#METABOLOMICS WORKBENCH XingYu_Ji_20240603_001732 DATATRACK_ID:4892 STUDY_ID:ST003307 ANALYSIS_ID:AN005418 PROJECT_ID:PR002057
VERSION             	1
CREATED_ON             	July 10, 2024, 9:30 am
#PROJECT
PR:PROJECT_TITLE                 	Use of untargeted metabolomics for assessing soil from Panax ginseng that were
PR:PROJECT_TITLE                 	leaf-sprayed with endo-borneol
PR:PROJECT_SUMMARY               	To study the rhizosphere soil matabolism of 4-years Panax ginseng that
PR:PROJECT_SUMMARY               	wereleaf-sprayed with endo-borneol at different concentrations (0, 0.1 mg/L, and
PR:PROJECT_SUMMARY               	100 mg/L) under field condition, liquid chromarography tandem mass spectrometry
PR:PROJECT_SUMMARY               	was used for examination. Each treatment is set with 6 replicates for assessing
PR:PROJECT_SUMMARY               	nontargeted metabolomics. The LC-MS/MS analysis was performed using a Thermo
PR:PROJECT_SUMMARY               	UHPLC-Q Exactive HF-X system equipped with an ACQUITY HSS T3 column. As a
PR:PROJECT_SUMMARY               	result, a total of 296 and 569 metabolites were identified in negative ion mode
PR:PROJECT_SUMMARY               	and positive mode, respectively.
PR:INSTITUTE                     	Yunnan University
PR:DEPARTMENT                    	School of Agriculture
PR:LABORATORY                    	State Key Laboratory for Conservation and Utilization of Bio-Resources in Yunnan
PR:LAST_NAME                     	Ji
PR:FIRST_NAME                    	Xing-Yu
PR:ADDRESS                       	Yuhua Road, Chenggong, Kunming, Yunnan Province, 650100, China
PR:EMAIL                         	xingyu.ji@hotmail.com
PR:PHONE                         	＋86-13354989110
PR:FUNDING_SOURCE                	Natural Science Foundation of China
PR:PROJECT_COMMENTS              	U23A20202
PR:PUBLICATIONS                  	still under review
PR:CONTRIBUTORS                  	Xing-Yu Ji, Shusheng Zhu
#STUDY
ST:STUDY_TITLE                   	Untargeted metabolomics of rhizosphere soil from 4-years Panax ginseng that was
ST:STUDY_TITLE                   	treated with endo-borneol under field condition
ST:STUDY_SUMMARY                 	To study the rhizosphere soil matabolism of 4-years Panax ginseng that were
ST:STUDY_SUMMARY                 	leaf-sprayed with endo-borneol at different concentrations (0, 0.1 mg/L, and 100
ST:STUDY_SUMMARY                 	mg/L) under field condition, liquid chromarography tandem mass spectrometry was
ST:STUDY_SUMMARY                 	used for examination. Each treatment is set with 6 replicates for assessing
ST:STUDY_SUMMARY                 	nontargeted metabolomics. The LC-MS/MS analysis was performed using a Thermo
ST:STUDY_SUMMARY                 	UHPLC-Q Exactive HF-X system equipped with an ACQUITY HSS T3 column. As a
ST:STUDY_SUMMARY                 	result, a total of 296 and 569 metabolites were identified in negative ion mode
ST:STUDY_SUMMARY                 	and positive mode, respectively.
ST:INSTITUTE                     	Yunnan University
ST:DEPARTMENT                    	School of Agriculture
ST:LABORATORY                    	Key Laboratory of Agro-Biodiversity and Pest Management of Education Ministry of
ST:LABORATORY                    	China
ST:LAST_NAME                     	Xing-Yu
ST:FIRST_NAME                    	Ji
ST:ADDRESS                       	Road Fengyuan, District Panlong, Kunming, Yunnan, China
ST:EMAIL                         	xingyu.ji@hotmail.com
ST:PHONE                         	＋86-13354989110
#SUBJECT
SU:SUBJECT_TYPE                  	Soil sample
#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           	Control	CK_1_pos	endo-borneol concentration:0 | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_CK_1.raw
SUBJECT_SAMPLE_FACTORS           	Control	CK_2_pos	endo-borneol concentration:0 | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_CK_2.raw
SUBJECT_SAMPLE_FACTORS           	Control	CK_3_pos	endo-borneol concentration:0 | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_CK_3.raw
SUBJECT_SAMPLE_FACTORS           	Control	CK_4_pos	endo-borneol concentration:0 | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_CK_4.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	CK_5_pos	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_CK_5.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	CK_6_pos	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_CK_6.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_1_pos	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T3_1.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_2_pos	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T3_2.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_3_pos	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T3_3.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_4_pos	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T3_4.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_5_pos	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T3_5.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_6_pos	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T3_6.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_1_pos	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T7_1.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_2_pos	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T7_2.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_3_pos	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T7_3.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_4_pos	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T7_4.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_5_pos	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T7_5.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_6_pos	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_T7_6.raw
SUBJECT_SAMPLE_FACTORS           	QC	QC1_pos	endo-borneol concentration:QC | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_QC01.raw
SUBJECT_SAMPLE_FACTORS           	QC	QC2_pos	endo-borneol concentration:QC | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_QC02.raw
SUBJECT_SAMPLE_FACTORS           	QC	QC3_pos	endo-borneol concentration:QC | Sample source:soil	RAW_FILE_NAME(Raw file name)=POS_Ge04JXY_QC03.raw
SUBJECT_SAMPLE_FACTORS           	Control	CK_1_neg	endo-borneol concentration:0 | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_CK_1.raw
SUBJECT_SAMPLE_FACTORS           	Control	CK_2_neg	endo-borneol concentration:0 | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_CK_2.raw
SUBJECT_SAMPLE_FACTORS           	Control	CK_3_neg	endo-borneol concentration:0 | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_CK_3.raw
SUBJECT_SAMPLE_FACTORS           	Control	CK_4_neg	endo-borneol concentration:0 | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_CK_4.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	CK_5_neg	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_CK_5.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	CK_6_neg	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_CK_6.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_1_neg	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T3_1.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_2_neg	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T3_2.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_3_neg	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T3_3.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_4_neg	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T3_4.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_5_neg	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T3_5.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T3_6_neg	endo-borneol concentration:0.1 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T3_6.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_1_neg	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T7_1.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_2_neg	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T7_2.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_3_neg	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T7_3.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_4_neg	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T7_4.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_5_neg	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T7_5.raw
SUBJECT_SAMPLE_FACTORS           	endo-borneol	T7_6_neg	endo-borneol concentration:100 mg/L | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_T7_6.raw
SUBJECT_SAMPLE_FACTORS           	QC	QC1_neg	endo-borneol concentration:QC | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_QC01.raw
SUBJECT_SAMPLE_FACTORS           	QC	QC2_neg	endo-borneol concentration:QC | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_QC02.raw
SUBJECT_SAMPLE_FACTORS           	QC	QC3_neg	endo-borneol concentration:QC | Sample source:soil	RAW_FILE_NAME(Raw file name)=NEG_Ge04JXY_QC03.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Rhizosphere soil samples were collected from Panax ginseng that were leaf
CO:COLLECTION_SUMMARY            	sprayed with endo-borneol at 0, 0.1, 100 mg/L. The samples were snap-frozen
CO:COLLECTION_SUMMARY            	using liquid nitrogen and stored in -80°C for metabolism analysis.
CO:SAMPLE_TYPE                   	Soil
CO:COLLECTION_METHOD             	Gently brushed from the roots of Panax ginseng
CO:COLLECTION_LOCATION           	Laobiangou, County Benxi, Liaoning, China
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Panax ginseng were leaf sprayed with endo-borneol at 0, 0.1, 100 mg/L from July
TR:TREATMENT_SUMMARY             	to August, 2021. Six replicates were set for each group as six plots.Then the
TR:TREATMENT_SUMMARY             	rhizosphere soil of Panax ginseng from each treatment was collected.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	50 mg solid sample was added to a 2 mL centrifuge tube and a 6 mm diameter
SP:SAMPLEPREP_SUMMARY            	grinding bead was added. 400 μL of extraction solution (methanol: water = 4:1
SP:SAMPLEPREP_SUMMARY            	(v:v)) containing 0.02 mg/mL of internal standard (L-2-chlorophenylalanine) was
SP:SAMPLEPREP_SUMMARY            	used for metabolite extraction. Samples were ground by the Wonbio-96c (Shanghai
SP:SAMPLEPREP_SUMMARY            	wanbo biotechnology co., ltd) frozen tissue grinder for 6 min (-10°C, 50 Hz),
