospermidine	355148350.6	340300948.4	328529833.5	350350460.8	368725656.7	337374691.7	220848474.9	236620366.3	249457945	246603762.6	250866063	254418074.8
19-Hydroxyconopharyngine	17432741.26	18043940.42	18721793.6	18954274.13	18716256.99	17827668.99	14409369.85	17357125.13	15450228.12	16672278.75	17167959.51	16612662.5
(E)-2-(Methoxycarbonylmethyl)butenedioate	4421215.85	4003152.435	3167663.506	5555561.146	3419481.125	5466553.42	2709449.84	2984962.708	3945369.012	3854120.277	4162296.909	2179249.782
Pro Arg Leu	4756896.227	6823885.431	5870777.271	5385423.827	6285346.23	5701726.131	2491472.088	2434328.083	3361751.832	2490095.085	3103160.719	3466635.984
Holadysenterine	4946706.914	4686849.314	4439933.084	4614149.993	6206456.714	4891251.985	280370.2715	530463.4092	816837.5936	188268.9945	441660.5366	138046.8265
Alstovine	2542054.988	2560451.909	2095031.404	2681282.299	3100369.602	2723402.376	87979086.29	94812612.22	100424911.5	103385443.7	98722739.72	99390110
5,3',5'-Trihydroxy-3,6,7,8,4'-pentamethoxyflavone	23850709.73	23019242.71	22523751.14	27566471.77	27606036.92	25112542.15	11572481.87	11626017.81	11920191.39	13599681.95	10118363.99	13476965.36
6,7,8,3',4',5'-Hexamethoxyisoflavone	78962416.84	66498746.46	67044420.09	67358524.01	70921863.37	71680136.98	48758437.11	51225372	51119665.21	51732879.42	57402942.64	49625728.28
Dicumarol	10117312.54	8824942.539	8016661.696	8404836.758	9162188.452	7856514.226	4227545.746	4196437.293	4634688.179	4215297.055	5265998.667	4951622.096
4,5-Dihydromelampodin B	3746606.861	4234850.371	4523056.933	4110738.542	3565348.832	4208363.581	2620825.533	2275270.157	2538919.681	1949457.179	2522629.207	2813587.141
5-(4,5-Dihydroxypentyl)uracil	2213641.323	2064174.904	2129929.227	2065191.472	2958600.529	2352744.055	1441490.19	954608.41	956753.0994	1524559.745	1096920.385	1684545.369
1,2-Naphthoquinone	11744361.41	10815603.3	11608412.51	12645628.97	9230404.066	7339481.712	5260577.822	6812831.751	7324384.059	5353751.869	5805381.313	4850457.674
(2R-trans)-2-Butyl-5-heptyl-pyrrolidine	1452038.612	1783662.109	2107107.579	1422202.016	2501245.434	1185935.583	994508.004	1203730.526	1187800.139	600791.6709	556258.1325	936316.0782
Victoxinine	41126986.62	39156907.84	39598521.48	42007551.48	43621054.02	38854710.6	337816.8374	611823.1142	347443.9045	585329.0883	564425.6756	581562.2582
Trp Phe Tyr	3945066.283	4105704.204	3658349.583	4580136.889	3752131.345	3583071.013	1100667.063	465522.4228	458569.1835	1363136.275	632508.6491	658510.3079
Arisugacin C	2706641.149	4238850.186	3395426.084	3401668.464	3292794.634	3149035.8	357946.703	343774.5782	277817.0132	640525.3819	399643.1996	839227.6279
Pimelotide C	8045060.918	10516916.42	11331281.2	10953255.66	11969235.82	10714818.63	18520463.98	19352300.66	21502255.76	21878531.98	23001774.62	21095250.17
9-Methoxyellipticine	1878560.244	2053713.926	2128549.85	1214922.531	2548618.755	1899498.657	407876.18	870626.3643	626784.941	1107714.264	989044.5283	838950.2932
5-Methoxymaculine	8327288.608	8536611.968	7713072.009	7915352.285	9248044.455	8124046.796	8218911.399	8465463.474	10268850.8	9273226.354	8978430.043	9074239.816
(2E)-2,6-Dimethyl-2,5-heptadienoic acid beta-D-glucopyranosyl ester	1966609.145	1527198.403	2063430.911	2348248.336	1748659.642	1571122.811	2805527.105	2606134.661	2130236.598	2968129.719	2362723.267	2983150.301
7-Methyladenine	30004541.17	11332502.07	13921263.16	14572989.25	13280229.48	30289919.82	13912855.22	14300254.16	14704472.35	15478591.12	15982922.82	14657149.21
Ningpeisine	29501846.23	25553678.03	27334604.11	29113052.85	28557656.86	27157398.3	18204161.11	19584499.72	19737842.67	18898060.65	23496185.53	18671571.86
Pregnan-21-al	96368613.73	166293696.7	120528207.8	134684506.5	186361802.3	185944955.8	142871146.5	190678740.3	176125384.5	178635722.3	29748346.23	184238640.6
N5-Methyl-L-glutamine	45323422.55	42263703.22	41333791.57	46329317.99	45121359.38	41689577.76	24674702.09	24882154.26	27819584.24	28205599.45	31087720.43	26328096.14
O-acryloyl-L-carnitine	25229451.49	24330289.88	21905067.57	24121571.59	25273536.54	25344135.01	10806738.7	12198807.9	12543171.71	11165017.08	10578192.08	10625296.12
5-(4-HYDROXYPHENYL)-5-PHENYLHYDANTOIN	3310856.618	3095569.886	3217527.307	3114859.251	3551737.238	3166587.538	3868759.044	3993341.602	5274864.16	3864905.507	4814142.325	4564980.412
Arg Pro Tyr	11944895.22	11504803.44	12100672.14	13374336.31	10960789.42	9804020.257	11744126.22	14199325.91	14412381.71	13899656.85	16827942.44	12208432.77
Canagliflozin	25902398.92	27544734.1	46556800.33	26587513.37	26270461.03	45851760.63	30328874.14	53403287.52	55318285.99	32457069.23	33827088.82	34282113.38
Nummularine F	10728517.89	10363340.19	9239852.839	10068653.35	11203959.01	9213290.133	5927217.513	6200995.781	6345606.42	9510261.707	8310163.717	6191894.304
(+/-)-Altenuic acid II	27369944.48	14966444.27	17312271.71	13327403.9	16985952.52	15423620.01	4805675.89	2188022.181	4295526.862	6194392.427	2930401.162	3051737.302
Carvone	30565990.85	11155497.47	23927128.4	20059455.06	21941061.24	26043758.14	14981198.92	24012759.53	21085314.96	26768021.7	15440359.85	20232874.13
Tricalysioside S	3064283.031	2614571.339	2800459.827	3574529.609	2989151.102	2692138.037	2299977.325	2043907.885	1210784.96	2428124.162	2740577.006	2911774.824
beta-Citronellol	242110.3608	400874.5073	472240.5886	455262.186	436218.4468	582806.9717	324924.1241	357474.6757	408985.2715	387797.4105	365223.8025	406919.4049
Justicidin E	17000424.73	16361975.03	16243693.76	16820952.99	17205337.14	17580420.08	19205105.8	19653067.18	20803851.97	21923610.72	22497390.48	22057612.26
Brachystemidine C	1828592.392	1236947.063	1428300.745	2149507.956	2228034.125	988288.3506	647548.9933	1125100.707	719464.5328	1045438.423	1142830.446	1228568.501
Ustiloxin F	4816577.937	4596318.363	5029011.487	4242339.533	4951295.367	3776025.534	1610216.952	1781254.828	1785817.02	1946093.847	2016702.091	2154852.28
Kopsilongine	3180279.601	3983578.632	3242569.899	2739584.107	3762475.634	3071066.553	2516964.317	1672214.162	2477323.577	1959185.576	2686042.88	2015546.072
julocrotine	8582839.797	7939305.831	5475000.099	7777576.342	10133089.92	10033269.08	2401779.71	2694576.779	2143910.406	2245758.747	2713296.701	2643947.685
(-)-Clathrotropine	3570275.204	3178959.018	3260334.695	3870251.721	3709805.185	2945321.04	5874547.314	3133137.211	4983967.322	4644800.375	5031485.258	3460534.38
Odorine	7275058.408	5771545.259	7015975.301	9021832.057	9127003.971	9808225.056	6003448.933	5648053.101	6754855.182	8039658.842	7746119.66	3178071.096
(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid	4177027.464	4775595.109	3171616.452	4441381.174	4937447.095	3597809.956	3246719.344	2841768.014	3423623.833	2823071.101	2394708.038	2813285.942
7,12-Dimethylbenz[a]anthracene	4263327.924	5152442.602	4509545.115	5001582.156	5378519.622	4953283.05	1821698.01	2424398.262	2356750.607	2282585.586	3169646.694	2881742.595
2-Fluoroethcathinone	1345533.459	1811540.586	1823262.39	1744534.171	2094867.803	1586192.371	683082.1875	897142.7988	1004902.96	853403.555	676161.1965	743944.4927
Phenolic phosphate	6651202.331	6512865.759	6868357.438	7976478.279	7343997.981	7547752.553	7178819.585	7686046.68	7640440.857	8514783.223	7562823.906	7246345.392
R-Palmitoyl-(2-methyl) Ethanolamide	4239080.866	4746571.037	3504064.296	3332987.568	4369602.382	4095228.245	5521280.097	5137634.503	4925852.505	5484369.825	4145897.027	3333268.907
Myxopyronin B	76276809.28	72237236.09	76118121.78	81014707.88	83931479.52	79205991.26	64807965.03	73642325.56	81874576.31	79343277.83	81252393.64	81713277.85
Anthriscifolcine A	114266067	78482311.94	76320753.59	77686356.28	78313006.19	68086906.63	14430215.91	14170519.27	138230.2228	16559918.11	15720823.5	14464434.96
Zhepiresinol	33735620.01	31171538.16	34339879.54	35745749.03	38499779.23	36950201.15	28911789.99	30079513.37	31236211.29	32318766.31	34204201.6	33214821.87
Leucyl-4-hydroxyproline	7517580.102	7425219.986	7346540.307	7886291.094	7639013.746	7920340.824	6956187.614	7655721.285	7942713.354	8448821.136	8699983.247	7619280.649
Phyllurine	231344.0808	153878.9309	200074.8322	226796.6969	217971.4237	261462.4207	198478.8722	234463.531	183863.4974	235373.8095	202746.0744	219055.8012
Andrachcinine	5186625.503	7117294.344	5293631.149	8115549.573	5773201.176	7924171.353	2005406.734	1578486.655	2326325.687	1885318.557	2532724.339	2319592.145
N2-Succinyl-L-arginine	5650885.563	6123700.334	6309696.144	7386271.293	7140677.033	6415151.588	561635.4552	2235659.536	2286082.267	2535047.967	2755535.437	2250475.992
cspyrone B1	2232119.135	3214824.156	3509506.658	2439288.588	2301418.104	2975714.945	2489622.876	2355283.792	2881774.929	2680301	4042472.005	3151156.815
Hapalindole G	11287470.44	13365367.51	11723347.28	14713669.17	16976458.9	17523947.37	5682981.679	3691724.235	6114499.002	7360854.1	5989876.915	6925260.257
Hypusine	11546984.81	10747009.47	9813198.982	10676923.7	10668110.87	11265125.28	3826088.78	4643359.014	4677688.185	4676669.456	3982424.552	4357589.224
Benzoylagmatine	50718225.68	62292046.76	40482408.53	46851644.15	41190134.68	91310231.92	30219119.33	67964268.89	46117455.4	30254096.47	53543015.43	68085345.6
Tetracenomycin F2	16687681.28	17698558.74	15664342.72	21856000.54	20757843.15	16065878.36	21234200.84	31000195.55	31540932.97	34752438.77	25808686.42	25457632.35
Trp Met His	61509430.24	45428971.35	58557780.53	72607504.61	79927113.08	66074033.33	40882025.69	49645118.72	52940471.09	56124624.77	53554939.78	42281073.6
Corallopyronin B	85370726.48	80073955.77	76999890.93	78427610.87	83211693.16	73587011.89	55684902.36	60351571.56	62692136.1	61045538.79	60998167.81	63025949.28
Neoenactin NL2	16927091.99	14954077.26	17196422.42	16379682.58	18815599.13	20929690.44	126494.4715	169917.9735	888014.4884	140722.1245	158240.3049	143546.7837
8-(3,3-Dimethylallyl)spatheliachromene	9349097.497	10601802.41	7668184.153	9591812.85	10433242.93	9201436.078	6585378.496	5289680.594	7056359.775	7467994.082	4209053.683	6449134.58
Dinex	8588984.786	7967669.875	8940657.977	8945018.541	9413252.142	8281538.107	4091235.895	4533179.677	4614783.85	4428030.994	4685927.63	4610792.766
(-)-Stephabinamine	62879319.84	55192223.55	57642369.16	62656383.4	80753047.93	66018065	18171657.77	27146129.95	21661500.28	32512207.22	23154354.21	20924531.4
7-Hydroxy-5,6,8,3'-tetramethoxy-4',5'-methylenedioxyflavone	3940413.085	6072287.201	5450776.117	6473090.414	7585206.425	5444571.511	5108191.83	8683898.812	8775867.876	6497013.713	9250362.264	11034283.22
Irisoid D	44765850.78	41455652.46	44262379.53	49694200.75	49003580.59	47719625.47	30005042.87	33943965.22	39026813.54	36472433.5	38132123.79	36333406.13
Obscurolide A1	8603392.196	8827337.066	8418533.381	9684511.631	9280698.695	8579757.837	2025477.507	2488052.062	3159675.39	2320556.317	2270767.012	2094087.501
11-Hydroxyrankinidine	2465981.39	2230278.61	2091750.887	2880785.197	3419946.046	2422279.406	521445.755	417102.4613	405888.2883	834025.7006	506170.8569	671221.9683
Methoxypolysignine	25639649.75	24031762.6	25930763.13	27068786.25	28347092.26	25163865.44	36808929.19	40660862.95	41788982.5	42545943.53	44163808.05	44608090.79
1-heptadecylglycerone 3-phosphate	17154534.53	13947029.32	13004492.62	17704029.19	21642068.5	22904699.82	18628745.38	17448192.48	21121358.74	20337934.94	17283913.36	10668088.62
Fluvastatin	3834314.727	3732503.514	3488868.516	3468528.838	4163661.897	3507027.533	1280403.938	1600685.858	1623581.212	1342957.99	1604960.09	1267683.184
Isopentenyl pyrophosphate	30514850.26	23812370.21	29196585.39	31598847.8	33585812.27	32625375.28	38781103.88	38386822.08	39391847.88	36727654.15	34413703.4	35681220.65
Scensidin	15198638.67	34093434.9	25648553.77	36647918.06	33672905.85	18807205.53	25445133.37	31545987.23	30655225.28	26878324.47	29352925.5	34757695.51
Tepanone	19926809.41	17601003.67	18396819.67	20959331.03	20339568.19	17426733.89	10816251.61	7443516.129	11508913.57	8354526.495	10767079.7	11635353.5
beta-Hydroxy-2',6'-dimethoxy-3',4'-methylenedioxydihydrochalcone	8148349.35	10281615.62	4952716.799	7530308.473	3888473.892	4909670.391	21346772.35	23620614.31	25237112.5	20997462.36	24765504.95	23569368.8
N-Acetyl-D-mannosaminolactone	123012768.2	92550056.76	91522829.45	101798482.4	94387137.59	116094733.2	47266676.28	53852839.05	63060179.5	62836824.67	61206218.7	60349174.31
N(6)-glycyl-L-lysine	3800615.442	3705638.291	3824751.215	4164521.678	4195561.857	4247095.423	2033907.163	2019507.077	2535227.983	2496298.575	2239576.732	2486499.853
N-Methyl-2-oxoglutaramate	24317059.35	22490927.58	22605294.2	22744210.89	24781160.91	24202617.23	10535408.47	12510986.27	12336747.38	13170399.32	12488140.1	12597217.53
Acisoga	2050560.112	2396408.913	2147331.598	2526193.315	3165011.391	2130920.557	3686272.555	4650314.034	4175494.97	4576470.021	4683057.214	4584603.283
6alpha-Hydroxy-castasterone	10646319.71	6915011.284	5658762.172	7998366.827	8856382.861	7860629.065	11584472.26	13714629.75	15768833.2	12255609.29	16907753.59	16925147.27
Lycocernuine N-oxide	804266.0628	455893.8709	732047.2184	1318754.339	1104296.537	604595.3647	653712.3286	582293.2984	881314.1743	901164.7272	1189276.23	713809.3773
Caohuoside D	8428508.663	8660166.151	5303838.891	8676230.2	9874068.985	7760842.207	6718586.81	6632818.051	4819126.04	7021643.759	7807571.778	6190888.506
Ellipticine	1772172.167	1718892.333	2631512.678	2776551.089	5417814.237	4309909.408	2645648.145	3260458.639	3433510.338	3724701.478	3569424.356	3971580.65
fluoxymesterone	27939740.47	12663105.44	14277362.38	13708478.36	14725331.85	13541250.57	2069951.161	1472332.073	1238129.57	2383947.394	1124848.719	2302591.871
(3S,5S)-Carbapenam-3-carboxylic acid	24317958.04	25474002.37	25277632.15	23144065.11	25700645.86	23885336.26	17258978.24	21369669.6	18930917.2	19811156.87	20632376.14	21273337.14
N-hexadecanoyl-L-Homoserine lactone	2816232.437	4620429.711	4569213.071	3787754.438	4178906.003	3508126.495	2866414.049	3602223.043	3252426.822	3421612.689	3229926.834	3480777.592
Methyl 5-hydroxy-4-oxopentanoate	16892022.07	61763781.94	31284238.73	43510638.47	35191982.62	28036044.74	45854687.72	52316961.65	54126302.93	48737731.67	57564899.88	52355698.91
2,4-Dinitrophenylhydrazine	17676825.16	18463789.85	19258128.8	17585104.85	20306170.74	44030440.25	18393562.85	19350504.78	18746373.01	19659565.82	19352764.58	19078963.95
cotinine-glucuronide	37160415.75	38580095.41	36214558.77	40247956.41	38706575.32	38218585.86	35155267.98	38014460.21	40167566.73	39298408.26	41737678.08	37986528.54
Biotin sulfoxide	4940749.052	5156792.962	4726164.793	5137063.257	5999475.167	5470747.78	2819054.074	3437166.12	3316083.785	3468597.189	3392669.058	3305950.041
cis-Acetylacrylate	180746730	171814362.2	171043562.5	172767528.9	179823808.3	180700916.1	6260003.308	207388914.1	211769615.7	202549805	197412253.1	196175470.2
3-Methylguanine	20954342.35	24332620.06	23739543.27	26222384.95	18587991.15	25745086.53	10514605.38	10617818.44	9041616.563	12052764.22	13097852.57	7990992.127
Indospicine	2969780.956	5320481.61	6487508.648	4885022.327	4957895.702	5829660.796	3560963.119	5248059.803	5686312.644	2998230.104	6228980.63	3727545.952
His Phe	309497711.2	314491473.8	304577655.6	325989584.4	328050011.8	309078630	11761031.18	13006266.32	22854441.99	10660597.82	10286498.3	21878645.41
Inosine-5'-carboxylate	29016783.76	49598820.58	38411931.71	70013447.12	63848663.97	59440163.11	40272107.29	57304886.27	59775406.32	82762610.72	96458116.79	93513823.62
Bactobolin	272313652.5	151693501.2	154982388.4	171449103.9	166564650.8	160103978.4	298439094.4	244958911.2	360984679.1	341038843.7	239891953.8	283373280.8
Thioridazine 5-sulfoxide	6691372.184	5783805.208	6024903.099	6686674.872	6689693.362	6061911.429	5990144.138	4746135.401	5967861.084	7261122.248	6713194.603	7178763.783
Arg Ile Ile	356085341.1	346256595.1	334766111.4	366999437.1	376569496.8	344409481.7	440443832	417613747.4	433733985	441777376.2	448079921.4	447211873.6
Netilmicin	4455000.978	4049024.333	3770616.899	4219967.984	3406419.607	4541069.678	3134570.254	3109086.281	3584988.401	2575655.428	3349840.906	3701723.222
Stigmatellin Y	6618512.642	4912470.832	6364822.84	9364606.639	10093721.63	9968527.802	6576479.827	7262644.715	6493881.051	6198881.15	7894886.462	6708277.518
Diptocarpidine	63358219.42	59021101.56	56340030.91	61191864.68	62715120.37	60572023.53	75059640.84	82005131.73	84986963.68	71930013.24	85176766.5	83806854.57
Euoniside	11974247.88	12250506.77	12413339.13	12626490.5	12712080.96	11658485.17	2445193.473	2559394.233	2330142.269	3105951.047	4536920.975	2159149.83
2,4-Diamino-6,7-diisopropylpteridine	1580721.96	642704.2295	3119776.504	4155668.202	6688200.454	4813022.67	2347272.132	2773322.747	4666034.961	7051505.256	5182778.355	8111289.973
Trp-Asp-Ser	7175921.077	6185270.097	6597507.36	5703455.043	6282104.427	6288956.039	4247946.504	5266342.74	6477424.723	6698899.387	6276520.743	6734490.489
benzquinamide	85811787.9	84435271.09	56203875.42	56796815.86	89748949.1	56027015.6	3453729.524	1865685.158	3386200.09	2412962.963	3085579.656	2917026.955
amprolium	11015239.5	5870632.252	7878853.378	9768389.891	9126767.857	8455796.516	8388181.084	8391577.394	7904590.234	9647093.229	11281003.49	9159204.692
His Tyr Arg	5356898.726	4125025.69	4092131.027	4548736.476	6258105.598	3580441.298	415954.2879	595715.2309	1202428.785	993663.3943	1252744.427	1177052.027
Scapaniapyrone A	1480999.8	1151904.568	897054.1374	1483366.257	1212025.519	1133751.442	390783.7917	858770.5418	821215.5355	697664.3792	740290.2732	711686.4136
10R,13aR-Tylophorine N-oxide	25137708.4	25219270.3	17726072.21	17693062.41	26892495.54	15871340.88	21849433.49	24069349.52	21870037.91	24432199.02	27645956.69	19076849.13
Pizotyline	8821392.643	9245065.833	5654204.508	8546375.432	8705186.065	7316066.4	5599438.419	6488396.961	6403415.865	6055978.434	6269327.402	6394789.139
Sylviside	42821115.52	29876006.17	25867158.81	42990686.7	41242420.31	30453018.85	32005978.44	36836919.16	40799328.39	33661056	41756893	20904017.59
1-Anilino-9,10-dioxo-2-anthroic acid	37256818.68	39851583.89	37959165.92	43661014.64	41458556.09	39938077.36	23421345.4	29585852.69	31484160.31	29086169.79	34328366.03	32287137.03
Ala-Asp-Pro	14320934.59	15387063.96	13631860.51	15493129.9	14964092.12	15747950.43	9908447.963	10365853.42	10404235.09	11246003.36	11182797.67	11448369.08
Griffithine	25502801.64	24733231.68	28537385.9	35572332.93	38166467.42	37400089.39	17711580.55	23152138.28	30319430.73	31158426.91	28213093.9	33452738.12
Yinyanghuo A	534277.7826	287922.7208	836108.0645	820219.9043	907191.0002	861490.9136	1775213.942	1638898.129	1802524.798	1645094.111	1915611.487	2120176.512
3-(hexadecyloxy)-2-oxopropyl dihydrogen phosphate	39602237.78	35431281.88	33611006.82	38660494.08	40940593.62	40172688.44	32569083.91	35486060	35535082.3	36124030.44	35753924.99	35207312.58
3beta,4alpha,13alpha-Trihydroxylupanine	6266762.817	3734586.352	5041584.636	5890083.42	8036670.047	7372225.232	694804.4059	1067937.433	1101010.836	1382521.233	1006511.25	457463.7609
Ancistroquinone	24970674.12	22094902.36	22089281.14	26124703.2	23437827.18	19924740.1	21948119.15	19718679.9	24278794.55	24210676.79	22859480.57	23023134
Uridine 2'-phosphate	23190120.21	15801361.26	18744780.56	22217625.72	20474899.69	18489456.94	22380553.18	24435982.52	25044951.95	32574214.11	27749843.02	26041690.2
Val Arg	2875295.979	3841723.358	3079514.233	2111212.905	3454127.654	3236937.278	878258.5604	1053031.868	865814.1201	1597088.708	833054.4923	1339772.514
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	IonMode	Formula	MolecularWeight	m/z	MassError	Adduct	RT (min)	Score	Level	Column	ClassI	ClassII		ClassIII		CAS	HMDB_ID	KEGG_ID	KEGG_MapID	Lipidmaps_ID	PubChemID	SMILES	InChIKey
7,8,3',4'-Tetrahydroxyflavone	P	C15H10O6	286.04774	287.0552685	0.798940964	[M+H]+	5.6	0.655008538	1	C18	Benzenoids	Indanes		-		3440-24-2	-	-	-	-	-	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O)O)O	RTYGVBRBJCTRMM-UHFFFAOYSA-N
Dimethylfraxetin	P	C12H12O5	236.06847	237.0758914	0.514275134	[M+H]+	4.82	0.533536659	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		-		6035-49-0	-	-	-	-	3083928	COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC	RAYQKHLZHPFYEJ-UHFFFAOYSA-N
Baldrinal	P	C12H10O4	218.05791	219.0657218	2.347269682	[M+H]+	5.65	0.54144745	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		18234-46-3	-	C16811	-	-	-	CC(=O)OCC1=COC=C2C1=CC=C2C=O	QIUOVIRIFZOCLL-UHFFFAOYSA-N
(E/Z)-Polydatin	P	C20H22O8	390.13147	413.1211157	1.142500732	[M+Na]+	5.454	0.71603198	1	C18	Phenylpropanoids and polyketides	Stilbenes		Stilbene glycosides		65914-17-2	HMDB0030564	C10275	-	LMPK13090012	5281718	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSTZMXCBWJGKHG-CUYWLFDKSA-N
Licoflavone B	P	C25H26O4	390.18311	413.1728917	1.490884019	[M+Na]+	6.426	0.805367846	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavones		91433-17-9	-	-	-	LMPK12110029	-	CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)CC=C(C)C)C	GLDVIKFETPAZNV-UHFFFAOYSA-N
Bufalin	P	C24H34O4	386.24571	369.2416218	2.04072176	[M+H-H2O]+	7.523	0.745653333	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroid lactones		465-21-4	HMDB0249428	C16922	-	LMST01130001	2464	CC12CCC3C(CCC4CC(O)CCC34C)C1(O)CCC2C1=COC(=O)C=C1	QEEBRPGZBVVINN-UHFFFAOYSA-N
4-Methylumbelliferyl-beta-D-xylopyranoside	P	C15H16O7	308.08961	309.0969076	0.007671226	[M+H]+	5.377	0.560610417	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Coumarin glycosides		6734-33-4	-	-	-	-	-	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(CO3)O)O)O	JWIYLOHVJDJZOQ-UHFFFAOYSA-N
Cyclo(L-Phe-L-Pro)	P	C14H16N2O2	244.12118	267.1113294	3.888880526	[M+Na]+	5.689	0.593462401	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		3705-26-8	HMDB0250631	C11847	-	-	443440	O=C1NC(CC2=CC=CC=C2)C(=O)N2CCCC12	QZBUWPVZSXDWSB-UHFFFAOYSA-N
Fumagillol	P	C16H26O4	282.18311	265.1797469	0.22354541	[M+H-H2O]+	6.024	0.678018413	1	C18	Organic oxygen compounds	Organooxygen compounds		Alcohols and polyols		108102-51-8	HMDB0252515	-	-	-	219089	COC1C(O)CCC2(CO2)C1C1(C)OC1CC=C(C)C	CEVCTNCUIVEQOY-UHFFFAOYSA-N
Broussonin E	P	C17H20O4	288.13616	311.1260878	2.525847266	[M+Na]+	7.964	0.567118002	1	C18	Phenylpropanoids and polyketides	Linear 1,3-diarylpropanoids		Cinnamylphenols		90902-21-9	-	-	-	-	14213544	COC1=CC(=C(C=C1)CCCC2=CC(=C(C=C2)OC)O)O	GDCSYNUJDYRGRF-UHFFFAOYSA-N
D-Mannoheptulose	P	C7H14O7	210.07396	233.0640762	4.361509142	[M+Na]+	1.601	0.50630864	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		3615-44-9	HMDB0029935	-	-	-	441419	OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	HAIWUXASLYEWLM-VEIUFWFVSA-N
N-Methylflindersine	P	C15H15NO2	241.11028	242.1185055	3.838298657	[M+H]+	7.096	0.51161363	1	C18	Organoheterocyclic compounds	Quinolines and derivatives		Quinolones and derivatives		50333-13-6	-	C10731	-	-	-	CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C	RJZFGBNKPOVCHQ-UHFFFAOYSA-N
Eupalinolide O	P	C22H26O8	418.16277	441.1524426	1.130194575	[M+Na]+	5.691	0.558381271	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		2170228-67-6	-	-	-	-	-	CC1=CC2C(C(CC(=CCC1OC(=O)C)C=O)OC(=O)C(=CCO)C)C(=C)C(=O)O2	MAIWERGSXNNKMK-KJXUJBMCSA-N
Tricin	P	C17H14O7	330.07396	331.0815569	0.899477872	[M+H]+	6.068	0.786570527	1	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		520-32-1	-	C10193	-	LMPK12110873	-	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	HRGUSFBJBOKSML-UHFFFAOYSA-N
Paulownin	P	C20H18O7	370.10525	393.0944611	0.030025386	[M+Na]+	6.048	0.539881321	1	C18	Lignans, neolignans and related compounds	Furanoid lignans		-		13040-46-5	-	-	-	-	-	C1C2C(OCC2(C(O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6	CAQZFLPWHBKTTR-WNISUXOKSA-N
Artemisitene	P	C15H20O5	280.13108	303.1203353	0.19757763	[M+Na]+	5.987	0.636017139	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		101020-89-7	-	C08716	-	LMPK12010004	11000442	CC1CCC2C(=C)C(=O)OC3C24C1CCC(O3)(OO4)C	IGEBZMMCKFUABB-KPHNHPKPSA-N
Pseudolaric Acid C	P	C21H26O7	390.16785	413.1568181	0.594425007	[M+Na]+	6.956	0.575788372	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		82601-41-0	-	-	-	-	-	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)O)C(=O)O1)C)C(=O)O	RBXVTEUAOTYIME-DOJPGPGESA-N
Episyringaresinol 4'-O-beta-D-glncopyranoside	P	C28H36O13	580.2156	603.2055135	1.22979716	[M+Na]+	5.483	0.862095112	1	C18	Lignans, neolignans and related compounds	Lignan glycosides		-		137038-13-2	-	-	-	-	-	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC	WEKCEGQSIIQPAQ-FKLBZQFOSA-N
Methyl deacetylasperulosidate	P	C17H24O11	404.13187	427.1211583	0.218391222	[M+Na]+	5.071	0.502907146	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		52613-28-2	-	-	-	-	6325021	COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O	WSGPLSDARZNMCW-FCVLBCLDSA-N
Pteryxin	P	C21H22O7	386.13655	409.12564	0.284746277	[M+Na]+	6.757	0.883712824	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Pyranocoumarins		13161-75-6	-	C09307	-	-	-	CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C	LYUZYPKZQDYMEE-YRCPKEQFSA-N
Syringin	P	C17H24O9	372.14204	395.1316111	0.997327236	[M+Na]+	5.234	0.697013079	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		118-34-3	-	C01533	map00940	-	-	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO	QJVXKWHHAMZTBY-GCPOEHJPSA-N
Toddalolactone	P	C16H20O6	308.12599	331.1152363	0.15041737	[M+Na]+	6.073	0.679055404	1	C18	Benzenoids	Benzene and substituted derivatives		-		483-90-9	-	-	-	-	-	CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O	FXOFPSAANUWIIM-UHFFFAOYSA-N
Nortracheloside	P	C26H32O12	536.18938	559.1791736	1.107004585	[M+Na]+	5.413	0.530830077	1	C18	Lignans, neolignans and related compounds	Lignan glycosides		-		33464-78-7	-	-	-	-	-	COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O	VXYKGOAXVHSLDD-PTHUBMCESA-N
4'-Methoxypuerarin	P	C22H22O9	430.12639	453.1159039	0.729825859	[M+Na]+	5.83	0.605700237	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		92117-94-7	-	-	-	LMPK12050010	-	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O	MLAWAIHHYWTKCV-IQHUIRGYSA-N
Vicenin-1	P	C26H28O14	564.14791	547.1448794	0.477596778	[M+H-H2O]+	5.335	0.93521608	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		35927-38-9	HMDB0030708	-	-	LMPK12110206	13644663	OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1	FIAAVMJLAGNUKW-UHFFFAOYSA-N
Adenine monohydrochloride hemihydrate	P	C5H5N5	135.0545	136.0618553	0.409109611	[M+H]+	2.751	0.517106804	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		6055-72-7	-	-	-	-	-	C1=NC2=NC=NC(=C2N1)N.O.Cl	DHMQDGOQFOQNFH-UHFFFAOYSA-N
Rosin	P	C15H20O6	296.12599	319.115027	0.550341454	[M+Na]+	6.806	0.504955294	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acyl glycosides		85026-55-7	HMDB0257310	-	-	-	-	C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O	KHPCPRHQVVSZAH-GUNCLKARSA-N
3-Methoxyflavone	P	C16H12O3	252.07864	275.0675847	1.012788501	[M+Na]+	6.64	0.621893697	1	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		2/5/7245	-	-	-	-	-	COC1=C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3	ZAIANDVQAMEDFL-UHFFFAOYSA-N
Ponicidin	P	C20H26O6	362.17294	345.169522	0.325868308	[M+H-H2O]+	5.516	0.58034935	1	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		52617-37-5	HMDB0242347	-	-	-	14564539	CC1(C)CCC(O)C23C4OC5C6CCC2C5(C(=O)C6=C)C(O)(O4)C(O)C13	WHRDRHNMTIXZNY-UHFFFAOYSA-N
Neoisoliquiritin	P	C21H22O9	418.12639	441.1161358	1.305338867	[M+Na]+	5.601	0.617924163	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		59122-93-9	HMDB0037317	-	-	LMPK12120022	14327425	OCC1OC(OC2=CC(O)=C(C=C2)C(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O	XQWFHGOIUZFQPJ-FPYGCLRLSA-N
Olivetol	P	C11H16O2	180.11503	181.1223389	0.049290623	[M+H]+	6.877	0.892131608	1	C18	Benzenoids	Phenols		Benzenediols		500-66-3	-	-	-	LMPK15030008	-	CCCCCC1=CC(=CC(=C1)O)O	IRMPFYJSHJGOPE-UHFFFAOYSA-N
5-O-Methylvisamminol	P	C16H18O5	290.11543	313.104613	0.058730861	[M+Na]+	6.019	0.50595012	1	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		80681-42-1	-	C09016	-	LMPK13110002	-	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)OC	DGFLRNOCLJGHLY-ZDUSSCGKSA-N
Cimifugin	P	C16H18O6	306.11034	329.0998097	0.880934055	[M+Na]+	6.004	0.569173612	1	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		37921-38-3	HMDB0250254	C09000	-	-	5087850	COC1=C2CC(OC2=CC2=C1C(=O)C=C(CO)O2)C(C)(C)O	ATDBDSBKYKMRGZ-UHFFFAOYSA-N
Sinapinic acid	P	C11H12O5	224.06847	207.0654843	1.402635266	[M+H-H2O]+	5.592	0.942291451	1	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		530-59-6	HMDB0034069	C00482	map00940;map01110;map01100;map01061	-	1549091	COC1=CC(C=C/C(O)=O)=CC(OC)=C1O	PCMORTLOPMLEFB-ARJAWSKDSA-N
Sedanolide	P	C12H18O2	194.13068	195.1383752	2.035925177	[M+H]+	6.207	0.722589712	1	C18	Organoheterocyclic compounds	Isobenzofurans		-		6415-59-4	HMDB0302242	-	-	-	-	[H][C@@]1(CCCC)OC(=O)C2=CCCC[C@@]12[H]	UPJFTVFLSIQQAV-KOLCDFICSA-N
Resibufogenin	P	C24H32O4	384.23006	407.2192735	0.035253218	[M+Na]+	7.522	0.510775138	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroid lactones		465-39-4	HMDB0249430	C17058	-	LMST01130031	259992	CC12CCC3C(CCC4CC(O)CCC34C)C11OC1CC2C1=COC(=O)C=C1	ATLJNLYIJOCWJE-UHFFFAOYSA-N
Persicogenin	P	C17H16O6	316.09469	339.0840133	0.38998117	[M+Na]+	5.936	0.615166123	1	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		28590-40-1	HMDB0037481	-	-	LMPK12140588	320054	COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(OC)C=C1	LWBHKKLWSUFUNZ-UHFFFAOYSA-N
N-Vanillyldecanamide	P	C18H29NO3	307.21474	330.2037001	0.780794815	[M+Na]+	7.595	0.650377832	1	C18	Benzenoids	Phenols		Methoxyphenols		31078-36-1	-	-	-	-	-	CCCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	QLHTWDQJPOTDMV-UHFFFAOYSA-N
4'-Demethylpodophyllotoxin	P	C21H20O8	400.11582	383.1118251	1.736712143	[M+H-H2O]+	5.45	0.599738849	1	C18	Lignans, neolignans and related compounds	Lignan lactones		Podophyllotoxins		40505-27-9	-	C10553	-	-	-	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O	YVCVYCSAAZQOJI-BTINSWFASA-N
Praeruptorin B	P	C24H26O7	426.16785	449.1569659	0.197375142	[M+Na]+	7.434	0.804402783	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Pyranocoumarins		73069-28-0	HMDB0256728	-	-	-	25717254	CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C	PNTWXEIQXBRCPS-UWOGZXHISA-N
Bombykol	P	C16H30O	238.22966	256.2632012	1.086398138	[M+NH4]+	9.661	0.844062021	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		765-17-3	-	C16873	-	LMFA05000007	-	CCCC=CC=CCCCCCCCCCO	CIVIWCVVOFNUST-SCFJQAPRSA-N
Sphingosine (d17:1)	P	C17H35NO2	285.26678	268.2633796	0.351983529	[M+H-H2O]+	7.377	0.637044679	1	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		6918-48-5	-	-	-	LMSP01040002	-	CCCCCCCCCCCCC=CC(C(CO)N)O	RBEJCQPPFCKTRZ-LHMZYYNSSA-N
Gigantol	P	C16H18O4	274.12051	297.1097534	0.158458585	[M+Na]+	6.352	0.585774008	1	C18	Phenylpropanoids and polyketides	Stilbenes		-		83088-28-2	-	-	-	-	-	COC1=CC(=CC(=C1)O)CCC2=CC(=C(C=C2)O)OC	BMSPEISBKGSBTR-UHFFFAOYSA-N
Lotaustralin	P	C11H19NO6	261.12124	284.1106687	0.875906859	[M+Na]+	4.981	0.635830691	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		1973415-50-7	HMDB0033865	C08334	map00460;map01110	-	4626626	CCC(C)(OC1OC(CO)C(O)C(O)C1O)C#N	WEWBWVMTOYUPHH-UHFFFAOYSA-N
Bullatine A	P	C22H33NO2	343.25113	344.2583374	0.269719115	[M+H]+	6.564	0.603925976	1	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		1354-84-3	-	-	-	-	-	CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C	OVXLNQAYPUEDSI-LVIQKLEBSA-N
Oxyresveratrol	P	C14H12O4	244.07356	245.0807799	0.328211884	[M+H]+	6.747	0.512930948	1	C18	Phenylpropanoids and polyketides	Stilbenes		-		29700-22-9	-	C10273	-	LMPK13090011	-	C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O	PDHAOJSHSJQANO-OWOJBTEDSA-N
Complanatuside	P	C28H32O16	624.16904	647.1588092	0.911901225	[M+Na]+	5.359	0.626069692	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		116183-66-5	-	-	-	LMPK12112566	-	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O	KKPKUPKKMALLKG-QDYVESOYSA-N
Phyllanthin	P	C24H34O6	418.23554	441.2243394	0.957861393	[M+Na]+	7.522	0.713110756	1	C18	Lignans, neolignans and related compounds	Dibenzylbutane lignans		-		10351-88-9	HMDB0256511	C10746	-	-	-	COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C=C2)OC)OC)COC	KFLQGJQSLUYUBF-WOJBJXKFSA-N
Epoxymicheliolide	P	C15H20O4	264.13616	287.1253173	0.161638868	[M+Na]+	5.895	0.521935371	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		1343403-10-0	-	-	-	-	-	CC1(CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4)O	IFWNFKWDSMXFLK-UHFFFAOYSA-N
Arjunetin	P	C36H58O10	650.403	673.3924455	0.377419328	[M+Na]+	5.788	0.566586803	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		31297-79-7	-	-	-	-	21152828	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C	CUOZRGBQTOSWAY-PWEPJYDOSA-N
Bakkenolide A	P	C15H22O2	234.16198	235.1692923	0.052581183	[M+H]+	7.277	0.716752659	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		19906-72-0	-	C09350	-	-	-	CC1CCCC2C1(CC3(C2)C(=C)COC3=O)C	OVXAYHNZXBOVPV-QMGNLALYSA-N
Cynaropicrin	P	C19H22O6	346.14164	369.1310167	0.510376325	[M+Na]+	6.084	0.527118377	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		35730-78-0	HMDB0036423	C09385	-	-	181128	OCC(=C)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12	KHSCYOFDKADJDJ-UHFFFAOYSA-N
Neoanhydropodophyllol	P	C22H24O7	400.1522	423.1414489	0.122087591	[M+Na]+	6.044	0.67079227	1	C18	Lignans, neolignans and related compounds	Aryltetralin lignans		-		62287-47-2	-	-	-	-	44272112	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO)C4=CC5=C(C=C24)OCO5	GAPFRQMOPFLDIS-YJPXFSGGSA-N
beta-Gentiobiose	P	C12H22O11	342.11622	360.1499449	0.219452232	[M+NH4]+	1.476	0.740741426	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acyl glycosides		554-91-6	-	-	-	-	20056559	C(C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O	AYRXSINWFIIFAE-UDKQPYHCSA-N
N-(3-Oxotetradecanoyl)-DL-homoserine lactone	P	C18H31NO4	325.22531	348.214106	1.242233967	[M+Na]+	6.334	0.586639071	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		503610-29-5	-	-	-	-	-	CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O	YQFJJDSGBAAUPW-UHFFFAOYSA-N
Hispolon	P	C12H12O4	220.07356	203.0704852	1.023318812	[M+H-H2O]+	4.781	0.693615746	1	C18	Benzenoids	Phenols		Benzenediols		173933-40-9	HMDB0253182	-	-	-	53395354	CC(=O)C=C(O)C=CC1=CC=C(O)C(O)=C1	QDVIEIMMEUCFMW-UHFFFAOYSA-N
Darutoside	P	C26H44O8	484.30362	507.2924176	0.830878621	[M+Na]+	7.144	0.676370656	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		59219-65-7	-	-	-	-	-	CC1(C2CCC3=CC(CCC3C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)(C)C(CO)O)C	QWWPCQGHWWNGET-LCVVDEIYSA-N
Moracin P	P	C19H18O5	326.11543	309.1122104	0.246589277	[M+H-H2O]+	5.518	0.526092644	1	C18	Phenylpropanoids and polyketides	2-arylbenzofuran flavonoids		-		102841-46-3	HMDB0040315	-	-	-	14539884	CC1(C)OC2=C(CC1O)C=C1C=C(OC1=C2)C1=CC(O)=CC(O)=C1	QFUCSEIKNTUPPA-UHFFFAOYSA-N
Kirenol	P	C20H34O4	338.24571	321.2424801	0.207161664	[M+H-H2O]+	5.987	0.766615606	1	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		52659-56-0	HMDB0253803	-	-	-	45934421	CC1(CO)CC(O)CC2(C)C3CCC(C)(C=C3CCC12)C(O)CO	NRYNTARIOIRWAB-UHFFFAOYSA-N
Polygalic acid	P	C29H44O6	488.31379	511.3032967	0.62807864	[M+Na]+	7.465	0.621698083	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Hydroxysteroids		1260-04-4	-	-	-	-	12442765	CC1(CCC2(CCC3=C(C2C1)CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C(=O)O)C	VZRKWGPIZJDNHC-LUNVCWBOSA-N
Dibutyl maleate	P	C12H20O4	228.13616	229.143541	0.355162334	[M+H]+	6.969	0.921321945	1	C18	Organic acids and derivatives	Hydroxy acids and derivatives		Beta hydroxy acids and derivatives		105-76-0	-	-	-	-	-	CCCCOC(=O)C=CC(=O)OCCCC	PDSCSYLDRHAHOX-UHFFFAOYSA-N
Poncirin	P	C28H34O14	594.19486	617.1845485	0.822060489	[M+Na]+	5.544	0.850156705	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		14941-08-3	HMDB0037487	C09830	-	LMPK12140333	4463283	COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	NLAWPKPYBMEWIR-UHFFFAOYSA-N
4-Methyldaphnetin	P	C10H8O4	192.04226	193.0500349	2.472898215	[M+H]+	5.538	0.790216599	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Hydroxycoumarins		2107-77-9	-	-	-	-	-	CC1=CC(=O)OC2=C1C=CC(=C2O)O	NWQBYMPNIJXFNQ-UHFFFAOYSA-N
Shikonin	P	C16H16O5	288.09978	271.0971948	2.481023366	[M+H-H2O]+	5.646	0.621962153	1	C18	Benzenoids	Naphthalenes		Naphthoquinones		517-89-5	-	C17412	map00130;map01110	-	-	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C	NEZONWMXZKDMKF-SNVBAGLBSA-N
Nepodin	P	C13H12O3	216.07864	217.0861844	1.130943859	[M+H]+	5.133	0.507250917	1	C18	Benzenoids	Naphthalenes		Naphthols and derivatives		3785-24-8	-	C09954	-	-	-	CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O	DMLHPCALHMPJHS-UHFFFAOYSA-N
Linarin	P	C28H32O14	592.17921	615.1689601	0.928901489	[M+Na]+	5.619	0.662359269	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		480-36-4	HMDB0254097	-	-	LMPK12110449	5480901	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1	YFVGIJBUXMQFOF-UHFFFAOYSA-N
Dihydroartemisinin	P	C15H24O5	284.16237	307.1517898	0.773625452	[M+Na]+	5.742	0.625152774	1	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		71939-50-9	HMDB0242686	D07362	-	-	540327	CC1CCC2C(C)C(O)OC3OC4(C)CCC1C23OO4	BJDCWCLMFKKGEE-UHFFFAOYSA-N
Mulberroside A	P	C26H32O14	568.17921	591.1692429	1.465901686	[M+Na]+	5.339	0.574067306	1	C18	Phenylpropanoids and polyketides	Stilbenes		Stilbene glycosides		102841-42-9	HMDB0254945	-	-	-	75183056	OCC1OC(OC2=CC=C(C=CC3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)=C2)C(O)C(O)C1O	HPSWAEGGWLOOKT-UHFFFAOYSA-N
[6]-Gingerol	P	C17H26O4	294.18311	317.1722534	0.192475217	[M+Na]+	7.152	0.754744405	1	C18	Benzenoids	Phenols		Methoxyphenols		23513-14-6	HMDB0005783	C10462	map00945;map01110	LMPK15020007	3473	CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1	NLDDIKRKFXEWBK-UHFFFAOYSA-N
Jaceosidin	P	C17H14O7	330.07396	353.0631966	0.110951109	[M+Na]+	6.064	0.704655017	1	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		18085-97-7	-	-	-	LMPK12111235	-	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O	GLAAQZFBFGEBPS-UHFFFAOYSA-N
Loganin	P	C17H26O10	390.1526	413.1419392	0.356675893	[M+Na]+	5.001	0.716920052	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		18524-94-2	HMDB0247827	C01433	map00902;map01062;map01100;map01110	LMPR0102070001	601562	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(O)CC12	AMBQHHVBBHTQBF-UHFFFAOYSA-N
Schaftoside	P	C26H28O14	564.14791	565.1553756	0.293626636	[M+H]+	5.335	0.946131446	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		51938-32-0	HMDB0033571	C10181	-	LMPK12110207	3550102	OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OCC(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1	MMDUKUSNQNWVET-UHFFFAOYSA-N
(20S)-Protopanaxatriol	P	C30H52O4	476.38656	459.3829126	0.729241742	[M+H-H2O]+	8.146	0.530087247	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		34080-08-5	-	C20716	-	-	-	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C	SHCBCKBYTHZQGZ-CJPZEJHVSA-N
Parthenolide	P	C15H20O3	248.14124	271.1305527	0.454373743	[M+Na]+	6.183	0.641036679	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		20554-84-1	-	C07609	-	LMPR0103090002	7251185	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-PVLRGYAZSA-N
Ferutinin	P	C22H30O4	358.21441	381.2031925	1.165518319	[M+Na]+	7.376	0.502130216	1	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		41743-44-6	HMDB0252237	-	-	-	496289	CC(C)C1(O)CCC2(C)CC=C(C)CC(OC(=O)C3=CC=C(O)C=C3)C12	CYSHNJQMYORNJI-UHFFFAOYSA-N
Dimethyl Citric acid	P	C8H12O7	220.05831	243.0482191	3.222353289	[M+Na]+	4.975	0.598028239	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Tricarboxylic acids and derivatives		53798-97-3	-	-	-	-	-	COC(=O)CC(CC(=O)O)(C(=O)OC)O	OMIHCBSQSYMFDP-UHFFFAOYSA-N
Ailanthone	P	C20H24O7	376.1522	399.1421507	1.995854136	[M+Na]+	5.456	0.608223235	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		981-15-7	-	C08747	-	-	-	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O)O3)O)(OC5)O)C)O	WBBVXGHSWZIJST-RLQYZCPESA-N
Senkyunolide H	P	C12H16O4	224.10486	247.0939793	0.360003259	[M+Na]+	6.147	0.763681089	1	C18	Organoheterocyclic compounds	Isobenzofurans		-		94596-27-7	HMDB0258236	-	-	-	13965088	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-OBEBJBLMSA-N
N-Caffeoyl O-methyltyramine	P	C18H19NO4	313.13141	336.1212389	2.008542861	[M+Na]+	6.505	0.650282586	1	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		189307-47-9	-	-	-	-	-	COC1=CC=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)O	JRKPLTBLTYEYJJ-WEVVVXLNSA-N
Citrinin	P	C13H14O5	250.08413	233.0811585	1.313744567	[M+H-H2O]+	5.663	0.717502153	1	C18	Organoheterocyclic compounds	Benzopyrans		-		518-75-2	HMDB0041857	C16765	-	-	-	[H][C@]1(C)OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@]1([H])C	CQIUKKVOEOPUDV-IYSWYEEDSA-N
Loganic acid	P	C16H24O10	376.13695	399.1263049	0.411943304	[M+Na]+	4.704	0.532759631	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		22255-40-9	HMDB0304409	C01512	map00902;map01110	LMPR01020138	-	CC1C(O)CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C([O-])=O	JNNGEAWILNVFFD-UHFFFAOYSA-M
Beta-Zearalanol	P	C18H26O5	322.17802	345.1671222	0.303604821	[M+Na]+	6.338	0.519478946	1	C18	Phenylpropanoids and polyketides	Macrolides and analogues		-		42422-68-4	-	C14753	-	-	-	CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O	DWTTZBARDOXEAM-JSGCOSHPSA-N
Geranylgeraniol	P	C20H34O	290.26096	273.2577003	0.138784114	[M+H-H2O]+	10.19	0.824159691	1	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		24034-73-9	-	C09094	map00904;map01110	LMPR0104010009	-	CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C	OJISWRZIEWCUBN-QIRCYJPOSA-N
(20R)-Protopanaxadiol	P	C30H52O3	460.39165	483.3812966	0.970015849	[M+Na]+	10.175	0.594090426	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		1/3/7755	-	-	-	LMPR0106080003	-	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C	PYXFVCFISTUSOO-VUFVRDRTSA-N
Strophanthidin	P	C23H32O6	404.21989	427.2087302	0.890166055	[M+Na]+	6.477	0.559001009	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroid lactones		66-28-4	HMDB0258516	C19988	-	LMST01120005	5303	CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1	ODJLBQGVINUMMR-UHFFFAOYSA-N
(+)-Peusedanol	P	C14H16O5	264.09978	247.0965084	0.107673887	[M+H-H2O]+	6.927	0.680696284	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Hydroxycoumarins		20516-23-8	-	-	-	-	-	CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O	WRTWKAQFZYXAEJ-GFCCVEGCSA-N
Nystose	P	C24H42O21	666.22186	689.2110051	0.082433919	[M+Na]+	1.867	0.888762771	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		13133-07-8	HMDB0039176	-	-	-	3707011	OCC1OC(CO)(OCC2(OCC3(OC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O	FLDFNEBHEXLZRX-UHFFFAOYSA-N
Caudatin	P	C28H42O7	490.29305	513.2820805	0.345759527	[M+Na]+	8.62	0.61803086	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Pregnane steroids		38395-02-7	HMDB0249707	-	-	LMST02030262	73816098	CC(C)C(C)=CC(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)=O)C12C	VWLXIXALPNYWFH-UHFFFAOYSA-N
Fraxidin	P	C11H10O5	222.05282	223.0602229	0.463378916	[M+H]+	5.554	0.594729182	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Hydroxycoumarins		525-21-3	-	C17479	-	-	-	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC	QNFBKOHHLAWWTC-UHFFFAOYSA-N
Shanzhiside methyl ester	P	C17H26O11	406.14751	429.1368926	0.449540038	[M+Na]+	4.781	0.576593148	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		64421-28-9	HMDB0258271	-	-	-	-	CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O	KKSYAZCUYVRKML-QDXNKOLPSA-N
8-Epideoxyloganic acid	P	C16H24O9	360.14204	383.1314138	0.482610281	[M+Na]+	4.972	0.598851698	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		88668-99-9	HMDB0037028	C11649	-	-	4490284	CC1CCC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O	DSXFHNSGLYXPNG-UHFFFAOYSA-N
N-Formylcytisine	P	C12H14N2O2	218.10553	241.0950374	1.409261957	[M+Na]+	5.08	0.568950109	1	C18	Alkaloids and derivatives	Lupin alkaloids		Cytisine and derivatives		53007-06-0	-	-	-	-	179619	C1C2CN(CC1C3=CC=CC(=O)N3C2)C=O	PCYQRXYBKKZUSR-VHSXEESVSA-N
Niga-ichigoside F1	P	C36H58O11	666.39792	689.3871708	0.07624671	[M+Na]+	5.724	0.693988743	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		95262-48-9	HMDB0035691	-	-	-	14055729	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O	WKKBYJLXSKPKSC-UHFFFAOYSA-N
Butyl isobutyl phthalate	P	C16H22O4	278.15181	301.1406791	1.189621196	[M+Na]+	7.515	0.940276188	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		17851-53-5	-	-	-	-	-	CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C	UVIVWIFUPKGWGF-UHFFFAOYSA-N
Brefeldin A	P	C16H24O4	280.16746	303.1567648	0.373959467	[M+Na]+	6.125	0.558223621	1	C18	Phenylpropanoids and polyketides	Macrolides and analogues		-		20350-15-6	-	-	-	-	-	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-KQPMLPITSA-N
4'-Hydroxychalcone	P	C15H12O2	224.08373	247.0732102	1.250641677	[M+Na]+	6.235	0.620540664	1	C18	Phenylpropanoids and polyketides	Linear 1,3-diarylpropanoids		Chalcones and dihydrochalcones		2657-25-2	-	C14232	-	-	-	C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)O	UAHGNXFYLAJDIN-IZZDOVSWSA-N
Meisoindigo	P	C17H12N2O2	276.08988	299.0796373	2.018639339	[M+Na]+	7.118	0.614758628	1	C18	Organoheterocyclic compounds	Indoles and derivatives		N-alkylindoles		97207-47-1	HMDB0254414	-	-	-	126274	CN1C(O)=C(C2=CC=CC=C12)C1=C2C=CC=CC2=NC1=O	XZYXCQXTKOYHGK-UHFFFAOYSA-N
Sarracenin	P	C11H14O5	226.08413	227.0916753	1.085013035	[M+H]+	5.387	0.597748638	1	C18	Organoheterocyclic compounds	Dioxanes		1,3-dioxanes		59653-37-1	-	-	-	-	-	CC1C2C3CC(O1)OC2OC=C3C(=O)OC	QGBCGMGBGAHJIT-UHFFFAOYSA-N
Podofilox	P	C22H22O8	414.13147	437.1209023	0.560829941	[M+Na]+	5.888	0.714812118	1	C18	Lignans, neolignans and related compounds	Lignan lactones		Podophyllotoxins		518-28-5	HMDB0015310	C10874	map01061;map01110	-	10607	[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O	YJGVMLPVUAXIQN-XVVDYKMHSA-N
Puerarin 6''-O-Xyloside	P	C26H28O13	548.153	571.1429248	1.322201252	[M+Na]+	5.504	0.529331698	1	C18	Phenylpropanoids and polyketides	Isoflavonoids		Isoflavonoid C-glycosides		114240-18-5	-	-	-	LMPK12050009	-	C1C(C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O	YCFQXQCEEPCZMO-KATYHMCLSA-N
Oxypeucedanin hydrate	P	C16H16O6	304.09469	327.0842841	1.29591275	[M+Na]+	5.729	0.649308064	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Furanocoumarins		2643-85-8	HMDB0256020	-	-	-	-	CC(C)(O)C(O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2	PEWFWDOPJISUOK-UHFFFAOYSA-N
Bigelovin	P	C17H20O5	304.13108	327.1208764	1.961094026	[M+Na]+	6.123	0.559560167	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		3668-14-2	-	-	-	-	3080597	CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2	DCNRYQODUSSOKC-MMLVVLEOSA-N
Decursinol	P	C14H14O4	246.08921	269.0784405	0.124047446	[M+Na]+	6.536	0.780481864	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Pyranocoumarins		23458-02-8	HMDB0040670	C09259	-	-	5376051	CC=C(C)C(=O)OC1CC2=C(OC1(C)C)C=C1OC(=O)C=CC1=C2	AGABNGOXUSXQDD-WZUFQYTHSA-N
Sclareol	P	C20H36O2	308.27153	331.2608523	0.396820679	[M+Na]+	9.979	0.723206508	1	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		515-03-7	HMDB0036827	C09183	map00904;map01110	LMPR0104030010	521332	CC(O)(CCC1C(C)(O)CCC2C(C)(C)CCCC12C)C=C	XVULBTBTFGYVRC-UHFFFAOYSA-N
Methylophiopogonanone B	P	C19H20O5	328.13108	351.1201723	0.328270333	[M+Na]+	7.031	0.769166629	1	C18	Phenylpropanoids and polyketides	Homoisoflavonoids		Homoisoflavans		74805-91-7	-	-	-	-	-	CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)OC)C)O	UFMAZRUMVFVHLY-CYBMUJFWSA-N
Coniferin	P	C16H22O8	342.13147	365.1213054	1.857170818	[M+Na]+	5.568	0.637698332	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		531-29-3	HMDB0013682	C00761	map00940	-	5280372	COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(C=CCO)=C1	SFLMUHDGSQZDOW-FAOXUISGSA-N
Verbenone	P	C10H14O	150.10447	133.1012757	0.70387171	[M+H-H2O]+	5.722	0.923019482	1	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		1196-01-6	HMDB0259787	C09913	-	-	-	CC1=CC(=O)C2CC1C2(C)C	DCSCXTJOXBUFGB-UHFFFAOYSA-N
Rhodojaponin III	P	C20H32O6	368.21989	391.2092245	0.365287652	[M+Na]+	5.854	0.56729611	1	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		26342-66-5	-	-	-	LMPR0104180003	-	CC1(C2C(O2)C3C1(C(CC45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)C	VUMZHZYKXUYIHM-GLHQSWFFSA-N
(R)-Sulforaphane	P	C6H11NOS2	177.02821	195.0628847	4.941268383	[M+NH4]+	5.782	0.57997776	1	C18	Organosulfur compounds	Sulfoxides		-		142825-10-3	-	-	-	-	9577379	CS(=O)CCCCN=C=S	SUVMJBTUFCVSAD-SNVBAGLBSA-N
Poricoic acid B	P	C30H44O5	484.31887	507.308464	0.8134463	[M+Na]+	8.013	0.71172982	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		137551-39-4	-	-	-	-	-	CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C	NXAZWYWJZDFISF-RWENVMIDSA-N
N-Methylcytisine	P	C12H16N2O	204.12626	205.1339406	1.864463779	[M+H]+	0.588	0.919630744	1	C18	Alkaloids and derivatives	Lupin alkaloids		Cytisine and derivatives		486-86-2	-	C10760	-	-	670971	CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2	CULUKMPMGVXCEI-VHSXEESVSA-N
Combretastatin A4	P	C18H20O5	316.13108	339.1203458	0.208243669	[M+Na]+	6.162	0.767767738	1	C18	Phenylpropanoids and polyketides	Stilbenes		-		117048-59-6	HMDB0250413	C20268	-	-	-	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1O	HVXBOLULGPECHP-UHFFFAOYSA-N
Sinapaldehyde	P	C11H12O4	208.07356	209.0812473	1.861557206	[M+H]+	5.594	0.859226821	1	C18	Benzenoids	Phenols		Methoxyphenols		4206-58-0	HMDB0258301	C05610	map00940;map01061;map01100;map01110	-	119216	COC1=CC(C=CC=O)=CC(OC)=C1O	CDICDSOGTRCHMG-UHFFFAOYSA-N
Cleomiscosin A	P	C20H18O8	386.10017	409.0899139	1.408812216	[M+Na]+	5.729	0.696432424	1	C18	Lignans, neolignans and related compounds	Coumarinolignans		-		76948-72-6	-	C09922	-	-	-	COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O	OCBGWPJNUZMLCA-NVXWUHKLSA-N
Pinoresinol dimethyl ether	P	C22H26O6	386.17294	409.1614044	1.904772131	[M+Na]+	6.417	0.640320553	1	C18	Lignans, neolignans and related compounds	Furanoid lignans		-		29106-36-3	-	C10561	-	-	-	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	PEUUVVGQIVMSAW-RZTYQLBFSA-N
3'-Hydroxypuerarin	P	C21H20O10	432.10565	433.1133364	0.894303354	[M+H]+	5.487	0.770527676	1	C18	Phenylpropanoids and polyketides	Isoflavonoids		Isoflavonoid C-glycosides		117060-54-5	-	-	-	LMPK12050041	-	C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)O	GARZMRVWLORUSR-VPRICQMDSA-N
7-Methylcoumarin	P	C10H8O2	160.05243	161.0598511	0.756815601	[M+H]+	4.781	0.52908151	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		-		2445-83-2	-	-	-	-	-	CC1=CC2=C(C=C1)C=CC(=O)O2	DLHXRDUXNVEIEY-UHFFFAOYSA-N
2-Carboxybenzaldehyde	P	C8H6O3	150.0317	133.0285321	0.880298697	[M+H-H2O]+	4.781	0.746831432	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		119-67-5	-	C03057	map01120;map00624	-	-	C1=CC=C(C(=C1)C=O)C(=O)O	DYNFCHNNOHNJFG-UHFFFAOYSA-N
Glycyrrhisoflavone	P	C20H18O6	354.11034	377.0995016	0.108552086	[M+Na]+	6.878	0.675149819	1	C18	Phenylpropanoids and polyketides	Isoflavonoids		Isoflav-2-enes		116709-70-7	-	-	-	-	-	CC(=CCC1=C(C(=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)O)C	JOQWUUJQWPZLAT-UHFFFAOYSA-N
2-Hydroxy-4-methoxybenzaldehyde	P	C8H8O3	152.04735	135.0441446	0.622304394	[M+H-H2O]+	5.568	0.783026416	1	C18	Benzenoids	Phenols		Methoxyphenols		673-22-3	-	-	-	-	-	COC1=CC(=C(C=C1)C=O)O	WZUODJNEIXSNEU-UHFFFAOYSA-N
Paeonolide	P	C20H28O12	460.15808	483.1478791	1.301885328	[M+Na]+	5.354	0.558343075	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		72520-92-4	-	C10715	-	-	-	CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O	IDZZECHGWAZTIB-NYBIBFQCSA-N
Methyl heptadecanoate	P	C18H36O2	284.27153	285.2793399	1.793569138	[M+H]+	10.538	0.580982104	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		1731-92-6	-	-	-	LMFA07010473	-	CCCCCCCCCCCCCCCCC(=O)OC	HUEBIMLTDXKIPR-UHFFFAOYSA-N
Toringin	P	C21H20O9	416.11073	439.0999045	0.061215566	[M+Na]+	6.152	0.568766818	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		1329-10-8	HMDB0036618	-	-	LMPK12110146	74977424	OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC=CC=C2)C(O)C(O)C1O	IRHAYEHCEVRWSB-UHFFFAOYSA-N
2'-Acetylacteoside	P	C31H38O16	666.21599	689.2059154	1.088868521	[M+Na]+	5.497	0.502551955	1	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		94492-24-7	HMDB0245529	-	-	-	21629996	CC1OC(OC2C(OC(=O)C=CC3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2OC(C)=O)C(O)C(O)C1O	ALERZNQPBWWLMW-UHFFFAOYSA-N
Cerevisterol	P	C28H46O3	430.3447	413.3411919	0.483544559	[M+H-H2O]+	11.577	0.656802292	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Ergostane steroids		516-37-0	-	-	-	LMST01031231	-	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)O)C	ARXHRTZAVQOQEU-BRVLHLJYSA-N
Phenethyl ferulate	P	C18H18O4	298.12051	281.1173124	0.343358671	[M+H-H2O]+	7.325	0.565782588	1	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		71835-85-3	-	-	-	-	-	COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=CC=C2)O	CZQNYPBIOHVQQN-CSKARUKUSA-N
Picein	P	C14H18O7	298.10525	321.0953618	3.05858773	[M+Na]+	5.506	0.667822502	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		530-14-3	-	C10720	-	-	-	CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O	GOZCEKPKECLKNO-RKQHYHRCSA-N
Picroside III	P	C25H30O13	538.16864	561.1584224	1.082165217	[M+Na]+	5.493	0.595179957	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		64461-95-6	-	-	-	-	251915327	-	LNEPOXFFQSENCJ-UHFFFAOYSA-N
Linderalactone	P	C15H16O3	244.10995	267.0993983	1.016998279	[M+Na]+	6.964	0.652937882	1	C18	Organoheterocyclic compounds	Dihydrofurans		Furanones		728-61-0	-	C17425	-	-	-	CC1=CCCC2=CC(C3=C(C1)OC=C3C)OC2=O	LWCKQMHMTSRRAA-VVOKDJNJSA-N
Dehydrodiisoeugenol	P	C20H22O4	326.15181	309.1492297	2.206748137	[M+H-H2O]+	5.991	0.514598426	1	C18	Phenylpropanoids and polyketides	2-arylbenzofuran flavonoids		-		2680-81-1	HMDB0250949	C10650	-	-	73548	COC1=C2OC(C(C)C2=CC(C=CC)=C1)C1=CC=C(O)C(OC)=C1	ITDOFWOJEDZPCF-UHFFFAOYSA-N
Nardosinone	P	C15H22O3	250.15689	251.1642195	0.118034035	[M+H]+	5.647	0.682485761	1	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		23720-80-1	HMDB0255460	-	-	-	168136	CC1CCC=C2C1(C3C(CC2=O)OOC3(C)C)C	KXGHHSIMRWPVQM-JWFUOXDNSA-N
Isocurcumenol	P	C15H22O2	234.16198	235.1694828	0.865949494	[M+H]+	6.086	0.735112742	1	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		24063-71-6	HMDB0036647	-	-	-	5255901	CC1CCC2C(=C)CC3(O)OC12CC3=C(C)C	DEBDFZGNZTYPMF-UHFFFAOYSA-N
2,4,5-Trimethoxybenzoic acid	P	C10H12O5	212.06847	235.0579396	1.271119587	[M+Na]+	5.123	0.560152839	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		490-64-2	-	-	-	-	-	COC1=CC(=C(C=C1C(=O)O)OC)OC	KVZUCOGWKYOPID-UHFFFAOYSA-N
Bavachalcone	P	C20H20O4	324.13616	347.1251172	0.74895311	[M+Na]+	6.937	0.55531478	1	C18	Phenylpropanoids and polyketides	Linear 1,3-diarylpropanoids		Chalcones and dihydrochalcones		28448-85-3	HMDB0248885	-	-	LMPK12120046	480795	CC(C)=CCC1=CC(C(=O)C=CC2=CC=C(O)C=C2)=C(O)C=C1O	BLZGPHNVMRXDCB-UHFFFAOYSA-N
Fraxinol	P	C11H10O5	222.05282	245.0424666	2.011323171	[M+Na]+	5.464	0.550288658	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Hydroxycoumarins		486-28-2	-	-	-	-	-	COC1=C(C(=C2C=CC(=O)OC2=C1)OC)O	PBPNOAHYDPHKFH-UHFFFAOYSA-N
Shogaol	P	C17H24O3	276.17255	277.178877	3.523014959	[M+H]+	6.632	0.690336923	1	C18	Benzenoids	Phenols		Methoxyphenols		555-66-8	-	C10494	-	-	5281794	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC	OQWKEEOHDMUXEO-BQYQJAHWSA-N
Sec-O-Glucosylhamaudol	P	C21H26O10	438.1526	461.1420155	0.491880605	[M+Na]+	5.428	0.551038242	1	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		80681-44-3	HMDB0258199	C17484	-	-	10478277	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC4C(C(C(C(O4)CO)O)O)O)(C)C)O	QVUPQEXKTXSMKX-JJDILSOYSA-N
12-Epinapelline	P	C22H33NO3	359.24604	342.2428705	0.363278727	[M+H-H2O]+	5.935	0.591227282	1	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		110064-71-6	-	C08700	-	-	-	CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C	AZAZKLKDEOMJBJ-UHFFFAOYSA-N
(-)-Syringaresinol	P	C22H26O8	418.16277	401.1597437	0.654550521	[M+H-H2O]+	5.496	0.926074191	1	C18	Lignans, neolignans and related compounds	Furanoid lignans		-		6216-81-5	-	-	-	-	11604108	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC	KOWMJRJXZMEZLD-WRMVBYCNSA-N
Forsythoside E	P	C20H30O12	462.17373	485.1634337	1.089891329	[M+Na]+	5.215	0.521138743	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		93675-88-8	-	-	-	-	-	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)O)O	QIMGUQIHCNDUKU-OJJLXHDHSA-N
Phaseoloidin	P	C14H18O9	330.09509	353.0845541	0.800139699	[M+Na]+	5.001	0.581463243	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		118555-82-1	-	-	-	-	-	C1=CC(=C(C=C1O)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	MVFYXXNAFZRZAM-RGCYKPLRSA-N
8-Epidiosbulbin E acetate	P	C21H24O7	388.1522	411.141785	0.991879987	[M+Na]+	5.697	0.608467119	1	C18	Organoheterocyclic compounds	Naphthopyrans		-		91095-48-6	HMDB0035110	-	-	-	131751666	CC(=O)OC1CC2C(=O)OC(CC2(C)C2CC3CC(C12)C(=O)O3)C1=COC=C1	DYSOIAQEKRDXRB-UHFFFAOYSA-N
Licoisoflavone B	P	C20H16O6	352.09469	353.1011152	2.48458703	[M+H]+	5.799	0.556904992	1	C18	Phenylpropanoids and polyketides	Isoflavonoids		Pyranoisoflavonoids		66056-30-2	-	-	-	LMPK12050309	-	CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=CC(=CC(=C4C3=O)O)O)C	KIZPADOTOCPASX-UHFFFAOYSA-N
Paederosidic acid methyl ester	P	C19H26O12S	478.1145	501.1041585	0.958900462	[M+Na]+	5.142	0.552415972	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		122413-01-8	-	-	-	-	-	COC(=O)C1=COC(C2C1C(C=C2COC(=O)SC)O)OC3C(C(C(C(O3)CO)O)O)O	JNDNZIPLLDTLQK-DILZHRMZSA-N
Methylophiopogonone A	P	C19H16O6	340.09469	363.0836754	0.630989987	[M+Na]+	6.227	0.711560783	1	C18	Phenylpropanoids and polyketides	Homoisoflavonoids		Homoisoflavones		74805-90-6	-	C17473	-	-	-	CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C)O	AUTZLTCWRDPAPV-UHFFFAOYSA-N
Magnolioside	P	C16H18O9	354.09509	377.0851596	2.455920693	[M+Na]+	5.346	0.572707795	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Coumarin glycosides		20186-29-2	-	-	-	-	-	COC1=C(C=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)CO)O)O)O	WBAVLTNIRYDCPM-YMILTQATSA-N
Britannin	P	C19H26O7	366.16786	389.1571383	0.213717818	[M+Na]+	6.083	0.537370256	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		33627-28-0	-	-	-	-	-	CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2	JXEGMONJOSAULB-IZZBGLMFSA-N
trans-Chalcone	P	C15H12O	208.08881	231.0781879	0.854792817	[M+Na]+	6.872	0.53422695	1	C18	Phenylpropanoids and polyketides	Linear 1,3-diarylpropanoids		Chalcones and dihydrochalcones		614-47-1	HMDB0003066	C01484	-	-	-	C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2	DQFBYFPFKXHELB-VAWYXSNFSA-N
Artemisinin	P	C15H22O5	282.14673	305.1362551	1.152242321	[M+Na]+	5.513	0.706992978	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		63968-64-9	-	C09538	-	LMPR0103190003	68827	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-NNWCWBAJSA-N
(-)-Camphoric acid	P	C10H16O4	200.10486	223.0941825	0.612377595	[M+Na]+	5.946	0.674845766	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Dicarboxylic acids and derivatives		560-09-8	-	-	-	-	219463	CC1(C(CCC1(C)C(=O)O)C(=O)O)C	LSPHULWDVZXLIL-QUBYGPBYSA-N
Isosakuranetin	P	C16H14O5	286.08413	287.0912187	0.738720529	[M+H]+	6.741	0.637898066	1	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		480-43-3	HMDB0253690	C05334	-	LMPK12140355	5118250	COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	HMUJXQRRKBLVOO-UHFFFAOYSA-N
Cistanoside F	P	C21H28O13	488.153	511.1430976	1.83877151	[M+Na]+	5.151	0.754366868	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acyl glycosides		97411-47-7	-	-	-	-	-	CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O	KARNWFDIYRKBOE-BHSPTIPFSA-N
Orcinol gentiobioside	P	C19H28O12	448.15808	471.1472377	0.094419213	[M+Na]+	5.171	0.553252121	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		164991-86-0	-	-	-	-	-	CC1=CC(=CC(=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O	XZPNBJLXZMBECP-SKYGPZSASA-N
Maohuoside A	P	C27H32O12	548.18938	571.1795482	1.766154917	[M+Na]+	5.63	0.680236322	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		128988-55-6	-	-	-	-	-	CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)O	KKZRHUJZVYWXFJ-RGLOOMPQSA-N
Pinostilbene	P	C15H14O3	242.0943	225.0910467	0.192699659	[M+H-H2O]+	7.657	0.506801078	1	C18	Phenylpropanoids and polyketides	Stilbenes		-		42438-89-1	-	C20154	-	-	-	COC1=CC(=CC(=C1)O)C=CC2=CC=C(C=C2)O	KUWZXOMQXYWKBS-NSCUHMNNSA-N
2-Hydroxymethyltetrahydropyran	P	C6H12O2	116.08373	117.0911857	1.341114487	[M+H]+	6.285	0.999772601	1	C18	Organoheterocyclic compounds	Oxanes		-		100-72-1	-	-	-	-	7524	C1CCOC(C1)CO	ROTONRWJLXYJBD-UHFFFAOYSA-N
(E/Z)-Ginkgolic acid C17:2	P	C24H36O3	372.26644	395.2564841	2.267328685	[M+Na]+	10.076	0.501594347	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		102811-39-2	-	-	-	-	101926662	CCCCCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	OFFQPVDOVYHTBX-AVQMFFATSA-N
Crenulatin	P	C11H20O6	248.12599	271.1155336	1.384965964	[M+Na]+	5.665	0.586942377	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		63026-02-8	-	-	-	-	5316128	CC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O	ZEGGZNOPAPRAIG-SPFKKGSWSA-N
9-Hydroxyoctadecanoic acid	P	C18H36O3	300.26644	283.2636314	1.636553625	[M+H-H2O]+	9.891	0.747398278	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		3384-24-5	HMDB0061661	-	-	LMFA02000127	9570127	CCCCCCCCCC(O)CCCCCCCC(O)=O	RKHXDCVAPIMDMG-UHFFFAOYSA-N
Triptonide	P	C20H22O6	358.14164	359.1490763	0.380644356	[M+H]+	5.536	0.72984792	1	C18	Organoheterocyclic compounds	Oxepanes		-		38647-11-9	HMDB0259271	-	-	-	65411	CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2=O)O7)COC6=O)C	SWOVVKGLGOOUKI-ZHGGVEMFSA-N
Leucoside	P	C26H28O15	580.14283	603.1323112	0.484705861	[M+Na]+	5.277	0.549493767	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		27661-51-4	-	-	-	LMPK12111729	-	C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O	RXAXTTGJEMODPY-CJNLAGEVSA-N
Luteolin 5-O-glucoside	P	C21H20O11	448.10056	471.0903062	1.218974676	[M+Na]+	5.38	0.772349147	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		20344-46-1	-	-	-	LMPK12110637	-	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O	KBGKQZVCLWKUDQ-QNDFHXLGSA-N
Geniposide	P	C17H24O10	388.13695	411.12635	0.515345524	[M+Na]+	5.253	0.605404214	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		24512-63-8	HMDB0252679	C09781	-	LMPR0102070058	3515873	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC=C2CO	IBFYXTRXDNAPMM-UHFFFAOYSA-N
trans,trans-2,4-Decadienal	P	C10H16O	152.12011	135.1167403	0.458038237	[M+H-H2O]+	8.973	0.604250373	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		25152-84-5	HMDB0036598	-	-	LMFA06000057	-	CCCCCC=CC=CC=O	JZQKTMZYLHNFPL-BLHCBFLLSA-N
Peimine	P	C27H45NO3	431.33994	414.336692	0.120444882	[M+H-H2O]+	5.837	0.623879219	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroidal alkaloids		23496-41-5	HMDB0256205	C10830	-	-	131900	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O	IUKLSMSEHKDIIP-BZMYINFQSA-N
Betulinaldehyde	P	C30H48O2	440.36543	441.3725669	0.370389172	[M+H]+	10.88	0.70350315	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		13159-28-9	-	-	-	-	99615	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O	FELCJAPFJOPHSD-ROUWMTJPSA-N
Saikogenin F	P	C30H48O4	472.35526	495.3444294	0.064713678	[M+Na]+	7.001	0.695488329	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		14356-59-3	-	-	-	-	21594261	CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C	IUBQSOTVBGNWDI-CUMBFETHSA-N
Tormentic acid	P	C30H48O5	488.35018	511.3397165	0.689030746	[M+Na]+	6.342	0.593957991	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		13850-16-3	HMDB0036651	-	-	-	13653335	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@@H](O)C2(C)C	OXVUXGFZHDKYLS-QUFHAEKXSA-N
Lupenone	P	C30H48O	424.37052	425.3777173	0.241956593	[M+H]+	10.134	0.736649346	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		1617-70-5	HMDB0254213	C16990	-	-	323075	CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12	GRBHNQFQFHLCHO-UHFFFAOYSA-N
Ergolide	P	C17H22O5	306.14673	329.136025	0.310299525	[M+Na]+	6.192	0.622454199	1	C18	Organoheterocyclic compounds	Diazinanes		Piperazines		54999-07-4	-	-	-	-	-	CC1CC2C(C(C3(C1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2	MSMRLFVBNHULKL-UHFFFAOYSA-N
4-Allylcatechol	P	C9H10O2	150.06808	133.064732	0.319797082	[M+H-H2O]+	6.748	0.962962159	1	C18	Benzenoids	Phenols		Benzenediols		1126-61-0	-	-	-	-	-	C=CCC1=CC(=C(C=C1)O)O	FHEHIXJLCWUPCZ-UHFFFAOYSA-N
Sweroside	P	C16H22O9	358.12639	381.1157639	0.485634457	[M+Na]+	5.252	0.598132073	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		14215-86-2	HMDB0258643	C17071	-	-	161036	OCC1OC(OC2OC=C3C(CCOC3=O)C2C=C)C(O)C(O)C1O	VSJGJMKGNMDJCI-UHFFFAOYSA-N
Decursin	P	C19H20O5	328.13108	329.1383583	0.066017958	[M+H]+	7.025	0.524832503	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Pyranocoumarins		5928-25-6	HMDB0250923	C09258	-	-	611537	CC(C)=CC(=O)OC1CC2=CC3=C(OC(=O)C=C3)C=C2OC1(C)C	CUKSFECWKQBVED-UHFFFAOYSA-N
Helicin	P	C13H16O7	284.08961	307.0796197	2.849995595	[M+Na]+	5.453	0.563686531	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		618-65-5	-	-	-	-	-	C1=CC=C(C(=C1)C=O)OC2C(C(C(C(O2)CO)O)O)O	BGOFCVIGEYGEOF-UJPOAAIJSA-N
meso-Dihydroguaiaretic acid	P	C20H26O4	330.18311	353.1723798	0.211439104	[M+Na]+	6.027	0.593415209	1	C18	Lignans, neolignans and related compounds	Dibenzylbutane lignans		-		66322-34-7	HMDB0251316	-	-	-	161924	COC1=CC(CC(C)C(C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	ADFOLUXMYYCTRR-UHFFFAOYSA-N
Ethyl-p-methoxyhydrocinnamate	P	C12H16O3	208.10995	231.0993391	0.90882359	[M+Na]+	6.186	0.518629588	1	C18	Benzenoids	Phenol ethers		Anisoles		22767-72-2	-	-	-	-	-	CCOC(=O)CCC1=CC=C(C=C1)OC	BDSDTKZBFYSNLI-UHFFFAOYSA-N
Isosaponarin	P	C27H30O15	594.15848	617.147902	0.373621634	[M+Na]+	5.349	0.846238822	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		19416-87-6	-	-	-	LMPK12110312	-	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	SFNFQCXADNWOCI-KETMJRJWSA-N
Eleutheroside C	P	C8H16O6	208.09469	231.0841394	1.198401612	[M+Na]+	5.02	0.597854336	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		15486-24-5	-	-	-	-	-	CCOC1C(C(C(C(O1)CO)O)O)O	WYUFTYLVLQZQNH-HNEXDWKRSA-N
Asperuloside	P	C18H22O11	414.11622	437.1059179	1.202388115	[M+Na]+	5.351	0.537534785	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		14259-45-1	HMDB0248667	C09769	map00902;map01110	-	233330	CC(=O)OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C23	IBIPGYWNOBGEMH-UHFFFAOYSA-N
1,4-D-Gulonolactone	P	C6H10O6	178.04774	196.081839	1.679144318	[M+NH4]+	1.409	0.916095352	1	C18	Organoheterocyclic compounds	Lactones		Gamma butyrolactones		7/2/6322	-	C05410	-	-	-	C(C(C1C(C(C(=O)O1)O)O)O)O	SXZYCXMUPBBULW-LECHCGJUSA-N
4-Hydroxyacetophenone	P	C8H8O2	136.05243	137.0598094	0.583629781	[M+H]+	5.594	0.583340749	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		99-93-4	-	C10700	-	-	-	CC(=O)C1=CC=C(C=C1)O	TXFPEBPIARQUIG-UHFFFAOYSA-N
Nicotinic acid riboside	P	C11H13NO6	255.07429	256.0816327	0.167488119	[M+H]+	1.427	0.868773097	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		17720-18-2	HMDB0006809	-	-	-	161234	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[N+]1=CC=CC(=C1)C(O)=O	PUEDDPCUCPRQNY-ZYUZMQFOSA-O
1,1,1,1-Kestohexaose	P	C36H62O31	990.32751	1013.316998	0.291057925	[M+Na]+	1.492	0.84573809	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		62512-19-0	-	-	-	-	-	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)COC6(C(C(C(O6)CO)O)O)CO)O)O)O)O	BWRYDXSZCCQXIF-TWMOFSFSSA-N
1F-Fructofuranosylnystose	P	C30H52O26	828.27469	851.2638856	0.005322903	[M+Na]+	1.476	0.840402033	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		59432-60-9	-	-	-	-	-	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)CO)O)O)O)O	QNTKVQQLMHZOKP-NEJDVEAASA-N
Kainic acid	P	C10H15NO4	213.10011	196.0973666	2.61204311	[M+H-H2O]+	5.019	0.952321877	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		487-79-6	HMDB0253757	C12819	-	-	10255	CC(=C)C1CNC(C1CC(O)=O)C(O)=O	VLSMHEGGTFMBBZ-UHFFFAOYSA-N
Diosgenin	P	C27H42O3	414.3134	437.3026111	0.026737144	[M+Na]+	10.167	0.894044916	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		512-04-9	HMDB0242671	C08898	map01060	LMST01080037	234096	CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CO1	WQLVFSAGQJTQCK-UHFFFAOYSA-N
Wilforlide A	P	C30H46O3	454.3447	437.3408949	1.111682976	[M+H-H2O]+	8.207	0.758197762	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		84104-71-2	HMDB0035791	-	-	-	5257561	CC12CC(OC1=O)C1(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C1C2	HHQJBWYXBWOFJY-UHFFFAOYSA-N
Gitogenin	P	C27H44O4	432.32396	415.3203559	0.703350756	[M+H-H2O]+	8.072	0.673092533	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		511-96-6	-	C08899	-	LMST01080010	-	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1	FWCXELAAYFYCSR-RYKNUXCGSA-N
Tris(2,4-di-tert-butylphenyl)phosphate	P	C42H63O4P	662.4464	663.4531433	0.840337734	[M+H]+	10.996	0.96977369	1	C18	Organic acids and derivatives	Organic phosphoric acids and derivatives		Phosphate esters		95906-11-9	-	-	-	-	14572930	CC(C)(C)C1=CC(=C(C=C1)OP(=O)(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C	AZSKHRTUXHLAHS-UHFFFAOYSA-N
Dihydrotanshinone I	P	C18H14O3	278.09429	301.0835353	0.16298905	[M+Na]+	7.885	0.807119689	1	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		87205-99-0	-	-	-	-	11425923	CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C	HARGZZNYNSYSGJ-JTQLQIEISA-N
3-(3,4,5-Trimethoxyphenyl)propanoic acid	P	C12H16O5	240.09978	223.0964207	0.247091222	[M+H-H2O]+	6.303	0.59995552	1	C18	Phenylpropanoids and polyketides	Phenylpropanoic acids		-		25173-72-2	HMDB0030254	-	-	-	64860	COC1=CC(CCC(O)=O)=CC(OC)=C1OC	ZCYXGVJUZBKJAI-UHFFFAOYSA-N
all-trans-4-Oxoretinoic acid	P	C20H26O3	314.18819	297.1857031	2.58808636	[M+H-H2O]+	7.054	0.73558571	1	C18	Lipids and lipid-like molecules	Prenol lipids		Retinoids		38030-57-8	HMDB0006285	C16678	map01100;map00830	LMPR01090026	6437063	CC(C=CC1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O	GGCUJPCCTQNTJF-FRCNGJHJSA-N
Tetrahydrocortisone	P	C21H32O5	364.22498	387.213899	0.771506611	[M+Na]+	8.199	0.699163637	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Hydroxysteroids		53-05-4	HMDB0000903	C05470	map00140	LMST02030098	12444617	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C	SYGWGHVTLUBCEM-SDYDLROXSA-N
D-Erythro-dihydrosphingosine	P	C18H39NO2	301.29808	302.3051641	0.71649674	[M+H]+	7.924	0.957592806	1	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		764-22-7	HMDB0000269	C00836	map00600;map04071;map01100	LMSP01020001	91486	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO	OTKJDMGTUTTYMP-ZWKOTPCHSA-N
4-Ethylphenol	P	C8H10O	122.07317	123.0806143	1.182158496	[M+H]+	4.739	0.616337141	1	C18	Benzenoids	Phenols		1-hydroxy-2-unsubstituted benzenoids		123-07-9	HMDB0029306	C13637	map00363;map01120	-	31242	CCC1=CC=C(O)C=C1	HXDOZKJGKXYMEW-UHFFFAOYSA-N
Epiandrosterone	P	C19H30O2	290.22458	313.2140312	0.865424562	[M+Na]+	7.791	0.532758026	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Androstane steroids		481-29-8	HMDB0000365	C07635	map01120;map00984	LMST02020023	11055399	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@@H](O)CC[C@]12C	QGXBDMJGAMFCBF-QRIARFFBSA-N
2'-Deoxyadenosine	P	C10H13N5O3	251.10184	252.1092639	0.49340366	[M+H]+	4.016	0.999300584	1	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		Purine 2'-deoxyribonucleosides		958-09-8	HMDB0000101	C00559	map00230;map01100	-	13730	NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1	OLXZPDWKRNYJJZ-RRKCRQDMSA-N
3-Oxo-4,6-choladien-24-oic acid	P	C24H34O3	370.2508	393.240804	2.171631235	[M+Na]+	9.513	0.738245929	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Bile acids, alcohols and derivatives		88179-71-9	HMDB0000476	-	-	LMST04010235	5283992	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C	CREVIXFSUWYGRJ-IHMUCKAYSA-N
Prostaglandin E1	P	C20H34O5	354.24063	377.2298776	0.134311386	[M+Na]+	6.095	0.85332049	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Eicosanoids		745-65-3	HMDB0001442	C04741	-	LMFA03010134	5280723	CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O	GMVPRGQOIOIIMI-DWKJAMRDSA-N
Thiamine	P	C12H16N4OS	264.10448	265.1118547	0.282989512	[M+H]+	1.387	0.876970008	1	C18	Organoheterocyclic compounds	Diazines		Pyrimidines and pyrimidine derivatives		67-03-8	HMDB0000235	C00378	map00730;map01100;map02010;map04122;map04977	-	1130	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO	JZRWCGZRTZMZEH-UHFFFAOYSA-N
Deoxycorticosterone acetate	P	C23H32O4	372.23006	355.2265057	0.683123999	[M+H-H2O]+	7.522	0.649459278	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Pregnane steroids		56-47-3	HMDB0251003	C14554	-	-	3001	CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	VPGRYOFKCNULNK-UHFFFAOYSA-N
Ginkgolide C	P	C20H24O11	440.13186	441.1388034	0.810181944	[M+H]+	5.369	0.522733859	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		15291-76-6	HMDB0036860	C07603	-	LMPR0104540003	161120	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O	AMOGMTLMADGEOQ-UHFFFAOYSA-N
Adenosine-2'-monophosphate	P	C10H14N5O7P	347.06309	348.070243	0.423622766	[M+H]+	1.42	0.797884882	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		130-49-4	HMDB0011617	C00946	-	-	53481006	NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O	QDFHPFSBQFLLSW-VTHZCTBJSA-N
Matairesinol	P	C20H22O6	358.14164	381.1315652	2.025009164	[M+Na]+	5.623	0.723786119	1	C18	Lignans, neolignans and related compounds	Furanoid lignans		Tetrahydrofuran lignans		580-72-3	HMDB0035698	C10682	map01061;map01110	-	119205	COC1=C(O)C=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)=C1	MATGKVZWFZHCLI-LSDHHAIUSA-N
3-(3-Methoxyphenyl)propionic acid	P	C10H12O3	180.07864	203.0679698	0.720926202	[M+Na]+	6.02	0.537619088	1	C18	Phenylpropanoids and polyketides	Phenylpropanoic acids		-		10516-71-9	HMDB0011751	-	-	-	66336	COC1=CC=CC(CCC(O)=O)=C1	BJJQJLOZWBZEGA-UHFFFAOYSA-N
4-Carboxypyrazole	P	C4H4N2O2	112.02728	113.0348826	2.700878295	[M+H]+	2.425	0.503715438	1	C18	Organoheterocyclic compounds	Azoles		Pyrazoles		37718-11-9	HMDB0060760	-	-	-	3015937	OC(=O)C1=CNN=C1	IMBBXSASDSZJSX-UHFFFAOYSA-N
Pyridoxine	P	C8H11NO3	169.07389	170.0813361	0.864380739	[M+H]+	2.346	0.841598604	1	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridoxines		65-23-6	HMDB0000239	C00314	map01100;map01120;map00750	-	1054	CC1=C(O)C(CO)=C(CO)C=N1	LXNHXLLTXMVWPM-UHFFFAOYSA-N
Phytosphingosine	P	C18H39NO3	317.29299	300.2896141	0.239208102	[M+H-H2O]+	7.575	0.899800736	1	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		554-62-1	HMDB0004610	C12144	map00600;map01100	LMSP01030001	122121	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	AERBNCYCJBRYDG-KSZLIROESA-N
1-Kestose	P	C18H32O16	504.16904	527.1579924	0.491183415	[M+Na]+	1.508	0.963904338	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		470-69-9	HMDB0011729	C03661	-	-	440080	OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	VAWYEUIPHLMNNF-OESPXIITSA-N
11-Beta-hydroxyandrostenedione	P	C19H26O3	302.1882	325.1766235	2.569579802	[M+Na]+	5.17	0.506059718	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Androstane steroids		382-44-5	HMDB0006773	C05284	-	LMST02020066	4762	[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	WSCUHXPGYUMQEX-KCZNZURUSA-N
Caryophyllene oxide	P	C15H24O	220.18272	221.1900571	0.168327832	[M+H]+	9.369	0.746876874	1	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		1139-30-6	HMDB0036789	C16908	-	-	14350	CC12CCC3C(CC3(C)C)C(=C)CCC1O2	NVEQFIOZRFFVFW-UHFFFAOYSA-N
Imidazol-1-yl-acetic acid	P	C5H6N2O2	126.04293	127.0503879	1.252785309	[M+H]+	1.427	0.512557191	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		22884-10-2	HMDB0029736	-	-	-	656129	OC(=O)CN1C=CN=C1	QAFBDRSXXHEXGB-UHFFFAOYSA-N
4-Hydroxyestrone	P	C18H22O3	286.15689	269.1540441	1.587019956	[M+H-H2O]+	5.703	0.744557589	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Estrane steroids		3131-23-5	HMDB0005895	-	-	LMST02010056	53477797	C[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O	XQZVQQZZOVBNLU-KQWCVQSUSA-N
sn-Glycero-3-phosphocholine	P	C8H20NO6P	257.10283	258.1099758	0.599700462	[M+H]+	1.332	0.997249087	1	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		28319-77-9	HMDB0000086	C00670	map00564;map00565;map05231	-	657272	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO	SUHOQUVVVLNYQR-MRVPVSSYSA-N
Moracin M	P	C14H10O4	242.05791	243.0656471	1.80579544	[M+H]+	5.322	0.786064445	1	C18	Phenylpropanoids and polyketides	2-arylbenzofuran flavonoids		-		56317-21-6	HMDB0033307	-	-	-	185848	OC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1	LHPRYOJTASOZGJ-UHFFFAOYSA-N
3-Oxo-7-hydroxychol-4-enoic acid	P	C24H36O4	388.26136	411.2505948	0.089665366	[M+Na]+	7.948	0.523413244	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Bile acids, alcohols and derivatives		14772-95-3	HMDB0062744	-	-	LMST04010239	193493	[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	CFLVYJJIZHNITM-NLXMLWGDSA-N
Triacetin	P	C9H14O6	218.07904	241.0685274	1.317790022	[M+Na]+	5.636	0.513128193	1	C18	Lipids and lipid-like molecules	Glycerolipids		Triradylcglycerols		102-76-1	HMDB0029592	D00384	-	LMGL03012615	5541	CC(=O)OCC(COC(C)=O)OC(C)=O	URAYPUMNDPQOKB-UHFFFAOYSA-N
(+/-) Anabasine	P	C10H14N2	162.1157	185.1051722	1.678974504	[M+Na]+	5.935	0.690749959	1	C18	Alkaloids and derivatives	-		-		13078-04-1	HMDB0004350	C11357	-	-	2181	C1CCC(NC1)C1=CN=CC=C1	MTXSIJUGVMTTMU-UHFFFAOYSA-N
o-Toluic acid	P	C8H8O2	136.05243	119.0493258	1.438935674	[M+H-H2O]+	4.774	0.86982752	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		118-90-1	HMDB0002340	C07215	map00622;map01120;map01100;map01220	-	8373	CC1=CC=CC=C1C(O)=O	ZWLPBLYKEWSWPD-UHFFFAOYSA-N
Indole-3-carbinol	P	C9H9NO	147.06841	130.0652347	0.8478024	[M+H-H2O]+	5.244	0.817417176	1	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		700-06-1	HMDB0005785	-	-	-	3712	OCC1=CNC2=C1C=CC=C2	IVYPNXXAYMYVSP-UHFFFAOYSA-N
LysoPC(14:0/0:0)	P	C22H46NO7P	467.30119	468.3081379	0.753558385	[M+H]+	8.664	0.939829654	1	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		20559-16-4	HMDB0010379	-	-	LMGP01050012	460604	CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	VXUOFDJKYGDUJI-OAQYLSRUSA-N
Riboflavin	P	C17H20N4O6	376.13829	399.1283038	2.163665127	[M+Na]+	5.643	0.597531141	1	C18	Organoheterocyclic compounds	Pteridines and derivatives		Alloxazines and isoalloxazines		83-88-5	HMDB0000244	C00255	map00740;map01100;map01110;map04977	-	493570	CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1	AUNGANRZJHBGPY-SCRDCRAPSA-N
Isorhamnetin	P	C16H12O7	316.05831	317.0663074	2.206678274	[M+H]+	5.405	0.785247703	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavones		480-19-3	HMDB0002655	C10084	-	LMPK12110002	5281654	COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	IZQSVPBOUDKVDZ-UHFFFAOYSA-N
Cyclo(his-pro)	P	C11H14N4O2	234.11168	235.1189806	0.002747663	[M+H]+	2.648	0.586690343	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		936749-56-3	HMDB0002053	-	-	-	65137	[H][C@@]12CCCCN1C(=O)[C@H](CC1=CN=CN1)NC2=O	LCXWQHWWTPOAFI-UWVGGRQHSA-N
Piceatannol	P	C14H12O4	244.07356	227.0702859	0.105978948	[M+H-H2O]+	6.747	0.705475807	1	C18	Phenylpropanoids and polyketides	Stilbenes		-		10083-24-6	HMDB0004215	C05901	-	LMPK13090006	667639	OC1=CC(C=CC2=CC(O)=C(O)C=C2)=CC(O)=C1	CDRPUGZCRXZLFL-OWOJBTEDSA-N
2'-O-Methyladenosine	P	C11H15N5O4	281.11241	282.1197879	0.27723336	[M+H]+	4.823	0.822509543	1	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		2140-79-6	HMDB0004326	-	-	-	317398	COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12	FPUGCISOLXNPPC-UHFFFAOYSA-N
Phloretin	P	C15H14O5	274.08413	297.0736277	1.086001678	[M+Na]+	5.74	0.599441682	1	C18	Phenylpropanoids and polyketides	Linear 1,3-diarylpropanoids		Chalcones and dihydrochalcones		60-82-2	HMDB0003306	C00774	-	LMPK12120525	4788	OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1	VGEREEWJJVICBM-UHFFFAOYSA-N
4',5,7-Trimethoxyflavone	P	C18H16O5	312.09978	313.1068794	0.642779303	[M+H]+	5.66	0.531815741	1	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		5631-70-9	HMDB0030842	-	-	LMPK12111071	79730	COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C=C(OC)C=C2O1	ZXJJBDHPUHUUHD-UHFFFAOYSA-N
Methyl p-tert-butylphenylacetate	P	C13H18O2	206.13068	229.1201521	1.319848913	[M+Na]+	6.265	0.554812995	1	C18	Benzenoids	Benzene and substituted derivatives		Phenylpropanes		3549-23-3	HMDB0036240	-	-	-	605629	COC(=O)CC1=CC=C(C=C1)C(C)(C)C	HXVTYMWVMVKVTF-UHFFFAOYSA-N
1-Monomyristin	P	C17H34O4	302.24571	285.2421165	0.970951641	[M+H-H2O]+	8.958	0.853876935	1	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		589-68-4	HMDB0304951	-	-	-	79050	CCCCCCCCCCCCCC(=O)OCC(O)CO	DCBSHORRWZKAKO-UHFFFAOYSA-N
AKBA	P	C32H48O5	512.35018	535.339806	0.831434596	[M+Na]+	8.22	0.525163038	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		67416-61-9	HMDB0036672	-	-	LMPR0106180024	45359902	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C	HMMGKOVEOFBCAU-MFIYSICPSA-N
DEHP	P	C24H38O4	390.27701	413.2659099	0.769035727	[M+Na]+	10.605	0.875672952	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		117-81-7	HMDB0249243	C03690	-	-	-	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	BJQHLKABXJIVAM-UHFFFAOYSA-N
Hesperidin	P	C28H34O15	610.18978	633.1796488	1.096094997	[M+Na]+	5.438	0.524057058	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		520-26-3	HMDB0003265	C09755	-	LMPK12140451	10621	COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O	QUQPHWDTPGMPEX-UNZJSITISA-N
Maltotetraose	P	C24H42O21	666.22186	689.2108268	0.350100109	[M+Na]+	1.486	0.893584011	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		34612-38-9	HMDB0001296	C02052	-	-	439639	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	LUEWUZLMQUOBSB-AYQJAVFRSA-N
Citicoline	P	C14H26N4O11P2	488.10733	489.1144476	0.37367067	[M+H]+	1.38	0.915728329	1	C18	Nucleosides, nucleotides, and analogues	Pyrimidine nucleotides		Pyrimidine ribonucleotides		987-78-0	HMDB0001413	C00307	map00564;map01100;map05231	-	13805	C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O	RZZPDXZPRHQOCG-OJAKKHQRSA-O
Fructosyl-lysine	P	C12H24N2O7	308.15835	309.1657543	0.338604328	[M+H]+	1.211	0.854001056	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		21291-40-7	HMDB0034879	C16488	-	-	131751634	NC(CCCCNCC1(O)OC(CO)C(O)C1O)C(O)=O	ZAWLGBRDVQURAK-UHFFFAOYSA-N
Phosphorylcholine	P	C5H14NO4P	183.06605	206.0554115	0.882331224	[M+Na]+	1.299	0.72155076	1	C18	Organic nitrogen compounds	Organonitrogen compounds		Quaternary ammonium salts		4/4/3616	HMDB0001565	-	-	-	1014	C[N+](C)(C)CCOP(O)(O)=O	YHHSONZFOIEMCP-UHFFFAOYSA-O
Dehydroascorbic acid	P	C6H6O6	174.01644	197.0064655	4.743766485	[M+Na]+	2.342	0.632966791	1	C18	Organoheterocyclic compounds	Lactones		Gamma butyrolactones		490-83-5	HMDB0001264	C05422	map00053;map00480;map01100	-	440667	[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO	SBJKKFFYIZUCET-JLAZNSOCSA-N
N-Acetylornithine	P	C7H14N2O3	174.10044	175.1078578	0.676702885	[M+H]+	1.406	0.661658786	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		8/9/6205	HMDB0003357	C00437	map00220;map01110;map01100;map01210;map01230;map01130	-	439232	CC(=O)N[C@@H](CCCN)C(O)=O	JRLGPAXAGHMNOL-LURJTMIESA-N
Monoolein	P	C21H40O4	356.29266	357.2999383	0.060820088	[M+H]+	10.063	0.896828788	1	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		111-03-5	HMDB0254854	-	-	LMGL01010005	33022	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO	RZRNAYUHWVFMIP-UHFFFAOYSA-N
Betulin	P	C30H50O2	442.38108	425.3773899	0.881862916	[M+H-H2O]+	10.429	0.872241566	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		473-98-3	HMDB0036838	C08618	-	LMPR0106140005	72326	[H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C	FVWJYYTZTCVBKE-ROUWMTJPSA-N
7,8-Dihydroxyflavone	P	C15H10O4	254.05791	255.0650377	0.678113518	[M+H]+	6.651	0.656238058	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavones		38183-03-8	HMDB0247297	-	-	-	-	OC1=CC=C2C(=O)C=C(OC2=C1O)C1=CC=CC=C1	COCYGNDCWFKTMF-UHFFFAOYSA-N
Demethoxycurcumin	P	C20H18O5	338.11543	339.1228607	0.386498043	[M+H]+	5.546	0.559742198	1	C18	Phenylpropanoids and polyketides	Diarylheptanoids		Linear diarylheptanoids		22608-11-3	HMDB0033801	C17742	map00945;map01110	-	5469424	COC1=CC(C=CC(=O)CC(=O)C=CC2=CC=C(O)C=C2)=CC=C1O	HJTVQHVGMGKONQ-LUZURFALSA-N
Artemether	P	C16H26O5	298.17802	321.167258	0.12741521	[M+Na]+	6.233	0.606285929	1	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		71963-77-4	HMDB0015643	D02483	-	-	68911	[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4	SXYIRMFQILZOAM-HVNFFKDJSA-N
Garcinone C	P	C23H26O7	414.16785	437.1571606	0.267046008	[M+Na]+	6.748	0.762629834	1	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		76996-27-5	HMDB0029511	-	-	-	44159808	CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C2=O)C=C1O	HLOCLVMUASBDDP-UHFFFAOYSA-N
Ipriflavone	P	C18H16O3	280.10995	303.099007	0.510462281	[M+Na]+	7.329	0.61315533	1	C18	Phenylpropanoids and polyketides	Isoflavonoids		Isoflav-2-enes		35212-22-7	HMDB0032987	D01338	-	-	3747	CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=CC=C1	SFBODOKJTYAUCM-UHFFFAOYSA-N
3',4',5',5,7-Pentamethoxyflavone	P	C20H20O7	372.1209	395.1103257	0.606527682	[M+Na]+	5.669	0.647447967	1	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		53350-26-8	HMDB0246928	-	-	LMPK12111076	493376	COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C(OC)C(OC)=C1	GIKVSFNAEBQLGB-UHFFFAOYSA-N
alpha-Asarone	P	C12H16O3	208.10995	209.1177276	2.294936974	[M+H]+	5.496	0.624912592	1	C18	Benzenoids	Phenol ethers		Anisoles		2883-98-9	HMDB0031469	C17846	-	-	636822	COC1=CC(OC)=C(C=CC)C=C1OC	RKFAZBXYICVSKP-AATRIKPKSA-N
4'-Methylacetophenone	P	C9H10O	134.07316	117.070118	1.924226258	[M+H-H2O]+	5.252	0.951354409	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		122-00-9	HMDB0032608	-	-	-	8500	CC(=O)C1=CC=C(C)C=C1	GNKZMNRKLCTJAY-UHFFFAOYSA-N
Oxypeucedanin	P	C16H14O5	286.08413	309.0734003	0.245715304	[M+Na]+	5.945	0.522079013	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Furanocoumarins		737-52-0	HMDB0030622	C09282	-	-	160544	CC1(C)OC1COC1=C2C=CC(=O)OC2=CC2=C1C=CO2	QTAGQHZOLRFCBU-UHFFFAOYSA-N
2-Palmitoylglycerol	P	C19H38O4	330.27701	353.2657424	1.415668202	[M+Na]+	9.836	1	1	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		23470-00-0	HMDB0011533	-	-	LMGL01010025	123409	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCC	BBNYCLAREVXOSG-UHFFFAOYSA-N
Raspberry ketone glucoside	P	C16H22O7	326.13655	349.1264802	2.238934183	[M+Na]+	5.693	0.523631317	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		38963-94-9	HMDB0034863	-	-	-	22376357	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	IDONYWHRKBUDOR-UHFFFAOYSA-N
Flavokawain A	P	C18H18O5	314.11543	337.1048296	0.63542293	[M+Na]+	6.78	0.643021584	1	C18	Phenylpropanoids and polyketides	Linear 1,3-diarylpropanoids		Chalcones and dihydrochalcones		3420-72-2	HMDB0033586	-	-	-	5355469	COC1=CC=C(C=CC(=O)C2=C(O)C=C(OC)C=C2OC)C=C1	CGIBCVBDFUTMPT-RMKNXTFCSA-N
Esculetin	P	C9H6O4	178.02661	201.0163585	3.080899333	[M+Na]+	4.325	0.502902943	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Hydroxycoumarins		305-01-1	HMDB0030819	C09263	map01061	-	5281416	OC1=C(O)C=C2C=CC(=O)OC2=C1	ILEDWLMCKZNDJK-UHFFFAOYSA-N
Auraptene	P	C19H22O3	298.15689	321.1458789	0.708178714	[M+Na]+	8.288	0.603466206	1	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		495-02-3	HMDB0034054	-	-	-	1550607	CC(C)=CCCC(C)=CCOC1=CC2=C(C=CC(=O)O2)C=C1	RSDDHGSKLOSQFK-RVDMUPIBSA-N
10-Gingerol	P	C21H34O4	350.24571	373.2346827	0.649001137	[M+Na]+	8.716	0.511877324	1	C18	Benzenoids	Phenols		Methoxyphenols		23513-15-7	HMDB0033616	C17496	-	LMPK15020009	5275726	CCCCCCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1	AIULWNKTYPZYAN-UHFFFAOYSA-N
Aloe-emodin-8-O-beta-D-glucopyranoside	P	C21H20O10	432.10565	455.0948495	0.001248426	[M+Na]+	6.162	0.590410765	1	C18	Benzenoids	Anthracenes		Anthraquinones		33037-46-6	HMDB0029679	-	-	-	14077415	OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3=O)C(O)C(O)C1O	KIZBWUUJNJEYCM-UHFFFAOYSA-N
7-Ethoxy-4-methylcoumarin	P	C12H12O3	204.07864	227.0681551	1.543994506	[M+Na]+	5.752	0.718228963	1	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		-		87-05-8	HMDB0035095	-	-	-	66595	CCOC1=CC2=C(C=C1)C(C)=CC(=O)O2	NKRISXMDKXBVRJ-UHFFFAOYSA-N
Schisandrin B	P	C23H28O6	400.18859	423.1776286	0.403195391	[M+Na]+	6.605	0.665832105	1	C18	Phenylpropanoids and polyketides	Tannins		Hydrolyzable tannins		61281-37-6	HMDB0257360	-	-	-	108130	COC1=C(OC)C(OC)=C2C(CC(C)C(C)CC3=CC4=C(OCO4)C(OC)=C23)=C1	RTZKSTLPRTWFEV-UHFFFAOYSA-N
Eriodictyol-7-O-glucoside	P	C21H22O11	450.11622	473.1060346	1.365411671	[M+Na]+	5.327	0.746218979	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		38965-51-4	HMDB0029544	-	-	LMPK12140362	13254471	OCC1OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O	RAFHNDRXYHOLSH-UHFFFAOYSA-N
Picrocrocin	P	C16H26O7	330.16786	353.1572634	0.616116151	[M+Na]+	5.722	0.558548471	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		138-55-6	HMDB0005796	C17055	-	-	22833654	CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O	WMHJCSAICLADIN-VKSCUUAMSA-N
Allocholic acid	P	C24H40O5	408.28758	431.2765967	0.448903496	[M+Na]+	7.265	0.721709934	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Bile acids, alcohols and derivatives		2464-18-8	HMDB0000505	C17737	map00121	LMST04010092	160636	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O	BHQCQFFYRZLCQQ-PGHAKIONSA-N
5-O-Demethylnobiletin	P	C20H20O8	388.11582	411.1054806	1.186659887	[M+Na]+	5.587	0.558910128	1	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		2174-59-6	HMDB0037571	-	-	LMPK12111479	358832	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1	DOFJNFPSMUCECH-UHFFFAOYSA-N
4-Feruloylquinic acid	P	C17H20O9	368.11073	391.1004229	1.339055156	[M+Na]+	5.377	0.568193399	1	C18	Organic oxygen compounds	Organooxygen compounds		Alcohols and polyols		2613-86-7	HMDB0240453	-	-	-	-	COC1=C(O)C=CC(C=CC(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C(O)=O)=C1	VTMFDSJJVNQXLT-KSQYBWRXSA-N
2'-Hydroxydaidzein	P	C15H10O5	270.05282	271.0601522	0.11926358	[M+H]+	6.113	0.566887646	1	C18	Phenylpropanoids and polyketides	Isoflavonoids		Isoflav-2-enes		7678-85-5	HMDB0029372	C02495	map00943	LMPK12050083	5280520	OC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O	ZCTNPCRBEWXCGP-UHFFFAOYSA-N
Gingerenone A	P	C21H24O5	356.16237	379.1519786	1.147246196	[M+Na]+	6.115	0.823215116	1	C18	Phenylpropanoids and polyketides	Diarylheptanoids		Linear diarylheptanoids		128700-97-0	HMDB0035403	C10460	-	-	5281775	COC1=CC(CCC(=O)C=CCCC2=CC(OC)=C(O)C=C2)=CC=C1O	FWDXZNKYDTXGOT-GQCTYLIASA-N
2,6-Dimethoxy-1,4-benzoquinone	P	C8H8O4	168.04226	169.0500515	2.925086297	[M+H]+	5.312	0.776304547	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		530-55-2	HMDB0029673	C10331	-	-	68262	COC1=CC(=O)C=C(OC)C1=O	OLBNOBQOQZRLMP-UHFFFAOYSA-N
Harmol	P	C12H10N2O	198.07931	199.0869113	1.521211529	[M+H]+	5.374	0.588126259	1	C18	Alkaloids and derivatives	Harmala alkaloids		-		487-03-6	HMDB0034217	-	-	-	5280952	CC1=C2NC3=C(C=CC(O)=C3)C2=CC=N1	SATMZMMKDDTOSQ-UHFFFAOYSA-N
Arborine	P	C16H14N2O	250.11061	251.1180956	0.742071818	[M+H]+	5.417	0.520500103	1	C18	Organoheterocyclic compounds	Diazanaphthalenes		Benzodiazines		6873-15-0	HMDB0030351	C10642	-	-	63123	CN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C12	XVPZRKIQCKKYNE-UHFFFAOYSA-N
5-O-Caffeoylshikimic acid	P	C16H16O8	336.08452	359.0739591	0.71149155	[M+Na]+	5.051	0.50793617	1	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		73263-62-4	HMDB0033999	C10434	map00940;map00941;map01110;map01100;map00945	-	5281762	O[C@@H]1C=C(C[C@@H](OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O	QMPHZIPNNJOWQI-GDDAOPKQSA-N
Bancroftinone	P	C11H14O4	210.08921	193.0864701	2.666201025	[M+H-H2O]+	5.544	0.85154995	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		14964-98-8	HMDB0041406	-	-	-	11287272	COC1=C(C)C(OC)=C(C(C)=O)C(O)=C1	DUTVTRPNMVUOIS-UHFFFAOYSA-N
Monobutyl phthalate	P	C12H14O4	222.08921	245.0784383	0.127513435	[M+Na]+	6.321	0.659522789	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		131-70-4	HMDB0013247	-	-	-	8575	CCCCOC(=O)C1=CC=CC=C1C(O)=O	YZBOVSFWWNVKRJ-UHFFFAOYSA-N
Zingerone	P	C11H14O3	194.0943	177.0916062	3.123370094	[M+H-H2O]+	5.602	0.74098422	1	C18	Benzenoids	Phenols		Methoxyphenols		122-48-5	HMDB0032590	C17497	-	-	31211	COC1=C(O)C=CC(CCC(C)=O)=C1	OJYLAHXKWMRDGS-UHFFFAOYSA-N
Crocetin	P	C20H24O4	328.16746	311.164761	1.831242574	[M+H-H2O]+	6.144	0.520420146	1	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		591230-99-8	HMDB0035098	C08588	-	LMPR0104010020	124350893	CC(C=CC=C(/C)C(O)=O)=CC=CC=C(/C)C=CC=C(C)C(O)=O	PANKHBYNKQNAHN-AWVVJTJESA-N
Genipin	P	C11H14O5	226.08413	249.0736665	1.488330459	[M+Na]+	5.382	0.602964813	1	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		6902-77-8	HMDB0035830	C09780	-	LMPR0102070056	23340	COC(=O)C1=COC(O)C2C1CC=C2CO	AZKVWQKMDGGDSV-UHFFFAOYSA-N
Curdione	P	C15H24O2	236.17763	259.1669325	0.434058069	[M+Na]+	6.797	0.827942885	1	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		13657-68-6	HMDB0034714	C17493	-	-	5362828	CC(C)C1CC(=O)C(C)CCC=C(C)/CC1=O	KDPFMRXIVDLQKX-WDZFZDKYSA-N
Desoxyrhaponticin	P	C21H24O8	404.14712	427.1369554	1.572212735	[M+Na]+	5.604	0.578832852	1	C18	Phenylpropanoids and polyketides	Stilbenes		Stilbene glycosides		30197-14-9	HMDB0302913	-	-	-	-	COC1=CC=C(C=CC2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1	MFMQRDLLSRLUJY-DXKBKAGUSA-N
Diosmetin	P	C16H12O6	300.06339	301.0708527	0.542337627	[M+H]+	5.805	0.72352446	1	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		520-34-3	HMDB0029676	C10038	-	LMPK12110824	5281612	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O	MBNGWHIJMBWFHU-UHFFFAOYSA-N
Xanthoxylin	P	C10H12O4	196.07356	197.0813578	2.539038599	[M+H]+	5.384	0.743131761	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		90-24-4	HMDB0029645	C10726	-	-	66654	COC1=CC(O)=C(C(C)=O)C(OC)=C1	FBUBVLUPUDBFME-UHFFFAOYSA-N
2-Isobutyl-3-methoxypyrazine	P	C9H14N2O	166.11061	167.1181081	1.19249966	[M+H]+	5.154	0.865844796	1	C18	Organoheterocyclic compounds	Diazines		Pyrazines		24683-00-9	HMDB0031860	-	-	-	32594	COC1=NC=CN=C1CC(C)C	UXFSPRAGHGMRSQ-UHFFFAOYSA-N
Vanillyl butyl ether	P	C12H18O3	210.1256	233.1138136	4.694237832	[M+Na]+	4.89	0.502704201	1	C18	Benzenoids	Phenols		Methoxyphenols		82654-98-6	HMDB0037642	-	-	-	5084146	CCCCOCC1=CC(OC)=C(O)C=C1	VLDFMKOUUQYFGF-UHFFFAOYSA-N
Methyl linoleate	P	C19H34O2	294.25588	317.2451727	0.314957492	[M+Na]+	10.891	0.526591426	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		112-63-0	HMDB0034381	-	-	-	5284421	CCCCCC=C/CC=C/CCCCCCCC(=O)OC	WTTJVINHCBCLGX-NQLNTKRDSA-N
Paradol	P	C17H26O3	278.1882	301.17737	0.107900029	[M+Na]+	7.205	0.869384628	1	C18	Benzenoids	Phenols		Methoxyphenols		27113-22-0	HMDB0030801	C10482	-	-	94378	CCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1	CZNLTCTYLMYLHL-UHFFFAOYSA-N
Pterosin B	P	C14H18O2	218.13068	219.1383334	1.620191992	[M+H]+	5.473	0.647557621	1	C18	Benzenoids	Indanes		Indanones		34175-96-7	HMDB0030759	-	-	-	5320780	CC1CC2=C(C1=O)C(C)=C(CCO)C(C)=C2	SJNCSXMTBXDZQA-UHFFFAOYSA-N
2,6-Dimethylquinoline	P	C11H11N	157.08915	158.0965569	0.680580021	[M+H]+	5.216	0.737183212	1	C18	Organoheterocyclic compounds	Quinolines and derivatives		-		877-43-0	HMDB0302388	-	-	-	-	CC1=CC2=CC=C(C)N=C2C=C1	JJPSZKIOGBRMHK-UHFFFAOYSA-N
trans-Isoferulic acid	P	C10H10O4	194.05791	177.0548229	1.097281471	[M+H-H2O]+	4.774	0.74878688	1	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		25522-33-2	HMDB0000955	C10470	-	-	736186	COC1=C(O)C=C(C=CC(O)=O)C=C1	QURCVMIEKCOAJU-HWKANZROSA-N
Hygric acid	P	C6H11NO2	129.07898	130.0863753	0.737942948	[M+H]+	1.208	0.779546184	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		475-11-6	HMDB0094696	C22223	-	-	643474	CN1CCC[C@H]1C(O)=O	CWLQUGTUXBXTLF-YFKPBYRVSA-N
Glucovanillin	P	C14H18O8	314.10017	337.0893755	0.017375845	[M+Na]+	5.244	0.540659165	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		494-08-6	HMDB0029664	C19808	-	-	3648225	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(C=O)=C1	LPRNQMUKVDHCFX-UHFFFAOYSA-N
DL-Leucyl-DL-phenylalanine	P	C15H22N2O3	278.16304	279.1704756	0.487371252	[M+H]+	5.506	0.556106123	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		56217-82-4	HMDB0302841	-	-	-	259325	CC(C)CC(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O	KFKWRHQBZQICHA-UHFFFAOYSA-N
Stearamide	P	C18H37NO	283.28751	284.2945652	0.864279929	[M+H]+	10.533	0.983883614	1	C18	Organic acids and derivatives	Carboximidic acids and derivatives		Carboximidic acids		124-26-5	HMDB0034146	C13846	-	LMFA08010003	31292	CCCCCCCCCCCCCCCCCC(N)=O	LYRFLYHAGKPMFH-UHFFFAOYSA-N
(+/-)-Dihydroactinidiolide	P	C11H16O2	180.11503	203.1043654	0.751944416	[M+Na]+	5.915	0.602116936	1	C18	Organoheterocyclic compounds	Benzofurans		-		15356-74-8	HMDB0035240	-	-	-	27209	CC12CCCC(C)(C)C1=CC(=O)O2	IMKHDCBNRDRUEB-UHFFFAOYSA-N
Methyl Eugenol	P	C11H14O2	178.09938	179.1069009	1.240282571	[M+H]+	5.484	0.563855103	1	C18	Benzenoids	Benzene and substituted derivatives		Methoxybenzenes		93-15-2	HMDB0031864	C10454	map00940	-	7127	COC1=C(OC)C=C(CC=C)C=C1	ZYEMGPIYFIJGTP-UHFFFAOYSA-N
Anisylacetone	P	C11H14O2	178.09938	201.0886905	0.620683581	[M+Na]+	6.534	0.603264715	1	C18	Benzenoids	Phenol ethers		Anisoles		104-20-1	HMDB0033597	-	-	-	61007	COC1=CC=C(CCC(C)=O)C=C1	PCBSXBYCASFXTM-UHFFFAOYSA-N
Pentadecanolide	P	C15H28O2	240.20893	223.2058212	0.796113783	[M+H-H2O]+	9.881	0.926438388	1	C18	Phenylpropanoids and polyketides	Macrolides and analogues		-		106-02-5	HMDB0034455	-	-	-	235414	O=C1CCCCCCCCCCCCCCO1	FKUPPRZPSYCDRS-UHFFFAOYSA-N
2-Methoxycinnamic acid	P	C10H10O3	178.063	201.0522754	0.423280676	[M+Na]+	6.153	0.51857584	1	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		3/2/6099	HMDB0302514	-	-	-	734154	[H]C(=C([H])C1=CC=CC=C1OC)C(O)=O	FEGVSPGUHMGGBO-VOTSOKGWSA-N
N-trans-p-coumaroyloctopamine	P	C17H17NO4	299.11576	322.1058297	2.907592225	[M+Na]+	6.537	0.59387463	1	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		66648-45-1	HMDB0032804	-	-	-	23874492	OC(CNC(=O)C=CC1=CC=C(O)C=C1)C1=CC=C(O)C=C1	VATOSFCFMOPAHX-XCVCLJGOSA-N
delta-Decalactone	P	C10H18O2	170.13068	193.1198966	0.097341167	[M+Na]+	5.883	0.74862808	1	C18	Organoheterocyclic compounds	Lactones		Delta valerolactones		705-86-2	HMDB0037116	-	-	LMFA07040028	12810	CCCCCC1CCCC(=O)O1	GHBSPIPJMLAMEP-UHFFFAOYSA-N
Neoglycyrol	P	C21H18O6	366.11034	367.1178107	0.466119255	[M+H]+	5.634	0.54410596	1	C18	Phenylpropanoids and polyketides	Isoflavonoids		Coumestans		23013-84-5	HMDB0033882	C16968	-	LMPK12090044	5320083	COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(C3=C(O1)C=C(O)C=C3)C(=O)O2	LWESBHWAOZORCQ-UHFFFAOYSA-N
Malabaricone C	P	C21H26O5	358.17802	381.1681815	2.684312709	[M+Na]+	6.145	0.823014472	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		63335-25-1	HMDB0005798	-	-	-	100313	OC1=CC=CC(O)=C1C(=O)CCCCCCCCC1=CC(O)=C(O)C=C1	HCOZRFYGIFMIEX-UHFFFAOYSA-N
Isosakuranin	P	C22H24O10	448.13695	471.1267859	1.419013661	[M+Na]+	5.6	0.798474096	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		491-69-0	HMDB0029481	-	-	LMPK12140336	12304405	COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	KEEWIHDTSNESJZ-UHFFFAOYSA-N
Licochalcone B	P	C16H14O5	286.08413	269.0808188	0.039295741	[M+H-H2O]+	7.41	0.634148773	1	C18	Phenylpropanoids and polyketides	Linear 1,3-diarylpropanoids		Chalcones and dihydrochalcones		58749-23-8	HMDB0037320	-	-	LMPK12120434	5318999	COC1=C(C=CC(=O)C2=CC=C(O)C=C2)C=CC(O)=C1O	DRDRYGIIYOPBBZ-XBXARRHUSA-N
Isoeugenol acetate	P	C12H14O3	206.0943	229.0837183	1.059002762	[M+Na]+	6.24	0.554045178	1	C18	Benzenoids	Phenol esters		-		93-29-8	HMDB0032348	-	-	-	876160	COC1=C(OC(C)=O)C=CC(C=CC)=C1	IUSBVFZKQJGVEP-SNAWJCMRSA-N
Cryptotanshinone	P	C19H20O3	296.14125	297.1484051	0.48913272	[M+H]+	7.65	0.784496083	1	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		35825-57-1	HMDB0035220	-	-	-	496348	CC1COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCCC2(C)C	GVKKJJOMQCNPGB-UHFFFAOYSA-N
Capsiate	P	C18H26O4	306.18311	289.1793661	1.449686376	[M+H-H2O]+	6.407	0.655139978	1	C18	Benzenoids	Phenols		Methoxyphenols		205687-01-0	HMDB0034780	C20203	-	-	9839519	COC1=C(O)C=CC(COC(=O)CCCCC=CC(C)C)=C1	ZICNYIDDNJYKCP-SOFGYWHQSA-N
Soyasapogenol B	P	C30H50O3	458.37599	481.3656127	0.922262403	[M+Na]+	10.452	0.672863008	1	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		595-15-3	HMDB0034648	C08980	-	-	115012	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	YOQAQNKGFOLRGT-UXXABWCISA-N
Swertiajaponin	P	C22H22O11	462.11622	463.1239557	0.942744148	[M+H]+	5.487	0.803374297	1	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		6980-25-2	HMDB0030569	C10187	-	LMPK12111030	3556303	COC1=CC2=C(C(=O)C=C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1O	DLVLXOYLQKCAME-UHFFFAOYSA-N
Xylobiose	P	C10H18O9	282.09509	305.0844268	0.485086897	[M+Na]+	1.707	0.537378131	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		6860-47-5	HMDB0029894	C01630	map02010	-	131750922	O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	LGQKSQQRKHFMLI-BIDIDBDVSA-N
L-Norleucine	P	C6H13NO2	131.09463	132.1019487	0.14273841	[M+H]+	3.837	0.731192922	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		327-57-1	HMDB0001645	C01933	-	LMFA01100042	21236	CCCC[C@H](N)C(O)=O	LRQKBLKVPFOOQJ-YFKPBYRVSA-N
Glycylproline	P	C7H12N2O3	172.08479	173.0922445	0.897598527	[M+H]+	1.427	0.90472343	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		704-15-4	HMDB0000721	-	-	-	3013625	NCC(=O)N1CCC[C@H]1C(O)=O	KZNQNBZMBZJQJO-YFKPBYRVSA-N
4-Hydroxyproline	P	C5H9NO3	131.05824	132.0656732	1.016519694	[M+H]+	2.357	0.707363644	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		51-35-4	HMDB0000725	C01157	map00330;map01100	-	5810	O[C@H]1CN[C@@H](C1)C(O)=O	PMMYEEVYMWASQN-DMTCNVIQSA-N
N-Acetylproline	P	C7H11NO3	157.07389	180.0631121	0.140487779	[M+Na]+	5.001	0.65761736	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		68-95-1	HMDB0094701	-	-	-	66141	[H][C@]1(CCCN1C(C)=O)C(O)=O	GNMSLDIYJOSUSW-LURJTMIESA-N
Dodecanoic acid	P	C12H24O2	200.17763	223.1669592	0.645665922	[M+Na]+	6.873	0.85570156	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		143-07-7	HMDB0000638	C02679	map01040;map01100;map00061;map01130;map00333	LMFA01010012	3893	CCCCCCCCCCCC(O)=O	POULHZVOKOAJMA-UHFFFAOYSA-N
Palmitelaidic acid	P	C16H30O2	254.22458	237.2213872	0.421687246	[M+H-H2O]+	10.728	0.918148807	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		10030-73-6	HMDB0012328	-	-	LMFA01030057	5282745	CCCCCCC=CCCCCCCCC(O)=O	SECPZKHBENQXJG-BQYQJAHWSA-N
cis-10-Heptadecenoic acid	P	C17H32O2	268.24023	251.2366327	1.108382546	[M+H-H2O]+	9.447	0.876662242	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		29743-97-3	HMDB0060038	-	-	LMFA01030283	5312435	CCCCCCC=C/CCCCCCCCC(O)=O	GDTXICBNEOEPAZ-FPLPWBNLSA-N
cis-11-Eicosenoic acid	P	C20H38O2	310.28718	293.2838019	0.251720774	[M+H-H2O]+	10.726	0.958082808	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		5561-99-9	HMDB0002231	C16526	map01040	LMFA01030085	5282768	CCCCCCCCC=C/CCCCCCCCCC(O)=O	BITHHVVYSMSWAG-KTKRTIGZSA-N
alpha-Linolenic acid	P	C18H30O2	278.22458	279.2317529	0.456919259	[M+H]+	7.887	0.956763209	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		463-40-1	HMDB0001388	C06427	map00592;map01040;map01060;map01070;map01100;map01110	LMFA01030152	5280934	CCC=C/CC=C/CC=C/CCCCCCCC(O)=O	DTOSIQBPPRVQHS-PDBXOOCHSA-N
cis-13,16-Docosadienoic acid	P	C22H40O2	336.30283	337.3099803	0.445248094	[M+H]+	10.988	0.742776248	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		7370-49-2	HMDB0062219	C16533	map01040	LMFA01030132	5282807	CCCCCC=CCC=CCCCCCCCCCCCC(=O)O	HVGRZDASOHMCSK-AVQMFFATSA-N
Methylglutaric acid	P	C6H10O4	146.05791	169.047063	0.322031864	[M+Na]+	5.497	0.694435196	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		626-51-7	HMDB0000752	-	-	LMFA01170117	12284	CC(CC(O)=O)CC(O)=O	XJMMNTGIMDZPMU-UHFFFAOYSA-N
Ricinoleic acid	P	C18H34O3	298.2508	321.239815	0.620153545	[M+Na]+	8.83	0.823587235	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		141-22-0	HMDB0034297	C08365	-	LMFA02000184	5282942	CCCCCCC(O)CC=C/CCCCCCCC(O)=O	WBHHMMIMDMUBKC-XFXZXTDPSA-N
Indoleacrylic acid	P	C11H9NO2	187.06333	170.0601025	0.387809278	[M+H-H2O]+	5.25	0.996764586	1	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		29953-71-7	HMDB0000734	C21283	-	-	5375048	OC(=O)C=CC1=CNC2=C1C=CC=C2	PLVPPLCLBIEYEA-AATRIKPKSA-N
Indolelactic acid	P	C11H11NO3	205.07389	188.0705732	0.081910788	[M+H-H2O]+	5.251	0.998397668	1	C18	Organoheterocyclic compounds	Indoles and derivatives		Indolyl carboxylic acids and derivatives		1821-52-9	HMDB0000671	C02043	map00380	-	676157	O[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O	XGILAAMKEQUXLS-JTQLQIEISA-N
L-Citramalic acid	P	C5H8O5	148.03717	171.0265017	0.889422245	[M+Na]+	3.655	0.850424791	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		9/5/6236	-	C02614	map01100;map00660	-	441696	CC(CC(=O)O)(C(=O)O)O	XFTRTWQBIOMVPK-YFKPBYRVSA-N
2-Hydroxycinnamic acid	P	C9H8O3	164.04735	165.0548026	0.930441949	[M+H]+	4.781	0.957624444	1	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		614-60-8	HMDB0002641	C01772	map00940;map01120;map01110;map00360	-	637540	OC(=O)C=CC1=C(O)C=CC=C1	PMOWTIHVNWZYFI-AATRIKPKSA-N
2-Phenylpropionate	P	C9H10O2	150.06808	151.0753944	0.095858433	[M+H]+	6.189	0.912160839	1	C18	Phenylpropanoids and polyketides	Phenylpropanoic acids		-		492-37-5	HMDB0011743	-	-	-	10296	CC(C(O)=O)C1=CC=CC=C1	YPGCWEMNNLXISK-UHFFFAOYSA-N
Phenyllactic acid	P	C9H10O3	166.063	149.0597006	0.003772123	[M+H-H2O]+	6.874	0.673539526	1	C18	Phenylpropanoids and polyketides	Phenylpropanoic acids		-		828-01-3	HMDB0000779	C05607	map00960;map00360;map01064	-	3848	OC(CC1=CC=CC=C1)C(O)=O	VOXXWSYKYCBWHO-UHFFFAOYSA-N
S-Adenosylhomocysteine	P	C14H20N6O5S	384.12159	385.1289532	0.164552836	[M+H]+	2.706	0.766241405	1	C18	Nucleosides, nucleotides, and analogues	5'-deoxyribonucleosides		5'-deoxy-5'-thionucleosides		979-92-0	HMDB0000939	C00021	map00270;map01100;map01230	-	439155	N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)=O	ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Salicyluric acid	P	C9H9NO4	195.05316	196.0609126	2.320174008	[M+H]+	5.096	0.894911467	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		487-54-7	HMDB0000840	C07588	-	-	10253	OC(=O)CNC(=O)C1=C(O)C=CC=C1	ONJSZLXSECQROL-UHFFFAOYSA-N
Phthalic acid	P	C8H6O4	166.02661	189.0161213	1.874985299	[M+Na]+	5.426	0.598822085	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		88-99-3	HMDB0002107	C01606	-	-	1017	OC(=O)C1=CC=CC=C1C(O)=O	XNGIFLGASWRNHJ-UHFFFAOYSA-N
4-Hydroxyphenylpyruvic acid	P	C9H8O4	180.04226	163.0390114	0.285708944	[M+H-H2O]+	5.933	0.895490636	1	C18	Benzenoids	Benzene and substituted derivatives		Phenylpyruvic acid derivatives		156-39-8	HMDB0000707	C01179	map00130;map00261;map00350;map00400;map00401;map00680;map00950;map01055;map01060;map01063;map01100;map01110;map01120;map01130;map01210;map01230	-	979	OC(=O)C(=O)CC1=CC=C(O)C=C1	KKADPXVIOXHVKN-UHFFFAOYSA-N
D-Fructose	P	C6H12O6	180.06339	181.070849	0.883077909	[M+H]+	1.294	0.573553318	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		7660-25-5	HMDB0000660	C00095	map00051;map00052;map00500;map01100;map01120;map02010;map02060;map04742;map04931;map04973	-	439709	OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	RFSUNEUAIZKAJO-ARQDHWQXSA-N
3-(4-Hydroxyphenyl)propionic acid	P	C9H10O3	166.063	149.0599201	1.325253735	[M+H-H2O]+	5.865	0.561368471	1	C18	Phenylpropanoids and polyketides	Phenylpropanoic acids		-		501-97-3	HMDB0061145	C01744	-	-	10394	C1=CC(=CC=C1CCC(=O)O)O	NMHMNPHRMNGLLB-UHFFFAOYSA-N
L-(+)-Arabinose	P	C5H10O5	150.05282	173.0420676	0.31697375	[M+Na]+	0.674	0.958246822	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		7296-56-2	HMDB0000646	C02479	-	-	439764	O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O	SRBFZHDQGSBBOR-KLVWXMOXSA-N
3,4-Dihydroxybenzeneacetic acid	P	C8H8O4	168.04226	151.0390621	0.607470984	[M+H-H2O]+	5.247	0.954079098	1	C18	Benzenoids	Phenols		Benzenediols		102-32-9	HMDB0001336	C01161	-	-	547	OC(=O)CC1=CC(O)=C(O)C=C1	CFFZDZCDUFSOFZ-UHFFFAOYSA-N
trans-7-Nonadecenoic acid	P	C19H36O2	296.27153	279.2683733	0.483595785	[M+H-H2O]+	10.364	0.662585293	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		191544-99-7	-	-	-	LMFA01030363	5312514	CCCCCCCCCCCC=CCCCCCC(=O)O	MBSJMRUSWQBXNI-OUKQBFOZSA-N
cis-11,14-Eicosadienoic acid	P	C20H36O2	308.27153	291.2682052	0.080591192	[M+H-H2O]+	10.182	0.944460225	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		2091-39-6	HMDB0005060	C16525	map01040	LMFA01030130	6439848	CCCCCC=C/CC=C/CCCCCCCCCC(O)=O	XSXIVVZCUAHUJO-HZJYTTRNSA-N
2,6-Diaminoheptanedioic acid	P	C7H14N2O4	190.09536	191.1027704	0.580701354	[M+H]+	1.408	0.563014571	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		583-93-7	HMDB0001370	C00666	map00300;map01100;map01110;map01120;map01130;map01230	-	439283	N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O	GMKMEZVLHJARHF-WHFBIAKZSA-N
3-(3-Hydroxyphenyl)propionic acid	P	C9H10O3	166.063	149.0598983	1.194156489	[M+H-H2O]+	5.601	0.677285482	1	C18	Phenylpropanoids and polyketides	Phenylpropanoic acids		-		621-54-5	HMDB0000375	C11457	map00360;map01120;map01220	-	91	OC(=O)CCC1=CC(O)=CC=C1	QVWAEZJXDYOKEH-UHFFFAOYSA-N
3b-hydroxy-5-cholenoic acid	P	C24H38O3	374.2821	357.2787306	0.185357764	[M+H-H2O]+	8.062	0.599450588	1	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Bile acids, alcohols and derivatives		5255-17-4	HMDB0000308	-	-	LMST04010201	92997	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	HIAJCGFYHIANNA-QIZZZRFXSA-N
butyrylglycine	P	C6H11NO3	145.07389	168.0631805	0.624119399	[M+Na]+	4.673	0.625488821	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		20208-73-5	HMDB0000808	-	-	-	88412	CCCC(=O)NCC(O)=O	WPSSBBPLVMTKRN-UHFFFAOYSA-N
4-guanidinobutanoate	P	C5H11N3O2	145.08513	146.0923407	0.615585533	[M+H]+	1.87	0.502027984	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		463-00-3	HMDB0003464	C01035	map00330;map01100	-	500	NC(=N)NCCCC(O)=O	TUHVEAJXIMEOSA-UHFFFAOYSA-N
homoarginine	P	C7H16N4O2	188.12733	189.1347952	0.878037561	[M+H]+	1.333	0.792236541	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		156-86-5	HMDB0000670	C01924	-	-	9085	N[C@@H](CCCCNC(N)=N)C(O)=O	QUOGESRFPZDMMT-YFKPBYRVSA-N
N-formylanthranilic acid	P	C8H7NO3	165.04259	166.0499875	0.590652898	[M+H]+	5.26	0.607402759	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		3342-77-6	HMDB0004089	C05653	map00380	-	101399	OC(=O)C1=CC=CC=C1NC=O	LLLPDUXGHXIXIW-UHFFFAOYSA-N
Norvaline	P	C5H11NO2	117.07898	118.0865549	2.347791089	[M+H]+	0.909	0.505129969	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		760-78-1	HMDB0013716	C01799	-	-	439575	CCC[C@@H](N)C(O)=O	SNDPXSYFESPGGJ-SCSAIBSYSA-N
Gama-glutamylalanine	P	C8H14N2O5	218.09027	219.0976651	0.435854828	[M+H]+	1.872	0.620532751	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		5875-41-2	HMDB0006248	C03740	-	-	440103	C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O	WQXXXVRAFAKQJM-WHFBIAKZSA-N
Argininosuccinic acid	P	C10H18N4O6	290.12264	291.1299511	0.03815079	[M+H]+	1.409	0.835310751	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		918149-29-8	HMDB0000052	C03406	map00220;map01110;map01100;map00250;map01230;map01130	-	16950	N[C@@H](CCCNC(=N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O	KDZOASGQNOPSCU-WDSKDSINSA-N
gamma-Glutamylphenylalanine	P	C14H18N2O5	294.12157	295.1291601	0.986297989	[M+H]+	5.392	0.836868633	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		7432-24-8	HMDB0000594	-	-	-	111299	N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O	XHHOHZPNYFQJKL-QWRGUYRKSA-N
gamma-Glutamyl-methionine	P	C10H18N2O5S	278.09364	279.1014645	1.886110862	[M+H]+	4.919	0.607815797	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		17663-87-5	HMDB0034367	-	-	-	7009567	CSCC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O	RQNSKRXMANOPQY-BQBZGAKWSA-N
N-Alpha-acetyllysine	P	C8H16N2O3	188.11609	189.1234953	0.559708928	[M+H]+	1.401	0.695781744	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		1946-82-3	HMDB0000446	C12989	-	-	92907	CC(=O)N[C@@H](CCCCN)C(O)=O	VEYYWZRYIYDQJM-ZETCQYMHSA-N
Ureidopropionic acid	P	C4H8N2O3	132.05349	155.0427642	0.56209224	[M+Na]+	1.288	0.621185233	1	C18	Organic acids and derivatives	Organic carbonic acids and derivatives		Ureas		462-88-4	HMDB0000026	C02642	map00240;map00410;map00770;map01100	-	-	NC(=O)NCCC(O)=O	JSJWCHRYRHKBBW-UHFFFAOYSA-N
Galacturonic acid	P	C6H10O7	194.04265	217.0324009	2.83908213	[M+Na]+	0.561	0.508238988	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		91510-62-2	HMDB0002545	C08348	-	-	84740	O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O	IAJILQKETJEXLJ-RSJOWCBRSA-N
trans-Ferulic acid	P	C10H10O4	194.05791	177.0548406	1.188365509	[M+H-H2O]+	5.591	0.961654503	1	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		537-98-4	HMDB0000954	C01494	map00940;map01110;map01100;map01061	-	445858	COC1=C(O)C=CC(C=CC(O)=O)=C1	KSEBMYQBYZTDHS-HWKANZROSA-N
Ethylmalonic acid	P	C5H8O4	132.04226	155.0316035	1.087042966	[M+Na]+	5.087	0.715883222	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		601-75-2	HMDB0000622	-	-	LMFA01170105	11756	CCC(C(O)=O)C(O)=O	UKFXDFUAPNAMPJ-UHFFFAOYSA-N
3-(2-Hydroxyphenyl)propanoic acid	P	C9H10O3	166.063	167.0706477	2.093922445	[M+H]+	5.595	0.880218271	1	C18	Phenylpropanoids and polyketides	Phenylpropanoic acids		-		495-78-3	HMDB0033752	C01198	map00360;map01120;map00624	-	873	OC(=O)CCC1=CC=CC=C1O	CJBDUOMQLFKVQC-UHFFFAOYSA-N
Cysteinylglycine	P	C5H10N2O3S	178.04121	179.0486743	0.922651643	[M+H]+	1.983	0.755575159	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		19246-18-5	HMDB0000078	C01419	map00480;map01100	-	439498	N[C@@H](CS)C(=O)NCC(O)=O	ZUKPVRWZDMRIEO-VKHMYHEASA-N
Sabinic acid	P	C12H24O3	216.17255	239.1616588	0.422042133	[M+Na]+	6.898	0.78950031	1	C18	Organic acids and derivatives	Hydroxy acids and derivatives		Medium-chain hydroxy acids and derivatives		505-95-3	HMDB0002059	C08317	-	LMFA01050039	79034	OCCCCCCCCCCCC(O)=O	ZDHCZVWCTKTBRY-UHFFFAOYSA-N
Petroselaidic acid(C18-1T)	P	C18H34O2	282.25588	265.2524895	0.320577346	[M+H-H2O]+	9.879	0.9675221	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		593-40-8	HMDB0303337	-	-	LMFA01030067	5282754	CCCCCCCCCCCC=CCCCCC(=O)O	CNVZJPUDSLNTQU-OUKQBFOZSA-N
5'-Methylthioadenosine	P	C11H15N5O3S	297.08956	298.0970823	0.748252954	[M+H]+	5.196	0.998760295	1	C18	Nucleosides, nucleotides, and analogues	5'-deoxyribonucleosides		5'-deoxy-5'-thionucleosides		2457-80-9	HMDB0001173	C00170	map00908;map00270;map01100;map01060	-	439176	CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N	WUUGFSXJNOTRMR-IOSLPCCCSA-N
Cyclic N-Acetyl-D-mannosamine	P	C8H15NO6	221.08994	204.0868647	1.016339862	[M+H-H2O]+	1.407	0.702996335	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		7772-94-3	HMDB0001129	C00645	map00520;map01100	-	11096158	CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	OVRNDRQMDRJTHS-OZRXBMAMSA-N
gamma-glutamylglutamate	P	C10H16N2O7	276.09575	277.1031621	0.406143807	[M+H]+	1.426	0.611843711	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		1116-22-9	HMDB0011737	C05282	-	-	92865	N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	OWQDWQKWSLFFFR-WDSKDSINSA-N
N1-methyladenosine	P	C11H15N5O4	281.11241	282.1197952	0.303060729	[M+H]+	2.051	0.840747308	1	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		15763-06-1	HMDB0003331	C02494	-	-	27476	CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N	GFYLSDSUCHVORB-IOSLPCCCSA-N
1,5-anhydroglucitol	P	C6H12O5	164.06848	187.0577209	0.249181671	[M+Na]+	0.588	0.6179829	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		154-58-5	HMDB0002712	C07326	-	-	64960	OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	MPCAJMNYNOGXPB-SLPGGIOYSA-N
D-Mannosamine	P	C6H13NO5	179.07937	162.0762324	0.907110646	[M+H-H2O]+	2.212	0.567850952	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		14307-02-9	-	C03570	-	-	440049	C(C1C(C(C(C(O1)O)N)O)O)O	MSWZFWKMSRAUBD-CBPJZXOFSA-N
L-Histidine trimethylbetaine	P	C9H15N3O2	197.11643	198.1239142	0.934319909	[M+H]+	1.278	0.943564898	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		534-30-5	HMDB0029422	C05575	-	-	3083620	C[N+](C)(C)C(CC1=CN=CN1)C([O-])=O	GPPYTCRVKHULJH-UHFFFAOYSA-N
1-Methylxanthine	P	C6H6N4O2	166.04908	167.0565579	1.071157931	[M+H]+	4.623	0.807924376	1	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		6136-37-4	HMDB0010738	C16358	map00232;map01100;map01110;map01120	-	80220	CN1C(=O)NC2=C(NC=N2)C1=O	MVOYJPOZRLFTCP-UHFFFAOYSA-N
Ergothioneine	P	C9H15N3O2S	229.0885	230.0960703	1.180079677	[M+H]+	1.421	0.662567715	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		497-30-3	HMDB0003045	C05570	map00340	-	5351619	C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O	SSISHJJTAXXQAX-ZETCQYMHSA-N
Salidroside	P	C14H20O7	300.1209	323.1103681	0.893372311	[M+Na]+	5.347	0.638947803	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		10338-51-9	HMDB0257463	C06046	map00350	-	4961358	OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O	ILRCGYURZSFMEG-UHFFFAOYSA-N
Hydroxyectoine	P	C6H10N2O3	158.06914	159.0766168	1.118576112	[M+H]+	1.349	0.574124385	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		165542-15-4	-	C16432	-	-	12011795	CC1=NCC(C(N1)C(=O)O)O	KIIBBJKLKFTNQO-WHFBIAKZSA-N
Methyl dihydrojasmonate	P	C13H22O3	226.15689	249.1461962	0.469704288	[M+Na]+	6.798	0.73625356	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		24851-98-7	HMDB0031740	-	-	-	102861	CCCCC[C@@H]1[C@@H](CC(=O)OC)CCC1=O	KVWWIYGFBYDJQC-GHMZBOCLSA-N
Dodecanedioic acid	P	C12H22O4	230.15181	253.1409502	0.259654182	[M+Na]+	6.786	0.630102451	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		693-23-2	HMDB0000623	C02678	-	LMFA01170009	12736	OC(=O)CCCCCCCCCCC(O)=O	TVIDDXQYHWJXFK-UHFFFAOYSA-N
6-Dimethylaminopurine	P	C7H9N5	163.0858	164.0931501	0.306949618	[M+H]+	4.799	0.732094348	1	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		938-55-6	HMDB0000473	-	-	-	3134	CN(C)C1=NC=NC2=C1NC=N2	BVIAOQMSVZHOJM-UHFFFAOYSA-N
3-Hydroxypicolinic acid	P	C6H5NO3	139.02694	162.015635	3.632238824	[M+Na]+	1.166	0.517585132	1	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridinecarboxylic acids and derivatives		874-24-8	HMDB0013188	C18620	-	-	13401	OC(=O)C1=C(O)C=CC=N1	BRARRAHGNDUELT-UHFFFAOYSA-N
Trimethylgallic acid	P	C10H12O5	212.06847	195.0656649	2.333721944	[M+H-H2O]+	5.945	0.756606771	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		118-41-2	HMDB0033839	-	-	-	8357	COC1=CC(=CC(OC)=C1OC)C(O)=O	SJSOFNCYXJUNBT-UHFFFAOYSA-N
Panthenol	P	C9H19NO4	205.13141	228.1207234	0.552911063	[M+Na]+	5.083	0.715389914	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		81-13-0	HMDB0004231	C05944	map00770	LMFA08020198	131204	CC(C)(CO)[C@@H](O)C(=O)NCCCO	SNPLKNRPJHDVJA-ZETCQYMHSA-N
Feruloylputrescine	P	C14H20N2O3	264.14739	265.1548453	0.587952325	[M+H]+	5.17	0.855557065	1	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		501-13-3	HMDB0033463	C10497	map00330	-	92339985	COC1=C(O)C=CC(C=C/C(=O)NCCCCN)=C1	SFUVCMKSYKHYLD-ALCCZGGFSA-N
Oleamide	P	C18H35NO	281.27186	304.2608212	0.849129557	[M+Na]+	9.895	1	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		301-02-0	HMDB0002117	C19670	-	LMFA08010004	5283387	CCCCCCCCC=C/CCCCCCCC(N)=O	FATBGEAMYMYZAF-KTKRTIGZSA-N
Linoleic acid amide	P	C18H33NO	279.25621	280.2632381	0.973553677	[M+H]+	9.364	0.980942265	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		1/7/3999	HMDB0062656	-	-	LMFA08010008	6435901	[H]C(CCCCC)=C(/[H])CC([H])=C([H])CCCCCCCC(O)=N	SFIHQZFZMWZOJV-HZJYTTRNSA-N
Hexadecanedioic acid	P	C16H30O4	286.21441	309.2034505	0.557248774	[M+Na]+	8	0.76650578	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		505-54-4	HMDB0000672	C19615	-	LMFA01170022	10459	OC(=O)CCCCCCCCCCCCCCC(O)=O	QQHJDPROMQRDLA-UHFFFAOYSA-N
2-hydroxyoctanoic acid	P	C8H16O3	160.10995	183.0992875	0.858592311	[M+Na]+	5.501	0.67149605	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		617-73-2	HMDB0000711	-	-	LMFA01050020	94180	CCCCCCC(O)C(O)=O	JKRDADVRIYVCCY-UHFFFAOYSA-N
3,4-Dimethoxyphenylacetic acid	P	C10H12O4	196.07356	219.0630406	1.431255076	[M+Na]+	5.377	0.585976878	1	C18	Benzenoids	Benzene and substituted derivatives		Methoxybenzenes		93-40-3	HMDB0000434	-	-	-	7139	COC1=CC=C(CC(O)=O)C=C1OC	WUAXWQRULBZETB-UHFFFAOYSA-N
L-Theanine	P	C7H14N2O3	174.10044	157.0972925	0.87573225	[M+H-H2O]+	1.804	0.692775272	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		3081-61-6	HMDB0034365	C01047	-	-	439378	CCNC(=O)CC[C@H](N)C(O)=O	DATAGRPVKZEWHA-YFKPBYRVSA-N
Glycylglycine	P	C4H8N2O3	132.05349	133.0607913	0.009759538	[M+H]+	1.298	0.716577218	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		556-50-3	HMDB0011733	C02037	-	-	11163	NCC(=O)NCC(O)=O	YMAWOPBAYDPSLA-UHFFFAOYSA-N
5-oxoproline	P	C5H7NO3	129.04259	130.0499677	0.602267825	[M+H]+	1.338	0.805716643	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		149-87-1	HMDB0000267	C01879	map00480	-	499	C1CC(=O)NC1C(=O)O	ODHCTXKNWHHXJC-UHFFFAOYSA-N
Benzophenone	P	C13H10O	182.07316	183.0805428	0.454567384	[M+H]+	6.641	0.995867984	1	C18	Benzenoids	Benzene and substituted derivatives		Benzophenones		119-61-9	HMDB0032049	C06354	-	-	3102	O=C(C1=CC=CC=C1)C1=CC=CC=C1	RWCCWEUUXYIKHB-UHFFFAOYSA-N
Phenylpropiolic acid	P	C9H6O2	146.03678	164.0706757	0.655384999	[M+NH4]+	5.251	0.917852883	1	C18	Benzenoids	Benzene and substituted derivatives		-		637-44-5	HMDB0002359	-	-	-	69475	OC(=O)C#CC1=CC=CC=C1	XNERWVPQCYSMLC-UHFFFAOYSA-N
2'-O-Methylguanosine	P	C11H15N5O5	297.10732	298.1147477	0.429763285	[M+H]+	4.859	0.630323755	1	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		2140-71-8	-	-	-	-	135406950	CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O	OVYNGSFVYRPRCG-KQYNXXCUSA-N
Glutathione	P	C10H17N3O6S	307.08381	308.0907137	1.290474171	[M+H]+	1.438	0.990931196	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		70-18-8	HMDB0000125	C00051	map01100;map02010;map04918;map04976;map00480;map00270;map04216	-	124886	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	RWSXRVCMGQZWBV-WDSKDSINSA-N