SP:SAMPLEPREP_SUMMARY            	followed by low-temperature ultrasonic extraction for 30 min (5°C, 40 kHz). The
SP:SAMPLEPREP_SUMMARY            	samples were left at -20°C for 30 min, centrifuged for 15 min (4°C, 13000 g),
SP:SAMPLEPREP_SUMMARY            	and the supernatant was transferred to the injection vial for LC-MS/MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish Horizon
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
CH:SOLVENT_A                     	95% water/5% acetonitrile; 0.1% formic acid
CH:SOLVENT_B                     	47.5% acetonitrile/47.5% isopropanol/5% water; 0.1% formic acid
CH:FLOW_GRADIENT                 	0-3 min: 0-20% B, 3-9 min: 20-60% B, 9-11 min: 60-100% B, maintain for 2.5 min,
CH:FLOW_GRADIENT                 	13.5-13.6 min: 100% to 0% B, maintain for 2.4 min
CH:FLOW_RATE                     	0.40 mL/min
CH:COLUMN_TEMPERATURE            	40℃
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#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                   	Full MS resolution was 60000, and MS/MS resolution was 7500. Data acquisition
MS:MS_COMMENTS                   	was performed with the Data Dependent Acquisition (DDA) mode. The detection was
MS:MS_COMMENTS                   	carried out over a mass range of 70-1050 m/z.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	CK_1_pos	CK_2_pos	CK_3_pos	CK_4_pos	CK_5_pos	CK_6_pos	T3_1_pos	T3_2_pos	T3_3_pos	T3_4_pos	T3_5_pos	T3_6_pos	T7_1_pos	T7_2_pos	T7_3_pos	T7_4_pos	T7_5_pos	T7_6_pos	QC1_pos	QC2_pos	QC3_pos
Factors	endo-borneol concentration:0 | Sample source:soil	endo-borneol concentration:0 | Sample source:soil	endo-borneol concentration:0 | Sample source:soil	endo-borneol concentration:0 | Sample source:soil	endo-borneol concentration:0.1 mg/L | Sample source:soil	endo-borneol concentration:0.1 mg/L | Sample source:soil	endo-borneol concentration:0.1 mg/L | Sample source:soil	endo-borneol concentration:0.1 mg/L | Sample source:soil	endo-borneol concentration:0.1 mg/L | Sample source:soil	endo-borneol concentration:0.1 mg/L | Sample source:soil	endo-borneol concentration:0.1 mg/L | Sample source:soil	endo-borneol concentration:0.1 mg/L | Sample source:soil	endo-borneol concentration:100 mg/L | Sample source:soil	endo-borneol concentration:100 mg/L | Sample source:soil	endo-borneol concentration:100 mg/L | Sample source:soil	endo-borneol concentration:100 mg/L | Sample source:soil	endo-borneol concentration:100 mg/L | Sample source:soil	endo-borneol concentration:100 mg/L | Sample source:soil	endo-borneol concentration:QC | Sample source:soil	endo-borneol concentration:QC | Sample source:soil	endo-borneol concentration:QC | Sample source:soil
Clausarinol	66240000	61030000	59820000	88030000	53860000	52950000	58900000	51650000	57930000	58930000	42870000	64020000	63540000	63550000	62030000	57620000	56990000	61940000	63610000	63600000	62260000
3-Hydroxyibuprofen	1957	1754	2158	1682	702.9	0	10530	5227	7394	5258	5132	7710	31940	38290	38830	37900	38620	33260	11560	11830	11840
2,2-Dimethyl-5-hydroxy-1-pyrrolidinyloxy	95400	93990	110200	104400	93600	96840	108200	127000	116800	106500	121900	117000	59690	55320	60940	55760	64470	56630	94290	95140	95130
Thr Phe	32950	28330	39200	30890	29920	34200	34370	30940	33220	27400	35630	28360	15880	10220	9253	12510	8080	14320	22120	23140	22100
2-Phenylethanol glucuronide	2349	3037	4781	3575	6537	4187	7276	2560	5174	4857	4506	5652	33590	44400	38710	47110	35070	45850	13240	14380	13150
Val Ile	402700	404100	407500	414500	396500	403000	486900	517000	537900	491500	515800	523400	257800	253800	262900	275400	274500	248300	407300	410700	412500
Epsilon-Caprolactam	101500	109700	108700	118300	112900	106600	95480	101900	97880	93650	106600	106900	93440	93020	100600	98370	97960	85880	102300	103500	103500
4-Hydroxyquinoline	40260	40880	42350	45500	42520	40330	48180	46870	49040	44140	50870	47700	46860	47510	48630	46380	43680	48580	45480	45470	46080
Phenylacetylglycine	10370	14040	10820	12440	14590	12200	19350	18880	20160	20250	18640	23510	3964	1077	3512	4215	2419	2532	12010	12050	12350
Histidylglutamine	110400	109200	111000	109400	111800	119400	136600	149500	139700	139200	151400	140600	116000	127400	117200	112600	112900	118400	127300	130400	130400
Gamma-Glu-leu	55810	56660	61370	61350	61260	57870	60000	57130	73670	61200	63980	62390	13770	13580	8060	14410	17940	11620	50060	50950	50960
Ile Ile	237600	251500	261400	262000	253700	251500	277600	283000	291800	272000	279900	295200	148900	154000	146500	127100	137600	131700	246600	246600	249500
Cerulenin	95770	103600	103800	107000	106200	108300	105400	121500	109100	117200	114400	114000	43540	39470	40350	38200	41990	41840	90100	90090	93620
Clavulanate	27810	28520	31920	30460	31160	30680	30960	35530	33320	29390	35910	34020	26390	23950	23610	24700	24020	23400	29910	29910	30470
Leucylleucine	636800	668300	696600	701800	678100	689800	762200	794900	819700	751600	835000	793600	451000	371800	418000	402200	390900	414400	676100	692500	676500
3-Amino-1,4-dimethyl-5H-pyrido[4,3-b]indole	2345000	2415000	2405000	2437000	2507000	2434000	101300	103300	100500	96560	104700	113300	234000	224600	236200	227800	224200	226300	1090000	1147000	1146000
Momorcharaside B	0	0	0	0	0	0	0	3999	4764	5610	0	3197	106300	104700	125700	106300	97560	90950	11790	12620	12640
DL-p-Chlorophenylalanine methyl ester hydrochloride	246800	251600	251000	268400	241900	259700	214000	205400	203300	208400	190700	213000	190200	193100	190400	199500	190300	193100	226200	226200	228800
Ile Phe	163400	175100	162000	165900	147300	158700	179900	180000	178900	181400	181900	177200	62100	63310	59760	67360	64890	69190	148500	148500	150100
Carotol	20010	23850	20100	16290	19870	22270	23400	23140	25550	21690	22680	22140	12800	12920	11450	14090	15680	14370	20780	20780	20980
Parasorbic acid	8960	1664	10670	9181	5398	11560	29850	25180	20270	27350	21100	21180	54210	46410	51670	50630	48420	48220	27520	27830	27520
Beta-Thujaplicin	1927	3761	1129	1617	2015	2966	11740	10990	12760	9288	10440	11460	28400	28380	28700	27740	29110	30230	12370	10490	12380
Phe Ile	181200	163600	180300	186700	184900	185200	201100	192700	201400	207500	207500	207100	60550	66980	58430	61900	67600	69670	154200	154200	149900
Momordicoside C	7892	5779	6025	0	0	0	281900	312100	284900	329200	291800	295700	1800000	1706000	1807000	1760000	1857000	1742000	619400	595300	619700
Mexiletine	12180	13770	13570	16470	15330	11730	22270	29810	24860	24910	26510	27240	50340	43340	48100	47420	52550	49690	28390	31040	32590
Vomifoliol	9490	9620	8499	13700	6852	8961	13570	17440	18140	18780	18810	16300	66480	63920	66630	68600	72190	72570	28860	30000	30010
DL-4-Hydroxyphenyllactic Acid	0	487	0	621.3	0	0	0	613	627.6	0	618	0	14380	14960	11110	13770	12560	13060	3081	3320	3343
Xenognosin A	0	0	0	0	0	0	0	0	1310	0	0	0	33800	36560	38800	33580	37870	33350	7842	8284	8520
Crotetamide	59220	63230	65660	63630	65060	57490	72980	76740	77650	71690	87720	76650	46230	47240	44190	49630	52530	46790	62420	62500	64380
DG(8:0/a-17:0/0:0)	0	0	0	0	0	0	34430	12150	14460	10690	18800	23670	158900	180500	153700	171100	166500	163300	43220	43140	46710
Ruscogenin	2493	2693	0	2354	0	2260	39470	26130	26500	34750	35300	39140	52510	58800	67110	63180	63010	69860	30570	29990	30580
13(S)-Hydroperoxylinolenic acid	50130	43370	54920	43600	54350	52640	43920	55240	54650	47250	49270	48630	44210	38530	43740	40570	47890	40850	52380	52330	53580
(3beta,5alpha,6beta,9alpha,22E,24R)-23-Methylergosta-7,22-diene-3,5,6,9-tetrol	0	0	0	0	0	0	29520	10680	13060	23880	18930	16970	190100	152100	142300	169000	187400	132900	39820	39830	40750
1-Pentanol	259200	251100	272400	250100	258400	266400	220000	206800	216900	218500	212400	214900	211600	191400	195500	190000	204800	192900	243000	246400	246400
N-(1-Hydroxypropan-2-yl)icosa-5,8,11,14-tetraenamide	0	0	0	0	0	0	6898	4846	8559	5051	10350	9042	81800	95840	77610	95210	81970	74810	18450	20200	18660
Fasciculic Acid B	0	0	0	0	0	0	54010	68570	95760	70320	62060	101600	444200	527800	474200	500800	478000	410100	152500	152500	142900
Germacrene D	0	0	0	0	0	0	0	0	0	0	0	1047	53170	64040	58150	67880	59800	56120	15630	13770	15580
Fasciculol C	20030	17070	13910	18720	7939	23450	78830	92150	130100	92010	100700	101900	110400	108000	91000	136900	108200	119500	76430	74140	74020
Ginsenoside Re	347000	378500	432700	391300	387400	484500	926700	1013000	939900	852500	867700	918300	1414000	1531000	1421000	1394000	1477000	1459000	1223000	1168000	1167000
Dalfopristin	123200	169500	209300	186200	179900	180900	330900	416700	394300	343600	343600	351100	487700	528400	514400	516100	566600	502900	396300	376600	376600
Acetylisoniazid	59560	89490	87080	70830	74320	81420	15920	3230	10150	12570	3799	18350	3965	2776	2916	6429	10290	7912	25830	23300	25800
6-deoxoteasterone	28000	35270	51160	35370	33500	31930	388000	439800	429000	366900	360400	393500	1461000	1562000	1472000	1560000	1585000	1410000	610400	557300	610400
Dihydrotachysterol	126100	150200	138800	121200	137100	139800	478700	527600	587000	490200	493900	505000	817500	878400	855800	877100	929000	810300	490000	490000	486600
Jacarandic acid	58410	61800	40740	64420	69670	69910	147000	138800	174700	136000	152600	144100	163900	198400	188900	192000	191700	170200	124300	130900	124300
6-Dehydrotestosterone glucuronide	127300	136100	111300	100600	102500	125900	9503	16810	9062	7773	13810	26150	0	0	0	0	0	0	32030	28670	28990
Linalyl propionate	21080	14980	17040	14410	17150	22030	17900	11140	17940	15280	16630	21140	10870	11800	12530	16030	18010	15170	18050	19500	19470
15-Deoxyprostaglandin J2	16800	0	8830	0	0	0	196900	152200	152800	155900	202100	144900	196300	224700	175700	186600	199800	196100	97990	102500	102500
1-Methyl-1,3-cyclohexadiene	294400	283800	285900	273100	282100	295600	536700	579200	550000	561500	513800	570600	1054000	1020000	1058000	1085000	1082000	1049000	646900	651500	646900
Dihydroconiferyl alcohol	100700	110600	99200	95650	125900	100900	124400	149700	110700	125300	127300	127500	89610	107700	94050	99150	95270	89190	112800	112800	116100
LysoPA(a-21:0/0:0)	14880	15470	0	11280	13550	3623	102100	111600	77010	139600	119200	109900	324600	250600	231500	270900	267900	233700	104700	110900	104700
Maniladiol	9047000	8336000	8321000	8237000	8439000	8817000	20220000	20770000	21390000	20150000	18860000	20230000	41950000	41460000	42260000	43480000	42660000	42640000	24530000	24530000	24250000
Milbemycin beta2	358300	338100	293500	301200	343800	289900	0	0	0	0	0	0	0	0	0	0	0	0	101400	94920	101500
Cnidilide	80660	88660	85570	82920	84460	81250	108600	115900	107000	103200	109900	99880	100300	92050	98200	109700	111600	98310	88380	92630	88400
5-Megastigmen-7-yne-3,9-diol 3-glucoside	28840	24980	6618	14270	16640	25820	28590	20910	16550	15730	23390	19800	6174	14730	4781	10630	11150	9298	16890	16710	19100
Gibberellin A19	80800	84210	83330	74530	91700	90140	95290	116000	82300	102100	79150	98640	58460	42720	65450	55130	57900	67100	87270	77310	87320
Schizandrin	520900	463200	516600	444800	426500	450100	145200	160700	146200	184600	176000	177700	16920	22970	29680	36130	28840	33310	189000	189100	200500
Doxazosin	111900	94560	83180	89800	92280	82910	41770	9328	29290	24620	25560	34060	0	0	0	0	0	0	45650	50050	45750
2(5H)-Furanone	39110	34520	37470	36390	36970	37220	83810	81330	85090	87120	79690	87110	192100	189100	205400	207100	203300	190200	108600	108600	111500
22-Angeloylbarringtogenol C	234600	203200	243000	205300	200900	228200	561600	622900	612300	562900	565200	599400	1421000	1380000	1379000	1460000	1395000	1293000	767500	756000	767100
Rimantadine	13970	12700	14890	15880	17800	16260	22030	22490	26040	27510	18320	22100	13080	12470	14060	15880	13190	18390	15290	15990	15330
N,N-Dimethyldodecylamine-N-oxide	414400	343500	389700	421400	391400	387200	394600	361700	430200	388600	309200	372500	421200	501500	406900	438300	480400	439500	427100	430400	427100
16-Hydroxyhexadecanoic acid	259800	224300	260800	251500	232600	247500	198500	210300	200500	199100	192100	195700	214300	219600	204000	225100	225500	241600	343800	343000	343800
Soyasapogenol B 24-O-b-D-glucoside	146700	129600	200700	139100	124500	143900	828000	1016000	846300	920000	958600	922300	2781000	2586000	2786000	2998000	2844000	3072000	1226000	1222000	1204000
4alpha-Methylzymosterol	339300	349600	348000	301000	339600	379600	817600	824700	897200	865900	785600	891200	981200	934100	964700	1001000	950600	966800	710800	710800	694300
Pinolidoxin	124500	101300	111900	106700	93820	110900	56740	73160	54130	65310	56300	66420	21540	18300	19470	18170	23710	17680	58700	59660	52910
Carvone	85210	95810	97330	94860	92330	96540	161400	153700	156900	153400	150700	159100	98440	94910	84990	100600	88310	95100	110700	110700	111800
Sanchinoside B1	138400	97850	140600	107200	104300	118600	511800	449500	548700	543900	558600	561800	797000	696100	707900	818800	736900	795400	543800	530700	530500
Benzeneacetonitrile	281000	266500	275800	278800	263600	270600	305900	308300	312100	306500	299400	312400	333900	318500	326100	322700	328500	334800	305400	308300	306100
(Z)-4-Hydroxy-6-dodecenoic acid lactone	381500	388700	367400	364500	392600	378300	477100	435700	440500	445700	458300	448000	606700	560600	593500	596900	602000	597500	485100	489800	489800
Alpha-Irone	109300	105700	105400	94730	115200	113200	247000	260500	253000	281200	254500	273000	578100	550200	582100	591900	600100	573000	310300	318200	310300
Tanacetol A	98570	97310	99200	100400	113000	103000	259000	269600	248400	236500	240800	248000	61960	56330	55570	54400	50080	50290	141500	149700	141600
12S-HHT	258500	243000	221600	226100	236700	244500	270700	270300	267200	272100	261100	235000	263100	221400	226600	263800	255600	235700	259100	259000	252800
Ecklonialactone A	53100	72890	73360	83320	83570	78910	74970	67610	78460	71190	73750	64620	71400	65450	68240	79590	73440	73670	74870	76250	76250
Melledonal A	109200	86580	83490	70760	122700	150300	187500	266700	186800	196500	261300	141800	0	0	0	0	0	0	67250	74840	54980
Dihydrojasmonic acid	183700	173900	154800	238200	156800	160600	173900	154300	175000	183000	143800	178000	200300	174800	190200	167400	166000	165100	183500	184800	183400
Brassidic acid	215800	203800	227500	204400	241300	212200	196700	208300	206900	210100	170400	201900	275900	322400	298100	245500	272600	269100	269600	269500	263800
Soyasapogenol B	2647000	2722000	3017000	2875000	2881000	2970000	7426000	8119000	8184000	7529000	7406000	7861000	19130000	20740000	19750000	19730000	22170000	19520000	10580000	10580000	10530000
4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol	164000	143700	164500	91470	184500	174200	409800	397900	351400	317400	334000	363200	793100	765400	721800	748500	714600	670400	372800	372900	337500
Gliocladic Acid	50680	47450	53530	50920	51100	61640	126300	97140	125000	111700	119000	122700	284300	290300	297200	273700	283400	254500	148700	152700	152800
2,5-Heptadien-1-ol	129300	137100	128300	132400	135200	131700	159300	153900	157500	152700	155400	158100	146400	140300	142300	140800	140600	144800	140800	142800	142800
Hexadeca-7,10,13-trienoic acid	59610	60450	50840	51030	68760	53190	99020	97840	87980	106700	98760	101200	177500	186800	198600	194600	174800	179800	110300	112800	110300
Delta-CEHC	444300	446900	454200	459800	462500	430100	957200	875600	977400	875200	941700	939100	892200	917300	859900	858400	859600	797700	739000	744000	744000
Soyasapogenol C	1377000	1435000	1335000	1434000	1364000	1377000	3377000	3284000	3409000	3297000	3271000	3477000	7463000	7408000	8088000	7308000	7269000	7521000	3850000	3870000	3870000
Risbitin	66750	64520	70560	70440	72920	68330	94980	80200	94730	96100	103600	97220	116300	107100	127400	113800	112000	117300	91310	91330	94930
5-(6-hydroxy-6-methyloctyl)furan-2(5H)-one	11340	18120	9304	8749	12810	15360	55920	52080	46100	44120	54220	47780	588700	575000	584600	604100	613400	578800	195700	198800	198800
Gibberellin A8-catabolite	95250	92380	99110	110200	105400	98900	313300	283100	298400	278300	334800	311600	370900	342800	368500	323600	346700	355600	245600	245600	242500
Proazulene	7452	14390	7131	8609	10040	6741	32320	28250	23780	34260	28050	26590	542300	506600	517700	545200	564100	524700	147600	152200	147600
Spirolide E	894700	872200	805100	810400	1033000	814000	899600	826000	817100	915500	919800	852700	908800	740800	875600	722500	723300	723300	923300	923200	892300
Eremopetasidione	8923	8978	3666	10210	9258	6265	20920	18320	22780	22360	17750	21010	133600	120800	132800	132500	138400	131200	39370	39350	41070
9-Hydroxylinoleic acid	295600	279500	274200	265900	293800	257000	287400	249200	279100	272600	300100	295400	364300	349400	347000	300800	328500	339100	301100	295200	301100
17-Hydroxylinolenic acid	1513000	1553000	1492000	1490000	1529000	1517000	1574000	1509000	1493000	1446000	1586000	1543000	1661000	1591000	1671000	1620000	1617000	1617000	1557000	1557000	1541000
Manoalide	724700	654400	588600	605600	674800	530500	579800	627900	616400	604300	637200	574900	675800	612900	639000	587200	616300	633900	616800	608000	617200
Ursolic acid	0	1964	3334	0	0	0	85680	89140	95990	79140	99610	79760	666300	583600	659700	645000	695500	674000	203900	202200	202500
PA(TXB2/20:3(8Z,11Z,14Z))	1868000	1690000	1644000	1559000	1672000	1460000	3372000	3364000	3174000	2983000	3248000	3233000	7460000	7260000	6883000	7188000	7377000	7137000	3753000	3610000	3611000
Sterol	191400	198800	191300	201800	176600	178200	407100	385000	383800	362700	418600	402500	84110	66700	66790	73340	69640	55530	233600	236000	232600
KAPA	199400	203100	211300	210200	199600	210300	222500	226800	229700	227500	232200	223800	144300	129800	131700	139600	145200	145400	201300	200000	201200
9-Tetradecenoic acid	65280	63440	59430	53100	43660	66080	133200	133500	123500	123300	122700	117800	293000	280500	281700	306600	312600	295300	140800	142600	142600
5,6-Epoxy-8,11,14-eicosatrienoic acid	73190	63420	73530	65190	85840	74600	95100	96590	97100	100900	93820	98020	114700	94600	104200	92340	114100	113100	95920	92690	96220
Isopentyl beta-D-glucoside	303400	287500	292400	295100	296000	313900	348300	356500	359400	337500	371300	377300	230200	217500	235000	242000	232300	235600	300800	306600	304100
Isoketocamphoric acid	80510	75300	68830	60880	68730	74380	69560	65050	61600	75770	73420	65690	67720	85690	61470	66830	73580	68350	671000	734700	733600
N'-nitrosonornicotine	155000	141600	143700	151900	132600	134600	187100	209300	170900	196900	193600	199200	136900	121000	115100	127100	127400	137100	161600	165000	165000
8-Amino-7-oxononanoic acid	65160	70020	59440	71820	65180	69740	41490	42430	44390	51750	45720	51020	41150	35240	35470	48400	40760	34760	51950	54200	54200
Caprylic acid	120600	116000	116400	124400	119200	120500	116500	110300	107000	99500	113800	108000	128300	123200	110000	124600	117700	120800	121700	122200	121700
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide	12500	11180	8370	12730	15040	18520	33890	17850	23720	25620	24170	24640	211700	186100	194600	186500	192200	176500	70710	71020	69980
Cyclooctyne	60300	72200	72170	61980	60000	79630	136300	144400	136600	133800	151700	137300	340000	330400	336600	322600	315600	341900	178000	176500	181100
Eicosapentaenoic acid	538800	562600	515400	391800	594400	582000	903000	1027000	978800	883200	904900	1000000	1790000	1708000	1793000	1852000	1594000	1783000	1122000	1102000	1103000
9,10-Epoxystearic acid	75580	83590	80970	79470	65770	80600	136900	128100	120300	140300	152600	143300	211100	181400	195600	193800	194900	186500	136300	134600	135800
Oleic acid	49310	23880	26580	34000	49240	52450	88160	104800	88250	103700	96510	97270	341300	324800	356800	338700	312400	301400	123300	123400	127600
Deoxycholylarginine	25580000	25790000	25850000	25800000	25380000	25580000	25330000	24940000	25050000	25050000	25160000	25140000	24340000	23810000	24040000	22540000	22340000	22760000	25710000	25380000	25720000
D-(+)-dihydrocarvone	68240	54920	56140	65520	69480	56980	39330	39690	39410	45060	44900	33190	80130	69500	64450	55230	67290	67750	58950	55750	58990
Homodihydrojasmone	123700	121000	132300	118700	118500	112500	96120	90140	95600	94860	92170	88460	156500	153300	135500	116800	139300	139500	118400	117300	117300
Xyloketal	0	0	0	0	0	0	94780	105400	104000	90310	124100	92280	882300	881500	892800	835500	909800	898000	235400	231600	235400
(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one	5065	4630	6162	3861	5767	9943	17110	22400	20350	19040	18510	20120	247100	194300	228900	220600	219500	226100	68050	69410	69420
Andrographolide	21210	7712	24570	30760	10630	12540	126400	126300	72240	117200	122300	136800	0	0	0	4154	0	0	43050	54770	44790
Isolubimin	697000	713300	729000	671200	669100	665800	751000	848400	822900	680600	721700	740800	365200	392600	339100	309300	316500	314300	720800	681100	721000
Alpha-Terpineol propanoate	204100	195300	242300	244700	251900	263100	429000	393500	396500	427900	452500	385300	505600	536900	524200	529400	483100	520400	507300	495700	507400
(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one	207200	203700	222400	199200	200400	206400	162400	134400	139200	156600	154200	131500	192300	219100	220200	219900	214000	219100	175600	174300	174300