Acetylsalicylic acid	P	C9H8O4	180.04226	163.0389499	0.056030045	[M+H-H2O]+	6.31	0.881056069	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		50-78-2	HMDB0001879	C01405	map04976	-	2244	CC(=O)OC1=CC=CC=C1C(O)=O	BSYNRYMUTXBXSQ-UHFFFAOYSA-N
5-Hydroxytryptophol	P	C10H11NO2	177.07898	160.0758358	0.87985085	[M+H-H2O]+	4.532	0.740706531	1	C18	Organoheterocyclic compounds	Indoles and derivatives		Hydroxyindoles		154-02-9	HMDB0001855	-	-	-	9061	OCCC1=CNC2=CC=C(O)C=C12	KQROHCSYOGBQGJ-UHFFFAOYSA-N
Phenylacetylglycine	P	C10H11NO3	193.07389	176.0707695	0.9298807	[M+H-H2O]+	4.751	0.515404022	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		500-98-1	HMDB0000821	C05598	map00360	-	68144	OC(=O)CNC(=O)CC1=CC=CC=C1	UTYVDVLMYQPLQB-UHFFFAOYSA-N
3,4-Dihydroxyhydrocinnamic acid	P	C9H10O4	182.05791	183.065685	2.608980044	[M+H]+	5.532	0.761851617	1	C18	Phenylpropanoids and polyketides	Phenylpropanoic acids		-		1078-61-1	HMDB0000423	C10447	map00350	-	348154	OC(=O)CCC1=CC(O)=C(O)C=C1	DZAUWHJDUNRCTF-UHFFFAOYSA-N
gamma-Linolenic acid	P	C18H30O2	278.22458	261.2213345	0.195864111	[M+H-H2O]+	7.708	0.904384037	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		506-26-3	HMDB0003073	C06426	map00591;map01040;map01100	LMFA01030141	5280933	CCCCCC=C/CC=C/CC=C/CCCCC(O)=O	VZCCETWTMQHEPK-QNEBEIHSSA-N
Indole-3-carboxylic acid	P	C9H7NO2	161.04768	144.0444458	0.408608128	[M+H-H2O]+	5.253	0.565789432	1	C18	Organoheterocyclic compounds	Indoles and derivatives		Indolecarboxylic acids and derivatives		771-50-6	HMDB0003320	C19837	-	-	69867	OC(=O)C1=CNC2=CC=CC=C12	KMAKOBLIOCQGJP-UHFFFAOYSA-N
3-Methylindole	P	C9H9N	131.0735	132.0808324	0.246912404	[M+H]+	5.251	0.760178333	1	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		83-34-1	HMDB0000466	C08313	-	-	6736	CC1=CNC2=C1C=CC=C2	ZFRKQXVRDFCRJG-UHFFFAOYSA-N
Betaine	P	C5H12NO2	118.0868	118.0866108	2.800974902	[M+H]+	1.359	0.999342145	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		107-43-7	HMDB0000043	C00719	map00260;map01100;map02010	-	248	C[N+](C)(C)CC(O)=O	KWIUHFFTVRNATP-UHFFFAOYSA-O
Isocitrate	P	C6H8O7	192.02701	215.016365	0.80712657	[M+Na]+	2.2	0.688923	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Tricarboxylic acids and derivatives		320-77-4	HMDB0000193	C00311	map01063;map01064;map01120;map00020;map01210;map01230;map01066;map01070;map01100;map01061;map01062;map05230;map01065;map04922;map00720;map01110;map01060;map01200;map00630;map01130	-	1198	OC(C(CC(O)=O)C(O)=O)C(O)=O	ODBLHEXUDAPZAU-UHFFFAOYSA-N
Nicotinamide	P	C6H6N2O	122.04801	123.0554992	1.550209413	[M+H]+	1.972	0.697131909	1	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridinecarboxylic acids and derivatives		98-92-0	HMDB0001406	C00153	map00760;map01100;map04977;map04212	-	936	NC(=O)C1=CC=CN=C1	DFPAKSUCGFBDDF-UHFFFAOYSA-N
oleoyl ethanolamide	P	C20H39NO2	325.29808	348.2871736	0.326961051	[M+Na]+	8.329	0.933525732	1	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		111-58-0	HMDB0002088	C20792	map04024	LMFA08040015	5283454	CCCCCCCCC=C/CCCCCCCC(=O)NCCO	BOWVQLFMWHZBEF-KTKRTIGZSA-N
Picolinic acid	P	C6H5NO2	123.03203	124.0394651	1.097940195	[M+H]+	1.887	0.552761887	1	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridinecarboxylic acids and derivatives		98-98-6	HMDB0002243	C10164	map00380;map01100	-	1018	OC(=O)C1=CC=CC=N1	SIOXPEMLGUPBBT-UHFFFAOYSA-N
Palmitoylethanolamide	P	C18H37NO2	299.28243	322.2716214	0.028636583	[M+Na]+	7.889	0.948009734	1	C18	Organic acids and derivatives	Carboximidic acids and derivatives		Carboximidic acids		544-31-0	HMDB0002100	C16512	-	LMFA08040057	4671	CCCCCCCCCCCCCCCC(=O)NCCO	HXYVTAGFYLMHSO-UHFFFAOYSA-N
Adenosine	P	C10H13N5O4	267.09676	268.1039042	0.583374759	[M+H]+	3.486	0.999999801	1	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		58-61-7	HMDB0000050	C00212	map00230;map01100;map04022;map04024;map04071;map04080;map04270;map04923;map04924;map05012;map05032;map05034	-	60961	NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1	OIRDTQYFTABQOQ-KQYNXXCUSA-N
L-Phenylalanine	P	C9H11NO2	165.07898	166.0862929	0.077845647	[M+H]+	5.007	0.999633708	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		63-91-2	HMDB0000159	C00079	map01063;map00940;map01064;map04978;map01210;map01230;map02010;map00400;map00970;map00360;map00966;map00460;map01070;map01100;map01061;map00960;map01110;map04974;map01060;map01130	-	6140	N[C@@H](CC1=CC=CC=C1)C(O)=O	COLNVLDHVKWLRT-QMMMGPOBSA-N
L-Methionine	P	C5H11NO2S	149.05105	150.0583842	0.229417585	[M+H]+	1.575	0.883571056	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		63-68-3	HMDB0000696	C00073	map01100;map01523;map04978;map01210;map05230;map01230;map00970;map00270;map01110;map01060;map04974;map00966;map01070	-	6137	CSCC[C@H](N)C(O)=O	FFEARJCKVFRZRR-BYPYZUCNSA-N
6-Hydroxynicotinic acid	P	C6H5NO3	139.02694	140.034315	0.539165129	[M+H]+	4.073	0.610634844	1	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridinecarboxylic acids and derivatives		5006-66-6	HMDB0002658	C01020	map01120;map00760	-	72924	OC(=O)C1=CN=C(O)C=C1	BLHCMGRVFXRYRN-UHFFFAOYSA-N
Thymidine	P	C10H14N2O5	242.09027	265.0796156	0.601288961	[M+Na]+	4.892	0.911420745	1	C18	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides		Pyrimidine 2'-deoxyribonucleosides		50-89-5	HMDB0000273	C00214	map00240;map01100	-	5789	CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	IQFYYKKMVGJFEH-XLPZGREQSA-N
Dimethylglycine	P	C4H9NO2	103.06333	104.0708996	2.615787225	[M+H]+	1.349	0.659066624	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		1118-68-9	HMDB0000092	C01026	map00260;map01100	-	673	CN(C)CC(O)=O	FFDGPVCHZBVARC-UHFFFAOYSA-N
N-Acetyl-L-tyrosine	P	C11H13NO4	223.08446	246.0739126	1.132492393	[M+Na]+	5.341	0.63321548	1	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		537-55-3	HMDB0000866	C01657	-	-	68310	CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	CAHKINHBCWCHCF-JTQLQIEISA-N
L-Kynurenine	P	C10H12N2O3	208.08479	231.0743656	1.804821736	[M+Na]+	4.678	0.515824222	1	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		2922-83-0	HMDB0000684	C00328	-	-	161166	N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O	YGPSJZOEDVAXAB-QMMMGPOBSA-N
Tryptophol	P	C10H11NO	161.08406	144.0807508	0.057123504	[M+H-H2O]+	5.253	0.792992873	1	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		526-55-6	HMDB0003447	C00955	map00380	-	10685	OCCC1=CNC2=C1C=CC=C2	MBBOMCVGYCRMEA-UHFFFAOYSA-N
Melatonine	P	C13H16N2O2	232.12118	255.1110608	2.932912029	[M+Na]+	5.706	0.674173931	1	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		73-31-4	HMDB0001389	C01598	map00380;map01100;map04080;map04713	-	896	COC1=CC2=C(NC=C2CCNC(C)=O)C=C1	DRLFMBDRBRZALE-UHFFFAOYSA-N
Syringic acid	P	C9H10O5	198.05282	181.0498205	1.517146002	[M+H-H2O]+	5.434	0.921117203	1	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		530-57-4	HMDB0002085	C10833	map00627;map01120	-	10742	COC1=CC(=CC(OC)=C1O)C(O)=O	JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Serotonin	P	C10H12N2O	176.09496	159.0917097	0.282469714	[M+H-H2O]+	5.253	0.706510571	1	C18	Organoheterocyclic compounds	Indoles and derivatives		Tryptamines and derivatives		50-67-9	HMDB0000259	C00780	map01063;map04742;map04024;map00380;map04750;map01100;map04080;map07211;map04540;map04976;map04721;map04726	-	5202	C1=CC2=C(C=C1O)C(=CN2)CCN	QZAYGJVTTNCVMB-UHFFFAOYSA-N
Erucic acid	P	C22H42O2	338.31848	356.3521162	0.484304449	[M+NH4]+	8.545	0.697712445	1	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		112-86-7	HMDB0002068	C08316	-	LMFA01030089	5281116	CCCCCCCCC=C/CCCCCCCCCCCC(O)=O	DPUOLQHDNGRHBS-KTKRTIGZSA-N
Indole	P	C8H7N	117.05785	135.0917144	0.550050296	[M+NH4]+	4.73	0.591506385	1	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		120-72-9	HMDB0000738	C00463	map00400;map00402;map00380;map01110;map01100;map04974	-	798	N1C=CC2=C1C=CC=C2	SIKJAQJRHWYJAI-UHFFFAOYSA-N
Roburic acid	P	C30H48O2	440.36543	463.3546807	0.115155849	[M+Na]+	10.884	0.52554407	2	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		6812-81-3	-	-	-	-	12315005	CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C2C1C)C)C	RPPYCVULPFKBOG-CSHKLQQTSA-N
Neocryptotanshinone	P	C19H22O4	314.15181	337.1416027	1.886611772	[M+Na]+	5.283	0.570581996	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		109664-02-0	-	-	-	-	389888	CC(CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O	LGZFJHSOBYVDLA-JTQLQIEISA-N
Methyl palmitoleate	P	C17H32O2	268.24023	291.2293461	0.312814495	[M+Na]+	7.496	0.622897655	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		1120-25-8	-	-	-	LMFA07010501	-	CCCCCCC=CCCCCCCCC(=O)OC	IZFGRAGOVZCUFB-UHFFFAOYSA-N
Arnicolide D	P	C19H24O5	332.16237	355.1524179	2.552547969	[M+Na]+	8.401	0.712284252	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		34532-68-8	-	-	-	-	-	CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(=C)C	NZESEVTYUVXOTC-APDQSUQKSA-N
Nordihydroguaiaretic acid	P	C18H22O4	302.15181	325.1418969	2.935334473	[M+Na]+	8.495	0.536415958	2	C18	Lignans, neolignans and related compounds	Dibenzylbutane lignans		-		500-38-9	HMDB0014325	C10719	-	-	71398	C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1	HCZKYJDFEPMADG-TXEJJXNPSA-N
(S)-(-)-Phenylethanol	P	C8H10O	122.07317	123.0807362	2.180354455	[M+H]+	0.656	0.500487119	2	C18	Benzenoids	Benzene and substituted derivatives		-		1445-91-6	-	C11348	-	-	-	CC(C1=CC=CC=C1)O	WAPNOHKVXSQRPX-ZETCQYMHSA-N
alpha-L-Rhamnose monohydrate	P	C6H14O6	182.07904	183.0865275	1.029527539	[M+H]+	1.343	0.735896767	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		6155-35-7	-	-	-	-	-	CC1C(C(C(C(O1)O)O)O)O.O	PNNNRSAQSRJVSB-BXKVDMCESA-N
(S)-10-Hydroxycamptothecin	P	C20H16N2O5	364.10592	387.0959566	2.297584035	[M+Na]+	8.641	0.563225321	2	C18	Alkaloids and derivatives	Camptothecins		-		19685-09-7	-	C17939	-	-	97226	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O	HAWSQZCWOQZXHI-FQEVSTJZSA-N
Fraxinellone	P	C14H16O3	232.10995	215.1069368	1.235687807	[M+H-H2O]+	10.466	0.709907605	2	C18	Organoheterocyclic compounds	Isobenzofurans		-		28808-62-0	-	-	-	-	124039	CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3	XYYAFLHHHZVPRN-GXTWGEPZSA-N
Proscillaridin A	P	C30H42O8	530.28797	553.2770776	0.174225532	[M+Na]+	8.53	0.616130255	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroid lactones		466-06-8	HMDB0256851	D01379	-	LMST01130008	-	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O	MYEJFUXQJGHEQK-ALRJYLEOSA-N
1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	P	C7H7NO3	153.04259	171.0765251	0.882893056	[M+NH4]+	1.428	0.800057209	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridinecarboxylic acids and derivatives		3719-45-7	-	-	-	-	592704	CN1C=C(C=CC1=O)C(=O)O	RGZCKPXTNJAWMR-UHFFFAOYSA-N
N-Demethylricinine	P	C7H6N2O2	150.04293	168.0769499	1.465341006	[M+NH4]+	1.213	0.508638858	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		3-pyridinecarbonitriles		21642-98-8	-	-	-	-	2786702	COC1=C(C(=O)NC=C1)C#N	MWGIDWPSRDMIQN-UHFFFAOYSA-N
Methyl cholate	P	C25H42O5	422.30322	445.2922157	0.483826808	[M+Na]+	10.113	0.690436925	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Bile acids, alcohols and derivatives		1448-36-8	-	-	-	-	-	CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	DLYVTEULDNMQAR-UHFFFAOYSA-N
2-Methylcyclopentane-1,3-dione	P	C6H8O2	112.05243	113.0600761	3.088532145	[M+H]+	0.637	0.582085302	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		765-69-5	-	-	-	-	-	CC1C(=O)CCC1=O	HXZILEQYFQYQCE-UHFFFAOYSA-N
Reutericyclin	P	C20H31NO4	349.22531	372.2146758	0.47467837	[M+Na]+	6.103	0.621021109	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acid derivatives		303957-69-9	-	-	-	-	-	CCCCCCCC=CC(=O)N1C(C(=C(C1=O)C(=O)C)O)CC(C)C	GNGSBVNLHSNSDF-LPQFERQCSA-N
12-Deoxywithastramonolide	P	C28H38O6	470.26684	493.2560357	0.009056269	[M+Na]+	8.602	0.607719659	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroid lactones		60124-17-6	-	-	-	-	-	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)CO	AWVMHXZWAKRDGG-MEBIVHGNSA-N
7-Methoxy-4-methyl-coumarin-8-ol	P	C11H10O4	206.05791	207.0659627	3.652668456	[M+H]+	0.601	0.676428981	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Hydroxycoumarins		22084-94-2	-	-	-	-	-	CC1=CC(=O)OC2=C1C=CC(=C2O)OC	HHSJFOILNWMNFO-UHFFFAOYSA-N
Kifunensine	P	C8H12N2O6	232.06954	255.058292	1.930525256	[M+Na]+	5.847	0.665986435	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		109944-15-2	HMDB0253800	-	-	-	3829	OCC1C(O)C(O)C(O)C2NC(=O)C(=O)N12	OIURYJWYVIAOCW-UHFFFAOYSA-N
Schisandrin C	P	C22H24O6	384.15729	407.1465167	0.069613772	[M+Na]+	6.215	0.655338585	2	C18	Phenylpropanoids and polyketides	Tannins		Hydrolyzable tannins		61301-33-5	HMDB0258167	C10893	-	-	119112	COC1=C2OCOC2=CC2=C1C1=C(OC)C3=C(OCO3)C=C1CC(C)C(C)C2	HTBWBWWADZJXID-UHFFFAOYSA-N
(+)-Usnic acid	P	C18H16O7	344.08961	327.0863246	0.042304675	[M+H-H2O]+	5.545	0.646639075	2	C18	Benzenoids	Benzene and substituted derivatives		Acetophenones		7562-61-0	-	C10101	-	LMPK13060002	-	CC1=C(C(=C2C(=C1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O	CUCUKLJLRRAKFN-UHFFFAOYSA-N
Vinburnine	P	C19H22N2O	294.17321	317.1633446	3.176964174	[M+Na]+	8.56	0.571897286	2	C18	Alkaloids and derivatives	Eburnan-type alkaloids		-		4880-88-0	-	C09149	-	-	71203	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2	WYJAPUKIYAZSEM-MOPGFXCFSA-N
Eicosapentaenoic acid methyl ester	P	C21H32O2	316.24023	339.2296808	0.793085987	[M+Na]+	7.312	0.539282057	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		2734-47-6	-	-	-	LMFA01031154	-	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC	WBVOVRCGXKWAQT-UHFFFAOYSA-N
Incensole	P	C20H34O2	306.25588	289.2525851	0.016667853	[M+H-H2O]+	6.103	0.913655007	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		22419-74-5	-	-	-	-	-	CC1=CCCC(=CCC2(CCC(O2)(C(CC1)O)C)C(C)C)C	SSBZLMMXFQMHDP-UHFFFAOYSA-N
Orcinol glucoside	P	C13H18O7	286.10525	309.0947975	1.21473946	[M+Na]+	1.438	0.561781	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		21082-33-7	-	-	-	-	70700401	CC1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O	YTXIGTCAQNODGD-HENWMNBSSA-N
Menthyl acetate	P	C12H22O2	198.16198	181.1588104	0.657914374	[M+H-H2O]+	9.874	0.905549483	2	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		2623-23-6	HMDB0041264	C09870	-	-	220674	CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(C)=O	XHXUANMFYXWVNG-WCQGTBRESA-N
m-Coumaric acid	P	C9H8O3	164.04735	165.0548052	0.945839472	[M+H]+	2.859	0.928249162	2	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		588-30-7	HMDB0001713	C12621	map00360;map01120;map01220	-	637541	OC(=O)C=CC1=CC(O)=CC=C1	KKSDGJDHHZEWEP-SNAWJCMRSA-N
Pristanic acid	P	C19H38O2	298.28718	316.3208084	0.575392731	[M+NH4]+	7.318	0.902204695	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		1189-37-3	HMDB0000795	-	-	LMPR0104010022	123929	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O	PAHGJZDQXIOYTH-UHFFFAOYSA-N
Adrenosterone	P	C19H24O3	300.17255	301.1797839	0.220040497	[M+H]+	10.466	0.599736608	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Androstane steroids		382-45-6	HMDB0006772	C05285	map00140	LMST02020126	223997	[H][C@@]12CCC(=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	RZRPTBIGEANTGU-IRIMSJTPSA-N
Agomelatine	P	C15H17NO2	243.12593	266.1153356	0.845822648	[M+Na]+	1.397	0.58346942	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acid derivatives		138112-76-2	HMDB0015636	D02578	-	-	82148	COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1	YJYPHIXNFHFHND-UHFFFAOYSA-N
6-Methyluracil	P	C5H6N2O2	126.04293	127.0503358	0.839252404	[M+H]+	4.889	0.666263807	2	C18	Organoheterocyclic compounds	Diazines		Pyrimidines and pyrimidine derivatives		626-48-2	HMDB0247093	-	-	-	-	CC1=CC(O)=NC(O)=N1	SHVCSCWHWMSGTE-UHFFFAOYSA-N
2-Phenylbutanoic acid	P	C10H12O2	164.08373	165.0911112	0.495151043	[M+H]+	10.933	0.967728819	2	C18	Benzenoids	Benzene and substituted derivatives		Phenylpropanes		90-27-7	HMDB0000329	-	-	-	7012	CCC(C(O)=O)C1=CC=CC=C1	OFJWFSNDPCAWDK-UHFFFAOYSA-N
D-alpha-Tocopherol acetate	P	C31H52O3	472.39165	495.3811338	0.60069896	[M+Na]+	10.586	0.627069134	2	C18	Lipids and lipid-like molecules	Prenol lipids		Quinone and hydroquinone lipids		58-95-7	HMDB0034227	D01735	-	-	-	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1	ZAKOWWREFLAJOT-UHFFFAOYSA-N
(E)-Oct-2-enoic acid	P	C8H14O2	142.09938	165.0885328	0.332418016	[M+Na]+	5.549	0.927900701	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		1871-67-6	HMDB0001568	-	-	LMFA01030018	5282714	CCCCCC=CC(O)=O	CWMPPVPFLSZGCY-VOTSOKGWSA-N
(Ethoxymethyl)benzene	P	C9H12O	136.08882	119.085716	1.439966494	[M+H-H2O]+	9.363	0.727392809	2	C18	Benzenoids	Benzene and substituted derivatives		Benzylethers		539-30-0	HMDB0031312	-	-	-	10873	CCOCC1=CC=CC=C1	AXPZDYVDTMMLNB-UHFFFAOYSA-N
(S)-(-)-Perillyl alcohol	P	C10H16O	152.12011	135.1168144	0.029214546	[M+H-H2O]+	9.354	0.714262393	2	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		18457-55-1	-	C02452	-	LMPR0102090008	369312	CC(=C)C1CCC(=CC1)CO	NDTYTMIUWGWIMO-SNVBAGLBSA-N
Urolithin A	P	C13H8O4	228.04226	251.0307482	3.121304196	[M+Na]+	1.242	0.531483079	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		-		1143-70-0	HMDB0013695	-	-	-	5488186	OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2	RIUPLDUFZCXCHM-UHFFFAOYSA-N
Biotin sulfone	P	C10H16N2O5S	276.07799	277.0859209	2.285058523	[M+H]+	7.561	0.601949087	2	C18	Organoheterocyclic compounds	Biotin and derivatives		-		40720-05-6	HMDB0004818	C20387	map00780	-	21252323	[H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2	QPFQYMONYBAUCY-ZKWXMUAHSA-N
L-Cysteinesulfinic acid	P	C3H7NO4S	153.00958	171.0441955	5.329603976	[M+NH4]+	4.78	0.864501857	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		1115-65-7	HMDB0060179	C00606	map00270;map00430;map01100	-	1549098	C(C(C(=O)O)N)S(=O)O	ADVPTQAUNPRNPO-REOHCLBHSA-N
N1-Acetylspermidine	P	C9H21N3O	187.16846	210.1572787	2.036953496	[M+Na]+	5.709	0.548963368	2	C18	Organic acids and derivatives	Carboximidic acids and derivatives		Carboximidic acids		34450-16-3	HMDB0001276	C00612	-	-	496	CC(=O)NCCCNCCCCN	MQTAVJHICJWXBR-UHFFFAOYSA-N
H-Arg-Lys-OH	P	C12H26N6O3	302.20664	285.2036761	1.112176771	[M+H-H2O]+	7.077	0.531682466	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028714	-	-	-	6427006	NCCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O	JQFZHHSQMKZLRU-IUCAKERBSA-N
Ergosterol	P	C28H44O	396.33921	379.335582	0.827509193	[M+H-H2O]+	10.02	0.858180796	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Ergostane steroids		57-87-4	HMDB0000878	C01694	map00100;map01100;map01130	LMST01030093	444679	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)C=C[C@H](C)C(C)C	DNVPQKQSNYMLRS-APGDWVJJSA-N
Kojic acid	P	C6H6O4	142.02661	125.023593	1.992321692	[M+H-H2O]+	0.67	0.733799095	2	C18	Organoheterocyclic compounds	Pyrans		Pyranones and derivatives		501-30-4	HMDB0032923	C14516	-	-	3840	OCC1=CC(=O)C(O)=CO1	BEJNERDRQOWKJM-UHFFFAOYSA-N
Anacardic Acid	P	C22H36O3	348.26644	371.2550029	1.829216214	[M+Na]+	9.576	0.53364365	2	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		16611-84-0	HMDB0029683	C10759	-	LMPK15040001	167551	CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O	ADFWQBGTDJIESE-UHFFFAOYSA-N
Methyl palmitate	P	C17H34O2	270.25588	271.2634103	0.85229797	[M+H]+	4.317	0.666107006	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		112-39-0	HMDB0061859	C16995	-	LMFA07010470	8181	CCCCCCCCCCCCCCCC(=O)OC	FLIACVVOZYBSBS-UHFFFAOYSA-N
Enalaprilat	P	C18H24N2O5	348.16852	371.1574027	0.91125243	[M+Na]+	7.962	0.64547508	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		84680-54-6	HMDB0041886	C11720	-	-	6917719	[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O	LZFZMUMEGBBDTC-QEJZJMRPSA-N
Salicyl alcohol	P	C7H8O2	124.05243	125.0600106	2.261579366	[M+H]+	0.617	0.719271444	2	C18	Benzenoids	Benzene and substituted derivatives		Benzyl alcohols		90-01-7	HMDB0059709	C02323	-	-	5146	OCC1=C(O)C=CC=C1	CQRYARSYNCAZFO-UHFFFAOYSA-N
Perilla ketone	P	C10H14O2	166.09938	167.1070267	2.087377195	[M+H]+	0.654	0.900914997	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		553-84-4	HMDB0035328	-	-	-	68381	CC(C)CCC(=O)C1=COC=C1	LVHLZMUFIYAEQB-UHFFFAOYSA-N
Ro 20-1724	P	C15H22N2O3	278.16304	301.1523407	0.361886752	[M+Na]+	1.341	0.681170139	2	C18	Benzenoids	Phenol ethers		Anisoles		29925-17-5	HMDB0062483	-	-	-	5087	CCCCOC1=C(OC)C=CC(CC2CN=C(O)N2)=C1	PDMUULPVBYQBBK-UHFFFAOYSA-N
N-Desmethyl Sildenafil	P	C21H28N6O4S	460.18928	483.1784467	0.072264775	[M+Na]+	10.42	0.510414006	2	C18	Benzenoids	Benzene and substituted derivatives		Benzenesulfonamides		139755-82-1	HMDB0060932	-	-	-	6426858	CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCNCC1	UZTKBZXHEOVDRL-UHFFFAOYSA-N
Tazarotenic acid	P	C19H17NO2S	323.098	324.1055888	0.893906319	[M+H]+	5.38	0.582504557	2	C18	Organoheterocyclic compounds	Thiochromanes		-		118292-41-4	HMDB0060619	C21518	-	-	147525	CC1(C)CCSC2=C1C=C(C=C2)C#CC1=NC=C(C=C1)C(O)=O	IQIBKLWBVJPOQO-UHFFFAOYSA-N
Esculin	P	C15H16O9	340.07943	363.0686717	0.122543148	[M+Na]+	1.401	0.612131892	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Coumarin glycosides		531-75-9	HMDB0030820	C09264	-	-	5281417	OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	XHCADAYNFIFUHF-TVKJYDDYSA-N
2,4,6-Trihydroxybenzoic acid	P	C7H6O5	170.02152	171.0290252	1.206905702	[M+H]+	2.207	0.805646299	2	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		83-30-7	HMDB0029649	-	-	-	66520	OC(=O)C1=C(O)C=C(O)C=C1O	IBHWREHFNDMRPR-UHFFFAOYSA-N
Muscarine	P	C9H19NO2	173.14158	174.1490212	0.815469346	[M+H]+	4.692	0.704881843	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		24570-49-8	HMDB0029936	-	-	-	5079496	CC1OC(C[N+](C)(C)C)CC1O	UQOFGTXDASPNLL-UHFFFAOYSA-N
Linalyl acetate	P	C12H20O2	196.14633	219.1357682	1.214294155	[M+Na]+	6.255	0.612618359	2	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		115-95-7	HMDB0039522	C09863	-	LMPR0102010009	8294	CC(C)=CCCC(C)(OC(C)=O)C=C	UWKAYLJWKGQEPM-UHFFFAOYSA-N
Octahydrocurcumin	P	C21H28O6	376.18859	399.1786106	2.181301033	[M+Na]+	8.628	0.564932142	2	C18	Phenylpropanoids and polyketides	Diarylheptanoids		Linear diarylheptanoids		36062-07-4	HMDB0303086	-	-	-	-	COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O	OELMAFBLFOKZJD-UHFFFAOYSA-N
3-(4-Hydroxyphenyl)-1-propanol	P	C9H12O2	152.08373	135.0803508	0.520599699	[M+H-H2O]+	6.416	0.657174846	2	C18	Benzenoids	Phenols		1-hydroxy-2-unsubstituted benzenoids		10210-17-0	HMDB0032599	-	-	-	82452	OCCCC1=CC=C(O)C=C1	NJCVPQRHRKYSAZ-UHFFFAOYSA-N
L-Canavanine	P	C5H12N4O3	176.09094	199.0798036	1.910327527	[M+Na]+	4.875	0.682239286	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		2219-31-0	HMDB0002706	C00308	-	-	439202	N[C@@H](CCONC(N)=N)C(O)=O	FSBIGDSBMBYOPN-VKHMYHEASA-N
Sequoyitol	P	C7H14O6	194.07904	195.0869948	3.373627976	[M+H]+	5.95	0.691286693	2	C18	Organic oxygen compounds	Organooxygen compounds		Alcohols and polyols		523-92-2	HMDB0031449	C03365	-	-	-	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	DSCFFEYYQKSRSV-GWJPIIGYSA-N
Guanidoacetic acid	P	C3H7N3O2	117.05383	118.0611112	0.160951666	[M+H]+	5.252	0.588707487	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		352-97-6	HMDB0000128	C00581	map00260;map00330;map01100	-	763	NC(=N)NCC(O)=O	BPMFZUMJYQTVII-UHFFFAOYSA-N
L-Pipecolic acid	P	C6H11NO2	129.07898	152.0679879	1.488057792	[M+Na]+	4.9	0.68469006	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		3105-95-1	HMDB0000716	C00408	map00310;map00960;map01060;map01064;map01100;map01110	-	439227	OC(=O)[C@@H]1CCCCN1	HXEACLLIILLPRG-YFKPBYRVSA-N
Octadecanoic acid	P	C18H36O2	284.27153	302.3052979	0.113075851	[M+NH4]+	7.213	0.810797905	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		57-11-4	HMDB0000827	C01530	map01040;map01060;map00061;map04745	LMFA01010018	5281	CCCCCCCCCCCCCCCCCC(O)=O	QIQXTHQIDYTFRH-UHFFFAOYSA-N
4-Hydroxycinnamic acid	P	C9H8O3	164.04735	147.0441366	0.527847631	[M+H-H2O]+	2.856	0.828444204	2	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		501-98-4	HMDB0002035	C00811	map00940;map01100;map01061;map00130;map00950;map00350;map01110;map00360;map01220	-	637542	OC(=O)C=CC1=CC=C(O)C=C1	NGSWKAQJJWESNS-ZZXKWVIFSA-N
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid	P	C9H10O4	182.05791	183.0659615	4.128005419	[M+H]+	0.64	0.791737407	2	C18	Phenylpropanoids and polyketides	Phenylpropanoic acids		-		3247-75-4	HMDB0002643	-	-	-	102959	OC(CC(O)=O)C1=CC(O)=CC=C1	KHTAGVZHYUZYMF-UHFFFAOYSA-N
3-hydroxy-3-methylglutarate	P	C6H10O5	162.05282	185.0422804	1.607135044	[M+Na]+	0.573	0.689199957	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		503-49-1	HMDB0000355	C03761	-	-	1662	CC(O)(CC(O)=O)CC(O)=O	NPOAOTPXWNWTSH-UHFFFAOYSA-N
2-hydroxy-3-methylvalerate	P	C6H12O3	132.07864	150.1127171	2.098143636	[M+NH4]+	1.327	0.560016137	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		488-15-3	HMDB0000317	-	-	-	10796774	CC[C@@H](C)[C@@H](O)C(O)=O	RILPIWOPNGRASR-RFZPGFLSSA-N
Glycylleucine	P	C8H16N2O3	188.11609	171.1129761	0.989454336	[M+H-H2O]+	2.348	0.849912375	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		869-19-2	HMDB0000759	C02155	-	-	92843	CC(C)C[C@H](NC(=O)CN)C(O)=O	DKEXFJVMVGETOO-LURJTMIESA-N
Asymmetric dimethylarginine	P	C8H18N4O2	202.14298	225.1323406	0.79436998	[M+Na]+	4.653	0.551858193	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		30315-93-6	HMDB0001539	C03626	-	-	123831	N[C@@H](CCCN=C(/N)N(C)C)C(O)=O	YDGMGEXADBMOMJ-LURJTMIESA-N
1-Hydroxy-2-naphthoate	P	C11H8O3	188.04735	189.0547521	0.543067456	[M+H]+	4.781	0.793974054	2	C18	Benzenoids	Naphthalenes		Naphthalenecarboxylic acids and derivatives		86-48-6	HMDB0243892	C03203	map01120;map01100;map00626;map01220;map00624	-	6844	OC(=O)C1=C(O)C2=CC=CC=C2C=C1	SJJCQDRGABAVBB-UHFFFAOYSA-N
cis-7,10,13,16,19-Docosapentaenoic acid	P	C22H34O2	330.25588	331.2629146	0.803592729	[M+H]+	7.337	0.63333233	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		24880-45-3	HMDB0006528	C16513	map01040	LMFA04000044	5497182	CCC=C/CC=C/CC=C/CC=C/CC=C/CCCCCC(O)=O	YUFFSWGQGVEMMI-JLNKQSITSA-N
2'-Deoxycytidine	P	C9H13N3O4	227.09061	245.1236224	3.468010492	[M+NH4]+	5.875	0.827777886	2	C18	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides		Pyrimidine 2'-deoxyribonucleosides		951-77-9	HMDB0000014	C00881	map00240	-	13711	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1	CKTSBUTUHBMZGZ-SHYZEUOFSA-N
Arbutin	P	C12H16O7	272.08961	295.0797794	3.562856513	[M+Na]+	5.385	0.615560639	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		497-76-7	HMDB0029943	C06186	map02060;map00010	-	440936	OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	BJRNKVDFDLYUGJ-RMPHRYRLSA-N
2-Phenylacetamide	P	C8H9NO	135.06841	136.075731	0.155336833	[M+H]+	2.864	0.51458317	2	C18	Benzenoids	Benzene and substituted derivatives		Phenylacetamides		103-81-1	HMDB0010715	C02505	map00643;map00360;map01120	-	7680	NC(=O)CC1=CC=CC=C1	LSBDFXRDZJMBSC-UHFFFAOYSA-N
3-Methoxyanthranilate	P	C8H9NO3	167.05824	150.0553675	2.55912207	[M+H-H2O]+	0.783	0.612162766	2	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		3177-80-8	HMDB0060374	C05831	map00380	-	255720	COC1=CC=CC(C(O)=O)=C1N	SXOPCLUOUFQBJV-UHFFFAOYSA-N
2-(3,4-dimethoxyphenyl)ethanamine	P	C10H15NO2	181.11028	164.1073552	2.071790569	[M+H-H2O]+	1.409	0.981185427	2	C18	Benzenoids	Benzene and substituted derivatives		Methoxybenzenes		120-20-7	HMDB0041806	-	-	-	8421	COC1=C(OC)C=C(CCN)C=C1	ANOUKFYBOAKOIR-UHFFFAOYSA-N
Citraconic acid	P	C5H6O4	130.02661	113.0237189	3.144654729	[M+H-H2O]+	0.574	0.532315006	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		498-23-7	HMDB0000634	C02226	map00290;map00660;map01100;map01210	LMFA01170099	643798	CC(=CC(O)=O)C(O)=O	HNEGQIOMVPPMNR-IHWYPQMZSA-N
Tetradecanoylcarnitine	P	C21H42NO4	372.31138	372.3105475	0.839321481	[M+H]+	9.499	0.531222613	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		25597-07-3	HMDB0005066	-	-	LMFA07070107	53477791	CCCCCCCCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	PSHXNVGSVNEJBD-LJQANCHMSA-O
Octadecylamine	P	C18H39N	269.30825	270.3153483	0.749137871	[M+H]+	8.671	0.799473581	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		124-30-1	HMDB0029586	-	-	-	15793	CCCCCCCCCCCCCCCCCCN	REYJJPSVUYRZGE-UHFFFAOYSA-N
D-Citrulline	P	C6H13N3O3	175.09569	176.103137	0.83960214	[M+H]+	1.367	0.537023291	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0250742	-	-	-	833	NC(CCCNC(N)=O)C(O)=O	RHGKLRLOHDJJDR-UHFFFAOYSA-N
LysoPC(15:0/0:0)	P	C23H48NO7P	481.31684	482.3236784	0.958971548	[M+H]+	9.151	0.779855593	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	HMDB0010381	C04230	-	LMGP01050016	24779458	[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	RJZVWDTYEWCUAR-JOCHJYFZSA-N
PC(16:0/18:1(9Z))	P	C42H82NO8P	759.57781	760.5842975	1.069631142	[M+H]+	9.728	0.634608335	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		26853-31-6	HMDB0007972	-	-	LMGP01010005	5497103	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC	WTJKGGKOPKCXLL-VYOBOKEXSA-N
Tricin 7-glucoside	P	C23H24O12	492.12678	493.1344586	0.769346352	[M+H]+	5.577	0.650473516	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		32769-01-0	HMDB0030553	-	-	LMPK12110860	13984469	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	JGXFMIJHKASCIZ-UHFFFAOYSA-N
PC(20:4(5Z,8Z,11Z,14Z)-OH(16R)/16:0)	P	C44H80NO9P	797.55707	820.5458901	0.476384393	[M+Na]+	7.934	0.515712232	2	C18	-	-		-		-	HMDB0285910	-	-	-	-	[H][C@@](COC(=O)CCCC=C/CC=C/CC=C/CC=C/[C@@H](O)CCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	KGWOVCMQTHXODL-WGVAFSQOSA-N
[6]-Dehydroshogaol	P	C17H22O3	274.15689	275.1643331	0.521883225	[M+H]+	10.468	0.575979002	2	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		212137-55-8	HMDB0033090	-	-	-	131751371	CCCCCC=CC(=O)C=C/C1=CC(OC)=C(O)C=C1	JLXKTAQNHHXFHL-OHFYBLQUSA-N
Indane	P	C9H10	118.07825	119.0856449	0.804048112	[M+H]+	6.747	0.625267189	2	C18	Benzenoids	Indanes		-		496-11-7	HMDB0059837	-	-	-	10326	C1CC2=CC=CC=C2C1	PQNFLJBBNBOBRQ-UHFFFAOYSA-N
LysoPC(20:4(5Z,8Z,11Z,14Z)/0:0)	P	C28H50NO7P	543.33249	566.32125	0.809739926	[M+Na]+	9.129	0.558426981	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		60701-99-7	HMDB0010395	C04230	-	LMGP01050048	24779476	CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	LAXQYRRMGGEGOH-JXRLJXCWSA-N
LysoPC(18:3(6Z,9Z,12Z)/0:0)	P	C26H48NO7P	517.31684	540.3055419	0.962758174	[M+Na]+	8.683	0.746987974	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	HMDB0010387	C04230	-	LMGP01050128	52924045	CCCCCC=C/CC=C/CC=C/CCCCC(=O)OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C	MRTUWVDDQVMUCR-ACHCNROVSA-N
Ethyl 5-(methylthio)valerate	P	C8H16O2S	176.0871	177.0952364	4.749728322	[M+H]+	1.423	0.574519472	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0303228	-	-	-	57509241	CCOC(=O)CCCCSC	PAXAYUXLROMDQU-UHFFFAOYSA-N
1h,8h-Pyrano[3,4-c]pyran-1,8-dione	P	C8H4O4	164.01096	165.0184289	1.029596979	[M+H]+	0.046	0.569715665	2	C18	Organoheterocyclic compounds	Pyrans		Pyranones and derivatives		-	HMDB0244906	-	-	-	57405781	O=C1OC=CC2=C1C(=O)OC=C2	XZFSVGMVSIMOJC-UHFFFAOYSA-N
Glutamylglycine	P	C7H12N2O5	204.07462	205.0821872	1.30949707	[M+H]+	1.416	0.521773371	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		13716-89-7	HMDB0028819	-	-	-	6427052	N[C@@H](CCC(O)=O)C(=O)NCC(O)=O	LSPKYLAFTPBWIL-BYPYZUCNSA-N
PC(18:1(12Z)-2OH(9,10)/18:3(9Z,12Z,15Z))	P	C44H80NO10P	813.55199	814.5595675	0.341127171	[M+H]+	11.123	0.613586587	2	C18	-	-		-		-	HMDB0286781	-	-	-	-	[H][C@@](COC(=O)CCCCCCC[C@@H](O)[C@H](O)CC=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC	XXWZNUPXPXIGPI-GQIDFRJBSA-N
LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	P	C30H50NO7P	567.33249	568.3390952	1.224657474	[M+H]+	9.064	0.679588493	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		162440-05-3	HMDB0010404	C04230	-	LMGP01050056	10415542	[H][C@@](O)(COC(=O)CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC)COP([O-])(=O)OCC[N+](C)(C)C	LSOWKZULVQWMLY-APPDJCNMSA-N
Glycyl-Histidine	P	C8H12N4O3	212.09094	213.0982974	0.270436328	[M+H]+	1.189	0.536252652	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028843	-	-	-	417360	NCC(=O)NC(CC1=CN=CN1)C(O)=O	YIWFXZNIBQBFHR-UHFFFAOYSA-N
LysoPC(18:2(9Z,12Z)/0:0)	P	C26H50NO7P	519.33249	542.3208326	1.650889148	[M+Na]+	9.218	0.745247492	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		22252-07-9	HMDB0010386	-	-	LMGP01050035	11005824	CCCCCC=C/CC=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	SPJFYYJXNPEZDW-FTJOPAKQSA-N
Phenylalanylaspartic acid	P	C13H16N2O5	280.10592	281.1131719	0.171878342	[M+H]+	5.32	0.517079851	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		22828-05-3	HMDB0028991	-	-	-	6992643	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O	HWMGTNOVUDIKRE-UWVGGRQHSA-N
LysoPC(P-16:0/0:0)	P	C24H50NO6P	479.33758	480.3444033	0.994551239	[M+H]+	8.303	0.567493142	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	HMDB0010407	-	-	LMGP01070006	10917802	CCCCCCCCCCCCCCC=C/OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C	HTZINLFNXLXRBC-CQLBIITFSA-N
4-(4,5-Diphenyl-1H-imidazol-2-yl)benzoyl Chloride	P	C22H15ClN2O	358.08729	359.0943234	0.744512507	[M+H]+	5.091	0.50793617	2	C18	Organoheterocyclic compounds	Azoles		Imidazoles		-	HMDB0244735	-	-	-	4072355	ClC(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=CC=C1)C1=CC=CC=C1	PHMRAWURTKPWFB-UHFFFAOYSA-N
Isoputreanine	P	C7H16N2O2	160.12118	161.1285713	0.570463177	[M+H]+	1.19	0.520549104	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		66165-33-1	HMDB0006009	-	-	-	171763	NCCCNCCCC(O)=O	JUBNBYBUFCFLHB-UHFFFAOYSA-N
Valylproline	P	C10H18N2O3	214.13174	215.1392941	1.186598797	[M+H]+	4.893	0.620259208	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		20488-27-1	HMDB0029135	-	-	-	9837272	CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O	GIAZPLMMQOERPN-YUMQZZPRSA-N
4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol	P	C13H24O	196.18272	197.1901667	0.747693125	[M+H]+	6.496	0.57154988	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		3293-47-8	HMDB0036172	-	-	-	579336	CC(O)CCC1=C(C)CCCC1(C)C	VSYLEWGIVLSDIY-UHFFFAOYSA-N
gamma-Glutamyl-2-aminobutyric acid	P	C9H16N2O5	232.10592	233.1134206	0.864074458	[M+H]+	1.46	0.595619676	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		16869-42-4	HMDB0240645	-	-	-	-	CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O	FUZOZPRKGAXGOB-WDSKDSINSA-N
Fenethylline	P	C18H23N5O2	341.18518	342.1928368	1.045908093	[M+H]+	8.96	0.631148208	2	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		8/1/3736	HMDB0252198	-	-	-	19527	CC(CC1=CC=CC=C1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C	NMCHYWGKBADVMK-UHFFFAOYSA-N
LysoPE(0:0/18:3(9Z,12Z,15Z))	P	C23H42NO7P	475.26989	476.2769962	0.407748982	[M+H]+	8.485	0.516353145	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphoethanolamines		-	HMDB0011479	-	-	LMGP02050043	53480928	[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC	JGWWMNVPHKMUCV-WOBXFXBNSA-N
1,4,8,11-Tetraoxacyclotetradecane	P	C10H20O4	204.13616	205.1432659	0.951071456	[M+H]+	6.232	0.540265368	2	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		-	HMDB0244226	-	-	-	13615995	C1COCCOCCCOCCOC1	PVDDBYSFGBWICV-UHFFFAOYSA-N
LysoPC(18:1(9Z)/0:0)	P	C26H52NO7P	521.34814	544.3373527	0.024390763	[M+Na]+	9.828	0.743665934	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		19420-56-5	HMDB0002815	-	-	LMGP01050032	16081932	CCCCCCCCC=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	YAMUFBLWGFFICM-PTGWMXDISA-N
1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine	P	C28H56NO7P	549.37944	572.3691031	0.843013277	[M+Na]+	10.791	0.719690943	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	HMDB0243798	-	-	LMGP01050047	-	CCCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	GJTDRNFWIDPARY-UHFFFAOYSA-N
9-Octadecen-1-amine	P	C18H37N	267.2926	268.2999037	0.01373949	[M+H]+	10.73	0.701480629	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	HMDB0244390	-	-	-	8219	CCCCCCCCC=CCCCCCCCCN	QGLWBTPVKHMVHM-UHFFFAOYSA-N
Glycerylmonooleate	P	C21H38O5	370.27193	371.2790855	0.390324686	[M+H]+	6.917	0.622077203	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		25496-72-4	HMDB0252857	-	-	-	73657505	CCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(O)CO	MFIQBAKSQYMQQX-UHFFFAOYSA-N
PC(22:1(13Z)/16:1(9Z))	P	C46H88NO8P	813.62476	836.6134389	0.640521317	[M+Na]+	11.246	0.533117027	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	HMDB0008562	-	-	-	53479173	CCCCCCCCC=C/CCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCC	SEGJIRVRAYUSKL-YXDXVYMNSA-N
Eremopetasitenin B2	P	C24H32O7S	464.18688	465.1945545	0.806837022	[M+H]+	5.337	0.596283282	2	C18	Phenylpropanoids and polyketides	2-arylbenzofuran flavonoids		-		189100-15-0	HMDB0030901	-	-	-	131752438	CSC=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(C)=CC)C2(C)C1C	DDMWYCBISCBTIJ-PCGFSOLGSA-N
(S)-9-Hydroxy-10-undecenoic acid	P	C11H20O3	200.14124	201.1488645	1.621178853	[M+H]+	5.795	0.589028624	2	C18	Organic acids and derivatives	Hydroxy acids and derivatives		Medium-chain hydroxy acids and derivatives		-	HMDB0032662	-	-	LMFA01050436	10465398	OC(CCCCCCCC(O)=O)C=C	CJUFNYIRKDOQMC-UHFFFAOYSA-N
3-(3-Amino-3-carboxypropyl)uridine	P	C13H19N3O8	345.11722	346.1244191	0.292300187	[M+H]+	2.09	0.576148656	2	C18	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides		-		-	HMDB0242130	-	-	-	171198	[H]C(N)(CCN1C(=O)C=CN(C1=O)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]1([H])O)C(O)=O	YXNIEZJFCGTDKV-JANFQQFMSA-N
4-Hydroxy-6-nonadecanone	P	C19H38O2	298.28718	299.2939998	1.609922475	[M+H]+	10.692	0.612965102	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		-	HMDB0035674	-	-	-	101056952	CCCCCCCCCCCCCC(=O)CC(O)CCC	WNLRMZGLDCCKMT-UHFFFAOYSA-N
LysoPC(16:1(9Z)/0:0)	P	C24H48NO7P	493.31684	494.3237758	0.738345324	[M+H]+	8.963	0.777741764	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		76790-27-7	HMDB0010383	C04230	-	LMGP01050022	24779461	CCCCCCC=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	LFUDDCMNKWEORN-ZXEGGCGDSA-N
5-(10-Nonadecenyl)-1,3-benzenediol	P	C25H42O2	374.31848	375.3255579	0.593356355	[M+H]+	11.237	0.507634217	2	C18	Benzenoids	Phenols		Benzenediols		-	HMDB0039865	-	-	-	131752736	CCCCCCCCC=CCCCCCCCCCC1=CC(O)=CC(O)=C1	KQGVEZGOGSMUMX-MDZDMXLPSA-N
7Z,10Z-Hexadecadienoic acid	P	C16H28O2	252.20893	253.2162279	0.008291265	[M+H]+	6.458	0.733771408	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		28290-73-5	HMDB0000477	-	-	LMFA01030807	13932172	CCCCCC=C/CC=C/CCCCCC(O)=O	WPJGPAAPSBVXNU-HZJYTTRNSA-N
Phenylbutyrylglutamine	P	C15H20N2O4	292.14231	293.149873	0.900320019	[M+H]+	4.904	0.547893978	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0011687	-	-	-	9943917	NC(=O)CCC(NC(=O)CCCC1=CC=CC=C1)C(O)=O	XKQKXKRCMAJADR-UHFFFAOYSA-N
Threonylthreonine	P	C8H16N2O5	220.10592	221.1133669	0.66721523	[M+H]+	1.342	0.534656838	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		96337-78-9	HMDB0029071	-	-	-	-	C[C@@H](O)[C@H](N)C(=O)N[C@@H](C(C)O)C(O)=O	DSGIVWSDDRDJIO-NQAPHZHOSA-N
2-Butyl-3-phenyl-2-propen-1-al	P	C13H16O	188.12011	189.1276492	1.271289715	[M+H]+	5.425	0.52084839	2	C18	Phenylpropanoids and polyketides	Cinnamaldehydes		-		7492-44-6	HMDB0037292	-	-	-	5853596	CCCCC(C=O)=CC1=CC=CC=C1	GFBCBQNBXRPRQD-RAXLEYEMSA-N
3-Oxotetradecanoic acid	P	C14H26O3	242.1882	243.1955085	0.034995982	[M+H]+	10.173	0.564293121	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	HMDB0010730	-	-	LMFA01060099	-	CCCCCCCCCCCC(=O)CC(O)=O	XLKOZYOVXNPWGT-UHFFFAOYSA-N
Isofebrifugine	P	C16H19N3O3	301.14264	302.1508963	3.175705031	[M+H]+	5.418	0.511462332	2	C18	Organoheterocyclic compounds	Diazanaphthalenes		Benzodiazines		32434-44-9	HMDB0253633	C10698	-	-	431195	OC1(CN2C=NC3=CC=CC=C3C2=O)CC2NCCCC2O1	YLYLCQRQSRDSQR-UHFFFAOYSA-N
MG(i-18:0/0:0/0:0)	P	C21H42O4	358.30831	376.3412582	2.377219027	[M+NH4]+	10.685	0.512929657	2	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0072842	-	-	-	92939095	[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCC(C)C	ASKIVFGGGGIGKH-HXUWFJFHSA-N
Hydroxyprolyl-Glutamate	P	C10H16N2O6	260.10084	261.1079844	0.59819856	[M+H]+	6.252	0.544172327	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028862	-	-	-	61161456	OC1CNC(C1)C(=O)NC(CCC(O)=O)C(O)=O	ZVPLGKIMIRTBMQ-UHFFFAOYSA-N
N-(1-Deoxy-1-fructosyl)valine	P	C11H21NO7	279.1318	280.1390919	0.029037179	[M+H]+	1.467	0.54823987	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0037844	-	-	-	131752247	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	OANCGDPJMNPBDV-BUFOXMIFSA-N
Ethyl isopropyl disulfide	P	C5H12S2	136.03804	137.0458644	3.854451718	[M+H]+	2.109	0.521589924	2	C18	Organosulfur compounds	Organic disulfides		Dialkyldisulfides		53966-36-2	HMDB0033054	-	-	-	521477	CCSSC(C)C	PUUCPZKSTXFGOC-UHFFFAOYSA-N
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose	P	C10H19NO7	265.11615	266.1234245	0.096272943	[M+H]+	1.39	0.522749793	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		10003-63-1	HMDB0038663	-	-	-	131752417	OC[C@H]1O[C@](O)(CNCCCC(O)=O)[C@@H](O)[C@@H]1O	HUEOABWGBTXQNF-SFKDOBOXSA-N
Cysteinyl-Glutamate	P	C8H14N2O5S	250.06234	251.0700658	1.702757768	[M+H]+	5.127	0.542849121	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028774	-	-	-	18218194	NC(CS)C(=O)NC(CCC(O)=O)C(O)=O	BUXAPSQPMALTOY-UHFFFAOYSA-N
(2R)-2-(2-Hydroxyhydrazinyl)-3-sulfanylidenepropanoic acid	P	C3H6N2O3S	150.00991	151.0164941	4.772583858	[M+H]+	0.539	0.570833117	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0242764	-	-	-	76081153	ONNC(C=S)C(O)=O	HOHKUZCJTSUTLE-UHFFFAOYSA-N
S-aminomethyldihydrolipoamide	P	C9H20N2OS2	236.1017	237.1098103	3.431840444	[M+H]+	5.977	0.502166174	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		-	HMDB0006239	-	-	LMFA08010025	24906333	NCSCCC(S)CCCCC(N)=O	KALYVIJGKPJBQV-UHFFFAOYSA-N
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate	P	C11H14O8S	306.04094	307.0488976	2.148825046	[M+H]+	6.316	0.518206893	2	C18	Benzenoids	Phenols		Benzenediols		-	HMDB0059978	-	-	-	131769796	OC(CCC(=O)OS(O)(=O)=O)CC1=CC(O)=C(O)C=C1	VVUTYASUIRQDDR-UHFFFAOYSA-N
gamma-Glutamylcysteinylserine	P	C11H19N3O7S	337.09437	338.1014405	0.680797463	[M+H]+	1.884	0.614201507	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		144331-30-6	HMDB0039733	-	-	-	22723545	NC(CCC(=O)NC(CS)C(=O)NC(CO)C(O)=O)C(O)=O	QWHVIVGONDEFNH-UHFFFAOYSA-N
N(5)-[1(S)-1-carboxyethyl]-L-ornithine	P	C8H16N2O4	204.11101	205.1184693	0.780344412	[M+H]+	1.424	0.526831624	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	[H][C@](N)(CCCN[C@@]([H])(C)C(O)=O)C(O)=O	DEGCDQUOHKYOQM-WDSKDSINSA-N
DAH-3-Keto-4-en	P	C19H20O	264.15141	287.1407255	0.437188645	[M+Na]+	6.874	0.531658087	2	C18	Phenylpropanoids and polyketides	Diarylheptanoids		Linear diarylheptanoids		-	-	-	-	-	-	O=C(C=CCCC=1C=CC=CC1)CCC=2C=CC=CC2	UDNMYDZHPMNIEQ-RIYZIHGNSA-N
8-(2-hydroxy-3-methoxy-3-methylbutyl)-7-methoxychromen-2-one	P	C16H20O5	292.13108	315.120235	0.154166917	[M+Na]+	6.103	0.507025161	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		-		-	-	-	-	-	-	O=C1OC2=C(C=C1)C=CC(OC)=C2CC(O)C(OC)(C)C	VRCXJKSBSNVDFC-UHFFFAOYSA-N
(Z)-5,8,11-trihydroxyoctadec-9-enoic acid	P	C18H34O5	330.24063	353.2296055	0.679831416	[M+Na]+	6.379	0.623776292	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	-	-	-	-	-	O=C(O)CCCC(O)CCC(O)C=CC(O)CCCCCCC	FITAKYVPWCVTII-QBFSEMIESA-N
Lagochilin	P	C20H36O5	356.25628	379.2455115	0.088458137	[M+Na]+	6.113	0.652321833	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		23554-81-6	-	-	-	-	-	OCCC1(OC2(CC1)C(C)CCC3C(C)(CO)C(O)CCC32C)CO	XYPPDQHBNJURHU-RHFXQVJCSA-N
Xanthopterin	P	C6H5N5O2	179.04433	180.0520918	2.579435735	[M+H]+	1.984	0.543967978	2	C18	Organoheterocyclic compounds	Pteridines and derivatives		Pterins and derivatives		119-44-8	HMDB0259923	-	-	-	-	O=C1C=NC=2NC(=N)N=C(O)C2N1	VURKRJGMSKJIQX-UHFFFAOYSA-N
Euparin	P	C13H12O3	216.07864	217.0863497	1.896043237	[M+H]+	0.594	0.506682433	2	C18	Organoheterocyclic compounds	Benzofurans		-		532-48-9	-	-	-	-	-	O=C(C1=CC=2C=C(OC2C=C1O)C(=C)C)C	OPUFDNZTKHPZHM-UHFFFAOYSA-N
STROBILACTONE A	P	C15H22O4	266.15181	289.1407191	1.093054847	[M+Na]+	6.808	0.598959113	2	C18	Organoheterocyclic compounds	Naphthofurans		-		-	-	-	-	-	-	O=C1OCC2=CC(O)C3C(C)(C)CCCC3(C)C12O	ITJIJDWFGMAIKB-PKIAMQTDSA-N
(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide	P	C22H39NO	333.30316	334.3104871	0.081345857	[M+H]+	10.456	0.662907219	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		-	-	-	-	-	-	OC(=NCC(C)C)C=CC=CCCCCCCC=CCCCCC	PCWWIOUZYOPZHT-VBUSEHTESA-N
Juglone	P	C10H6O3	174.0317	175.0391862	1.070055042	[M+H]+	1.447	0.622636104	2	C18	Benzenoids	Naphthalenes		Naphthoquinones		481-39-0	HMDB0030773	C03840	-	-	-	O=C1C=CC(=O)C=2C(O)=CC=CC12	KQPYUDDGWXQXHS-UHFFFAOYSA-N
3,7-Epoxycaryophyllan-6-Ol	P	C15H26O2	238.19328	261.1824993	0.080906514	[M+Na]+	7.193	0.578776966	2	C18	Organoheterocyclic compounds	Oxepanes		-		-	-	-	-	-	-	OC1CCC2(OC1(C)CCC3C2CC3(C)C)C	KSMZUKWIDPCGBS-UHFFFAOYSA-N
N-lauroylethanolamine	P	C14H29NO2	243.21983	244.2272326	0.421763369	[M+H]+	7.712	0.595503075	2	C18	Organic acids and derivatives	Carboximidic acids and derivatives		Carboximidic acids		142-78-9	-	-	-	LMFA08040041	8899	OC(=NCCO)CCCCCCCCCCC	QZXSMBBFBXPQHI-UHFFFAOYSA-N
Guanine	P	C5H5N5O	151.04941	152.0567235	0.089364579	[M+H]+	1.445	0.910832526	2	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		73-40-5	HMDB0000132	C00242	map00230;map01100	-	135398634	N=C1N=C(O)C=2N=CNC2N1	UYTPUPDQBNUYGX-UHFFFAOYSA-N
Tris(1-chloro-2-propyl)phosphate	P	C9H18Cl3O4P	326.00083	327.0081371	0.021720107	[M+H]+	6.533	0.743290758	2	C18	Organic acids and derivatives	Organic phosphoric acids and derivatives		Phosphate esters		98112-32-4	-	-	-	-	26176	O=P(OC(C)CCl)(OC(C)CCl)OC(C)CCl	KVMPUXDNESXNOH-UHFFFAOYSA-N
Tri-isobutyl phosphate	P	C12H27O4P	266.1647	267.1717933	0.776591964	[M+H]+	7.529	0.69853709	2	C18	Organic acids and derivatives	Organic phosphoric acids and derivatives		Phosphate esters		126-71-6	-	-	-	-	31355	O=P(OCC(C)C)(OCC(C)C)OCC(C)C	HRKAMJBPFPHCSD-UHFFFAOYSA-N
Rauwolscine	P	C21H26N2O3	354.19434	355.2009237	2.022449834	[M+H]+	8.121	0.55673666	2	C18	Alkaloids and derivatives	Yohimbine alkaloids		-		131-03-3	HMDB0015464	-	-	-	-	COC(=O)C1C(O)CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC12	BLGXFZZNTVWLAY-UHFFFAOYNA-N
N-Fructosyl isoleucine	P	C12H23NO7	293.14745	276.144426	0.941478311	[M+H-H2O]+	4.203	0.830123462	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	O=C(O)C(NCC1(O)OC(CO)C(O)C1O)C(C)CC	VYGRYVGDPYFVCA-UHFFFAOYSA-N
O-Acetyl-L-serine	P	C5H9NO4	147.05316	148.060358	0.693337933	[M+H]+	1.341	0.55994536	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		5147-00-2	HMDB0003011	C00979	map01130;map01120;map01100;map01230;map00920;map00908;map01110;map00270;map01200;map04122	-	99478	O=C(O)C(N)COC(=O)C	VZXPDPZARILFQX-BYPYZUCNSA-N
7-Acetyllycopsamine	P	C17H27NO6	341.18384	342.1911665	0.077620912	[M+H]+	4.83	0.500914787	2	C18	Alkaloids and derivatives	-		-		73544-48-6	HMDB0302356	C16751	-	-	156006	O=C(OC1CCN2CC=C(COC(=O)C(O)(C(O)C)C(C)C)C21)C	RKDOFSJTBIDAHX-OFSOMGBPSA-N
Cytisin	P	C11H14N2O	190.11061	191.1182199	1.630353703	[M+H]+	0.563	0.736976631	2	C18	Alkaloids and derivatives	Lupin alkaloids		Cytisine and derivatives		485-35-8	-	-	-	-	10235	O=C1C=CC=C2N1CC3CNCC2C3	ANJTVLIZGCUXLD-DTWKUNHWSA-N
Coniferaldehyde	P	C10H10O3	178.063	179.0706708	2.082415499	[M+H]+	0.598	0.783570058	2	C18	Benzenoids	Phenols		Methoxyphenols		20649-42-7	HMDB0141782	C02666	map00940;map01061;map01100;map01110	-	5280536	O=CC=CC1=CC=C(O)C(OC)=C1	DKZBBWMURDFHNE-NSCUHMNNSA-N
RAFFINOSE	P	C18H32O16	504.16904	522.2028768	0.073069679	[M+NH4]+	1.488	0.904644338	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		17629-30-0	HMDB0003213	C00492	map00052;map02010	-	-	OCC1OC(OCC2OC(OC3(OC(CO)C(O)C3O)CO)C(O)C(O)C2O)C(O)C(O)C1O	MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SUCCINIC ACID	P	C4H6O4	118.02661	119.0341975	2.436244157	[M+H]+	0.857	0.697209751	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Dicarboxylic acids and derivatives		110-15-6	HMDB0000254	C00042	map00020;map00190;map00250;map00350;map00360;map00361;map00620;map00630;map00640;map00650;map00720;map00760;map00920;map01060;map01061;map01062;map01063;map01064;map01065;map01066	LMFA01170043	-	O=C(O)CCC(=O)O	KDYFGRWQOYBRFD-UHFFFAOYSA-N
1,3-DIMETHYLURIC ACID	P	C7H8N4O3	196.05964	197.0663157	3.184109672	[M+H]+	5.962	0.573354835	2	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		944-73-0	HMDB0001857	-	-	-	-	O=C1C=2N=C(O)NC2N(C(=O)N1C)C	OTSBKHHWSQYEHK-UHFFFAOYSA-N
N,N-Dimethyl-lysine	P	C8H18N2O2	174.13683	175.1439964	0.767398786	[M+H]+	1.252	0.558399818	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	O=C(O)C(N)CCCCN(C)C	XXEWFEBMSGLYBY-ZETCQYMHSA-N
Homarine	P	C7H7NO2	137.04768	138.0550447	0.472005692	[M+H]+	5.494	0.700343767	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridinecarboxylic acids and derivatives		-	HMDB0253198	-	-	-	-	O=C([O-])C=1C=CC=C[N+]1C	BRTLKRNVNFIOPJ-UHFFFAOYSA-N
Betonicine	P	C7H13NO3	159.08954	160.0968831	0.270960737	[M+H]+	1.424	0.709731913	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		515-25-3	HMDB0029412	C08269	-	-	-	O=C([O-])C1CC(O)C[N+]1(C)C	MUNWAHDYFVYIKH-RITPCOANSA-N
Valeryl-carnitine	P	C12H23NO4	245.16271	246.1703212	1.26951022	[M+H]+	5.311	0.742782748	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	-	-	-	-	-	O=C([O-])CC(OC(=O)CCCC)C[N+](C)(C)C	VSNFQQXVMPSASB-SNVBAGLBSA-N
Guanidinobutyric acid methyl ester	P	C6H13N3O2	159.10078	160.1082855	1.291391689	[M+H]+	2.386	0.584535837	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	O=C(OC)CCCNC(=N)N	ITPJUJKUKRFQHQ-UHFFFAOYSA-N
Myristamine Oxide	P	C16H35NO	257.27186	258.2792396	0.309263217	[M+H]+	7.311	0.617882744	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Aminoxides		-	-	-	-	-	-	[O-][N+](C)(C)CCCCCCCCCCCCCC	ONHFWHCMZAJCFB-UHFFFAOYSA-N
Norvaline betaine	P	C8H17NO2	159.12593	160.1331706	0.373238554	[M+H]+	1.484	0.903840202	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	O=C([O-])C(CCC)[N+](C)(C)C	HLERILKGMXJNBU-UHFFFAOYSA-N
Aldoxycarb	P	C7H14N2O4S	222.06743	223.0749609	1.039742325	[M+H]+	1.276	0.616216242	2	C18	Organosulfur compounds	Sulfonyls		Sulfones		1646-88-4	HMDB0248127	C18906	-	-	9570093	O=S(=O)(C)C(C=NOC(O)=NC)(C)C	YRRKLBAKDXSTNC-WEVVVXLNSA-N
Phenobarbital	P	C12H12N2O3	232.08479	233.0923034	0.919600207	[M+H]+	5.014	0.526043426	2	C18	Organoheterocyclic compounds	Diazines		Pyrimidines and pyrimidine derivatives		50-06-6	HMDB0015305	C07434	-	-	4763	O=C1N=C(O)C(C(O)=N1)(C=2C=CC=CC2)CC	DDBREPKUVSBGFI-UHFFFAOYSA-N
Pentaethylene glycol	P	C10H22O6	238.14164	239.14956	2.603577274	[M+H]+	5.149	0.538613298	2	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		4792-15-8	HMDB0256256	-	-	-	62551	OCCOCCOCCOCCOCCO	JLFNLZLINWHATN-UHFFFAOYSA-N
1-Amino-2-methylanthraquinone	P	C15H11NO2	237.07898	238.0855659	3.012104983	[M+H]+	6.417	0.616731939	2	C18	Benzenoids	Anthracenes		Anthraquinones		82-28-0	HMDB0243816	C19320	-	-	6702	O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC=C13)C	ZLCUIOWQYBYEBG-UHFFFAOYSA-N
N-[3-(Dimethylamino)propyl]dodecanamide	P	C17H36N2O	284.28276	285.2900645	0.015775367	[M+H]+	6.771	0.681929896	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		3179-80-4	-	-	-	-	51392	OC(=NCCCN(C)C)CCCCCCCCCCC	TWMFGCHRALXDAR-UHFFFAOYSA-N
Tris(2-hydroxyethyl) isocyanurate	P	C9H15N3O6	261.09609	262.1035479	0.604839341	[M+H]+	4.903	0.627425596	2	C18	Organoheterocyclic compounds	Triazines		Triazinones		839-90-7	-	-	-	-	13286	O=C1N(C(=O)N(C(=O)N1CCO)CCO)CCO	BPXVHIRIPLPOPT-UHFFFAOYSA-N
3-(Octyloxy)propan-1-amine	P	C11H25NO	187.19361	188.2009464	0.194241155	[M+H]+	6.203	0.86468544	2	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		16208-14-3	-	-	-	-	85192	O(CCCN)CCCCCCCC	RDCAZFAKCIEASQ-UHFFFAOYSA-N
Acetyl tributyl citrate	P	C20H34O8	402.22537	403.2325721	0.24336496	[M+H]+	7.971	0.743633987	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Tetracarboxylic acids and derivatives		77-90-7	HMDB0034159	-	-	-	6505	O=C(OC(C(=O)OCCCC)(CC(=O)OCCCC)CC(=O)OCCCC)C	QZCLKYGREBVARF-UHFFFAOYSA-N
Benzo(f)quinoline	P	C13H9N	179.0735	180.081172	2.077427688	[M+H]+	5.502	0.608275848	2	C18	Organoheterocyclic compounds	Quinolines and derivatives		Benzoquinolines		85-02-9	HMDB0249008	-	-	-	6796	N1=CC=CC=2C1=CC=C3C=CC=CC32	HCAUQPZEWLULFJ-UHFFFAOYSA-N
CP-863187	P	C18H14F2N4O	340.11357	341.1205204	1.028027473	[M+H]+	5.304	0.586041207	2	C18	Organoheterocyclic compounds	Azoles		Oxazoles		-	-	-	-	-	9949821	FC=1C=CC(F)=C(C1)C=2N=COC2C=3C=CC4=NN=C(N4C3)C(C)C	UACOXBQBNWQWOK-UHFFFAOYSA-N
1-Dodecyl-2-pyrrolidinone	P	C16H31NO	253.24056	254.2479002	0.158723899	[M+H]+	6.671	0.541722693	2	C18	Organoheterocyclic compounds	Pyrrolidines		N-alkylpyrrolidines		2687-96-9	-	-	-	-	62459	O=C1N(CCC1)CCCCCCCCCCCC	NJPQAIBZIHNJDO-UHFFFAOYSA-N
N-butylbenzenesulphonamide	P	C10H15NO2S	213.08235	214.0897571	0.502796097	[M+H]+	6.143	0.648898442	2	C18	Benzenoids	Benzene and substituted derivatives		Benzenesulfonamides		3622-84-2	-	-	-	-	19241	O=S(=O)(NCCCC)C=1C=CC=CC1	IPRJXAGUEGOFGG-UHFFFAOYSA-N
Dioctyl Phthalate	P	C24H38O4	390.27701	391.2843764	0.170220611	[M+H]+	10.606	0.797081339	2	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		24-38-4	HMDB0251427	C03690	-	-	-	O=C(OCCCCCCCC)C=1C=CC=CC1C(=O)OCCCCCCCC	MQIUGAXCHLFZKX-UHFFFAOYSA-N
4-Hydroxy-6-methyl-2-pyrone	P	C6H6O3	126.03169	127.0391923	1.605220711	[M+H]+	0.628	0.621446536	2	C18	Organoheterocyclic compounds	Pyrans		Pyranones and derivatives		-	-	C02752	-	-	-	O=C1OC(=CC(O)=C1)C	NSYSSMYQPLSPOD-UHFFFAOYSA-N
3,4-Dihydroxymandelic acid	P	C8H8O5	184.03717	185.0447406	1.470459152	[M+H]+	0.046	0.637916989	2	C18	Benzenoids	Phenols		Benzenediols		775-01-9	HMDB0001866	C05580	map00350;map01100	-	-	O=C(O)C(O)C1=CC=C(O)C(O)=C1	RGHMISIYKIHAJW-UHFFFAOYSA-N
1,4-Cyclohexanedicarboxylic acid	P	C8H12O4	172.07356	173.0815531	4.027714537	[M+H]+	5.608	0.506814862	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Dicarboxylic acids and derivatives		1076-97-7	-	-	-	-	-	O=C(O)C1CCC(C(=O)O)CC1	PXGZQGDTEZPERC-UHFFFAOYSA-N
Norclozapine	P	C17H17ClN4	312.11417	313.1220263	1.782360875	[M+H]+	7.964	0.503353006	2	C18	Organoheterocyclic compounds	Benzodiazepines		Dibenzodiazepines		6104-71-8	HMDB0060536	-	-	-	2820	ClC1=CC=C2N=C3C=CC=CC3=C(NC2=C1)N4CCNCC4	HESZUPIXRNZIOI-UHFFFAOYSA-N
Melamine	P	C3H6N6	126.06539	127.0730858	3.139693361	[M+H]+	4.735	0.571729971	2	C18	Organoheterocyclic compounds	Triazines		1,3,5-triazines		108-78-1	HMDB0041922	C08737	map00791;map01120	-	7955	N=C1NC(=N)NC(=N)N1	JDSHMPZPIAZGSV-UHFFFAOYSA-N
Methamphetamine	P	C10H15N	149.12045	150.1278378	0.58865273	[M+H]+	5.036	0.540275917	2	C18	Benzenoids	Benzene and substituted derivatives		Phenethylamines		537-46-2	HMDB0015517	C07164	-	-	10836	C=1C=CC(=CC1)CC(NC)C	MYWUZJCMWCOHBA-VIFPVBQESA-N
1-(3-Chlorophenyl)piperazine	P	C10H13ClN2	196.07673	197.08364	1.989084901	[M+H]+	5.969	0.564767273	2	C18	Organoheterocyclic compounds	Diazinanes		Piperazines		6640-24-0	HMDB0061008	C11738	-	-	1355	ClC1=CC=CC(=C1)N2CCNCC2	VHFVKMTVMIZMIK-UHFFFAOYSA-N
Amfenac	P	C15H13NO3	255.08954	256.0968231	0.066148733	[M+H]+	6.046	0.533081221	2	C18	Benzenoids	Benzene and substituted derivatives		Benzophenones		51579-82-9	HMDB0248289	-	-	-	2136	O=C(O)CC=1C=CC=C(C(=O)C=2C=CC=CC2)C1N	SOYCMDCMZDHQFP-UHFFFAOYSA-N
Andrachcinidine	P	C13H25NO2	227.18853	228.1958879	0.255038452	[M+H]+	6.36	0.504489564	2	C18	Organoheterocyclic compounds	Piperidines		-		-	-	-	-	-	-	O=C(C)CC1NC(CCC1)CC(O)CCC	GFVMHSQLCIEXNG-YNEHKIRRSA-N
Leucine methyl ester	P	C7H15NO2	145.11028	146.1176285	0.334317837	[M+H]+	2.15	0.53068345	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	O=C(OC)C(N)CC(C)C	QVDXUKJJGUSGLS-UHFFFAOYSA-N
Arginine propyl ester	P	C9H20N4O2	216.15863	217.166223	1.355335829	[M+H]+	4.866	0.617380011	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	O=C(OCCC)C(N)CCCNC(=N)N	HJMAILFRPWZGMI-UHFFFAOYSA-N
Roccanin	P	C28H32N4O4	488.24236	511.2306924	1.776942927	[M+Na]+	6.33	0.595796785	2	C18	Phenylpropanoids and polyketides	Macrolactams		-		-	-	-	-	-	-	O=C1N2CCCC2C(O)=NC(C=3C=CC=CC3)CC(=O)N4CCCC4C(O)=NC(C=5C=CC=CC5)C1	PDLPVRYEPINIBU-YCAMKHIRSA-N
Portentol	P	C17H26O5	310.17802	333.1669924	0.733647039	[M+Na]+	6.622	0.746492563	2	C18	Organoheterocyclic compounds	Lactones		Delta valerolactones		-	-	-	-	-	-	O=C1OC2C(C(=O)C1(C)C3(OC(C)C(C)C(O)C3C)C2C)C	CVPVGRDVSAJUQS-UHFFFAOYSA-N
Palmitoleoyl Ethanolamide	P	C18H35NO2	297.26678	320.2556802	1.008577847	[M+Na]+	8.217	0.892591251	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	HMDB0013648	-	-	LMFA08040043	-	O=C(NCCO)CCCCCCCC=CCCCCCC	WFRLANWAASSSFV-FPLPWBNLSA-N
13-OxoODE	P	C18H30O3	294.21949	317.2084053	0.967584734	[M+Na]+	7.88	0.879449719	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		-	HMDB0004668	C14765	map00591	LMFA02000252	-	O=C(O)CCCCCCCC=CC=CC(=O)CCCCC	JHXAZBBVQSRKJR-QNQPVOBRSA-N
Loliolide	P	C11H16O3	196.10995	197.1176155	1.863521937	[M+H]+	5.71	0.945881861	2	C18	Organoheterocyclic compounds	Benzofurans		-		-	HMDB0302428	-	-	-	-	O=C1OC2(C(=C1)C(C)(C)CC(O)C2)C	XEVQXKKKAVVSMW-UHFFFAOYSA-N
C17-Sphinganine	P	C17H37NO2	287.28243	288.2893795	1.220160888	[M+H]+	6.745	0.723661363	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	-	-	-	-	-	OCC(N)C(O)CCCCCCCCCCCCCC	KFQUQCFJDMSIJF-UHFFFAOYSA-N
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	P	C9H20N2O2	188.15248	189.1598644	0.44878262	[M+H]+	1.252	0.94361947	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	O=C([O-])C(N)CCCC[N+](C)(C)C	MXNRLFUSFKVQSK-UHFFFAOYSA-N
Gliocladic acid_130132	P	C14H22O4	254.15181	277.1411591	0.586694389	[M+Na]+	5.912	0.581548549	2	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		-	-	-	-	-	-	O=C(O)C(=CC1C=C(CO)CCC1C(C)C)CO	SLVSUVFUFJKMCV-URFGDBDFSA-N
Altrenogest	P	C21H26O2	310.19328	311.2013754	2.564352713	[M+H]+	7.181	0.516834075	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Estrane steroids		850-52-2	-	-	-	-	-	O=C1C=C2C(=C3C=CC4(C)C(CCC4(O)CC=C)C3CC2)CC1	VWAUPFMBXBWEQY-IVAOSVALSA-N
Bindarit	P	C19H20N2O3	324.14739	347.1367418	0.4683869	[M+Na]+	7.357	0.500453033	2	C18	Organoheterocyclic compounds	Benzopyrazoles		Indazoles		130641-38-2	HMDB0249216	-	-	-	-	O=C(O)C(OCC1=NN(C=2C=CC=CC12)CC=3C=CC=CC3)(C)C	MTHORRSSURHQPZ-UHFFFAOYSA-N
Bexarotene	P	C24H28O2	348.20893	349.2169581	2.091077067	[M+H]+	6.343	0.63188179	2	C18	Lipids and lipid-like molecules	Prenol lipids		Retinoids		153559-49-0	HMDB0014452	-	-	-	-	O=C(O)C1=CC=C(C=C1)C(=C)C=2C=C3C(=CC2C)C(C)(C)CCC3(C)C	NAVMQTYZDKMPEU-UHFFFAOYSA-N
Zolmitriptan	P	C16H21N3O2	287.16338	288.1709206	0.837940827	[M+H]+	5.448	0.576125222	2	C18	Organoheterocyclic compounds	Indoles and derivatives		Tryptamines and derivatives		139264-17-8	HMDB0014460	C07218	-	-	-	O=C1OCC(N1)CC=2C=CC=3NC=C(C3C2)CCN(C)C	ULSDMUVEXKOYBU-ZDUSSCGKSA-N
Prilocaine	P	C13H20N2O	220.15756	221.1651106	1.138489725	[M+H]+	5.147	0.617846111	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		721-50-6	HMDB0014888	C07531	-	-	-	O=C(NC=1C=CC=CC1C)C(NCCC)C	MVFGUOIZUNYYSO-UHFFFAOYSA-N
Westcort	P	C26H38O6	446.26684	447.2732314	2.03596249	[M+H]+	7.516	0.506711581	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Hydroxysteroids		-	HMDB0002802	-	-	-	-	O=C(OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)CCCC	FZCHYNWYXKICIO-UHFFFAOYSA-N
Denticulatin B	P	C23H40O5	396.28758	419.276427	0.890845128	[M+Na]+	8.683	0.512205462	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	-	-	-	-	-	O=C(CC)C(C)C1OC(O)(C(C(=O)C(C)CC(=CCC)C)C)C(C)C(O)C1C	BFQWBQIYMSVPOL-MVDSRTOYSA-N
Acacetin	P	C16H12O5	284.06847	285.0762124	1.557251905	[M+H]+	0.582	0.640814217	2	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		480-44-4	-	C01470	map00944	LMPK12110468	5280442	O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3	DANYIYRPLHHOCZ-UHFFFAOYSA-N
Hydrocinchonine	P	C19H24N2O	296.18886	297.1961358	0.081609757	[M+H]+	7.016	0.563976316	2	C18	Alkaloids and derivatives	Cinchona alkaloids		-		485-65-4	HMDB0030283	-	-	-	101711	OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C4)CC	WFJNHVWTKZUUTR-UHFFFAOYSA-N
Aspidocarpine	P	C22H30N2O3	370.22564	371.2331371	0.532289998	[M+H]+	5.403	0.504187663	2	C18	Alkaloids and derivatives	Aspidospermatan-type alkaloids		-		-	-	-	-	-	632854	O=C(N1C2=C(O)C(OC)=CC=C2C34CCN5CCCC(CC)(CCC13)C54)C	CITPXCNSMZMNIW-UHFFFAOYSA-N
Tripropilamine	P	C9H21N	143.1674	144.1747366	0.255984498	[M+H]+	5.323	0.749751972	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		102-69-2	-	-	-	-	7616	N(CCC)(CCC)CCC	YFTHZRPMJXBUME-UHFFFAOYSA-N
2-(4-Morpholinyl)benzothiazole	P	C11H12N2OS	220.06703	221.0742875	0.192946949	[M+H]+	6.32	0.669293296	2	C18	Organoheterocyclic compounds	Benzothiazoles		-		4225-26-7	-	-	-	-	77901	N=1C=2C=CC=CC2SC1N3CCOCC3	VVUVJGRVEYHIHC-UHFFFAOYSA-N
N,N-Dimethyldodecylamine	P	C14H31N	213.24565	214.253139	0.886432624	[M+H]+	7.019	0.663982255	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		112-18-5	HMDB0255262	-	-	-	8168	N(C)(C)CCCCCCCCCCCC	YWFWDNVOPHGWMX-UHFFFAOYSA-N
Acetaminophen	P	C8H9NO2	151.06333	152.0705989	0.205550718	[M+H]+	1.444	0.865513135	2	C18	Benzenoids	Phenols		1-hydroxy-2-unsubstituted benzenoids		103-90-2	HMDB0001859	D00217	-	-	1983	OC1=CC=C(N=C(O)C)C=C1	RZVAJINKPMORJF-UHFFFAOYSA-N
3-Aminoacetophenon	P	C8H9NO	135.06841	136.0757178	0.058094324	[M+H]+	1.579	0.573262429	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		99-03-6	-	-	-	-	7417	O=C(C=1C=CC=C(N)C1)C	CKQHAYFOPRIUOM-UHFFFAOYSA-N
Exemestane	P	C20H24O2	296.17763	319.1666962	0.451718977	[M+Na]+	7.903	0.865896855	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Androstane steroids		107868-30-4	HMDB0015125	D00963	-	-	60198	O=C1C=CC2(C(=C1)C(=C)CC3C2CCC4(C(=O)CCC34)C)C	BFYIZQONLCFLEV-DAELLWKTSA-N