Prostaglandin A2	128600	154600	115100	126900	172000	115300	210500	231600	228000	207500	243300	244300	24190	17550	7552	0	19190	20680	155100	155300	119800
(Z)-Farnesol	133400	136200	144600	122900	140600	139900	96720	103500	98670	103000	102000	103000	143100	146700	143700	150300	134800	154100	131900	128400	128400
5(S)-Hydroperoxyeicosatetraenoic acid	24670	20260	14260	15400	24560	7731	192100	203200	209500	198500	175600	206800	0	9159	0	6778	6956	6335	75410	75450	87290
Daucol	465900	431200	503000	566600	461000	428300	291500	343500	337700	402000	302500	332700	527400	508600	491800	450700	543800	513900	498300	479300	478800
Alpha-Cyperol	128500	148400	131800	128200	131200	149500	120400	117600	131600	142400	126900	118600	160800	145100	179700	164700	157700	169700	136800	139000	136800
LysoSM(d18:1)	119600	114000	70240	114500	99030	87460	247100	237600	234000	229500	228200	211500	1107000	948200	1088000	1065000	1069000	1194000	310300	331500	337800
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate	0	0	9316	0	26920	9956	25000	0	40710	47570	0	36150	153400	85730	174900	127800	169600	130700	21940	24520	24280
Actein	1113000	1102000	1170000	2029000	802400	602500	957400	677300	1042000	876900	171300	1329000	1541000	1616000	1309000	1240000	1387000	1260000	1469000	1386000	1383000
PA(20:3(8Z,11Z,14Z)/15:0)	856300	761400	850600	968600	894800	883800	304900	248400	300100	406200	282400	275500	902000	732500	863800	814300	847000	935600	669700	671300	624100
5-KETE	604700	708200	604700	540200	600000	625900	928100	1009000	859000	929200	925500	964900	101000	196000	207600	212900	132500	88290	580100	580500	530000
Typhasterol	217800	192800	207200	151600	178600	166000	347700	407000	323500	304000	351100	371000	29000	55630	73360	64280	48610	23110	258700	258800	276400
Cyclohexane	377900000	372200000	373100000	373300000	378100000	381000000	376600000	377600000	385000000	367400000	371800000	372300000	349200000	342700000	354700000	343500000	349900000	346700000	370500000	370500000	372500000
Butylisopropylamine	46900000	47510000	47030000	47000000	48060000	48400000	47050000	47890000	49630000	48340000	46610000	47010000	43450000	43010000	45740000	43950000	44720000	43930000	47110000	47270000	47310000
Octylamine	47770000	47320000	47170000	47480000	47960000	48210000	48150000	47880000	49120000	46810000	47120000	47400000	44150000	43480000	44860000	43440000	44470000	43990000	47190000	47190000	47350000
Piperidine	679100	682900	673900	683100	684000	670100	687200	682600	700800	666900	674200	694200	623200	615900	651200	613200	630600	630400	680500	680500	685100
P-CHLOROPHENYLALANINE	55390000	56660000	57020000	58590000	56850000	55450000	56320000	55940000	57240000	55110000	52690000	55370000	48900000	46280000	46620000	49260000	48020000	47090000	53220000	53070000	53220000
PS(22:2(13Z,16Z)/15:0)	1104000	1232000	1125000	1283000	1111000	1130000	828600	811800	713400	868200	882200	875400	77550	35320	21650	43220	92090	44480	594300	582900	582600
3-Iodoprop-2-yn-1-yl Butylcarbamate	124900	108700	118300	138900	140300	121100	137100	119500	118100	123800	119800	139200	115100	107700	112500	117800	120400	121100	110300	108700	110300
5'-Deoxy-5-fluorouridine	15020	13810	11460	14570	13420	13210	14320	14220	11210	11680	13430	13090	12680	12830	8482	11970	11060	7677	13170	13110	12990
Olpadronic acid	146400	146400	142400	167900	152800	156400	161300	153900	136600	152400	161200	137100	149800	137100	135000	137900	140900	117700	157400	154700	157100
Palitantin, (+)-	104200	124100	127700	125100	128800	149700	193400	231800	208500	184400	191800	194500	422400	436900	439700	442700	491200	422800	248100	248100	244900
Cidofovir	169600	144900	151100	157500	166700	171000	164800	186500	146100	165900	165000	152500	130400	144800	135300	128000	149000	137600	145700	145700	141200
Arkofix	223500	231100	229800	226100	204600	206300	221700	229800	203000	216900	200800	211800	182300	188100	199800	191500	198400	177900	205300	201700	201800
Fagomine	43590	47620	51620	46870	50460	43320	50880	39030	46560	47750	48340	44450	40370	48660	45090	42740	49180	40980	43320	42290	42300
3-Ketosphingosine	74020	58050	74740	74870	61530	66600	40870	61030	68490	43280	57730	43320	67030	65590	72700	116500	73320	84590	60930	41940	61270
12-Hydroxy-8,10-octadecadienoic acid	1191000	1131000	1104000	1080000	1148000	1101000	1367000	1383000	1381000	1291000	1363000	1470000	1054000	1050000	999400	1053000	1000000	961800	1221000	1216000	1216000
Cucurbic acid	92970	107000	89900	96610	110500	114000	112100	99160	129800	136200	102400	80340	105500	82350	107500	99360	92440	85400	82100	89960	89920
7-Acetylintermedine	0	0	0	0	0	0	25910	32580	38490	42000	14360	9155	0	0	0	0	0	0	5502	6286	5485
N-Docosahexaenoyl Asparagine	40650	27780	32050	70310	35720	10300	84160	92390	67570	78290	115300	93870	0	0	5680	6440	6729	6077	45730	53480	42370
DG(8:0/20:4(5Z,8Z,11Z,14Z)-OH(17)/0:0)	0	0	39120	0	17290	57940	203300	238200	146200	141300	149400	133200	67890	16130	25790	62920	20390	42840	84610	84570	77440
Shikimic acid	38740	41440	38140	40570	36520	39010	47830	46130	45470	50070	46530	44980	53800	54980	54650	56260	55540	53120	43460	43470	44890
All-trans-13,14-dihydroretinol	252500	265200	274200	268500	237200	255800	143400	152700	133900	142100	145500	148800	143400	125200	167800	164500	127500	152000	168200	176600	176700
Tebupirimfos	0	0	0	0	0	0	0	0	0	0	0	0	0	15320	0	0	0	0	458200	425100	423300
Kioukasin A	0	189600	0	0	0	0	0	0	0	0	0	0	0	186600	0	0	0	0	4486000	4289000	4291000
4-Hydroxyretinoic acid	21880	20340	9417	18450	26960	21600	114900	89380	86890	130400	103900	114500	0	0	0	0	0	6681	35630	35270	39890
4-Vinylcyclohexene	25880	18190	26900	17550	14360	27570	41920	41970	26860	30470	44720	34640	112600	113700	140900	118700	113900	154200	51130	51300	52620
Manoyl oxide	61220	85630	76550	58490	67600	51220	31570	42540	37100	46210	53310	63960	80740	102300	81600	77600	84970	74120	53890	57110	58100
(Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one	28950	31860	20550	23130	25800	41870	32220	33700	31680	43620	35860	29140	63290	64430	78130	66880	70370	71680	42060	42420	43180
Nuatigenin	857900	781300	849500	784000	836200	857200	750800	863400	859200	829700	734300	860100	756400	849400	906200	788300	830300	958700	885600	878200	885600
5-Hydroxy-3,3',4',7,8-pentamethoxyflavone	3024000	2897000	2995000	2979000	2594000	2724000	2722000	2650000	2612000	2600000	2450000	2246000	1615000	1621000	1611000	1653000	1562000	1592000	2317000	2288000	2287000
N-Stearoyl Valine	161900	163700	186900	149300	159900	145200	161900	202900	145900	164800	172800	172400	192700	223300	179100	169700	207600	145600	177500	174800	172500
4,5-Dihydrovomifoliol	16020	9139	23990	19360	15350	23260	38770	38120	40250	31630	50330	42010	66380	53770	77650	48150	59160	57220	57910	57890	56600
Cis-Quinceoxepane	160600	164600	162100	144000	170700	173100	129400	121700	124000	130900	126800	121400	165800	187100	187100	166900	166400	169600	160600	158700	160600
P-Cymene	90840	84950	92070	94200	95210	101800	93230	104500	87740	92630	94320	89050	82410	80860	102500	91340	77500	88600	87010	88840	89020
1,10-Epoxygermacrone	1590000	1550000	1524000	1476000	1572000	1480000	3436000	3604000	3399000	3383000	3346000	3423000	448400	492100	475100	440600	394400	514900	2080000	2053000	2053000
N-Undecanoylglycine	41830	32590	43970	42570	37380	36260	78570	78740	80760	98020	88680	90420	153400	174400	151600	148900	133700	163700	125800	119800	119800
Solutol HS 15	612400	529900	611600	599600	733600	693000	979900	975400	959400	969600	990600	956900	1424000	1519000	1470000	1426000	1297000	1395000	1275000	1255000	1254000
Glabric acid	451100	352400	368200	386600	424500	364000	762000	734900	679900	708500	646500	682000	99240	123000	127500	88690	129200	139300	482600	467700	482700
Chenodeoxycholylserine	1431000	1456000	1446000	1492000	1380000	1371000	1334000	1384000	1252000	1332000	1250000	1319000	2125000	2324000	2221000	2040000	1978000	2250000	1680000	1652000	1665000
MG(i-24:0/0:0/0:0)	22810	45890	60010	36050	16260	26810	50430	127900	101200	78440	145200	114300	288700	354900	256700	267700	218100	218200	103100	100100	94960
2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate	5474000	5324000	5280000	5491000	5418000	5295000	5556000	5795000	5755000	5230000	5315000	5403000	5420000	5433000	5380000	5199000	5096000	5296000	5513000	5461000	5462000
DG(i-14:0/PGJ2/0:0)	858300	892600	883900	882200	792100	874700	1290000	1250000	1290000	1223000	1207000	1198000	251300	253200	224100	270100	181800	274000	921400	876200	921200
Dihydroceramide C2	96260	70590	74340	86900	77080	92340	123100	142000	111700	102000	122500	115200	202000	181400	138200	155000	162800	170600	125800	115700	116400
13,16-Docosadienoic acid	0	0	9350	0	0	0	30760	16810	7608	20980	27430	12230	86120	87550	77680	81760	58860	65890	40830	32110	40810
(Z)-9-Cycloheptadecen-1-one	122000	123800	148400	112600	128400	137700	104600	98310	87660	87070	94900	89160	148500	146600	135700	135300	122200	142400	110200	107500	107300
Curdione	197400	253800	278800	235000	271000	243700	239300	194000	166000	172600	222000	228500	127500	88260	101900	114300	103100	101300	201500	198900	198800
Dihydroceramide	66130	81680	87800	96340	75130	64310	106000	116900	112000	104200	116500	106100	142400	146200	161500	144500	133700	143700	115700	116000	102600
4-(1,1,3,3-Tetramethylbutyl)-phenol	56000	50530	46570	61540	66890	57120	50600	22360	33450	32620	44190	33330	69010	60140	70590	57390	64110	59650	49380	53300	47210
C2 PHYTOCERAMIDE	240700	212900	224400	200300	245500	230800	328800	356200	310700	320900	340300	332500	436600	399800	427200	391600	399200	370900	329700	330100	314600
(S)-(-)-Perillyl alcohol	122400	126200	119000	119800	122000	117500	166100	160400	167800	159100	164100	175700	113500	119100	92780	101000	100700	93840	138800	141800	141800
Neoliquiritin 2''-apioside	399700	358600	376700	432400	324900	388800	338000	330600	344100	348400	293300	271600	241500	244600	224200	225500	214700	259500	328700	326100	328800
D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose	1161000	1098000	1153000	1180000	1037000	1110000	1388000	1373000	1419000	1398000	1304000	1129000	1637000	1524000	1512000	1450000	1391000	1584000	1272000	1246000	1246000
PS(18:1(9Z)/15:0)	2109000	1832000	1719000	1805000	1603000	1540000	1566000	1495000	1529000	1601000	1683000	1597000	1614000	1526000	1578000	1418000	1441000	1461000	1670000	1637000	1670000
Pubesenolide	702400	746200	642200	613200	607700	619800	623000	554500	535200	508200	524600	554300	949600	803200	883200	829200	800100	779100	693600	683300	683600
DG(16:1(9Z)/14:1(9Z)/0:0)	23840000	23090000	23810000	23800000	23630000	23710000	23990000	23520000	23410000	22310000	23800000	23530000	22250000	21020000	21570000	20970000	20720000	20830000	23830000	23560000	23560000