Praziquantel	P	C19H24N2O2	312.18378	335.172709	0.868108772	[M+Na]+	6.619	0.777433118	2	C18	Organoheterocyclic compounds	Tetrahydroisoquinolines		-		55268-74-1	HMDB0015191	D00471	-	-	4891	O=C1N2CCC=3C=CC=CC3C2CN(C(=O)C4CCCCC4)C1	FSVJFNAIGNNGKK-UHFFFAOYSA-N
Irbesartan	P	C25H28N6O	428.23246	429.2399215	0.377190232	[M+H]+	10.602	0.531803833	2	C18	Benzenoids	Benzene and substituted derivatives		Biphenyls and derivatives		138402-11-6	HMDB0015163	C07469	-	-	3749	O=C1N(C(=NC12CCCC2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5	YOSHYTLCDANDAN-UHFFFAOYSA-N
Chloridazon-desphenyl	P	C4H4ClN3O	145.00429	146.0116481	0.400898897	[M+H]+	4.863	0.59506964	2	C18	Organoheterocyclic compounds	Diazines		Pyridazines and derivatives		6339-19-1	-	-	-	-	95827	ClC=1C(O)=NN=CC1N	FEWPCPCEGBPTAL-UHFFFAOYSA-N
Salbutamol	P	C13H21NO3	239.15214	240.1593939	0.192821335	[M+H]+	6.342	0.616464298	2	C18	Benzenoids	Benzene and substituted derivatives		Benzyl alcohols		18559-94-9	HMDB0001937	D02147	-	-	2083	OC1=CC=C(C=C1CO)C(O)CNC(C)(C)C	NDAUXUAQIAJITI-UHFFFAOYSA-N
Progesterone	P	C21H30O2	314.22458	337.2146357	2.723109787	[M+Na]+	7.268	0.766333717	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Pregnane steroids		57-83-0	HMDB0001830	C00410	map00140;map01100;map04114;map04913;map04914;map04917;map04925;map04927;map04934;map05200;map05215;map05224;map07225;map07226	LMST02030159	5994	O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1	RJKFOVLPORLFTN-LEKSSAKUSA-N
Ofloxacin	P	C18H20FN3O4	361.14379	362.1504746	1.704030098	[M+H]+	5.623	0.668144646	2	C18	Organoheterocyclic compounds	Quinolines and derivatives		Quinoline carboxylic acids		82419-36-1	HMDB0015296	C07321	-	-	4583	O=C(O)C1=CN2C3=C(OCC2C)C(=C(F)C=C3C1=O)N4CCN(C)CC4	GSDSWSVVBLHKDQ-UHFFFAOYSA-N
Adenine	P	C5H5N5	135.0545	136.0618224	0.166180379	[M+H]+	4.026	0.608017889	2	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		73-24-5	HMDB0000034	C00147	map00230;map00908;map01100	-	-	C1=NC2=C(N1)C(=NC=N2)N	GFFGJBXGBJISGV-UHFFFAOYSA-N
L-saccharopine	P	C11H20N2O6	276.13214	277.1396493	0.757862424	[M+H]+	1.308	0.785391369	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		997-68-2	HMDB0000279	C00449	map00300;map00310;map01100;map01110;map01130;map01230	-	-	C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N	ZDGJAHTZVHVLOT-YUMQZZPRSA-N
2-Oleoyl-sn-glycero-3-phosphocholine	P	C26H52NO7P	521.34814	522.355333	0.205319056	[M+H]+	9.855	0.949709628	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	HMDB0061701	-	-	LMGP01050082	-	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C	SULIDBRAXVDKBU-PTGWMXDISA-N
2-linoleoyllysophosphatidylcholine	P	C26H50NO7P	519.33249	520.3391265	1.277692557	[M+H]+	9.226	0.968276016	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	HMDB0061700	-	-	-	-	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C	LSUXCWJOIAWGOU-FTJOPAKQSA-N
PE(18:1(9Z)/0:0)	P	C23H46NO7P	479.30119	480.3081342	0.742401875	[M+H]+	9.556	0.920459093	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphoethanolamines		89576-29-4	-	-	-	LMGP02050004	-	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	PYVRVRFVLRNJLY-MZMPXXGTSA-N
LysoPE(18:2w6/0:0)	P	C23H44NO7P	477.28554	478.2923821	0.959284327	[M+H]+	8.993	0.934778974	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphoethanolamines		-	HMDB0011507	-	-	LMGP02050011	-	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	DBHKHNGBVGWQJE-USWSLJGRSA-N
Flavine mononucleotide (FMN)	P	C17H21N4O9P	456.10462	457.1127442	1.807004479	[M+H]+	5.309	0.53601464	2	C18	Nucleosides, nucleotides, and analogues	Flavin nucleotides		-		6184-17-4	-	C00061	-	-	-	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O	FVTCRASFADXXNN-SCRDCRAPSA-N
LysoPE(0:0/16:0)	P	C21H44NO7P	453.28554	454.292658	0.40152184	[M+H]+	9.347	0.955854883	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphoethanolamines		-	HMDB0011473	-	-	LMGP02050036	-	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN	CKPBBEOJHAPPBT-HXUWFJFHSA-N
4,4'-Diapophytofluene	P	C30H46	406.35995	407.3672329	0.041981965	[M+H]+	10.429	0.908633961	2	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		-	-	C19840	-	LMPR01070141	-	CC(=CCCC(=CCCC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C	XJMTWNXFNQAKGS-AXODYVGMSA-N
Succinyladenosine	P	C14H17N5O8	383.10771	384.1150266	0.043225575	[M+H]+	5.042	0.900648551	2	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		-	HMDB0000912	-	-	-	-	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NC(CC(=O)O)C(=O)O	VKGZCEJTCKHMRL-VWJPMABRSA-N
3beta-Acetoxy-8beta,15-dihydroxy-ent-labda-13E-ene	P	C22H38O4	366.27701	367.2840056	0.831005773	[M+H]+	9.499	0.674490645	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CC(=CCO)CCC1C2(CCC(C(C2CCC1(C)O)(C)C)OC(=O)C)C	CLXJESZSIVHFGY-XWJOHNOOSA-N
10-Deacetoxybarbilycopodin	P	C22H36O4	364.26136	365.2678197	2.306751751	[M+H]+	7.888	0.685967949	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acid derivatives		-	-	-	-	-	-	CC(=O)OC(C)(C)C1CCC2(C1CCC3(C(O3)CCC4(C(C2)O4)C)C)C	OFGUJMHNEOOMPM-SSEZJGRHSA-N
Grevilloside B	P	C17H26O8	358.16277	359.1697689	0.840730277	[M+H]+	5.436	0.812556187	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CCCCCO	BSWBTPUYHGQAFD-NQNKBUKLSA-N
2-Linoleoyl Glycerol	P	C21H38O4	354.27701	355.2839476	1.02301833	[M+H]+	9.493	0.945236813	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		3443-82-1	HMDB0245187	-	-	-	-	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO	IEPGNWMPIFDNSD-UHFFFAOYSA-N
Tetradecyl iodide	P	C14H29I	324.1314	325.139648	2.924879401	[M+H]+	5.473	0.705671727	2	C18	Organohalogen compounds	Organoiodides		-		-	-	-	-	-	-	CCCCCCCCCCCCCCI	FHQCFGPKNSSISL-UHFFFAOYSA-N
alpha-Linolenoyl Ethanolamide	P	C20H35NO2	321.26678	322.2735878	1.532190017	[M+H]+	8.672	0.87882404	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		57086-93-8	HMDB0013624	-	-	LMFA08040007	-	CCC=CCC=CCC=CCCCCCCCC(=O)NCCO	HBJXRRXWHSHZPU-PDBXOOCHSA-N
Nicotianamine	P	C12H21N3O6	303.14304	304.1503972	0.188763176	[M+H]+	1.278	0.690678709	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0255025	C05324	-	-	-	C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N	KRGPXXHMOXVMMM-CIUDSAMLSA-N
9,10-EOT	P	C18H28O3	292.20385	293.2110055	0.494596574	[M+H]+	6.245	0.825233874	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	-	C16324	map00592;map01110	-	-	CCC=CCC=CC=C1C(O1)CCCCCCCC(=O)O	AAJODOMQIUQTFG-XAICKWAHSA-N
12-OPDA	P	C18H28O3	292.20385	293.2108617	0.986490951	[M+H]+	6.651	0.873523244	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Eicosanoids		85551-10-6	HMDB0301804	C01226	map00592;map01100;map01110	LMFA02010001	-	CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O	PMTMAFAPLCGXGK-JMTMCXQRSA-N
asc-DeltaC8	P	C14H24O6	288.15729	289.1645972	0.024984893	[M+H]+	5.623	0.666728614	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	LMFA13040037	-	CC1C(CC(C(O1)OC(C)CCCC=CC(=O)O)O)O	OZXQOEFFYWNZJI-UYWLPYIRSA-N
Stearidonic acid	P	C18H28O2	276.20893	277.2161855	0.161099393	[M+H]+	7.916	0.944288464	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		-	HMDB0006547	C16300	map00592;map01110	LMFA01030357	-	CCC=CCC=CCC=CCC=CCCCCC(=O)O	JIWBIWFOSCKQMA-LTKCOYKYSA-N
Kaurane	P	C20H34	274.26605	275.2732841	0.240147911	[M+H]+	10.722	0.84825368	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CC1CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C	IVZWRQBQDVHDNG-XWIHJEQYSA-N
(Z)-Octadec-12-ene-8,10-diynoic acid	P	C18H26O2	274.19328	275.2005204	0.217508106	[M+H]+	6.648	0.832533223	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	-	-	-	-	-	CCCCCC=CC#CC#CCCCCCCC(=O)O	RJGPWUHEMVYSDA-SREVYHEPSA-N
H-Ile-Gln-OH	P	C11H21N3O4	259.15321	260.1607433	0.900088187	[M+H]+	5.129	0.619249558	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)O)N	CNPNWGHRMBQHBZ-ZKWXMUAHSA-N
N-decanoyl-L-Homoserine lactone	P	C14H25NO3	255.18344	256.1908752	0.529916342	[M+H]+	5.265	0.632343301	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		177315-87-6	-	-	-	LMFA08030026	-	CCCCCCCCCC(=O)NC1CCOC1=O	TZWZKDULKILUPV-LBPRGKRZSA-N
Ile Ile	P	C12H24N2O3	244.17869	245.1862249	0.962175798	[M+H]+	5.413	0.789808978	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(C(=O)NC(C(C)CC)C(=O)[O-])[NH3+]	BCVIOZZGJNOEQS-XKNYDFJKSA-N
Pirbuterol	P	C12H20N2O3	240.14739	241.1546206	0.288910177	[M+H]+	1.457	0.842689812	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		Hydroxypyridines		-	HMDB0015407	C07807	-	-	-	CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O	VQDBNKDJNJQRDG-UHFFFAOYSA-N
H-Thr-Leu-OH	P	C10H20N2O4	232.14231	233.1497704	0.691082802	[M+H]+	5.163	0.731282939	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		50299-12-2	-	-	-	-	-	CC(C)CC(C(=O)O)NC(=O)C(C(C)O)N	BQBCIBCLXBKYHW-CSMHCCOUSA-N
(+)-Epilupinine N-oxide acetate ester	P	C12H21NO3	227.15214	228.159733	1.289822033	[M+H]+	4.89	0.53218927	2	C18	Alkaloids and derivatives	Lupin alkaloids		Lupinine-type alkaloids		-	-	-	-	-	-	CC(=O)OCC1CCC[N+]2(C1CCCC2)[O-]	JPUKLZZPUHNSLJ-ZNRZSNADSA-N
1,2,3-Trimethoxynaphthalene	P	C13H14O3	218.0943	219.1019352	1.536878364	[M+H]+	5.448	0.910168359	2	C18	Benzenoids	Naphthalenes		-		-	-	-	-	-	-	COC1=CC2=CC=CC=C2C(=C1OC)OC	RANYXVFYAIGDFE-UHFFFAOYSA-N
Ecgonine methyl ester	P	C10H17NO3	199.12084	200.1282634	0.619552198	[M+H]+	1.448	0.615327392	2	C18	Alkaloids and derivatives	Tropane alkaloids		-		9/1/7143	HMDB0006406	C12448	map00960;map01064;map01100;map01110	-	-	CN1C2CCC1C(C(C2)O)C(=O)OC	QIQNNBXHAYSQRY-UYXSQOIJSA-N
(-)-Hydroxydihydrobovolide	P	C11H18O3	198.1256	199.1333308	2.174346445	[M+H]+	5.44	0.659852055	2	C18	Organoheterocyclic compounds	Dihydrofurans		Furanones		-	-	-	-	-	-	CCCCCC1(C(=C(C(=O)O1)C)C)O	VJZWZDQDXPADSE-UHFFFAOYSA-N
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien	P	C13H18O	190.13576	191.1432402	0.947892832	[M+H]+	5.729	0.763457527	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	HMDB0036685	-	-	-	-	CC1C(=O)C=C2C1(C=CCC2(C)C)C	KTDAEZJBJUWAPC-UHFFFAOYSA-N
3,4-Dihydroxyphenylethyleneglycol	P	C8H10O4	170.05791	171.0653045	0.555742182	[M+H]+	4.822	0.846221149	2	C18	Benzenoids	Phenols		Benzenediols		-	HMDB0000318	C05576	map01100;map00350	-	-	C1=CC(=C(C=C1C(CO)O)O)O	MTVWFVDWRVYDOR-UHFFFAOYSA-N
2,6,6-Trimethyl-2-cyclohexene-1,4-dione	P	C9H12O2	152.08373	153.0911931	1.072604755	[M+H]+	5.487	0.695289646	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		1125-21-9	HMDB0040216	-	-	-	-	CC1=CC(=O)CC(C1=O)(C)C	AYJXHIDNNLJQDT-UHFFFAOYSA-N
Podorhizol beta-D-glucoside	P	C28H34O13	578.19995	579.2065859	1.148524748	[M+H]+	5.631	0.590631516	2	C18	Lignans, neolignans and related compounds	Lignan glycosides		-		-	-	C10876	-	-	-	COC1=CC(=CC(=C1OC)OC)C(C2C(COC2=O)CC3=CC4=C(C=C3)OCO4)OC5C(C(C(C(O5)CO)O)O)O	IETDTZKBVWFSKR-XYEVPOBGSA-N
Tachiogroside B	P	C18H24O12	432.12678	433.1343213	0.558406593	[M+H]+	5.389	0.542180112	2	C18	Lipids and lipid-like molecules	Saccharolipids		-		-	-	-	-	-	-	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O	WCVUIHQUPRXYKT-RGCIIANRSA-N
4,4'-Methylenebis(2,6-di-tert-butylphenol)	P	C29H44O2	424.33413	425.3411515	0.656332393	[M+H]+	10.326	0.835786838	2	C18	Benzenoids	Benzene and substituted derivatives		Diphenylmethanes		118-82-1	-	C14287	-	-	-	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	MDWVSAYEQPLWMX-UHFFFAOYSA-N
4,4-Difluoropregn-5-ene-3,20-dione	P	C21H28F2O2	350.20574	351.2139799	2.683801967	[M+H]+	7.076	0.778805781	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Pregnane steroids		-	-	C15152	-	-	-	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4(F)F)C)C	OTTUKNSDVUSPGW-WOEIGVFJSA-N
Broussonetine M1	P	C18H37NO5	347.26717	348.2743424	0.367346136	[M+H]+	6.361	0.518179901	2	C18	Organoheterocyclic compounds	Pyrrolidines		-		-	-	-	-	-	-	C(CCCCC(CCCCO)O)CCCC1C(C(C(N1)CO)O)O	RESBTRYGXXYJTJ-DUQPFJRNSA-N
Gly Arg Asp	P	C12H22N6O6	346.16008	347.1680578	1.957936343	[M+H]+	5.114	0.585145592	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C(CC(C(=O)NC(CC(=O)O)C(=O)O)NC(=O)CN)CN=C(N)N	CLODWIOAKCSBAN-BQBZGAKWSA-N
alpha-Hydrojuglone-4-glucoside	P	C16H18O8	338.10017	339.1072625	0.613664527	[M+H]+	5.179	0.787284563	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0034242	-	-	-	-	C1=CC2=C(C=CC(=C2C(=C1)O)OC3C(C(C(C(O3)CO)O)O)O)O	LASMTIIWUCJLEH-UHFFFAOYSA-N
5'-O-beta-D-Glucosylpyridoxine	P	C14H21NO8	331.12672	332.1340891	0.208538867	[M+H]+	2.423	0.932555263	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridoxines		-	HMDB0246884	C03996	-	-	-	CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)CO)O)O)O	MDLTWTOQCHCLSZ-RGCYKPLRSA-N
Vitexdoin C	P	C19H16O5	324.09978	325.1071993	0.368209494	[M+H]+	5.663	0.799891968	2	C18	Benzenoids	Naphthalenes		Naphthols and derivatives		-	-	-	-	-	-	COC1=C(C=CC(=C1)C2=C(C=CC3=CC(=C(C=C32)O)OC)C=O)O	TWPBLWBNALQAFO-UHFFFAOYSA-N
Linoleamide MEA	P	C20H37NO2	323.28243	324.2894642	0.822272259	[M+H]+	9.196	0.91831031	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	HMDB0012252	-	-	LMFA08040004	-	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	KQXDGUVSAAQARU-HZJYTTRNSA-N
N-Cyclohexanecarbonyltetradecylamine	P	C21H41NO	323.31881	324.32591	0.61865649	[M+H]+	11.142	0.559067008	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		-	-	-	-	-	-	CCCCCCCCCCCCNC(=O)CCC1CCCCC1	YQBAFCIVAGNYDG-UHFFFAOYSA-N
9-Hydroxygeranyllinalol	P	C20H34O2	306.25588	307.2631733	0.021894427	[M+H]+	6.015	0.863545782	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CC(=CCCC(=CC(CC(=CCCC(C)(C=C)O)C)O)C)C	GIIIIBWHLPJTBU-ZKQYELIPSA-N
Arachidonyl alcohol	P	C20H34O	290.26096	291.2680633	0.677784481	[M+H]+	6.449	0.874371391	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		-	-	-	-	LMFA05000777	-	CCCCCC=CCC=CCC=CCC=CCCCCO	NYBCZSBDKXGAGM-DOFZRALJSA-N
9-Geranyl-alpha-terpineol	P	C20H34O	290.26096	291.2682052	0.188692124	[M+H]+	6.078	0.908055588	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC1=CCC(CC1)C(C)(CCC=C(C)CCC=C(C)C)O	YGPABMQZQTXEOE-RKBZZOKASA-N
Tuberatolide A	P	C18H26O3	290.1882	291.1950824	1.438960461	[M+H]+	6.397	0.894497463	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC(=CCCC1=CC(OC1=O)CC(=CCCC(=O)C)C)C	HPYAKDUQYJHSJJ-LEHPZIBWSA-N
Dianthoside	P	C12H16O8	288.08452	289.0918258	0.020151992	[M+H]+	1.421	0.752133784	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)O	YGSIRXHFAUFUEJ-GPTQDWHKSA-N
Cinmethylin	P	C18H26O2	274.19328	275.2002567	1.179236818	[M+H]+	7.522	0.87141767	2	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		87818-31-3	-	C10903	-	-	-	CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C	QMTNOLKHSWIQBE-FGTMMUONSA-N
beta-Springene	P	C20H32	272.2504	273.257687	0.047568331	[M+H]+	6.066	0.841992921	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CC(=CCCC(=CCCC(=CCCC(=C)C=C)C)C)C	XSIVJVJUIXOEPW-YTOAGJIJSA-N
3alpha-Hydroxyoreadone	P	C14H20O4	252.13616	253.1436461	0.738102234	[M+H]+	5.147	0.54781437	2	C18	Organoheterocyclic compounds	Naphthofurans		-		-	HMDB0036047	-	-	-	-	CC1(C2CC=C3COC(C3C2C(=O)CC1O)O)C	QWJVXAZUVABFEO-UHFFFAOYSA-N
cis-Hexadec-11-en-7,9-diynoic acid	P	C16H22O2	246.16198	247.16938	0.406366893	[M+H]+	6.31	0.655901321	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	-	-	-	LMFA01031108	-	CCCCC=CC#CC#CCCCCCC(=O)O	ZYKRBUYXWXJLBD-WAYWQWQTSA-N
Callicarpenal	P	C16H26O	234.19836	235.2056682	0.035090489	[M+H]+	8.506	0.898583149	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CC1CCC2(C(C1(C)CC=O)CCC=C2C)C	MPWIIQYWQOBNKS-UGUYLWEFSA-N
Dehydrooreadone	P	C14H18O3	234.1256	235.1325134	1.651153424	[M+H]+	6.622	0.662213215	2	C18	Organoheterocyclic compounds	Naphthofurans		-		-	HMDB0036046	-	-	-	-	CC1(C=CC(=O)C2C1CC=C3C2C(OC3)O)C	RBUVATMDYDGAJH-UHFFFAOYSA-N
(R)-1-Methyl-4-(1-methyl-5-hexenyl)-benzene	P	C14H20	188.1565	189.1638389	0.206956767	[M+H]+	9.357	0.889396133	2	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		-	-	-	-	-	-	CC1=CC=C(C=C1)C(C)CCCC=C	DZEUFPKQXVLZSZ-CYBMUJFWSA-N
1-heptadecanoyl-sn-glycero-3-phosphocholine	P	C25H52NO7P	509.34814	510.3554972	0.112267751	[M+H]+	10.111	0.887936576	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	-	-	-	LMGP01050024	-	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	SRRQPVVYXBTRQK-XMMPIXPASA-N
Larreagenin A	P	C29H44O3	440.32904	441.3359176	0.959210387	[M+H]+	9.159	0.749479883	2	C18	Organoheterocyclic compounds	Naphthopyrans		-		-	-	-	-	-	-	CC1(C2CCC3(C(C2(CCC1O)C)CCC4=C5CC6(CCC5(CCC43C)C(=O)O6)C)C)C	SVXQNFUGNPYYCZ-JJDDSCJWSA-N
Sphaeranthanolide	P	C21H32O9	428.20464	429.2111365	1.876475811	[M+H]+	5.45	0.607771465	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC1C(=O)OC2C1(CCC3(C2=C(C(CC3)OC4C(C(C(C(O4)CO)O)O)O)C)C)O	XJIHHYMEBKDQFZ-RQXOCINCSA-N
Comazaphilone C	P	C22H24O8	416.14712	417.154576	0.374930582	[M+H]+	5.662	0.818527629	2	C18	Organoheterocyclic compounds	Azaphilones		-		-	-	-	-	-	-	CC=CC1=CC2=C(CO1)C(=O)C(C(C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC	BVPLOPDDUJTCFL-JBAXFHHXSA-N
Tashironin	P	C22H26O6	386.17294	387.1796812	1.446954331	[M+H]+	6.417	0.538093089	2	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		-	-	-	-	-	-	CC1CCC2(C13CC(=O)C4(C2(COC4(C3O)OC(=O)C5=CC=CC=C5)C)C)O	BRRTVYWNYBLCAX-JHMPXYSCSA-N
Cycloshermilamine D	P	C21H16N4OS	372.10448	373.1109722	2.171013034	[M+H]+	5.428	0.666180097	2	C18	Organoheterocyclic compounds	Quinolines and derivatives		Benzoquinolines		-	-	-	-	-	-	CN(C)C1=CC2=C3N1C4=CC=CC=C4C5=C3C(=NC=C5)C6=C2SCC(=O)N6	GPZYPHQBECMNGO-UHFFFAOYSA-N
Asn Thr His	P	C14H22N6O6	370.16008	371.1679665	1.584389313	[M+H]+	5.796	0.516902042	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CC(=O)N)N)O	YHXNKGKUDJCAHB-PBCZWWQYSA-N
2-amino-1,3,4,5-icosanetetrol	P	C20H43NO4	361.31921	362.3261467	1.005553148	[M+H]+	6.643	0.772422864	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	-	-	-	-	122391237	CCCCCCCCCCCCCCCC(C(C(C(CO)N)O)O)O	ILMFJEORWZZXPC-UHFFFAOYSA-N
Aggreceride C	P	C20H40O4	344.29266	345.2998604	0.289295145	[M+H]+	10.275	0.608670054	2	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	-	-	-	-	-	CC(C)CCCCCCCCCCCCCC(=O)OCC(CO)O	NYBWZWSQGCROAE-UHFFFAOYSA-N
Flustraminol A	P	C16H21BrN2O	336.08373	337.0905654	1.382499516	[M+H]+	5.058	0.500606721	2	C18	Organoheterocyclic compounds	Indoles and derivatives		Pyrroloindoles		-	-	-	-	-	-	CC(C)(C=C)C12C(CCN1C)(C3=C(N2)C=C(C=C3)Br)O	CHFAIFZIDCGGMS-JKSUJKDBSA-N
icosasphinganine	P	C20H43NO2	329.32938	330.3364944	0.563536718	[M+H]+	7.837	0.860253004	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	-	-	-	LMSP01040011	-	CCCCCCCCCCCCCCCCCC(C(CO)N)O	UFMHYBVQZSPWSS-VQTJNVASSA-N
Trixagotriol	P	C20H36O3	324.26644	325.2736708	0.21343736	[M+H]+	6.282	0.865804431	2	C18	Lipids and lipid-like molecules	Prenol lipids		Retinoids		-	-	-	-	-	-	CC(=CCO)CCC(C(C)(CCC1C(=C)CCCC1(C)C)O)O	IHNSIOSAGOBQIP-PGHZQYBFSA-N
12S-HETrE	P	C20H34O3	322.2508	323.2579791	0.375093123	[M+H]+	6.295	0.848074941	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Eicosanoids		-	HMDB0062747	-	-	-	-	CCCCCC=CCC(C=CC=CCCCCCCC(=O)O)O	YYIXZLMPKIFFGQ-ONNNWOQGSA-N
Brachystemidine B	P	C15H18N2O5	306.12157	307.1291544	0.928879562	[M+H]+	5.473	0.596212223	2	C18	Organoheterocyclic compounds	Pyrroles		Pyrrole carboxylic acids and derivatives		-	-	-	-	-	-	COC1CCC(=O)N1C2C(=CCO2)COC(=O)C3=CC=CN3	IDTBQXSKCCAGNA-ARLHGKGLSA-N
MF-EA 705alpha	P	C20H22O2	294.16198	295.1702166	3.184052436	[M+H]+	6.554	0.653102706	2	C18	Benzenoids	Benzene and substituted derivatives		Phenylpropenes		-	-	-	-	-	-	CC1=CC(=C(C=C1)C(=CC=CC=CCC(=O)O)C)C=CC=C	UZABAGXNNGEDIF-FCPMNKIOSA-N
p-Coumaroylagmatine	P	C14H20N4O2	276.15863	277.1660592	0.467886964	[M+H]+	5.225	0.945772437	2	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		-	-	C04498	map00330	-	-	C1=CC(=CC=C1C=CC(=O)NCCCCN=C(N)N)O	AKIHYQWCLCDMMI-VMPITWQZSA-N
Axerophthene	P	C20H30	270.23475	271.2421038	0.199094062	[M+H]+	6.058	0.876322428	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	LMPR0104020002	-	CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	IDMGVRDNZFQORW-JWBAUCAFSA-N
Dibutyl adipate	P	C14H26O4	258.18311	259.190517	0.414314879	[M+H]+	7.532	0.528489877	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		105-99-7	HMDB0251172	C14253	-	-	-	CCCCOC(=O)CCCCC(=O)OCCCC	XTJFFFGAUHQWII-UHFFFAOYSA-N
N-Methyldioctylamine	P	C17H37N	255.2926	256.2998762	0.093236705	[M+H]+	7.967	0.658425534	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		4455-26-9	-	-	-	-	-	CCCCCCCCN(C)CCCCCCCC	YJLYANLCNIKXMG-UHFFFAOYSA-N
Heptadecatrienal	P	C17H28O	248.21401	249.221384	0.297958737	[M+H]+	7.914	0.823233674	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty aldehydes		-	HMDB0041333	C16343	map00592	LMFA06000111	-	CCC=CCC=CCC=CCCCCCCC=O	NIPNNUONNZABRE-PDBXOOCHSA-N
Microhelenin E	P	C14H16O4	248.10486	249.112253	0.374763034	[M+H]+	5.415	0.921477306	2	C18	Organoheterocyclic compounds	Lactones		Gamma butyrolactones		-	-	-	-	-	-	CC1CC2C(CC3C1(C=CC3=O)O)C(=C)C(=O)O2	JJOYJHKNKRXXFW-VXSSNBRISA-N
Aplotaxene	P	C17H28	232.2191	233.2264453	0.194893908	[M+H]+	10.729	0.73283113	2	C18	Hydrocarbons	Unsaturated hydrocarbons		Olefins		-	HMDB0302293	C17535	-	-	-	CCC=CCC=CCC=CCCCCCC=C	JXRNMQDTJAQLAQ-UTZXOHNXSA-N
Visnagin	P	C13H10O4	230.05791	231.0653389	0.560079843	[M+H]+	4.781	0.720501452	2	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		82-57-5	HMDB0259840	C09049	map01060	LMPK13110003	-	CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3	NZVQLVGOZRELTG-UHFFFAOYSA-N
n-Pentadecylamine	P	C15H33N	227.2613	228.2687184	0.520790143	[M+H]+	6.654	0.840491994	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		2570-26-5	-	-	-	-	-	CCCCCCCCCCCCCCCN	JPZYXGPCHFZBHO-UHFFFAOYSA-N
Adalinine	P	C13H23NO2	225.17288	226.1802056	0.113834415	[M+H]+	6.33	0.702920347	2	C18	Alkaloids and derivatives	-		-		-	-	-	-	-	-	CCCCCC1(CCCC(=O)N1)CC(=O)C	CNUUHKVLRVPYKE-UHFFFAOYSA-N
9,10-Dihydrophenanthrene	P	C14H12	180.0939	181.1013225	0.680336269	[M+H]+	0.161	0.617178065	2	C18	Benzenoids	Phenanthrenes and derivatives		Hydrophenanthrenes		776-35-2	-	-	-	-	-	C1CC2=CC=CC=C2C3=CC=CC=C31	XXPBFNVKTVJZKF-UHFFFAOYSA-N
3,7-Dimethylguanine	P	C7H9N5O	179.08071	180.0880983	0.492803245	[M+H]+	4.984	0.749495853	2	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		-	-	-	-	-	-	CN1C=NC2=C1C(=O)N=C(N2C)N	KDXAUYFKVGLUHH-UHFFFAOYSA-N
(E)-Methyl-4-hydroxycinnamate	P	C10H10O3	178.063	179.0704335	0.749633798	[M+H]+	1.448	0.635519727	2	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		-	-	-	-	-	-	COC(=O)C=CC1=CC=C(C=C1)O	NITWSHWHQAQBAW-QPJJXVBHSA-N
Isoboonein	P	C9H14O3	170.09429	171.1019886	2.343501648	[M+H]+	5.442	0.584924305	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		99946-04-0	-	-	-	-	-	CC1C(CC2C1COC(=O)C2)O	DPDXVBIWZBJGSX-XUTVFYLZSA-N
Jasmone	P	C11H16O	164.12011	165.1274058	0.025726738	[M+H]+	9.369	0.84964542	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	HMDB0035601	C08490	-	LMFA02020009	-	CCC=CCC1=C(CCC1=O)C	XMLSXPIVAXONDL-PLNGDYQASA-N
4-Isopropyl-2-methylphenol	P	C10H14O	150.10447	151.1117802	0.06775088	[M+H]+	6.376	0.748017951	2	C18	Benzenoids	Benzene and substituted derivatives		Cumenes		-	-	-	-	-	-	CC1=C(C=CC(=C1)C(C)C)O	WYXXLXHHWYNKJF-UHFFFAOYSA-N
7-Hydroxy-1(3H)-isobenzofuranone	P	C8H6O3	150.0317	151.0390717	0.477809943	[M+H]+	0.046	0.848813342	2	C18	Organoheterocyclic compounds	Isocoumarans		Isobenzofuranones		-	-	-	-	-	-	C1C2=C(C(=CC=C2)O)C(=O)O1	PTWPWUVEQZXOFJ-UHFFFAOYSA-N
2E,4Z-Octadienal	P	C8H12O	124.08882	125.0962074	0.704549951	[M+H]+	9.877	0.771892631	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	LMFA06000132	-	CCCC=CC=CC=O	DVVATNQISMINCX-SCFJQAPRSA-N
Santene	P	C9H14	122.10955	123.116947	0.794536889	[M+H]+	9.878	0.712032802	2	C18	Hydrocarbons	Unsaturated hydrocarbons		Branched unsaturated hydrocarbons		529-16-8	HMDB0038140	-	-	-	-	CC1=C(C2CCC1C2)C	LSIXBBPOJBJQHN-UHFFFAOYSA-N
Benzoyl cyanide	P	C8H5NO	131.03711	132.0445188	0.830220836	[M+H]+	5.272	0.567416648	2	C18	Benzenoids	Benzene and substituted derivatives		Benzoyl derivatives		613-90-1	-	C21329	-	-	-	C1=CC=C(C=C1)C(=O)C#N	GJQBHOAJJGIPRH-UHFFFAOYSA-N
3-Methyladenine	P	C6H7N5	149.07015	150.0775288	0.528564699	[M+H]+	1.426	0.631139302	2	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		5142-23-4	HMDB0011600	C00913	-	-	-	CN1C=NC(=N)C2=C1N=CN2	ZPBYVFQJHWLTFB-UHFFFAOYSA-N
4-Deoxypyridoxine	P	C8H11NO2	153.07898	154.086533	1.653044768	[M+H]+	0.689	0.541478706	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		Methylpyridines		-	HMDB0246408	-	-	-	-	CC1=C(C(=NC=C1CO)C)O	KKOWAYISKWGDBG-UHFFFAOYSA-N
N-Methylethanolamine phosphate	P	C3H10NO4P	155.03475	156.0420714	0.138074058	[M+H]+	1.349	0.918346669	2	C18	Organic acids and derivatives	Organic phosphoric acids and derivatives		Phosphate esters		-	HMDB0304429	C01210	map00564	-	-	CNCCOP(=O)(O)O	HZDCAHRLLXEQFY-UHFFFAOYSA-N
1,8-Dihydroxy-3-methylnaphthalene	P	C11H10O2	174.06808	175.0758732	2.833437021	[M+H]+	0.803	0.623367905	2	C18	Benzenoids	Naphthalenes		Naphthols and derivatives		-	-	C12344	-	-	-	CC1=CC2=C(C(=CC=C2)O)C(=C1)O	MXAXVWCKFBLVSU-UHFFFAOYSA-N
Isoferulaldehyde	P	C10H10O3	178.063	179.0705686	1.508390525	[M+H]+	5.632	0.850247765	2	C18	Benzenoids	Phenols		Methoxyphenols		-	-	-	-	-	-	COC1=C(C=C(C=C1)C=CC=O)O	LBRCSWZZLJVBKB-NSCUHMNNSA-N
Oospolactone	P	C11H10O3	190.063	191.0708814	3.05908393	[M+H]+	5.577	0.829866366	2	C18	Phenylpropanoids and polyketides	Isocoumarins and derivatives		-		-	-	-	-	-	-	CC1=C(OC(=O)C2=C1C=CC=C2O)C	BGAZGUQSJUQJTG-UHFFFAOYSA-N
Kinabalurine G	P	C11H21NO2	199.15723	200.164662	0.662934808	[M+H]+	7.642	0.520810208	2	C18	Organoheterocyclic compounds	Piperidines		-		-	-	-	-	-	-	CC1CCC2C1(C[N+](CC2C)(C)[O-])O	WNNYIIINIZJRMW-OGZKGVCFSA-N
2,3-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanone	P	C11H14O6	242.07904	243.0863998	0.247178748	[M+H]+	5.176	0.803094364	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	COC1=CC(=CC(=C1O)OC)C(=O)C(CO)O	QJWLBLCJYZLCLM-UHFFFAOYSA-N
H-Leu-Asn-OH	P	C10H19N3O4	245.13756	246.1450772	0.886121972	[M+H]+	5.136	0.794667163	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)CC(C(=O)NC(CC(=O)N)C(=O)O)N	MLTRLIITQPXHBJ-BQBZGAKWSA-N
(-)-Solenopsin A	P	C17H35N	253.27695	254.2842967	0.184573069	[M+H]+	7.916	0.691734352	2	C18	Alkaloids and derivatives	-		-		-	-	C16782	-	-	-	CCCCCCCCCCCC1CCCC(N1)C	AYJGABFBAYKWDX-IAGOWNOFSA-N
L-phenylalanyl-L-proline	P	C14H18N2O3	262.13174	263.1390695	0.112431749	[M+H]+	5.405	0.766583262	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0011177	-	-	-	-	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)O	WEQJQNWXCSUVMA-RYUDHWBXSA-N
(-)-Pyridoxatin	P	C15H21NO3	263.15214	264.1596619	0.843116955	[M+H]+	4.931	0.561844241	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		Hydropyridines		-	-	-	-	-	-	CC1CC(C(C(C1)C=C)C2=C(C=CN(C2=O)O)O)C	OQJADHLOEAOIGC-NOHGZBONSA-N
Hedaol B	P	C18H30O2	278.22458	279.2317696	0.396635757	[M+H]+	6.929	0.888864508	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CC(CCC=C(C)CCC=C(C)CC(=O)C=C(C)C)O	CNESKTGKCQGZAS-FHWPDMRGSA-N
Crepenynic acid	P	C18H30O2	278.22458	279.2318481	0.114508502	[M+H]+	7.228	0.880361907	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	-	C07289	map00591;map01060	LMFA01030742	-	CCCCCC#CCC=CCCCCCCCC(=O)O	SAOSKFBYQJLQOS-KTKRTIGZSA-N
9-O-Methylneodunol	P	C18H14O4	294.08921	295.0967564	0.837708718	[M+H]+	5.619	0.521335039	2	C18	Phenylpropanoids and polyketides	Isoflavonoids		Furanoisoflavonoids		-	-	-	-	LMPK12070009	-	COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=C5C=COC5=C4	ULQNMSRMOWJVNK-UHFFFAOYSA-N
Tuliposide B	P	C11H18O9	294.09509	295.1026928	1.029488823	[M+H]+	6.864	0.585726405	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0303141	C08570	-	LMFA13010038	-	C=C(C(CO)O)C(=O)OC1C(C(C(C(O1)CO)O)O)O	KVRQQFBSAHPTAB-FUYPYFFWSA-N
Strobochrysin-dimethylether	P	C18H16O4	296.10486	297.1124758	1.066534531	[M+H]+	5.584	0.560989684	2	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		-	-	-	-	LMPK12110173	-	CC1=C(C=C2C(=C1OC)C(=O)C=C(O2)C3=CC=CC=C3)OC	LDGCKWYSZUGWHS-UHFFFAOYSA-N
[R-(E,E)]-13,14-Dihydroxy-6,10,14-trimethyl-5,9-pentadecadien-2-one	P	C18H32O3	296.23514	297.2423135	0.426870303	[M+H]+	6.927	0.826343039	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC(=CCCC(=O)C)CCC=C(C)CCC(C(C)(C)O)O	ANMUQNHDGYFRPB-VRJBOTSMSA-N
8Z,11Z,14Z,17Z-eicosatetraenoic acid	P	C20H32O2	304.24023	305.247407	0.404317811	[M+H]+	6.33	0.850939202	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	HMDB0002177	-	-	LMFA01030818	-	CCC=CCC=CCC=CCC=CCCCCCCC(=O)O	HQPCSDADVLFHHO-LTKCOYKYSA-N
Octadeca-9-ene-1,18-dioic-acid	P	C18H32O4	312.23006	313.2370993	0.834836953	[M+H]+	7.046	0.523401385	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	-	-	-	-	-	C(CCCC=CCCCCCCCC(=O)O)CCCC(=O)O	SBLKVIQSIHEQOF-OWOJBTEDSA-N
Pacificanone A	P	C20H34O3	322.2508	323.2581188	0.058340941	[M+H]+	5.954	0.833223067	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		-	-	-	-	-	-	CCC1CC(C(C(C1=O)C)(C=CC(=CC(C)C(CC)O)C)O)C	JSPPQWVTDRBUIB-VGPDEBLWSA-N
Nordercitin	P	C20H18N4S	346.12522	347.1316222	2.593775166	[M+H]+	5.416	0.728774449	2	C18	Organoheterocyclic compounds	Quinolines and derivatives		Benzoquinolines		-	-	-	-	-	-	CN(C)CCC1=C2C3=C(C=CN=C3C4=C1N=CS4)C5=CC=CC=C5N2	ZVRJUQHDRLLDGR-UHFFFAOYSA-N
His Ala Gln	P	C14H22N6O5	354.16517	355.1729843	1.452200195	[M+H]+	5.815	0.669223257	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC1=CN=CN1)N	QIVPRLJQQVXCIY-HGNGGELXSA-N
Cnidioside A	P	C17H20O9	368.11073	369.1183334	0.824178334	[M+H]+	5.55	0.85921898	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	C1=COC2=CC(=C(C=C21)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O	OHMWGMHIZWOKHV-USACIQFYSA-N
3,5,7,4'-Tetrahydroxy-3'-methoxy-8-prenylflavanone	P	C21H22O7	386.13655	387.1438323	0.045918261	[M+H]+	5.672	0.740867336	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavans		-	-	-	-	-	-	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC(=C(C=C3)O)OC)O)C	LGBAIPUTDBEARD-PMACEKPBSA-N
Ser Phe Arg	P	C18H28N6O5	408.21212	409.2198905	1.152529215	[M+H]+	5.888	0.647065115	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)N	JAWGSPUJAXYXJA-IHRRRGAJSA-N
Arg Phe Thr	P	C19H30N6O5	422.22777	423.2352323	0.384429788	[M+H]+	6.579	0.560943765	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)N)O	PRLPSDIHSRITSF-UNQGMJICSA-N
alpha-Phocaecholic acid	P	C24H40O6	424.28249	425.2890848	1.662070108	[M+H]+	8.783	0.627006899	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Bile acids, alcohols and derivatives		-	-	C17651	map00121	LMST04010254	-	CC(CC(C(=O)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	UJYLRDMHTJWIQW-SWSYAYITSA-N
2,3,4,5,2',6'-Hexamethoxy-3',4'-methylenedioxychalcone	P	C22H24O9	432.14203	433.1493427	0.029309084	[M+H]+	5.298	0.794857249	2	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		-		-	-	-	-	LMPK12120355	-	COC1=C(C(=C(C(=C1)C=CC(=O)C2=C(C=C3C(=C2OC)OCO3)OC)OC)OC)OC	QSWHICAMOUHPJP-BQYQJAHWSA-N
Shogasulfonic acid A	P	C21H26O8S	438.13484	439.142302	0.369679398	[M+H]+	1.359	0.669224448	2	C18	Phenylpropanoids and polyketides	Diarylheptanoids		Linear diarylheptanoids		-	-	-	-	-	-	COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)S(=O)(=O)O)O	MWOFQBPRQXZTQC-UHFFFAOYSA-N
Chabrolohydroxybenzoquinone C	P	C27H38O5	442.27193	443.2786957	1.208107356	[M+H]+	8.827	0.595238618	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CC1=CC(=C(C=C1O)C=CC(C)(CCC=C(C)CCC=C(CCC=C(C)C)C(=O)O)O)O	CSICLPIRUBSEIB-CBDJZJRPSA-N
Topsentisterol B1	P	C29H46O3	442.3447	443.3516986	0.681468472	[M+H]+	10.524	0.656921899	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Cholestane steroids		-	-	-	-	-	-	CC1CC1C(C)CCC(C)C2CCC3C2(CCC4=C3C(C5C6(C4(CCC(C6)O)C)O5)O)C	JHWWAUUSEPEHFV-RXFOTAOQSA-N
Trp Ile His	P	C23H30N6O4	454.23285	455.2402268	0.169152806	[M+H]+	8.199	0.643307582	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)N	MKDXQPMIQPTTAW-SIXJUCDHSA-N
Tricalysioside T	P	C26H44O9	500.29854	501.3058492	0.018473592	[M+H]+	5.699	0.774098946	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	-	-	-	-	-	CC1(CCCC2(C1CCC34C2CCC(C3)C(C4O)(CO)O)C)COC5C(C(C(C(O5)CO)O)O)O	IKBFZZPRIOQBPZ-JLGYURFFSA-N
Pabularin C	P	C28H30O13	574.16864	575.175681	0.451147252	[M+H]+	5.596	0.573434349	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Furanocoumarins		-	-	-	-	-	-	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)OC(C)(C)C(COC3=C4C(=CC5=C3OC=C5)C=CC(=O)O4)O	TVYVCVYVQZGQGT-DLRDQZIBSA-N
Carlinoside	P	C26H28O15	580.14283	581.1501148	0.026199202	[M+H]+	5.273	0.952984705	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		-	HMDB0037408	C10026	-	LMPK12110488	-	C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O	XBGYTZHKGMCEGE-VYUBKLCTSA-N
Bistratamide H	P	C25H32N6O4S2	544.19265	545.2003594	0.752235763	[M+H]+	5.497	0.577600851	2	C18	Phenylpropanoids and polyketides	Macrolactams		-		-	-	-	-	-	-	CC1=C2C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)NC(C(=N2)O1)C(C)C)C(C)C)C(C)C	YGMRMAIELLDBHQ-BZSNNMDCSA-N
His Glu Asn	P	C15H22N6O7	398.155	399.1626518	0.883518507	[M+H]+	5.819	0.532317103	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=C(NC=N1)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)O)N	TVRMJKNELJKNRS-GUBZILKMSA-N
Gliocladinin A	P	C21H22O6	370.14164	371.1491084	0.454868571	[M+H]+	5.516	0.79516079	2	C18	Benzenoids	Phenol ethers		Anisoles		-	-	-	-	-	-	COC1=C(C(=O)C(C(C1)(C2=CC=C(C=C2)OC)O)O)C3=CC=C(C=C3)OC	GZSCQNISHIIIPB-SFTDATJTSA-N
4-Methylumbelliferyl beta-D-glucuronide	P	C16H16O9	352.07943	353.0866901	0.113395747	[M+H]+	7.426	0.568468741	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Coumarin glycosides		6160-80-1	-	C11584	-	-	-	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	ARQXEQLMMNGFDU-JHZZJYKESA-N
Pibocin B	P	C17H21BrN2O	348.08373	349.0919129	2.53638297	[M+H]+	4.842	0.564951132	2	C18	Alkaloids and derivatives	Ergoline and derivatives		Clavines and derivatives		-	-	-	-	-	-	CC1CC2C(CC3=C(N(C4=CC=CC2=C34)OC)Br)N(C1)C	ZCNGIHGSYMIIIR-IXPVHAAZSA-N
Nigrolineabiphenyl A	P	C14H14O5	262.08413	263.0916876	0.982700063	[M+H]+	5.436	0.617165054	2	C18	Benzenoids	Benzene and substituted derivatives		Biphenols		-	-	-	-	-	-	COC1=CC(=CC(=C1O)OC)C2=CC(=C(C=C2)O)O	ZZOCAYOGNJRKQA-UHFFFAOYSA-N
3,5-Dihydroxyphenylglyoxylate	P	C8H6O5	182.02152	183.0290827	1.443447747	[M+H]+	0.099	0.705364764	2	C18	Benzenoids	Phenols		Benzenediols		-	-	C12325	map01055;map01130	-	-	C1=C(C=C(C=C1O)O)C(=O)C(=O)O	IXVSXZQERGYQTA-UHFFFAOYSA-N
1-Ethenyl-1-methyl-4-(1-methylethylidene)-cyclohexane	P	C12H20	164.1565	165.1637852	0.09015618	[M+H]+	9.365	0.895061231	2	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		-	-	-	-	-	-	CC(=C1CCC(CC1)(C)C=C)C	SQSJXFVXEQJXIF-UHFFFAOYSA-N
Homostachydrine	P	C8H15NO2	157.11028	158.117688	0.687339644	[M+H]+	1.923	0.55720306	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0033433	C08283	-	-	-	C[N+]1(CCCCC1C(=O)[O-])C	XULZWQRXYTVUTE-ZETCQYMHSA-N
THTC	P	C5H8O2S	132.0245	133.0319051	0.796327333	[M+H]+	2.1	0.710301304	2	C18	Organoheterocyclic compounds	Thiolanes		-		-	-	C11074	-	-	-	C1CC(SC1)C(=O)O	MZOYMQRKTJRHGJ-UHFFFAOYSA-N
1-Nitrosonaphthalene	P	C10H7NO	157.05276	158.0602199	1.018436021	[M+H]+	5.247	0.507156966	2	C18	Benzenoids	Naphthalenes		-		-	HMDB0062189	C14788	map00980	-	-	C1=CC=C2C(=C1)C=CC=C2N=O	HXOPMUIUKYURIC-UHFFFAOYSA-N
3-(3,4-Dihydroxyphenyl)-1-propanol	P	C9H12O3	168.07864	169.0862707	1.967768106	[M+H]+	0.611	0.752663357	2	C18	Benzenoids	Phenols		Benzenediols		-	-	-	-	-	-	C1=CC(=C(C=C1CCCO)O)O	DPTPQXXDBLPEOP-UHFFFAOYSA-N
Acetylagmatine	P	C7H16N4O	172.13241	173.1399273	1.262115868	[M+H]+	2.567	0.728368449	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acid derivatives		-	-	C02131	-	-	-	CC(=O)NCCCCN=C(N)N	JMACEDIUUMWDIC-UHFFFAOYSA-N
Ayapin	P	C10H6O4	190.02661	191.034091	0.952754759	[M+H]+	0.05	0.605219553	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		-		-	HMDB0301806	C18078	-	-	-	C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3	MLQTZXHZYMNZJE-UHFFFAOYSA-N
1,8-Diazacyclotetradecane-2,9-dione	P	C12H22N2O2	226.16813	227.1758095	1.677832522	[M+H]+	5.378	0.53286653	2	C18	Phenylpropanoids and polyketides	Macrolactams		-		-	HMDB0033567	C04277	map00930;map01120	-	-	C1CCC(=O)NCCCCCC(=O)NCC1	HERSSAVMHCMYSQ-UHFFFAOYSA-N
Halaminol C	P	C14H29NO	227.22491	228.2320059	0.898169822	[M+H]+	8.727	0.544773139	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	-	-	-	-	-	CCCCCCCCC=CCC(C(C)N)O	APIMNRBWCSRKIX-HBZFWMSSSA-N
Lauramine oxide	P	C14H31NO	229.24056	230.2478343	0.112024975	[M+H]+	6.729	0.932446757	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Aminoxides		-	-	-	-	-	-	CCCCCCCCCCCC[N+](C)(C)[O-]	SYELZBGXAIXKHU-UHFFFAOYSA-N
Hexadecasphinganine	P	C16H35NO2	273.26678	274.2737306	1.278428662	[M+H]+	6.643	0.99864112	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	-	C13915	-	LMSP01040001	-	CCCCCCCCCCCCCC(C(CO)N)O	ZKLREJQHRKUJHD-JKSUJKDBSA-N
Prolyl-tyrosine	P	C14H18N2O4	278.12666	279.1341374	0.637734592	[M+H]+	5.009	0.720076131	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0029029	-	-	-	-	C1CC(NC1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O	OIDKVWTWGDWMHY-RYUDHWBXSA-N
H-TYR-ILE-OH	P	C15H22N2O4	294.15796	295.1660366	2.640155113	[M+H]+	5.157	0.579296115	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	QJKMCQRFHJRIPU-XDTLVQLUSA-N
feruloylagmatine	P	C15H22N4O3	306.16919	307.1764496	0.132025257	[M+H]+	5.247	0.762099482	2	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		-	-	C18325	map00330	-	-	COC1=C(C=CC(=C1)C=CC(=O)NCCCCN=C(N)N)O	UBMDAKWARMURDL-FNORWQNLSA-N
gamma-Glutamyltyrosine	P	C14H18N2O6	310.11649	311.123697	0.299920223	[M+H]+	4.992	0.566109227	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0011741	-	-	-	-	C1=CC(=CC=C1CC(C(=O)O)NC(=O)CCC(C(=O)O)N)O	VVLXCWVSSLFQDS-QWRGUYRKSA-N
Clotrimazole	P	C22H17ClN2	344.10803	345.1159699	1.859609062	[M+H]+	4.789	0.63548447	2	C18	Benzenoids	Triphenyl compounds		-		23593-75-1	HMDB0001922	C06922	-	-	-	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4	VNFPBHJOKIVQEB-UHFFFAOYSA-N
Raloxifene	P	C28H27NO4S	473.16608	474.1733469	0.070007846	[M+H]+	5.014	0.948475972	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		84449-90-1	HMDB0014624	C07228	-	-	-	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O	GZUITABIAKMVPG-UHFFFAOYSA-N
Ophiopogonone C	P	C19H14O7	354.07396	355.0812506	0.026505008	[M+H]+	5.341	0.543673222	2	C18	Phenylpropanoids and polyketides	Homoisoflavonoids		Homoisoflavones		-	-	-	-	-	-	CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C=O)O	MNAZQDBGIVJQLS-UHFFFAOYSA-N
Lepidimoide	P	C12H17NaO10	344.07194	345.0792328	0.020855557	[M+H]+	4.822	0.51723821	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0041096	-	-	-	-	CC1C(C(C(C(O1)O)OC2C(C(C=C(O2)C(=O)[O-])O)O)O)O.[Na+]	ZGUYXYAGTSSIIA-AXHYEYLQSA-M
3-Ketosphingosine	P	C18H35NO2	297.26678	298.2740282	0.17440271	[M+H]+	8.209	0.807868248	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	HMDB0245914	C06121	-	LMSP01010002	-	CCCCCCCCCCCCCC=CC(=O)C(CO)N	VWTPJNGTEYZXFV-ZWKQNVPVSA-N
Gamma-Glu-Leu	P	C11H20N2O5	260.13722	261.1446993	0.689132789	[M+H]+	5.36	0.877667529	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		2566-39-4	HMDB0011171	-	-	-	-	CC(C)CC(C(=O)O)NC(=O)CCC(C(=O)O)N	MYFMARDICOWMQP-YUMQZZPRSA-N
Leuhistin	P	C11H19N3O3	241.14264	242.1502208	1.164519809	[M+H]+	5.14	0.553219418	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		129085-76-3	-	-	-	-	-	CC(C)CC(C(CC1=CN=CN1)(C(=O)O)O)N	WZFDNGAENBEYMA-GXSJLCMTSA-N
Pro Ile	P	C11H20N2O3	228.14739	229.1546096	0.352598542	[M+H]+	1.447	0.916389676	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(C(=O)O)NC(=O)C1CCCN1	OCYROESYHWUPBP-VGMNWLOBSA-N
N2-Acetyl-L-aminoadipate semialdehyde	P	C8H13NO4	187.08446	188.0919787	1.169171667	[M+H]+	2.19	0.686496461	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	C12988	-	-	-	CC(=O)NC(CCCC=O)C(=O)O	CRVYRJLIQHSUOQ-ZETCQYMHSA-N
Cytochalasin Z5	P	C29H37NO6	495.26209	496.2692883	0.205437446	[M+H]+	10.992	0.542124792	2	C18	Alkaloids and derivatives	Cytochalasans		-		-	-	-	-	-	-	CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=C(C=C4)O)C)O)O	AJMKPZXRIKVSAQ-LFOGIAMQSA-N
Tetracenomycin X	P	C24H22O11	486.11622	487.1242301	1.460745669	[M+H]+	5.186	0.555243531	2	C18	Benzenoids	Naphthacenes		Tetracenequinones		-	-	C12380	map01130;map01057	-	-	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4(C(=O)C=C(C(C4(C3=O)O)O)OC)OC)OC)C(=O)OC	QSPIPUXWSNFXCK-AGILITTLSA-N
Homaxisterol B2	P	C29H46O4	458.33961	459.3463138	1.300826786	[M+H]+	8.754	0.649086672	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Stigmastanes and derivatives		-	-	-	-	-	-	CCC(C=CC(C)C1CCC2C1(CCC34C2(O3)C(C5C6(C4(CCC(C6)O)C)O5)O)C)C(C)C	NUKZQEACWUKJTB-PFRCSVQTSA-N
Thr Arg Tyr	P	C19H30N6O6	438.22268	439.2301871	0.472628664	[M+H]+	8.314	0.623369425	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N)O	UNURFMVMXLENAZ-KJEVXHAQSA-N
Oxidosenexone	P	C29H46O2	426.34978	427.3570427	0.087437392	[M+H]+	7.995	0.825981809	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Oxosteroids		-	-	-	-	-	-	CC1C2CCC3=C(C2(CCC1=O)C)CCC4(C3(CCC4C(C)C5CCC(O5)(C)C)C)C	JECACBMOJQISKJ-BWPRGTHOSA-N
Isoamyl laurate	P	C17H34O2	270.25588	271.2631207	0.219377269	[M+H]+	9.824	0.791274573	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		6309-51-9	HMDB0037372	-	-	LMFA07010759	-	CCCCCCCCCCCC(=O)OCCC(C)C	FVKRIDSRWFEQME-UHFFFAOYSA-N
Anhydrovitamin A1	P	C20H28	268.2191	269.2265808	0.674235288	[M+H]+	5.93	0.752321217	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC1=CCCC(C1=CC=C(C)C=CC=C(C)C=C)(C)C	FWNRILWHNGFAIN-OYUWDNMLSA-N
5-(1-oxopropan-2-yl)isolongifol-5-ene	P	C18H28O	260.21402	261.2212698	0.192962754	[M+H]+	6.927	0.884808499	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	LMPR0103500011	-	CC(C=O)C1=C2C(C3CCC2(C3)C(CC1)(C)C)(C)C	UZEYTOTWRRZDNB-UAGUUWOPSA-N
(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone	P	C17H30O	250.22966	251.2369863	0.105246264	[M+H]+	8.219	0.776557679	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	C15464	-	-	-	CC(=O)CCCCCCCCCCC1CCC=C1	AMSKYRSZBKQWMU-UHFFFAOYSA-N
5-Hydroxy-8-methoxycalamenene	P	C16H24O2	248.17763	249.1849105	0.078744478	[M+H]+	7.328	0.75216108	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC1CCC(C2=C(C(=CC(=C12)OC)C)O)C(C)C	SFVVMIZQMBRKSA-JQWIXIFHSA-N
Valyllysine	P	C11H23N3O3	245.17394	246.1813826	0.581769359	[M+H]+	1.277	0.827419342	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0029132	-	-	-	-	CC(C)C(C(=O)NC(CCCCN)C(=O)O)N	JKHXYJKMNSSFFL-IUCAKERBSA-N
(+)-7alpha,8alpha-Epoxyblumenol B	P	C13H20O4	240.13616	241.1433975	0.260419018	[M+H]+	5.742	0.812838236	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CC1=CC(=O)CC(C1(C2C(O2)C(C)O)O)(C)C	KHIXUQRXQIFBLI-BQUSMCMVSA-N
L-isoleucyl-L-proline	P	C11H20N2O3	228.14739	229.1548925	0.887752812	[M+H]+	5.187	0.78275899	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0011174	-	-	-	-	CCC(C)C(C(=O)N1CCCC1C(=O)O)N	BBIXOODYWPFNDT-CIUDSAMLSA-N
9,10-Dihydroxyanthracene	P	C14H10O2	210.06808	211.074906	2.256346533	[M+H]+	5.586	0.74601309	2	C18	Benzenoids	Anthracenes		-		-	-	C16206	map01120;map00624	-	-	C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2O)O	PCFMUWBCZZUMRX-UHFFFAOYSA-N
1-18:3-lysoPC	P	C26H48NO7P	517.31684	518.3237728	0.709743665	[M+H]+	8.683	0.971511404	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	HMDB0010388	-	-	LMGP01050038	-	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	WKQNRCYKYCKESD-YVHLTTHBSA-N
Kermadecin H	P	C26H34O4	410.24571	411.252126	2.154730554	[M+H]+	5.621	0.5803066	2	C18	Benzenoids	Phenols		1-hydroxy-4-unsubstituted benzenoids		-	-	-	-	-	-	C1CCCCC=CCCCC2=C(C(=CC(=C2)O)O)C3=C(C=C(CCCC1)C=C3O)O	FVFRWPLEBQLVDY-SOFGYWHQSA-N
Drosopterin	P	C15H16N10O2	368.14577	369.1524518	1.679144481	[M+H]+	5.423	0.728582561	2	C18	Organoheterocyclic compounds	Pteridines and derivatives		Pterins and derivatives		-	-	-	-	-	-	CC1=C2C(CN=C3C(=N2)C(=O)NC(=N3)N)C4N1C5=C(NC4)N=C(NC5=O)N	YQZKTYLJVUNTLT-UHFFFAOYSA-N
Metachromin U	P	C22H30O3	342.2195	343.2265065	0.857727736	[M+H]+	10.474	0.651131204	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC1(CCCC(=C)C1CCC2(C=CC3=C(O2)C(=CC(=C3)O)OC)C)C	OKZZLCIFQGFNCQ-UHFFFAOYSA-N
Psorospermin	P	C19H16O6	340.09469	341.1019483	0.122476984	[M+H]+	6.252	0.68441282	2	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	-	C10090	-	-	-	CC1(CO1)C2CC3=C4C(=C(C=C3O2)OC)C(=O)C5=C(O4)C(=CC=C5)O	BBNDPXOGORGETN-AUUYWEPGSA-N
1-Hydroxy-2,3,4,5-tetramethoxy-xanthone	P	C17H16O7	332.08961	333.0963389	1.719632102	[M+H]+	5.623	0.55144201	2	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	-	-	-	-	-	COC1=CC=CC2=C1OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC	ZHOIDKZROFMQSS-UHFFFAOYSA-N
2-palmitoleoyl-glycerol	P	C19H36O4	328.26136	329.2686304	0.090203322	[M+H]+	7.821	0.575001535	2	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0011534	-	-	-	-	CCCCCCC=CCCCCCCCC(=O)OC(CO)CO	CXUXMSACCLYMBI-FPLPWBNLSA-N
Fulvine	P	C16H23NO5	309.15762	310.1649367	0.054117764	[M+H]+	5.165	0.564009076	2	C18	Organoheterocyclic compounds	Pyrrolizines		-		6029-87-4	-	C10304	-	-	-	CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C	PSUFRPOAICRSTC-ZLGRWFNRSA-N
alpha-D(+)Mannose 1-phosphate	P	C6H13O9P	260.02972	261.0371553	0.5204239	[M+H]+	5.646	0.56042464	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C00636	-	-	-	C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O	HXXFSFRBOHSIMQ-RWOPYEJCSA-N
2,6,7-Trihydroxy-9-methylxanthen-3-one	P	C14H10O5	258.05282	259.0602917	0.66540356	[M+H]+	5.257	0.515737759	2	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	-	-	-	-	-	CC1=C2C=C(C(=O)C=C2OC3=CC(=C(C=C13)O)O)O	TZVNNUHRZXQCHM-UHFFFAOYSA-N
Mansorin B	P	C14H16O3	232.10995	233.1174222	0.741829594	[M+H]+	10.474	0.824408202	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Hydroxycoumarins		-	-	-	-	-	-	CC1=CC2=C(C(=CC(=C2C(C)C)O)C)OC1=O	VAOZKYYIOZFKKZ-UHFFFAOYSA-N
6,7,8-Trihydroxycoumarin	P	C9H6O5	194.02152	195.0290964	1.424390887	[M+H]+	5.05	0.539022197	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Hydroxycoumarins		-	-	-	-	-	-	C1=CC(=O)OC2=C(C(=C(C=C21)O)O)O	NSDVPAHANCHBFV-UHFFFAOYSA-N
trans-p-Menth-8-en-7-ol	P	C10H18O	154.13576	155.1431709	0.719237145	[M+H]+	6.065	0.596402269	2	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		-	-	-	-	-	-	CC(=C)C1CCC(CC1)CO	GMYHXOPIKMGWOM-UHFFFAOYSA-N
17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate	P	C22H28O3S	372.17592	373.1840552	2.243991804	[M+H]+	5.461	0.682162228	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroid esters		-	-	C14955	-	-	-	CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4SC(=O)C)C	RVOGPLZAOZWWPL-AANPDWTMSA-N
3,5,3'-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone	P	C17H12O8	344.05322	345.0601086	1.19578539	[M+H]+	4.889	0.50843783	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavones		-	-	-	-	LMPK12113026	-	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C4=C(C=C3O2)OCO4)O)O)O	PMVMMASHOBXCTO-UHFFFAOYSA-N
Glycidyl stearate	P	C21H40O3	340.29774	341.3049785	0.180694527	[M+H]+	10.692	0.916366474	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		7460-84-6	-	C19427	-	-	-	CCCCCCCCCCCCCCCCCC(=O)OCC1CO1	OUQGOXCIUOCDNN-UHFFFAOYSA-N
Pro Ile Trp	P	C22H30N4O4	414.22671	415.2340449	0.084324241	[M+H]+	5.38	0.563439355	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C3CCCN3	ZTMLZUNPFDGPKY-VKOGCVSHSA-N
(6R,9R)-Roseoside	P	C19H30O8	386.19407	387.2009176	1.171320018	[M+H]+	5.483	0.666860132	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acyl glycosides		-	-	-	-	-	-	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	SWYRVCGNMNAFEK-QVRJGIIPSA-N
Axitinib	P	C22H18N4OS	386.12013	387.127332	0.253936188	[M+H]+	5.591	0.638872538	2	C18	Organosulfur compounds	Thioethers		Aryl thioethers		319460-85-0	-	-	-	-	-	CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4	RITAVMQDGBJQJZ-FMIVXFBMSA-N
13-cis-Retinol	P	C20H30O	286.22967	287.2370089	0.136064752	[M+H]+	5.92	0.872485675	2	C18	Lipids and lipid-like molecules	Prenol lipids		Retinoids		2052-63-3	-	C19962	-	LMPR01090011	-	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C	FPIPGXGPPPQFEQ-HWCYFHEPSA-N
Alternarienonic acid	P	C14H14O6	278.07904	279.085763	2.075091291	[M+H]+	5.408	0.715329319	2	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		-	-	-	-	-	-	CC1=C(C(=O)C(C1)O)C2=C(C(=CC(=C2)OC)O)C(=O)O	KZPGRZQYEBJXQJ-SNVBAGLBSA-N
Goniothalesdiol A	P	C14H18O5	266.11543	267.1225461	0.691225477	[M+H]+	6.417	0.506959415	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	COC(=O)CC1CC(C(C(O1)C2=CC=CC=C2)O)O	KDINCHVBSLYDMN-UVLXDEKHSA-N
2,3-DIMETHYL-1,4-HEXADIENE	P	C8H14	110.10955	111.117138	2.615779658	[M+H]+	5.713	0.574608441	2	C18	Hydrocarbons	Unsaturated hydrocarbons		Branched unsaturated hydrocarbons		-	-	-	-	-	-	CC=CC(C)C(=C)C	QGDVKFLWAVKNAA-AATRIKPKSA-N
beta-D-Fructose 2-phosphate	P	C6H13O9P	260.02972	261.0370887	0.264271288	[M+H]+	1.417	0.672032303	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0006800	C03267	map00051	-	-	C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)O	PMTUDJVZIGZBIX-ZXXMMSQZSA-N
Tournefolin B	P	C13H12O5	248.06847	249.0761056	1.353029625	[M+H]+	1.443	0.713765469	2	C18	Benzenoids	Phenols		Methoxyphenols		-	-	-	-	-	-	COC1=C(C=C(C=C1)O)C2=CC(=CO2)C(=O)OC	UPFAUWUMOVGSRQ-UHFFFAOYSA-N
D-(-)-Quinic acid	P	C7H12O6	192.06339	193.0709821	1.520807604	[M+H]+	1.44	0.651640431	2	C18	Organic oxygen compounds	Organooxygen compounds		Alcohols and polyols		77-95-2	HMDB0003072	C00296	map00400	-	-	C1C(C(C(CC1(C(=O)O)O)O)O)O	AAWZDTNXLSGCEK-LNVDRNJUSA-N
N-Acetyl-L-glutamate 5-semialdehyde	P	C7H11NO4	173.06881	174.0763053	1.128167588	[M+H]+	2.374	0.613321966	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0006488	C01250	map00220;map01110;map01100;map01210;map01230;map01130	-	-	CC(=O)NC(CCC=O)C(=O)O	BCPSFKBPHHBDAI-LURJTMIESA-N
MTHPA	P	C9H10O3	166.063	167.0704342	0.80793037	[M+H]+	0.046	0.857393636	2	C18	Organoheterocyclic compounds	Isobenzofurans		-		-	HMDB0254937	-	-	-	-	CC12CC=CCC1C(=O)OC2=O	SOOZEQGBHHIHEF-UHFFFAOYSA-N
Kadsuphilol G	P	C27H30O10	514.1839	515.1907671	0.841928565	[M+H]+	5.5	0.58557811	2	C18	Phenylpropanoids and polyketides	Tannins		Hydrolyzable tannins		-	-	-	-	-	-	CC=C(C)C(=O)OC1C(C(C2C3=CC4=C(C5=C3C6(C1(O2)CC(=C(C6=O)OC)OC)CO5)OCO4)C)(C)O	JSEZTYHWFIKPLJ-JTHYUQNWSA-N
Rhodamine B	P	C28H31ClN2O3	478.20232	479.2102183	1.251132439	[M+H]+	5.584	0.501159953	2	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		81-88-9	HMDB0031786	-	-	-	-	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]	PYWVYCXTNDRMGF-UHFFFAOYSA-N
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane	P	C27H48O3	420.36035	421.3669084	1.764142296	[M+H]+	10.387	0.517171299	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Cholestane steroids		-	HMDB0001457	C05454	map00120;map01100	LMST04030035	-	CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	RIVQQZVHIVNQFH-XJZYBRFWSA-N
(+)-Ixerin H	P	C21H32O8	412.20972	413.2167369	0.686715253	[M+H]+	5.624	0.573490264	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC1C2CCC(=CCCC(=CC2OC1=O)COC3C(C(C(C(O3)CO)O)O)O)C	AXHWCLOONAGWJC-FKHDJIALSA-N
Pamapimod	P	C19H20F2N4O4	406.14526	407.1526655	0.259841087	[M+H]+	4.93	0.573271109	2	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		-	HMDB0256101	-	-	-	-	CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC(CCO)CCO	JYYLVUFNAHSSFE-UHFFFAOYSA-N
Ergosta-4,6,8(14),22-tetraen-3-one	P	C28H40O	392.30791	393.3157287	1.32226222	[M+H]+	10.181	0.563107981	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Ergostane steroids		-	HMDB0244842	-	-	-	-	CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C	OIMXTYUHMBQQJM-HSVWHVBGSA-N
Asn Gln Gln	P	C14H24N6O7	388.17065	389.1788111	2.218442533	[M+H]+	5.562	0.643094845	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C(CC(=O)N)C(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC(=O)N)N	PQAIOUVVZCOLJK-FXQIFTODSA-N
2-Aminooctanoic acid	P	C8H17NO2	159.12593	160.1333224	0.580908379	[M+H]+	4.624	0.671179355	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0000991	-	-	LMFA01100056	-	CCCCCCC(C(=O)O)N	AKVBCGQVQXPRLD-UHFFFAOYSA-N
L-Alanyl-L-proline	P	C8H14N2O3	186.10044	187.1080058	1.428110202	[M+H]+	2.23	0.516938167	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028695	-	-	-	-	CC(C(=O)N1CCCC1C(=O)O)N	WPWUFUBLGADILS-WDSKDSINSA-N
Rumphellolide C	P	C14H22O3	238.15689	239.164129	0.255988235	[M+H]+	5.793	0.717457721	2	C18	Organic oxygen compounds	Organooxygen compounds		Alcohols and polyols		-	-	-	-	-	-	CC1(CC2C1CC3C(O3)(C(CCC2=O)O)C)C	IALDDFDKLPTASH-JMEFFGAQSA-N
Xestodecalactone C	P	C14H16O6	280.09469	281.102139	0.531897649	[M+H]+	5.428	0.612069371	2	C18	Organoheterocyclic compounds	Oxocins		-		-	-	-	-	-	-	CC1CC(CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)O	OESLECARYLNMSC-CBAPKCEASA-N
Isotrinervidiol	P	C20H32O2	304.24023	305.2476105	0.264546954	[M+H]+	5.954	0.837836846	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	LMPR0104400003	-	CC1CCC=C(C2CCC3(C2C(=C(CC1)C(C3O)O)C)C)C	FXMHPHRSFCOEHI-ZLBDFBLOSA-N
Chaenorrhinoside	P	C15H18O9	342.09509	343.1028152	1.242834666	[M+H]+	5.235	0.738010374	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	C=C1C(C(C2=C1C(=O)OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O	LDXOVBQGKFTZBZ-HQOSZKHYSA-N
13,14-dihydro Prostaglandin F1alpha	P	C20H38O5	358.27193	359.2794993	0.751676583	[M+H]+	5.902	0.55468801	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Eicosanoids		20592-20-5	-	-	-	-	-	CCCCCC(CCC1C(CC(C1CCCCCCC(=O)O)O)O)O	WMHAOJIJVNDMKA-BRIYLRKRSA-N
His Lys Leu	P	C18H32N6O4	396.2485	397.2560437	0.615090293	[M+H]+	5.927	0.559928048	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CN=CN1)N	UXSATKFPUVZVDK-KKUMJFAQSA-N
Sundiversifolide	P	C14H22O3	238.15689	239.1644168	0.95240325	[M+H]+	5.422	0.771637578	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	LMPR0103390002	-	CC1CC2C(CC=C1CCCO)C(C(=O)O2)C	OXNJNKIMPIRBQC-YRRQLQLVSA-N
His Asn Thr	P	C14H22N6O6	370.16008	371.168106	1.96139125	[M+H]+	5.254	0.511640724	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC1=CN=CN1)N)O	DFHVLUKTTVTCKY-PBCZWWQYSA-N
5-(Heptadec-12-enyl)resorcinol	P	C23H38O2	346.28718	347.2943541	0.363664355	[M+H]+	10.437	0.529742725	2	C18	Benzenoids	Phenols		Benzenediols		-	HMDB0038527	C10802	-	LMPK15030026	-	CCCCC=CCCCCCCCCCCCC1=CC(=CC(=C1)O)O	KDUIMXINOLVPCT-WAYWQWQTSA-N
Syringaldehyde	P	C9H10O4	182.05791	183.06544	1.263545555	[M+H]+	0.05	0.790535094	2	C18	Benzenoids	Phenols		Methoxyphenols		134-96-3	HMDB0258653	-	-	-	-	COC1=CC(=CC(=C1O)OC)C=O	KCDXJAYRVLXPFO-UHFFFAOYSA-N
SALSOLINE	P	C11H15NO2	193.11028	194.1181037	2.712000449	[M+H]+	5.805	0.800745547	2	C18	Organoheterocyclic compounds	Tetrahydroisoquinolines		-		89-31-6	HMDB0012469	C09640	-	-	-	CC1C2=CC(=C(C=C2CCN1)O)OC	YTPRLBGPGZHUPD-UHFFFAOYSA-N
Stachyline D	P	C13H18O4	238.12051	239.1275745	0.988826603	[M+H]+	5.5	0.840784823	2	C18	Benzenoids	Phenol ethers		-		-	-	-	-	-	-	CC(C)C(COC1=CC=C(C=C1)CC(=O)O)O	AZNLHCRHYZQMCK-GFCCVEGCSA-N
Dehypoxanthine futalosine	P	C14H16O7	296.08961	297.0969356	0.086586405	[M+H]+	4.822	0.580992747	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	C17010	map00130;map01110	-	-	C1=CC(=CC(=C1)C(=O)O)C(=O)CCC2C(C(C(O2)O)O)O	XWPBBHHZDYSYMS-ZXRVKKJVSA-N
2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile	P	C20H13ClN2	316.07673	317.084368	1.069386225	[M+H]+	4.985	0.612824976	2	C18	Phenylpropanoids and polyketides	Stilbenes		-		-	-	C14893	-	-	-	C1=CC=C(C=C1)C(=C(C#N)C2=CC=C(C=C2)Cl)C3=CC=CC=N3	DTMPHIBDOAJNRF-ZZEZOPTASA-N
Bengamide E	P	C17H30N2O6	358.21039	359.2168723	2.282619895	[M+H]+	6.927	0.628182284	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)C=CC(C(C(C(C(=O)NC1CCCCNC1=O)OC)O)O)O	QBOZJYBWSKZELU-XMBAGFDESA-N
Asp Arg Tyr	P	C19H28N6O7	452.20195	453.2100673	1.807285619	[M+H]+	5.73	0.604563744	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N)O	ILJQISGMGXRZQQ-IHRRRGAJSA-N
2-Methyleneglutarate	P	C6H8O4	144.04226	145.049543	0.117891069	[M+H]+	1.421	0.573057015	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	HMDB0000858	C02930	map01120;map00760	LMFA01020394	-	C=C(CCC(=O)O)C(=O)O	CWNNYYIZGGDCHS-UHFFFAOYSA-N
trans-Cinnamate	P	C9H8O2	148.05243	149.0598494	0.806557204	[M+H]+	5.002	0.58584121	2	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Cinnamic acids		-	HMDB0000930	C00423	map00940;map01120;map01100;map00130;map01110;map01060;map00360;map01220;map01070	-	-	C1=CC=C(C=C1)C=CC(=O)O	WBYWAXJHAXSJNI-VOTSOKGWSA-N
4,4'-Dihydroxybenzophenone	P	C13H10O3	214.063	215.0706471	1.621521491	[M+H]+	5.415	0.678942548	2	C18	Benzenoids	Benzene and substituted derivatives		Benzophenones		611-99-4	-	C14220	map00363;map01120	-	-	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)O)O	RXNYJUSEXLAVNQ-UHFFFAOYSA-N
Juncutol	P	C18H18O2	266.13068	267.1384471	1.755008776	[M+H]+	5.415	0.618506519	2	C18	Benzenoids	Phenanthrenes and derivatives		-		-	-	-	-	-	-	CC1C2=CC(=C(C3=C2C4=C(CC3)C(=C(C=C14)O)C)C)O	WMFIUAIMRLTGGU-UHFFFAOYSA-N
5-Acetoxyisogoniothalamin oxide	P	C15H14O5	274.08413	275.091549	0.434151977	[M+H]+	5.739	0.61202401	2	C18	Organoheterocyclic compounds	Pyrans		Pyranones and derivatives		-	-	-	-	-	-	CC(=O)OC1C=CC(=O)OC1C2C(O2)C3=CC=CC=C3	AHZVYVPVHRHEHF-MYPMTAMASA-N
8-methyltetraphene-1,5,6,11,12-pentol	P	C19H14O5	322.08413	323.0911942	0.731960954	[M+H]+	5.618	0.573965533	2	C18	Benzenoids	Phenanthrenes and derivatives		Phenanthrols		-	-	-	-	-	-	CC1=CC2=CC(=C3C(=C2C(=C1)O)C(=C4C=CC=C(C4=C3O)O)O)O	QJAAWKOYOVZDJF-UHFFFAOYSA-N
Confluentin	P	C22H30O2	326.22458	327.2316863	0.59372996	[M+H]+	7.526	0.803981399	2	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		-	-	-	-	-	-	CC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)CCC=C(C)C)O	WQOSNKWCIQZRGH-IHSQGBLNSA-N
Bussealin E	P	C18H18O6	330.11034	331.1178611	0.669918189	[M+H]+	5.637	0.686814783	2	C18	Organoheterocyclic compounds	Benzofurans		Dibenzofurans		-	-	-	-	-	-	COC1=C(C=C2CCCC3=C4C2=C1OC4=C(C(=C3O)OC)OC)O	FMAUKBYYDCNROF-UHFFFAOYSA-N
Dulciol D	P	C20H16O5	336.09978	337.107085	0.015019754	[M+H]+	5.65	0.663842444	2	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	HMDB0029791	-	-	-	-	CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C3)C=CO4)O	XYTVIOHQRFERMN-UHFFFAOYSA-N
Indicanine C	P	C21H18O5	350.11543	351.1221208	1.739967513	[M+H]+	5.654	0.628449857	2	C18	Phenylpropanoids and polyketides	Isoflavonoids		Isoflavans		-	-	-	-	-	-	CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC=C(C=C4)O)C	GIVRDLOWBBXCNM-UHFFFAOYSA-N
His Thr Gln	P	C15H24N6O6	384.17573	385.1838972	2.257387597	[M+H]+	5.54	0.513212964	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC1=CN=CN1)N)O	PFOUFRJYHWZJKW-NKIYYHGXSA-N
N-(2-phenylethyl)-Indomethacin amide	P	C27H25ClN2O3	460.15537	461.1632345	1.226651274	[M+H]+	5.552	0.585318176	2	C18	Organoheterocyclic compounds	Indoles and derivatives		Benzoylindoles		-	-	-	-	-	-	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NCCC4=CC=CC=C4	VYDBTNADENXYSN-UHFFFAOYSA-N
DMPO	P	C6H11NO	113.08406	114.0916056	2.171578841	[M+H]+	9.877	0.562094791	2	C18	Organoheterocyclic compounds	Pyrrolines		-		3317-61-1	HMDB0246162	-	-	-	-	CC1(CCC=[N+]1[O-])C	VCUVETGKTILCLC-UHFFFAOYSA-N
Anthranil	P	C7H5NO	119.03711	120.0446217	1.778037471	[M+H]+	5.143	0.616733859	2	C18	Benzenoids	-		-		271-58-9	-	-	-	-	-	C1=CC2=CON=C2C=C1	FZKCAHQKNJXICB-UHFFFAOYSA-N
Cumene	P	C9H12	120.0939	121.1013554	1.293623331	[M+H]+	9.877	0.611424924	2	C18	Benzenoids	Benzene and substituted derivatives		Cumenes		98-82-8	HMDB0034029	C14396	-	-	-	CC(C)C1=CC=CC=C1	RWGFKTVRMDUZSP-UHFFFAOYSA-N
N,N-Dimethylaniline	P	C8H11N	121.08915	122.0966477	1.632336506	[M+H]+	4.94	0.572093027	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		121-69-7	HMDB0001020	C02846	-	-	-	CN(C)C1=CC=CC=C1	JLTDJTHDQAWBAV-UHFFFAOYSA-N
Musacin D	P	C8H10O3	154.063	155.0705093	1.358247275	[M+H]+	5.534	0.552155982	2	C18	Organoheterocyclic compounds	Dihydrofurans		Furanones		-	-	-	-	-	-	CC=CC(C1C=CC(=O)O1)O	SMKPKIFBQCUYGS-PUIDQBPRSA-N
4-Hydroxy-3,5,5-trimethylcyclohex-2-enone	P	C9H14O2	154.09938	155.1066666	0.087070032	[M+H]+	6.203	0.609673938	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CC1=CC(=O)CC(C1O)(C)C	RLDREDRZMOWDOA-UHFFFAOYSA-N
delta-Guanidinovaleric acid	P	C6H13N3O2	159.10078	160.1082037	0.77745529	[M+H]+	4.588	0.623673526	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	HMDB0250978	C13688	-	-	-	C(CCN=C(N)N)CC(=O)O	UKUBCVAQGIZRHL-UHFFFAOYSA-N
Decahydro-2-naphthoic acid	P	C11H18O2	182.13068	183.1381027	0.673904979	[M+H]+	6.576	0.783091502	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acids		-	-	C14113	map00626;map01120	-	-	C1CCC2CC(CCC2C1)C(=O)O	MYVFQFVSXKPBEM-UHFFFAOYSA-N
Bullatenone	P	C12H12O2	188.08373	189.0914802	2.393474141	[M+H]+	5.659	0.870782227	2	C18	Organoheterocyclic compounds	Dihydrofurans		Furanones		-	-	-	-	-	-	CC1(C(=O)C=C(O1)C2=CC=CC=C2)C	LTRTYBNTZIFLOT-UHFFFAOYSA-N
GEIR-1	P	C10H12O5	212.06847	213.0750648	3.325534211	[M+H]+	1.251	0.763930816	2	C18	Organoheterocyclic compounds	Furopyrans		-		-	-	-	-	-	-	CC1C2C3C4C1(COC(C4C(=O)O3)O2)O	UCYJAMRRXNXQJP-GEXBLYTOSA-N
(E,E)-2,9,9-Trimethyl-6-methylene-2,7-cycloundecadien-1-one	P	C15H22O	218.16706	219.1745322	0.789163162	[M+H]+	7.899	0.536719966	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC1=CCCC(=C)C=CC(CCC1=O)(C)C	STWOXFRHRGEHEV-YJDDGFGUSA-N
Hyacinthacine C1	P	C9H17NO5	219.11067	220.1180431	0.333636568	[M+H]+	1.922	0.575964201	2	C18	Organoheterocyclic compounds	Pyrrolizidines		-		-	-	-	-	-	-	CC1C(C(C2N1C(C(C2O)O)CO)O)O	TXKSAMJHOAHOGY-DHLNZZEGSA-N