Dodecanol	511600	488500	421000	467800	456300	453400	367400	351600	338200	371700	357500	359000	456900	447400	463100	440800	381800	442400	444900	438400	446600
Gonal	675700	717700	622800	648300	616200	708500	439100	445100	407300	425700	480200	436900	694200	677400	673900	654500	634600	739300	603100	603200	608400
Soyasapogenol F	825600	845200	763700	700200	689700	833700	1180000	1217000	1178000	1052000	1211000	1185000	2043000	2020000	1975000	1939000	2019000	2041000	1338000	1311000	1311000
Ginsenoside C-K	7277000	7006000	6737000	6380000	6726000	6932000	12580000	12800000	12880000	11930000	13890000	13420000	25490000	24670000	24540000	24150000	23780000	24940000	14840000	14590000	14590000
1,25-Dihydroxy-19-norvitamin D3	36280	21890	27320	13380	20480	21040	60440	47920	77790	66980	72190	56220	184500	224400	206900	220500	191600	172300	64150	72710	63930
Alpha-curcumene	336100	300900	328000	311200	290200	316000	374600	365600	336000	320600	365400	339200	384700	366400	371200	370200	384200	382900	340700	340600	343600
Tridihexethyl	114700	143000	114000	96330	134000	120200	136700	148200	154800	113900	138100	150400	29550	24720	4804	46290	40280	12430	91070	90990	95690
4-Ethyl-7,11-dimethyldodeca-trans-2-trans-6-1-o-trien-1-al	104700	105100	85140	102300	85070	98400	50590	48910	60350	44210	50070	55320	77110	71660	83740	91580	77730	89120	62850	67720	67620
Tetraethylene Glycol Monododecyl Ether	1299000	1326000	1201000	1257000	1265000	1228000	1641000	1636000	1641000	1631000	1701000	1653000	1107000	1045000	1030000	1073000	1097000	1080000	1381000	1342000	1341000
Pentaethylene glycol	213800	205100	214000	207300	202400	218100	256800	262600	259900	254400	266000	260600	185800	165900	160400	177900	185900	180500	215900	226100	215900
2-Amino-3-cyclohexylpropanoic acid	868600	854500	831300	797300	853700	834300	766500	743900	697500	719600	742500	760600	580100	594900	593100	621200	602900	643100	757000	754700	754700
25(R)-Hydroxyprotopanaxadiol	0	0	0	0	0	0	0	17660	0	7930	8136	0	418100	396900	436900	442800	475100	454400	85390	85820	87580
Alpha-Terpineol acetate	236800	244500	271900	244500	245700	246100	169900	172900	163800	175600	176900	170000	200700	191700	184100	196400	205500	189600	201900	196600	201900
Mogrol	19830	7425	8593	8331	22470	3019	77620	94710	76530	33750	57550	80600	1051000	1115000	1062000	1152000	1137000	1089000	269600	295000	269400
Cholylsarcosine	1240000	1086000	1148000	1060000	1150000	1053000	1187000	1222000	1122000	1144000	1117000	1167000	2393000	2312000	2260000	2304000	2347000	2259000	1570000	1533000	1534000
Cetyl recinoleate	994400	974200	988400	958800	1065000	1041000	822100	832900	696600	712200	556900	822000	607400	631000	769200	721200	699600	790300	543800	534200	534100
Myristoleic acid	206700	215000	152900	237400	233000	235600	223800	261600	220500	153000	283800	282600	523100	584100	555100	647400	615100	624400	353200	369600	353300
Ascorbyl stearate	420300	389600	384900	288600	425000	431100	748500	781700	741400	681000	707700	774100	26210	17290	22450	23530	9813	41220	420600	411700	411500
6-Deoxocastasterone	587000	481300	534100	595600	492500	622500	486000	623700	431600	497600	365000	587700	524500	440100	536300	471300	370200	419200	561700	541400	541000
1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperidine-3-carboxamide	148500	134500	119600	124100	106400	139600	153400	163200	123400	150100	160500	150800	115800	114900	113800	104600	97540	106800	135700	133500	135900
Annonacin	38340	32220	16970	83310	45280	38690	34880	22840	39260	41510	39990	52570	0	15360	38990	23520	13400	12430	67310	55860	66600
Oleamide	114000000	113000000	115300000	111200000	114400000	113100000	87670000	88560000	85220000	86250000	83040000	84430000	118500000	116100000	119100000	114200000	111500000	117900000	102500000	101700000	102100000
(13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid	4345000	4284000	4158000	4179000	4184000	4129000	6711000	6625000	6481000	6205000	6568000	6490000	2530000	2366000	2423000	2314000	2277000	2412000	4590000	4538000	4590000
9,12,13-TriHOME	1099000	1119000	1143000	1127000	1100000	948400	1082000	972100	958300	911200	990200	978800	1084000	1069000	1009000	1048000	1007000	1036000	1024000	1028000	1028000
Ginsenoside Rg3	1083000	778000	873500	911300	984400	838800	3253000	3122000	3222000	3125000	3290000	3182000	10360000	10600000	9990000	9932000	10360000	9734000	4419000	4362000	4359000
(2S,3S)-3-Decyl-2-Hydroxy-2-(3-Methoxy-3-oxopropyl)butanedioic Acid	1936000	1860000	1906000	1923000	1946000	1671000	1944000	1857000	1721000	1772000	1868000	1832000	125800	112900	116800	103200	100800	103500	1365000	1352000	1365000
Cafestol	150800	133300	136200	125900	131200	142200	149500	138600	156500	137600	159800	139000	154400	138800	140600	132200	141500	138700	151300	146700	146600
Resolvin E1	2778000	2639000	2629000	2649000	2657000	2623000	3861000	3816000	3718000	3694000	3899000	3783000	802900	726400	762300	709900	702100	736500	2579000	2568000	2579000
FAHFA(16:0/10-O-18:0)	761600	767300	698100	757600	762200	523400	827700	685600	687700	716300	580800	675400	664800	713500	621600	661300	660600	585900	453400	439800	453700
Pyroglutamic Acid	38020	39100	34430	40610	37590	35120	48060	47870	45020	48070	51610	48840	77350	78080	79400	74840	74690	75730	51060	51950	50110
N,n-Bis(2-hydroxyethyl)dodecanamide	24850	15510	51030	29800	34890	34360	142700	111500	128500	123700	141100	130800	263600	254200	242600	238500	227200	222700	108300	107800	108300
2-Keto-6-acetamidocaproate	44010	45910	42780	46450	40970	39200	44280	42290	41380	39570	48680	40360	57400	54810	57460	51560	46970	51890	43200	43190	42230
PG(i-12:0/20:4(5Z,8Z,11Z,14Z)-OH(18R))	1062000	978600	812200	987400	943800	947700	1127000	920100	892500	948200	1026000	988000	964700	977400	971800	918600	914100	862800	1034000	1034000	940600
Epothilone D	1052000	1040000	968700	953400	1067000	957300	88120	78970	81660	79920	93340	59600	71460	63380	47550	65050	33800	48930	377000	388600	363000
Capsidiol	308900	332900	299500	297000	315700	307300	345500	333800	317100	348200	338900	348800	494000	458200	474600	446200	450600	467700	362500	359600	359600
(20R)-Ginsenoside Rh2	292200	296400	241200	261700	365400	243200	1025000	865300	810600	884500	1006000	859600	2797000	2459000	2818000	2401000	2521000	2423000	1147000	1148000	1109000
Betulin	779300	762800	706900	774700	798400	689200	1990000	1767000	1785000	1838000	1901000	1813000	5299000	4844000	5193000	4736000	4818000	4816000	2348000	2348000	2330000
4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone	108900	108900	101100	105600	111400	113200	136100	135500	130600	123300	141200	133300	132700	130000	139600	127100	132100	142600	124300	126800	126800
1,2,3,4-Tetrahydronaphthalene	83870	82300	76550	83870	81870	70070	116700	99750	102400	112400	116000	104600	102600	98870	98170	92440	91850	97370	96120	97060	97070
Dehydrocurdione	306800	269600	275200	287500	252500	284900	275300	275500	291400	273100	260200	281000	207100	202900	205700	219200	206600	195900	254100	258500	254200
Protopanaxatriol	429800	483500	462700	462200	479300	415400	1145000	1012000	1091000	1100000	1064000	1120000	2286000	2238000	2481000	2248000	2153000	2253000	1176000	1178000	1187000
Camelliagenin C	2477000	2412000	2472000	2423000	2337000	2453000	3290000	3289000	3451000	3283000	3203000	3389000	3801000	3768000	3935000	3693000	3834000	3945000	3197000	3122000	3197000
Ursodeoxycholic acid	86440	85990	41960	103400	77810	99170	164400	149400	201100	179300	178900	209900	280400	298600	341600	313300	311900	309500	196700	198900	196700
Hypoxanthine	183100	180000	179600	187300	185700	170000	208900	206900	195300	213200	226200	209200	374400	360400	364800	367200	349600	371000	236700	239800	236700
(5xi,9xi,13xi,18xi,19beta)-3-Oxolup-20(29)-en-28-oic Acid	819700	818900	708900	801600	809300	839500	1257000	1268000	1233000	1285000	1206000	1277000	1460000	1459000	1527000	1396000	1407000	1408000	1151000	1140000	1152000
Uracil	181100	191200	183100	197700	175000	170800	232400	222300	209800	215800	240600	229900	262100	253300	259100	245900	246000	252700	218500	218500	213300
2-(Octadecyloxy)ethanol	4247000	4033000	4189000	4225000	4079000	4176000	4096000	4207000	4339000	4156000	4064000	3958000	3492000	3484000	3825000	3527000	3527000	3643000	4162000	4142000	4162000
Kanzonol O	265500	243400	259700	203800	226200	254100	243000	207900	241300	169600	182800	161200	0	0	0	0	0	0	104800	104800	108000
2-Hydroxyadenine	340900	374000	352200	380100	348900	343800	467800	460500	438100	450400	510700	503500	678700	649800	671500	677500	636100	664300	475100	492000	492100
Zearalanone	323200	321400	333200	315900	297300	306800	240400	227500	209000	223900	211700	238000	244600	258300	271500	241400	267900	253000	260300	269400	262800
Phenylacetic acid	99000	106700	102300	97590	100700	102800	113800	111500	106200	111400	110800	109800	65730	62320	64370	60660	64630	60690	92830	93030	93030
Behenic acid	620600	491000	535100	546600	508100	550800	648300	591700	591100	622100	577200	670100	783500	729000	825300	791000	690500	764600	1033000	1030000	1031000
Alpha-Bisabolol oxide B	164300	168200	162200	152900	147600	161600	218100	180500	195700	187000	180500	202600	223000	205000	221500	218200	223400	213700	189600	189600	187400
NILOTICIN	888700	925000	966700	894000	808100	958600	1648000	1648000	1744000	1599000	1499000	1696000	2765000	2729000	2829000	2729000	2745000	2680000	1772000	1741000	1736000
20-Carboxy-leukotriene B4	687200	694600	680500	711000	687800	680600	1187000	1119000	1144000	1145000	1116000	1120000	282200	213800	251100	258700	243300	259400	724900	730900	724900
Cinnamaldehyde	43540	40890	40110	53090	38160	34170	40210	32180	40000	42930	33520	43780	38880	35740	33660	36790	34210	33270	40250	40200	39330
Daunosamine	35620	38970	34330	38210	33600	33070	39100	39480	37520	37280	42260	41100	35620	35610	38020	35870	34040	34180	38820	37090	36210
4-Hydroxynonenal	29130	28380	34640	31390	27720	26380	44310	40960	41230	40410	34800	41730	48560	51270	54340	52830	53840	52180	40400	41100	40410
M-Xylene	144100	129200	132100	169900	121300	129500	162500	156200	160800	164100	146400	176000	209500	203700	198400	200700	194300	202600	171400	173400	173500
Estradiol-17alpha 3-D-glucuronoside	1028000	977300	971100	967600	1074000	1023000	801000	733700	764900	699900	682100	714200	10940	23410	17540	16200	16830	7378	654000	653600	614000
Rubschisandrin	151000	185000	194400	191100	201200	202200	162900	160700	159000	134400	151900	136100	45790	56170	71910	95140	55840	57950	127500	127300	112400
Guanosine	131800	119300	125300	142900	123600	138200	138800	147900	139700	127700	141500	128800	134700	138800	134300	133100	132000	137300	138400	138900	138300
9(S)-HODE	1697000	1670000	1656000	1695000	1667000	1632000	1940000	1881000	1939000	1869000	1928000	2002000	2278000	2240000	2348000	2294000	2265000	2262000	1925000	1925000	1931000
Ginsenoside Rh3	577500	534400	529500	558000	546300	557300	1567000	1651000	1756000	1621000	1514000	1610000	3864000	4165000	3894000	3858000	3880000	4025000	1974000	2011000	1972000
4-oxo-Retinoic acid	158900	152900	167900	148300	170000	160700	109700	139300	122800	133400	123900	117600	27720	26310	33930	35040	19940	32150	110100	114700	110000
Notoginsenoside K	1350000	1153000	1206000	1171000	1094000	1129000	2976000	3054000	2889000	2780000	2588000	2968000	4366000	4316000	4339000	4235000	4163000	4147000	3205000	3204000	3036000
D6-Ambrettolide	260800	245000	247600	236500	258600	287500	667500	665600	709400	657600	610500	653700	1347000	1299000	1400000	1443000	1410000	1384000	777800	780300	779700
(3E,5E)-1,3,5-octatriene	319000	315300	309900	308000	309400	312500	436500	425200	418400	422000	419300	426900	549500	511600	538500	534700	534200	542800	422500	424300	426300
(2alpha,3beta)-20(29)-Lupene-2,3,28-triol	142600	149600	151000	92120	102200	144000	512500	574200	524800	529800	487000	509400	1493000	1428000	1433000	1576000	1498000	1431000	683500	669000	669000
Jasmolone	75850	70260	81300	78130	73350	70490	79400	81560	75010	71310	76560	78160	74950	74680	71490	76190	73810	77360	74140	74640	74650
Polyoxyethylene 40 monostearate	191300	141000	192600	178800	174800	190300	110500	144900	117200	140500	136700	133400	250700	196200	213800	228600	243500	231800	172400	167800	176700
(+/-)7-epi Jasmonic Acid	72960	62880	60130	63760	56200	68350	63640	66220	66310	60690	66060	73110	84630	83180	65830	82550	79480	88980	71600	72700	72700
12-oxo-PDA	166700	119700	155000	136800	149400	161300	168900	196900	186000	203200	174100	196100	153200	131700	151800	158700	148800	173300	167400	171000	167400
Diethyltoluamide	332900	276300	300800	292800	286400	286700	1098000	1113000	1050000	1101000	1091000	1175000	1406000	1298000	1368000	1420000	1379000	1477000	907600	907700	892000
Cinncassiol C2	395900	379000	361000	337100	376500	374400	504200	537600	517000	522900	490300	502200	151500	151000	137300	166500	156600	158800	378800	387600	378900
(S)-Mandelic acid O-beta-D-Glucopyranoside	0	2275	0	0	0	2063	0	2244	0	0	4563	0	58360	6456	62330	6725	53260	2984	13290	2180	13050
2-n-Propyl-4-oxopentanoic acid	1699000	1465000	1556000	1468000	1480000	1603000	1118000	1173000	1106000	1190000	1181000	1180000	1069000	958200	1032000	1085000	1014000	1154000	1296000	1296000	1273000
15-keto-PGE1	1287000	1197000	1213000	1201000	1228000	1293000	1247000	1229000	1301000	1242000	1227000	1222000	1056000	986500	1102000	1153000	1076000	1119000	1186000	1186000	1172000
2,4,4-Trimethylcyclopentanone	66410	61030	70190	55780	66070	69920	59000	58200	57150	61220	56130	58950	65790	57950	61850	67810	62920	66160	63040	61100	61110
2-trans-6-cis-Dodecadienal	38140	37940	37740	44230	38670	41630	61220	64930	63700	59010	52270	67310	51890	48250	47350	53750	47810	48450	50250	50250	49780
Glycyrrhetinic acid	147200	139900	134500	156600	173300	173800	504600	543500	554500	547600	483500	541000	851900	797100	855900	953900	846300	923600	551200	544200	551200
Coniferyl alcohol	49750	38460	58460	45010	63800	52970	16190	14620	17990	4067	6231	26710	0	0	0	0	0	0	22710	22180	22180
Cyperolone	152900	121900	123900	132200	161300	122300	523400	543000	529600	571300	527900	519400	959800	933100	923000	1005000	1038000	925800	546900	528000	546800
Glucomannan	26120	23690	42110	16460	0	6837	115900	105500	62870	100900	109300	133800	373500	413100	398000	372400	394900	345300	168900	172900	172900
Ginsenoside Rg5	991500	828500	821300	841300	899400	897400	3130000	3122000	3326000	3132000	2863000	3025000	7404000	7340000	7081000	7358000	7080000	7521000	3852000	3853000	3709000
Furfural	41240	35930	39090	39150	38870	41060	80880	89180	81760	87180	80800	84190	175300	163300	183800	185600	182300	172300	100100	103500	103500
3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid	56330	58230	68690	60760	79190	59480	192400	174000	187800	189500	161600	192300	193300	186700	264700	227300	235600	209000	140600	140500	145800
4-O,6-O-Benzylidene-alpha-D-glucopyranose	7718	9724	7599	7176	7747	10940	25920	22400	22630	23820	24380	15400	183300	145000	194400	151100	165100	144600	57340	57300	56040
Coumarin	135800	124000	122700	119000	133500	133500	45930	64000	48730	47540	50290	55650	6431	8090	1163	4680	2748	8317	63020	66930	64950
Ligustroside	181500	159300	160900	119700	138400	175600	132300	152600	108700	120200	111300	116600	76110	64180	53740	70820	67580	61270	116200	116200	107800
4-[[4-[(1-propylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]pyridine	69180	69660	71130	60960	65600	58090	108400	102000	89730	102400	98410	117700	27720	24260	21490	39050	29850	20480	72380	72380	77360
Indoleacrylic acid	93900	95500	114100	96730	106800	99910	132600	141300	139100	141800	147800	150000	344000	337000	339400	350700	346500	351300	181900	186600	185300
2-Pentyl-3-phenyl-2-propenal	5240	24320	8563	8051	20270	11050	139400	153400	139200	151700	139000	163000	147800	146800	123900	150900	137900	128400	107200	103000	102900
Alisol A	243300	198300	237800	204600	281100	238600	842900	958000	849400	825200	843300	874500	1313000	1325000	1305000	1375000	1355000	1301000	763200	756400	763300
Myristic acid	494700	491300	461500	453100	537200	469500	429600	436600	402100	406300	421700	427300	457700	489600	458700	446900	474100	468000	520400	505200	520400
Desogestrel	172600	177100	107200	167900	197200	165700	32270	49700	39020	42720	69950	46370	4989	0	0	0	0	0	49730	49740	51330
Momordicoside D	311000	292000	278900	318600	222800	190900	1142000	1192000	1261000	1159000	1039000	1208000	3604000	3768000	3697000	3846000	3839000	3734000	1690000	1659000	1659000
12(S)-HETrE	802900	758300	719200	767000	786200	783300	625000	607600	692600	614400	626100	647500	516900	600000	573800	599100	604500	548600	641800	652800	652800
Citreoviridinol A1	0	7401	5256	5085	3435	12130	34750	47610	44870	36610	35640	37020	36860	33280	48180	41980	53630	40990	34860	32120	34860
Quinquenoside F1	121200	97790	127700	90270	91430	78020	317100	321200	361600	321900	358500	356600	1152000	1333000	1159000	1304000	1331000	1285000	565200	551200	551300
N,N-Dimethylsphingosine	51710	49930	49270	57020	56260	48900	33700	36080	39850	27020	34140	32650	10650	6288	0	7938	7719	5655	34870	34330	35680
3,4-Dimethyl-5-pentyl-2-furanpropanoic acid	17870	16380	19380	20500	16110	16990	12510	26370	23300	20600	24290	23230	100300	111900	102900	105900	121300	96090	40470	43340	40410
Polyethylene, oxidized	5888	2320	3131	8010	8308	6452	31550	30220	34890	27450	27540	22940	6664	4326	2315	2816	4881	3382	14250	14860	14880
Secalciferol	8534	17000	9915	18430	3598	24690	58020	66860	58120	59420	62070	48050	186500	183200	166800	203700	205200	195200	96370	98630	98670
Ibuprofen	10680	9517	3584	3078	9845	11350	9180	13660	16740	14270	4675	12360	63890	65300	64030	65890	69960	67220	29380	32950	29630
Isokobusone	2252	4114	4002	4654	6528	2410	15240	15720	20280	21010	12850	19860	47100	51860	44360	47810	52210	46500	22290	24230	25160
Oleanolic aldehyde	441700	479600	502800	488200	490400	498400	1395000	1469000	1526000	1395000	1410000	1443000	3659000	3938000	3752000	3737000	4147000	3709000	1975000	1978000	1975000
Cis-Dihydrocarvone	18370	15250	17390	15210	17910	21410	25600	28390	24340	22010	22440	23260	43680	48780	41270	44910	50350	47070	30720	30720	30970
Lactitol	10700	16730	17460	14210	14380	20800	62830	63900	60650	63440	50730	62000	175000	197800	196300	184700	195900	180000	85050	84060	84060
Pentamethylchromanol	4233	6905	1121	3024	4169	6124	6742	5845	5767	6944	12530	7473	16350	15180	16140	13760	16470	14980	8834	9271	9445
Lappaol C	115900	138300	112700	122500	133300	127300	27420	31790	23630	27810	33980	15770	0	0	0	0	0	0	50270	48360	48270
Barringtogenol C	3814	0	0	0	9231	0	46190	33480	46540	44260	34840	51940	102400	122200	123200	131100	127300	113800	46340	51960	50840
Traumatic acid	39210	44860	42550	41390	49880	49080	50940	50180	51230	53010	56240	47400	43070	43370	48100	39240	38440	44500	42420	42680	42680
Traumatin	15930	14630	14050	13900	16380	15620	12030	11760	9730	12040	12260	10130	14080	13420	15720	14620	17560	12690	13940	13580	13930
Coniferaldehyde	219000	201700	192300	227900	206700	213800	30150	37700	37630	40630	41810	52190	18900	21720	24690	19720	15730	22620	93900	93760	94010
Betulinic acid	0	0	0	0	0	0	12180	9453	8875	13180	13270	8928	177200	170200	190000	195500	172600	162500	43310	37700	43290
Butyrylcarnitine	38020	43670	47280	42090	42800	48540	56990	41530	54950	53780	52090	60600	22150	19180	12020	17560	12110	16000	39700	39700	40410
Notoginsenoside R9	0	0	0	9006	0	0	19030	0	0	0	0	0	146200	150900	145900	149500	130400	127100	0	23920	23800
(R)-3-Hydroxy-5-phenylpentanoic acid	4404	2273	2691	7045	2035	4769	12960	11650	13260	15630	11220	13450	15150	13430	13740	14760	15240	14750	9477	9407	9407
1-Naphthol	13300	15340	16650	13570	16720	13990	32120	27710	31960	27530	31250	32280	32020	34410	33480	34010	29220	30600	26180	26150	26970
Ethyl 3-hydroxydodecanoate	77870	82620	80870	70290	82250	74900	65100	58580	63490	65090	72550	54110	65110	74160	63000	61580	59420	57520	71470	73920	73940
Cinnamyl acetate	4442	4153	4479	5704	4649	3263	14270	9300	13700	8805	12950	13500	20130	14500	13590	15710	14900	15330	10290	10900	10390
Alpha-Elemolic acid	0	0	0	0	0	0	10920	2690	5227	7290	6263	0	84200	59800	58600	65180	65860	66870	10250	10860	10570
Tetracosahexaenoic acid, n-3	0	0	0	0	0	0	0	1852	0	1609	2234	0	31750	21310	25110	32330	28860	33090	4452	4452	4689
Carteolol	26320	25850	30460	36130	29100	29590	32030	33830	30290	31550	30460	30190	11440	6817	14240	9744	13470	11420	22060	22070	22580
Dopamine	154800	150900	149200	153800	152800	154700	155300	150200	149500	150900	145100	160600	150000	137200	143700	143300	149600	154800	153500	157700	157600
Epoxyeremopetasinorol	1770	2322	2266	3689	6744	5368	5237	7073	7119	5846	9014	12150	22910	18720	15380	19640	22530	23430	10360	12090	10330
Ornidazole	16800	16900	10360	17480	16100	15170	11990	12680	14180	16380	15410	20480	18480	20540	17060	14470	15010	20260	14030	17780	17810
Etiracetam	38990	38040	44090	40280	42230	41130	44210	49720	48620	46960	47370	48870	36400	33340	35790	35930	37600	38520	41920	42030	45140
Cyclo(L-Phe-L-Pro)	78790	84550	80450	76480	78260	76690	77830	74450	69200	73590	88990	71470	57240	59630	61450	62730	57940	56980	74710	74710	76820