(plusmn)Fenfluramine	P	C12H16F3N	231.12348	232.1308599	0.345643805	[M+H]+	6.495	0.540273592	2	C18	Benzenoids	Benzene and substituted derivatives		Phenethylamines		458-24-2	-	C06996	-	-	-	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	DBGIVFWFUFKIQN-UHFFFAOYSA-N
(+)-Isoaminobisabolenol a	P	C15H27NO	237.20926	238.2164844	0.318534959	[M+H]+	9.354	0.939650515	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC1=CCC(CC1)C(C)(CCC(C(=C)C)O)N	TXILJXXOQXLMOA-KKUMJFAQSA-N
Estrane	P	C18H30	246.23475	247.2420363	0.055592462	[M+H]+	9.877	0.936180002	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Estrane steroids		-	HMDB0251974	C19641	-	-	-	CC12CCCC1C3CCC4CCCCC4C3CC2	GRXPVLPQNMUNNX-MHJRRCNVSA-N
Linamarin	P	C10H17NO6	247.10559	248.1130423	0.616214955	[M+H]+	1.389	0.935347779	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		554-35-8	HMDB0033699	C01594	map00460;map01110	-	-	CC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O	QLTCHMYAEJEXBT-ZEBDFXRSSA-N
Civetol	P	C17H32O	252.24532	253.2527943	0.69101935	[M+H]+	8.443	0.562495821	2	C18	Organic oxygen compounds	Organooxygen compounds		Alcohols and polyols		-	-	C17815	-	-	-	C1CCCC=CCCCCCCCC(CCC1)O	QNDMQRZWUGHGHY-UPHRSURJSA-N
Palmitic amide	P	C16H33NO	255.25621	256.263415	0.372007102	[M+H]+	6.643	0.745735293	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		629-54-9	HMDB0012273	-	-	LMFA08010009	-	CCCCCCCCCCCCCCCC(=O)N	HSEMFIZWXHQJAE-UHFFFAOYSA-N
O-methylmalonylcarnitine	P	C11H19NO6	261.12124	262.1287587	0.837416462	[M+H]+	2.002	0.854552786	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0240781	-	-	LMFA07070094	-	CC(C(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C	XROYFEWIXXCPAW-UHFFFAOYSA-N
Capsi-amide	P	C17H35NO	269.27186	270.2791664	0.023882603	[M+H]+	10.095	0.76617494	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acid derivatives		-	HMDB0040940	C17515	-	-	-	CC(C)CCCCCCCCCCCCNC(=O)C	AMLDBWWQKYLAHJ-UHFFFAOYSA-N
Estradiol-17alpha	P	C18H24O2	272.17763	273.1848045	0.460976216	[M+H]+	6.397	0.755896286	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Estrane steroids		-	HMDB0000429	C02537	map00140	LMST02010029	-	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	VOXZDWNPVJITMN-SFFUCWETSA-N
Lanyuamide III	P	C18H29NO	275.22491	276.2321572	0.191900137	[M+H]+	7.328	0.770364775	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		-	-	-	-	LMFA08020417	-	CCC=CCC=CCCC=CC=CC(=O)NCC(C)C	YFRGJIVWBMOBIT-NPNWTSAVSA-N
Obscuraminol A	P	C18H31NO	277.24056	278.2475921	0.966471637	[M+H]+	8.877	0.932735312	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	-	-	-	LMSP01080035	-	CCC=CCC=CCC=CCC=CCCC(C(C)N)O	YNNQTVPKSXTDCK-SABUVIKOSA-N
Triphenylphosphine oxid	P	C18H15OP	278.08605	279.0932267	0.443250346	[M+H]+	6.398	0.877470034	2	C18	Benzenoids	Benzene and substituted derivatives		Phenylphosphines and derivatives		-	-	-	-	-	-	C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3	FIQMHBFVRAXMOP-UHFFFAOYSA-N
Codonopsinol	P	C14H21NO5	283.14197	284.1493794	0.386276524	[M+H]+	5.012	0.555381596	2	C18	Organoheterocyclic compounds	Pyrrolidines		Phenylpyrrolidines		-	-	-	-	-	-	CN1C(C(C(C1C2=CC(=C(C=C2)OC)OC)O)O)CO	VGEPCNNJGKDQTM-ICGCDAGXSA-N
Arg Leu	P	C12H25N5O3	287.19574	288.2031921	0.529689302	[M+H]+	4.623	0.583816749	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N	WYBVBIHNJWOLCJ-IUCAKERBSA-N
Salinipyrone B	P	C17H24O4	292.16746	293.1739672	2.713588919	[M+H]+	6.837	0.789779037	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		-	-	-	-	-	-	CCC(C(C)C=C(C)C=CC1=C(C(=C(C(=O)O1)C)O)C)O	ZAMAVOUZTQYUMR-IPBYJVNYSA-N
N-Acetylmuramate	P	C11H19NO8	293.11107	294.118429	0.201409926	[M+H]+	2.02	0.673410769	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0060493	C02713	map02060;map01100;map00520	-	-	CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C	MNLRQHMNZILYPY-MKFCKLDKSA-N
Pseudodistomin D	P	C18H34N2O	294.26711	295.2747263	1.07470907	[M+H]+	5.63	0.617923214	2	C18	Alkaloids and derivatives	-		-		-	-	-	-	-	-	CCCCC=CC=CCCCCCC1CC(C(CN1)N)O	ACYWLYLTIGBFNS-IEFRCZKSSA-N
Palmitoyl N-Isopropylamide	P	C19H39NO	297.30316	298.3103652	0.318931551	[M+H]+	11.206	0.749442606	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		189939-61-5	-	-	-	-	-	CCCCCCCCCCCCCCCC(=O)NC(C)C	TZYVUGCYYQOTQR-UHFFFAOYSA-N
Eicosapentaenoic acid	P	C20H30O2	302.22458	303.2319297	0.164506249	[M+H]+	5.994	0.832625568	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		10417-94-4	HMDB0001999	C06428	map01040	LMFA01030759	-	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O	JAZBEHYOTPTENJ-JLNKQSITSA-N
Sporovexin C	P	C15H19NO6	309.12124	310.1286103	0.227295789	[M+H]+	5.019	0.806102301	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(CCOC1=CC=C(C=C1)C(=O)NCCC(=O)O)C(=O)O	AQYVBRADYQRCEE-UHFFFAOYSA-N
Hexadecanoylpyrrolidine	P	C20H39NO	309.30316	310.3101176	1.106971193	[M+H]+	10.727	0.897456626	2	C18	Organoheterocyclic compounds	Pyrrolidines		N-acylpyrrolidines		-	HMDB0032740	-	-	-	-	CCCCCCCCCCCCCCCC(=O)N1CCCC1	ULDNZNZTSYZQKK-UHFFFAOYSA-N
Neoamphimedine	P	C19H11N3O2	313.08513	314.0919134	1.649906695	[M+H]+	3.214	0.510928732	2	C18	Organoheterocyclic compounds	Quinolines and derivatives		Benzoquinolines		-	-	-	-	-	-	CN1C=CC2=C(C1=O)C(=O)C3=NC=CC4=C3C2=NC5=CC=CC=C45	HHTUKGISODJJKH-UHFFFAOYSA-N
3beta-Fluoro-5beta-pregnan-20-one	P	C21H33FO	320.25154	321.2592246	1.200938016	[M+H]+	7.556	0.502783677	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Pregnane steroids		-	-	C14981	-	-	-	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)F)C)C	QJXBAUPOZIECOH-GRWISUQFSA-N
Salbostatin	P	C13H23NO8	321.14237	322.1497962	0.393028369	[M+H]+	5.142	0.505690094	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C17698	map00525;map01130	-	-	C1C(C(C(C(O1)CO)O)O)NC2C=C(C(C(C2O)O)O)CO	OCTNNXHKAOLDJL-BMGYQPLYSA-N
[8]-Gingerol	P	C19H30O4	322.21441	323.2207214	3.068282961	[M+H]+	6.687	0.754059357	2	C18	Benzenoids	Phenols		Methoxyphenols		-	-	C17495	-	LMPK15020008	-	CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O	BCIWKKMTBRYQJU-INIZCTEOSA-N
6-cis-Docosenamide	P	C22H43NO	337.33446	338.3414813	0.826044911	[M+H]+	11.567	0.921866764	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		-	-	-	-	-	44584605	CCCCCCCCCCCCCCCC=CCCCCC(=O)N	COUPDYRANTUKKV-MSUUIHNZSA-N
Betaenone E	P	C20H34O4	338.24571	339.253426	1.229959759	[M+H]+	5.619	0.636059599	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CCC(C)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)C	BXYJNGPPYVDNSK-GBLNRLCBSA-N
Cornigerone	P	C19H16O6	340.09469	341.1010863	2.657065572	[M+H]+	5.443	0.758364105	2	C18	Organoheterocyclic compounds	Benzodioxoles		-		-	-	-	-	-	-	COC1=CC=C2C(=CC1=O)C(=O)CCC3=CC4=C(C(=C32)OC)OCO4	QJLUHEJHRCZCRO-UHFFFAOYSA-N
3-Trehalosamine	P	C12H23NO10	341.1322	342.1394847	0.044963568	[M+H]+	1.419	0.667690088	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)N)O)O	OHNBYBTUSOVUMK-PNKJYEMWSA-N
porphyrin-5,15-diol	P	C20H14N4O2	342.11168	343.1190597	0.233073235	[M+H]+	5.866	0.529818107	2	C18	Organoheterocyclic compounds	Tetrapyrroles and derivatives		Porphyrins		-	-	-	-	-	-	C1=CC2=C(C3=CC=C(N3)C=C4C=CC(=N4)C(=O)C5=CC=C(N5)C=C1N2)O	OAEPRCNDTVLYEZ-UHFFFAOYSA-N
Himbacine	P	C22H35NO2	345.26678	346.273468	1.772597008	[M+H]+	6.844	0.561091051	2	C18	Organoheterocyclic compounds	Naphthofurans		-		-	HMDB0253171	C10598	-	-	-	CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C	FMPNFDSPHNUFOS-LPJDIUFZSA-N
Erythrophloin D	P	C24H34O2	354.25588	355.2631759	0.011649142	[M+H]+	7.262	0.763529505	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acids		-	-	-	-	-	-	CC=CCCCCCCCC1C2CC3C=CC(C4C3C2C1C=C4)C(=O)O	KFLDXHQJVVNZHY-CNTPUZDVSA-N
1-beta-D-glucopyranosyl-L-tryptophan	P	C17H22N2O7	366.1427	367.1500506	0.138260689	[M+H]+	5.189	0.723805475	2	C18	Nucleosides, nucleotides, and analogues	Nucleoside and nucleotide analogues		1-pyranosylindoles		-	-	-	-	-	-	C1=CC=C2C(=C1)C(=CN2C3C(C(C(C(O3)CO)O)O)O)CC(C(=O)O)N	ZHBHZDMTVVJASV-JOSVURMMSA-N
Louisfieserone B	P	C22H24O5	368.16237	369.1695024	0.455225758	[M+H]+	6.417	0.614442732	2	C18	Organoheterocyclic compounds	Oxepanes		-		-	-	-	-	LMPK12140698	-	CC1(C2COC3(C2(C4=C(C1(C3=O)C)OC(CC4=O)C5=CC=CC=C5)O)C)C	NZANVYUIDHOMEY-IAVLKJBYSA-N
Mycaleoxime	P	C22H34N2O3	374.25694	375.2636136	1.673675735	[M+H]+	6.304	0.585796692	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	C1=C(NC(=C1)C(=O)CCCC=CCCCCCCCCCCC=NO)C=O	WLASJVZSTAYOLT-MPYBJKCJSA-N
MEDIORESINOL	P	C21H24O7	388.1522	389.1591781	0.829435966	[M+H]+	5.613	0.620279434	2	C18	Lignans, neolignans and related compounds	Furanoid lignans		-		-	HMDB0254405	-	-	-	-	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	VJOBNGRIBLNUKN-BMHXQBNDSA-N
Arg Phe Ala	P	C18H28N6O4	392.2172	393.2247004	0.510885703	[M+H]+	6.142	0.54448247	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)N	CZUHPNLXLWMYMG-UBHSHLNASA-N
Lucidamine A	P	C23H23NO5	393.15762	394.1643691	1.401181099	[M+H]+	5.229	0.795997871	2	C18	Alkaloids and derivatives	Benzophenanthridine alkaloids		Dihydrobenzophenanthridine alkaloids		-	-	-	-	-	-	CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC(=C(C=C4C=C3)O)O	OZFFCUIRRDOAHH-KRWDZBQOSA-N
Comazaphilone F	P	C22H26O8	418.16277	419.1705331	1.107418181	[M+H]+	5.537	0.812127727	2	C18	Organoheterocyclic compounds	Azaphilones		-		-	-	-	-	-	-	CCCC1=CC2=C(CO1)C(=O)C(C(C2)OC(=O)C3=C(C(=C(C=C3C)O)O)OC)(C)O	YEZGTQVFNLLEEE-OPAMFIHVSA-N
Vindoline	P	C25H32N2O6	456.22604	457.2324432	1.965660119	[M+H]+	9.425	0.858925217	2	C18	Alkaloids and derivatives	Plumeran-type alkaloids		-		2182-14-1	HMDB0259814	C01626	map01063;map00901	-	-	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	CXBGOBGJHGGWIE-ACSXSLCXSA-N
Striatin C	P	C26H38O8	478.25667	479.2631893	1.632314198	[M+H]+	5.755	0.513366124	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CC(C)C1=C2C3C(C=C4C5C(C3(CCC2(CC1)C)C)OC6C5(C(C(CO6)O)(OC4OC)O)O)O	BFGPGDSRRTWFPZ-IMCWKIMJSA-N
Lyso-PAF C-16	P	C24H52NO6P	481.35323	482.3595926	1.947488089	[M+H]+	10.337	0.807915278	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		52691-62-0	-	-	-	-	-	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	VLBPIWYTPAXCFJ-UHFFFAOYSA-N
Roehybridine	P	C31H39N3O5	533.28897	534.2955632	1.325286409	[M+H]+	9.615	0.594459887	2	C18	Alkaloids and derivatives	Harmala alkaloids		-		-	-	-	-	-	-	CN1CCC2=CC(=C(C3=C2C1CC34CCC5(C(C4)OC)C6=C(CCN5)C7=CC(=C(C=C7N6)OC)OC)O)OC	ZEQJFLRBPFWVDX-LIDVWUJLSA-N
Dysinosin D	P	C25H42N6O7	538.3115	539.3182142	1.088164847	[M+H]+	9.041	0.820303559	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)C(C(=O)N1C2CC(C(CC2CC1C(=O)NCCC3=CCN(C3)C(=N)N)O)O)NC(=O)C(CO)OC	SVXQGBWHWPVWRI-LCERPBOYSA-N
Butenoyl PAF	P	C28H56NO7P	549.37944	550.3870506	0.565362519	[M+H]+	10.783	0.838294173	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	-	-	-	-	-	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=CC	SRZBVCCSIMMDOV-QPSGOUHRSA-N
DHP-mOx-NS-DHB	P	C24H30N4O7	486.21145	487.218561	0.388761124	[M+H]+	5.38	0.54274592	2	C18	Benzenoids	Phenols		Benzenediols		-	-	-	-	-	-	CC1C(N=C(O1)C2=CC(=C(C=C2)O)O)C(=O)NCCCNCCCNC(=O)C3=C(C(=CC=C3)O)O	FNJFOXJURHYRMA-QMRFKDRMSA-N
Ser Tyr Arg	P	C18H28N6O6	424.20703	425.2141352	0.459197503	[M+H]+	7.971	0.55806725	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)N)O	FGBLCMLXHRPVOF-IHRRRGAJSA-N
Dercitamide	P	C21H18N4OS	374.12013	375.1265352	2.39161638	[M+H]+	5.512	0.650095057	2	C18	Organoheterocyclic compounds	Quinolines and derivatives		Benzoquinolines		-	-	-	-	-	-	CCC(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SC=N4)C5=CC=CC=C5N2	OHRPKUDJMIHDKF-UHFFFAOYSA-N
5alpha,17alpha-Pregn-2-en-20-yn-17-ol acetate	P	C23H32O2	340.24023	341.2473067	0.656352772	[M+H]+	7.522	0.553097707	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroid esters		-	-	C15186	-	-	-	CC(=O)OC1(CCC2C1(CCC3C2CCC4C3(CC=CC4)C)C)C#C	SQRBBVVZRKZEPF-OWNQEUAMSA-N
His Gln Gly	P	C13H20N6O5	340.14952	341.1574431	1.831745672	[M+H]+	5.631	0.715222191	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=C(NC=N1)CC(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)O)N	HVCRQRQPIIRNLY-IUCAKERBSA-N
Nicotine glucuronide	P	C16H22N2O6	338.14779	339.1550739	0.047470454	[M+H]+	5.137	0.52484813	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0001272	-	-	-	-	CN1CCCC1C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)[O-])O)O)O	SAWAIULJDYFLPD-SOAFEQHCSA-N
Antibiotic WS 5995B	P	C19H14O6	338.07904	339.0862233	0.345203903	[M+H]+	5.624	0.583859977	2	C18	Benzenoids	Naphthalenes		Phenylnaphthalenes		-	-	-	-	-	-	CC1=CC(=C(C(=C1)OC)C2=CC(=O)C3=C(C2=O)C=CC=C3O)C(=O)O	SFCJKMQKLHNLCX-UHFFFAOYSA-N
His Asn Gly	P	C12H18N6O5	326.13387	327.1416375	1.433494727	[M+H]+	5.324	0.56522912	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=C(NC=N1)CC(C(=O)NC(CC(=O)N)C(=O)NCC(=O)O)N	NOQPTNXSGNPJNS-YUMQZZPRSA-N
2'-Deoxymugineic acid	P	C12H20N2O7	304.12705	305.13437	0.065683497	[M+H]+	1.421	0.645685341	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0033909	C15485	-	-	-	C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)O	CUZKLRTTYZOCSD-CIUDSAMLSA-N
7beta-Hydroxycatuabine I	P	C14H20N2O4	280.14231	281.1496556	0.16270623	[M+H]+	5.128	0.665645241	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CN1C=CC=C1C(=O)OC2CC3C(C(C(C2)N3C)O)O	MVCDWVMMIFQPIY-ONGWQAFYSA-N
Cernuine	P	C16H26N2O	262.20451	263.2121162	1.167873028	[M+H]+	5.473	0.561461234	2	C18	Organoheterocyclic compounds	Quinolizidines		-		-	HMDB0034150	C09860	-	-	-	CC1CC2CCCC3N2C(C1)CC4N3C(=O)CCC4	IWSJXTCXZSUCNS-LXFSFDBISA-N
Codlemone	P	C12H22O	182.16706	183.1745553	1.072001228	[M+H]+	6.573	0.714873298	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		-	-	-	-	LMFA05000046	-	CC=CC=CCCCCCCCO	CSWBSLXBXRFNST-MQQKCMAXSA-N
Hyacinthacine A2	P	C8H15NO3	173.10519	174.1127562	1.537521347	[M+H]+	2.18	0.653707915	2	C18	Organoheterocyclic compounds	Pyrrolizidines		-		-	-	-	-	-	-	C1CC2C(C(C(N2C1)CO)O)O	STFSMGASTIYWRS-WCTZXXKLSA-N
7-Acetoxy-5,6-dimethoxycoumarin	P	C13H12O6	264.06339	265.0697513	3.554931003	[M+H]+	5.857	0.548460189	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		-		-	-	-	-	-	-	CC(=O)OC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC	PVVAFOKSQCDACV-UHFFFAOYSA-N
Pandangolide 1	P	C12H20O5	244.13108	245.1385913	0.865315805	[M+H]+	5.702	0.734247062	2	C18	Phenylpropanoids and polyketides	Macrolides and analogues		-		-	-	-	-	-	-	CC1CCCCCC(C(=O)C(CC(=O)O1)O)O	LSLSZASQWJAEHT-LPEHRKFASA-N
Clavatoic acid	P	C10H10O5	210.05282	211.0600645	0.264001921	[M+H]+	1.418	0.625133644	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CC1=CC(=C(C(=C1O)C(=O)O)O)C(=O)C	NIVOTSZWKATDPU-UHFFFAOYSA-N
(1S,2R)-O-Methylnyasicoside	P	C24H28O11	492.16317	493.1702017	0.545192108	[M+H]+	5.468	0.545532796	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acyl glycosides		-	-	-	-	-	-	COC(C1=CC(=C(C=C1)O)O)C(CC#CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O	PFEGVXNNPUKZKH-GCNVISTFSA-N
Croomine	P	C18H27NO4	321.19401	322.2008887	1.311626474	[M+H]+	7.185	0.540763632	2	C18	Alkaloids and derivatives	Stemona alkaloids		Tuberostemospironine-type alkaloids		-	-	-	-	-	-	CC1CC(OC1=O)C2CCC3N2CCCCC34CC(C(=O)O4)C	FOGTVYCUHQOMDW-QANXDEHQSA-N
6-Methoxy-7,8-methylenedioxycoumarin	P	C11H8O5	220.03717	221.0445948	0.5673155	[M+H]+	5.59	0.641161902	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		-		-	HMDB0030789	-	-	-	-	COC1=C2C(=C3C(=C1)C=CC(=O)O3)OCO2	GHIKZCCKJTXOGO-UHFFFAOYSA-N
4-(Diethylamino)benzaldehyde	P	C11H15NO	177.11536	178.1227717	0.630716647	[M+H]+	4.826	0.606306171	2	C18	Benzenoids	Benzene and substituted derivatives		Benzoyl derivatives		-	HMDB0246302	-	-	-	-	CCN(CC)C1=CC=C(C=C1)C=O	MNFZZNNFORDXSV-UHFFFAOYSA-N
Norharman	P	C11H8N2	168.06875	169.0764262	2.238140368	[M+H]+	0.571	0.720969373	2	C18	Organoheterocyclic compounds	Indoles and derivatives		Pyridoindoles		-	HMDB0012897	C20157	-	-	-	C1=CC=C2C(=C1)C3=C(N2)C=NC=C3	AIFRHYZBTHREPW-UHFFFAOYSA-N
C16 Sphingosine	P	C16H33NO2	271.25113	272.2584571	0.099897564	[M+H]+	6.677	0.586754116	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	HMDB0242181	-	-	LMSP01040008	-	CCCCCCCCCCCC=CC(C(CO)N)O	BTUSGZZCQZACPT-YYZTVXDQSA-N
Yaretol	P	C19H32O3	308.23514	309.2421425	0.965150197	[M+H]+	7.88	0.786991217	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	CC(C)C1CCC2C1(CCC34C2(C(C(O3)(CC4)C)CO)O)C	AYLBIXSXMOMHSY-LWWDEJTHSA-N
Gly Phe Val	P	C16H23N3O4	321.16886	322.1760285	0.409565955	[M+H]+	5.166	0.502110216	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CN	VDCRBJACQKOSMS-JSGCOSHPSA-N
1-Monopalmitin	P	C19H38O4	330.27701	331.2841475	0.492066629	[M+H]+	9.831	0.911559603	2	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		542-44-9	HMDB0245964	-	-	LMGL01010001	-	CCCCCCCCCCCCCCCC(=O)OCC(CO)O	QHZLMUACJMDIAE-UHFFFAOYSA-N
N-Isobutyl-(2E,4E)-octadecadienamide	P	C22H41NO	335.31881	336.3257995	0.925960476	[M+H]+	10.977	0.548577995	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		-	-	-	-	LMFA08020200	-	CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	QQCGKIZHTJLRNN-NBRVCOCJSA-N
His-Trp	P	C17H19N5O3	341.14879	342.1558701	0.644450109	[M+H]+	5.031	0.687055679	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0304782	-	-	-	-	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC3=CN=CN3)N	FBTYOQIYBULKEH-ZFWWWQNUSA-N
Koaburside	P	C15H22O9	346.12639	347.1339781	0.832434169	[M+H]+	5.145	0.630895567	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)CO)O)O)O	NBLLRWANAFOKON-ZHZXCYKASA-N
LysoPC(20:2)	P	C28H54NO7P	547.36379	548.3713929	0.553340101	[M+H]+	10.144	0.926867565	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	HMDB0010392	-	-	LMGP01050132	-	CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	YYQVCMMXPIJVHY-ZOIJLGJPSA-N
Sucutinirane D	P	C20H24O	280.18271	281.1907956	2.803955305	[M+H]+	7.652	0.605640045	2	C18	Benzenoids	Phenanthrenes and derivatives		-		-	-	-	-	-	-	CC1=C2C=CC3C(CCCC3(C2=CC4=C1C=CO4)C)(C)C	OLPVLGPCVTYBMB-AZUAARDMSA-N
bis-(4-hydroxybenzyl)sulfide	P	C14H14O2S	246.07145	247.079142	1.592913282	[M+H]+	2.445	0.616896855	2	C18	Benzenoids	Phenols		1-hydroxy-2-unsubstituted benzenoids		-	-	-	-	-	-	C1=CC(=CC=C1CSCC2=CC=C(C=C2)O)O	OEISQDWSEZCYNH-UHFFFAOYSA-N
(2S,4S)-4-Hydroxy-2,3,4,5-tetrahydrodipicolinate	P	C7H9NO5	187.04807	188.0556118	1.292521062	[M+H]+	2.758	0.813875736	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0303976	C20258	map01120;map01100;map01230;map00261;map01110;map00300;map01130	-	-	C1C(CC(=NC1C(=O)O)C(=O)O)O	DVTPRYHENFBCII-IMJSIDKUSA-N
Tumonoic acid E	P	C18H31NO4	325.22531	326.2320951	1.583348593	[M+H]+	6.378	0.757100108	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCCCC(C)C=C(C)C(C(C)C(=O)N1CCCC1C(=O)O)O	UUFOMZNZQYHUJH-UKUODDPASA-N
1,3,8-Naphthalenertriol	P	C10H8O3	176.04735	177.0548207	0.969525148	[M+H]+	0.05	0.733788675	2	C18	Benzenoids	Naphthalenes		Naphthols and derivatives		-	-	C01173	-	-	-	C1=CC2=CC(=CC(=C2C(=C1)O)O)O	USWUTUCXLQBQCG-UHFFFAOYSA-N
3,4-Methylenedioxymandelic acid	P	C9H8O5	196.03717	197.0448478	1.927363209	[M+H]+	4.975	0.516287539	2	C18	Organoheterocyclic compounds	Benzodioxoles		-		-	-	-	-	-	-	C1OC2=C(O1)C=C(C=C2)C(C(=O)O)O	CLUJFRCEPFNVHW-UHFFFAOYSA-N
Diaportinol	P	C13H14O6	266.07904	267.0862698	0.263748791	[M+H]+	4.781	0.772648198	2	C18	Phenylpropanoids and polyketides	Isocoumarins and derivatives		-		-	-	-	-	-	-	COC1=CC(=C2C(=C1)C=C(OC2=O)CC(CO)O)O	BINZCYYNWOVDRD-MRVPVSSYSA-N
Lys His Gly	P	C14H24N6O4	340.1859	341.1938984	2.052947876	[M+H]+	5.71	0.803629497	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=C(NC=N1)CC(C(=O)NCC(=O)O)NC(=O)C(CCCCN)N	VLMNBMFYRMGEMB-QWRGUYRKSA-N
Isobiflorin	P	C16H18O9	354.09509	355.1028428	1.27873855	[M+H]+	5.477	0.54774203	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0040632	-	-	-	-	CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)O	UDTUCCXZNVRBEJ-UHFFFAOYSA-N
His Val Asn	P	C15H24N6O5	368.18082	369.1887839	1.803195837	[M+H]+	5.822	0.665651342	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)C(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC1=CN=CN1)N	GYXDQXPCPASCNR-NHCYSSNCSA-N
Arg Phe Glu	P	C20H30N6O6	450.22268	451.2296847	0.655865209	[M+H]+	6.426	0.500530876	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC=C(C=C1)CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)N	DPLFNLDACGGBAK-KKUMJFAQSA-N
Premithramycin A1	P	C27H28O12	544.15808	545.1645501	1.525194052	[M+H]+	5.45	0.533852701	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C12384	map01057;map01130	-	-	CC1C(C(CC(O1)OC23C(CC4=CC5=CC(=CC(=C5C(=C4C2=O)O)O)O)C(C(=O)C(=C3O)C(=O)C)OC)O)O	NROOIKAJMQWERE-NYJNVLOGSA-N
Histidylleucine	P	C12H20N4O3	268.15354	269.1609694	0.482657182	[M+H]+	3.218	0.544062725	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028889	C05010	-	-	-	CC(C)CC(C(=O)O)NC(=O)C(CC1=CN=CN1)N	MMFKFJORZBJVNF-UWVGGRQHSA-N
HIERACIN	P	C15H10O7	302.04265	303.05033	1.258036675	[M+H]+	5.514	0.701504969	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavones		1621-84-7	-	C10192	-	LMPK12110847	-	C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	ARSRJFRKVXALTF-UHFFFAOYSA-N
Glycosmisic Acid	P	C20H20O7	372.1209	373.1281778	0.0597709	[M+H]+	5.65	0.601214073	2	C18	Phenylpropanoids and polyketides	2-arylbenzofuran flavonoids		-		443908-19-8	-	-	-	-	-	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC(=O)O	FHYQIQMSODIFCP-WARYXCEBSA-N
17a-Aza-D-homoandrost-5-en-3beta-ol	P	C19H31NO	289.24056	290.2478443	0.054328093	[M+H]+	7.35	0.521432889	2	C18	Organoheterocyclic compounds	Quinolidines		-		-	-	C14958	-	-	-	CC12CCC(CC1=CCC3C2CCC4(C3CCCN4)C)O	GWLZIXUQGCRFNW-QSMSVPEVSA-N
Andrachcine	P	C15H29NO2	255.21983	256.2271883	0.228433641	[M+H]+	6.874	0.509432996	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		Hydropyridines		-	-	-	-	-	-	CCCC(CC1CC=CC(N1C)CC(CC)O)O	VTAUDMKQDLSFJI-BYNSBNAKSA-N
(2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one	P	C16H27NO	249.20926	250.2166231	0.25309507	[M+H]+	6.132	0.503487414	2	C18	Organoheterocyclic compounds	Pyrrolidines		N-acylpyrrolidines		-	-	-	-	-	10999431	CCCCCCCC=CC=CC(=O)N1CCCC1	UAIYHWLHQSKQLW-PEGOPYGQSA-N
beta-sanshool	P	C16H25NO	247.19361	248.2009582	0.194934428	[M+H]+	7.629	0.52484471	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		-	HMDB0249150	-	-	LMFA08020167	-	CC=CC=CC=CCCC=CC(=O)NCC(C)C	SBXYHCVXUCYYJT-UMYNZBAMSA-N
Isoelemicin	P	C12H16O3	208.10995	209.1175591	1.485056193	[M+H]+	6.621	0.652372228	2	C18	Benzenoids	Phenol ethers		Anisoles		-	HMDB0029867	C16975	-	-	-	CC=CC1=CC(=C(C(=C1)OC)OC)OC	RRXOQHQFJOQLQR-AATRIKPKSA-N
cis-Stilbene oxide	P	C14H12O	196.08881	197.0953289	3.98348275	[M+H]+	5.878	0.596483762	2	C18	Phenylpropanoids and polyketides	Stilbenes		-		-	HMDB0059631	C16014	-	LMPK13090030	-	C1=CC=C(C=C1)C2C(O2)C3=CC=CC=C3	ARCJQKUWGAZPFX-OKILXGFUSA-N
5-Methylcoumarin	P	C10H8O2	160.05243	161.0599107	1.129265947	[M+H]+	5.544	0.533813432	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		-		-	-	-	-	-	-	CC1=C2C=CC(=O)OC2=CC=C1	FXMGSXNQELBPMX-UHFFFAOYSA-N
2,5-Furandicarboxylate	P	C6H4O5	156.00588	157.0133792	1.277166111	[M+H]+	2.2	0.673184115	2	C18	Organoheterocyclic compounds	Furans		Furoic acid and derivatives		-	HMDB0004812	C20450	map01120;map00365	-	-	C1=C(OC(=C1)C(=O)O)C(=O)O	CHTHALBTIRVDBM-UHFFFAOYSA-N
Pyriferine A	P	C16H24N2O7	356.15835	357.1652655	1.079495326	[M+H]+	6.565	0.574184873	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC1(CCC(C(=O)C1=C(C2(NC(=O)CCC(C(=O)O2)N)C)O)OC)O	HIOTXNMZYVEMGZ-ZZCAGAIDSA-N
Scutellarein 6-metnyl ether 7-neohesperidoside	P	C28H32O15	608.17413	609.18107	0.591881294	[M+H]+	5.487	0.78484159	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		-	-	-	-	LMPK12111135	-	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O	HVGMINHJTDNOLV-GSXAJODKSA-N
p-Coumaroylputrescine	P	C13H18N2O2	234.13683	235.144304	0.74334629	[M+H]+	5.127	0.729680078	2	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		-	-	C18326	map00330	-	-	C1=CC(=CC=C1C=CC(=O)NCCCCN)O	CJHDBEPXEKGBDW-VMPITWQZSA-N
8-Amino-3,8-dideoxy-D-manno-octulosonate	P	C8H15NO7	237.08485	238.0922316	0.344072879	[M+H]+	1.416	0.626546933	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C21333	-	-	-	C1C(C(C(OC1(C(=O)O)O)C(CN)O)O)O	GOPKKCUKKPELKY-XMABDTGBSA-N
9(Z),11(E),13(E)-Octadecatrienoic Acid methyl ester	P	C19H32O2	292.24023	293.2472427	0.983188098	[M+H]+	8.594	0.82383468	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		4175-47-7	-	-	-	-	-	CCCCC=CC=CC=CCCCCCCCC(=O)OC	KOJYENXGDXRGDK-ZUGARUELSA-N
5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]	P	C16H16N2O4	300.11101	301.1192132	3.009405396	[M+H]+	5.35	0.562982506	2	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		107254-86-4	-	C13705	-	-	-	C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O	WBSMIPAMAXNXFS-UHFFFAOYSA-N
Leupeptin	P	C20H38N6O4	426.29545	427.3029208	0.400628346	[M+H]+	7.948	0.610866611	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		24365-47-7	HMDB0254042	C01591	-	-	-	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C	GDBQQVLCIARPGH-ULQDDVLXSA-N
Citrinalin B	P	C25H31N3O5	453.22637	454.2337283	0.128573216	[M+H]+	5.311	0.644626931	2	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	-	-	-	-	-	CC1(CC(=O)C2=C(O1)C=CC3=C2NC(=O)C34CC5(CN6CCCC6CC5C4(C)C)[N+](=O)[O-])C	QVBARITWSQCBBV-QBDGMKJCSA-N
1-O-Palmitoyl-2-O-acetyl-sn-glycero-3-phosphorylcholine	P	C26H52NO8P	537.34306	538.3500797	0.521667694	[M+H]+	7.47	0.850365583	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphocholines		-	-	-	-	-	-	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	XPAXRSJGGFVTFM-VWLOTQADSA-N
Haplanthin	P	C22H24O10	448.13695	449.1440322	0.486080173	[M+H]+	5.588	0.589524141	2	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		-	-	-	-	LMPK12140106	-	COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3OC4C(C(C(C(O4)CO)O)O)O)O	MSNZOIOBTIHJTL-UHFFFAOYSA-N
Sterigmatocystin	P	C18H12O6	324.06339	325.0712556	1.745290562	[M+H]+	5.332	0.627863654	2	C18	Phenylpropanoids and polyketides	Sterigmatocystins		-		-	HMDB0030588	C00961	map00254	LMPK10000001	-	COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O	UTSVPXMQSFGQTM-DCXZOGHSSA-N
H-ALA-ALA-PRO-OH	P	C11H19N3O4	257.13756	258.145031	0.664894969	[M+H]+	4.634	0.651285371	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)O)N	CXRCVCURMBFFOL-FXQIFTODSA-N
Pyridoxamine	P	C8H12N2O2	168.08988	169.097294	0.677959262	[M+H]+	1.279	0.687405971	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridoxamines		-	HMDB0001431	C00534	map01120;map01100;map04977;map00750	-	-	CC1=NC=C(C(=C1O)CN)CO	NHZMQXZHNVQTQA-UHFFFAOYSA-N
D-Fructofuranose 1,2':2,3'-dianhydride	P	C12H20O10	324.10565	325.1128521	0.301916912	[M+H]+	1.418	0.881124647	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C04420	-	-	-	C1C2(C(C(C(O2)CO)O)O)OC3C(C(OC3(O1)CO)CO)O	KSRQDWNGXKYIDO-IYDDCBTQSA-N
(2E)-hexenedioylcarnitine	P	C13H21NO6	287.13689	288.1442409	0.177239393	[M+H]+	5.345	0.509816846	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0240749	-	-	LMFA07070013	-	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)C=CCCC(=O)O	XBOISISLTCYSPV-FNORWQNLSA-N
TMS	P	C18H20O4	300.13616	301.1426623	2.657885774	[M+H]+	1.347	0.560707004	2	C18	Phenylpropanoids and polyketides	Stilbenes		-		24144-92-1	-	-	-	-	-	COC1=CC(=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)OC	JDBCWSHYEQUBLW-AATRIKPKSA-N
N-methylanthraniloyl-beta-D-glucose	P	C14H19NO7	313.11615	314.1236736	0.714010925	[M+H]+	2.422	0.775455188	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	CNC1=CC=CC=C1C(=O)OC2C(C(C(C(O2)CO)O)O)O	DHAAXWJKELUANO-DIACKHNESA-N
(2,3-diphenylcyclopropyl)methyl phenyl sulfoxide	P	C22H20OS	332.12349	333.1310314	0.726954221	[M+H]+	5.945	0.627211547	2	C18	Phenylpropanoids and polyketides	Stilbenes		-		-	HMDB0062791	-	-	-	-	C1=CC=C(C=C1)C2C(C2C3=CC=CC=C3)CS(=O)C4=CC=CC=C4	MVULGCSHGFLUBH-UHFFFAOYSA-N
1-dodecylglycerone 3-phosphate	P	C15H31O6P	338.18583	339.1923954	2.172295735	[M+H]+	5.247	0.605199748	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CCCCCCCCCCCCOCC(=O)COP(=O)(O)O	IYNMOMWCMFNYJV-UHFFFAOYSA-N
Desmodin	P	C22H22O6	382.14164	383.1481451	2.080143519	[M+H]+	5.633	0.81863367	2	C18	Phenylpropanoids and polyketides	Isoflavonoids		Furanoisoflavonoids		-	-	-	-	LMPK12070104	-	CC1(C=CC2=C(C3=C(C=C2O1)OCC4C3OC5=CC(=C(C=C45)OC)O)OC)C	CEAWIMABVSITMV-UHFFFAOYSA-N
Kadsulignan L	P	C23H26O7	414.16785	415.1746885	1.11435397	[M+H]+	8.186	0.652814509	2	C18	Phenylpropanoids and polyketides	Tannins		Hydrolyzable tannins		-	-	-	-	-	-	CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C	RNIZTMIJCBCDBR-XJSVZPCESA-N
1-O-Oleyl LPA	P	C21H43O6P	422.27973	423.2867219	0.729713536	[M+H]+	10.076	0.639351925	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphates		-	-	-	-	-	-	CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)O)O	SEMUMSNWRXJZTJ-VFCOFNOGSA-N
Pubeside B	P	C26H44O8	484.30362	485.3100463	1.803955261	[M+H]+	6.339	0.587024865	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	-	-	-	-	-	CC1(CCC2C(=C1)CCC3C2(CCCC3(C)COC4C(C(C(C(O4)CO)O)O)O)C)C(CO)O	BINZUKMAXBYQAN-SHNINHJWSA-N
Caulibugulone A	P	C10H8N2O2	188.05858	189.0653176	2.990486555	[M+H]+	5.944	0.509919385	2	C18	Organoheterocyclic compounds	Isoquinolines and derivatives		Isoquinoline quinones		-	-	-	-	-	-	CNC1=CC(=O)C2=C(C1=O)C=NC=C2	PETJKYHAQBWMDY-UHFFFAOYSA-N
4,7-Dimethoxy-1-vinyl-beta-carboline	P	C15H14N2O2	254.10553	255.1129208	0.357369023	[M+H]+	6.055	0.630852598	2	C18	Alkaloids and derivatives	Harmala alkaloids		-		-	-	-	-	-	-	COC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3OC)C=C	DYAZDMVYCGBHNX-UHFFFAOYSA-N
Maxima isoflavone G	P	C17H12O6	312.06339	313.0708187	0.41232606	[M+H]+	5.438	0.752629009	2	C18	Phenylpropanoids and polyketides	Isoflavonoids		Isoflav-2-enes		-	-	-	-	LMPK12050087	-	COC1=CC2=C(C=C1C3=COC4=C(C3=O)C=CC(=C4)O)OCO2	BHIIMRBCELSOFD-UHFFFAOYSA-N
(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol	P	C19H24O4	316.16746	317.1747474	0.039883048	[M+H]+	5.516	0.547156012	2	C18	Phenylpropanoids and polyketides	Diarylheptanoids		Linear diarylheptanoids		-	-	-	-	-	49831806	C1=CC(=CC=C1CCCCC(CCC2=CC(=C(C=C2)O)O)O)O	SENGGJLGUFGNIH-MRXNPFEDSA-N
Palmitoyl Serinol	P	C19H39NO3	329.29299	330.300123	0.507138612	[M+H]+	7.978	0.78304165	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		126127-31-9	HMDB0013654	-	-	LMFA08020197	-	CCCCCCCCCCCCCCCC(=O)NC(CO)CO	MZUNFYMZKTWADX-UHFFFAOYSA-N
(+)-Epiexcelsin	P	C22H22O8	414.13147	415.1386802	0.216833304	[M+H]+	5.596	0.528563267	2	C18	Lignans, neolignans and related compounds	Furanoid lignans		-		-	-	-	-	-	-	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6	KDZZYNRHNQOKQW-WZBLMQSHSA-N
Isoscoparin 4'-O-glucoside	P	C28H32O16	624.16904	625.176386	0.073641748	[M+H]+	5.368	0.854204497	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		-	-	-	-	LMPK12110762	-	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	VAOOAPRSEDZAEV-MNMACOOLSA-N
Tenofovir	P	C9H14N5O4P	287.07834	288.086308	2.326851608	[M+H]+	5.742	0.570154014	2	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		147127-20-6	HMDB0014445	C17407	-	-	-	CC(CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O	SGOIRFVFHAKUTI-ZCFIWIBFSA-N
3-Dimethylallyl-4-hydroxymandelic acid	P	C13H16O4	236.10486	237.1122561	0.406871239	[M+H]+	6.641	0.700119322	2	C18	Benzenoids	Phenols		1-hydroxy-2-unsubstituted benzenoids		-	HMDB0000822	C12457	map00401;map01130	-	-	CC(=CCC1=C(C=CC(=C1)C(C(=O)O)O)O)C	VBHJEUYYPUPECH-UHFFFAOYSA-N
17beta-Amino-5alpha-androstan-11beta-ol	P	C19H33NO	291.25621	292.2626891	2.818324234	[M+H]+	9.361	0.634433675	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Hydroxysteroids		-	-	C15356	-	-	-	CC12CCCCC1CCC3C2C(CC4(C3CCC4N)C)O	OMKYOYBEVIPBMI-YISWTCPOSA-N
D-erythro-Sphingosine C-20	P	C20H41NO2	327.31373	328.321081	0.155749256	[M+H]+	7.887	0.520973733	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		6918-49-6	-	-	-	-	-	CCCCCCCCCCCCCCCC=CC(C(CO)N)O	HTJSZHKGNMXZJN-JDASADTNSA-N
1-Hexadecyl Lysophosphatidic Acid	P	C19H41O6P	396.26408	397.2722213	2.123185238	[M+H]+	10.68	0.500854007	2	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphates		-	-	-	-	LMGP10060005	-	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)O	XLVRFPVHQPHXAA-LJQANCHMSA-N
Didmolamide B	P	C25H28N6O5S2	556.15626	557.1639059	0.621909317	[M+H]+	5.474	0.563846536	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC4=CC=CC=C4)C	ARCFFCLBNNIVPM-MABMQTIPSA-N
Virescenoside Q	P	C26H42O7	466.29305	467.2996571	1.486075428	[M+H]+	5.985	0.719771581	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	-	-	-	-	-	CC1(CCC2C(=CCC3C2(CCC(C3(C)COC4C(C(C(C(O4)CO)O)O)O)O)C)C1)C=C	MNLKJAWNYVVDPI-BSMMYCGNSA-N
Lemnaloside D	P	C26H42O7	466.29305	467.2998072	1.164179359	[M+H]+	6.331	0.692660425	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	-	-	-	-	-	CC1=CC2C(CCC(C2CC1)(C)OC3C(C(C(C(O3)CO)O)O)O)C(C)CCC(=O)C(=C)C	FUKSLTWQOHMTIM-KPKVPHJQSA-N
Valerophenone	P	C11H14O	162.10447	163.1117311	0.240037162	[M+H]+	6.757	0.684535509	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		1009-14-9	-	-	-	-	-	CCCCC(=O)C1=CC=CC=C1	XKGLSKVNOSHTAD-UHFFFAOYSA-N
Pindolol	P	C14H20N2O2	248.15248	249.1594772	1.220099533	[M+H]+	5.168	0.61998863	2	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		13523-86-9	HMDB0015095	C07445	-	-	-	CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	JZQKKSLKJUAGIC-UHFFFAOYSA-N
Desmethyldiaportinol	P	C12H12O6	252.06339	253.0707523	0.246972696	[M+H]+	1.42	0.695405524	2	C18	Phenylpropanoids and polyketides	Isocoumarins and derivatives		-		-	-	-	-	-	-	C1=C2C=C(OC(=O)C2=C(C=C1O)O)CC(CO)O	VILYFHCPBMAWFN-MRVPVSSYSA-N
Brombyin II	P	C19H22O3	298.15689	299.1645105	1.074857324	[M+H]+	5.516	0.505009574	2	C18	Organoheterocyclic compounds	Benzodioxoles		-		-	-	-	-	-	-	CC(=O)C1C2CCCCC2C=CC1C3=CC4=C(C=C3)OCO4	FGKFQAXNAHZARK-RGPZOAQRSA-N
Picealactone C	P	C20H22O4	326.15181	327.1588723	0.728810814	[M+H]+	8.212	0.56802334	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC(C)C1=C(C=C2C(=C1)C(=O)C3=C4C2(CCCC4(C(=O)O3)C)C)O	AXGGCYIGMFOQQW-WOJBJXKFSA-N
Melophlin D	P	C20H35NO3	337.26169	338.2686071	1.13518289	[M+H]+	0.555	0.603908499	2	C18	Organoheterocyclic compounds	Pyrrolidines		N-alkylpyrrolidines		-	-	-	-	-	-	CCCCCCCCCCCCCCC(=C1C(=O)CN(C1=O)C)O	ZTOHOHLXFCYUAX-ZPHPHTNESA-N
His Ile Asn	P	C16H26N6O5	382.19647	383.203835	0.170123868	[M+H]+	7.546	0.617043968	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC1=CN=CN1)N	VJJSDSNFXCWCEJ-DJFWLOJKSA-N
Remangilone B	P	C28H38O3	422.2821	423.2891193	0.664712977	[M+H]+	10.212	0.53413548	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CC1=C2CCC3(C(C2(C=C(C1=O)O)C)CC=C4C3(CC(=O)C5C4CC(CC5)(C)C)C)C	RZJRSJIUNPKJLS-NOPRNUEKSA-N
7-Oxostigmasterol	P	C29H46O2	426.34978	427.3569158	0.385099474	[M+H]+	10.91	0.848290652	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Stigmastanes and derivatives		-	HMDB0030015	-	-	-	-	CCC(C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C	UKMCCFHULJHJNS-RVFLFKIDSA-N
Tyr Arg Thr	P	C19H30N6O6	438.22268	439.2305506	1.302064688	[M+H]+	5.788	0.549708694	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=C(C=C1)O)N)O	SGFIXFAHVWJKTD-KJEVXHAQSA-N
3-Deamino-3-hydroxykanamycin X	P	C18H34N2O13	486.20609	487.2125866	1.65246763	[M+H]+	8.993	0.529791101	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)N	LSQKHXZMWRRDRU-OHBGLIMYSA-N
N-Methyl-L-phenylalanine	P	C10H13NO2	179.09463	180.102131	1.122268256	[M+H]+	5.796	0.70917425	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		2566-30-5	-	-	-	-	-	CNC(CC1=CC=CC=C1)C(=O)O	SCIFESDRCALIIM-VIFPVBQESA-N
Fenoksan	P	C17H26O3	278.1882	279.195677	0.636406016	[M+H]+	0.384	0.592202555	2	C18	Phenylpropanoids and polyketides	Phenylpropanoic acids		-		-	-	-	-	-	-	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O	WPMYUUITDBHVQZ-UHFFFAOYSA-N
Mearsine	P	C9H13NO	151.09971	152.107182	1.13839607	[M+H]+	1.429	0.595283584	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		Hydropyridines		-	-	C10158	-	-	-	CC1CC2CC(=O)C1C(=N2)C	XWZBTIGBVQYTRB-UHFFFAOYSA-N
Tecomine	P	C11H17NO	179.13101	180.1384504	0.783880898	[M+H]+	4.872	0.699573606	2	C18	Organoheterocyclic compounds	Piperidines		-		-	-	C09988	-	-	-	CC1CN(CC2C1=CC(=O)C2C)C	QGCAKXUASFKRJA-NRPADANISA-N
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate	P	C8H7NO4	181.03751	182.0451424	1.835925737	[M+H]+	5.159	0.60222249	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridinecarboxylic acids and derivatives		-	HMDB0006954	C06050	map01120;map00750	-	-	CC1=NC=C(C(=C1O)C(=O)O)C=O	JTWNWNJMNSJYDL-UHFFFAOYSA-N
Pumiliotoxin 251D	P	C16H29NO	251.22491	252.2320871	0.489038038	[M+H]+	8.505	0.911806583	2	C18	Alkaloids and derivatives	Pumiliotoxins, homopumiliotoxins, and allopumiliotoxins		-		-	-	C20031	-	-	-	CCCCC(C)C=C1CC(C2CCCN2C1)(C)O	OKTQTXDNHCOLHT-AJKPHIATSA-N
Pro Gln His	P	C16H24N6O5	380.18082	381.1884348	0.828017173	[M+H]+	5.866	0.660219769	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1CC(NC1)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CN=CN2)C(=O)O	CMOIIANLNNYUTP-SRVKXCTJSA-N
Spironolactone	P	C24H32O4S	416.20213	417.2098963	1.120350583	[M+H]+	5.769	0.742895629	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroid lactones		52-01-7	HMDB0014565	C07310	-	-	-	CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C	LXMSZDCAJNLERA-ZHYRCANASA-N
Piscrocin G	P	C21H28O9	424.17334	425.1800365	1.422656891	[M+H]+	7.957	0.54695089	2	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		-	-	-	-	-	-	CCOC1CC2C(C(O1)OCC)C3(C(C2OC(=O)C4=CC(=C(C=C4)O)OC)O3)CO	YHNVNIVDFFAESM-PDVDFUCTSA-N
Trp Thr His	P	C21H26N6O5	442.19647	443.2046031	1.883987134	[M+H]+	8.755	0.605556067	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)N)O	MPYZGXUYLNPSNF-NAZCDGGXSA-N
Kopsiloscine I	P	C21H26N2O4	370.18926	371.1965506	0.025402598	[M+H]+	5.315	0.592720391	2	C18	Alkaloids and derivatives	Aspidofractine alkaloids		-		-	-	-	-	-	-	COC(=O)C1(C(C23CCCN4C2C5(C1(CC3)NC6=CC=CC=C65)CC4)O)O	URMDECIKIVKLOC-MZZOLHRSSA-N
Centaureidin	P	C18H16O8	360.08452	361.0909659	2.371805686	[M+H]+	5.571	0.546605131	2	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		-	-	-	-	LMPK12113000	-	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O	BZXULYMZYPRZOG-UHFFFAOYSA-N
Pentahydroxyflavanone	P	C15H12O7	304.05831	305.0656911	0.266774958	[M+H]+	5.038	0.690240554	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavans		-	-	C05911	map00941;map01110	-	-	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O	USQXPEWRYWRRJD-LBPRGKRZSA-N
Isomucronulatol	P	C17H18O5	302.11543	303.1219053	2.72979343	[M+H]+	5.62	0.678147853	2	C18	Phenylpropanoids and polyketides	Isoflavonoids		O-methylated isoflavonoids		52250-35-8	HMDB0033189	-	-	LMPK12080033	-	COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC	NQRBAPDEZYMKFL-UHFFFAOYSA-N
1,3,7-Trimethylisoguanine	P	C8H11N5O	193.09636	194.1041227	2.396203906	[M+H]+	4.771	0.513532432	2	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		-	-	-	-	-	21606635	CN1C=NC2=C1C(=N)N(C(=O)N2C)C	WESYAFXNPBDJQH-UHFFFAOYSA-N
Opuntiol	P	C7H8O4	156.04226	157.0502132	4.186336086	[M+H]+	0.632	0.566183168	2	C18	Organoheterocyclic compounds	Pyrans		Pyranones and derivatives		-	-	-	-	-	-	COC1=CC(=O)OC(=C1)CO	LQJXQKKJSKMSHO-UHFFFAOYSA-N
(+)-Teucriumlactone	P	C10H14O2	166.09938	167.1069299	1.50468071	[M+H]+	3.747	0.533761061	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC1CCC2C1COC(=O)C2=C	YKZUKQIUWWXFKK-NBEYISGCSA-N
Northalifoline	P	C10H11NO3	193.07389	194.0815937	2.090788739	[M+H]+	5.333	0.742704322	2	C18	Organoheterocyclic compounds	Isoquinolines and derivatives		Isoquinolones and derivatives		-	-	-	-	-	-	COC1=C(C=C2C(=C1)CCNC2=O)O	HSLDNQNDHKZKNZ-UHFFFAOYSA-N
2-(alpha-D-Glucosyl)-sn-glycerol 3-phosphate	P	C9H19O11P	334.0665	335.0737271	0.218144579	[M+H]+	1.307	0.65713173	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C10517	-	-	-	C(C1C(C(C(C(O1)OC(CO)COP(=O)(O)O)O)O)O)O	PLJAVYDLNJODGD-NZJLWHDDSA-N
Thyrotropin releasing hormone	P	C16H22N6O4	362.17025	363.1777386	0.520741356	[M+H]+	6.106	0.69204684	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		24305-27-9	HMDB0060080	C03958	-	-	-	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N	XNSAINXGIQZQOO-SRVKXCTJSA-N
Viridiol	P	C20H18O6	354.11034	355.1176231	0.047745141	[M+H]+	5.651	0.78798842	2	C18	Benzenoids	Phenanthrenes and derivatives		-		-	-	-	-	-	-	CC12C(C(C(C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O)OC)O	JZAFRYPNQHUUMQ-HUYLIWGRSA-N
Mompain	P	C10H6O6	222.01644	223.0233573	1.723762231	[M+H]+	1.332	0.545498177	2	C18	Benzenoids	Naphthalenes		Naphthoquinones		-	-	-	-	-	-	C1=C(C2=C(C(=C1O)O)C(=O)C(=O)C=C2O)O	PEEIVTDTCNXCLB-UHFFFAOYSA-N
Triphenylsilanol	P	C18H16OSi	276.09704	277.10481	1.702458904	[M+H]+	6.055	0.617587753	2	C18	Benzenoids	Benzene and substituted derivatives		-		791-31-1	-	C14549	-	-	-	C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O	NLSXASIDNWDYMI-UHFFFAOYSA-N
tryptoquialanol	P	C25H24N4O6	476.16959	477.1759844	1.901818758	[M+H]+	5.064	0.6197223	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C1=NC2=CC=CC=C2C(=O)N1C3CC4(C5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O)O	ONUMRICZJQKTGF-INNWXOGQSA-N
C16 Sphinganine	P	C34H69NO3	539.52774	540.5351844	0.267602265	[M+H]+	10.559	0.879483262	2	C18	Lipids and lipid-like molecules	Sphingolipids		Ceramides		-	-	-	-	LMSP02020001	-	CCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCCCCCCCCC)O	GCGTXOVNNFGTPQ-JHOUSYSJSA-N
Protoconstipatic acid	P	C21H36O5	368.25628	369.2626618	2.493449478	[M+H]+	6.739	0.789347907	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		-	-	-	-	-	-	CC(CCCCCCCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O)O	UYUDMGMNHAKPEV-YTQUADARSA-N
1-Methoxyphenanthrene	P	C15H12O	208.08881	209.0970687	4.606984945	[M+H]+	6.135	0.526549872	2	C18	Benzenoids	Phenanthrenes and derivatives		-		834-99-1	HMDB0060323	C11433	map01120;map00624	-	-	COC1=CC=CC2=C1C=CC3=CC=CC=C32	ONMKCYMMGBIVPT-UHFFFAOYSA-N
Trp Trp	P	C22H22N4O3	390.16919	391.1757065	2.008017253	[M+H]+	5.545	0.577668975	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N	NQIHMZLGCZNZBN-PXNSSMCTSA-N
6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione	P	C21H31FO3	350.22572	351.2327063	0.89574007	[M+H]+	6.651	0.530757249	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Pregnane steroids		-	-	C15071	-	-	-	CC(=O)C1CCC2C1(CCC3C2CC(C4(C3(CCC(=O)C4)C)O)F)C	QGTYZUYXCSOOSC-RENSIRAGSA-N
Ser Asp Arg	P	C13H24N6O7	376.17065	377.1785125	1.495355714	[M+H]+	5	0.587325668	2	C18	Organic acids and derivatives	Peptidomimetics		Hybrid peptides		-	-	-	-	-	-	C(CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)N)CN=C(N)N	CNIIKZQXBBQHCX-FXQIFTODSA-N
4-methoxy DMT	P	C13H18N2O	218.14191	219.1496359	1.952197902	[M+H]+	0.588	0.598347742	2	C18	Organoheterocyclic compounds	Indoles and derivatives		Tryptamines and derivatives		3965-97-7	-	-	-	-	-	CN(C)CCC1=CNC2=C1C(=CC=C2)OC	HFYHBTWTJDAYGW-UHFFFAOYSA-N
Discadenine	P	C14H20N6O2	304.16477	305.1724809	1.350987322	[M+H]+	5.999	0.614156341	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	C01804	map00908;map01110	-	-	CC(=CCN=C1C2=C(N=CN2)N(C=N1)CCC(C(=O)O)N)C	VSABNZFZVFUZGA-UHFFFAOYSA-N
11-deoxy-PGE1	P	C20H34O4	338.24571	339.2524489	1.65887829	[M+H]+	6.245	0.687772902	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Eicosanoids		37786-00-8	HMDB0251584	-	-	LMFA03010054	-	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)O)O	DPNOTBLPQOITGU-LDDQNKHRSA-N
Austradiol acetate	P	C17H29BrO3	360.13001	361.137093	0.602580746	[M+H]+	5.141	0.604682089	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC(C)C1CCC2(C(CCC(C2C1OC(=O)C)(C)O)Br)C	STGVJNXXFGCHPJ-FHULIHMCSA-N
Arg Leu Glu	P	C17H32N6O6	416.23833	417.2463746	1.788816047	[M+H]+	5.782	0.512481412	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)N	OTZMRMHZCMZOJZ-SRVKXCTJSA-N
Triptocalline A	P	C28H42O4	442.30831	443.3154008	0.472929313	[M+H]+	8.522	0.721286416	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CC1CC2C(CCC3(C2(CCC4(C3CCC5=C(C(=O)C(CC54)O)C)C)C)C)(C(C1=O)O)C	UUGCGHAFZPEHIC-OIOGIDCRSA-N
(E,E)-5-(2,6-Dimethyl-1,5,7-octatrienyl)-3-furancarboxylic acid	P	C15H18O3	246.1256	247.13251	1.584507495	[M+H]+	10.466	0.604684486	2	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		-	-	-	-	-	-	CC(=CC1=CC(=CO1)C(=O)O)CCC=C(C)C=C	CWSVEYKHSSZGRW-DECBNBDHSA-N
Calystegin B2	P	C7H13NO4	175.08446	176.0918602	0.572537894	[M+H]+	1.417	0.718517285	2	C18	Alkaloids and derivatives	Tropane alkaloids		-		-	HMDB0038594	C10851	-	-	-	C1CC2(C(C(C(C1N2)O)O)O)O	FXFBVZOJVHCEDO-NMACYSKISA-N
Glu-Pro	P	C10H16N2O5	244.10592	245.1134417	0.908120008	[M+H]+	1.438	0.593870011	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028827	-	-	-	11218768	C1CC(N(C1)C(=O)C(CCC(=O)O)N)C(=O)O	YBTCBQBIJKGSJP-BQBZGAKWSA-N
Cytosporin C	P	C17H26O5	310.17802	311.1852032	0.376584553	[M+H]+	6.622	0.584571173	2	C18	Organoheterocyclic compounds	Oxanes		-		-	-	-	-	-	-	CCCCCC1=C(C2C3(CC(C(O2)(C)C)O)C(C1O)O3)C=O	HTCLXJMGGBVISX-YCCFLXJFSA-N
Lemnabourside	P	C26H42O6	450.29814	451.3049125	1.17142622	[M+H]+	5.965	0.526892468	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CC1=CC2C(CC1)C(=CCC2C(C)CCCC(C)C3OCC4C(C(C(C(O4)O3)O)O)O)C	UYNYEKFEWCFAHP-PGAUPGJASA-N
Manglieside B	P	C20H28O11	444.16317	445.1705027	0.073693544	[M+H]+	5.522	0.624364047	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	C=CCC1=CC(=C(C=C1)O)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O	IJQCJDUCBNKRAY-LTRJMQNCSA-N
1,6,10-Phytatriene-3,5,14,15-tetral	P	C20H36O4	340.26136	341.2687352	0.221037037	[M+H]+	5.94	0.660792561	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC(=CCCC(=CC(CC(C)(C=C)O)O)C)CCC(C(C)(C)O)O	DUKIIUKDKITKSX-NXUKUHPMSA-N
Schaftoside 4'-O-glucoside	P	C32H38O19	726.20074	727.2081688	0.177401626	[M+H]+	5.225	0.597299598	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		-	HMDB0040878	-	-	LMPK12110306	-	C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O)O	RQNICSULQVIVER-NRGCCYQVSA-N
Cyclo-(Leu-Tyr)	P	C15H20N2O3	276.14739	277.1549162	0.819058485	[M+H]+	5.073	0.610054985	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O	KDAHZWKHYACWHQ-XDTLVQLUSA-N
Propanoylagmatine	P	C8H18N4O	186.14806	187.1556109	1.34770581	[M+H]+	1.458	0.503313527	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acid derivatives		-	-	C02581	-	-	-	CCC(=O)NCCCCN=C(N)N	WVTOFVPEEGNUHR-UHFFFAOYSA-N
Dinocton 6	P	C16H22N2O7	354.1427	355.1495209	1.352873172	[M+H]+	6.626	0.51407729	2	C18	Benzenoids	Benzene and substituted derivatives		Nitrobenzenes		-	-	C18922	-	-	-	CC(C)CCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC	ODOSVAWLEGXOPB-UHFFFAOYSA-N
carisoprodol	P	C12H24N2O4	260.17361	261.1810962	0.715496191	[M+H]+	4.99	0.525085252	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		78-44-4	HMDB0014539	C07927	-	-	-	CCCC(C)(COC(=O)N)COC(=O)NC(C)C	OFZCIYFFPZCNJE-UHFFFAOYSA-N
1-Hexadecylamine	P	C16H35N	241.27695	242.2844914	1.000626782	[M+H]+	5.722	0.652564458	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		143-27-1	-	-	-	-	-	CCCCCCCCCCCCCCCCN	FJLUATLTXUNBOT-UHFFFAOYSA-N
12-Demethylmultiorthoquinone	P	C19H18O3	294.12559	295.1329404	0.171193635	[M+H]+	8.209	0.757587857	2	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CC1=C2C=CC3=C(C2=CC(=C1C)O)C(=O)C(=O)C(=C3)C(C)C	OVYJWDSHGYTZSE-UHFFFAOYSA-N
6,8-Di-C-alpha-L-arabinopyranosylapigenin	P	C25H26O13	534.13734	535.1447735	0.249918251	[M+H]+	5.433	0.882118131	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		-	-	-	-	LMPK12110238	-	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O	LDVNKZYMYPZDAI-QXTBDYPJSA-N
Norselic acid C	P	C28H40O3	424.29774	425.3047441	0.697287692	[M+H]+	10.474	0.754121291	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Ergostane steroids		-	-	-	-	LMST01031090	-	CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C(=O)O	JHPMFVKZPIBTMK-PBWAOFFKSA-N
Ajugaciliatin I	P	C27H40O8	492.27232	493.2803352	1.452779563	[M+H]+	7.126	0.928883916	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC=C(C)C(=O)OCC12C(CCCC1(COC(=O)C)O)C(C(CC2O)C)(C)CCC3=CC(=O)OC3	AMVXZRRATHTNNC-PIJHPVSDSA-N
Piptamine(antibiotic)	P	C23H41N	331.3239	332.3307678	1.304597969	[M+H]+	7.465	0.581423088	2	C18	Benzenoids	Benzene and substituted derivatives		Phenylmethylamines		-	-	-	-	-	-	CCCCCCCCCCCCCCCN(C)CC1=CC=CC=C1	YMMNFUJNCOWQRX-UHFFFAOYSA-N
3alpha-Hydroxy-11beta,13-dihydrodeoxymikanolide	P	C15H18O6	294.11034	295.1175823	0.19632033	[M+H]+	6.747	0.577435551	2	C18	Organoheterocyclic compounds	Lactones		Gamma butyrolactones		-	-	-	-	-	-	CC1C2C(CC3(C(O3)CC(C4=CC2OC4=O)O)C)OC1=O	ITFJPAQQKHMDBK-QEPGURRYSA-N
4-(3-AMINO-2-HYDROXYPROPOXY)PHENYLACETAMIDE	P	C11H16N2O3	224.11609	225.1235087	0.529819394	[M+H]+	5.312	0.513130647	2	C18	Benzenoids	Benzene and substituted derivatives		Phenylacetamides		-	-	-	-	-	-	C1=CC(=CC=C1CC(=O)N)OCC(CN)O	UWMXVJVTKRSOPW-UHFFFAOYSA-N
2-aminohexadecanoic acid	P	C16H33NO2	271.25113	272.2583197	0.406477724	[M+H]+	7.247	0.928939989	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		7769-79-1	-	-	-	LMFA01100018	-	CCCCCCCCCCCCCCC(C(=O)O)N	XELWBYCKQCNAGY-UHFFFAOYSA-N
S-Methyl GSH	P	C11H19N3O6S	321.09946	322.1066701	0.2800175	[M+H]+	1.497	0.704178096	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	C11347	-	-	-	CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	QTQDDTSVRVWHMO-BQBZGAKWSA-N
Fortuneanoside K	P	C20H22O10	422.1213	423.1282144	0.913370799	[M+H]+	5.551	0.531610266	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	COC1=C(C(=C2C(=C1)C3=C(C=CC=C3O2)O)OC)OC4C(C(C(C(O4)CO)O)O)O	DAOOAXHBKMQZRM-CTXHMNPMSA-N
Trp Gln Gln	P	C21H28N6O6	460.20703	461.2144639	0.291046638	[M+H]+	6.38	0.51133064	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)N	DQDXHYIEITXNJY-BPUTZDHNSA-N
Musk ambrette	P	C12H16N2O5	268.10592	269.112831	1.450846393	[M+H]+	6.485	0.647158477	2	C18	Benzenoids	Benzene and substituted derivatives		Toluenes		83-66-9	HMDB0254956	C19461	-	-	-	CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]	SUAUILGSCPYJCS-UHFFFAOYSA-N
Jayantinin	P	C20H14O6	350.07904	351.0869755	1.815210868	[M+H]+	5.545	0.696719159	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		-		-	-	-	-	-	-	COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=CC4=C3OC(=O)C=C4)OC	IOLIWNMGVYEBIW-UHFFFAOYSA-N
Haplomyrtin	P	C20H14O7	366.07396	367.0811136	0.399976568	[M+H]+	5.532	0.541133821	2	C18	Lignans, neolignans and related compounds	Arylnaphthalene lignans		-		-	-	-	-	-	-	COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2C4=CC5=C(C=C4)OCO5)O)O	IFYIHGHEIRCOSQ-UHFFFAOYSA-N
Herbimycin B	P	C28H38N2O8	530.26282	531.2692064	1.722898279	[M+H]+	9.388	0.841306629	2	C18	Phenylpropanoids and polyketides	Macrolactams		-		-	-	-	-	-	-	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1)C2=O)C)OC)OC(=O)N)C)C)O)OC	ZRACUXWBSYZVLW-RJDZUQFESA-N
7-Deoxyloganetin	P	C11H16O4	212.10486	213.1125184	1.689633203	[M+H]+	5.518	0.504107932	2	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		-	-	C20790	-	-	-	CC1CCC2C1C(OC=C2C(=O)OC)O	GGFAHFSRIITJIJ-NONSRLQASA-N
4-Hydroxyphenacyl alcohol	P	C8H8O3	152.04735	153.0548337	1.208444882	[M+H]+	0.607	0.851008251	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	HMDB0029657	C13635	map00363;map01120	-	-	C1=CC(=CC=C1C(=O)CO)O	KLAKIAVEMQMVBT-UHFFFAOYSA-N
3',5-Dimethoxy-4-hydroxy-4'-(3,3-dimethylallyl) stilbene	P	C21H24O3	324.17255	325.1804906	1.976094898	[M+H]+	6.215	0.502512323	2	C18	Phenylpropanoids and polyketides	Stilbenes		-		-	-	-	-	-	-	CC(=CCC1=C(C=C(C=C1OC)C=CC2=CC=C(C=C2)O)OC)C	BXJBLAVSDBVABQ-VOTSOKGWSA-N
Montanol	P	C21H36O4	352.26136	353.2682377	1.198838953	[M+H]+	8.983	0.94546969	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	C09137	-	-	-	CC(C)C(=CC(=O)C(C)CCCC1(C(CCC(=CCO)CO1)O)C)C	CFWFJIRDZVFKJB-GRZKGYEASA-N
Pro Glu Ile	P	C16H27N3O6	357.18999	358.1973607	0.198055777	[M+H]+	5.448	0.528601052	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1	WVOXLKUUVCCCSU-ZPFDUUQYSA-N
N-Ethyl-N-Methylcathinone	P	C12H17NO	191.13101	192.1384818	0.899064129	[M+H]+	5.093	0.52903079	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		1157739-24-6	-	-	-	-	-	CCN(C)C(C)C(=O)C1=CC=CC=C1	LOQPFJRCXJZNQV-UHFFFAOYSA-N
Phe Pro Asn	P	C18H24N4O5	376.17467	377.1813063	1.764272868	[M+H]+	5.38	0.587653999	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CC(=O)N)C(=O)O	RVEVENLSADZUMS-IHRRRGAJSA-N
Oxoglutaric acid	P	C5H6O5	146.02152	147.0288869	0.458108367	[M+H]+	2.2	0.723478766	2	C18	Organic acids and derivatives	Keto acids and derivatives		Gamma-keto acids and derivatives		328-50-7	HMDB0000208	C00026	map01063;map01064;map00020;map00340;map00250;map00053;map00040;map00220;map00300;map00660;map00650;map01061;map01062;map01065;map00365;map00471;map00720;map00430;map01060;map00630	-	-	C(CC(=O)O)C(=O)C(=O)O	KPGXRSRHYNQIFN-UHFFFAOYSA-N
Garcinielliptone FA	P	C29H42O2	422.31848	423.3250552	1.716299486	[M+H]+	10.956	0.711367139	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CC(=CCC(CCC(=C)C)C(C(=C)C)C(C)(CC=C(C)C)C(=O)C1=CC(=CC=C1)O)C	MTCPKFHUPWTJSP-HWUUJZMBSA-N
Carteolol	P	C16H24N2O3	292.17869	293.1860092	0.065829972	[M+H]+	4.833	0.73398827	2	C18	Organoheterocyclic compounds	Quinolines and derivatives		Hydroquinolines		51781-06-7	HMDB0014662	C06874	-	-	-	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O	LWAFSWPYPHEXKX-UHFFFAOYSA-N
Arphamenin B	P	C16H24N4O4	336.17976	337.186963	0.288580713	[M+H]+	5.247	0.940966133	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC(=CC=C1CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O)O	RRJCLYMGCZJLBQ-YPMHNXCESA-N
Monamidocin	P	C15H22N4O4	322.16411	323.1714964	0.268092607	[M+H]+	5.166	0.641068574	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)O	UVIGFTRCBVMVNN-RYUDHWBXSA-N
Taxifolin 3-methyl ether	P	C16H14O7	318.07396	319.0815736	0.9858446	[M+H]+	5.126	0.525749682	2	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		-	-	-	-	-	-	COC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	ITWRRUUKFUXICF-HZPDHXFCSA-N
Keyakinin B	P	C22H22O12	478.11113	479.1186801	0.52318511	[M+H]+	5.389	0.624303512	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		-	-	-	-	LMPK12112597	-	COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)C4C(C(C(C(O4)CO)O)O)O	PBYPIFDEBZJDAM-MVMWKIHSSA-N
Harmane	P	C12H10N2	182.0844	183.0920952	2.170297856	[M+H]+	5.431	0.827689743	2	C18	Alkaloids and derivatives	Harmala alkaloids		-		486-84-0	HMDB0035196	-	-	-	-	CC1=NC=CC2=C1NC3=CC=CC=C23	PSFDQSOCUJVVGF-UHFFFAOYSA-N
Flabelline	P	C18H28N2O	288.22016	289.2278346	1.299802984	[M+H]+	5.581	0.561495907	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC1CC2CC(=C3CCCN4C3(C1)C2CCC4)NC(=O)C	QLRULOBLOJIFRC-MJXUCMMTSA-N
brasilidine A	P	C17H16N2	248.13135	249.1383372	1.260577182	[M+H]+	4.617	0.576919747	2	C18	Organoheterocyclic compounds	Indoles and derivatives		N-alkylindoles		-	-	-	-	-	-	CC(=C)C=CC(=CC1=CN(C2=CC=CC=C21)C)C#N	ULSUVNSFRAUVIX-RBDUQRJVSA-N
Cudraflavanone B	P	C20H20O6	356.12599	357.1335521	0.736082244	[M+H]+	5.509	0.693723016	2	C18	Phenylpropanoids and polyketides	Flavonoids		Flavans		-	-	-	-	-	-	CC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=C(C=C(C=C3)O)O)O)C	QMYILUYFNCCEPY-UHFFFAOYSA-N
25R-Spirostan-4-ene-3,6,12-trione	P	C27H36O5	440.25628	441.2634112	0.383468969	[M+H]+	8.592	0.641190935	2	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		-	-	-	-	-	-	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(=O)C6=CC(=O)CCC56C)C)C)OC1	PJNWRUYLFKBOLU-PITALYOGSA-N
Dihydronortoxiferine I	P	C38H40N4	552.3253	553.3322327	0.664983404	[M+H]+	7.291	0.566554447	2	C18	Alkaloids and derivatives	Strychnos alkaloids		-		-	-	-	-	-	-	CC=C1CN2CCC34C2CC1C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CCN1CC9=CC)C1=CC=CC=C16	XISKMNBBUQQBBE-ANUZYNSFSA-N
Crotafuran A	P	C20H16O4	320.10486	321.1122779	0.368170755	[M+H]+	5.7	0.682889173	2	C18	Phenylpropanoids and polyketides	Isoflavonoids		Furanoisoflavonoids		-	-	-	-	-	-	CC(=C)C1=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O	BNHKKFCHFULPFL-YWZLYKJASA-N
His Thr Lys	P	C16H28N6O5	384.21212	385.2203226	2.349320797	[M+H]+	5.7	0.522385745	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC1=CN=CN1)N)O	JUCZDDVZBMPKRT-IXOXFDKPSA-N
ISOEUGENITOL	P	C11H10O4	206.05791	207.0653735	0.793279972	[M+H]+	1.443	0.672488176	2	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		479-06-1	HMDB0029472	-	-	-	-	CC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)O	XSSGQRFNGHRFBC-UHFFFAOYSA-N
Phenylacetylglycine dimethylamide	P	C12H16N2O2	220.12118	221.1287864	1.39198238	[M+H]+	0.566	0.504539328	2	C18	Benzenoids	Benzene and substituted derivatives		Anilides		-	-	C12958	-	-	-	CC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1	KEVKBVWYVMVEBG-UHFFFAOYSA-N
His Pro Asn	P	C15H22N6O5	366.16517	367.1733089	2.290934007	[M+H]+	5.777	0.586304282	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1CC(N(C1)C(=O)C(CC2=CN=CN2)N)C(=O)NC(CC(=O)N)C(=O)O	GNBHSMFBUNEWCJ-DCAQKATOSA-N
Albiflorin	P	C23H28O11	480.16317	481.1714325	2.004523023	[M+H]+	5.396	0.595419	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		39011-90-0	HMDB0248116	C17457	-	-	-	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O	QQUHMASGPODSIW-ICECTASOSA-N
H-PRO-ALA-OH	P	C8H14N2O3	186.10044	187.1078599	0.644369476	[M+H]+	1.425	0.583359677	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		6422-36-2	-	-	-	-	-	CC(C(=O)O)NC(=O)C1CCCN1	FELJDCNGZFDUNR-WDSKDSINSA-N
Sanjoinine G2	P	C30H42N4O5	538.31552	539.3226127	0.385087177	[M+H]+	5.151	0.954583079	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(C(=O)N)NC(=O)C(C(C(C)C)OC1=CC=C(C=C1)C=O)NC(=O)C(CC2=CC=CC=C2)N(C)C	CZLGNKWWWPJGFM-KKASSDGMSA-N
5-hydroxyfuran-2-carboxylic Acid	P	C5H4O4	128.01096	129.0184074	1.151579201	[M+H]+	2.2	0.695318053	2	C18	Organoheterocyclic compounds	Furans		Furoic acid and derivatives		-	-	-	-	-	-	C1=C(OC(=C1)O)C(=O)O	JVUTYZQGCHCOPB-UHFFFAOYSA-N
Creatine ethyl ester	P	C6H13N3O2	159.10078	160.1082516	1.078346153	[M+H]+	2.031	0.509734761	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		15366-32-2	HMDB0250523	-	-	-	-	CCOC(=O)CN(C)C(=N)N	UFUWQSYRGLMLKP-UHFFFAOYSA-N
Dodecanamide	P	C12H25NO	199.19361	200.2008803	0.149233582	[M+H]+	7.792	0.970551107	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		112-01-6	HMDB0251566	C13831	-	LMFA08010001	-	CCCCCCCCCCCC(=O)N	ILRSCQWREDREME-UHFFFAOYSA-N
5-Hydroxytryptophan	P	C11H12N2O3	220.08479	221.0923443	1.155560555	[M+H]+	5.039	0.738774479	2	C18	Organoheterocyclic compounds	Indoles and derivatives		Tryptamines and derivatives		56-69-9	HMDB0000472	C01017	-	-	-	C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N	LDCYZAJDBXYCGN-UHFFFAOYSA-N
9(S)-HOTrE	P	C18H30O3	294.21949	277.2162115	0.07303609	[M+H-H2O]+	7.034	0.886840047	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		89886-42-0	HMDB0247705	C16326	map00592	LMFA02000024	-	CCC=CCC=CC=CC(CCCCCCCC(=O)O)O	RIGGEAZDTKMXSI-MEBVTJQTSA-N
Hymenoflorin	P	C15H20O5	280.13108	281.1382599	0.428640217	[M+H]+	6.747	0.953892028	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	C09480	-	-	-	CC1CC2C(CC3(C1C=CC3=O)C)C(C(=O)O2)(CO)O	CZSKPULURGIUQE-BOLSYAAGSA-N
(3R)-3,21-dihydroxyhenicosanoic acid	P	C21H42O4	358.30831	359.3152675	0.95593623	[M+H]+	10.694	0.901985901	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	-	-	-	-	86289872	C(CCCCCCCCCO)CCCCCCCCC(CC(=O)O)O	IYEIGJVVRFAXMM-HXUWFJFHSA-N
20-hydroxy-fusarin	P	C22H29NO6	403.19949	404.2064833	0.760633234	[M+H]+	6.417	0.801576243	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC=C(CO)C=C(C)C=C(C)C=CC=C(C)C(=O)C12C(O1)C(NC2=O)(CCO)O	ASBKGJSDHSLXIL-AYKBXPPYSA-N
Aminopentol	P	C22H47NO5	405.34542	406.352409	0.767277763	[M+H]+	6.633	0.787712869	2	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	HMDB0248328	C19805	-	-	-	CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)O)O	UWWVLQOLROBFTD-GADKELDLSA-N
Magnoshinin	P	C24H30O6	414.20424	415.2108758	1.603588638	[M+H]+	6.747	0.752807569	2	C18	Lignans, neolignans and related compounds	Aryltetralin lignans		-		86702-02-5	-	C10658	-	-	-	CC1C(C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC	MWJAXRZVJODRGN-FPTDNZKUSA-N
Myxopyronin A	P	C23H31NO6	417.21514	418.2224823	0.101309955	[M+H]+	6.443	0.710028301	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C	UQFNCSLGZUJVQP-JNZIYJEQSA-N
Thr Phe Arg	P	C19H30N6O5	422.22777	423.235398	0.776733484	[M+H]+	5.964	0.638889008	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)O)N)O	WRQLCVIALDUQEQ-UNQGMJICSA-N
Epilumaflavanone A	P	C30H32O6	488.21989	489.2264938	1.425934001	[M+H]+	6.407	0.792952433	2	C18	Phenylpropanoids and polyketides	Flavonoids		Pyranoflavonoids		-	-	-	-	LMPK12140157	-	CC1=C(C2=C(C3=C1OC4=C(C3C(C)C)C(=O)C(C(=O)C4(C)C)(C)C)OC(CC2=O)C5=CC=CC=C5)O	OPEYJCQUCFYYHO-MOPGFXCFSA-N
Diacylglycerol(16:1/18:2)	P	C37H66O5	590.49102	591.4979454	0.634336412	[M+H]+	8.787	0.739694666	2	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		-	HMDB0007132	-	-	LMGL02010031	-	CCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC	BHGPPCIWDXQOMA-IXDOJJAKSA-N
Casteloside B	P	C26H38O13	558.23124	559.2377089	1.488852788	[M+H]+	5.709	0.52364615	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(C5O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O	NXZXPYYKGQCDRO-CXGAXAQUSA-N
Kankanoside C	P	C15H25ClO10	400.11363	401.1219236	2.483340965	[M+H]+	5.537	0.513786475	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	-	-	-	-	-	C1C2CC(OC(C2C(C1O)(CO)O)OC3C(C(C(C(O3)CO)O)O)O)Cl	PUHFWRUOXJAPDN-AGVMVRSDSA-N
methyl 3,5-di-O-caffeoyl quinate	P	C26H26O12	530.14243	531.1488646	1.632465041	[M+H]+	5.505	0.580826739	2	C18	Organic oxygen compounds	Organooxygen compounds		Alcohols and polyols		-	HMDB0253617	-	-	-	10075681	COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O	VEBNYMXKXIIGFX-IYVYCCGLSA-N