Cuminaldehyde	398.6	1402	1643	2943	559.6	788.7	14220	15970	14320	13570	15520	16720	8525	7268	9801	7951	8950	9280	7811	7801	8273
Matricin	1245	0	0	0	1138	1938	1340	1226	6304	4034	2869	5449	38500	37150	38180	33840	42930	34560	12990	13870	12980
Glycylleucine	24390	24020	22700	24140	24150	25850	26820	26710	25710	25260	28710	24260	21280	17740	20860	18310	19830	19870	24970	24980	25430
Fluocinolone	6134	2014	4345	2747	2094	8337	14200	17240	18020	26410	12550	12740	185300	162500	195200	169600	157600	152000	46620	45720	46620
Majoroside F1	0	0	0	0	0	0	19240	29040	9299	12680	25080	19010	406700	366100	386500	382100	398400	306000	91430	91290	87730
Decyl alcohol	0	0	0	0	0	0	0	0	1834	1532	5227	1736	53710	42020	45070	39380	44240	40770	9853	9856	10040
ANETHOLE	7328	8232	10160	7456	7878	7725	27060	27750	23610	24390	26430	24540	32490	32690	33360	33050	35270	31450	23070	23090	23810
NX2 Toxin	1497	1460	0	0	1492	0	0	0	0	0	0	0	62830	56480	58380	64050	59120	52750	13140	13090	12650
Carbamothioic acid, diethyl-	50990	48150	48640	49460	48940	51860	13410	13090	16450	13680	16100	14280	9377	6663	8924	12630	9593	10090	27480	27480	28350
Momorcharaside A	0	0	0	0	0	0	61950	31600	33110	45420	25120	20920	567400	542800	543600	615300	560400	561300	154000	146700	146800
Ginsenoside Rh7	0	0	8348	0	3396	4284	257400	286100	287700	272300	258400	267000	1744000	1618000	1675000	1685000	1827000	1661000	607900	601400	601400
Putrescine	12120	16050	12480	16980	15820	13390	9793	14510	14490	11650	9826	13300	7465	8987	8773	11160	12040	10170	12390	13160	12400
Orcinol	336.6	685.9	1004	360.8	0	1848	30340	29860	30840	31960	28440	28560	313.3	1274	927.9	1160	714.8	672.8	12050	11990	12230
4-Piperidinone, 1-hydroxy-2,2,6,6-tetramethyl-	1590000	1581000	1576000	1646000	1597000	1579000	1432000	1465000	1466000	1406000	1401000	1369000	957900	950100	992500	964900	997100	971200	1387000	1344000	1344000
Epinepetalactone	12950	12810	15230	15870	11170	12130	37940	36680	40690	43160	40850	34270	24630	22850	26220	22320	24050	24970	27260	26010	26010
Isoleucylproline	334700	323300	301200	345600	323000	335700	279600	268600	282100	286400	282700	259900	172600	155700	169300	169000	179200	168700	271100	268600	271100
2-Butyne-1,4-diol	8465	10130	9862	6972	6968	3887	8290	6858	4359	8335	8694	5667	7279	11450	3225	8200	7985	8133	72330	76970	79360
Eugenol	8541	11030	11940	9624	7345	11150	18050	15730	18110	19180	18240	17090	39570	37630	35620	34010	37270	38620	20890	21440	21830
5,6,7,8-tetrahydro-2-Naphthoic Acid	5947	3456	4563	2204	6565	4210	5018	4205	7341	4176	6403	5896	29260	31080	29570	28500	30090	30130	12520	13480	13490
2-Hexenoylcarnitine	0	0	0	0	0	0	0	0	0	0	0	0	5102	5883	5053	6854	8549	8823	0	772.8	1211
Leucylproline	252600	269800	263300	253900	248900	265200	212200	209600	213100	222600	222600	201300	119200	108000	109000	97850	116400	110800	208300	209100	208500
Ile Leu	228400	231900	229700	249400	224900	229100	278300	270300	271000	267400	260600	270400	135300	130200	131000	148200	129700	130600	233000	239600	239500
2-Hydroxypent-3-enenitrile	21340	20460	20290	23330	18690	20350	27000	23330	25610	25920	23460	24900	15770	16040	15390	15520	14730	16680	22530	22920	22920
Bafilomycin A1(Baf-A1)	0	0	0	0	0	0	116500	112000	109000	101500	121900	91580	741000	784400	747700	686100	726200	820900	245100	242800	244900
2-Phenylacetamide	411000	414900	424900	432000	434800	435900	354000	344100	337700	336100	364500	348200	198400	202300	196400	197300	192400	200200	360300	366800	367000
Eremopetasinorol	1462	4668	3863	2324	774	1810	4190	3063	5726	9270	4171	8668	50550	47590	52990	52620	54880	54080	15980	15970	18330
(+)-Dehydrovomifoliol	868	2599	3635	962.1	0	4349	5480	8016	6782	3500	5222	8010	34400	30940	28110	31450	32660	28770	12110	12510	12500
Tetracosahexaenoic acid	3337	4950	10990	6585	11580	8768	240800	215200	244600	217900	213700	217000	961300	1038000	946000	991700	1025000	885300	365600	369800	365600
Vanilloylglycine	0	2911	1835	0	3955	415.1	1225	369	3152	5912	0	0	8005	10300	9073	9290	11800	11570	4049	4811	4135
Swainsonine	22770	25100	23710	22520	23460	23650	26670	26890	23170	26680	23510	24140	20220	20620	24200	17550	16980	19180	23700	23690	25010
Trans-p-Menthane-1,7,8-triol 8-glucoside	0	0	0	0	0	0	0	0	0	0	0	1458	63550	62670	68370	54600	70240	57550	12880	12240	11830
CHEBI:69439	95990	99390	105300	108200	97720	105000	74080	74280	78990	72950	82330	79150	54360	57370	54340	48260	55140	49810	83590	83110	85380
3,4-dihydroxyphenylacetic Acid	39560	39470	41250	47920	43280	38380	81650	85540	86190	76230	82650	83920	104400	108300	100900	92180	100300	97970	76560	77430	77010
(20E)-Ginsenoside F4	32040	33760	16660	30900	16430	12560	208100	194200	237800	304200	163500	254600	966700	1006000	963900	903600	1062000	876400	402600	383000	358900
3alpha-Hydroxyoreadone	38920	21000	38380	36710	47200	31190	118400	96290	122200	99730	113000	117100	109400	119100	112300	104800	118800	108000	89800	89800	90730
Phe Val	57760	51120	52340	57140	53240	56620	69240	64580	59930	65440	67610	70060	18190	20380	19970	21730	20530	18960	47340	49270	47350
Dibutylamine	2951000	3194000	3094000	3131000	3125000	3067000	1924000	2033000	1962000	1879000	1989000	2001000	1772000	1638000	1793000	1827000	1807000	1679000	2325000	2325000	2353000
Chlorobenzene	14730000	15300000	15380000	15400000	15100000	14840000	15260000	14880000	15140000	14930000	14160000	14660000	13370000	12520000	12460000	13250000	13360000	12760000	14220000	14220000	14320000
Psoralen	2149	0	0	1608	1746	1728	670.6	896.1	767.9	1422	2046	2155	9710	19050	12800	17330	14490	17290	4761	5056	4760
1-Methyl-2-Pyrrolidinone	11070	9774	10030	11900	9543	9954	6207	8308	6561	7623	7090	6195	5303	4537	4709	4711	4982	4358	8157	8157	8376
8-Hydroxyquinoline	20960	17150	21300	22610	19210	18270	20340	18980	19710	20310	20850	20760	28420	31010	30570	28680	30320	31070	19540	20470	19530
3-ethylphenyl Sulfate	9795	8264	9697	11410	11020	12530	16250	14470	16440	16830	17970	21930	11970	8668	10660	10430	11650	11560	11930	12120	12640
Val Leu	272600	255100	285100	287100	271400	276900	333300	321300	316100	324900	323000	329300	155700	164200	152200	157600	178400	177000	267300	273900	267400
3-Methyl-3H-imidazo[4,5-f]quinolin-2-Amine	30010	29060	29250	30610	31770	27430	25150	24480	30100	27560	25130	26650	18900	23560	21800	22410	22470	22430	27830	27780	26690
1-Carboxycyclohexaneacetic Acid	19020	21560	18580	20580	18880	17850	25150	19300	24380	22810	21960	17010	14620	14910	16170	14590	15740	12950	17650	17640	16790
Histidylleucine	159000	143700	166600	165300	154600	154600	0	0	0	0	0	0	0	0	0	0	0	0	57460	59630	59620
Glycyl-leucine	6496	7818	10550	6201	8227	6944	11560	9358	12340	11770	9143	10360	29880	28910	28340	31760	29830	29570	14990	15090	15090
O-Toluidine	372600	352100	372800	358400	357100	352300	360500	354800	355100	357500	372100	360800	363300	365100	352900	348400	363100	367600	355800	361100	361100
Ala-Leu	37330	28010	35100	34140	31200	31900	39910	36430	40690	36080	38730	34740	33600	36830	34320	39290	42840	38990	37360	40200	37420
Imidazolone A	80720	74910	76820	78370	66070	80500	84710	86670	80500	86460	90230	86050	76790	71710	70480	68300	73880	63160	78880	80150	79440
Phe Gly	32650	28600	33860	32550	31570	34340	34880	38280	34640	38750	38960	36850	17420	18230	17960	15960	16780	16140	31810	32230	31820
S-(2-Carboxyethyl)-L-cysteine	21220	22250	22290	22770	18810	25780	23130	29020	24380	24620	28810	26510	12490	11270	14290	12840	13390	13140	22940	22970	24190
P-Benzosemiquinone	2309	2459	3113	3656	1351	3925	6877	5403	4557	6394	6626	6493	39910	34200	45320	36140	38330	34760	14140	15240	15240
Thymidine	8900	6229	9991	7011	8998	2303	13300	3285	15640	13650	13900	10780	3455	12550	6911	18070	4286	13220	6973	9527	5928
Lotaustralin	7184	8079	13140	11210	10090	10680	18980	14140	16810	14630	16530	15540	27330	33050	33490	35680	30600	35950	17430	18180	18170
N-Methyl-2-pyrrolidinone	410900	398900	405300	395600	389900	410700	425900	432400	413900	424900	426600	423700	547900	522900	545600	539100	555600	522900	457500	457500	459000
3-Methylsuberic acid	35500	31120	35400	33170	35230	33440	33770	32680	40960	33050	35500	39770	27790	26130	30520	25200	26160	28590	31760	33830	33800
2-(3,7,11-Trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid	126200	108400	101500	101800	128100	121500	109400	100600	80620	92890	100000	89180	162700	152200	146900	174100	188100	178800	132300	126300	126200
Val Val	135600	141900	137300	142300	144900	142200	189900	188800	193200	180100	192600	182300	96630	96880	99550	96150	106000	94420	147800	149100	149100
Trimethoprim	4428000	4329000	4653000	4475000	4286000	4419000	4098000	3799000	3986000	3859000	3922000	4002000	3236000	3422000	3182000	3262000	3350000	2994000	3965000	3917000	3917000
Porphobilinogen	56690	48420	56240	56540	51790	52710	67130	65520	64600	56490	63250	60940	17720	20790	21810	21430	18990	20760	48560	48250	48150
Dihydrozeatin	0	0	0	0	0	0	1654	1147	1176	931.9	1734	0	31180	30510	30550	32810	33090	32240	9097	9114	9735
9H-Purine-9-ol	101100	98590	100800	97480	103700	98070	121500	126400	129400	122500	120900	117900	138300	138000	143100	146600	157500	148400	128600	132800	132700
Epigoitrin	8772	5635	7838	9500	6720	6182	11880	14050	13140	12000	13980	13740	17480	20500	18230	17810	21430	18970	13960	13940	14510
L-Tryptophan	912400	815900	864000	914500	881800	889500	975700	1005000	1020000	910500	942700	920600	947600	951100	930100	937800	923000	964600	957800	957800	936200
Guanine	409900	380000	387800	406600	402900	407800	543800	554800	561300	514100	544600	516000	506000	488200	506600	504000	528600	515900	491500	500100	500000
L-Glutamine	66470	59060	60940	67830	63260	63870	69510	70970	70510	63240	66840	65740	54830	58390	55980	56030	57470	56350	67550	68380	68380
Norleucine	6536000	6575000	6687000	6707000	6635000	6615000	7607000	7563000	7867000	7447000	7364000	7502000	5860000	5717000	5696000	5762000	5982000	5739000	6959000	7024000	7025000
Vanillylamine	27290	26510	26160	26670	25530	24630	24180	23350	24980	24750	25050	25400	28450	25920	24320	24720	27950	24560	26570	26980	26570
5-Hydroxy-2-imino-1-methylimidazolidin-4-one	80910	89630	85870	85940	87130	84780	106400	109100	115400	100700	102300	102700	83970	83550	87040	84610	85820	81710	96150	96150	94760
4-Mercapto-ethyl-pyridine	561700	564900	544100	558100	564600	555000	562500	572200	576900	543600	565400	573500	512200	498200	496800	505900	516700	502200	547500	554400	554500
Isocolumbin	162500	140100	126900	111700	137400	146500	38860	43460	30380	40610	34820	50090	16540	15400	16590	20920	33280	20060	63370	62510	62500
Adenosine	543800	572400	534900	577600	537500	550400	718400	726700	713900	660400	738000	711000	733800	707400	726400	727700	697800	686300	628900	645900	628700