Arg-OEt	P	C8H18N4O2	202.14298	203.1505498	1.334471932	[M+H]+	4.664	0.79205256	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	C01404	-	-	-	CCOC(=O)C(CCCN=C(N)N)N	AKGWUHIOEVNNPC-LURJTMIESA-N
Maltotriose	P	C18H32O16	504.16904	527.15853	0.575182861	[M+Na]+	4.807	0.887763511	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		1109-28-0	HMDB0001262	C01835	map04973;map02010	-	-	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-DZOUCCHMSA-N
Ammodendrine	P	C12H20N2O	208.15756	209.1651404	1.347070315	[M+H]+	5.09	0.504727129	2	C18	Organoheterocyclic compounds	Pyridines and derivatives		Hydropyridines		-	-	C10125	-	-	-	CC(=O)N1CCCC(=C1)C2CCCCN2	APKLQIQRPUDADG-GFCCVEGCSA-N
Prolyldiketopiperazine B	P	C12H20N2O2	224.15248	225.1601277	1.551355997	[M+H]+	5.365	0.604747477	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)CCC1C(=O)N2CCCC2C(=O)N1	IGZIEGLOLSUNTO-VHSXEESVSA-N
Gliovictin	P	C16H22N2O3S2	354.10719	355.1138718	1.745750715	[M+H]+	5.109	0.600489098	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CN1C(=O)C(N(C(=O)C1(CC2=CC=CC=C2)SC)C)(CO)SC	WXIJHVRXTHDGKV-HZPDHXFCSA-N
Cerbinal	P	C11H8O4	204.04226	205.0503424	3.834688162	[M+H]+	5.984	0.506755017	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	COC(=O)C1=COC=C2C1=CC=C2C=O	PNHQFFOWCUDBPX-UHFFFAOYSA-N
Choline sulfate	P	C5H13NO4S	183.05653	184.0639491	0.650537181	[M+H]+	1.344	0.845866797	2	C18	Organic acids and derivatives	Organic sulfuric acids and derivatives		Sulfuric acid esters		-	HMDB0250194	C00919	map02010	-	-	C[N+](C)(C)CCOS(=O)(=O)[O-]	WXCQAWGXWVRCGP-UHFFFAOYSA-N
8H-cyclopenta[a]acenaphthylene	P	C15H10	190.07825	191.085571	0.110510071	[M+H]+	7.519	0.701751256	2	C18	Benzenoids	Naphthalenes		-		-	-	-	-	-	-	C1C=C2C(=C1)C3=CC=CC4=C3C2=CC=C4	AISVOBZYODPANH-UHFFFAOYSA-N
Irisoquin	P	C25H42O4	406.30831	407.315278	0.817070291	[M+H]+	10.461	0.658526144	2	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O	VOJSRSKBOJBZEK-UHFFFAOYSA-N
(3R)-Vestitol 7-O-glucoside	P	C22H26O9	434.15769	435.1652442	0.585543967	[M+H]+	5.561	0.60600146	2	C18	Phenylpropanoids and polyketides	Isoflavonoids		Isoflavonoid O-glycosides		-	-	-	-	-	-	COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)O	NJODPRHPJQYTHX-NOIBPXHHSA-N
Quinapril	P	C25H30N2O5	438.21547	439.222037	1.672624353	[M+H]+	9.893	0.507025	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		85441-61-8	HMDB0015019	C07398	-	-	-	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O	JSDRRTOADPPCHY-HSQYWUDLSA-N
1-MeO-I3CH2NH2	P	C10H12N2O	176.09496	177.1024333	0.984173465	[M+H]+	4.913	0.730487732	2	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		-	-	-	-	-	-	CON1C=C(C2=CC=CC=C21)CN	GAHLHXRCZDVQSW-UHFFFAOYSA-N
Maggiemycin	P	C22H18O9	426.09509	427.102516	0.295650633	[M+H]+	5.351	0.72876691	2	C18	Benzenoids	Naphthacenes		Tetracenequinones		-	-	-	-	-	-	CCC1(CC(=O)C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O	FCUPTGDGQULLKX-KSFYIVLOSA-N
Malvone A	P	C12H10O5	234.05282	235.0603731	1.081285353	[M+H]+	5.595	0.683889377	2	C18	Benzenoids	Naphthalenes		Naphthoquinones		-	-	-	-	-	-	CC1=C(C(=O)C2=C(C1=O)C=CC(=C2O)O)OC	OIOGANSTEUPDQT-UHFFFAOYSA-N
N,N'-Dicyclohexylurea	P	C13H24N2O	224.18886	225.1962552	0.424599487	[M+H]+	6.577	0.509719092	2	C18	Organic acids and derivatives	Organic carbonic acids and derivatives		Ureas		2387-23-7	HMDB0244166	-	-	-	-	C1CCC(CC1)NC(=O)NC2CCCCC2	ADFXKUOMJKEIND-UHFFFAOYSA-N
N-Acetyl-leucyl-leucine	P	C14H26N2O4	286.18926	287.1967443	0.643924531	[M+H]+	5.332	0.600837924	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	C11333	-	-	-	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C	SQGBTKIDTKOYMS-UHFFFAOYSA-N
Hypochoeroside E	P	C25H32O11	508.19447	509.2012225	1.07726785	[M+H]+	5.591	0.527675107	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC1CC(C2C(C3C1C(=O)C=C3COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C)OC(=O)C(=C)C	RKPATASICKPCLN-JCRQBGIYSA-N
Shermilamine D	P	C21H20N4OS	376.13578	377.1429319	0.393817584	[M+H]+	4.981	0.578558322	2	C18	Organoheterocyclic compounds	Quinolines and derivatives		Benzoquinolines		-	-	-	-	-	-	CN(C)CCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2	GNFZXVRWYHFYNY-UHFFFAOYSA-N
Naphthgeranin E	P	C20H16O7	368.08961	369.0963979	1.39125771	[M+H]+	5.608	0.580656042	2	C18	Organoheterocyclic compounds	Naphthopyrans		Naphthopyranones		-	-	-	-	-	-	CC1(C2=C(C=C(C(=C2)O)CO)C3=C(O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)C	ICTWTPJJRPUOMP-UHFFFAOYSA-N
FENSPIRIDE	P	C15H20N2O2	260.15248	261.1601194	1.304701604	[M+H]+	0.557	0.599976119	2	C18	Organoheterocyclic compounds	Azaspirodecane derivatives		-		8/7/5053	HMDB0252224	-	-	-	-	C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3	FVNFBBAOMBJTST-UHFFFAOYSA-N
2,2-Dimethyl-6-(1-hydroxyethyl)chroman-4-one	P	C13H16O3	220.10995	221.1173642	0.518652719	[M+H]+	10.476	0.566151549	2	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	-	-	-	-	-	c1cc(cc2c1OC(CC2=O)(C)C)[C@H](O)C	PXOSMMQRWXMSBG-UHFFFAOYNA-N
His His	P	C12H16N6O3	292.12839	293.1359744	0.973513009	[M+H]+	5.915	0.824790191	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=C(NC=N1)CC(C(=O)NC(CC2=CN=CN2)C(=O)O)N	SGCGMORCWLEJNZ-UWVGGRQHSA-N
Pro Pro Arg	P	C16H28N6O4	368.2172	369.2249907	1.332537967	[M+H]+	6.019	0.590630938	2	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1CC(NC1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O	JLMZKEQFMVORMA-SRVKXCTJSA-N
Mussaenoside	P	C17H26O10	390.1526	391.1605469	1.658087056	[M+H]+	5.342	0.584183152	2	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		64421-27-8	-	-	-	-	-	CC1(CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O	XBGJTRDIWPEIMG-DUMNYRKASA-N
Gymnasterone D	P	C28H38O2	406.28718	407.2943683	0.275013066	[M+H]+	10.465	0.800019932	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Ergostane steroids		-	-	-	-	LMST01031194	-	CC(C)C(C)C=CC(C)C1CC(=O)C2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C	GQXHQDCLIABAJK-FYQXRWMHSA-N
Gymnasterone C	P	C28H40O2	408.30283	409.3097562	0.915532782	[M+H]+	10.43	0.733846841	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Ergostane steroids		-	-	-	-	-	-	CC(C)C(C)C=CC(C)C1CC(=O)C2=C3C=CC4=CC(CCC4(C3CCC12C)C)O	XRXZKBAAJAKIMB-AXOAYYPZSA-N
Delta(1,7)-dafachronic acid	P	C27H40O3	412.29774	413.3049898	0.121767944	[M+H]+	10.859	0.689708859	2	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Bile acids, alcohols and derivatives		-	-	-	-	LMST04030223	-	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2=CCC4C3(C=CC(=O)C4)C)C	ZDKITBVZRSMXSV-OBRBSRNPSA-N
3-O-Angeloylsenecioodontol	P	C25H32O6	428.21989	429.2270625	0.297783043	[M+H]+	7.066	0.598526134	2	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC=C(C)C(=O)OC1=C(C(=CC(=C1C)O)C(=C)C(CC=C(C)C)OC(=O)C(=CC)C)O	XUBMZAWDQXOIGJ-DOVREZPQSA-N
7-methoxy-4-methylcoumarin	P	C11H10O3	190.063	191.0708428	2.856125648	[M+H]+	0.579	0.594153212	2	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		-		2555-28-4	-	-	-	-	-	CC1=CC(=O)OC2=C1C=CC(=C2)OC	UDFPKNSWSYBIHO-UHFFFAOYSA-N
Agecorynin B	P	C21H22O9	418.12639	419.133941	0.600278134	[M+H]+	5.585	0.60378272	2	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		-	-	-	-	-	-	COC1=CC(=CC2=C1OCO2)C3CC(=O)C4=C(O3)C(=C(C(=C4OC)OC)OC)OC	PKKWZACWYPOGSA-LBPRGKRZSA-N
20-Deoxyingenol	P	C20H28O4	332.19876	315.1951463	0.944458167	[M+H-H2O]+	10.468	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		54706-99-9	-	-	-	-	-	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)C	FOSYZKSOJUQLTD-UHFFFAOYSA-N
Regaloside B	P	C20H26O11	442.14751	465.1371693	1.038759406	[M+Na]+	5.179	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Glycosylglycerols		114420-67-6	-	-	-	-	5459143	CC(=O)OCC(COC(=O)C=CC1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O	YQKQOLPNKNHLBO-KRJCNZRASA-N
Sophocarpine	P	C15H22N2O	246.17321	269.1623131	0.393507096	[M+Na]+	7.359	-	3	C18	Alkaloids and derivatives	Lupin alkaloids		Matrine alkaloids		6483-15-4	HMDB0258379	-	-	-	115269	C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4	AAGFPTSOPGCENQ-JLNYLFASSA-N
Hecogenin acetate	P	C29H44O5	472.31887	495.3083631	0.620551512	[M+Na]+	10.42	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		915-35-5	-	-	-	-	101906	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1	CVKZWRTYHCDWTE-RSEFXUKDSA-N
Praeruptorin E	P	C24H28O7	428.18351	451.1725209	0.441732048	[M+Na]+	6.314	-	3	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Pyranocoumarins		78478-28-1	-	-	-	-	-	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C	UFUVJROSOIXJGR-WLISBCLRSA-N
Cimiracemoside D	P	C37H58O11	678.39792	701.386731	0.573430224	[M+Na]+	5.629	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroidal glycosides		290821-39-5	-	-	-	-	70698290	CC1CC2C(OC3(C1C4(C(CC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)OC(=O)C)C)O2)C(C)(C)O	HZIBYJCDCHVSPK-RKUDFBBFSA-N
Ambroxide	P	C16H28O	236.21401	219.2109442	0.991363298	[M+H-H2O]+	7.81	-	3	C18	Organoheterocyclic compounds	Naphthofurans		-		6790-58-5	HMDB0036831	-	-	-	10857465	CC1(CCCC2(C1CCC3(C2CCO3)C)C)C	YPZUZOLGGMJZJO-LQKXBSAESA-N
Genipin 1-beta-D-gentiobioside	P	C23H34O15	550.18978	573.1795642	1.061818871	[M+Na]+	5.245	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		29307-60-6	-	C16965	-	LMPR0102070060	-	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O	FYZYXYLPBWLLGI-AUOPOVQUSA-N
Oxysophocarpine	P	C15H22N2O2	262.16813	285.156692	2.433541941	[M+Na]+	7.79	-	3	C18	Benzenoids	Benzene and substituted derivatives		Halobenzenes		26904-64-3	HMDB0256022	-	-	-	-	C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-]	LZAUBUPIIYXBGV-UHFFFAOYSA-N
N-(3-Oxooctanoyl)-DL-homoserine lactone	P	C12H19NO4	241.13141	259.1654144	0.847718035	[M+NH4]+	4.85	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		106983-27-1	-	-	-	-	-	CCCCCC(=O)CC(=O)NC1CCOC1=O	FXCMGCFNLNFLSH-UHFFFAOYSA-N
Picrotoxinin	P	C15H16O6	292.09469	315.0843537	1.587388244	[M+Na]+	5.889	-	3	C18	Organoheterocyclic compounds	Furopyrans		-		17617-45-7	HMDB0240274	C09529	map07230	LMPR0103540001	31306	[H][C@@]12OC(=O)[C@@]34OC3C[C@@](O)(C3[C@@H](C1OC3=O)C(C)=C)[C@@]24C	PIMZUZSSNYHVCU-LJGWEWMTSA-N
Aleuritic acid	P	C16H32O5	304.22498	327.21433	0.493041978	[M+Na]+	6.004	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		533-87-9	-	-	-	LMFA01050101	-	C(CCCC(C(CCCCCCO)O)O)CCCC(=O)O	MEHUJCGAYMDLEL-CABCVRRESA-N
Oxypaeoniflorin	P	C23H28O12	496.15808	519.1482448	1.944517229	[M+Na]+	5.314	-	3	C18	Organosulfur compounds	Thioethers		Aryl thioethers		39011-91-1	HMDB0256018	-	-	-	-	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O	KNPNZGIUDBEIDZ-UHFFFAOYSA-N
Nortropine	P	C7H13NO	127.09971	128.1072018	1.509076181	[M+H]+	0.688	-	3	C18	Alkaloids and derivatives	Tropane alkaloids		-		538-09-0	HMDB0031667	-	-	-	68147	OC1CC2CCC(C1)N2	YYMCYJLIYNNOMK-UHFFFAOYSA-N
Sauchinone	P	C20H20O6	356.12599	379.1156144	1.191631172	[M+Na]+	5.732	-	3	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		177931-17-8	HMDB0257508	-	-	-	11725801	CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5	GMTJIWUFFXGFHH-WPAOEJHSSA-N
Dihydrosinapyl alcohol	P	C11H16O4	212.10486	235.0943427	1.332869761	[M+Na]+	5.52	-	3	C18	Organoheterocyclic compounds	Diazanaphthalenes		Benzodiazines		20736-25-8	-	-	-	-	-	COC1=CC(=CC(=C1O)OC)CCCO	ZZCPXQKWVPJNSJ-UHFFFAOYSA-N
Quercetin 3-O-beta-D-(6''-p-coumaroyl)glucopyranosyl(1-->2)-alpha-L-rhamnopyranoside	P	C36H36O18	756.19017	779.1798275	0.604991234	[M+Na]+	5.318	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		143061-65-8	-	-	-	LMPK12112219	-	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O)O	LSMKTLJKBSXMMR-WLKGHKDFSA-N
2-Amino-4-methoxyphenol	P	C7H9NO2	139.06333	122.0603471	2.28038237	[M+H-H2O]+	0.843	-	3	C18	Benzenoids	Phenols		Cresols		20734-76-3	-	-	-	-	-	COC1=CC(=C(C=C1)O)N	ZMXYNJXDULEQCK-UHFFFAOYSA-N
Isopropyl ferulate	P	C13H16O4	236.10486	259.0939839	0.322280808	[M+Na]+	6.651	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		59831-94-6	-	-	-	-	-	CC(C)OC(=O)C=CC1=CC(=C(C=C1)O)OC	KBTWMQRNUHIETA-FNORWQNLSA-N
Coronaridine	P	C21H26N2O2	338.19943	361.1885085	0.359273199	[M+Na]+	8.246	-	3	C18	Alkaloids and derivatives	Ibogan-type alkaloids		-		467-77-6	-	C09139	-	-	6426909	CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	NVVDQMVGALBDGE-PZXGUROGSA-N
Mulberroside F	P	C26H30O14	566.16356	589.1531654	0.716025357	[M+Na]+	5.523	-	3	C18	Phenylpropanoids and polyketides	2-arylbenzofuran flavonoids		-		193483-95-3	HMDB0040126	-	-	-	72683289	OCC1OC(OC2=CC3=C(C=C(O3)C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O	YPMOTUXWPXDQDJ-UHFFFAOYSA-N
N-Benzoyl-(2R,3S)-3-phenylisoserine	P	C16H15NO4	285.10011	303.1344088	1.749661633	[M+NH4]+	7.054	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		132201-33-3	-	-	-	-	-	C1=CC=C(C=C1)C(C(C(=O)O)O)NC(=O)C2=CC=CC=C2	HYJVYOWKYPNSTK-UONOGXRCSA-N
Ganoderic acid G	P	C30H44O8	532.30362	555.2929492	0.242638017	[M+Na]+	9.039	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		98665-22-6	HMDB0035985	-	-	-	73657193	CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O	BPJPBLZKOVIJQD-UHFFFAOYSA-N
Anisomycin	P	C14H19NO4	265.13141	266.1386493	0.228875741	[M+H]+	7.132	-	3	C18	Benzenoids	Phenol ethers		Anisoles		22862-76-6	HMDB0243530	C11281	-	-	2199	COC1=CC=C(CC2NCC(O)C2OC(C)=O)C=C1	YKJYKKNCCRKFSL-UHFFFAOYSA-N
(E)-5-O-Cinnamoylquinic acid	P	C16H18O7	322.10525	345.0942575	0.597588835	[M+Na]+	2.14	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Alcohols and polyols		6470-68-4	-	-	-	-	-	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=CC=C2)O)O	WTMHIVNZOSRKJU-VIUXVBALSA-N
Xylotetraose	P	C20H34O17	546.17961	569.1688247	0.026978603	[M+Na]+	4.725	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		22416-58-6	-	-	-	-	-	C1C(C(C(C(O1)OC2COC(C(C2O)O)OC3COC(C(C3O)O)OC(CO)C(C(C=O)O)O)O)O)O	KPTPSLHFVHXOBZ-BIKCPUHGSA-N
Lawsone	P	C10H6O3	174.0317	175.0391132	0.65037203	[M+H]+	4.781	-	3	C18	Benzenoids	Naphthalenes		Naphthoquinones		83-72-7	HMDB0253997	C10368	-	-	6755	OC1=CC(=O)C(=O)C2=CC=CC=C12	WVCHIGAIXREVNS-UHFFFAOYSA-N
Ethyl linoleate	P	C20H36O2	308.27153	309.2788558	0.083736776	[M+H]+	10.259	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		544-35-4	HMDB0252048	D01590	-	-	-	CCCCCC=CCC=CCCCCCCCC(=O)OCC	FMMOOAYVCKXGMF-UHFFFAOYSA-N
Calceolarioside B	P	C23H26O11	478.14751	501.1365178	0.401884046	[M+Na]+	6.195	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		105471-98-5	-	-	-	-	-	C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O)O	LFKQVVDFNHDYNK-FOXCETOMSA-N
9-Methoxycanthin-6-one	P	C15H10N2O2	250.07423	273.0626142	3.262190918	[M+Na]+	5.463	-	3	C18	Alkaloids and derivatives	Indolonaphthyridine alkaloids		-		74991-91-6	-	-	-	-	9881423	COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=NC=C3	OWCRARVHWCCRAG-UHFFFAOYSA-N
Lobetyolin	P	C20H28O8	396.17842	419.1668418	1.964219172	[M+Na]+	6.306	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acyl glycosides		129277-38-9	HMDB0254141	-	-	-	372976	CC=CC#CC#CC(O)C(OC1OC(CO)C(O)C(O)C1O)C=CCCCO	MMMUDYVKKPDZHS-UHFFFAOYSA-N
Ethyl cinnamate	P	C11H12O2	176.08373	199.0730648	0.765751685	[M+Na]+	6.212	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Cinnamic acid esters		103-36-6	HMDB0033834	C06359	-	-	5284656	CCOC(=O)C=C/C1=CC=CC=C1	KBEBGUQPQBELIU-HJWRWDBZSA-N
Dendrobine	P	C16H25NO2	263.18853	286.1778124	0.312924097	[M+Na]+	7.076	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		-		2115-91-5	-	C09943	-	-	-	CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C	RYAHJFGVOCZDEI-UFFNCVEVSA-N
Picrinine	P	C20H22N2O3	338.16304	361.1527076	1.382762247	[M+Na]+	7.359	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Pyridoindoles		4684-32-6	HMDB0256537	-	-	-	-	CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)C(=O)OC	BDXYPHKGNUGUFG-UHFFFAOYSA-N
Dehydrocorydaline	P	C22H24NO4+	366.17053	366.1692391	2.10537842	[M+H]+	4.844	-	3	C18	Alkaloids and derivatives	Protoberberine alkaloids and derivatives		-		30045-16-0	-	C17790	-	-	-	CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC	RFKQJTRWODZPHF-UHFFFAOYSA-N
Songorine	P	C22H31NO3	357.23039	340.2273313	0.675541669	[M+H-H2O]+	5.709	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		509-24-0	-	C08707	-	-	-	CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C	CBOSLVQFGANWTL-DVPYZRQCSA-N
Ophiopogonanone A	P	C18H16O6	328.09469	311.0905659	2.511801133	[M+H-H2O]+	1.977	-	3	C18	Phenylpropanoids and polyketides	Homoisoflavonoids		Homoisoflavans		75239-63-3	-	C17475	-	-	-	CC1=C(C2=C(C=C1O)OCC(C2=O)CC3=CC4=C(C=C3)OCO4)O	QBRLTNYECODTFP-UHFFFAOYSA-N
Rupestonic acid	P	C15H20O3	248.14124	231.1383789	1.768619755	[M+H-H2O]+	5.562	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		83161-56-2	-	-	-	-	-	CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)O	ZFHSKBJBODQVBX-AXTRIDKLSA-N
Diffractaic acid	P	C20H22O7	374.13655	397.1264506	1.872641032	[M+Na]+	5.614	-	3	C18	Phenylpropanoids and polyketides	Depsides and depsidones		-		436-32-8	-	-	-	-	-	CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC	MIJKZXWOOXIEEU-UHFFFAOYSA-N
Phenazine-1-carboxylic acid	P	C13H8N2O2	224.05858	207.0543158	4.303245973	[M+H-H2O]+	4.759	-	3	C18	Organoheterocyclic compounds	Diazanaphthalenes		Benzodiazines		2538-68-3	-	C21442	-	-	-	C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O	JGCSKOVQDXEQHI-UHFFFAOYSA-M
Diacetoxy-6-gingerdiol	P	C21H32O6	380.21989	403.2091709	0.212893862	[M+Na]+	6.223	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohol esters		143615-75-2	HMDB0040568	-	-	-	143615-75-2	CCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C	PXBFKEHWQRAQQD-RBUKOAKNSA-N
alpha-Arbutin	P	C12H16O7	272.08961	295.0791213	1.144246375	[M+Na]+	2.746	-	3	C18	Alkaloids and derivatives	-		-		84380-01-8	-	C12079	-	-	-	C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O	DNJFTXKSFAMXQF-UHFFFAOYSA-N
Guvacine	P	C6H9NO2	127.06333	128.070835	1.61315204	[M+H]+	0.696	-	3	C18	Alkaloids and derivatives	-		-		6027-91-4	-	C10149	-	-	3532	C1CNCC(=C1)C(=O)O	QTDZOWFRBNTPQR-UHFFFAOYSA-N
L-Allothreonine	P	C4H9NO3	119.05824	120.0657251	1.554834071	[M+H]+	1.331	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		28954-12-3	HMDB0004041	C05519	map00260;map01100	-	99289	C[C@H](O)[C@H](N)C(O)=O	AYFVYJQAPQTCCC-HRFVKAFMSA-N
Sisomicin	P	C19H37N5O7	447.2693	470.2585717	0.160261053	[M+Na]+	6.576	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		53179-09-2	-	C00494	-	-	-	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O	URWAJWIAIPFPJE-YFMIWBNJSA-N
Senecionine	P	C18H25NO5	335.17327	358.1628615	1.167925676	[M+Na]+	5.581	-	3	C18	Phenylpropanoids and polyketides	Macrolides and analogues		-		130-01-8	HMDB0242680	C06176	map00960;map01064;map01110	-	254855	CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23	HKODIGSRFALUTA-UHFFFAOYSA-N
Stachydrine	P	C7H13NO2	143.09463	126.0915354	1.435120535	[M+H-H2O]+	2.227	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		4136-37-2	HMDB0004827	C10172	-	-	115244	C[N+]1(C)CCC[C@H]1C([O-])=O	CMUNUTVVOOHQPW-LURJTMIESA-N
Tricaprilin	P	C27H50O6	470.36074	493.3492966	1.367951071	[M+Na]+	11.121	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Triradylcglycerols		538-23-8	HMDB0011187	C13044	-	-	10850	[H]C(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)OC(=O)CCCCCCC	VLPFTAMPNXLGLX-UHFFFAOYSA-N
Vardenafil	P	C23H32N6O4S	488.22058	511.2092446	1.096701223	[M+Na]+	8.054	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzenesulfonamides		224785-90-4	HMDB0015000	D08668	-	-	110634	CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1	SECKRCOLJRRGGV-UHFFFAOYSA-N
Retinoic acid	P	C20H28O2	300.20893	323.1981948	0.215872073	[M+Na]+	8.098	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Retinoids		302-79-4	HMDB0001852	C00777	map04659;map05200;map05223;map01100;map05226;map05222;map04672;map00830	LMPR01090019	444795	CC(C=CC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O	SHGAZHPCJJPHSC-YCNIQYBTSA-N
Sulfadoxine	P	C12H14N4O4S	310.07358	311.0801627	2.313397391	[M+H]+	6.874	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzenesulfonamides		2447-57-6	HMDB0015413	C07630	-	-	17134	COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC	PJSFRIWCGOHTNF-UHFFFAOYSA-N
5,6-Dihydrouridine	P	C9H14N2O6	246.08519	229.0817286	0.655933427	[M+H-H2O]+	1.428	-	3	C18	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides		-		5/4/5627	HMDB0000497	-	-	-	94312	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O	ZPTBLXKRQACLCR-XVFCMESISA-N
Ketotifen	P	C19H19NOS	309.11874	310.1256935	1.120865312	[M+H]+	6.868	-	3	C18	Organoheterocyclic compounds	Cycloheptathiophenes		-		34580-14-8	HMDB0015056	D01332	-	-	3827	CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12	ZCVMWBYGMWKGHF-UHFFFAOYSA-N
H-Val-Tyr-OH	P	C14H20N2O4	280.14231	303.1318577	1.241237202	[M+Na]+	5.117	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		3061-91-4	HMDB0029139	-	-	-	7009554	CC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	VEYJKJORLPYVLO-RYUDHWBXSA-N
Ethyl nonanoate	P	C11H22O2	186.16198	209.1512352	0.296585559	[M+Na]+	6.196	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		123-29-5	HMDB0040193	-	-	LMFA07010878	31251	CCCCCCCCC(=O)OCC	BYEVBITUADOIGY-UHFFFAOYSA-N
Stearoylethanolamide	P	C20H41NO2	327.31373	350.3028984	0.096609201	[M+Na]+	10.41	-	3	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		111-57-9	HMDB0013078	-	-	LMFA08040051	27902	CCCCCCCCCCCCCCCCCC(=O)NCCO	OTGQIQQTPXJQRG-UHFFFAOYSA-N
Biotin	P	C10H16N2O3S	244.08816	267.0776072	1.01272167	[M+Na]+	4.889	-	3	C18	Organoheterocyclic compounds	Biotin and derivatives		-		58-85-5	HMDB0000030	C00120	map00780;map01100;map04977;map02010	-	171548	[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2	YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Methyldopa	P	C10H13NO4	211.08446	234.0741708	2.41985166	[M+Na]+	5.415	-	3	C18	Phenylpropanoids and polyketides	Phenylpropanoic acids		-		41372-08-1	HMDB0011754	D00405	-	-	38853	C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O	CJCSPKMFHVPWAR-JTQLQIEISA-N
CV1808	P	C16H18N6O4	358.13895	359.1461869	0.176293704	[M+H]+	5.019	-	3	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		53296-10-9	HMDB0001069	-	-	-	1585	NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC(NC2=CC=CC=C2)=N1	SCNILGOVBBRMBK-UHFFFAOYSA-N
L-SelenoMethionine	P	C5H11NO2Se	196.9955	219.9851619	2.344839831	[M+Na]+	1.697	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		3211-76-5	HMDB0003966	C05335	map00450	-	105024	C[Se]CC[C@H](N)C(O)=O	RJFAYQIBOAGBLC-BYPYZUCNSA-N
Sarsasapogenin	P	C27H44O3	416.32904	439.3182973	0.137722833	[M+Na]+	10.674	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		126-19-2	HMDB0030024	C03963	-	LMST01080007	92095	[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2	GMBQZIIUCVWOCD-WWASVFFGSA-N
Dipeptide 2	P	C16H21N3O3	303.15829	304.1658156	0.744207265	[M+H]+	5.38	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		24587-37-9	HMDB0029138	-	-	-	168182	CC(C)[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	LZDNBBYBDGBADK-KBPBESRZSA-N
Nootkatone	P	C15H22O	218.16706	201.1640385	1.276711003	[M+H-H2O]+	0.391	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		4674-50-4	HMDB0013687	C17914	-	-	20797	CC1CC(=O)C=C2CCC(CC12C)C(C)=C	WTOYNNBCKUYIKC-UHFFFAOYSA-N
Tectorigenin	P	C16H12O6	300.06339	323.0526563	0.221116115	[M+Na]+	6.114	-	3	C18	Phenylpropanoids and polyketides	Isoflavonoids		Isoflav-2-enes		548-77-6	HMDB0042024	C10534	-	LMPK12050385	5281811	COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O	OBBCRPUNCUPUOS-UHFFFAOYSA-N
Sclareolide	P	C16H26O2	250.19328	273.1825522	0.288656346	[M+Na]+	8.068	-	3	C18	Organoheterocyclic compounds	Naphthofurans		-		564-20-5	HMDB0035293	-	-	-	61129	CC12CCC3C(C)(C)CCCC3(C)C1CC(=O)O2	IMKJGXCIJJXALX-UHFFFAOYSA-N
Guaijaverin	P	C20H18O11	434.08492	457.0746048	1.116858729	[M+Na]+	5.224	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		22255-13-6	HMDB0033795	-	-	LMPK12112168	10252339	OC[C@@H]1O[C@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O	BDCDNTVZSILEOY-BQCJVYABSA-N
Glucosamine 6-sulfate	P	C6H13NO8S	259.03619	277.0690229	3.733605127	[M+NH4]+	5.55	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		91674-26-9	HMDB0000592	-	-	-	72361	N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O	MTDHILKWIRSIHB-QZABAPFNSA-N
Omeprazole sulfone	P	C17H19N3O4S	361.10963	384.098523	0.850121701	[M+Na]+	5.115	-	3	C18	Organoheterocyclic compounds	Benzimidazoles		Sulfinylbenzimidazoles		88546-55-8	HMDB0014012	-	-	-	145900	COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC1=NC=C(C)C(OC)=C1C	IXEQEYRTSRFZEO-UHFFFAOYSA-N
Alimemazine	P	C18H22N2S	298.15037	299.1586434	3.26487084	[M+H]+	4.952	-	3	C18	Organoheterocyclic compounds	Benzothiazines		Phenothiazines		4330-99-8	HMDB0015376	C07172	-	-	-	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	ZZHLYYDVIOPZBE-UHFFFAOYSA-N
Bixin	P	C25H30O4	394.21441	377.2120154	2.29669383	[M+H-H2O]+	10.278	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		6983-79-5	HMDB0035317	C08582	-	LMPR01070210	5281226	COC(=O)C=CC(C)=C/C=C/C(/C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)=O	RAFGELQLHMBRHD-SLEZCNMESA-N
3,3',4',5,6,7,8-heptamethoxyflavone	P	C22H24O9	432.14203	455.1318422	1.416672454	[M+Na]+	5.623	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		1178-24-1	HMDB0037689	-	-	LMPK12113345	150893	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	SSXJHQZOHUYEGD-UHFFFAOYSA-N
Dehydroevodiamine	P	C19H15N3O	301.12151	302.1294193	2.023351703	[M+H]+	4.89	-	3	C18	Organoheterocyclic compounds	Diazanaphthalenes		Benzodiazines		111664-82-5	HMDB0250954	-	-	-	9817839	CN1C2=CC=CC=C2C(=O)N2CCC3=C4C=CC=CC4=NC3=C12	VXHNSVKJHXSKKM-UHFFFAOYSA-N
Perindoprilat	P	C17H28N2O5	340.19982	341.2064653	1.924324081	[M+H]+	8.356	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		95153-31-4	HMDB0060574	C21517	-	-	72022	CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(O)=O	ODAIHABQVKJNIY-PEDHHIEDSA-N
(rel)-beta-Tocopherol	P	C28H48O2	416.36543	439.354555	0.180088774	[M+Na]+	9.077	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Quinone and hydroquinone lipids		148-03-8	HMDB0006335	C14152	map00130;map01100;map01110	-	6857447	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=CC(C)=C2O1	WGVKWNUPNGFDFJ-DQCZWYHMSA-N
Oleuropein	P	C25H32O13	540.1843	563.1740881	1.088767156	[M+Na]+	5.389	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		32619-42-4	HMDB0035872	C09794	-	-	5281544	[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC	RFWGABANNQMHMZ-ZCHJGGQASA-N
Moracin C	P	C19H18O4	310.12051	333.1094686	0.778444847	[M+Na]+	6.27	-	3	C18	Phenylpropanoids and polyketides	2-arylbenzofuran flavonoids		-		69120-06-5	HMDB0033310	-	-	-	155248	CC(C)=CCC1=C(O)C=C(C=C1O)C1=CC2=CC=C(O)C=C2O1	ZTGHWUWBQNCCOH-UHFFFAOYSA-N
Spathulenol	P	C15H24O	220.18272	203.1796488	1.039063788	[M+H-H2O]+	9.354	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		6750-60-3	HMDB0036420	-	-	-	92231	[H][C@@]12CC[C@](C)(O)[C@@]1([H])[C@H]1[C@@H](CCC2=C)C1(C)C	FRMCCTDTYSRUBE-BGPZULBFSA-N
2-(Benzo[d][1,3]dioxol-5-yl)-1-methylquinolin-4(1H)-one	P	C17H13NO3	279.08954	280.0966261	0.766547266	[M+H]+	6.399	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Quinolones and derivatives		485-61-0	HMDB0033480	C10689	-	-	353825	CN1C2=CC=CC=C2C(=O)C=C1C1=CC2=C(OCO2)C=C1	COBBNRKBTCBWQP-UHFFFAOYSA-N
Demethoxyencecalin	P	C13H14O2	202.09938	225.0885912	0.055509171	[M+Na]+	6.514	-	3	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		19013-07-1	HMDB0030816	-	-	-	177040	CC(=O)C1=CC2=C(OC(C)(C)C=C2)C=C1	ZAJTXVHECZCXLH-UHFFFAOYSA-N
Cycloguanil	P	C11H14ClN5	251.09377	252.1011802	0.438968609	[M+H]+	6.744	-	3	C18	Organoheterocyclic compounds	Triazines		Aminotriazines		152-53-4	HMDB0060974	-	-	-	9049	CC1(C)NC(=N)NC(=N)N1C1=CC=C(Cl)C=C1	QMNFFXRFOJIOKZ-UHFFFAOYSA-N
Gaultherin	P	C19H26O12	446.14243	469.1316179	0.027200614	[M+Na]+	5.277	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		490-67-5	HMDB0303042	-	-	-	5315244	[H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC=CC=C3C(=O)OC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O	VHUNCYDAXJGCLO-AHMNSWSSSA-N
Tetrahydroxymethoxychalcone	P	C16H14O6	302.07904	325.0689817	2.45539966	[M+Na]+	5.761	-	3	C18	Phenylpropanoids and polyketides	Linear 1,3-diarylpropanoids		Chalcones and dihydrochalcones		197227-39-7	HMDB0035616	-	-	LMPK12120436	6478421	COC1=C(C=CC(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1O	BICPGUILWBQAEY-GORDUTHDSA-N
Physostigmine	P	C15H21N3O2	275.16338	298.1518423	2.681075152	[M+Na]+	7.64	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Pyrroloindoles		57-47-6	HMDB0015116	C06535	map01063;map01110	-	5983	[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C	PIJVFDBKTWXHHD-HIFRSBDPSA-N
6-Fluorotryptophan	P	C11H11FN2O2	222.08046	245.0701223	2.081564182	[M+Na]+	5.656	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Indolyl carboxylic acids and derivatives		7730-20-3	HMDB0247058	-	-	-	94937	NC(CC1=CNC2=C1C=CC(F)=C2)C(O)=O	YMEXGEAJNZRQEH-UHFFFAOYSA-N
Quinolinic Acid	P	C7H5NO4	167.02186	150.0186551	0.569414064	[M+H-H2O]+	1.129	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridinecarboxylic acids and derivatives		89-00-9	HMDB0000232	C03722	map00380;map00410;map00760;map01060;map01064;map01100	-	1066	OC(=O)C1=CC=CN=C1C(O)=O	GJAWHXHKYYXBSV-UHFFFAOYSA-N
Glutaric acid	P	C5H8O4	132.04226	150.0761576	0.739027899	[M+NH4]+	1.289	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Dicarboxylic acids and derivatives		110-94-1	HMDB0000661	C00489	map00071;map00310	-	743	OC(=O)CCCC(O)=O	JFCQEDHGNNZCLN-UHFFFAOYSA-N
4-Hydroxyhippuric acid	P	C9H9NO4	195.05316	218.0427556	2.028070337	[M+Na]+	1.246	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		2482-25-9	HMDB0013678	-	-	-	151012	OC(=O)CNC(=O)C1=CC=C(O)C=C1	ZMHLUFWWWPBTIU-UHFFFAOYSA-N
3-Aminosalicylic acid	P	C7H7NO3	153.04259	136.0395242	1.53025007	[M+H-H2O]+	0.629	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		570-23-0	HMDB0001972	-	-	-	68443	NC1=CC=CC(C(O)=O)=C1O	IQGMRVWUTCYCST-UHFFFAOYSA-N
2-Methylcitric Acid	P	C7H10O7	206.04265	189.0395665	1.050518201	[M+H-H2O]+	0.044	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Tricarboxylic acids and derivatives		6061-96-7	HMDB0000379	C02225	map00640	-	515	CC(C(O)=O)C(O)(CC(O)=O)C(O)=O	YNOXCRMFGMSKIJ-UHFFFAOYSA-N
pseudouridine	P	C9H12N2O6	244.06954	245.0765484	1.194701961	[M+H]+	5.947	-	3	C18	Nucleosides, nucleotides, and analogues	Nucleoside and nucleotide analogues		-		1445-07-4	HMDB0000767	C02067	map00240	-	15047	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O	PTJWIQPHWPFNBW-GBNDHIKLSA-N
p-Octopamine	P	C8H11NO2	153.07898	136.0759036	1.460406007	[M+H-H2O]+	0.698	-	3	C18	Benzenoids	Phenols		1-hydroxy-2-unsubstituted benzenoids		104-14-3	HMDB0004825	C04227	map04080	-	440266	NC[C@H](O)C1=CC=C(O)C=C1	QHGUCRYDKWKLMG-QMMMGPOBSA-N
Indole-3-acetaldoxime	P	C10H10N2O	174.07931	157.0762622	1.448561584	[M+H-H2O]+	5.253	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		6/9/2776	HMDB0303989	C02937	map00380;map00966;map01110;map01210	-	439854	C1=CC=C2C(=C1)C(=CN2)CC=NO	ZLIGRGHTISHYNH-UHFFFAOYSA-N
N(6),O(2)-Dimethyladenosine	P	C12H17N5O4	295.12806	318.1181881	3.144595821	[M+Na]+	4.875	-	3	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		57817-83-1	HMDB0255287	-	-	-	6453528	CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)OC	GRYSXUXXBDSYRT-WOUKDFQISA-N
N-Carbamylglutamate	P	C6H10N2O5	190.05897	191.0657806	2.574742381	[M+H]+	5.996	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		1188-38-1	HMDB0015673	C05829	map00340	-	121396	NC(=O)N[C@@H](CCC(O)=O)C(O)=O	LCQLHJZYVOQKHU-VKHMYHEASA-N
5-Methyl-2'-deoxycytidine	P	C10H15N3O4	241.10626	264.0956944	0.972192323	[M+Na]+	2.681	-	3	C18	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides		Pyrimidine 2'-deoxyribonucleosides		838-07-3	HMDB0002224	C03592	-	-	13279	CC1=CN([C@H]2CC(O)[C@@H](CO)O2)C(=O)N=C1N	LUCHPKXVUGJYGU-SPDVFEMOSA-N
1-Methylpseudouridine	P	C10H14N2O6	258.08519	281.0744974	0.416310107	[M+Na]+	4.81	-	3	C18	Nucleosides, nucleotides, and analogues	Nucleoside and nucleotide analogues		-		13860-38-3	-	-	-	-	99543	CN1C=C(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	UVBYMVOUBXYSFV-XUTVFYLZSA-N
S-(-)-Cotinine	P	C10H12N2O	176.09496	199.0845799	2.384415051	[M+Na]+	1.217	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyrrolidinylpyridines		486-56-6	HMDB0001046	-	-	-	408	CN1C(CCC1=O)C1=CN=CC=C1	UIKROCXWUNQSPJ-UHFFFAOYSA-N
N6,N6-Dimethyladenosine	P	C12H17N5O4	295.12806	318.1181808	3.119965289	[M+Na]+	8.209	-	3	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		2620-62-4	-	C03416	-	-	440004	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O	WVGPGNPCZPYCLK-WOUKDFQISA-N
1-Methylguanosine	P	C11H15N5O5	297.10732	320.0955706	3.195604151	[M+Na]+	4.846	-	3	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		2140-65-0	HMDB0001563	C04545	-	-	96373	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O	UTAIYTHAJQNQDW-KQYNXXCUSA-N
Acetaminophen glucuronide	P	C14H17NO8	327.09542	350.0852597	1.955600384	[M+Na]+	4.822	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		16110-10-4	HMDB0010316	-	-	-	83944	CC(=O)NC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1	IPROLSVTVHAQLE-BYNIDDHOSA-N
Kynurenic acid	P	C10H7NO3	189.04259	190.0500997	1.109127811	[M+H]+	2.227	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Quinoline carboxylic acids		492-27-3	HMDB0000715	C01717	map00380;map01100	-	3845	OC(=O)C1=CC(=O)C2=CC=CC=C2N1	HCZHHEIFKROPDY-UHFFFAOYSA-N
L-Carnitine	P	C7H16NO3	162.11302	162.1125258	0.220680683	[M+H]+	1.395	-	3	C18	Organic nitrogen compounds	Organonitrogen compounds		Quaternary ammonium salts		541-15-1	HMDB0000062	C00318	map04976	-	10917	C[N+](C)(C)C[C@H](O)CC(O)=O	PHIQHXFUZVPYII-ZCFIWIBFSA-O
L-Ornithine	P	C5H12N2O2	132.08988	133.0972273	0.357996502	[M+H]+	1.198	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		70-26-8	HMDB0000214	C00077	map01064;map01100;map01210;map01230;map02010;map00472;map00480;map00220;map01110;map01060;map01130;map00330	-	6262	NCCC[C@H](N)C(O)=O	AHLPHDHHMVZTML-BYPYZUCNSA-N
Ammelide	P	C3H4N4O2	128.03343	129.039808	7.201570496	[M+H]+	1.144	-	3	C18	Organoheterocyclic compounds	Triazines		Triazinones		-	HMDB0248340	C08734	map00791;map01120	-	12584	NC1=NC(O)=NC(O)=N1	YSKUZVBSHIWEFK-UHFFFAOYSA-N
TRIPHENYL PHOSPHATE	P	C18H15O4P	326.0708	327.0781408	0.125239062	[M+H]+	7.056	-	3	C18	Organic acids and derivatives	Organic phosphoric acids and derivatives		Phosphate esters		-	HMDB0259262	C14235	-	-	-	O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1	XZZNDPSIHUTMOC-UHFFFAOYSA-N
Suberylglycine	P	C10H17NO5	231.11067	232.1181671	0.852908431	[M+H]+	1.436	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		60317-54-6	HMDB0000953	-	-	-	6453952	OC(=O)CCCCCCC(=O)NCC(O)=O	HXATVKDSYDWTCX-UHFFFAOYSA-N
Carbimazole	P	C7H10N2O2S	186.0463	187.053767	0.897822564	[M+H]+	1.982	-	3	C18	Organoheterocyclic compounds	Azoles		Imidazoles		22232-54-8	HMDB0014533	C07615	-	-	31072	CCOC(=O)N1C=CN(C)C1=S	CFOYWRHIYXMDOT-UHFFFAOYSA-N
N-(4-Aminobenzoyl)-L-glutamic acid	P	C12H14N2O5	266.09027	267.0967391	3.122463948	[M+H]+	6.359	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		4271-30-1	HMDB0255007	-	-	-	65138	NC1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O	GADGMZDHLQLZRI-UHFFFAOYSA-N
Hydroxychloroquine	P	C18H26ClN3O	335.17644	336.1844087	1.995057185	[M+H]+	8.505	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Aminoquinolines and derivatives		118-42-3	HMDB0015549	C07043	-	-	3652	CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1	XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Prolyl-Histidine	P	C11H16N4O3	252.12224	253.1297753	0.933247547	[M+H]+	5.002	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0029019	-	-	-	18218235	OC(=O)C(CC1=CN=CN1)N=C(O)C1CCCN1	BEPSGCXDIVACBU-UHFFFAOYSA-N
2,2,2-Trifluoroethyl	P	C4H2F6	164.00607	165.0139798	3.717853485	[M+H]+	1.676	-	3	C18	Organohalogen compounds	Organofluorides		-		-	HMDB0244040	-	-	-	2774975	FC(F)(F)C=CC(F)(F)F	NLOLSXYRJFEOTA-UHFFFAOYSA-N
3,6-Dihydroxydecanoylcarnitine	P	C17H33NO6	347.23079	348.2377408	1.005631203	[M+H]+	9.377	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0241142	-	-	-	-	CCCCC(O)CCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	OKPSUCHPAJXYIW-UHFFFAOYSA-N
MG(0:0/20:3(5Z,8Z,11Z)/0:0)	P	C23H40O4	380.29266	381.299711	0.654662375	[M+H]+	6.388	-	3	C18	Lipids and lipid-like molecules	Endocannabinoids		-		-	HMDB0011546	-	-	-	53480966	[H]C(CO)(CO)OC(=O)CCCC=C/CC=C/CC=C/CCCCCCCC	CRSKSGIHJXUIHD-YOILPLPUSA-N
Glycylprolylarginine	P	C13H24N6O4	328.1859	329.1934772	0.844517434	[M+H]+	6.07	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0252828	-	-	-	21525054	NCC(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(O)=O	JYPCXBJRLBHWME-UHFFFAOYSA-N
DG(18:2(9Z,12Z)/18:2(9Z,12Z)/0:0)	P	C39H68O5	616.50667	634.5399775	0.798931814	[M+NH4]+	11.278	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		-	HMDB0007248	C00165	-	LMGL02010063	9543729	[H][C@](CO)(COC(=O)CCCCCCCC=C/CC=C/CCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC	MQGBAQLIFKSMEM-ZHARMHCNSA-N
Deca-5,8-dienedioylcarnitine	P	C17H27NO6	341.18384	342.1911363	0.010986502	[M+H]+	1.476	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0241114	-	-	-	-	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCC=CCC=CC(O)=O	JWVCDIDYYDTFSO-UHFFFAOYSA-N
7-hydroxyolanzapine	P	C17H20N4OS	328.13578	329.1427799	0.914655838	[M+H]+	5.019	-	3	C18	Benzenoids	Phenol ethers		-		-	HMDB0060958	-	-	-	93285	CN1CCN(CC1)C1=NC2=C(NC3=C1C=C(C)S3)C=CC(O)=C2	SMNUCABXNXAPBY-UHFFFAOYSA-N
trans-3-Hydroxycotinine glucuronide	P	C16H20N2O8	368.12197	369.1283267	2.562344744	[M+H]+	7.514	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		132929-88-5	HMDB0001204	-	-	-	53477725	[H][C@@]1(O[C@@H]2CC(N(C)C2=O)C2=CC=CN=C2)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	WALNNKZUGHYSCT-QBYCBOKUSA-N
Dihydronaringenin-O-sulphate	P	C15H14O8S	354.04094	355.0489819	2.095594956	[M+H]+	6.284	-	3	C18	Phenylpropanoids and polyketides	Linear 1,3-diarylpropanoids		Chalcones and dihydrochalcones		-	HMDB0059996	-	-	-	122231132	OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(O)(=O)=O)C=C2)C(O)=C1	IKBKWHISHDVLNO-UHFFFAOYSA-N
isorhamnetin 3-rutinoside-7-glucoside	P	C14H16O8	312.08452	313.0919886	0.540237872	[M+H]+	5.587	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		-	HMDB0304580	-	-	LMPK12112355	11023363	O[C@@H]1CO[C@@H](OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O	PSYRONNZYLYIOG-RBBVTJSLSA-N
s-Triazine, 2-amino-4-((4-methyl-1-piperazinyl)methyl)-6-piperidino-	P	C14H25N7	291.21714	292.2246088	0.579494229	[M+H]+	7.6	-	3	C18	Organoheterocyclic compounds	Triazines		Aminotriazines		-	HMDB0248038	-	-	-	-	CN1CCN(CC2=NC(=NC(N)=N2)N2CCCCC2)CC1	WVOFKCSIJHHMBM-UHFFFAOYSA-N
4',5,6-Trimethylscutellarein 7-glucoside	P	C24H26O11	490.14751	491.1538209	2.017937117	[M+H]+	5.308	-	3	C18	Benzenoids	Anthracenes		Anthraquinones		17680-85-2	HMDB0040512	-	-	-	131752841	COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	GCAYMASOWMSYII-UHFFFAOYSA-N
Methionyl-Histidine	P	C11H18N4O3S	286.10996	287.1167325	1.843825168	[M+H]+	6.25	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028975	-	-	-	21263171	CSCCC(N)C(=O)NC(CC1=CN=CN1)C(O)=O	MWAYJIAKVUBKKP-UHFFFAOYSA-N
MG(0:0/22:4(7Z,10Z,13Z,16Z)/0:0)	P	C25H42O4	406.30831	429.2975399	0.073498295	[M+Na]+	10.082	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0011554	-	-	-	53480969	[H]C(CO)(CO)OC(=O)CCCCCC=C/CC=C/CC=C/CC=C/CCCCC	DVYDCUGIJCYIQN-DOFZRALJSA-N
3-Hydroxyhept-4-enoylcarnitine	P	C14H25NO5	287.17327	288.1806517	0.28458992	[M+H]+	5.351	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0241685	-	-	-	-	CCC=CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	VKIUTEFDGAOUFO-UHFFFAOYSA-N
Valyl-Gamma-glutamate	P	C10H19N3O4	245.13756	246.1450045	0.589594659	[M+H]+	1.438	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0029141	-	-	-	131750792	CC(C)C(N)C(=O)NC(=O)CCC(N)C(O)=O	RNVIUPLZMWAIQD-UHFFFAOYSA-N
N-Acetylgalactosamine 4-sulphate	P	C8H15NO9S	301.04675	302.0549554	3.007612987	[M+H]+	5.341	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		45233-43-0	HMDB0000781	C16265	-	-	446101	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O	WHCJUIFHMJFEFZ-UIAUGNHASA-N
3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid	P	C9H14O5	202.08413	203.0917164	1.417287246	[M+H]+	5.162	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	HMDB0033092	-	-	-	101414422	CC=C(/CO)C(CC(O)=O)CC(O)=O	FUMUSIMACHNZQF-QHHAFSJGSA-N
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline	P	C15H17FN2S	276.10965	277.1166126	1.222046959	[M+H]+	4.913	-	3	C18	Organosulfur compounds	Thioethers		Aryl thioethers		-	HMDB0249921	-	-	-	10265481	CN(C)CC1=CC=CC=C1SC1=C(N)C=C(F)C=C1	ODXYYPIOITXURW-UHFFFAOYSA-N
Acivicin	P	C5H7ClN2O3	178.01452	179.0224086	3.306511632	[M+H]+	1.141	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		42228-92-2	HMDB0247942	-	-	-	2007	NC(C1CC(Cl)=NO1)C(O)=O	QAWIHIJWNYOLBE-UHFFFAOYSA-N
Sphingosine 1-phosphate (d16:1-P)	P	C16H34NO5P	351.21746	352.2248098	0.141836551	[M+H]+	7.689	-	3	C18	Organic acids and derivatives	Organic phosphoric acids and derivatives		Phosphate esters		-	HMDB0060061	-	-	LMSP01050005	52931110	[H][C@](N)(COP(O)(O)=O)[C@]([H])(O)C=CCCCCCCCCCCC	IQHNJQKWEMCXAD-YYZTVXDQSA-N
MG(0:0/15:0/0:0)	P	C18H36O4	316.26136	339.2505609	0.002869917	[M+Na]+	7.673	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0011532	-	-	-	537297	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCC	SJUYTIGRIZBTCI-UHFFFAOYSA-N
4,5-Dimethoxy-1,2-benzenedicarboxylic acid	P	C10H10O6	226.04774	227.0551966	0.692988415	[M+H]+	0.382	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		577-68-4	HMDB0033893	-	-	-	290988	COC1=C(OC)C=C(C(O)=O)C(=C1)C(O)=O	SKBDLRWFSRLIPP-UHFFFAOYSA-N
Arterolane	P	C22H36N2O4	392.26751	393.2746415	0.429645884	[M+H]+	5.89	-	3	C18	Organoheterocyclic compounds	Trioxolanes		-		-	HMDB0248627	-	-	-	10475633	CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	VXYZBLXGCYNIHP-UHFFFAOYSA-N
3-[(2-Oxoacetyl)oxy]-4-(trimethylazaniumyl)butanoate	P	C9H15NO5	217.09502	218.1025553	1.083754505	[M+H]+	1.438	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0241791	-	-	-	-	C[N+](C)(C)CC(CC([O-])=O)OC(=O)C=O	PMHVEZKBYYNQIG-UHFFFAOYSA-N
Phenol glucuronide	P	C12H14O7	270.07396	271.0812662	0.023115935	[M+H]+	1.42	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0060014	-	-	-	87235	O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	WVHAUDNUGBNUDZ-GOVZDWNOSA-N
Cysteinyl-Histidine	P	C9H14N4O3S	258.07866	259.0855576	1.559333011	[M+H]+	5.85	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028777	-	-	-	18218196	NC(CS)C(=O)NC(CC1=CN=CN1)C(O)=O	LVNMAAGSAUGNIC-UHFFFAOYSA-N
Allantoxanamide	P	C4H4N4O3	156.02834	157.034739	5.774638268	[M+H]+	1.141	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acid derivatives		-	HMDB0247204	-	-	-	188244	NC(=O)C1=NC(=O)NC(=O)N1	HJXJVORILFDIOT-UHFFFAOYSA-N
N2-Fructopyranosylarginine	P	C12H24N4O7	336.1645	337.1715159	0.845208194	[M+H]+	1.288	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		162966-07-6	HMDB0041541	-	-	-	75046985	NC(=N)NCCCC(NCC1(O)OCC(O)C(O)C1O)C(O)=O	DLFIWFDONDYZKI-UHFFFAOYSA-N
Noradrenochrome o-semiquinone	P	C8H8NO3	166.05042	167.0585789	5.172516938	[M+H]+	1.144	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Indolines		-	HMDB0013029	-	-	-	-	[O]C1=C(O)C=C2NCC(O)C2=C1	OHRTXTGCGQYCMB-UHFFFAOYSA-N
N-Stearoyl Glutamine	P	C23H44N2O4	412.33011	413.3370976	0.757752132	[M+H]+	11.197	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0241941	-	-	LMFA08020130	18318641	CCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(O)=O	TUFYLPJQXJGHQO-UHFFFAOYSA-N
Antigastrin	P	C13H12N2S	228.07212	229.0803164	3.930380452	[M+H]+	6.417	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		-		-	HMDB0248486	-	-	-	25232	NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1	FOQYDURHXZVLFT-UHFFFAOYSA-N
L-Furosine	P	C12H18N2O4	254.12666	255.1340764	0.458118345	[M+H]+	1.407	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		19746-33-9	HMDB0029390	-	-	-	14497053	NC(CCCCNCC(=O)C1=CC=CO1)C(O)=O	YQHPCDPFXQXCMV-UHFFFAOYSA-N
Eicosa-5,8,11,14-tetraenoic acid 1,3-dihydroxypropan-2-yl ester	P	C23H38O4	378.27701	401.2660751	0.35669767	[M+Na]+	9.633	-	3	C18	Lipids and lipid-like molecules	Endocannabinoids		-		-	HMDB0245032	-	-	-	1541	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO	RCRCTBLIHCHWDZ-UHFFFAOYSA-N
MG(18:1(11Z)/0:0/0:0)	P	C21H40O4	356.29266	374.3262627	0.553643331	[M+NH4]+	10.08	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0011566	-	-	-	53480977	[H][C@](O)(CO)COC(=O)CCCCCCCCCC=C/CCCCCC	KJHYUSLWTPMFTN-AQWUKCDYSA-N
4-Hydroxyvoriconazole	P	C16H14F3N5O2	365.10996	366.1163044	2.617201684	[M+H]+	5.387	-	3	C18	Benzenoids	Benzene and substituted derivatives		Phenylpropanes		-	HMDB0060894	-	-	-	131769987	C[C@@H](C1=NC=NC=C1F)[C@](O)(C(O)N1C=NC=N1)C1=C(F)C=C(F)C=C1	ICGJRJXWKNVQMK-TXTOSPAFSA-N
Etimizol	P	C9H14N4O2	210.11168	211.1193063	1.553140877	[M+H]+	2.276	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acid derivatives		-	HMDB0252102	-	-	-	6168	CCN1C=NC(C(=O)NC)=C1C(=O)NC	RYRFAMRQBZNEPX-UHFFFAOYSA-N
Etidocaine	P	C17H28N2O	276.22016	277.2277033	0.880686623	[M+H]+	5.631	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		36637-18-0	HMDB0252097	C07530	-	-	37497	CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C	VTUSIVBDOCDNHS-UHFFFAOYSA-N
D,L-Buthionine	P	C8H17NO2S	191.098	192.1061767	4.587879109	[M+H]+	1.415	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		3343-64-4	HMDB0250809	-	-	-	2724716	CCCCSCCC(N)C(O)=O	LAXXPOJCFVMVAX-UHFFFAOYSA-N
DG(a-13:0/i-17:0/0:0)	P	C33H64O5	540.47537	563.463982	1.087989665	[M+Na]+	10.301	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Diradylglycerols		-	HMDB0093227	-	-	-	131802227	[H][C@](CO)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC(C)C	RLJFDGHMSKZACA-FLDQDSGZSA-N
L-Proline, 1-(1-L-leucyl-L-prolyl)-	P	C16H27N3O4	325.20016	326.2075323	0.222262421	[M+H]+	5.101	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0253022	-	-	-	18222233	CC(C)CC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(O)=O	DPURXCQCHSQPAN-UHFFFAOYSA-N
Incadronic acid	P	C8H19NO6P2	287.06876	288.0760949	0.121538261	[M+H]+	5.535	-	3	C18	Organic acids and derivatives	Organic phosphonic acids and derivatives		Bisphosphonates		-	HMDB0253442	-	-	-	-	OP(O)(=O)C(NC1CCCCCC1)P(O)(O)=O	LWRDQHOZTAOILO-UHFFFAOYSA-N
N-Palmitoyl Arginine	P	C22H44N4O3	412.34134	413.3482188	1.021396836	[M+H]+	7.897	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Androstane steroids		-	HMDB0241920	-	-	-	129671303	CCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(O)=O	DENIQPHQUIGDJZ-UHFFFAOYSA-N
PA(i-12:0/i-12:0)	P	C27H53O8P	536.34781	537.3560339	1.722524076	[M+H]+	8.2	-	3	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphates		-	HMDB0115781	-	-	-	131822437	[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCC(C)C	NZHPMOYDNWKEOV-RUZDIDTESA-N
N-Palmitoyl Lysine	P	C22H44N2O3	384.33519	385.342464	0.067653472	[M+H]+	6.757	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0241929	-	-	-	9821462	CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(O)=O	OLDGKSQBWGEFNM-UHFFFAOYSA-N
3-Sulfinylpyruvic acid	P	C3H4O5S	151.97795	152.9855061	1.684947422	[M+H]+	1.13	-	3	C18	Organic acids and derivatives	Keto acids and derivatives		Alpha-keto acids and derivatives		88947-38-0	HMDB0001405	C05527	map00270	-	110	OC(=O)C(=O)CS(O)=O	JXYLQEMXCAAMOL-UHFFFAOYSA-N
5-(Methoxycarbonyl)thiophene-2-carboxylic acid	P	C7H6O4S	185.99868	187.0058807	0.533688787	[M+H]+	0.52	-	3	C18	Organoheterocyclic compounds	Thiophenes		Thiophene carboxylic acids and derivatives		50340-79-9	HMDB0246732	-	-	-	818352	COC(=O)C1=CC=C(S1)C(O)=O	HYHZGBOWRWIEGW-UHFFFAOYSA-N
Alanylhydroxyproline	P	C8H14N2O4	202.09536	203.1028754	1.065721034	[M+H]+	1.429	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		76400-25-4	HMDB0028688	-	-	-	20190533	C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	KYHSUPXEBSYFGK-JKUQZMGJSA-N
Threonylphenylalanine	P	C13H18N2O4	266.12666	267.1336993	0.97966495	[M+H]+	5.263	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		16875-27-7	HMDB0029068	-	-	-	7010579	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O	IQHUITKNHOKGFC-MIMYLULJSA-N
(+)-Sabinone	P	C10H14O	150.10447	151.1116825	0.582622836	[M+H]+	9.368	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		-	HMDB0301817	C01868	-	LMPR0102120049	-	[H][C@]12C[C@]1(CC(=O)C2=C)C(C)C	PBLWMCQDAGOTPV-SCZZXKLOSA-N
2-Sulfamoylacetic Acid	P	C2H5NO4S	138.99393	140.001971	5.331370226	[M+H]+	2.346	-	3	C18	Organic acids and derivatives	Organic sulfonic acids and derivatives		Organosulfonic acids and derivatives		-	HMDB0245317	-	-	-	11083961	NS(=O)(=O)CC(O)=O	FUYOZIVWKHUWQX-UHFFFAOYSA-N
Imigliptin	P	C21H24N6O	376.20116	377.2082281	0.616482711	[M+H]+	6.485	-	3	C18	Organoheterocyclic compounds	Imidazopyridines		-		-	HMDB0253428	-	-	-	70975627	CN1C(=O)N(CC2=CC=CC=C2C#N)C2=C1N=C(C)C=C2N1CCCC(N)C1	UWSKGQJKQNVRJZ-UHFFFAOYSA-N
3-Phenyl-4-pentenal	P	C11H12O	160.08881	161.0961786	0.428464956	[M+H]+	5.842	-	3	C18	Benzenoids	Benzene and substituted derivatives		-		939-21-9	HMDB0038790	-	-	-	61243	C=CC(CC=O)C1=CC=CC=C1	XQTAGXUFCZLHIQ-UHFFFAOYSA-N
2,3-Dimercapto-1-propanol tributyrate	P	C15H26O4S2	334.12725	335.1340012	1.642384957	[M+H]+	5.476	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		58428-97-0	HMDB0245388	-	-	-	194061	CCCC(=O)OCC(CSC(=O)CCC)SC(=O)CCC	NHBKXEKEPDILRR-UHFFFAOYSA-N
Glycyl-Tyrosine	P	C11H14N2O4	238.09536	239.1023398	1.344890119	[M+H]+	4.787	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0304778	-	-	-	256410	NCC(O)=NC(CC1=CC=C(O)C=C1)C(O)=O	XBGGUPMXALFZOT-UHFFFAOYSA-N
Lotamilast	P	C26H24N4O5	472.17467	473.1819823	0.026006933	[M+H]+	5.616	-	3	C18	Benzenoids	Benzene and substituted derivatives		Anilides		-	HMDB0254171	-	-	-	-	CNC1=NC(C2=CC=CC(NC(=O)C3=CC=C(C=C3)C(=O)OC)=C2)=C2C=C(OC)C(OC)=CC2=N1	BBTFKAOFCSOZMB-UHFFFAOYSA-N
Pentadeca-5,12-dienoylcarnitine	P	C22H39NO4	381.28791	382.2942658	2.476392928	[M+H]+	7.243	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0241443	-	-	-	-	CCC=CCCCCCC=CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	AUVOHJRGGUIKCH-UHFFFAOYSA-N
N-(1-Deoxy-1-fructosyl)leucine	P	C12H23NO7	293.14745	294.1548495	0.339300816	[M+H]+	3.943	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		34393-18-5	HMDB0037840	-	-	-	131752244	CC(C)C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	KGTRBDVOUPALMB-PPNLDZOPSA-N
Asulacrine	P	C24H24N4O4S	464.15183	465.1583018	1.78423657	[M+H]+	5.012	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Benzoquinolines		-	HMDB0248679	-	-	-	107924	CNC(=O)C1=CC=CC2=C1N=C1C(C)=CC=CC1=C2NC1=C(OC)C=C(NS(C)(=O)=O)C=C1	TWHSQQYCDVSBRK-UHFFFAOYSA-N
Trifluridine	P	C10H11F3N2O5	296.06201	297.0695162	0.696555185	[M+H]+	1.322	-	3	C18	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides		Pyrimidine 2'-deoxyribonucleosides		70-00-8	HMDB0014576	-	-	-	6256	OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F	VSQQQLOSPVPRAZ-RRKCRQDMSA-N
1-Methyl-4-phenyl-2H-pyridine	P	C12H13N	171.1048	172.1122743	1.018755839	[M+H]+	5.369	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Hydropyridines		-	HMDB0243930	-	-	-	188614	CN1CC=C(C=C1)C1=CC=CC=C1	BRAJQLYTRXKQAW-UHFFFAOYSA-N
6-Hydroxy-5-fluorocytosine	P	C4H4FN3O2	145.02876	146.0363328	1.881342059	[M+H]+	5.6	-	3	C18	Organoheterocyclic compounds	Diazines		Pyrimidines and pyrimidine derivatives		-	HMDB0247069	-	-	-	13166059	NC1=C(F)C(=O)NC(=O)N1	WTSJNKDJPYBJFH-UHFFFAOYSA-N
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone	P	C9H12O2S	184.0558	185.0640202	4.999380552	[M+H]+	4.216	-	3	C18	Organosulfur compounds	Thioethers		Aryl thioethers		61295-44-1	HMDB0032401	-	-	-	12980878	CC(SC1=C(C)OC=C1)C(C)=O	AOEYNSLUBHRZPA-UHFFFAOYSA-N
2,6-Dithiopurine	P	C5H4N4S2	183.98774	184.9958274	4.279776457	[M+H]+	0.549	-	3	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		-	HMDB0245518	-	-	-	-	S=C1NC2=C(NC=N2)C(=S)N1	VQPMXSMUUILNFZ-UHFFFAOYSA-N
Cyclic apt	P	C10H12N5O5PS	345.02968	346.0372579	0.805349548	[M+H]+	1.982	-	3	C18	Nucleosides, nucleotides, and analogues	Nucleoside and nucleotide analogues		3',5'-cyclic purine nucleoside phosphorothioates		-	HMDB0250624	-	-	-	6426632	NC1=NC=NC2=C1N=CN2C1OC2COP(O)(=S)OC2C1O	SMPNJFHAPJOHPP-UHFFFAOYSA-N
gamma-Glutamylaspartic acid	P	C9H14N2O7	262.0801	263.0875906	0.727155248	[M+H]+	1.43	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		16804-55-0	HMDB0030419	-	-	-	161197	N[C@@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O	JTJZAUVWVBUZAU-WHFBIAKZSA-N
Threonylhydroxyproline	P	C9H16N2O5	232.10592	233.1125442	2.911622646	[M+H]+	6.671	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		844641-04-9	HMDB0029062	-	-	-	69041809	C[C@@H](O)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	LARRWQRLUSYTHC-JWXFUTCRSA-N
2-Hydroxy-4-trifluoromethyl benzoic acid	P	C8H5F3O3	206.01908	207.0269414	2.724781375	[M+H]+	5.6	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		328-90-5	HMDB0060715	-	-	-	164578	OC(=O)C1=C(O)C=C(C=C1)C(F)(F)F	XMLFPUBZFSJWCN-UHFFFAOYSA-N
Corrole	P	C19H14N4	298.12185	299.1293957	0.824300332	[M+H]+	5.555	-	3	C18	-	-		-		-	HMDB0250458	-	-	-	-	N1C2=CC=C1C=C1C=CC(=N1)C1=CC=C(N1)C=C1/NC(C=C1)=C/2	LYNARWYQOUZXDY-OPBCRXQCSA-N
Goshonoside F2	P	C26H44O8	484.30362	485.3106039	0.652790669	[M+H]+	5.995	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		90851-25-5	HMDB0038540	-	-	-	13855763	CC(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/CO	CWDBCXIAEGDANA-XNTDXEJSSA-N
1,2-Bis(diphenylphosphino)ethane	P	C26H24P2	398.13532	399.1424682	0.381159747	[M+H]+	5.567	-	3	C18	Benzenoids	Benzene and substituted derivatives		-		-	HMDB0244059	-	-	-	74267	C(CP(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1	QFMZQPDHXULLKC-UHFFFAOYSA-N
Diethylhexyl adipate	P	C22H42O4	370.30831	371.3164281	2.209293119	[M+H]+	10.71	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		103-23-1	HMDB0040270	C14240	-	-	7641	CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC	SAOKZLXYCUGLFA-UHFFFAOYSA-N
3-Methyl-(triazen-1-yl)imidazole-4-carboxamide	P	C5H8N6O	168.07596	169.0833591	0.58954678	[M+H]+	5.788	-	3	C18	Organoheterocyclic compounds	Azoles		Imidazoles		-	HMDB0245922	-	-	-	21080159	CN1C(N=NN)=NC=C1C(N)=O	WBZUSDQVWKYLAC-UHFFFAOYSA-N
4-Oxopentanoylcarnitine	P	C12H21NO5	259.14197	260.1496661	1.528378784	[M+H]+	5.413	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0241664	-	-	-	-	CC(=O)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	XDZHMFWKQXZAFO-UHFFFAOYSA-N
Hydroxynalidixic acid	P	C12H12N2O4	248.07971	249.0866851	1.309842373	[M+H]+	5.13	-	3	C18	Organoheterocyclic compounds	Diazanaphthalenes		Naphthyridines		3759-18-0	HMDB0060826	-	-	-	160716	CCN1C=C(C(O)=O)C(=O)C2=CC=C(CO)N=C12	FRJDYPGZHOEEKU-UHFFFAOYSA-N
Fluoroquinolone carboxylic	P	C10H6FNO3	207.03317	208.0397032	3.70361332	[M+H]+	0.559	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Quinoline carboxylic acids		-	HMDB0252392	-	-	-	54479367	OC(=O)C1=C(F)C2=CC=CC=C2NC1=O	XNXHTLMYBNXMJK-UHFFFAOYSA-N
Sebacoyl-L-carnitine	P	C17H31NO6	345.21514	346.2223791	0.17645521	[M+H]+	8.876	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0240726	-	-	LMFA07070100	71464537	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCC(O)=O	GBFPILOKXGQZKW-UHFFFAOYSA-N
MG(0:0/i-15:0/0:0)	P	C18H36O4	316.26136	334.2949401	0.695449526	[M+NH4]+	6.662	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0072849	-	-	-	131779636	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCC(C)C	HDTLUTGUCYULDT-UHFFFAOYSA-N
S-Propyl-L-cysteine	P	C6H13NO2S	163.0667	164.0740701	0.429681278	[M+H]+	1.232	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		1115-93-1	HMDB0034324	-	-	-	125198	CCCSCC(N)C(O)=O	WAAGBMYUYFBZIW-UHFFFAOYSA-N
Fevipiprant	P	C19H17F3N2O4S	426.08611	427.0936657	0.600101552	[M+H]+	1.462	-	3	C18	Benzenoids	Benzene and substituted derivatives		Trifluoromethylbenzenes		-	HMDB0252238	-	-	-	23582412	CC1=C(CC(O)=O)C2=CC=CN=C2N1CC1=CC=C(C=C1C(F)(F)F)S(C)(=O)=O	GFPPXZDRVCSVNR-UHFFFAOYSA-N
EPIISOPILOTURINE	P	C16H18N2O3	286.13174	287.1384957	1.90220834	[M+H]+	5.36	-	3	C18	Organoheterocyclic compounds	Azoles		Imidazoles		-	HMDB0251850	-	-	-	-	CN1C=NC(CC2COC(=O)C2C(O)C2=CC=CC=C2)=C1	OLLOSKHCXIYWIO-UHFFFAOYSA-N
Dibutyl sulfosuccinate	P	C12H22O7S	310.10863	311.1165817	2.101586905	[M+H]+	6.365	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0242124	-	-	-	423891	CCCCOC(=O)CC(C(=O)OCCCC)S(O)(=O)=O	YPDHMBTYUUZFOA-UHFFFAOYSA-N
benzyl styryl sulfone	P	C15H14O2S	258.07145	259.079186	1.689299378	[M+H]+	2.001	-	3	C18	Benzenoids	Benzene and substituted derivatives		Styrenes		-	HMDB0249076	-	-	-	54087886	O=S(=O)(CC1=CC=CC=C1)C=CC1=CC=CC=C1	MRTIWTGAGMZREP-UHFFFAOYSA-N
MG(0:0/i-17:0/0:0)	P	C20H40O4	344.29266	367.2816739	0.540666191	[M+Na]+	6.449	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0072852	-	-	-	131779639	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCC(C)C	MIDSCAWCKLVDBQ-UHFFFAOYSA-N
Caffeoylferuloylspermidine	P	C26H33N3O6	483.23694	484.2439878	0.521986068	[M+H]+	5.312	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		114916-07-3	HMDB0033470	-	-	-	131751431	COC1=C(O)C=CC(C=CC(=O)NCCCCNCCCNC(=O)C=CC2=CC(O)=C(O)C=C2)=C1	YUUGXIVVDZSRNR-MKICQXMISA-N
LysoPA(i-20:0/0:0)	P	C23H47O7P	466.30594	467.3132105	0.063333813	[M+H]+	10.309	-	3	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphates		-	HMDB0114767	-	-	-	17786813	CC(C)CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O	AUOZPUVRJSFDEQ-UHFFFAOYSA-N
N-Linoleoyl Histidine	P	C24H39N3O3	417.29914	418.3062491	0.457518801	[M+H]+	7.778	-	3	C18	-	-		-		-	HMDB0241977	-	-	-	-	CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CN=CN1)C(O)=O	PGFGQDBBWSVMED-UHFFFAOYSA-N
1,1-Dichloroacetone	P	C3H4Cl2O	125.96392	126.9722198	7.936894565	[M+H]+	0.532	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	HMDB0244019	-	-	-	10567	CC(=O)C(Cl)Cl	CSVFWMMPUJDVKH-UHFFFAOYSA-N
MG(0:0/18:0/0:0)	P	C21H42O4	358.30831	381.2969682	1.512167432	[M+Na]+	10.695	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0011535	-	-	-	79075	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCCCC	YQEMORVAKMFKLG-UHFFFAOYSA-N
(-)-Slaframine	P	C10H18N2O2	198.13683	199.1445894	2.318580317	[M+H]+	4.953	-	3	C18	Organoheterocyclic compounds	Indolizidines		-		-	HMDB0243523	C06185	map00960;map01064;map01110	-	9794202	CC(=O)OC1CCN2CC(N)CCC12	YYIUHLPAZILPSG-UHFFFAOYSA-N
N-(1-Deoxy-1-fructosyl)serine	P	C9H17NO8	267.09542	268.1028188	0.36985356	[M+H]+	1.302	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		87251-79-4	HMDB0037842	-	-	-	131752245	OC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	KUVQLWYPNUQGDT-MBGOVIFWSA-N
Decarbamoylneosaxitoxin	P	C9H16N6O4	272.1233	273.1310388	1.612628452	[M+H]+	5.646	-	3	C18	Phenylpropanoids and polyketides	Saxitoxins, gonyautoxins, and derivatives		-		68683-58-9	HMDB0033663	-	-	-	73001424	OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O	KUMXVBFFVVLQFX-UHFFFAOYSA-N
MG(0:0/18:1(9Z)/0:0)	P	C21H40O4	356.29266	379.2814832	1.057501676	[M+Na]+	10.063	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0011537	-	-	LMGL01010024	5319879	[H]C(CO)(CO)OC(=O)CCCCCCCC=C/CCCCCCCC	UPWGQKDVAURUGE-KTKRTIGZSA-N
Isosilychristin	P	C25H22O10	482.1213	483.1281686	0.894792626	[M+H]+	5.502	-	3	C18	Phenylpropanoids and polyketides	2-arylbenzofuran flavonoids		-		77182-66-2	HMDB0033323	-	-	-	14849116	COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=C2C1CO	QYCJAWYDGRZSTO-UHFFFAOYSA-N
N-(1-Deoxy-1-fructosyl)histidine	P	C12H19N3O7	317.1223	318.1295286	0.22517583	[M+H]+	1.278	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		25020-13-7	HMDB0037839	-	-	-	131752243	OC[C@H]1OC(O)(CN[C@@H](CC2=CNC=N2)C(O)=O)[C@@H](O)[C@@H]1O	UCRYORFHYVRBIO-PPNLDZOPSA-N
Biotin hydrazide	P	C10H18N4O2S	258.11505	259.1218601	1.897880623	[M+H]+	7.016	-	3	C18	Organoheterocyclic compounds	Biotin and derivatives		-		66640-86-6	HMDB0249227	-	-	-	2832898	NNC(=O)CCCCC1SCC2NC(=O)NC12	KOZWHQPRAOJMBN-UHFFFAOYSA-N
5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid	P	C7H15N3OS2	221.06565	222.0739428	4.491144056	[M+H]+	4.992	-	3	C18	Organic nitrogen compounds	Organonitrogen compounds		Guanidines		-	HMDB0247532	-	-	-	53471774	NC(N)=NCCCC(CS)C(S)=O	HNPQJYRZYQRLFN-UHFFFAOYSA-N
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide	P	C9H14O2S3	250.01559	251.0228988	0.035387761	[M+H]+	5.545	-	3	C18	Organosulfur compounds	Sulfonyls		Sulfones		118590-71-9	HMDB0034395	-	-	-	88657773	C=CCSSC=C/CS(=O)(=O)CC=C	OBJCYMGLWKMJIK-ALCCZGGFSA-N
PC(PGF1alpha/14:0)	P	C42H80NO11P	805.5469	828.5362318	0.163674777	[M+Na]+	11.249	-	3	C18	-	-		-		-	HMDB0285681	-	-	-	-	CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	VSHQEEHEJODQIG-NGYROLNXSA-N
N1,N10-Diferuloylspermidine	P	C27H35N3O6	497.25259	498.2601593	0.541623319	[M+H]+	5.389	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		70185-61-4	HMDB0033471	-	-	-	131751432	COC1=CC(C=CC(=O)NCCCCNCCCNC(=O)C=C/C2=CC(OC)=C(O)C=C2)=CC=C1O	IGHVUFYLAJSILE-UQXQTEIVSA-N
Melphalan	P	C13H18Cl2N2O2	304.07453	305.08207	0.789358385	[M+H]+	5.593	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		148-82-3	HMDB0015176	C07122	map05204	-	460612	N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O	SGDBTWWWUNNDEQ-LBPRGKRZSA-N
3,4-Dicaffeoyl-1,5-quinolactone	P	C25H22O11	498.11622	499.123814	0.590229328	[M+H]+	5.35	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		-	HMDB0029291	-	-	-	102177109	OC1=C(O)C=C(C=CC(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2OC(=O)C=CC2=CC(O)=C(O)C=C2)C=C1	ZLYIWYCHNAZAQI-PSEXTPKNSA-N
2-Quinoxalinol, 3-methyl-, 2-formate	P	C10H8N2O2	188.05858	189.0661062	1.202643448	[M+H]+	3.266	-	3	C18	Organoheterocyclic compounds	Diazanaphthalenes		Benzodiazines		-	HMDB0245314	-	-	-	119083767	CC1=NC2=CC=CC=C2N=C1OC=O	RIJMZVUQECECRQ-UHFFFAOYSA-N
5-Hydroxyisourate	P	C5H4N4O4	184.02326	185.0296472	4.960379101	[M+H]+	1.134	-	3	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		151359-24-9	HMDB0030097	C11821	map00230;map01100;map01120	-	101957720	O[C@@]12NC(=O)NC1=NC(=O)NC2=O	LTQYPAVLAYVKTK-YFKPBYRVSA-N
Dehydrowarfarin	P	C19H14O4	306.08921	307.0963768	0.43515794	[M+H]+	6.228	-	3	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Hydroxycoumarins		-	HMDB0060575	-	-	-	54684422	CC(=O)C=C(/C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O	SWIPQYPHTPMNLK-RVDMUPIBSA-N
5,10-Methylene-THF	P	C20H23N7O6	457.17098	458.1773252	2.08852007	[M+H]+	5.026	-	3	C18	Organoheterocyclic compounds	Pteridines and derivatives		Pterins and derivatives		31690-11-6	HMDB0001533	C00143	map01120;map01100;map00240;map01523;map00910;map00680;map00720;map00270;map00260;map01200;map00670	-	439175	[H][C@@]12CN(CN1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O	QYNUQALWYRSVHF-PZORYLMUSA-N
(S1)-Methoxy-3-heptanethiol	P	C8H18OS	162.10784	163.1158469	4.360717236	[M+H]+	1.414	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		400052-49-5	HMDB0032380	-	-	-	12009861	CCCC[C@H](S)CCOC	HRYCNFLXCKVTER-QMMMGPOBSA-N
AdipoRon	P	C27H28N2O3	428.20999	429.2170064	0.662208733	[M+H]+	6.117	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzophenones		-	HMDB0248016	-	-	-	16307093	O=C(COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)NC1CCN(CC2=CC=CC=C2)CC1	SHHUPGSHGSNPDB-UHFFFAOYSA-N
Fluasterone	P	C19H27FO	290.20459	291.2124249	1.843301927	[M+H]+	7.096	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Androstane steroids		-	HMDB0252321	-	-	-	21906940	CC12CCC3C(CC=C4CCCCC34C)C1CC(F)C2=O	VHZXNQKVFDBFIK-UHFFFAOYSA-N
Losmapimod	P	C22H26FN3O2	383.2009	384.2077748	1.109630306	[M+H]+	5.752	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Phenylpyridines		585543-15-3	HMDB0254167	-	-	-	11552706	CC1=C(C=C(C=C1F)C(=O)NC1CC1)C1=CC=C(C=N1)C(=O)NCC(C)(C)C	KKYABQBFGDZVNQ-UHFFFAOYSA-N
Lemborexant	P	C22H20F2N4O2	410.15543	411.1635432	1.982650158	[M+H]+	5.423	-	3	C18	Organic nitrogen compounds	Organonitrogen compounds		N-arylamides		1369764-02-2	HMDB0254004	-	-	-	76469283	CC1=NC=C(OCC2(CC2C(=O)NC2=NC=C(F)C=C2)C2=CC(F)=CC=C2)C(C)=N1	MUGXRYIUWFITCP-UHFFFAOYSA-N
Oxonantenine	P	C19H13NO5	335.07937	336.0876527	2.932621653	[M+H]+	6.346	-	3	C18	Alkaloids and derivatives	Aporphines		-		15358-38-0	HMDB0033367	-	-	-	3084224	COC1=C(OC)C2=C3C(C=CN=C3C(=O)C3=CC4=C(OCO4)C=C23)=C1	NFDVJYPMLVMXRR-UHFFFAOYSA-N
Diisopropyl sulfide	P	C6H14S	118.08162	119.089697	6.580415809	[M+H]+	1.359	-	3	C18	Organosulfur compounds	Thioethers		Dialkylthioethers		625-80-9	HMDB0029579	-	-	-	12264	CC(C)SC(C)C	XYWDPYKBIRQXQS-UHFFFAOYSA-N
MG(0:0/i-16:0/0:0)	P	C19H38O4	330.27701	348.3106249	0.560288386	[M+NH4]+	6.937	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0072873	-	-	-	131779653	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCC(C)C	ITYNPYUDZAXHPL-UHFFFAOYSA-N
Juglone glucoside	P	C16H16O8	336.08452	337.0925832	2.270818034	[M+H]+	2.03	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		22427-35-6	HMDB0033563	-	-	-	131751456	OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O)C1O	AAYYJBZZHJNMEO-UHFFFAOYSA-N
Cyclocreatine	P	C5H9N3O2	143.06948	144.0768205	0.283240548	[M+H]+	5.253	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0250642	-	-	-	2896	NC1=NCCN1CC(O)=O	AMHZIUVRYRVYBA-UHFFFAOYSA-N
N(2),N(2),N(4),N(6)-Tetramethylmelamine	P	C7H14N6	182.12799	183.1357955	2.775411577	[M+H]+	6.024	-	3	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	HMDB0245343	-	-	-	-	CNC1=NC(=NC(NC)=N1)N(C)C	SXPIROLPYODZEU-UHFFFAOYSA-N
4-(Fluoromethyl)benzoic Acid	P	C8H7FO2	154.04301	155.0507695	2.983232637	[M+H]+	2.367	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		-	HMDB0246309	-	-	-	13981368	OC(=O)C1=CC=C(CF)C=C1	QADXJCSDQCVCIS-UHFFFAOYSA-N
3,4-Dimethyl-1,2-cyclopentanedione	P	C7H10O2	126.06808	127.0756105	1.828319833	[M+H]+	0.63	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		13494-06-9	HMDB0037026	-	-	-	61633	CC1CC(=O)C(=O)C1C	WGAVDEVFJDQIMZ-UHFFFAOYSA-N
1-heneicosanoyl-glycero-3-phosphate	P	C24H49O7P	480.32159	481.3294597	1.186038904	[M+H]+	10.268	-	3	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphates		-	HMDB0062317	-	-	LMGP10050032	52929764	[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(O)(O)=O	SPXKINNONQHLLM-HSZRJFAPSA-N
Cyperotundone	P	C16H24	216.1878	217.1951452	0.208918218	[M+H]+	8.506	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		3466-15-7	HMDB0036578	C17501	-	-	131752013	C[C@@H]1CC[C@@H]2CC3=C(C)C(=C)C[C@]13C2(C)C	CASPQMNSCBDWDR-KFNAQCHYSA-N
4-Chloro-1,3-dioxolan-2-one	P	C3H3ClO3	121.97707	122.9853472	8.010998223	[M+H]+	1.143	-	3	C18	Organic acids and derivatives	Organic carbonic acids and derivatives		Carbonic acid diesters		3967-54-2	HMDB0246382	-	-	-	98075	ClC1COC(=O)O1	OYOKPDLAMOMTEE-UHFFFAOYSA-N
MG(0:0/10:0/0:0)	P	C13H26O4	246.18311	269.1724649	0.629371044	[M+Na]+	6.524	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0072874	-	-	-	-	[H]C(CO)(CO)OC(=O)CCCCCCCCC	IYVVKFYDGRJWTR-UHFFFAOYSA-N
1,2-Dichloropropane	P	C3H6Cl2	111.98466	112.9913832	5.150316588	[M+H]+	0.557	-	3	C18	Organohalogen compounds	Organochlorides		-		78-87-5	HMDB0244069	C19034	-	-	6564	CC(Cl)CCl	KNKRKFALVUDBJE-UHFFFAOYSA-N
N1-(2-Hydroxyethyl)flurazepam	P	C18H16ClFN2O2	346.08843	347.0950482	1.970010101	[M+H]+	4.914	-	3	C18	Organoheterocyclic compounds	Benzodiazepines		1,4-benzodiazepines		-	HMDB0060853	-	-	-	21498643	COCCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F	UBKVMFUMOAWHGB-UHFFFAOYSA-N
MG(0:0/20:2(11Z,14Z)/0:0)	P	C23H42O4	382.30831	383.3160208	1.074581824	[M+H]+	6.839	-	3	C18	Lipids and lipid-like molecules	Endocannabinoids		-		-	HMDB0011544	-	-	-	53480964	[H]C(CO)(CO)OC(=O)CCCCCCCCCC=C/CC=C/CCCCC	PMJSUEZTCFTBMD-HZJYTTRNSA-N
N-Acetylsphinganine	P	C20H41NO3	343.30864	344.3157635	0.514164234	[M+H]+	8.036	-	3	C18	Lipids and lipid-like molecules	Sphingolipids		Ceramides		-	HMDB0249513	-	-	-	2506	CCCCCCCCCCCCCCCC(O)C(CO)NC(C)=O	CRJGESKKUOMBCT-UHFFFAOYSA-N
Milameline	P	C8H14N2O	154.11061	155.1179557	0.296860112	[M+H]+	1.438	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Hydropyridines		139886-32-1	HMDB0254718	-	-	-	60862	CON=CC1=CCCN(C)C1	YMMXHEYLRHNXAB-UHFFFAOYSA-N
Imazamethabenz-methyl	P	C16H20N2O3	288.14739	289.1538137	3.041111002	[M+H]+	7.523	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		81405-85-8	HMDB0034913	C11494	-	-	21873022	COC(=O)C1=C(C=C(C)C=C1)C1=NC(=O)C(C)(N1)C(C)C	FFCCBBNQPIMUJI-UHFFFAOYSA-N
Dopexamine	P	C22H32N2O2	356.24638	357.2535898	0.253212237	[M+H]+	5.711	-	3	C18	Benzenoids	Phenols		Benzenediols		86197-47-9	HMDB0041882	-	-	-	55483	OC1=C(O)C=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1	RYBJORHCUPVNMB-UHFFFAOYSA-N
Hydroxyprolyl-Isoleucine	P	C11H20N2O4	244.14231	245.1499193	1.266849327	[M+H]+	4.863	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028866	-	-	-	61157357	CCC(C)C(NC(=O)C1CC(O)CN1)C(O)=O	JKCPTRCNCMWJJG-UHFFFAOYSA-N
xi-1-(Propylthio)-1-propanethiol	P	C6H14S2	150.05369	151.0617221	4.878845719	[M+H]+	2.1	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		-	HMDB0040056	-	-	-	20475939	CCCSC(S)CC	STQMMGQDGYHHII-UHFFFAOYSA-N
Sitostanol-beta	P	C12H14N2O7	298.0801	299.0867389	2.218015849	[M+H]+	5.605	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0304734	-	-	-	-	OC[C@H](N=C/C=C1C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O	FPSPMXPRFYBHKR-UQXOTDKOSA-N
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol	P	C10H13ClO4	232.05024	233.0572813	1.114710082	[M+H]+	6.604	-	3	C18	Benzenoids	Phenols		Methoxyphenols		-	HMDB0034633	-	-	-	78067769	COC1=C(O)C=CC(=C1)C(O)C(O)CCl	YGHRQWKTVXMGDU-UHFFFAOYSA-N
Threonyltyrosine	P	C13H18N2O5	282.12157	283.1285385	1.17489981	[M+H]+	6.583	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		145295-02-9	HMDB0029073	-	-	-	11778518	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	WCRFXRIWBFRZBR-GGVZMXCHSA-N
N-Acetylalliin	P	C8H13NO4S	219.05653	220.0641926	1.655071963	[M+H]+	4.664	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0242184	-	-	-	122164824	[H][C@@](C[S@@](=O)CC=C)(N=C(C)O)C(O)=O	CCCNUHFRBBIFHO-WJWGPLDTSA-N
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-	P	C11H18N2O4	242.12666	243.134136	0.726880101	[M+H]+	5.176	-	3	C18	Organoheterocyclic compounds	Diazines		Pyrimidines and pyrimidine derivatives		-	HMDB0246099	-	-	-	94288	CCC1(C(C)CC(C)O)C(=O)NC(=O)NC1=O	XYOPMDJVSWQZTM-UHFFFAOYSA-N
Luseogliflozin	P	C23H30O6S	434.17631	435.1839792	0.850442358	[M+H]+	5.451	-	3	C18	Benzenoids	Benzene and substituted derivatives		Diphenylmethanes		898537-18-3	HMDB0254222	-	-	-	73170271	CCOC1=CC=C(CC2=C(C)C=C(OC)C(=C2)C2SC(CO)C(O)C(O)C2O)C=C1	WHSOLWOTCHFFBK-UHFFFAOYSA-N
Enflurane	P	C3H2ClF5O	183.97143	184.9784664	1.433081756	[M+H]+	1.141	-	3	C18	Organohalogen compounds	Organofluorides		-		13838-16-9	HMDB0014373	C07516	-	-	3226	FC(F)OC(F)(F)C(F)Cl	JPGQOUSTVILISH-UHFFFAOYSA-N
Penmacric acid	P	C7H10N2O5	202.05897	203.065581	3.410040445	[M+H]+	6.272	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		55297-13-7	HMDB0029436	-	-	-	5231917	NC(C1CC(NC1=O)C(O)=O)C(O)=O	QEFCFJFZZLNSPP-UHFFFAOYSA-N
Fumarycarnitine	P	C11H17NO6	259.10559	260.1130588	0.651558274	[M+H]+	5.139	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	HMDB0013134	-	-	LMFA07070064	53481699	[O-]C(=O)C[C@H](OC(=O)C=CC(O)=O)C[N+](C)(C)C	QMRSJQVUNCCUCI-ZJELKQJVSA-N
Ethyl gallate 4-glucuronide	P	C15H18O11	374.08492	375.0928464	1.674376211	[M+H]+	5.17	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		1456546-88-5	HMDB0166847	-	-	-	-	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(O)=C1	ZHTVVEZJLVVZOT-YGMDGNCASA-N
Fexaramine	P	C32H36N2O3	496.27259	497.2793405	1.107319252	[M+H]+	10.644	-	3	C18	Benzenoids	Benzene and substituted derivatives		Biphenyls and derivatives		-	HMDB0252239	C15649	-	-	447713	COC(=O)C=CC1=CC(=CC=C1)N(CC1=CC=C(C=C1)C1=CC=C(C=C1)N(C)C)C(=O)C1CCCCC1	VLQTUNDJHLEFEQ-UHFFFAOYSA-N
L-Glutamic acid 5-benzyl ester	P	C12H15NO4	237.10011	238.1074983	0.372605799	[M+H]+	6.557	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0250759	-	-	-	95441	NC(CCC(=O)OCC1=CC=CC=C1)C(O)=O	BGGHCRNCRWQABU-UHFFFAOYSA-N
Humulene-alpha	P	C15H24	204.1878	205.1952651	0.808498637	[M+H]+	9.88	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	HMDB0304691	-	-	-	6508206	[H]C1=C([H])C(C)(C)CC([H])=C(C)/CCC([H])=C(C)/C1	FAMPSKZZVDUYOS-KXWHQPPKSA-N
Methyl pentyl disulfide	P	C6H14S2	150.05369	151.0617355	4.968553989	[M+H]+	1.577	-	3	C18	Organosulfur compounds	Organic disulfides		Dialkyldisulfides		72437-68-4	HMDB0031161	-	-	-	522459	CCCCCSSC	VDJXDNLYBDHPHP-UHFFFAOYSA-N
Ethyl propyl disulfide	P	C5H12S2	136.03804	137.0458412	3.684393439	[M+H]+	4.66	-	3	C18	Organosulfur compounds	Organic disulfides		Dialkyldisulfides		30453-31-7	HMDB0033053	-	-	-	35349	CCCSSCC	SNGRPWPVGSSZGV-UHFFFAOYSA-N
Squamolone	P	C5H8N2O2	128.05858	129.0660043	0.970487842	[M+H]+	1.407	-	3	C18	Organoheterocyclic compounds	Pyrrolidines		Pyrrolidine carboxylic acids and derivatives		40451-67-0	HMDB0029874	-	-	-	326996	NC(=O)N1CCCC1=O	XYVMBSCIEDOIJQ-UHFFFAOYSA-N
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione	P	C22H19ClO3	366.10227	367.1101815	1.670287491	[M+H]+	1.524	-	3	C18	Benzenoids	Naphthalenes		Naphthoquinones		-	HMDB0248908	-	-	-	44483269	ClC1=CC=C(C=C1)C1CCC(CC1)C1C(=O)C(=O)C2=CC=CC=C2C1=O	UYFLKEIEOREOFC-UHFFFAOYSA-N
MG(0:0/14:1(9Z)/0:0)	P	C17H32O4	300.23006	323.2193004	0.134601658	[M+Na]+	7.959	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0011531	-	-	-	53480959	[H]C(CO)(CO)OC(=O)CCCCCCCC=C/CCCC	UETKPVCPWANBPE-WAYWQWQTSA-N
MG(0:0/18:3(6Z,9Z,12Z)/0:0)	P	C21H36O4	352.26136	375.2501046	1.292695537	[M+Na]+	8.976	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		-	HMDB0011539	-	-	-	11646044	[H]C(CO)(CO)OC(=O)CCCCC=C/CC=C/CC=C/CCCCC	BXAXVVVVPFELOK-QNEBEIHSSA-N
Necatorine	P	C15H8N2O3	264.05349	265.0599243	3.278568975	[M+H]+	6.544	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Tetraterpenoids		89915-35-5	HMDB0039035	C08594	-	-	131752071	OC1=CC2=C(C=CC(=O)O2)C2=C1C1=CC=CC=C1N=N2	WNQBVKOXDIYRFH-UHFFFAOYSA-N
4-methylthiobutyldesulfoglucosinolate	P	C12H23NO6S2	341.09668	342.1035454	1.274212012	[M+H]+	6.073	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0304187	-	-	-	548354	CSCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO	WILLOUKDISBKTQ-UHFFFAOYSA-N
(2S)-2-Amino-3-[(2-chloroacetyl)amino]propanoic acid	P	C5H9ClN2O3	180.03017	181.0381372	3.706152658	[M+H]+	1.144	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0243596	-	-	-	53463813	NC(CNC(=O)CCl)C(O)=O	FOJRYNHRKWPSMC-UHFFFAOYSA-N
Lobeglitazone	P	C24H24N4O5S	480.14674	481.153687	0.735159358	[M+H]+	4.896	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		-	HMDB0254136	-	-	-	9826451	COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1	CHHXEZSCHQVSRE-UHFFFAOYSA-N
Benzoyl L-arginine methyl ester	P	C14H20N4O3	292.15354	293.1608639	0.081771417	[M+H]+	5.133	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		-	HMDB0249040	-	-	-	436388	COC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1	KAOMIKSYDXLMCD-UHFFFAOYSA-N
MG(0:0/19:0/0:0)	P	C22H44O4	372.32396	390.3576291	0.351642774	[M+NH4]+	7.194	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0072840	-	-	-	46932505	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCCCCC	OIRRDDRFTGHNGX-UHFFFAOYSA-N
(all-E)-1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one	P	C19H16O3	292.10995	293.1164612	2.700498963	[M+H]+	4.82	-	3	C18	Phenylpropanoids and polyketides	Diarylheptanoids		Linear diarylheptanoids		149732-52-5	HMDB0040889	-	-	-	131752971	OC1=CC=C(C=CC=CC(=O)C=C/C2=CC=C(O)C=C2)C=C1	PALMCMYYFAHUGA-ZRFKDBLFSA-N
7alpha-Thiomethylspironolactone	P	C23H32O3S	388.20722	389.215349	2.135413829	[M+H]+	5.66	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroid lactones		-	HMDB0246238	-	-	-	14078922	CSC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC33CCC(=O)O3)C12	FWRDLPQBEOKIRE-UHFFFAOYSA-N
Chlorproethazine	P	C19H23ClN2S	346.12705	347.134008	0.987934162	[M+H]+	1.14	-	3	C18	Organoheterocyclic compounds	Benzothiazines		Phenothiazines		84-01-5	HMDB0250133	-	-	-	-	CCN(CC)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2	DBOUGBAQLIXZLV-UHFFFAOYSA-N
2-Hexynyl-5'-N-ethylcarboxamidoadenosine	P	C18H24N6O4	388.1859	389.1928453	0.913738374	[M+H]+	5.847	-	3	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		-	HMDB0245138	-	-	-	4438292	CCCCC#CC1=NC2=C(N=CN2C2OC(C(O)C2O)C(=O)NCC)C(N)=N1	FDEACFAXFCKCHZ-UHFFFAOYSA-N
Diaziquone	P	C16H20N4O6	364.13829	365.144623	2.655618139	[M+H]+	5.114	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	HMDB0251150	-	-	-	-	CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O	WVYXNIXAMZOZFK-UHFFFAOYSA-N
5-Hydroxyindoleacetylglycine	P	C12H12N2O4	248.07971	249.087173	0.657104819	[M+H]+	0.403	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0004185	C05832	map00380	-	440806	OC(=O)CNC(=O)CC1=CNC2=C1C=C(O)C=C2	LFUCRBSGQMAKCO-UHFFFAOYSA-N
Benzofuran ketone	P	C9H4O2	144.02113	145.027756	4.67981842	[M+H]+	1.149	-	3	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	HMDB0249015	-	-	-	129724604	O=C1C2=C1C1=CC=CC=C1O2	HYSGXRRVQXJFBA-UHFFFAOYSA-N
ethyl-4-hydroxymethyl- 3(2H)-Furanone	P	C7H10O3	142.063	143.0705224	1.565634859	[M+H]+	0.633	-	3	C18	Organoheterocyclic compounds	Dihydrofurans		Furanones		-	HMDB0303864	-	-	-	3066538	CCC1OC=C(CO)C1=O	KXYCNEIORCQEFU-UHFFFAOYSA-N
1-Decanethiol	P	C10H22S	174.14422	175.1523557	4.799180306	[M+H]+	4.692	-	3	C18	Organosulfur compounds	Thiols		Alkylthiols		143-10-2	HMDB0243855	-	-	-	8917	CCCCCCCCCCS	VTXVGVNLYGSIAR-UHFFFAOYSA-N
N-Lauroyl Asparagine	P	C16H30N2O4	314.22056	315.2270767	2.492942623	[M+H]+	10.847	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0242028	-	-	-	18318650	CCCCCCCCCCCC(=O)NC(CC(N)=O)C(O)=O	GDJYINIIGLKESK-UHFFFAOYSA-N
N-Stearoyl Asparagine	P	C22H42N2O4	398.31446	399.321759	0.002429902	[M+H]+	5.739	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0241938	-	-	-	18318647	CCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(O)=O	VRILDFZVOKYPHW-UHFFFAOYSA-N
Sinapinic acid-O-glucuronide isomer	P	C17H20O11	400.10056	401.1077465	0.283725451	[M+H]+	5.243	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		-	HMDB0060019	-	-	-	124202107	COC1=CC(C=CC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(OC)=C1O	YAIVMBWMHPRYKU-VKAIBYOUSA-N
Dimethyl pimelimidate	P	C9H18N2O2	186.13683	187.1443561	1.214636077	[M+H]+	1.271	-	3	C18	Organic acids and derivatives	Carboximidic acids and derivatives		Imidoesters		-	HMDB0251389	-	-	-	65403	COC(=N)CCCCCC(=N)OC	LRPQMNYCTSPGCX-UHFFFAOYSA-N
1-Nonanethiol	P	C9H20S	160.12857	161.1366541	4.896981282	[M+H]+	2.238	-	3	C18	Organosulfur compounds	Thiols		Alkylthiols		-	HMDB0243973	-	-	-	15077	CCCCCCCCCS	ZVEZMVFBMOOHAT-UHFFFAOYSA-N
gamma-L-Glutamyl-L-pipecolic acid	P	C11H18N2O5	258.12157	259.1289704	0.389006479	[M+H]+	4.796	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0038614	-	-	-	69247902	NC(CCC(=O)N1CCCCC1C(O)=O)C(O)=O	MNEBDCWSYIPUDZ-UHFFFAOYSA-N
L-N-(1H-Indol-3-ylacetyl)aspartic acid	P	C14H14N2O5	290.09027	291.097672	0.35164491	[M+H]+	5.554	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		2456-73-7	HMDB0038666	-	-	-	4656408	OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O	VAFNMNRKDDAKRM-UHFFFAOYSA-N
LysoPA(20:2(11Z,14Z)/0:0)	P	C23H43O7P	462.27464	463.2817028	0.513174707	[M+H]+	8.523	-	3	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphates		-	HMDB0114758	-	-	-	87977098	CCCCCC=C/CC=C/CCCCCCCCCC(=O)OCC(O)COP(O)(O)=O	PIWSAHYRIXOITD-HZJYTTRNSA-N
7-Aminocephalosporanic acid	P	C10H12N2O5S	272.04669	273.0542455	0.939227888	[M+H]+	5.166	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		957-68-6	HMDB0247232	C07756	map00311;map01130	-	13729	CC(=O)OCC1=C(N2C(SC1)C(N)C2=O)C(O)=O	HSHGZXNAXBPPDL-UHFFFAOYSA-N
Lysyltryptophan	P	C17H24N4O3	332.18484	333.192311	0.514749559	[M+H]+	5.051	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		50674-18-5	HMDB0028962	-	-	-	4369395	NCCCC[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	RVKIPWVMZANZLI-ZFWWWQNUSA-N
Paramethadione	P	C7H11NO3	157.07389	158.0813348	0.921811372	[M+H]+	5.005	-	3	C18	Organoheterocyclic compounds	Azolidines		Oxazolidines		115-67-3	HMDB0014755	C07411	-	-	8280	CCC1(C)OC(=O)N(C)C1=O	VQASKUSHBVDKGU-UHFFFAOYSA-N
N,2,3-Trimethyl-2-(1-methylethyl)butanamide	P	C10H21NO	171.16231	172.1695184	0.535326533	[M+H]+	6.976	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		51115-67-4	HMDB0036195	-	-	LMFA08020189	65300	CNC(=O)C(C)(C(C)C)C(C)C	RWAXQWRDVUOOGG-UHFFFAOYSA-N
1,3,2-Dioxathiolane 2,2-dioxide	P	C2H4O4S	123.98303	124.9912346	7.296176412	[M+H]+	2.193	-	3	C18	Organic acids and derivatives	Organic sulfuric acids and derivatives		Sulfuric acid esters		1072-53-3	HMDB0252075	-	-	-	14075	O=S1(=O)OCCO1	ZPFAVCIQZKRBGF-UHFFFAOYSA-N
4-(Dimethylamino)butyl carbamimidothioate	P	C7H17N3S	175.11432	176.1224841	4.934217396	[M+H]+	1.269	-	3	C18	Organosulfur compounds	Isothioureas		-		-	HMDB0246305	-	-	-	5227	CN(C)CCCCSC(N)=N	UFYJLJINUGVUHO-UHFFFAOYSA-N
DG(5-iso PGF2VI/16:0/0:0)	P	C37H66O8	638.47577	661.4644205	0.860684082	[M+Na]+	10.844	-	3	C18	-	-		-		-	HMDB0295488	-	-	-	-	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C=C[C@H](O)CCCCC	INOWNMWGGZDWQK-NCTYIEAGSA-N
2-Benzimidazolecarbamic acid	P	C8H7N3O2	177.05383	178.0616118	2.721185444	[M+H]+	1.143	-	3	C18	Organoheterocyclic compounds	Benzimidazoles		2-benzimidazolylcarbamic acids		-	HMDB0248994	-	-	-	29128	OC(=O)NC1=NC2=CC=CC=C2N1	WEYSQARHSRZNTC-UHFFFAOYSA-N
Phenylalanylglutamic acid	P	C14H18N2O5	294.12157	295.1286953	0.593994674	[M+H]+	6.844	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		3617-45-6	HMDB0028994	-	-	-	151134	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	JXWLMUIXUXLIJR-QWRGUYRKSA-N
3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one	P	C10H12N2OS	208.06703	209.0746499	1.537520447	[M+H]+	3.163	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		-		-	HMDB0246060	-	-	-	9837183	CC1SC(N(C)C1=O)C1=CN=CC=C1	FZXAQGVGSAANBR-UHFFFAOYSA-N
(2E)-2-dodecen-1-ol	P	C12H24O	184.18272	185.1901934	0.941713816	[M+H]+	0.046	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		-	HMDB0303903	-	-	-	5352845	[H]C(CO)=C([H])CCCCCCCCC	MLRYPOCSLBIUHY-ZHACJKMWSA-N
Hexaethylene glycol	P	C12H26O7	282.16786	283.1753954	0.834317119	[M+H]+	5.263	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		2615-15-8	HMDB0061822	-	-	-	17472	OCCOCCOCCOCCOCCOCCO	IIRDTKBZINWQAW-UHFFFAOYSA-N
N'-nitrosonornicotine	P	C9H11N3O	177.09021	178.0979223	2.32822732	[M+H]+	4.893	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyrrolidinylpyridines		16543-55-8	HMDB0041940	C16452	-	-	27919	O=NN1CCCC1C1=CN=CC=C1	XKABJYQDMJTNGQ-UHFFFAOYSA-N
3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile	P	C14H6F2N4O	284.05097	285.058235	0.123070838	[M+H]+	5.318	-	3	C18	Organoheterocyclic compounds	Azoles		Oxadiazoles		-	HMDB0248772	-	-	-	9838729	FC1=CN=C(C=C1)C1=NOC(=N1)C1=CC(F)=CC(=C1)C#N	RBSPCALDSNXWEP-UHFFFAOYSA-N
Acacetin 7-glucoside	P	C22H22O10	446.1213	447.1283024	0.6671098	[M+H]+	5.485	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		-	HMDB0302751	-	-	LMPK12110445	5321954	[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O	NLZCOTZRUWYPTP-MIUGBVLSSA-N
Glutaminyltryptophan	P	C16H20N4O4	332.14846	333.1551155	1.940481892	[M+H]+	5.287	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		66851-83-0	HMDB0028808	-	-	-	25176542	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O	ZQFAGNFSIZZYBA-AAEUAGOBSA-N
5'-N-Methylcarboxamidoadenosine	P	C11H14N6O4	294.10765	295.1152616	1.059507435	[M+H]+	5.312	-	3	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		-	HMDB0246883	-	-	-	288044	CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	PLYRYAHDNXANEG-UHFFFAOYSA-N
Salvianolic acid G	P	C20H18O10	418.09	419.0973113	0.027092499	[M+H]+	5.263	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		-	HMDB0041774	-	-	-	11683160	OC(=O)CC1=C(O)C(O)=CC=C1C=CC(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O	KFCMFABBVSIHTB-ZZXKWVIFSA-N
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol	P	C18H22F2N4O	348.17617	349.1835351	0.186896765	[M+H]+	5.316	-	3	C18	Organoheterocyclic compounds	Diazinanes		Piperazines		-	HMDB0249324	-	-	-	108046	OC(CCCN1CCN(CC1)C1=NC=C(F)C=N1)C1=CC=C(F)C=C1	ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
Ethyl 3-(methylthio)propanoate	P	C6H12O2S	148.0558	149.063171	0.479640771	[M+H]+	4.961	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acid derivatives		13327-56-5	HMDB0040413	-	-	-	61592	CCOC(=O)CCSC	YSNWHRKJEKWJNY-UHFFFAOYSA-N
Eletriptan	P	C22H26N2O2S	382.1715	383.1781826	1.615378525	[M+H]+	7.67	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		143322-58-1	HMDB0014361	-	-	-	77993	CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2	PWVXXGRKLHYWKM-LJQANCHMSA-N
(+/-)-2-(1-Methylpropyl)-4,6-dinitrophenol	P	C10H12N2O5	240.07462	241.0810407	3.662696844	[M+H]+	5.731	-	3	C18	Benzenoids	Phenols		Nitrophenols		88-85-7	HMDB0032559	C14302	-	-	6950	CCC(C)C1=C(O)C(=CC(=C1)N(=O)=O)N(=O)=O	OWZPCEFYPSAJFR-UHFFFAOYSA-N
4-Chlorobenzotrifluoride	P	C7H4ClF3	179.99536	181.0021254	2.970246905	[M+H]+	4.713	-	3	C18	Benzenoids	Benzene and substituted derivatives		Trifluoromethylbenzenes		98-56-6	HMDB0246394	-	-	-	-	FC(F)(F)C1=CC=C(Cl)C=C1	QULYNCCPRWKEMF-UHFFFAOYSA-N
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-	P	C12H24O5S	280.13445	281.1426883	3.349603539	[M+H]+	2.001	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	HMDB0243866	-	-	-	9926429	CCCCCCCCCC(=O)CC(O)S(O)(=O)=O	OTIFKYZNUYSJOU-UHFFFAOYSA-N
Azetirelin	P	C15H20N6O4	348.1546	349.1623849	1.392662866	[M+H]+	5.731	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		95729-65-0	HMDB0248799	-	-	-	13469008	NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CC(=O)N1	WBGUMUGCONUXFK-UHFFFAOYSA-N
6-Thiourate	P	C5H4N4O2S	184.0055	185.0125093	1.579963164	[M+H]+	0.585	-	3	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		-	HMDB0060417	C16613	map00983	-	3032417	OC1=NC2=C(N1)N=C(O)N=C2S	SXHQUGJSTGOXMD-UHFFFAOYSA-N
Tridodecylamine	P	C36H75N	521.58995	522.5969769	0.523656957	[M+H]+	11.315	-	3	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		102-87-4	HMDB0037822	-	-	-	7624	CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC	SWZDQOUHBYYPJD-UHFFFAOYSA-N
Dihydralazine	P	C8H10N6	190.09669	191.1042197	1.208514078	[M+H]+	5.849	-	3	C18	Organoheterocyclic compounds	Diazanaphthalenes		Benzodiazines		484-23-1	HMDB0251288	-	-	-	-	NN=C1NNC(=NN)C2=CC=CC=C12	VQKLRVZQQYVIJW-UHFFFAOYSA-N
Arginylglycine	P	C8H17N5O3	231.13314	232.1408135	1.615999687	[M+H]+	1.258	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		2418-67-9	HMDB0028709	-	-	-	142765	N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O	XUUXCWCKKCZEAW-YFKPBYRVSA-N
Nopalinic acid	P	C10H18N2O6	262.11649	263.1241448	1.353694218	[M+H]+	1.858	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		63409-16-5	HMDB0029437	C01683	-	-	4474580	NCCCC(NC(CCC(O)=O)C(O)=O)C(O)=O	UXZAXFPFSQRZOZ-UHFFFAOYSA-N
Benzyl edta	P	C17H22N2O8	382.13762	383.1446417	0.728186149	[M+H]+	4.816	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Tetracarboxylic acids and derivatives		-	HMDB0249072	-	-	-	129213	OC(=O)CN(CC(CC1=CC=CC=C1)N(CC(O)=O)CC(O)=O)CC(O)=O	DTRVZAALOQTDSF-UHFFFAOYSA-N
Dihydro-2,4-dimethyl-6-(2-methylpropyl)-4H-1,3,5-dithiazine	P	C9H19NS2	205.09589	206.102522	3.256836015	[M+H]+	4.732	-	3	C18	Organoheterocyclic compounds	Azacyclic compounds		Dithiazinanes		101517-86-6	HMDB0040334	-	-	-	71587382	CC(C)CC1NC(C)SC(C)S1	TWYULKMKVIUSSQ-UHFFFAOYSA-N
Methyl phenyl sulfide	P	C7H8S	124.03467	125.0428361	6.983105111	[M+H]+	1.892	-	3	C18	Organosulfur compounds	Thioethers		Aryl thioethers		100-68-5	HMDB0034448	-	-	-	7520	CSC1=CC=CC=C1	HNKJADCVZUBCPG-UHFFFAOYSA-N
1-Isopropyl citrate	P	C9H14O7	234.07396	235.0816985	1.873245012	[M+H]+	0.43	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Tricarboxylic acids and derivatives		1321-57-9	HMDB0032438	-	-	-	9816081	CC(C)OC(=O)CC(O)(CC(O)=O)C(O)=O	SKHXHUZZFVMERR-UHFFFAOYSA-N
N-Stearoyl Lysine	P	C24H48N2O3	412.36649	413.373533	0.623291638	[M+H]+	7.325	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0241946	-	-	-	18761004	CCCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(O)=O	VWYVABSAUVXYNS-UHFFFAOYSA-N
Enzastaurin	P	C32H29N5O2	515.23212	516.2391056	0.610195217	[M+H]+	9.046	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		N-alkylindoles		-	HMDB0251832	-	-	-	176167	CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C2CCN(CC3=CC=CC=N3)CC2)C2=CC=CC=C12	AXRCEOKUDYDWLF-UHFFFAOYSA-N
L-2-Aminoethyl seryl phosphate	P	C5H13N2O6P	228.05112	229.0587632	1.504803173	[M+H]+	4.688	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		1186-34-1	HMDB0031950	C03872	-	-	25201528	NCCOP(O)(=O)OCC(N)C(O)=O	UQDJGEHQDNVPGU-UHFFFAOYSA-N
MG(0:0/20:1(11Z)/0:0)	P	C23H44O4	384.32396	407.3131579	0.005371143	[M+Na]+	10.888	-	3	C18	Lipids and lipid-like molecules	Endocannabinoids		-		-	HMDB0011543	-	-	-	53480963	[H]C(CO)(CO)OC(=O)CCCCCCCCCC=C/CCCCCCCC	YRAZXZXQMMJRRV-KTKRTIGZSA-N
Arginylasparagine	P	C10H20N6O4	288.1546	289.1626876	2.733176833	[M+H]+	5.495	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		68040-95-9	HMDB0028704	-	-	-	53972225	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O	JSLGXODUIAFWCF-WDSKDSINSA-N
4-Coumaroyl-2-hydroxyputrescine	P	C13H18N2O3	250.13174	251.1391387	0.394578277	[M+H]+	5.069	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		24177-22-8	HMDB0033462	-	-	-	101755293	NCCC(O)CNC(=O)C=CC1=CC=C(O)C=C1	XBVRGBGSLROQIA-ZZXKWVIFSA-N
Erdafitinib	P	C25H30N6O2	446.24302	447.2495315	1.76707228	[M+H]+	10.472	-	3	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	HMDB0251903	-	-	-	-	COC1=CC(=CC(OC)=C1)N(CCNC(C)C)C1=CC=C2N=CC(=NC2=C1)C1=CN(C)N=C1	OLAHOMJCDNXHFI-UHFFFAOYSA-N
Pisatoside	P	C10H15NO7	261.08485	262.0923407	0.730312387	[M+H]+	1.439	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		18814-39-6	HMDB0039127	-	-	-	12314351	OCC1OC(OC2C=CNC2=O)C(O)C(O)C1O	FHWQHJHJIXDREE-UHFFFAOYSA-N
Lipoyllysine	P	C14H26N2O3S2	334.13849	335.1467544	2.886352327	[M+H]+	5.683	-	3	C18	Organoheterocyclic compounds	Dithiolanes		Lipoamides		20902-53-8	HMDB0012996	-	-	-	53481572	N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(O)=O	COTIXRRJLCSLLS-PIJUOVFKSA-N
1-Hexadecanethiol	P	C16H34S	258.23812	259.2453845	0.137391277	[M+H]+	10.387	-	3	C18	Organosulfur compounds	Thiols		Alkylthiols		-	HMDB0243888	-	-	-	-	CCCCCCCCCCCCCCCCS	ORTRWBYBJVGVQC-UHFFFAOYSA-N
Starch acetate	P	C12H18O9	306.09509	307.1025123	0.399676182	[M+H]+	5.071	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Tricarboxylic acids and derivatives		9045-28-7	HMDB0029891	-	-	-	19958317	CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O	LFSNZQYOCQSGEL-UHFFFAOYSA-N
Inolitazone	P	C27H26N4O4S	502.16748	503.1738483	1.855309143	[M+H]+	5.041	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		223132-37-4	HMDB0253489	-	-	-	9832447	CN1C(COC2=CC=C(CC3SC(=O)NC3=O)C=C2)=NC2=CC=C(OC3=CC(C)=C(N)C(C)=C3)C=C12	JCYNMRJCUYVDBC-UHFFFAOYSA-N
4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione	P	C18H10O3	274.063	275.070365	0.237125942	[M+H]+	5.246	-	3	C18	Benzenoids	Naphthalenes		Phenylnaphthalenes		56252-04-1	HMDB0041120	-	-	-	11818168	O=C1OC(=O)C2=C(C=CC3=C2C1=CC=C3)C1=CC=CC=C1	ISOSGRNBACDIEA-UHFFFAOYSA-N
N-(2-Hydroxyethyl)nicotinamide	P	C8H10N2O2	166.07423	167.0817328	1.221116298	[M+H]+	5.364	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridinecarboxylic acids and derivatives		-	HMDB0254988	-	-	-	72663	OCCNC(=O)C1=CN=CC=C1	SJZLOWYUGKIWAK-UHFFFAOYSA-N
1,2-Diazenedicarboxamide	P	C2H4N4O2	116.03343	117.0399475	6.743315526	[M+H]+	1.144	-	3	C18	Organic acids and derivatives	Organic carbonic acids and derivatives		-		-	HMDB0249610	-	-	-	31269	NC(=O)N=NC(N)=O	XOZUGNYVDXMRKW-UHFFFAOYSA-N
Liensinine	P	C37H42N2O6	610.30429	611.3122115	1.018266394	[M+H]+	9.218	-	3	C18	Organoheterocyclic compounds	Isoquinolines and derivatives		Benzylisoquinolines		2586-96-1	HMDB0033920	-	-	-	11621414	COC1=C(OC)C=C2C(CC3=CC(OC4=C(OC)C=C5CCN(C)C(CC6=CC=C(O)C=C6)C5=C4)=C(O)C=C3)N(C)CCC2=C1	XCUCMLUTCAKSOZ-UHFFFAOYSA-N
Ethyl (ethylthio)methyl disulfide	P	C5H12S3	168.01011	169.0175275	0.699308643	[M+H]+	0.557	-	3	C18	Organosulfur compounds	Organic disulfides		Dialkyldisulfides		183554-16-7	HMDB0033056	-	-	-	101410602	CCSCSSCC	YGYNDKHXDUVYFE-UHFFFAOYSA-N
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene	P	C13H8S2	228.00674	229.0144372	1.742198717	[M+H]+	4.847	-	3	C18	Organoheterocyclic compounds	Bi- and oligothiophenes		-		17257-07-7	HMDB0029735	-	-	-	176914	CC#CC1=CC=C(S1)C1=CC=C(S1)C#C	DZJGBWIIRBMCFS-UHFFFAOYSA-N
MG(0:0/i-13:0/0:0)	P	C16H32O4	288.23006	311.2191089	0.524301459	[M+Na]+	6.456	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0072870	-	-	-	131779651	[H]C(CO)(CO)OC(=O)CCCCCCCCCC(C)C	IORLMQCUGDELAY-UHFFFAOYSA-N
3,5-Dimethyl-1,2-cyclopentanedione	P	C7H10O2	126.06808	127.075542	1.284904712	[M+H]+	5.442	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		13494-07-0	HMDB0037027	-	-	-	61634	CC1CC(C)C(=O)C1=O	MIDXCONKKJTLDX-UHFFFAOYSA-N
(2S,2'S)-Pyrosaccharopine	P	C11H18N2O5	258.12157	259.129087	0.840874422	[M+H]+	1.457	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		38495-84-0	HMDB0038676	-	-	-	131752421	NC(CCCCN1C(CCC1=O)C(O)=O)C(O)=O	KZGLERZNBKMMPP-UHFFFAOYSA-N
2,5-Dimethyl-1,4-dithiane-2,5-diol	P	C6H12O2S2	180.02787	181.0358589	3.826450955	[M+H]+	2.758	-	3	C18	Organoheterocyclic compounds	Dithianes		-		55704-78-4	HMDB0033556	-	-	-	62105	CC1(O)CSC(C)(O)CS1	NHKIYYMFGJBOTK-UHFFFAOYSA-N
Heptaethylene glycol	P	C14H30O8	326.19407	327.2014621	0.282272682	[M+H]+	5.321	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		5617-32-3	HMDB0061835	-	-	-	79718	OCCOCCOCCOCCOCCOCCOCCO	XPJRQAIZZQMSCM-UHFFFAOYSA-N
Glycinamide, glycyl-L-prolyl-	P	C9H16N4O3	228.12224	229.1303166	3.404383698	[M+H]+	6.226	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0253016	-	-	-	22236830	NCC(=O)N1CCCC1C(=O)NCC(N)=O	JWWLMJFURJYNEX-UHFFFAOYSA-N
NeuNGc	P	C11H19NO10	325.1009	326.1081242	0.233030705	[M+H]+	6.076	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0062502	C03410	-	-	440001	OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O	FDJKUWYYUZCUJX-PGIATKPXSA-N
PA(8:0/10:0)	P	C21H41O8P	452.25391	475.243206	0.212326175	[M+Na]+	7.59	-	3	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphates		-	HMDB0115482	-	-	-	124222394	[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCC	PKMKMBYORDBKKH-LJQANCHMSA-N
Thiazole, 4,5-dihydro-2,4,4-trimethyl-	P	C6H11NS	129.06122	130.0692633	5.759086788	[M+H]+	1.425	-	3	C18	Organoheterocyclic compounds	Azolines		Thiazolines		-	HMDB0249392	-	-	-	-	CC1=NC(C)(C)CS1	RHYWBMKYLKNBET-UHFFFAOYSA-N
Thiodi-glycolic acid	P	C4H6O6S	181.98851	182.9962991	2.687794592	[M+H]+	1.133	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Dicarboxylic acids and derivatives		-	HMDB0247305	-	-	-	450430	OC(SC(O)C(O)=O)C(O)=O	GKKDCVYTLFTCSA-UHFFFAOYSA-N
Norfuraneol	P	C5H6O3	114.03169	115.0392688	2.444652298	[M+H]+	2.771	-	3	C18	Organoheterocyclic compounds	Dihydrofurans		Furanones		19322-27-1	HMDB0031859	-	-	-	4564493	CC1=C(O)C(=O)CO1	DLVYTANECMRFGX-UHFFFAOYSA-N
Arctinol	P	C13H12O2S2	264.02787	265.03559	1.590553736	[M+H]+	6.014	-	3	C18	Organoheterocyclic compounds	Bi- and oligothiophenes		-		-	HMDB0302303	-	-	-	46842526	CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)CO	RVVLUQPXASICPK-UHFFFAOYSA-N
MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)	P	C28H44O4	444.32396	467.3132328	0.163851358	[M+Na]+	9.926	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Monoradylglycerols		-	HMDB0011560	-	-	-	53480974	[H]C(CO)(CO)OC(=O)CCCCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CCC	AVASJSIRAIRDIT-JDPCYWKWSA-N
2,4,6-Trithiaheptane	P	C4H10S3	153.99446	155.0013004	2.984217984	[M+H]+	0.546	-	3	C18	Organosulfur compounds	Thioacetals		Dithioacetals		6540-86-9	HMDB0032547	-	-	-	399848	CSCSCSC	PQFOEUXAUYRCAY-UHFFFAOYSA-N
DG(16:1(9Z)/16:1(9Z)/0:0)	P	C35H64O5	564.47537	587.464712	0.251489054	[M+Na]+	11.734	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Diradylglycerols		-	HMDB0007128	-	-	LMGL02010011	9543679	[H][C@](CO)(COC(=O)CCCCCCCC=C/CCCCCC)OC(=O)CCCCCCCC=C/CCCCCC	HSQHRRHRYJNSOC-DWCRPSDDSA-N
(R)-Ruxolitinib	P	C17H18N6	306.15929	307.1670247	1.419955534	[M+H]+	5.322	-	3	C18	Organoheterocyclic compounds	Pyrrolopyrimidines		Pyrrolo[2,3-d]pyrimidines		-	HMDB0243698	-	-	-	-	N#CCC(C1CCCC1)N1C=C(C=N1)C1=C2C=CN=C2NC=N1	HFNKQEVNSGCOJV-UHFFFAOYSA-N
Mespirenone	P	C25H30O4S	426.18648	427.1943907	1.432848086	[M+H]+	5.333	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroid lactones		87952-98-5	HMDB0254483	-	-	-	13269064	CC(=O)SC1CC2=CC(=O)C=CC2(C)C2CCC3(C)C(C4CC4C33CCC(=O)O3)C12	CPHJTSJQUQZOLJ-UHFFFAOYSA-N
2',3'-Dideoxyuridine	P	C9H12N2O4	212.07971	213.0873537	1.620753126	[M+H]+	4.634	-	3	C18	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides		Pyrimidine 2',3'-dideoxyribonucleosides		9/5/5983	HMDB0245547	-	-	-	355836	OCC1CCC(O1)N1C=CC(=O)NC1=O	BTOTXLJHDSNXMW-UHFFFAOYSA-N
Fentin	P	C18H16OSn	368.02232	369.0296673	0.128497022	[M+H]+	4.78	-	3	C18	Benzenoids	Benzene and substituted derivatives		-		-	HMDB0240281	C18729	-	-	9907219	O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1	BFWMWWXRWVJXSE-UHFFFAOYSA-M
1-pentadecanoyl-glycero-3-phosphate	P	C18H37O7P	396.22769	397.2350268	0.092818147	[M+H]+	6.3	-	3	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphates		-	HMDB0062324	-	-	LMGP10050037	52929767	[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP(O)(O)=O	RZDCKQARKXMIQI-QGZVFWFLSA-N
12-Dehydroporson	P	C22H24O6	384.15729	385.1651814	1.539498818	[M+H]+	9.514	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acyl glycosides		171438-25-8	HMDB0041417	-	-	-	131753136	COC1=C2C=C(CC(=O)C(=O)CCCCC3=CC2=C(OC)C(OC)=C3O)C=C1	ACTVOSXZOZQENN-UHFFFAOYSA-N
PA(12:0/12:0(3-OH))	P	C27H53O9P	552.34272	553.3495664	0.821251474	[M+H]+	6.82	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acyl glycosides		-	-	-	-	-	-	[H][C@@](COC(=O)CCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CC(O)CCCCCCCCC	LKHSKDCKXWJWBE-WUBHUQEYSA-N
colistin	P	C9H19NO	157.14666	158.1539446	0.097850937	[M+H]+	6.486	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Quinone and hydroquinone lipids		1066-17-7	HMDB0014941	-	-	-	-	CC[C@@H](C)CCCCC(N)=O	RLLKFWVYAKQELP-MRVPVSSYSA-N
Diprotin A	P	C17H31N3O4	341.23146	342.238802	0.122989105	[M+H]+	5.288	-	3	C18	Organosulfur compounds	Thioethers		Dialkylthioethers		90614-48-5	HMDB0251473	-	-	-	-	[H][C@](C)(CC)[C@]([H])(N)C(=O)N1CCC[C@@]1([H])C(O)=N[C@]([H])(C(O)=O)[C@@]([H])(C)CC	JNTMAZFVYNDPLB-PEDHHIEDSA-N
N,N'-bis[(S)-1-methoxycarbonylethyl]fumaric diamide	P	C12H18N2O6	286.11649	287.1240221	0.811059038	[M+H]+	1.444	-	3	C18	-	-		-		-	-	-	-	-	-	[H]C(=C([H])C(O)=N[C@@]([H])(C)C(=O)OC)C(O)=N[C@@]([H])(C)C(=O)OC	NZYZLYFPFACZFH-JBGJSGBSSA-N
PA(12:0(3-OH)/12:0(3-OH))	P	C27H53O10P	568.33764	569.3449577	0.031081843	[M+H]+	8.123	-	3	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphoglycerols		-	-	-	-	-	-	[H][C@@](COC(=O)CC(O)CCCCCCCCC)(COP(O)(O)=O)OC(=O)CC(O)CCCCCCCCC	JJDJBKIJMBCEFT-DDJHWDJXSA-N
D-5-phenylhydantoin	P	C9H8N2O2	176.05858	177.0661774	1.689028601	[M+H]+	4.929	-	3	C18	Organoheterocyclic compounds	Azolidines		Imidazolidines		-	-	-	-	-	-	[H][C@@]1(N=C(O)N=C1O)C1=CC=CC=C1	NXQJDVBMMRCKQG-SSDOTTSWSA-N
Cyclo(4-hydroxy-R-Pro-S-Leu)	P	C11H18N2O3	226.13174	227.1391707	0.578046403	[M+H]+	1.485	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	[H][C@]1(O)CN2C(=O)[C@]([H])(CC(C)C)N=C(O)[C@@]2([H])C1	YEHIUWVXPQQDMC-HRDYMLBCSA-N
Botcineric acid	P	C22H38O8	430.25667	431.2631578	1.887596808	[M+H]+	5.561	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		-	-	-	-	-	-	[H]C(=C([H])[C@@]([H])(O)CCCCCC)C(=O)O[C@@]1([H])[C@]([H])(C)O[C@](C)([C@@]([H])(O)[C@@]([H])(C)C(O)=O)[C@@]([H])(O)[C@]1([H])C	CIZAXJJDWVUEEL-AFQFPRFFSA-N
Vicibactin-7101	P	C27H48N6O12	648.33302	649.3401002	0.339055595	[M+H]+	5.86	-	3	C18	-	-		-		-	-	-	-	-	-	-	QKQHATWRIIIRSS-UCGFNCKJSA-N
Pestalotiopamide E	P	C11H17NO5	243.11067	244.1183377	1.512683462	[M+H]+	2.006	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Dicarboxylic acids and derivatives		-	-	-	-	-	-	[H]C(=C(/C)CCOC(C)=O)C(O)=NCCC(O)=O	BTSIVTZQXXCWQD-FPLPWBNLSA-N
PSEUDO-ANISATIN	P	C15H22O6	298.14164	321.1308453	0.017760092	[M+Na]+	5.801	-	3	C18	Organoheterocyclic compounds	Lactones		-		-	-	-	-	-	-	O=C1OCC2(C)C(O)(C(=O)CC3(C1)C(C)CC(O)C23O)C	NOHXYGXFTACADH-JHLBFKOCSA-N
MITOMYCIN C	P	C15H18N4O5	334.12772	357.1164169	1.505736453	[M+Na]+	5.559	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Indolequinones		50-07-7	HMDB0014450	C06681	map01130	-	-	O=C1C2=C(C(=O)C(N)=C1C)C(COC(=N)O)C3(OC)N2CC4NC43	NWIBSHFKIJFRCO-WUDYKRTCSA-N
methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate	P	C14H18O6	282.11034	305.0999231	1.35809943	[M+Na]+	5.732	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	O=C(OC)CC(O)C1OC(C=2C=CC=CC2)C(O)C1O	YCKKAXDZPAQYOF-UHFFFAOYSA-N
bis-(acetyl)diaminopentane	P	C9H18N2O2	186.13683	209.1265708	2.905248537	[M+Na]+	5.282	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acid derivatives		-	-	-	-	-	-	OC(=NCCCCCN=C(O)C)C	FQKKPLXFGDCBJT-UHFFFAOYSA-N
AVOCADYNE	P	C17H32O3	284.23514	307.2243899	0.175399224	[M+Na]+	8.394	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		-	HMDB0035473	-	-	LMFA05000643	-	C#CCCCCCCCCCCCC(O)CC(O)CO	OHLQBKZXSJYBMK-UHFFFAOYSA-N
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid	P	C15H24O4	268.16746	291.1567985	0.516351839	[M+Na]+	5.892	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		-	-	-	-	-	-	O=C(O)CC(C)C1(C(=O)C(C)C)CC(=O)C(C)CC1	ZIOCYJNRYIRTQD-UHFFFAOYSA-N
1,2-dihydroxyheptadec-16-yn-4-yl acetate	P	C19H34O4	326.24571	349.2349126	0.008008381	[M+Na]+	6.671	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		-	-	-	-	LMFA05000645	-	O=C(OC(CCCCCCCCCCCC#C)CC(O)CO)C	FHGZOCAZNHYWAL-UHFFFAOYSA-N
(9Z,12E)-15,16-dihydroxyoctadeca-9,12-dienoic acid	P	C18H32O4	312.23006	335.2192021	0.185358079	[M+Na]+	8.131	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Lineolic acids and derivatives		-	-	-	-	-	-	O=C(O)CCCCCCCC=CCC=CCC(O)C(O)CC	LKLLJYJTYPVCID-JVVXYUKTSA-N
(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate	P	C14H19NO6	297.12124	298.128458	0.276102257	[M+H]+	5.087	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	O=C(OC1OC(C)C(O)C(O)C1O)C=2C=CC=CC2NC	XLGJBANZFAQPOK-UHFFFAOYSA-N
(2S)-2-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one	P	C11H18O5	230.11543	253.1049876	1.554154291	[M+Na]+	5.312	-	3	C18	Organoheterocyclic compounds	Pyrans		Pyranones and derivatives		-	-	-	-	-	-	O=C1OC(CC(OC)=C1)C(O)C(O)CCC	YLHOHANRUSKHKO-YWVKMMECSA-N
(2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one	P	C11H18O4	214.12051	237.1100913	1.780776433	[M+Na]+	5.572	-	3	C18	Organoheterocyclic compounds	Pyrans		Pyranones and derivatives		-	-	-	-	-	-	O=C1OC(CC(OC)=C1)C(O)CCCC	YFIMUDXPJZVJJO-UWVGGRQHSA-N
EQUILIN	P	C18H20O2	268.14633	291.1358384	1.150290209	[M+Na]+	7.123	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Oxosteroids		474-86-2	-	C14392	-	LMST02010026	-	O=C1CCC2C3=CCC4=CC(O)=CC=C4C3CCC12C	WKRLQDKEXYKHJB-HFTRVMKXSA-N
Dehydroabietamide	P	C20H29NO	299.22491	322.213955	0.517980963	[M+Na]+	10.602	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	N=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C	AKKQGFKWEDCWJK-UHFFFAOYSA-N
Glutamine	P	C5H10N2O3	146.06914	185.0324866	1.00349464	[M+K]+	1.289	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0003423	C00303	-	-	-	O=C(O)C(N)CCC(=N)O	ZDXPYRJPNDTMRX-VKHMYHEASA-N
tetradec-5-ynoic acid	P	C14H24O2	224.17763	242.2114499	0.088985275	[M+NH4]+	6.502	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	-	-	-	LMFA01030586	-	O=C(O)CCCC#CCCCCCCCC	RHOQRBVFJSAQTR-UHFFFAOYSA-N
Isocycloheximide	P	C15H23NO4	281.16271	304.1512434	2.370935331	[M+Na]+	6.385	-	3	C18	Organoheterocyclic compounds	Piperidines		Piperidinones		-	-	-	-	-	-	O=C1N=C(O)CC(C1)CC(O)C2C(=O)C(C)CC(C)C2	YPHMISFOHDHNIV-UHFFFAOYSA-N
albocycline	P	C18H28O4	308.19876	331.1879483	0.03780706	[M+Na]+	7.177	-	3	C18	Phenylpropanoids and polyketides	Macrolides and analogues		-		-	-	-	-	-	-	O=C1OC(C)C(C)CCC=C(C)C(OC)C=CC(O)(C=C1)C	BYWWNDLILWPPJP-REXWONOSSA-N
(6E)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol	P	C15H28O3	256.20385	279.193257	0.807807915	[M+Na]+	6.464	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	OC(CCC(=CCCC(O)(C=C)C)C)C(O)(C)C	BGUYVWYUIXKRDO-XYOKQWHBSA-N
(Z)-2-octylpent-2-enedioic acid	P	C13H22O4	242.15181	265.1413603	1.446488065	[M+Na]+	6.034	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	-	-	-	-	-	O=C(O)C(=CCC(=O)O)CCCCCCCC	NIXDINZDFZJZHG-LUAWRHEFSA-N
1-Pentanone, 3-hydroxy-1,5-diphenyl-	P	C17H18O2	254.13068	277.1198768	0.012648552	[M+Na]+	7.519	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	O=C(C=1C=CC=CC1)CC(O)CCC=2C=CC=CC2	QJUWGGININGVSC-UHFFFAOYSA-N
JACAGLABROSIDE B	P	C30H30O13	598.16864	599.176834	1.494594163	[M+H]+	10.61	-	3	C18	Lipids and lipid-like molecules	Saccharolipids		-		-	-	-	-	-	-	O=C1C=CC(O)(C=C1)CC(=O)OCC2OC(OC(=O)CC3(O)C=CC(=O)C=C3)C(OC(=O)CC=4C=CC=CC4)C(O)C2O	AIFVFVGRWAMEBM-GSQIWVKLSA-N
terrein	P	C8H10O3	154.063	172.0973167	3.353945068	[M+NH4]+	0.716	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Alcohols and polyols		-	-	-	-	-	-	O=C1C=C(C=CC)C(O)C1O	MHOOPNKRBMHHEC-HZIBQTDNSA-N
eupomatenoid 5	P	C19H18O3	294.12559	317.1148474	0.195027661	[M+Na]+	7.515	-	3	C18	Phenylpropanoids and polyketides	2-arylbenzofuran flavonoids		-		-	-	-	-	-	-	OC=1C=CC(=CC1OC)C=2OC3=CC=C(C=CC)C=C3C2C	HMGCTPMQYVGXSC-SNAWJCMRSA-N
(5E,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one	P	C10H14O4	198.08921	221.0787931	1.933940698	[M+Na]+	5.528	-	3	C18	Organoheterocyclic compounds	Oxocins		-		-	-	-	-	-	-	O=C1OC(C)CC(O)C=CC(O)C=C1	MKPZLFSGCUYQEY-IAROGAJJSA-N
Melezitose	P	C18H32O16	504.16904	543.1318611	0.751477701	[M+K]+	1.397	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		207511-10-2	HMDB0011730	C08243	-	-	-	OCC1OC(OC2C(O)C(OC2(OC3OC(CO)C(O)C(O)C3O)CO)CO)C(O)C(O)C1O	QWIZNVHXZXRPDR-WSCXOGSTSA-N
Melibiose	P	C12H22O11	342.11622	381.079083	0.985049487	[M+K]+	1.406	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		585-99-9	HMDB0000048	C05402	map00052;map02010	-	-	OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O	DLRVVLDZNNYCBX-ZZFZYMBESA-N
Chaulmoogric Acid	P	C18H32O2	280.24023	303.2296668	0.844924132	[M+Na]+	10.045	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	-	C08282	-	LMFA01140017	-	O=C(O)CCCCCCCCCCCCC1C=CCC1	XMVQWNRDPAAMJB-UHFFFAOYSA-N
3,5-dihydroxydecanoic acid	P	C10H20O4	204.13616	227.1260636	3.446896444	[M+Na]+	0.598	-	3	C18	Organic acids and derivatives	Hydroxy acids and derivatives		Medium-chain hydroxy acids and derivatives		-	-	-	-	-	-	O=C(O)CC(O)CC(O)CCCCC	WQZRAWSNEARGPQ-UHFFFAOYSA-N
1,2-dihydroxyheptadec-16-en-4-yl acetate	P	C19H36O4	328.26136	351.2505993	0.119709521	[M+Na]+	8.72	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty alcohols		-	-	-	-	LMFA05000642	-	O=C(OC(CCCCCCCCCCCC=C)CC(O)CO)C	MFLWBVVCOWPUBA-UHFFFAOYSA-N
2,6-dihydroxyanthraquinone	P	C14H8O4	240.04226	258.0761966	0.569119408	[M+NH4]+	6.162	-	3	C18	Benzenoids	Anthracenes		Anthraquinones		-	-	C14267	-	-	-	O=C1C2=CC=C(O)C=C2C(=O)C3=CC=C(O)C=C13	APAJFZPFBHMFQR-UHFFFAOYSA-N
hydroquinidine	P	C20H26N2O2	326.19943	365.1631382	1.557857474	[M+K]+	6.653	-	3	C18	Alkaloids and derivatives	Cinchona alkaloids		-		1435-55-8	HMDB0242615	C10696	-	-	-	OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC	LJOQGZACKSYWCH-WZBLMQSHSA-N
Carnosic Acid	P	C20H28O4	332.19876	371.1624017	1.329743362	[M+K]+	9.071	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		9/7/3650	HMDB0002358	-	-	-	-	O=C(O)C12C=3C(O)=C(O)C(=CC3CCC1C(C)(C)CCC2)C(C)C	QRYRORQUOLYVBU-VBKZILBWSA-N
N-(9-oxodecyl)acetamide	P	C12H23NO2	213.17288	214.1802828	0.482257537	[M+H]+	6.107	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Carboxylic acid derivatives		-	-	-	-	-	-	O=C(C)CCCCCCCCN=C(O)C	JRJBWKJICGFLDP-UHFFFAOYSA-N
D-(-)-salicin	P	C13H18O7	286.10525	304.1389779	0.251864613	[M+NH4]+	5.147	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		138-52-3	HMDB0003546	-	-	-	-	OCC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O	NGFMICBWJRZIBI-UHFFFAOYSA-N
Octaethylene glycol	P	C16H34O9	370.22028	393.2099197	1.187650139	[M+Na]+	5.364	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		5117-19-1	HMDB0094680	-	-	-	78798	OCCOCCOCCOCCOCCOCCOCCOCCO	GLZWNFNQMJAZGY-UHFFFAOYSA-N
Nonaethylene glycol	P	C18H38O10	414.2465	437.2362867	1.416353826	[M+Na]+	5.403	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		6155-96-0	-	-	-	-	4867	OCCOCCOCCOCCOCCOCCOCCOCCOCCO	YZUUTMGDONTGTN-UHFFFAOYSA-N
9-Fluorenone	P	C13H8O	180.05751	181.0643887	2.339908616	[M+H]+	4.82	-	3	C18	Benzenoids	Fluorenes		-		486-25-9	-	C06712	map01100;map01120;map00624	-	10241	O=C1C=2C=CC=CC2C=3C=CC=CC13	YLQWCDOCJODRMT-UHFFFAOYSA-N
Triglyme	P	C8H18O4	178.12051	179.1285709	4.271913751	[M+H]+	1.426	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Ethers		112-49-2	-	-	-	-	8189	O(C)CCOCCOCCOC	YFNKIDBQEZZDLK-UHFFFAOYSA-N
Salicylic acid	P	C7H6O3	138.0317	139.0391369	0.991762936	[M+H]+	0.749	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		63-36-5	HMDB0001895	C00805	map00621;map01120;map00624;map01061;map01100;map00626;map04075;map04976;map00360;map01110;map01053;map01220;map01130;map01070	-	338	O=C(O)C=1C=CC=CC1O	YGSDEFSMJLZEOE-UHFFFAOYSA-N
Justicidin G	P	C21H14O7	378.07396	379.0812824	0.059143264	[M+H]+	5.333	-	3	C18	Lignans, neolignans and related compounds	Arylnaphthalene lignans		-		-	-	-	-	-	-	O=C1OCC2=C1C=C3C(OC)=C4OCOC4=CC3=C2C=5C=CC=6OCOC6C5	VINGQMQXGDIELG-UHFFFAOYSA-N
7-Hydroxymitragynine	P	C23H30N2O5	414.21547	415.2221015	1.613999315	[M+H]+	10.555	-	3	C18	Alkaloids and derivatives	Corynanthean-type alkaloids		-		174418-82-7	HMDB0247263	-	-	-	-	O=C(OC)C(=COC)C1CC2C3=NC=4C=CC=C(OC)C4C3(O)CCN2CC1CC	RYENLSMHLCNXJT-ZHOKILCHSA-N
O-Acetylsolasodine	P	C29H45NO3	455.33994	456.3471861	0.11846612	[M+H]+	5.981	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Steroidal alkaloids		-	-	-	-	-	-	O=C(OC1CC2=CCC3C(CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C2(C)CC1)C	MCQNPWNREVNWDQ-UHFFFAOYNA-N
Quisqualic acid	P	C5H7N3O5	189.03857	190.0468667	5.272267892	[M+H]+	4.72	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		52809-07-1	HMDB0257060	C08296	-	-	-	O=C1ON(C(=O)N1)CC(N)C(=O)O	ASNFTDCKZKHJSW-REOHCLBHSA-N
Nicotinic Acid	P	C6H5NO2	123.03203	124.0395128	1.486012691	[M+H]+	1.428	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Pyridinecarboxylic acids and derivatives		59-67-6	HMDB0001488	C00253	map00760;map00960;map01060;map01064;map01100;map01110;map01120;map05133	-	-	O=C(O)C=1C=NC=CC1	PVNIIMVLHYAWGP-UHFFFAOYSA-N
Serylleucine	P	C9H18N2O4	218.12666	219.1340527	0.425120574	[M+H]+	5.127	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0029043	-	-	-	-	O=C(O)C(N=C(O)C(N)CO)CC(C)C	NFDYGNFETJVMSE-UHFFFAOYSA-N
Isoleucylglutamate	P	C11H20N2O5	260.13722	261.1437454	2.977771651	[M+H]+	7.388	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028906	-	-	-	-	O=C(O)CCC(N=C(O)C(N)C(C)CC)C(=O)O	KTGFOCFYOZQVRJ-UHFFFAOYSA-N
Sinapoylagmatine	P	C16H24N4O4	336.17976	337.1878985	2.494179201	[M+H]+	8.505	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		-	-	-	-	-	-	N=C(N)NCCCCN=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1	RMPWIMTWMOPCAR-UHFFFAOYSA-N
Ormosanine	P	C20H35N3	317.2831	318.2905264	0.398280788	[M+H]+	7.329	-	3	C18	Alkaloids and derivatives	Lupin alkaloids		Aloperine and related alkaloids		-	-	-	-	-	-	N1CCCCC1C23CN4CCCCC4C(CC5CCCNC52)C3	YUKCLPPRYNXRAF-UHFFFAOYSA-N
Cytidine	P	C9H13N3O5	243.08552	244.093175	1.460372938	[M+H]+	4.9	-	3	C18	Nucleosides, nucleotides, and analogues	Pyrimidine nucleosides		-		65-46-3	HMDB0000089	C00475	map00240;map01100	-	6175	N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O	UHDGCWIWMRVCDJ-XVFCMESISA-N
2-METHOXYRESORCINOL	P	C7H8O3	140.04735	141.0547544	0.745141847	[M+H]+	0.679	-	3	C18	Benzenoids	Phenols		Methoxyphenols		29267-67-2	HMDB0133970	-	-	-	-	OC1=CC=CC(O)=C1OC	QFYYAIBEHOEZKC-UHFFFAOYSA-N
SELENOCYSTAMINE	P	C4H12N2Se2	247.93309	248.9398199	2.299499058	[M+H]+	11.714	-	3	C18	Organometallic compounds	Organometalloid compounds		Organoselenium compounds		2697-61-2	-	-	-	-	-	[Se]([Se]CCN)CCN	QNGIKJLVQNCRRC-UHFFFAOYSA-N
N-ACETYLNEURAMINATE	P	C11H19NO9	309.10598	310.1131265	0.496704014	[M+H]+	1.391	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0000230	C00270	map00520;map01100	-	-	O=C(O)C1(O)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1	SQVRNKJHWKZAKO-LUWBGTNYSA-N
Alanyl-Leucine	P	C9H18N2O3	202.13174	203.1392909	1.24141033	[M+H]+	1.903	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028691	-	-	-	-	O=C(O)C(N=C(O)C(N)C)CC(C)C	RDIKFPRVLJLMER-UHFFFAOYSA-N
N6-Methyl-lysine	P	C7H16N2O2	160.12118	161.1286087	0.803941702	[M+H]+	5.013	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	O=C(O)C(N)CCCCNC	PQNASZJZHFPQLE-LURJTMIESA-N
Leucyl-Alanine	P	C9H18N2O3	202.13174	203.139286	1.216785266	[M+H]+	5.159	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0304783	-	-	-	-	O=C(O)C(N=C(O)C(N)CC(C)C)C	HSQGMTRYSIHDAC-BQBZGAKWSA-N
4-Nitrophenol	P	C6H5NO3	139.02694	140.0342977	0.414902752	[M+H]+	2.17	-	3	C18	Benzenoids	Phenols		Nitrophenols		100-02-7	HMDB0001232	C00870	map00627;map01120	-	980	O=N(=O)C1=CC=C(O)C=C1	BTJIUGUIPKRLHP-UHFFFAOYSA-N
4-(Dimethylamino)phenylthiocyanate	P	C9H10N2S	178.05647	179.0638398	0.392086876	[M+H]+	5.974	-	3	C18	Organosulfur compounds	Thioethers		Aryl thioethers		7152-80-9	-	-	-	-	23540	N#CSC1=CC=C(C=C1)N(C)C	WCCIEZDFRJREQJ-UHFFFAOYSA-N
4-Methoxy-2-methyl-N-phenylaniline	P	C14H15NO	213.11536	214.1220555	2.836542317	[M+H]+	6.927	-	3	C18	Benzenoids	Phenol ethers		Aminophenyl ethers		5395-56-2	-	-	-	-	162461	O(C1=CC=C(NC=2C=CC=CC2)C(=C1)C)C	CYMPUOGZUXAIMY-UHFFFAOYSA-N
Chloroxuron	P	C15H15ClN2O2	290.08221	291.090067	1.920098061	[M+H]+	4.616	-	3	C18	Benzenoids	Benzene and substituted derivatives		Diphenylethers		1982-47-4	HMDB0250129	C19075	-	-	16115	O=C(NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)N(C)C	IVUXTESCPZUGJC-UHFFFAOYSA-N
2-Naphthalenol	P	C10H8O	144.05751	145.064936	0.874317424	[M+H]+	0.582	-	3	C18	Benzenoids	Naphthalenes		Naphthols and derivatives		135-19-3	HMDB0012322	C11713	-	-	8663	OC=1C=CC=2C=CC=CC2C1	JWAZRIHNYRIHIV-UHFFFAOYSA-N
FR140423	P	C18H16F2N2O2S	362.09006	363.0964915	2.398677224	[M+H]+	4.89	-	3	C18	Organoheterocyclic compounds	Azoles		Pyrazoles		151506-44-4	-	-	-	-	132932	O=S(C=1C=CC(=CC1)C2=CC(=NN2C3=CC=C(OC)C=C3)C(F)F)C	JJAPPCJXQFKMJL-UHFFFAOYSA-N
Buturon	P	C12H13ClN2O	236.07164	237.0793596	1.77739354	[M+H]+	6.563	-	3	C18	Benzenoids	Benzene and substituted derivatives		N-phenylureas		3766-60-7	-	C19074	-	-	19587	O=C(NC1=CC=C(Cl)C=C1)N(C)C(C#C)C	BYYMILHAKOURNM-UHFFFAOYSA-N
N-(2-Furoyl)glycine	P	C7H7NO4	169.03751	170.0450581	1.467809157	[M+H]+	2.11	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0000439	-	-	-	-	O=C(O)CNC(=O)C=1OC=CC1	KSPQDMRTZZYQLM-UHFFFAOYSA-N
N-Nitrosopiperidine	P	C5H10N2O	114.07931	115.0868757	2.32942474	[M+H]+	1.19	-	3	C18	Organoheterocyclic compounds	Piperidines		Nitrosopiperidines		100-75-4	HMDB0243970	C19284	-	-	7526	O=NN1CCCCC1	UWSDONTXWQOZFN-UHFFFAOYSA-N
4-Chlorobenzophenone	P	C13H9ClO	216.03419	217.0416833	0.894650199	[M+H]+	7.106	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzophenones		134-85-0	-	-	-	-	8653	O=C(C=1C=CC=CC1)C2=CC=C(Cl)C=C2	UGVRJVHOJNYEHR-UHFFFAOYSA-N
1H-Benzotriazole-5-carboxylic acid	P	C7H5N3O2	163.03818	164.0456786	1.217873531	[M+H]+	1.141	-	3	C18	Organoheterocyclic compounds	Benzotriazoles		-		23814-12-2	-	-	-	-	72917	O=C(O)C=1C=CC=2N=NNC2C1	GUOVBFFLXKJFEE-UHFFFAOYSA-N
Flucytosine	P	C4H4FN3O	129.03384	130.0406046	4.149112233	[M+H]+	1.141	-	3	C18	Organoheterocyclic compounds	Diazines		Pyrimidines and pyrimidine derivatives		2022-85-7	HMDB0015231	D00323	-	-	3366	FC1=CN=C(O)NC1=N	XRECTZIEBJDKEO-UHFFFAOYSA-N
1-Hydroxybenzotriazole	P	C6H5N3O	135.04326	136.0510914	3.935123508	[M+H]+	1.141	-	3	C18	Organoheterocyclic compounds	Benzotriazoles		-		2592-95-2	HMDB0243899	-	-	-	75771	ON1N=NC=2C=CC=CC21	ASOKPJOREAFHNY-UHFFFAOYSA-N
2'-DEOXYURIDINE 5'-MONO-PHOS-PHATE	P	C9H13N2O8P	308.04096	309.0489661	2.292381179	[M+H]+	6.551	-	3	C18	Nucleosides, nucleotides, and analogues	Pyrimidine nucleotides		Pyrimidine deoxyribonucleotides		-	-	-	-	-	-	O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2	JSRLJPSBLDHEIO-SHYZEUOFSA-N
Climbazol	P	C15H17ClN2O2	292.09786	293.1058936	2.511398094	[M+H]+	6.357	-	3	C18	Benzenoids	Phenol ethers		-		38083-17-9	-	-	-	-	37907	O=C(C(OC1=CC=C(Cl)C=C1)N2C=NC=C2)C(C)(C)C	OWEGWHBOCFMBLP-UHFFFAOYSA-N
N4-Acetylsulfadimethoxine	P	C14H16N4O5S	352.08414	353.0917184	0.790852479	[M+H]+	1.862	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzenesulfonamides		24341-30-8	-	-	-	-	168167	O=S(=O)(NC=1N=C(OC)C=C(N1)OC)C2=CC=C(N=C(O)C)C=C2	DQWIIKBKAIPUPY-UHFFFAOYSA-N
Sufentanil	P	C22H30N2O2S	386.2028	387.2100767	0.060302388	[M+H]+	6.426	-	3	C18	Benzenoids	Benzene and substituted derivatives		Anilides		56030-54-7	HMDB0014846	C08022	-	-	41693	O=C(N(C=1C=CC=CC1)C2(COC)CCN(CCC=3SC=CC3)CC2)CC	GGCSSNBKKAUURC-UHFFFAOYSA-N
Cystine	P	C6H12N2O4S2	240.02385	241.0314676	1.323402928	[M+H]+	1.286	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		24645-67-8	HMDB0250712	C01420	-	-	595	O=C(O)C(N)CSSCC(N)C(=O)O	LEVWYRKDKASIDU-UHFFFAOYSA-N
Asparagine methyl ester	P	C5H10N2O3	146.06914	147.0764347	0.036123421	[M+H]+	1.316	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	O=C(OC)C(N)CC(=O)N	XWBUDPXCXXQEOU-UHFFFAOYSA-N
Acetylloboridin	P	C25H28O13	536.153	559.1427442	1.014977411	[M+Na]+	5.533	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	O=C(OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C	NWASWCGVBSEDJX-HYOIWIKGSA-N
Roccellin	P	C21H24O11	452.13186	475.1206721	0.857865608	[M+Na]+	5.235	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	O=C(OCC1OC(OC2=CC=3OC(=CC(=O)C3C(O)=C2C)C)C(OC(=O)C)C(O)C1O)C	AFCAWRFTSGVRQA-CMWLGVBASA-N
Caperatic acid	P	C21H38O7	402.26175	425.2508714	0.195321109	[M+Na]+	6.251	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Tricarboxylic acids and derivatives		-	-	-	-	-	-	O=C(OC)CC(O)(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCC	HMJJWFFZRCLIDN-UHFFFAOYSA-N
Tsitsikammamine A	P	C18H13N3O2	303.10078	304.1086764	1.967546016	[M+H]+	5.107	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Pyrroloquinolines		-	-	-	-	-	-	O=C1C=2NC=C(C=3C=CC(O)=CC3)C2C4=NCCC5=CNC1=C45	YEAXSAGTEKAYBH-UHFFFAOYSA-N
Leupeptin analogue LVR	P	C19H36N6O4	412.2798	413.2873685	0.65119642	[M+H]+	7.364	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	O=CC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)C(C)C)CCCN=C(N)N	SEQYPUIPGIGBNQ-UHFFFAOYSA-N
Cascaroside D	P	C27H32O13	564.1843	587.1740609	0.994163187	[M+Na]+	5.555	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C16800	-	-	-	O=C1C2=C(O)C=C(C=C2C(C=3C=CC=C(OC4OC(CO)C(O)C(O)C4O)C13)C5OC(CO)C(O)C(O)C5O)C	GQPFUOPPYJYZHE-PNPMJYILSA-N
PF-1052_130138	P	C26H39NO4	429.28791	452.2769442	0.386147951	[M+Na]+	8.732	-	3	C18	Organoheterocyclic compounds	Pyrrolidines		N-alkylpyrrolidines		-	-	-	-	-	-	O=C1C(C(=O)C(N1C)C(C)CC)=C(O)C2C(C=CC3CC(C)CC(C)C32)C4(OC4C)C	NPWKEUKXVOMELT-LNVKXUELSA-N
Fiscalin B_130006	P	C23H22N4O2	386.17428	387.1816267	0.120866283	[M+H]+	10.054	-	3	C18	Organoheterocyclic compounds	Diazanaphthalenes		Benzodiazines		-	-	-	-	-	-	O=C1NC(C2=NC=3C=CC=CC3C(=O)N2C1CC4=CNC=5C=CC=CC54)C(C)C	DNPSVQYQTPYSPH-VQTJNVASSA-N
Balofloxacin	P	C20H24FN3O4	389.17509	390.1819294	1.183561044	[M+H]+	5.561	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Quinoline carboxylic acids		127294-70-6	HMDB0248853	C13906	-	-	-	O=C(O)C1=CN(C2=C(OC)C(=C(F)C=C2C1=O)N3CCCC(NC)C3)C4CC4	MGQLHRYJBWGORO-UHFFFAOYSA-N
Lovastatin	P	C24H36O5	404.25628	427.2454997	0.048647007	[M+Na]+	6.929	-	3	C18	Organoheterocyclic compounds	Lactones		Delta valerolactones		75330-75-5	HMDB0014372	C07074	-	-	-	O=C1OC(CCC2C(C=CC3=CC(C)CC(OC(=O)C(C)CC)C32)C)CC(O)C1	PCZOHLXUXFIOCF-KMAFYUSPSA-N
Sulindac	P	C20H17FO3S	356.08824	357.0956856	0.408761297	[M+H]+	5.631	-	3	C18	Benzenoids	Indenes and isoindenes		-		38194-50-2	HMDB0014743	C01531	-	-	-	O=C(O)CC=1C=2C=C(F)C=CC2C(=CC3=CC=C(C=C3)S(=O)C)C1C	MLKXDPUZXIRXEP-MFOYZWKCSA-N
Busulfan	P	C6H14O6S2	246.02318	269.0118299	2.2360519	[M+Na]+	5.748	-	3	C18	Organic acids and derivatives	Organic sulfonic acids and derivatives		Organosulfonic acids and derivatives		55-98-1	HMDB0015143	C06862	-	-	-	O=S(=O)(OCCCCOS(=O)(=O)C)C	COVZYZSDYWQREU-UHFFFAOYSA-N
Acridine	P	C13H9N	179.0735	180.0808461	0.257388905	[M+H]+	6.647	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Benzoquinolines		260-94-6	HMDB0247968	C20141	-	-	9215	N=1C=2C=CC=CC2C=C3C=CC=CC13	DZBUGLKDJFMEHC-UHFFFAOYSA-N
Melperon	P	C16H22FNO	263.16854	264.1765161	2.569173747	[M+H]+	5.896	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		3575-80-2	HMDB0254429	D07309	-	-	15387	O=C(C1=CC=C(F)C=C1)CCCN2CCC(C)CC2	DKMFBWQBDIGMHM-UHFFFAOYSA-N
Tri(butoxyethyl)phosphate	P	C18H39O7P	398.24334	399.2500848	1.39421855	[M+H]+	8.906	-	3	C18	Organic acids and derivatives	Organic phosphoric acids and derivatives		Phosphate esters		78-51-3	-	C14446	-	-	6540	O=P(OCCOCCCC)(OCCOCCCC)OCCOCCCC	WTLBZVNBAKMVDP-UHFFFAOYSA-N
Flutamide	P	C11H11F3N2O3	276.07218	277.0796153	0.490250111	[M+H]+	5.077	-	3	C18	Benzenoids	Benzene and substituted derivatives		Trifluoromethylbenzenes		37209-54-4	HMDB0014642	C07653	map05215;map05200	-	3397	O=N(=O)C1=CC=C(N=C(O)C(C)C)C=C1C(F)(F)F	MKXKFYHWDHIYRV-UHFFFAOYSA-N
Acebutolol	P	C18H28N2O4	336.20491	337.211462	2.224803585	[M+H]+	5.198	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		68107-82-4	HMDB0015324	C06803	-	-	1978	O=C(C1=CC(N=C(O)CCC)=CC=C1OCC(O)CNC(C)C)C	GOEMGAFJFRBGGG-UHFFFAOYSA-N
Triethyl phosphate	P	C6H15O4P	182.0708	183.0781763	0.41883419	[M+H]+	5.875	-	3	C18	Organic acids and derivatives	Organic phosphoric acids and derivatives		Phosphate esters		78-40-0	HMDB0259191	-	-	-	6535	O=P(OCC)(OCC)OCC	DQWPFSLDHJDLRL-UHFFFAOYSA-N
Methiocarb-sulfoxide	P	C11H15NO3S	241.07727	242.0855081	3.891208159	[M+H]+	5.07	-	3	C18	Benzenoids	Benzene and substituted derivatives		Phenyl methylcarbamates		10/1/2635	-	-	-	-	17521	O=S(C=1C(=CC(OC(O)=NC)=CC1C)C)C	FNCMBMZOZQAWJA-UHFFFAOYSA-N
Baquiloprim	P	C17H20N6	308.17494	309.1819134	1.059682199	[M+H]+	5.253	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Aminoquinolines and derivatives		102280-35-3	HMDB0248865	-	-	-	9861430	N=C1NC=C(C(=N)N1)CC2=CC(=C(C3=NC=CC=C32)N(C)C)C	AIOWJIMWVFWROP-UHFFFAOYSA-N
5-Hydroxyflunixin	P	C14H11F3N2O3	312.07218	313.0799325	1.449902154	[M+H]+	5.556	-	3	C18	Benzenoids	Benzene and substituted derivatives		Trifluoromethylbenzenes		75369-61-8	-	-	-	-	12978215	O=C(O)C1=CC(O)=CN=C1NC2=CC=CC(=C2C)C(F)(F)F	JSXNJGKWSWRIGA-UHFFFAOYSA-N
Neosolaniol	P	C19H26O8	382.16277	383.1695079	1.470916445	[M+H]+	10.048	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		36519-25-2	HMDB0255530	-	-	-	13818797	O=C(OCC12CC(O)C(=CC2OC3C(O)C(OC(=O)C)C1(C)C43OC4)C)C	TVZHDVCTOCZDNE-WVJYZQHISA-N
2-amino-1,3,4-tetradecanetriol	P	C14H31NO3	261.23039	262.237848	0.604920679	[M+H]+	6.225	-	3	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		-	-	-	-	-	-	CCCCCCCCCCC(C(C(CO)N)O)O	QDBLJDVWLXPWOQ-UHFFFAOYSA-N
9-(alpha-D-glucosyl)dihydrozeatin	P	C16H25N5O6	383.18049	384.1879871	0.514408915	[M+H]+	4.91	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	CC(CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(C(O3)CO)O)O)O)CO	DRPMMLWYLAPTPK-CLORPHGJSA-N
Huperzine G	P	C18H26N2O3	318.19434	319.2017211	0.254836862	[M+H]+	5.141	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC1CC2CC(=C3CCCN4C3(C1)C2CCC4)NC(=O)C(=O)O	PQCFXUTVHDDVBP-SJBDTSRBSA-N
Lepadiformine B	P	C17H31NO	265.24056	266.2476598	0.754877297	[M+H]+	8.928	-	3	C18	Organoheterocyclic compounds	Azaspirodecane derivatives		-		-	-	-	-	-	-	CCCCC1CCC2CCCCC23N1C(CC3)CO	BGBFXHCJNCIRRA-YVSFHVDLSA-N
3-Deoxyestradiol	P	C18H24O	256.18272	257.18986	0.62444088	[M+H]+	8.22	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Estrane steroids		-	-	C14239	-	-	-	CC12CCC3C(C1CCC2O)CCC4=CC=CC=C34	MUENRDYXOADTOC-ZBRFXRBCSA-N
Chloriolide	P	C12H18O4	226.12051	227.1280205	0.930766784	[M+H]+	0.046	-	3	C18	Phenylpropanoids and polyketides	Macrolides and analogues		-		-	-	-	-	-	-	CC1CCCC(C=CC(C=CC(=O)O1)O)O	HUZUQWCSNJQLCI-SQQMHITHSA-N
Gly-L-Phe	P	C11H14N2O3	222.10044	223.1080812	1.536250014	[M+H]+	5.267	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN	JBCLFWXMTIKCCB-VIFPVBQESA-N
5-Formylbenzofuran	P	C9H6O2	146.03678	147.044295	1.472234988	[M+H]+	0.875	-	3	C18	Organoheterocyclic compounds	Benzofurans		-		-	-	-	-	-	-	C1=CC2=C(C=CO2)C=C1C=O	LLLBDLDNTMMZHL-UHFFFAOYSA-N
octahydropyrrolo[1,2-a]pyrimidine	P	C7H14N2	126.1157	127.1230822	0.652104234	[M+H]+	1.2	-	3	C18	Organoheterocyclic compounds	Pyrrolopyrimidines		-		-	-	-	-	-	-	C1CC2NCCCN2C1	IHGJZNUBLMAEGL-UHFFFAOYSA-N
Oncostemonol G	P	C32H48O4	496.35526	497.3625705	0.021171934	[M+H]+	10.252	-	3	C18	Benzenoids	Phenols		Benzenediols		-	-	-	-	-	-	C1=C(C=C(C=C1O)O)CCCCCCCCCC=CCCCCCCCCCC2=CC(=CC(=C2)O)O	VCUZIGUMUKBBSU-UPHRSURJSA-N
Achillamide	P	C17H20N2O6	348.13214	349.1391193	0.921221146	[M+H]+	5.18	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)(CC(=O)O)O	QKIROEHWPNQKQZ-SUMWQHHRSA-N
beta-fenchocamphorone	P	C11H18O	166.13576	167.1431317	0.431513781	[M+H]+	9.365	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		-	-	-	-	-	-	CC1(CC2CC1C(C2=O)(C)C)C	SGMAIFOCTCLBCB-UHFFFAOYSA-N
Octylamine	P	C8H19N	129.15175	130.159152	0.789837505	[M+H]+	5.309	-	3	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		111-86-4	HMDB0255916	C01740	-	-	-	CCCCCCCCN	IOQPZZOEVPZRBK-UHFFFAOYSA-N
Leu-Val-Gly	P	C13H25N3O4	287.18451	288.192249	1.52873461	[M+H]+	5.384	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)CC(C(=O)NC(C(C)C)C(=O)NCC(=O)O)N	AAKRWBIIGKPOKQ-ONGXEEELSA-N
5-borylporphine	P	C20H13BN4	320.12333	321.1312503	1.937787671	[M+H]+	5.443	-	3	C18	Organoheterocyclic compounds	Tetrapyrroles and derivatives		Porphyrins		-	-	-	-	-	-	[B]C1=C2C=CC(=N2)C=C3C=CC(=CC4=CC=C(N4)C=C5C=CC1=N5)N3	RTVHZRIAYRAECH-UHFFFAOYSA-N
Formylfusarochromanone	P	C16H20N2O5	320.13722	321.144296	0.699722522	[M+H]+	5.335	-	3	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	HMDB0038970	-	-	-	-	CC1(CC(=O)C2=C(O1)C=CC(=C2N)C(=O)CC(CO)NC=O)C	ZSARLQOBZZVZSB-UHFFFAOYSA-N
Asp Asn His	P	C14H20N6O7	384.13935	385.1468594	0.545186821	[M+H]+	5.805	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)N	VBVKSAFJPVXMFJ-CIUDSAMLSA-N
Pisumionoside	P	C19H32O9	404.20464	405.2109474	2.455656439	[M+H]+	5.138	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	HMDB0039947	-	-	-	-	CC(=O)C=CC1(C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O	PASRVRCWYGWSDQ-FBOCVPDYSA-N
Kadsuralignan B	P	C27H32O11	532.19447	533.2009636	1.515269469	[M+H]+	5.449	-	3	C18	Phenylpropanoids and polyketides	Tannins		Hydrolyzable tannins		-	-	-	-	-	-	CC1C(C2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C)OC)OC)OC)OC)OCO3)OC(=O)C	JTGLGTVZVIMKBZ-UEUMWDLYSA-N
3,8-Dimethoxy-5,7-dihydroxy-3',4'-methylenedioxyflavone	P	C18H14O8	358.06887	359.0753127	2.394296329	[M+H]+	4.913	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		-	-	-	-	LMPK12113266	-	COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC4=C(C=C3)OCO4)O)O	WGJDKSZLQCVWMG-UHFFFAOYSA-N
Bakankoside	P	C16H23NO8	357.14237	358.1501924	1.462822767	[M+H]+	8.483	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C09914	-	-	-	C=CC1C2CCNC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O	CYRRHDGXDUVPMO-ZASXJUAOSA-N
2-Hydroxy-3-carboxybenzalpyruvate	P	C11H8O6	236.03209	237.0403753	4.174402426	[M+H]+	1.218	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		-	-	C14095	map00626;map01120	-	-	C1=CC(=C(C(=C1)C(=O)O)O)C=CC(=O)C(=O)O	NCSHNHYNPKPIAU-SNAWJCMRSA-N
trans-2,4-hexadienal	P	C7H10O	110.07317	111.0808193	3.173590567	[M+H]+	5.474	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CC=CC(=CC=O)C	GDFRTXCPRPWIOJ-BDWKERMESA-N
Diethylpropion	P	C13H19NO	205.14666	206.154278	1.550123555	[M+H]+	5.149	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	HMDB0015072	C06954	-	-	-	CCN(CC)C(C)C(=O)C1=CC=CC=C1	XXEPPPIWZFICOJ-UHFFFAOYSA-N
(R)-8-Methylsulfinyloctyl isothiocyanate	P	C10H19NOS2	233.09081	234.0974873	2.671511168	[M+H]+	5.352	-	3	C18	Organosulfur compounds	Sulfoxides		-		-	HMDB0035923	-	-	-	-	CS(=O)CCCCCCCCN=C=S	BCRXKWOQVFKZAG-UHFFFAOYSA-N
3-(1H-Indol-3-yl)quinoline	P	C17H12N2	244.10005	245.1065285	3.365492096	[M+H]+	5.911	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		-		-	-	-	-	-	-	C1=CC=C2C(=C1)C=C(C=N2)C3=CNC4=CC=CC=C43	BJQHKICYZOBROI-UHFFFAOYSA-N
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide	P	C11H16N2O5	256.10592	257.1124404	3.043988968	[M+H]+	6.201	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0011648	C15497	-	-	-	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)CO)O)O	MAKBMGXNXXXBFE-TURQNECASA-N
Ser Val Leu	P	C14H27N3O5	317.19507	318.2024582	0.278051175	[M+H]+	4.957	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)CC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CO)N	YEDSOSIKVUMIJE-DCAQKATOSA-N
Anhydrolutein I	P	C40H54O	550.41746	551.4245831	0.32144686	[M+H]+	10.994	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Tetraterpenoids		-	HMDB0112260	-	-	LMPR01070964	-	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=C)C=CCC2(C)C)C)C	UIUSQYGQZRBKCC-NHWXEJKLSA-N
4beta-Hydroxycholesterol	P	C27H46O2	402.34978	403.3567248	0.88271536	[M+H]+	9.122	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Cholestane steroids		-	HMDB0244788	-	-	LMST01010014	-	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C	CZDKQKOAHAICSF-JSAMMMMSSA-N
Ile Thr Ile	P	C16H31N3O5	345.22637	346.2329442	2.102287175	[M+H]+	9.666	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)O)N	HJDZMPFEXINXLO-QPHKQPEJSA-N
Asp-Trp	P	C15H17N3O5	319.11682	320.1241077	0.038505322	[M+H]+	5.086	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0028764	-	-	-	-	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC(=O)O)N	ZARXTZFGQZBYFO-JQWIXIFHSA-N
Stemaphylline N-oxide	P	C17H29NO3	295.21474	296.2215986	1.495246701	[M+H]+	7.195	-	3	C18	Organoheterocyclic compounds	Pyrroloazepines		-		-	-	-	-	-	-	CC1CC(OC1=O)CC(C)C2CCCC[N+]3(C2CCC3)[O-]	PIGOWTVLTFOGSR-WCRYKSFZSA-N
Gemixanthone A	P	C26H24O11	512.13186	513.1392934	0.260554243	[M+H]+	5.458	-	3	C18	Organoheterocyclic compounds	Benzodioxanes		Phenylbenzodioxanes		-	-	-	-	-	-	COC1=CC(=CC(=C1O)OC)C2C(OC3=C(C=C4C(=C3O2)OC5=C(C4=O)C(=CC(=C5)O)OC)OC)CO	FKKSZBVQSIKKQM-CVDCTZTESA-N
Thonningine A	P	C23H18O8	422.10017	423.1078596	0.923029725	[M+H]+	5.149	-	3	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Furanocoumarins		-	-	-	-	LMPK12160034	-	CC(=C)C1=CC2=C(O1)C(=C3C(=C2OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)O)OC	DHHUFQCTMOFVTD-UHFFFAOYSA-N
3-hydroxydecanoylcarnitine	P	C17H33NO5	331.23587	332.2430729	0.293134479	[M+H]+	6.086	-	3	C18	Organic acids and derivatives	Hydroxy acids and derivatives		Beta hydroxy acids and derivatives		-	-	-	-	-	-	CCCCCCCC(CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)O	XZARHVHXYGIXLB-UHFFFAOYSA-N
Cardiobutanolide	P	C13H16O6	268.09469	269.1011372	3.181003014	[M+H]+	3.475	-	3	C18	Organoheterocyclic compounds	Lactones		Gamma butyrolactones		-	-	-	-	-	-	C1C(C(OC1=O)C(C(C(C2=CC=CC=C2)O)O)O)O	ITWCBKGNWXDVFP-ZGYLKHSLSA-N
Lys Leu	P	C12H25N3O3	259.18959	260.1971008	0.813219323	[M+H]+	4.077	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)CC(C(=O)O)NC(=O)C(CCCCN)N	ATIPDCIQTUXABX-UWVGGRQHSA-N
3-Tigloyloxynortropane	P	C12H19NO2	209.14158	210.1491235	1.164190382	[M+H]+	4.837	-	3	C18	Alkaloids and derivatives	Tropane alkaloids		-		-	-	-	-	-	-	CC=C(C)C(=O)OC1CC2CCC(C1)N2	KLFGVBUPYUSQKV-YBULNHEOSA-N
5-Methylangelicin	P	C12H8O3	200.04735	201.0550417	1.958110042	[M+H]+	5.66	-	3	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Furanocoumarins		-	-	C19444	-	-	-	CC1=CC2=C(C=CO2)C3=C1C=CC(=O)O3	ZJVOHJVSTORGLI-UHFFFAOYSA-N
(2-Naphthyl)methanol	P	C11H10O	158.07316	159.0806307	1.07977186	[M+H]+	5.447	-	3	C18	Benzenoids	Naphthalenes		-		-	HMDB0060303	C02909	map00626;map01120;map01220	-	-	C1=CC=C2C=C(C=CC2=C1)CO	MFGWMAAZYZSWMY-UHFFFAOYSA-N
2-Naphthaldehyde	P	C11H8O	156.05751	157.0650147	1.311574912	[M+H]+	5.438	-	3	C18	Benzenoids	Naphthalenes		-		66-99-9	HMDB0060349	C14099	map00626;map01120;map01220	-	-	C1=CC=C2C=C(C=CC2=C1)C=O	PJKVFARRVXDXAD-UHFFFAOYSA-N
Cryptocyanin	P	C25H25IN2	480.10625	481.1134039	0.304322239	[M+H]+	5.337	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Quinolones and derivatives		-	-	-	-	-	-	CCN1C=CC(=CC=CC2=CC=[N+](C3=CC=CC=C23)CC)C4=CC=CC=C41.[I-]	CEJANLKHJMMNQB-UHFFFAOYSA-M
Spiromassaritone	P	C11H12O5	224.06847	225.0759321	0.723609966	[M+H]+	1.433	-	3	C18	Organoheterocyclic compounds	Furofurans		-		-	-	-	-	-	-	CC1C2CC(=O)C(C13C(O2)C(=C)OC3=O)O	OVBNBTYAVURRMB-XXDCOFTHSA-N
Precocene II	P	C13H16O3	220.10995	221.1176264	1.709903873	[M+H]+	7.021	-	3	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	HMDB0256742	C09018	-	-	-	CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C	PTIDGSWTMLSGAH-UHFFFAOYSA-N
4-Methyl-3-oxoadipate	P	C7H10O5	174.05282	175.0603543	1.346353118	[M+H]+	1.453	-	3	C18	Organic acids and derivatives	Keto acids and derivatives		Medium-chain keto acids and derivatives		-	-	C18312	map01120;map01220;map00623	-	-	CC(CC(=O)O)C(=O)CC(=O)O	HKHNBKNLBZMXIV-UHFFFAOYSA-N
5alpha,9alpha-Epidioxy-(22E)-ergosta-7,22-diene-3beta,6beta-diol	P	C28H44O4	444.32396	445.3306004	1.484538831	[M+H]+	10.307	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Ergostane steroids		-	HMDB0038977	-	-	-	-	CC(C)C(C)C=CC(C)C1CCC2C1(CCC34C2=CC(C5(C3(CCC(C5)O)C)OO4)O)C	XCRHWCBOUDKLGM-BQYQJAHWSA-N
Ac-Tyr-OEt	P	C13H17NO4	251.11576	252.122944	0.461993684	[M+H]+	6.848	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	C01657	-	-	-	CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C	SKAWDTAMLOJQNK-LBPRGKRZSA-N
Osmundalactone	P	C6H8O3	128.04735	129.0547572	0.837200606	[M+H]+	1.432	-	3	C18	Organoheterocyclic compounds	Pyrans		Pyranones and derivatives		-	HMDB0031303	-	-	-	-	CC1C(C=CC(=O)O1)O	TVDPVFPVOHCHQM-UHFFFAOYSA-N
Caloxanthin sulfate	P	C40H56O6S	664.37976	665.3860792	1.476317629	[M+H]+	5.499	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Tetraterpenoids		-	-	-	-	LMPR01070148	-	CC1=C(C(CC(C1)OS(=O)(=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(C(C2(C)C)O)O)C)C)C	FXILFHWSQWCPCS-RJLXQHJHSA-N
Oncostemonol F	P	C32H46O6	526.32944	527.3365888	0.287361756	[M+H]+	5.938	-	3	C18	Benzenoids	Phenol esters		-		-	-	-	-	-	-	CC(=O)OC1=CC(=CC(=C1)O)CCCCCCCCCCCCCCCCC2=CC(=CC(=C2)OC(=O)C)O	YJDPHCQLIXRAGR-UHFFFAOYSA-N
Kermadecin E	P	C31H44O4	480.32396	481.3312717	0.02439052	[M+H]+	6.874	-	3	C18	Benzenoids	Phenols		1-hydroxy-4-unsubstituted benzenoids		-	-	-	-	-	-	CC(=CCC1=C(C=C2CCCCCCCCCCCCCCC3=CC(=C(C2=C1O)C(=C3)O)O)O)C	WIHCRONGALFTQZ-UHFFFAOYSA-N
Trp Phe Glu	P	C25H28N4O6	480.20089	481.2084108	0.459884306	[M+H]+	5.425	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC=C(C=C1)CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)N	YTVJTXJTNRWJCR-JBACZVJFSA-N
Broussonetine J	P	C22H40N2O7	444.28355	445.2913285	1.077030027	[M+H]+	5.571	-	3	C18	Organoheterocyclic compounds	Piperidines		N-acylpiperidines		-	-	-	-	-	-	CC(=O)N1CCCCC1C(C(CCCCCCC2C(C(C(N2C(=O)C)CO)O)O)O)O	YIEPZDPKKNJALX-BNAIZAOKSA-N
Acanthovagasteroid A	P	C27H44O2	400.33413	401.341072	0.894228853	[M+H]+	11.161	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Cholestane steroids		-	-	-	-	-	-	CC(C)CC=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)CO)C	CEDAPFOMKGAKTI-NRVHURELSA-N
24-methylene-19-norcholesta-1,3,5(10)-trien-3-ol	P	C27H40O	380.30791	381.3148485	0.950597575	[M+H]+	8.22	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Cholestane steroids		-	-	-	-	-	51041306	CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	WURDLURTNDQONP-WQGNMAKJSA-N
Gymnospermin	P	C20H38O3	326.2821	327.28926	0.429053948	[M+H]+	10.271	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CC(CCC1C2(CCCC(C2CC(C1(C)O)O)(C)C)C)CCO	YWSZCVUCKUUBBI-XNKWGQMISA-N
Brianodin D	P	C24H34O11	498.21011	499.218319	1.824603148	[M+H]+	5.42	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC1=CC2C(C(C3C(C=CC(C3(C)O)O)(C(C(C1)OC(=O)C)O)C)OC(=O)C)(C(C(=O)O2)(C)O)O	YTZFJBSCTCHJJN-IUCXHJHKSA-N
p-Benzoquinone	P	C6H4O2	108.02113	109.0286978	2.478975289	[M+H]+	1.423	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	HMDB0003364	C00472	map00627;map01120	-	-	C1=CC(=O)C=CC1=O	AZQWKYJCGOJGHM-UHFFFAOYSA-N
Dictamnoside L	P	C21H34O8	414.22537	415.2323835	0.691564928	[M+H]+	6.254	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC12CCC(C3(C1=CC(CC3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)CO2)O	VSFUYBZPSCPTNE-OOJVLVIZSA-N
4-Guanidinobutanal	P	C5H11N3O	129.09021	130.0976094	0.770332979	[M+H]+	1.27	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	C02647	map00330;map01100	-	-	C(CC=O)CN=C(N)N	VCOFTLCIPLEZKE-UHFFFAOYSA-N
Thymoquinol 2-O-beta-glucopyranoside	P	C16H24O7	328.1522	329.1594479	0.158633561	[M+H]+	7.975	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	CC1=C(C=CC(=C1C(C)C)O)OC2C(C(C(C(O2)CO)O)O)O	SOVYLMQJGNAWIN-YMILTQATSA-N
Neurodazine	P	C27H21ClN2O3	456.12407	457.1317046	0.733669482	[M+H]+	5.176	-	3	C18	Organoheterocyclic compounds	Azoles		Imidazoles		937807-66-4	-	-	-	-	-	COC1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(O3)C4=CC(=CC=C4)Cl)C5=CC=C(C=C5)OC	FEEOFPAEDSMOTO-UHFFFAOYSA-N
Physalin Y	P	C28H32O10	528.19955	529.2060906	1.437648241	[M+H]+	9.499	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Physalins and derivatives		-	-	-	-	-	-	CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC(CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)OCC2C(=O)O3)C	AMFDIHDGEZLBRP-INTHQURXSA-N
Memantine	P	C12H21N	179.1674	180.1747409	0.228211935	[M+H]+	6.318	-	3	C18	Organic nitrogen compounds	Organonitrogen compounds		Amines		19982-08-2	HMDB0015177	C13736	-	-	-	CC12CC3CC(C1)(CC(C3)(C2)N)C	BUGYDGFZZOZRHP-UHFFFAOYSA-N
Pedatisectine D	P	C9H14N2O3	198.10044	199.1079513	1.066870765	[M+H]+	4.822	-	3	C18	Organoheterocyclic compounds	Diazines		Pyrazines		-	-	-	-	-	-	CC1=NC=CN=C1CC(C(CO)O)O	KIUSNPVZHFRLAJ-UHFFFAOYSA-N
Longiflorone	P	C10H16O5	216.09978	217.1064491	2.919583782	[M+H]+	5.615	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC1(C(CC2C1C(=O)OCC2CO)O)O	CCTSZLOYMHLMHP-UHFFFAOYSA-N
8-Methoxykynurenate	P	C11H9NO4	219.05316	220.0599888	2.151211236	[M+H]+	1.596	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Quinoline carboxylic acids		-	HMDB0060426	C05830	map00380	-	-	COC1=CC=CC2=C1NC(=CC2=O)C(=O)O	BXZSKDOPGDPDEG-UHFFFAOYSA-N
4-(3-Indolyl)butane-1,2,3-triol	P	C12H15NO3	221.10519	222.1128088	1.441969123	[M+H]+	0.639	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		-	-	-	-	-	-	C1=CC=C2C(=C1)C(=CN2)CC(C(CO)O)O	HGOGRPFWQNMKHP-RYUDHWBXSA-N
2,3-Dihydrofarnesol	P	C15H28O	224.21401	225.2213673	0.255752823	[M+H]+	7.66	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	HMDB0032218	-	-	LMFA05000145	-	CC(CCC=C(C)CCC=C(C)C)CCO	OOOOFOPLSIWRAR-NTEUORMPSA-N
Andrachamine	P	C15H31NO2	257.23548	258.2428715	0.35552575	[M+H]+	8.234	-	3	C18	Organoheterocyclic compounds	Piperidines		-		-	-	-	-	-	-	CCCC(CC1CCCC(N1)CC(CCC)O)O	YASYAQIAFYRYBX-PYHGIMPFSA-N
Heitziamide B	P	C14H17NO4	263.11576	264.123244	0.699484193	[M+H]+	5.028	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Cinnamic acid amides		-	-	-	-	-	-	CC(C)CNC(=O)C=CC1=CC(=C2C(=C1)OCO2)O	DHMCGPVUHSTCIP-ONEGZZNKSA-N
Harzianopyridone	P	C14H19NO5	281.12632	282.1335867	0.118491001	[M+H]+	5.021	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	C10150	-	-	-	CC=CCC(C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O	FPYAYFJAGDIMEX-HQZHTGGTSA-N
Prosopinine	P	C16H33NO3	287.24604	288.2532172	0.427340941	[M+H]+	7.604	-	3	C18	Alkaloids and derivatives	-		-		-	-	-	-	LMSP01080049	-	CCC(CCCCCCCC1CCC(C(N1)CO)O)O	SEUBYHFHBZVRCC-QGAIPKOMSA-N
Sarmentosin epoxide	P	C11H17NO8	291.09542	292.1026627	0.196906763	[M+H]+	1.387	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C08341	-	-	-	C(C1C(C(C(C(O1)OCC2C(O2)(CO)C#N)O)O)O)O	MGWCXJDKHMCXRL-YMGPVYFXSA-N
Terezine B	P	C16H22N2O5	322.15287	323.1594287	2.301012792	[M+H]+	7.201	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)C1(C(=O)NC(C(=N1)OC)(C(C2=CC=CC=C2)O)O)OC	GOQWKAOJTXJMMW-WQVCFCJDSA-N
Sesbanimide A	P	C15H21NO7	327.1318	328.1389946	0.322140587	[M+H]+	5.014	-	3	C18	Organoheterocyclic compounds	Piperidines		Piperidinones		-	-	-	-	-	-	CC1C(=C)COC1(C2C(C(OCO2)C3CC(=O)NC(=O)C3)O)O	ULQATHQJWVNXEJ-UHFFFAOYSA-N
Antibiotic DOB 41	P	C19H18N2O6	370.11649	371.1234946	0.798198905	[M+H]+	5.526	-	3	C18	Organoheterocyclic compounds	Diazanaphthalenes		Benzodiazines		-	-	-	-	-	-	CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O)OC(=O)C(CO)OC	OSEDIRANPWGFRX-MEBBXXQBSA-N
Trovafloxacin	P	C20H15F3N4O3	416.10963	417.1165833	0.833235996	[M+H]+	5.489	-	3	C18	Organoheterocyclic compounds	Diazanaphthalenes		Naphthyridines		147059-72-1	HMDB0014823	C07664	-	-	-	C1C2C(C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F	WVPSKSLAZQPAKQ-SOSAQKQKSA-N
Fumifungin	P	C22H41NO7	431.2883	432.2961578	1.293381835	[M+H]+	6.918	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	-	-	-	-	-	CCCCCCC(CCCCCCC=CC(C(C(C(C(=O)O)N)O)OC(=O)C)O)O	OOEOVXMORBPOKC-NTCAYCPXSA-N
Hygromycin A	P	C23H29NO12	511.16898	512.1764034	0.241324749	[M+H]+	5.156	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0253302	C17579	map01130	-	-	CC(=CC1=CC(=C(C=C1)OC2C(C(C(O2)C(=O)C)O)O)O)C(=O)NC3C(C(C4C(C3O)OCO4)O)O	YQYJSBFKSSDGFO-IIHALWDASA-N
13beta,29-Dihydroxymilbemycin A3	P	C31H44O9	560.29854	561.305016	1.470728164	[M+H]+	5.147	-	3	C18	Phenylpropanoids and polyketides	Macrolides and analogues		Milbemycins		-	-	-	-	-	-	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)O)CO)OC1C	KYWVCYGVFODUCB-CVYFFTCRSA-N
Cyclomaltodextrin	P	C24H40O20	648.2113	649.2188423	0.373774605	[M+H]+	1.411	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C00973	-	-	-	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(O2)C(C5O)O)CO)CO)CO)O)O)O	CKMNPXWFAZLBNK-QOFYEYOWSA-N
2'-Hydroxy-3,4,4',6'-tetramethoxychalcone	P	C19H20O6	344.12599	345.1325887	2.037871795	[M+H]+	5.901	-	3	C18	Phenylpropanoids and polyketides	Linear 1,3-diarylpropanoids		Chalcones and dihydrochalcones		-	-	-	-	LMPK12120328	-	COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC	CEBBHGDAHZDJTP-FNORWQNLSA-N
Esprocarb	P	C15H23NOS	265.15004	266.1582871	3.571815479	[M+H]+	5.16	-	3	C18	Benzenoids	Benzene and substituted derivatives		-		85785-20-2	-	C14526	-	-	-	CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1	BXEHUCNTIZGSOJ-UHFFFAOYSA-N
2-Dodecanone	P	C12H24O	184.18272	185.1902221	1.097470523	[M+H]+	0.378	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		6175-49-1	HMDB0031019	-	-	LMFA12000163	-	CCCCCCCCCCC(=O)C	LSKONYYRONEBKA-UHFFFAOYSA-N
Lycoposerramine A	P	C18H29N3O2	319.22598	320.233138	0.444829039	[M+H]+	7.535	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		-		-	-	-	-	-	-	CC1CC2CC3C4C2(CCCN(CCC4)C)C5(C1)N3OC(=O)N5	WYFPRHAROKKVJQ-ZWDLGSCMSA-N
(-)-Blastmycinolactol	P	C9H16O3	172.10995	173.1175078	1.498146237	[M+H]+	5.71	-	3	C18	Organoheterocyclic compounds	Lactones		Gamma butyrolactones		-	-	-	-	-	-	CCCCC1C(C(OC1=O)C)O	LLALEXXCKCFLES-RNJXMRFFSA-N
4-tert-Butylphenol	P	C10H14O	150.10447	151.1119128	0.95112508	[M+H]+	5.037	-	3	C18	Benzenoids	Benzene and substituted derivatives		Phenylpropanes		225386-58-3	HMDB0032063	C14200	-	-	-	CC(C)(C)C1=CC=C(C=C1)O	QHPQWRBYOIRBIT-UHFFFAOYSA-N
Izumiphenazine A	P	C25H16N4O6	468.10699	469.1135383	1.605768301	[M+H]+	5.331	-	3	C18	Organoheterocyclic compounds	Diazanaphthalenes		Benzodiazines		-	-	-	-	-	-	C1C2C(C(C3=NC4=C(C=CC=C4O)N=C31)O)OC5=C2C6=NC7=C(C=CC=C7O)N=C6C(=C5)C(=O)O	LUHDREMZHBQHFC-MLIBEQFHSA-N
Spirostan	P	C27H44O2	400.33413	401.341478	0.119814491	[M+H]+	10.357	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Triterpenoids		-	-	C19662	-	-	-	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCCC6)C)C)C)OC1	INLFWQCRAJUDCR-LHVCHFHMSA-N
Eicosanedioic acid	P	C20H38O4	342.27701	343.2844729	0.475866539	[M+H]+	6.016	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acids and conjugates		-	HMDB0242141	-	-	LMFA01170035	-	C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O	JJOJFIHJIRWASH-UHFFFAOYSA-N
Crenulatoside C	P	C29H48O11	572.31966	573.3263237	1.111740219	[M+H]+	5.991	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	-	-	-	-	-	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC=C(C)CCC=C(C)CCC=C(C)C)O)O)O)OC(=O)C)O)O	POHNOYDSEMHHEI-QTAXWOTGSA-N
9-[(methylthio)nonyl]thiohydroximic acid	P	C10H21NOS2	235.10646	236.1130145	3.17106504	[M+H]+	1.419	-	3	C18	Organosulfur compounds	Thioamides		-		-	-	-	-	-	44237117	CSCCCCCCCCC(=S)NO	XVYHPPOLIATKBU-UHFFFAOYSA-N
3-Hydroxy-4-(3-methyl-2-butenyl)bibenzyl	P	C19H22O	266.16706	267.1736357	2.721308828	[M+H]+	7.352	-	3	C18	Phenylpropanoids and polyketides	Stilbenes		-		-	-	-	-	-	-	CC(=CCC1=C(C=C(C=C1)CCC2=CC=CC=C2)O)C	QRCZDCOFVYGFLN-UHFFFAOYSA-N
Bistratamide E	P	C25H34N6O4S2	546.2083	547.2161313	0.972625769	[M+H]+	5.522	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC1C2C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)NC(C(=N2)O1)C(C)C)C(C)C)C(C)C	USFFWHGVKNECEY-RUZYHRDJSA-N
3beta-Hydroxysolanascone beta-sophoroside	P	C27H42O12	558.26763	559.2744037	0.942822399	[M+H]+	5.942	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	-	-	-	-	-	CC1C(C(=O)C2CC3(C2(C14CCC3C4)C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O	KZKUQDVDJRRNRJ-WGZBLJFHSA-N
Thr Glu	P	C9H16N2O6	248.10084	249.1083564	0.872072001	[M+H]+	1.431	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(C(=O)NC(CCC(=O)O)C(=O)O)N)O	BECPPKYKPSRKCP-ZDLURKLDSA-N
Posoquenin	P	C11H14O7	258.07396	259.0811725	0.339212465	[M+H]+	6.642	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC1(C2C(C(C1O)O)C(=COC2=O)C(=O)OC)O	QWQJCCRASRUSDH-UHFFFAOYSA-N
Abacavir	P	C14H18N6O	286.15421	287.1616274	0.410376265	[M+H]+	6.788	-	3	C18	Nucleosides, nucleotides, and analogues	Nucleoside and nucleotide analogues		Cyclopentyl nucleosides		136470-78-5	HMDB0015182	C07624	-	-	-	C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO	MCGSCOLBFJQGHM-SCZZXKLOSA-N
3'-O-beta-Glucopyranosyl plumbagic acid methyl ester	P	C18H24O10	400.13695	401.1446924	1.105600268	[M+H]+	5.603	-	3	C18	Lipids and lipid-like molecules	Saccharolipids		-		-	-	-	-	-	-	CC(CC(=O)OC)C(=O)C1=C(C(=CC=C1)OC2C(C(C(C(O2)CO)O)O)O)O	ZVFWDSLLUZMSDS-DLDJOBQVSA-N
Arg Asp Met	P	C15H28N6O6S1	420.17911	421.1870682	1.566438941	[M+H]+	6.922	-	3	C18	Organic acids and derivatives	Peptidomimetics		Hybrid peptides		-	-	-	-	-	-	CSCCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)N	RRGPUNYIPJXJBU-GUBZILKMSA-N
3,7-Dihydroxy-2,4-dimethoxyphenanthrene 3-O-glucoside	P	C22H24O9	432.14203	433.1490734	0.59375799	[M+H]+	5.63	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	-	-	-	-	COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O	JFLVGRGATGWONA-LNBCOLIQSA-N
DODECA-2(E),4(E)-DIENOIC ACID ISOBUTYLAMIDE	P	C16H29NO	251.22491	252.2324097	0.794802335	[M+H]+	10.192	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		24738-51-0	-	-	-	-	-	CCCCCCCC=CC=CC(=O)NCC(C)C	BBRMJCAPNGJKEM-AQASXUMVSA-N
1-Hydroxy-2-naphthaldehyde	P	C11H8O2	172.05243	173.0600076	1.613467127	[M+H]+	5.488	-	3	C18	Benzenoids	Naphthalenes		Naphthols and derivatives		574-96-9	-	C11427	map01120;map01100;map01220;map00624	-	-	C1=CC=C2C(=C1)C=CC(=C2O)C=O	OITQDWKMIPXGFL-UHFFFAOYSA-N
ACENAPHTHYLENE	P	C12H8	152.0626	153.0704135	3.376605819	[M+H]+	0.551	-	3	C18	Benzenoids	Acenaphthylenes		-		208-96-8	HMDB0247900	-	-	-	-	C1=CC2=C3C(=C1)C=CC3=CC=C2	HXGDTGSAIMULJN-UHFFFAOYSA-N
5alpha-Androstan-2-en-17beta-ol	P	C19H30O	274.22967	275.2374896	1.894927555	[M+H]+	9.66	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Androstane steroids		-	-	C15298	-	-	-	CC12CCC3C(C1CCC2O)CCC4C3(CC=CC4)C	FEOWWOCANLUVIT-KYQPOWKGSA-N
4-HADNT O-glucoside	P	C13H17N3O10	375.0914	376.0990799	1.012787371	[M+H]+	4.822	-	3	C18	Benzenoids	Benzene and substituted derivatives		Toluenes		-	-	-	-	-	-	CC1=C(C=C(C=C1[N+](=O)[O-])NOC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-]	YBIKXELGQAEZAC-HENWMNBSSA-N
Streptonigrone	P	C24H22N4O7	478.14885	479.1563758	0.472150808	[M+H]+	5.386	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Bipyridines and oligopyridines		-	-	-	-	-	-	CC1=C(C(=C(NC1=O)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O	KDHCNBXWSJRGJW-UHFFFAOYSA-N
Cardiospermin	P	C11H17NO7	275.1005	276.1082236	1.539722469	[M+H]+	1.445	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C08328	-	-	-	C=C(CO)C(C#N)OC1C(C(C(C(O1)CO)O)O)O	MQTLCYHUTVTHFO-MPVQUNCYSA-N
Flustramine F	P	C18H23BrN2O	362.09938	363.1061339	1.508257034	[M+H]+	5.43	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Pyrroloindoles		-	-	-	-	-	-	CC(=O)N1C2C(CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C	FDLDLVGSFPJRLS-SJLPKXTDSA-N
(S)-(+)-Chelonin B	P	C19H21BrN2O2	388.07864	389.0855848	0.915229627	[M+H]+	5.433	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Tryptamines and derivatives		-	-	-	-	-	-	COC1=C(C=C(C=C1)C(CNCCC2=CNC3=CC=CC=C32)O)Br	WVUGPBDGSNGOCB-GOSISDBHSA-N
scyllo-Inosamine 4-phosphate	P	C6H14NO8P	259.04571	260.0532545	0.943994012	[M+H]+	5.388	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Alcohols and polyols		-	-	C01283	map00521;map01130	-	-	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)N	AYESCHMRXGYEFV-UYSNGIAKSA-N
3'-Acetylindicine	P	C17H27NO6	341.18384	342.1913894	0.731106482	[M+H]+	2.004	-	3	C18	Alkaloids and derivatives	-		-		-	-	-	-	-	-	CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)O)O	YFQPDKABPCMKCA-LDXOSZSPSA-N
Dehydropachyrrhizone	P	C20H12O7	364.05831	365.0665513	2.585492401	[M+H]+	1.397	-	3	C18	Phenylpropanoids and polyketides	Isoflavonoids		Rotenoids		-	-	-	-	LMPK12060061	-	COC1=C2C(=CC3=C1OC4=C(C3=O)C5=CC6=C(C=C5OC4)OCO6)C=CO2	MSXPSNDSSMJJME-UHFFFAOYSA-N
7,8,3',4',5'-Pentamethoxy-6'',6''-dimethylpyrano[2'',3'':5,6]flavone	P	C25H26O8	454.16277	455.1703815	0.685860527	[M+H]+	5.613	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		Pyranoflavonoids		-	-	-	-	LMPK12111409	-	CC1(C=CC2=C(O1)C3=C(C(=C2OC)OC)OC(=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C	LBCBUTFRVRCZPO-UHFFFAOYSA-N
Epigallocatechin 5,3',5'-trimethyl ether 3-O-gallate	P	C25H24O11	500.13186	501.1387337	0.852434776	[M+H]+	5.515	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		Flavans		-	-	-	-	LMPK12020140	-	COC1=CC(=CC(=C1O)OC)C2C(CC3=C(O2)C=C(C=C3OC)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	SMSODIBAMOCYJH-ZJSXRUAMSA-N
5-Hydroxymethylfurfuryl alcohol	P	C6H8O3	128.04735	129.054847	1.538490699	[M+H]+	0.639	-	3	C18	Organoheterocyclic compounds	Heteroaromatic compounds		-		-	-	C20443	map01120;map00365	-	-	C1=C(OC(=C1)CO)CO	DSLRVRBSNLHVBH-UHFFFAOYSA-N
Trihexanoin	P	C21H38O6	386.26684	387.2739618	0.461388177	[M+H]+	6.282	-	3	C18	Lipids and lipid-like molecules	Glycerolipids		Triradylcglycerols		-	HMDB0031125	-	-	-	-	CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC	MAYCICSNZYXLHB-UHFFFAOYSA-N
globosumone C	P	C13H16O7	284.08961	285.0965476	1.275589656	[M+H]+	4.784	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		-	-	-	-	-	-	CC1=CC(=CC(=C1C(=O)OCC(=O)C(C(C)O)O)O)O	QKZBVIRYEJQQDG-MADCSZMMSA-N
Coniochaeton A	P	C13H10O4	230.05791	231.0655322	1.400395661	[M+H]+	5.634	-	3	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	-	-	-	-	-	CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=O)CC3)O	TWADCDOVRHDLAF-UHFFFAOYSA-N
cis-5-Hydroxypipecolic acid	P	C6H11NO3	145.07389	146.0813238	0.922430639	[M+H]+	1.409	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1CC(NCC1O)C(=O)O	RKEYKDXXZCICFZ-RFZPGFLSSA-N
O-[(5Z)-dodecenoyl]carnitine	P	C19H35NO4	341.25661	342.2636017	0.903428915	[M+H]+	5.798	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	-	-	-	-	-	CCCCCCC=CCCCC(=O)OC(CCC(=O)[O-])[N+](C)(C)C	ZBZBZKZOFHGNRD-KHPPLWFESA-N
Erlangerin A	P	C27H28O11	528.16317	529.1711621	1.310424674	[M+H]+	5.172	-	3	C18	Lignans, neolignans and related compounds	Lignan lactones		-		-	-	-	-	-	-	CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C(C3(C1(COC3=O)O)O)C4=CC5=C(C=C4)OCO5)OC)OC)OC	YZRDGLILUWSIQK-UBBUEVTLSA-N
Baenzigeroside B	P	C27H38O12	554.23633	555.2428939	1.328138275	[M+H]+	5.466	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acyl glycosides		-	-	-	-	-	-	CC12CC(OC(=O)C1C3CC(C2CCCOC4C(C(C(C(O4)CO)O)O)O)(C(O3)C(=O)OC)C)C5=COC=C5	HQCSSBYQDUJZEE-UWYQQPGGSA-N
N-Dimethyl-2-aminoethylphosphonate	P	C4H12NO3P	153.05548	154.0625022	1.814995549	[M+H]+	0.612	-	3	C18	Organic acids and derivatives	Organic phosphonic acids and derivatives		Organic phosphonic acids		-	-	C05680	map00440	-	-	CN(C)CCP(=O)(O)O	QVUUJUCAEDDQDR-UHFFFAOYSA-N
N,N-Dihydroxy-L-tryptophan	P	C11H12N2O4	236.07971	237.0871864	0.747036232	[M+H]+	3.43	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Indolyl carboxylic acids and derivatives		-	HMDB0304419	C19717	-	-	-	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N(O)O	FKJQZUQEYSGYFZ-JTQLQIEISA-N
Fenitropan	P	C13H15NO6	281.08994	282.0973393	0.353290701	[M+H]+	5.56	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzyloxycarbonyls		-	-	C18938	-	-	-	CC(=O)OCC(C(C1=CC=CC=C1)OC(=O)C)[N+](=O)[O-]	AYBALPYBYZFKDS-OLZOCXBDSA-N
alpha-D-Sedoheptulopyranose 7-phosphate	P	C7H15O10P	290.04029	291.0479974	1.404584394	[M+H]+	5.621	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	-	C20956	map00525	-	-	C(C1C(C(C(C(O1)(CO)O)O)O)O)OP(=O)(O)O	CBIDVWSRUUODHL-OVHBTUCOSA-N
trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene	P	C20H18O2	290.13068	291.1383802	1.379341209	[M+H]+	2.259	-	3	C18	Benzenoids	Phenanthrenes and derivatives		Phenanthrols		-	HMDB0060517	C19490	map00980;map05204	-	-	CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=CC(C3O)O	YZIIKMBFHLJAFT-ICSRJNTNSA-N
Tilmacoxib	P	C16H19FN2O3S	338.11004	339.1171453	0.575743515	[M+H]+	4.912	-	3	C18	Organoheterocyclic compounds	Azoles		Oxazoles		-	HMDB0259094	-	-	-	-	CC1=NC(=C(O1)C2=CC(=C(C=C2)S(=O)(=O)N)F)C3CCCCC3	MIMJSJSRRDZIPW-UHFFFAOYSA-N
Garcimangosone D	P	C19H20O9	392.11073	393.1172025	2.110333354	[M+H]+	5.685	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0038066	-	-	-	-	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O	CCXXIROIENJKKR-LQDZTQBFSA-N
Maoecrystal I	P	C22H30O8	422.19407	423.2012484	0.288118779	[M+H]+	5.535	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CC(=O)OCC1(C(CC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)O)C	HMWUNMFAGJJPBJ-MAZUHHGLSA-N
Phe Leu Arg	P	C21H34N6O4	434.26415	435.2714131	0.084873184	[M+H]+	8.651	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)N	XMQSOOJRRVEHRO-ULQDDVLXSA-N
(-)-Nepetaside	P	C16H26O8	346.16277	347.1699944	0.218353256	[M+H]+	5.39	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	HMDB0038149	-	-	-	-	CC1COC(=O)C2C1CC(C2C)OC3C(C(C(C(O3)CO)O)O)O	CUIDBUWFCFYEPL-PIFFKTMJSA-N
LysoPE(0:0/20:2(11Z,14Z))	P	C25H48NO7P	505.31684	506.3247923	1.290895196	[M+H]+	9.1	-	3	C18	Lipids and lipid-like molecules	Glycerophospholipids		Glycerophosphoethanolamines		-	HMDB0011483	-	-	LMGP02050047	-	CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN	NHBRVTKHMMOYTG-XBJNFHHOSA-N
Tyr Asn Tyr	P	C22H26N4O7	458.18015	459.1878664	0.908861912	[M+H]+	9.127	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC(=CC=C1CC(C(=O)NC(CC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N)O	NSTPFWRAIDTNGH-BZSNNMDCSA-N
N-Acetylaspidospermidine	P	C21H28N2O	324.22016	325.2271311	1.014316787	[M+H]+	7.777	-	3	C18	Alkaloids and derivatives	Aspidospermatan-type alkaloids		-		-	-	-	-	-	-	CCC12CCCN3C1C4(CC3)C(CC2)N(C5=CC=CC=C45)C(=O)C	GAVJVWWZBPAPEL-XRXFAXGQSA-N
19-Hydroxyconopharyngine	P	C23H30N2O6	430.21039	431.2168324	1.993353457	[M+H]+	8.664	-	3	C18	Alkaloids and derivatives	Ibogan-type alkaloids		-		-	-	-	-	-	-	CCC1CC2CC3(C1N(C2O)CCC4(C3=NC5=CC(=C(C=C54)OC)OC)O)C(=O)OC	LXBNNYYLVRZZCZ-YBRYQPLPSA-N
(E)-2-(Methoxycarbonylmethyl)butenedioate	P	C7H8O6	188.03209	189.0397355	1.837594009	[M+H]+	2.189	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Tricarboxylic acids and derivatives		-	-	C11515	-	LMFA01020393	-	COC(=O)CC(=CC(=O)O)C(=O)O	MRNZYUAGJLJQAM-DUXPYHPUSA-N
Pro Arg Leu	P	C17H32N6O4	384.2485	385.2561519	0.915803968	[M+H]+	7.078	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1	VCYJKOLZYPYGJV-AVGNSLFASA-N
Holadysenterine	P	C23H38N2O3	390.28824	391.2948739	1.706573447	[M+H]+	7.414	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Hydroxysteroids		-	-	-	-	-	-	CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N)C)CO)N(C(=O)C)O	GPRPCDRSJAFGHU-PQHDWWGMSA-N
Alstovine	P	C21H26N2O5	386.18417	387.1914775	0.019295985	[M+H]+	5.179	-	3	C18	Alkaloids and derivatives	Strychnos alkaloids		-		-	-	-	-	-	-	CC(C1(CN2CCC34C2CC1C(=C3NC5=C4C=CC(=C5)OC)C(=O)OC)O)O	NFIFPWIZYHMYPQ-YVPYWHSZSA-N
5,3',5'-Trihydroxy-3,6,7,8,4'-pentamethoxyflavone	P	C20H20O10	420.10565	421.1130445	0.224871096	[M+H]+	5.603	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		-	-	-	-	LMPK12113361	-	COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC)O	LNCBEMLMMVNPOD-UHFFFAOYSA-N
6,7,8,3',4',5'-Hexamethoxyisoflavone	P	C21H22O8	402.13147	403.138616	0.382908555	[M+H]+	5.631	-	3	C18	Phenylpropanoids and polyketides	Isoflavonoids		O-methylated isoflavonoids		-	-	-	-	-	-	COC1=CC(=CC(=C1OC)OC)C2=COC3=C(C(=C(C=C3C2=O)OC)OC)OC	OOEIHSIXXSHLPL-UHFFFAOYSA-N
Dicumarol	P	C19H12O6	336.06339	337.0711118	1.255022673	[M+H]+	5.347	-	3	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Hydroxycoumarins		-	HMDB0014411	C00796	-	-	-	C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O	DOBMPNYZJYQDGZ-UHFFFAOYSA-N
4,5-Dihydromelampodin B	P	C17H20O7	336.1209	337.1280115	0.560693944	[M+H]+	6.073	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene lactones		-	-	-	-	-	-	CC(=O)OC1CCC(CC2C(C3C=C1C(=O)O3)C(=C)C(=O)O2)CO	GJZCYYPVEVTANZ-MQFWEAQZSA-N
5-(4,5-Dihydroxypentyl)uracil	P	C9H14N2O4	214.09536	215.1029254	1.23955884	[M+H]+	4.895	-	3	C18	Organoheterocyclic compounds	Diazines		Pyrimidines and pyrimidine derivatives		-	-	-	-	-	-	C1=C(C(=O)NC(=O)N1)CCCC(CO)O	AMIOJPURYLGJEG-UHFFFAOYSA-N
1,2-Naphthoquinone	P	C10H6O2	158.03678	159.0443177	1.504073096	[M+H]+	5.454	-	3	C18	Benzenoids	Naphthalenes		Naphthoquinones		524-42-5	HMDB0244101	C14783	map00980;map05204	-	-	C1=CC=C2C(=C1)C=CC(=O)C2=O	KETQAJRQOHHATG-UHFFFAOYSA-N
(2R-trans)-2-Butyl-5-heptyl-pyrrolidine	P	C15H31N	225.24565	226.2531713	0.982322163	[M+H]+	6.995	-	3	C18	Organoheterocyclic compounds	Pyrrolidines		-		-	-	-	-	-	-	CCCCCCCC1CCC(N1)CCCC	FIXZYWKWWCBXRZ-HUUCEWRRSA-N
Victoxinine	P	C17H29NO	263.22491	264.2323011	0.346094763	[M+H]+	6.184	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Sesquiterpenoids		-	-	-	-	-	-	CC(C)C1CCC2(C3C1C(C2=C)CN(C3)CCO)C	DROLRDZYPMOKLM-BIVLZKPYSA-N
Trp Phe Tyr	P	C29H30N4O5	514.22162	515.2285875	0.646686697	[M+H]+	6.302	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)N	NECCMBOBBANRIT-RNXOBYDBSA-N
Arisugacin C	P	C27H32O6	452.21989	453.2270871	0.227587811	[M+H]+	5.198	-	3	C18	Organoheterocyclic compounds	Naphthopyrans		-		-	-	-	-	-	-	CC1(C(=O)CCC2(C1(CCC3(C2CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)O)C)C	XKDGQMPLQPRTCS-HHPVDLARSA-N
Pimelotide C	P	C30H42O9	546.28288	547.2895725	1.112125344	[M+H]+	5.084	-	3	C18	Phenylpropanoids and polyketides	Macrolides and analogues		-		-	-	-	-	-	50900411	CC1CCCCCCCC23OC4C5C6C(O6)(C(C78C(C1C(O7)(OC8=O)C)C5(O2)C(CC4(O3)C(=C)C)C)O)CO	XRYQMTUHMOLDGS-STHVRRCPSA-N
9-Methoxyellipticine	P	C18H16N2O	276.12626	277.1331517	1.478733707	[M+H]+	5.101	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Carbazoles		-	HMDB0247602	-	-	-	-	CC1=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)OC)C	BKRMCDAOAQWNTG-UHFFFAOYSA-N
5-Methoxymaculine	P	C14H11NO5	273.06372	274.0703547	2.436519597	[M+H]+	5.158	-	3	C18	Organoheterocyclic compounds	Quinolines and derivatives		Furanoquinolines		-	-	-	-	-	-	COC1=C2C=COC2=NC3=CC4=C(C(=C31)OC)OCO4	GJMFVFKPADGXCP-UHFFFAOYSA-N
(2E)-2,6-Dimethyl-2,5-heptadienoic acid beta-D-glucopyranosyl ester	P	C15H24O7	316.1522	317.1595011	0.003540823	[M+H]+	5.573	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0035136	-	-	-	-	CC(=CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C	BHPXBBXWEPCSOK-RMKNXTFCSA-N
7-Methyladenine	P	C6H7N5	149.07015	150.0775805	0.875400441	[M+H]+	2.704	-	3	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		935-69-3	HMDB0011614	C02241	-	-	-	CN1C=NC2=NC=NC(=C21)N	HCGHYQLFMPXSDU-UHFFFAOYSA-N
Ningpeisine	P	C28H47NO2	429.36068	430.3677512	0.53290094	[M+H]+	7.073	-	3	C18	Organoheterocyclic compounds	Piperidines		-		-	-	-	-	-	-	CC1CCC(N(C1)C)C(C)C2CCC3C(C2C)CC4C3CC(=O)C5C4(CCC(C5)O)C	UBMXONPUBFQLKA-BQUVWSHHSA-N
Pregnan-21-al	P	C21H34O	302.26096	303.2689071	2.140956136	[M+H]+	9.351	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Pregnane steroids		-	-	C00891	-	LMST02030162	-	CC12CCCCC1CCC3C2CCC4(C3CCC4CC=O)C	UJWPMRYSXHLYMB-XFNFOBRPSA-N
N5-Methyl-L-glutamine	P	C6H12N2O3	160.08479	161.0921024	0.077495214	[M+H]+	1.425	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	C03153	-	-	-	CNC(=O)CCC(C(=O)O)N	ONXPDKGXOOORHB-BYPYZUCNSA-N
O-acryloyl-L-carnitine	P	C10H17NO4	215.11576	216.1233877	1.523483342	[M+H]+	2.002	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty acid esters		-	-	-	-	-	-	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)C=C	YUCNWOKTRWJLGY-MRVPVSSYSA-N
5-(4-HYDROXYPHENYL)-5-PHENYLHYDANTOIN	P	C15H12N2O3	268.08479	269.0916404	1.677234128	[M+H]+	4.784	-	3	C18	Organoheterocyclic compounds	Azolidines		Imidazolidines		2784-27-2	HMDB0041905	-	-	-	-	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O	XEEDURHPFVXALT-UHFFFAOYSA-N
Arg Pro Tyr	P	C20H30N6O5	434.22777	435.2358384	1.769560415	[M+H]+	6.445	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1CC(N(C1)C(=O)C(CCCN=C(N)N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O	OWSMKCJUBAPHED-JYJNAYRXSA-N
Canagliflozin	P	C24H25FO5S	444.14067	445.1476048	0.82216305	[M+H]+	5.419	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		842133-18-0	HMDB0249580	-	-	-	-	CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F	XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Nummularine F	P	C23H32N4O4	428.24236	429.2500008	0.795913478	[M+H]+	6.435	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	C10011	-	-	-	CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)CN(C)C	JPEVGZLXTREPOA-WRFCVBCGSA-N
(+/-)-Altenuic acid II	P	C15H14O8	322.06887	323.0762319	0.192211054	[M+H]+	5.351	-	3	C18	Organoheterocyclic compounds	Benzofurans		Benzofuranones		-	-	-	-	-	-	CC1(C2(CC(=O)O1)C3=C(C(=CC(=C3)OC)O)C(=O)O2)CC(=O)O	FZUJVQNLGIAENK-GJZGRUSLSA-N
Carvone	P	C10H14O	150.10447	151.1120133	1.620731674	[M+H]+	0.619	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		2244-16-8	HMDB0035824	C11383	map00902;map00903;map01110	-	-	CC1=CCC(CC1=O)C(=C)C	ULDHMXUKGWMISQ-UHFFFAOYSA-N
Tricalysioside S	P	C28H46O10	542.3091	543.3173759	1.799614548	[M+H]+	5.028	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	-	-	-	-	-	CC(=O)OC1C23CCC4C(CCCC4(C2CCC(C3)C1(COC5C(C(C(C(O5)CO)O)O)O)O)C)(C)CO	AJBOEXBQXOZTLY-NYEAKCOISA-N
beta-Citronellol	P	C10H20O	156.15141	157.1588497	0.894440915	[M+H]+	0.444	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Monoterpenoids		-	HMDB0035094	C09849	map01062;map00281;map01110	LMPR0102010008	-	CC(CCC=C(C)C)CCO	QMVPMAAFGQKVCJ-UHFFFAOYSA-N
Justicidin E	P	C20H12O6	348.06339	349.0711739	1.390195952	[M+H]+	4.787	-	3	C18	Lignans, neolignans and related compounds	Arylnaphthalene lignans		-		-	-	-	-	-	-	C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1	VSMWRDYVLPCABE-UHFFFAOYSA-N
Brachystemidine C	P	C15H18N2O6	322.11649	323.1236345	0.482772884	[M+H]+	5.12	-	3	C18	Organoheterocyclic compounds	Pyrroles		Pyrrole carboxylic acids and derivatives		-	-	-	-	-	-	COC1CC(C(=O)N1C2C(=CCO2)COC(=O)C3=CC=CN3)O	XXNXFWDNPYKFDJ-ORHYLEIMSA-N
Ustiloxin F	P	C21H30N4O8	466.20637	467.2136649	0.010974194	[M+H]+	5.074	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2)O)O1)O)NC)C)C(=O)NCC(=O)O)C	XAJYTGHEDODUTC-KILRJQPKSA-N
Kopsilongine	P	C24H30N2O6	442.21039	443.2170585	1.427941971	[M+H]+	8.552	-	3	C18	Alkaloids and derivatives	Aspidofractine alkaloids		-		-	-	-	-	-	-	COC1=CC=CC2=C1N(C34C25CCN6C5C(CCC6)(CC3)CC4(C(=O)OC)O)C(=O)OC	JEKCMGKEQFMXCT-MGWNKOEUSA-N
julocrotine	P	C18H24N2O3	316.17869	317.1856646	1.029118104	[M+H]+	7.836	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(=O)NC1CCC(=O)N(C1=O)CCC2=CC=CC=C2	ASALPLLZVFIFMF-UHFFFAOYSA-N
(-)-Clathrotropine	P	C17H24N2O3	304.17869	305.1861191	0.424562102	[M+H]+	5.078	-	3	C18	Alkaloids and derivatives	Lupin alkaloids		Anagyrine-type alkaloids		-	-	-	-	-	-	CC(C1CC(CC2N1CC3CC2CN4C3=CC=CC4=O)O)O	ZVYNJRZSHUMWHS-DTHCGKTHSA-N
Odorine	P	C18H24N2O2	300.18378	301.1910655	0.048142205	[M+H]+	10.39	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		-		72755-20-5	-	-	-	-	-	CCC(C)C(=O)NC1CCCN1C(=O)C=CC2=CC=CC=C2	KZAOEMMZRGEBST-IXVOVUJJSA-N
(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid	P	C14H14N2O4	274.09536	275.1027385	0.286226392	[M+H]+	5.531	-	3	C18	Organoheterocyclic compounds	Diazanaphthalenes		Benzodiazines		-	-	-	-	-	119058147	C1C=CC(C2C1=NC3=C(N2)CC=CC3C(=O)O)C(=O)O	MUDZFKKAMBPIJZ-XLDPMVHQSA-N
7,12-Dimethylbenz[a]anthracene	P	C20H16	256.1252	257.1329427	1.728475851	[M+H]+	2.189	-	3	C18	Benzenoids	Phenanthrenes and derivatives		-		-	HMDB0062429	C19488	map00980;map05204	-	-	CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C	ARSRBNBHOADGJU-UHFFFAOYSA-N
2-Fluoroethcathinone	P	C11H14FNO	195.10594	196.114061	4.207936642	[M+H]+	4.884	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CCNC(C)C(=O)C1=CC=CC=C1F	HTIPESHOKKKFAV-UHFFFAOYSA-N
Phenolic phosphate	P	C6H7O4P	174.0082	175.0156248	0.717275611	[M+H]+	6.869	-	3	C18	Organic acids and derivatives	Organic phosphoric acids and derivatives		Phosphate esters		-	HMDB0256445	C02734	map00627;map01120	-	-	C1=CC=C(C=C1)OP(=O)(O)O	CMPQUABWPXYYSH-UHFFFAOYSA-N
R-Palmitoyl-(2-methyl) Ethanolamide	P	C19H39NO2	313.29808	314.3052243	0.497127193	[M+H]+	7.561	-	3	C18	Lipids and lipid-like molecules	Fatty Acyls		Fatty amides		179951-56-5	-	-	-	-	-	CCCCCCCCCCCCCCCC(=O)NCC(C)O	VQNMGLLFMPXVFN-GOSISDBHSA-N
Myxopyronin B	P	C24H33NO6	431.23079	432.2377196	0.859037679	[M+H]+	6.416	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CCCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C	SPQDIDVJAZFBRL-WXFBSNOUSA-N
Anthriscifolcine A	P	C26H39NO7	477.27265	478.2801654	0.451346366	[M+H]+	6.874	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Diterpenoids		-	-	-	-	-	-	CCN1CC2CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC(=O)C)OC	FCNRROJYYBRQRA-BRGDHYEPSA-N
Zhepiresinol	P	C14H16O6	280.09469	281.1016721	1.135058319	[M+H]+	6.417	-	3	C18	Lignans, neolignans and related compounds	Lignan lactones		-		-	-	-	-	-	-	COC1=CC(=CC(=C1O)OC)C2C3COC(=O)C3CO2	AUXYOVQIZNPKSO-KKFJDGPESA-N
Leucyl-4-hydroxyproline	P	C11H20N2O4	244.14231	245.1488658	3.04802107	[M+H]+	8.562	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)CC(C(=O)O)NC(=O)C1CC(CN1)O	LQFJGLSIESIIOM-HRDYMLBCSA-N
Phyllurine	P	C10H10N2O3	206.06914	207.0767049	1.285605263	[M+H]+	0.436	-	3	C18	Phenylpropanoids and polyketides	Cinnamic acids and derivatives		Hydroxycinnamic acids and derivatives		-	-	-	-	-	-	C1=CC(=C(C=C1C=CC(=O)O)C(=N)N)O	ZCRZQAXCIVXWOD-DUXPYHPUSA-N
Andrachcinine	P	C15H27NO2	253.20418	254.2114335	0.183715518	[M+H]+	6.81	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Hydropyridines		-	-	-	-	-	-	CCCC(CC1CC=CC(N1C)CC(=O)CC)O	YXZGFTYVZJDUDK-KCQAQPDRSA-N
N2-Succinyl-L-arginine	P	C10H18N4O5	274.12772	275.1350056	0.052472362	[M+H]+	2.081	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	C03296	map00330;map01100	-	-	C(CC(C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N	UMOXFSXIFQOWTD-LURJTMIESA-N
cspyrone B1	P	C10H10O6	226.04774	227.0551539	0.503812305	[M+H]+	4.912	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CC(=O)C1=C(C=C(OC1=O)CCC(=O)O)O	AHSXBCFJMIOPSN-UHFFFAOYSA-N
Hapalindole G	P	C21H23ClN2	338.15498	339.1628463	1.674577967	[M+H]+	10.042	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Indoles		-	-	-	-	-	-	CC1(C2CC(C(C(C2C3=CNC4=CC=CC1=C43)[N+]#[C-])(C)C=C)Cl)C	UGBGKUYYYCTXAK-DBKAPMEGSA-N
Hypusine	P	C10H23N3O3	233.17394	234.1814145	0.748242578	[M+H]+	1.186	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0011140	-	-	LMFA01050514	-	C(CCNCC(CCN)O)CC(C(=O)O)N	BZUIJMCJNWUGKQ-BDAKNGLRSA-N
Benzoylagmatine	P	C12H18N4O	234.14806	235.156027	2.848733647	[M+H]+	1.361	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		-	-	C02253	-	-	-	C1=CC=C(C=C1)C(=O)NCCCCN=C(N)N	ZRBMNUPECIGKKJ-UHFFFAOYSA-N
Tetracenomycin F2	P	C20H16O8	384.08452	385.0912158	1.573155203	[M+H]+	5.561	-	3	C18	Benzenoids	Anthracenes		-		-	-	C12366	map01130;map01057	-	-	CC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1O)C=C(CC(=O)O)O	OVIPDYYHLHEFDF-YIXHJXPBSA-N
Trp Met His	P	C22H28N6O4S1	472.18928	473.197106	1.113884837	[M+H]+	8.993	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CSCCC(C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)N	KCZGSXPFPNKGLE-WDSOQIARSA-N
Corallopyronin B	P	C31H43NO7	541.30395	542.3115652	0.582376711	[M+H]+	8.683	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	-	-	CCC=CCC=C(C)C(CCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C)O	XWTHWSMCSBXZRJ-ZCMQOGSASA-N
Neoenactin NL2	P	C20H38N2O5	386.27807	387.285525	0.401282817	[M+H]+	5.634	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCCCCCCC(=O)CCCCCCC(=O)CCN(C(=O)C(CO)N)O	IAMRNGBABQLBPU-IBGZPJMESA-N
8-(3,3-Dimethylallyl)spatheliachromene	P	C20H22O4	326.15181	327.1595254	1.273604648	[M+H]+	6.135	-	3	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	-	C09002	-	-	-	CC1=CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(O3)(C)C)CC=C(C)C	NVMMHCGADVNCFH-UHFFFAOYSA-N
Dinex	P	C12H14N2O5	266.09027	267.0975428	0.102215316	[M+H]+	4.568	-	3	C18	Benzenoids	Benzene and substituted derivatives		Cyclohexylphenols		-	-	C19038	-	-	-	C1CCC(CC1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O	QJYHUJAGJUHXJN-UHFFFAOYSA-N
(-)-Stephabinamine	P	C20H23NO5	357.15762	358.1639947	2.590807356	[M+H]+	8.215	-	3	C18	Alkaloids and derivatives	Protoberberine alkaloids and derivatives		-		-	-	-	-	-	-	c1(c(cc2c(c1)C[C@@H]1N(C2)CCc2c1c(c(c(c2)OC)OC)O)OC)O	GBJVLRZOHDGIGJ-YQTOOIBONA-N
7-Hydroxy-5,6,8,3'-tetramethoxy-4',5'-methylenedioxyflavone	P	C20H18O9	402.09509	403.102111	0.693862748	[M+H]+	5.603	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		O-methylated flavonoids		-	-	-	-	LMPK12111496	-	COC1=CC(=CC2=C1OCO2)C3=CC(=O)C4=C(O3)C(=C(C(=C4OC)OC)O)OC	CGTBQRCRPZRVCN-UHFFFAOYSA-N
Irisoid D	P	C17H10O7	326.04265	327.0501101	0.491185181	[M+H]+	4.893	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		Pyranoflavonoids		-	-	-	-	-	-	C1C2=C(C(=CC=C2)O)C3=C(O1)C(=O)C4=C(C5=C(C=C4O3)OCO5)O	VURYVFAWIIKQEI-UHFFFAOYSA-N
Obscurolide A1	P	C15H17NO5	291.11067	292.1179173	0.181091634	[M+H]+	5.019	-	3	C18	Benzenoids	Benzene and substituted derivatives		Benzoic acids and derivatives		-	-	-	-	-	-	CC(C=CC1C(CC(=O)O1)NC2=CC=C(C=C2)C(=O)O)O	IZSWILLJDXDGDJ-FARCUNLSSA-N
11-Hydroxyrankinidine	P	C20H24N2O4	356.17361	357.1804181	1.381179484	[M+H]+	7.895	-	3	C18	Alkaloids and derivatives	Gelsemium alkaloids		-		122590-03-8	-	-	-	-	-	CC=C1CNC2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC	FALAMCOLIJTCTR-QDEBKDIKSA-N
Methoxypolysignine	P	C22H31NO4	373.22531	374.2333524	1.989129172	[M+H]+	7.126	-	3	C18	Phenylpropanoids and polyketides	Stilbenes		-		-	-	-	-	-	-	c1(c(cc(c(c1)CCc1cc(c(cc1)OC)OC)CCN(C)C)OC)OC	KWBVLKOFFPNMTJ-UHFFFAOYSA-N
1-heptadecylglycerone 3-phosphate	P	C20H41O6P	408.26408	409.2714814	0.248454851	[M+H]+	10.852	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	LMGP22020016	86289251	CCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O	RSIYSAVOBAUEIJ-UHFFFAOYSA-N
Fluvastatin	P	C24H26FNO4	411.18459	412.1927498	2.090915049	[M+H]+	2.141	-	3	C18	Organoheterocyclic compounds	Pyrroles		Substituted pyrroles		93957-55-2	HMDB0015227	C07014	map04976	-	-	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F	FJLGEFLZQAZZCD-MCBHFWOFSA-N
Isopentenyl pyrophosphate	P	C5H12O7P2	246.00583	247.0128475	1.148406511	[M+H]+	0.546	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Isoprenoid phosphates		358-71-4	HMDB0001347	C00129	map01100;map01062;map01110;map00900;map01060;map01130;map04216;map01070	LMPR01010008	-	CC(=C)CCOP(=O)(O)OP(=O)(O)O	NUHSROFQTUXZQQ-UHFFFAOYSA-N
Scensidin	P	C17H14Cl2O5	368.02183	369.0296127	1.311592932	[M+H]+	1.656	-	3	C18	Phenylpropanoids and polyketides	Depsides and depsidones		-		-	-	-	-	-	-	CC1=C2C(=CC(=C1Cl)OC)OC3=C(C(=C(C=C3OC2=O)OC)Cl)C	AYDBBWJGHVYDQE-UHFFFAOYSA-N
Tepanone	P	C18H18O5	314.11543	315.1224001	1.050331615	[M+H]+	5.612	-	3	C18	Phenylpropanoids and polyketides	Linear 1,3-diarylpropanoids		Chalcones and dihydrochalcones		-	-	-	-	LMPK12120433	-	COC1=CC(=C(C(=C1C=CC(=O)C2=CC=CC=C2)O)OC)OC	MNAQIJCVPFKJAU-MDZDMXLPSA-N
beta-Hydroxy-2',6'-dimethoxy-3',4'-methylenedioxydihydrochalcone	P	C18H18O6	330.11034	331.116916	2.193339494	[M+H]+	1.338	-	3	C18	Benzenoids	Benzene and substituted derivatives		Butyrophenones		-	-	-	-	LMPK12120589	-	COC1=C(C(=C2C(=C1)OCO2)OC)C(=O)CC(C3=CC=CC=C3)O	OZQWBGZVPYGMPN-UHFFFAOYSA-N
N-Acetyl-D-mannosaminolactone	P	C8H13NO6	219.07429	220.0817492	0.726553906	[M+H]+	1.417	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	C03776	-	-	-	CC(=O)NC1C(C(C(OC1=O)CO)O)O	NELQYZRSPDCGRQ-XZBKPIIZSA-N
N(6)-glycyl-L-lysine	P	C8H17N3O3	203.12699	204.1345333	1.197903932	[M+H]+	1.179	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C(CCNC(=O)CN)CC(C(=O)O)N	YOYBPHLYMUAKGZ-LURJTMIESA-N
N-Methyl-2-oxoglutaramate	P	C6H9NO4	159.05316	160.0605646	0.657578114	[M+H]+	1.871	-	3	C18	Organic acids and derivatives	Keto acids and derivatives		Short-chain keto acids and derivatives		-	-	C03623	-	LMFA08020196	-	CNC(=O)CCC(=O)C(=O)O	MOIJYNHJLPUMNX-UHFFFAOYSA-N
Acisoga	P	C9H16N2O2	184.12118	185.1286907	1.144309568	[M+H]+	5.12	-	3	C18	Organoheterocyclic compounds	Pyrrolidines		N-alkylpyrrolidines		-	HMDB0061384	-	-	-	-	CC(=O)NCCCN1CCCC1=O	OAUYENAPBFTAQT-UHFFFAOYSA-N
6alpha-Hydroxy-castasterone	P	C28H50O5	466.36583	467.372454	1.449493997	[M+H]+	10.416	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Bile acids, alcohols and derivatives		-	HMDB0304235	C15803	map01100;map00905;map01110	-	-	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)O)O)C)O)C)O)O	CVXIEYXJQSRIAC-NVHAJTKRSA-N
Lycocernuine N-oxide	P	C16H26N2O3	294.19434	295.2019765	1.143895321	[M+H]+	4.931	-	3	C18	Organoheterocyclic compounds	Quinolizidines		-		-	-	-	-	-	-	CC1CC2CC3CCCC(=O)N3C4[N+]2(C(C1)C(CC4)O)[O-]	BIDUKOSIGHDYCM-MPIXCSOCSA-N
Caohuoside D	P	C28H34O12	562.20503	563.2116681	1.177390812	[M+H]+	5.404	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		Flavonoid glycosides		-	-	-	-	LMPK12112031	-	CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)OC	IINPFAXRBBMPBJ-BCNKTGMKSA-N
Ellipticine	P	C17H14N2	246.1157	247.1220067	4.035711476	[M+H]+	6.838	-	3	C18	Organoheterocyclic compounds	Indoles and derivatives		Carbazoles		519-23-3	HMDB0251751	C09154	-	-	-	CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C	CTSPAMFJBXKSOY-UHFFFAOYSA-N
fluoxymesterone	P	C20H29FO3	336.21007	337.2164978	2.594348462	[M+H]+	7.522	-	3	C18	Lipids and lipid-like molecules	Steroids and steroid derivatives		Androstane steroids		76-43-7	HMDB0015316	-	-	LMST02020025	-	CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F	YLRFCQOZQXIBAB-RBZZARIASA-N
(3S,5S)-Carbapenam-3-carboxylic acid	P	C7H9NO3	155.05824	156.0655522	0.078814289	[M+H]+	1.455	-	3	C18	Organoheterocyclic compounds	Lactams		Beta lactams		-	-	C17367	map00332;map01130	-	-	C1CC(N2C1CC2=O)C(=O)O	RJPDELAUUYAFTQ-WHFBIAKZSA-N
N-hexadecanoyl-L-Homoserine lactone	P	C20H37NO3	339.27734	340.284753	0.333136937	[M+H]+	5.679	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		87206-01-7	-	-	-	LMFA08030012	-	CCCCCCCCCCCCCCCC(=O)NC1CCOC1=O	QJIXVOQAEZMUIH-SFHVURJKSA-N
Methyl 5-hydroxy-4-oxopentanoate	P	C6H10O4	146.05791	147.0651978	0.083261865	[M+H]+	1.352	-	3	C18	Organic acids and derivatives	Keto acids and derivatives		Gamma-keto acids and derivatives		-	-	-	-	-	-	COC(=O)CCC(=O)CO	RKMQRPYLPSKVNS-UHFFFAOYSA-N
2,4-Dinitrophenylhydrazine	P	C6H6N4O4	198.03891	199.0453284	4.45141125	[M+H]+	1.128	-	3	C18	Benzenoids	Benzene and substituted derivatives		Nitrobenzenes		119-26-6	HMDB0245463	C11283	-	-	-	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN	HORQAOAYAYGIBM-UHFFFAOYSA-N
cotinine-glucuronide	P	C16H20N2O7	352.12705	353.1342377	0.318855987	[M+H]+	5.172	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0001013	-	-	-	-	CN1C(CCC1=O)C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)[O-])O)O)O	XWZCZWKUGIQPJD-UHFFFAOYSA-N
Biotin sulfoxide	P	C10H16N2O4S	260.08308	261.0909901	2.34559906	[M+H]+	7.885	-	3	C18	Organoheterocyclic compounds	Biotin and derivatives		-		-	HMDB0249229	C20386	map00780;map01100	-	-	C1C2C(C(S1=O)CCCCC(=O)O)NC(=O)N2	KCSKCIQYNAOBNQ-YBSFLMRUSA-N
cis-Acetylacrylate	P	C5H6O3	114.03169	115.0393205	2.898593575	[M+H]+	0.683	-	3	C18	Organic acids and derivatives	Keto acids and derivatives		Short-chain keto acids and derivatives		-	HMDB0060461	C07091	map00361;map01120	-	-	CC(=O)C=CC(=O)O	XGTKSWVCNVUVHG-IHWYPQMZSA-N
3-Methylguanine	P	C6H7N5O	165.06506	166.0725228	0.986122163	[M+H]+	4.855	-	3	C18	Organoheterocyclic compounds	Imidazopyrimidines		Purines and purine derivatives		-	HMDB0001566	C02230	-	-	-	CN1C2=C(C(=O)N=C1N)NC=N2	XHBSBNYEHDQRCP-UHFFFAOYSA-N
Indospicine	P	C7H15N3O2	173.11643	174.1238707	0.812719942	[M+H]+	1.459	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	HMDB0245671	C08288	-	-	-	C(CCC(=N)N)CC(C(=O)O)N	SILQDLDAWPQMEL-YFKPBYRVSA-N
His Phe	P	C15H18N4O3	302.13789	303.14532	0.43020776	[M+H]+	5.176	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC2=CN=CN2)N	XMAUFHMAAVTODF-UHFFFAOYSA-N
Inosine-5'-carboxylate	P	C11H12N4O7	312.0706	313.0774112	1.566434131	[M+H]+	7.733	-	3	C18	Nucleosides, nucleotides, and analogues	Purine nucleosides		-		-	-	C03280	-	-	-	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COC(=O)O)O)O	CIRNIUUAKUMAGX-KQYNXXCUSA-N
Bactobolin	P	C14H20Cl2N2O6	382.06984	383.0765258	1.607620984	[M+H]+	1.28	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		72615-20-4	-	-	-	-	-	CC(C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N	RBCHRRIVFAIGFI-RGBMRXMBSA-N
Thioridazine 5-sulfoxide	P	C21H26N2OS2	386.14865	387.1565246	1.487993165	[M+H]+	7.327	-	3	C18	Organoheterocyclic compounds	Benzothiazines		Phenothiazines		5/8/7776	HMDB0243502	-	-	-	-	CN1CCCCC1CCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)SC	XLDFFVBQCMLXIE-UHFFFAOYSA-N
Arg Ile Ile	P	C18H36N6O4	400.2798	401.2875158	1.038869571	[M+H]+	6.186	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CCCN=C(N)N)N	FFEUXEAKYRCACT-PEDHHIEDSA-N
Netilmicin	P	C21H41N5O7	475.3006	476.3069182	2.065552737	[M+H]+	5.42	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		56391-56-1	HMDB0015090	C07657	-	-	-	CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N	CIDUJQMULVCIBT-MQDUPKMGSA-N
Stigmatellin Y	P	C29H40O6	484.28249	485.2893702	0.866760696	[M+H]+	8.651	-	3	C18	Organoheterocyclic compounds	Benzopyrans		1-benzopyrans		-	-	C12150	-	-	-	CC=C(C)C=CC=CC(C(C)C(C(C)CCC1=C(C(=O)C2=C(O1)C=C(C=C2OC)O)C)OC)OC	BXPDHYNAAYOQOQ-XBBODHJJSA-N
Diptocarpidine	P	C15H32N2O3S2	352.18544	353.1937314	2.815108998	[M+H]+	5.759	-	3	C18	Organic acids and derivatives	Organic carbonic acids and derivatives		Ureas		-	-	-	-	-	-	CS(=O)CCCCCCNC(=O)NCCCCCCS(=O)C	RGRPFEZBDDSTNV-UHFFFAOYSA-N
Euoniside	P	C17H20O10	384.10565	385.1134546	1.313824493	[M+H]+	5.614	-	3	C18	Phenylpropanoids and polyketides	Coumarins and derivatives		Coumarin glycosides		-	-	-	-	-	-	COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O	IKUQEFGEUOOPGY-YUZQZYDBSA-N
2,4-Diamino-6,7-diisopropylpteridine	P	C12H18N6	246.15929	247.1671136	2.12689227	[M+H]+	6.544	-	3	C18	Organoheterocyclic compounds	Pteridines and derivatives		-		3810-29-5	-	-	-	-	-	CC(C)C1=NC2=C(N=C(N=C2N=C1C(C)C)N)N	LIVXWXAMTVJGCO-UHFFFAOYSA-N
Trp-Asp-Ser	P	C18H22N4O7	406.14885	407.1563576	0.511099271	[M+H]+	5.18	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)N	LTLBNCDNXQCOLB-UBHSHLNASA-N
benzquinamide	P	C22H32N2O5	404.23112	405.238765	0.853403929	[M+H]+	5.449	-	3	C18	Organoheterocyclic compounds	Tetrahydroisoquinolines		-		63-12-7	HMDB0014905	-	-	-	-	CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC	JSZILQVIPPROJI-UHFFFAOYSA-N
amprolium	P	C14H19ClN4	278.12982	279.1365309	2.118232673	[M+H]+	6.168	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Methylpyridines		121-25-5	-	-	-	-	-	CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C.[Cl-]	LCTXBFGHZLGBNU-UHFFFAOYSA-M
His Tyr Arg	P	C21H30N8O5	474.23392	475.2412111	0.018815358	[M+H]+	5.577	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC2=CN=CN2)N)O	FRDFAWHTPDKRHG-ULQDDVLXSA-N
Scapaniapyrone A	P	C17H10O8	342.03757	343.0447991	0.207314217	[M+H]+	4.66	-	3	C18	Benzenoids	Naphthalenes		Naphthalenecarboxylic acids and derivatives		-	-	-	-	-	-	C1=C(C(=O)OC(=C1)C(=O)O)C2=C3C=C(C(=CC3=CC(=C2)C(=O)O)O)O	IGGWJZYKGXVCQF-UHFFFAOYSA-N
10R,13aR-Tylophorine N-oxide	P	C24H27NO5	409.18892	410.1971262	2.214548595	[M+H]+	6.42	-	3	C18	Benzenoids	Phenanthrenes and derivatives		Phenanthroindolizidines		-	-	-	-	-	-	COC1=C(C=C2C(=C1)C3=C(C[N+]4(CCCC4C3)[O-])C5=CC(=C(C=C52)OC)OC)OC	JJGAPUUIERNMBQ-DLUDVSRJSA-N
Pizotyline	P	C19H21NS	295.13947	296.1471564	1.309242366	[M+H]+	5.701	-	3	C18	Organoheterocyclic compounds	Cycloheptathiophenes		-		15574-96-6	HMDB0256623	-	-	-	-	CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1	FIADGNVRKBPQEU-UHFFFAOYSA-N
Sylviside	P	C31H44O12	608.28328	609.2915705	1.62843328	[M+H]+	11.657	-	3	C18	Lipids and lipid-like molecules	Prenol lipids		Terpene glycosides		-	-	-	-	-	-	CC=C(C)C(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)O)O	PUCBVOBXLMBRDL-IVURCJJDSA-N
1-Anilino-9,10-dioxo-2-anthroic acid	P	C21H13NO4	343.08446	344.0912862	1.381058635	[M+H]+	2.139	-	3	C18	Benzenoids	Anthracenes		Anthracenecarboxylic acids and derivatives		-	-	-	-	-	-	C1=CC=C(C=C1)NC2=C(C=CC3=C2C(=O)C4=CC=CC=C4C3=O)C(=O)O	GNYBNEOJUARKPW-UHFFFAOYSA-N
Ala-Asp-Pro	P	C12H19N3O6	301.12739	302.1348004	0.366622352	[M+H]+	1.787	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O)N	YSMPVONNIWLJML-FXQIFTODSA-N
Griffithine	P	C24H28N4O4	436.21106	437.2186215	0.599521035	[M+H]+	9.802	-	3	C18	Organoheterocyclic compounds	Pyridines and derivatives		Hydropyridines		-	-	-	-	-	-	C1C2CN(CC1C3=CC=CC(=O)N3CC4CC(CN(C4)C=O)C5=CC=CC(=O)N5C2)C=O	OBFGRABVBUQJNE-UHFFFAOYSA-N
Yinyanghuo A	P	C25H24O6	420.15729	421.1651784	1.400521638	[M+H]+	6.847	-	3	C18	Phenylpropanoids and polyketides	Flavonoids		Flavones		-	-	-	-	LMPK12110428	-	CC(=C)C(CC1=CC(=CC2=C1OC(C=C2)(C)C)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O	ZAUWPDSVLSOCDG-UHFFFAOYSA-N
3-(hexadecyloxy)-2-oxopropyl dihydrogen phosphate	P	C19H39O6P	394.24843	395.2555383	0.486320841	[M+H]+	8.526	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbonyl compounds		-	-	-	-	LMGP22020002	-	CCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O	KFZPNXQHABIFMZ-UHFFFAOYSA-N
3beta,4alpha,13alpha-Trihydroxylupanine	P	C15H24N2O4	296.17361	297.1800872	2.778191399	[M+H]+	9.168	-	3	C18	Alkaloids and derivatives	Lupin alkaloids		Sparteine, lupanine, and related alkaloids		-	-	-	-	-	-	C1CN2CC3CC(C2CC1O)CN4C3CC(C(C4=O)O)O	FKCWQMCLWHDMHQ-SDQVUQRESA-N
Ancistroquinone	P	C12H10O5	234.05282	235.0603513	0.988366775	[M+H]+	1.424	-	3	C18	Benzenoids	Naphthalenes		Naphthoquinones		-	-	-	-	-	-	CC1=C(C2=C(C(=C(C=C2)O)OC)C(=O)C1=O)O	LFPOBBCDOOOYQA-UHFFFAOYSA-N
Uridine 2'-phosphate	P	C9H13N2O9P	324.03587	325.0431835	0.041666461	[M+H]+	1.435	-	3	C18	Organic oxygen compounds	Organooxygen compounds		Carbohydrates and carbohydrate conjugates		-	HMDB0011641	C03031	-	-	-	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OP(=O)(O)O	HQIDPEYTETUCNF-XVFCMESISA-N
Val Arg	P	C11H23N5O3	273.18009	274.1873184	0.262054416	[M+H]+	1.973	-	3	C18	Organic acids and derivatives	Carboxylic acids and derivatives		Amino acids, peptides, and analogues		-	-	-	-	-	-	CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)N	IBIDRSSEHFLGSD-YUMQZZPRSA-N
METABOLITES_END
#END