Cysteinylhydroxyproline	57900	65780	65750	67000	63800	60100	61330	50010	54060	53650	57570	63460	16040	15550	12410	12870	11850	18870	48470	48470	47340
5'-Deoxyadenosine	275000	283800	289700	300400	274700	279900	410100	415500	373400	398600	450700	433200	407100	410800	399900	401100	365800	376300	348600	348600	345600
Ile Ser	19560	18820	19400	21220	19010	20570	31100	29620	27770	28470	33310	31210	31590	30260	26350	30280	27200	27170	27960	27590	27590
Epsilon-(Carboxymethyl)lysine	15200	15560	12000	15510	13000	13210	19030	18800	19220	17570	23910	19960	12780	11060	10080	10610	9754	9893	14550	15870	14570
N2-Acetyl-L-ornithine	10750	10880	11100	10810	10340	11700	14990	13880	15180	12850	13610	15310	11460	12630	10780	10390	10100	11940	11130	11280	11040
Pyridoxal	24550	24660	23030	24910	22220	23850	24350	25050	22470	21160	24830	22520	24080	24280	26470	24170	23200	23210	22840	22390	22380
Xanthine	76460	78120	74450	79540	76170	67260	76440	74060	67260	77550	84530	76330	127900	120500	121700	123900	119600	127300	87810	88650	88660
Niacinamide	8591	9209	8564	10030	7745	7383	8181	8754	8608	9029	9983	9128	10490	10090	11380	11010	10460	10160	8536	8536	8417
4-Guanidinobutanoic Acid	36370	44000	39720	43510	41570	39710	36890	39820	35030	37500	41130	40710	30400	31100	29560	29090	30830	28680	38550	38260	38190
Adenine	473300	517700	494700	564800	490500	487200	642100	662100	594400	625900	702400	677300	749800	764900	753900	760100	716800	730800	624300	624200	621800
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine	6895	5831	7461	7862	6649	6291	10230	10360	9873	9983	11330	11140	12430	10500	12020	11840	11070	11620	9163	9245	9245
Dimethyl Sulfoxide	12140	13830	11380	12130	12400	11950	9442	9562	9978	10140	10580	10220	9163	8971	10150	8816	10020	9295	9955	10530	10520
Pyrroline	11750	13290	12050	14610	11670	12280	9774	10510	9549	10710	10900	11070	9374	8724	9393	8826	8296	8372	11080	11080	10700
5'-Phosphoribosyl-N-formylglycinamide	17530	20440	18070	18800	16530	17090	26490	24210	24610	25180	25020	25840	26260	31560	30690	30380	29330	24800	23080	23710	23070
Gluconolactone	42280	45920	48340	47000	43500	43910	38600	38830	35460	35980	37270	37240	75830	71350	75220	75440	65110	70000	49500	49260	49430
L-Asparagine	9415	11320	12260	10910	11350	12310	14180	11250	14720	12990	13170	12700	18380	18980	18880	18780	18170	14570	13090	12700	13080
Murrayenol	294400	280700	327700	304700	294000	361300	823300	838600	825700	872000	814100	860000	1254000	1167000	1254000	1329000	1215000	1244000	820800	808500	808500
Biuret	16380	15690	15520	16720	14950	15210	9235	8047	8795	7892	8817	6932	10320	9188	10520	9791	9226	10340	10940	10990	10990
Beta-D-ribosylnicotinate	5983	5934	6638	9448	6036	7070	26110	23230	26490	25040	23180	19240	55170	50180	53510	48220	46820	49100	20050	20480	20060
5-Hydroxyoct-2-enedioylcarnitine	643100	597700	575500	558400	653500	645300	934900	964200	924600	944000	882600	936800	387900	397600	361100	471500	381300	411800	648000	664500	664500
Norrubrofusarin 6-beta-gentiobioside	630400	624100	618200	662400	647000	687200	457300	477800	485600	417700	428200	369200	424900	442900	378600	392100	358300	365300	475100	459500	459400
Walleminone	171100	130600	137800	149400	124600	137700	148800	151600	145500	160500	148700	147900	162500	154300	157500	172700	163000	157700	150300	150300	148000
Trigonelline	85300	79720	82510	82510	77120	83310	44510	42490	45170	43760	41740	39760	61590	57350	56060	55350	57990	60430	64840	63030	64840
Galactopinitol A	49730	45240	58420	52240	45770	40450	53950	55860	44220	44480	48050	32500	53670	53740	53560	60360	50200	57280	48380	47740	46840
Aminocaproic acid	289700	280600	267900	281500	254500	267900	468900	456500	490200	458500	434500	452600	265800	269900	279400	271800	270000	263500	343000	339900	339800
Dehydrophytosphingosine	75650	65620	72220	66730	70760	84160	103300	88550	87190	88630	90730	98760	356100	324200	337900	343000	350800	387400	149700	159700	152300
Sinapic Acid	5124	4005	3121	4694	4859	4472	10280	9819	10820	9107	9344	10010	26460	26190	26820	27170	30850	29670	13010	13000	12890
Cnp-maltotrioside	112700	102800	99700	95870	98850	88330	129700	136400	115600	127300	105100	99430	89950	101800	94150	93390	96150	88750	98710	96200	96210
Sucrose	4885000	4815000	4618000	4645000	4293000	4492000	5794000	5645000	5728000	5461000	5192000	4996000	5600000	5757000	5782000	5737000	5474000	5560000	4954000	4891000	4889000
Betaine	780300	786200	800700	779200	733500	728400	993900	1008000	1002000	1003000	973100	951400	677400	688900	686100	705700	722400	692500	795100	799400	799400
L-Serine	18490	19020	18450	19190	18280	17490	17630	16370	19490	17070	17280	18040	22460	24510	26230	23270	25560	25030	18920	18920	18730
3,5,5-Trimethyl-1,2-cyclohexanedione	1263000	1200000	1163000	1662000	1108000	1070000	1293000	1209000	1245000	1309000	1082000	1444000	1582000	1499000	1515000	1442000	1420000	1526000	1375000	1404000	1375000
N-Methyl-1-deoxynojirimycin	42570	41480	45360	40630	35330	40150	64170	54380	54330	50850	49230	51310	32970	34480	35090	31340	34990	35460	61950	61950	62710
(R)-Apiumetin	36750	61540	36640	37770	42430	49180	181900	196500	193300	213100	204700	204300	277400	311400	278400	282600	248800	284000	152500	158100	143100
Pseudouridine	66930	50640	62340	58530	57890	51930	67770	88690	75350	86650	85730	70440	106700	108900	101000	108700	115000	107700	70690	70690	73310
L-Threonine	18370	18800	19320	19060	16910	15410	35350	36120	34230	38680	31390	32560	50020	44730	45590	47620	53080	47420	29450	29450	30470
9(S)-HPODE	1679000	1779000	1681000	1678000	1651000	1637000	2145000	2245000	2244000	2230000	2175000	2283000	2391000	2249000	2460000	2310000	2317000	2368000	2082000	2089000	2082000
3-Oxo-12,18-ursadien-28-oic acid	471900	517700	499000	489800	555600	471900	914600	869800	866900	919400	831500	924100	1924000	1887000	2087000	1839000	1796000	1909000	1019000	1020000	1025000
Beta-Cortol	291200	266700	257100	322500	285200	243600	397900	354300	340200	398500	352700	377700	379100	361100	422900	386600	379100	390600	345700	354800	345600
PA(a-15:0/PGF1alpha)	1204000	1134000	1170000	1264000	1222000	1176000	1331000	1114000	1104000	1226000	1243000	1244000	1091000	1045000	1127000	1163000	1005000	1049000	1197000	1197000	1164000
2-hydroxy-3-methyl-2-Cyclopenten-1-one	69630	70920	66720	66160	70150	71850	71030	73140	70150	67750	70170	69430	65460	63860	57600	60980	67290	62100	66810	67560	66890
5-Methyl-2-furaldehyde	49490	47790	46520	48460	47050	49140	54430	47290	50950	46940	47170	49050	46620	44680	47860	47300	50840	45060	49250	49720	49250
(S,S)-Butane-2,3-diol	35610	37980	34540	35750	37390	36640	37000	37310	38170	37890	37890	38260	35650	35960	31640	33830	36510	33320	38410	38910	38910
Trans-2-Hexenal	45620	45700	46250	43850	49100	49540	50370	46990	47970	46650	48050	47740	45130	42610	39000	44450	45630	43330	47190	47860	47190
1,2,5-Trihydroxypyrrole-3-sulfonic acid	137200	132700	131500	136400	131100	132100	115300	130500	117100	122600	131400	125300	120700	127200	102700	115100	115700	121000	130400	129100	129100
MJDBISSP00000009	3684000	5354000	3521000	5820000	3315000	6030000	4668000	6910000	4149000	4177000	5671000	3565000	5321000	2946000	4683000	3776000	5069000	2949000	5371000	4666000	5348000
MJDBISSP00000001	54950000	56220000	56710000	58150000	56660000	55250000	56510000	55830000	57140000	55020000	52880000	55670000	47910000	45610000	46130000	48550000	47520000	46680000	53100000	52840000	53100000
MJDBISSP00000002	459500	510100	470800	515400	452700	487700	569700	555700	512100	555200	475900	573600	377100	417000	344700	308700	328000	346200	498400	498400	459400
MG(0:0/18:1(12Z)-O(9S,10R)/0:0)	583800	604500	607200	586700	600200	573400	712000	648100	663000	600600	691700	660600	839400	763400	817400	708400	734400	718500	635600	642000	641900
(3S,3'S,5R,5'R,6R)-3,6-Epoxy-5,6-dihydro-3',5,8'-trihydroxy-beta,kappa-caroten-6'-one	2294000	2097000	2099000	2335000	2137000	2142000	3264000	3285000	2934000	2865000	2944000	3121000	2379000	2344000	2339000	2265000	2450000	2333000	2722000	2634000	2722000
Alisol B	7242000	6621000	6588000	6597000	6756000	6633000	4419000	4756000	4399000	4248000	4405000	4661000	5466000	5416000	5557000	5443000	5624000	5454000	5862000	5827000	5800000
Oxymetholone	253200	222600	207700	198000	195800	201100	231100	200700	218800	205900	244800	226300	197400	172700	187500	152000	165500	189900	234800	227500	241100
Arctiol	2205000	2169000	2064000	2038000	2039000	2093000	1549000	1469000	1384000	1412000	1618000	1526000	2277000	2111000	2124000	2048000	1928000	2104000	1903000	1886000	1894000
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol	747600	769400	695600	671800	726200	722100	490900	561300	565500	466800	525100	448000	668400	704100	633300	625300	577200	717100	667400	655800	667400
Palmitic amide	10680000	10200000	10790000	10070000	10170000	10130000	8491000	8309000	8026000	7885000	8060000	7805000	9313000	9990000	9699000	9172000	8438000	9504000	9246000	9050000	9247000
Ganodermic acid TQ	1575000	1568000	1469000	1420000	1552000	1524000	1966000	2083000	1841000	1897000	1835000	1901000	593700	631600	536300	630100	544500	708700	1487000	1470000	1470000
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone	211200	208500	214400	211000	210000	192800	181300	146500	150400	167100	156000	141100	237400	227000	239600	234400	224100	221100	187000	180900	187000
4-Octylphenol	6247	1973	6858	5218	14080	0	18780	16500	17980	27200	18640	17390	72390	75330	86890	83650	78010	86100	17740	21760	18660
(+/-)-(Z)-2-(5-Tetradecenyl)cyclobutanone	4020000	3963000	4106000	3864000	3971000	3952000	3029000	3121000	3041000	3080000	2853000	3017000	4038000	4089000	4199000	4018000	4005000	4220000	3582000	3522000	3582000
2-Acetoxy-4-Pentadecylbenzoic Acid	311400	361100	376900	300900	404000	324100	282700	353400	331800	245700	370600	320000	359500	342300	360300	395700	314500	351600	341100	341100	339100
Octadecanamide	2923000	3042000	3108000	2934000	3176000	3212000	2333000	2320000	2091000	2197000	2110000	2167000	1463000	2024000	1909000	1461000	1266000	1682000	2488000	2488000	2524000
2-(Diisopropylamino)ethanol	619700	592800	609400	615100	601100	606700	607200	614300	652500	603000	615300	618500	550300	577800	564200	547100	576800	551900	590100	594100	594100
Isophorone	74490	77510	63520	65120	80460	82450	76710	68730	84160	81180	68700	68800	65430	57050	70040	79430	61930	62540	59890	61330	61300
Stachyose	277500	311100	310100	327200	276600	282200	366500	306100	324000	337800	320200	251200	383200	372500	386000	346800	315400	312700	293100	293200	288500
Longicamphenylone	84770	72600	84510	94730	77530	74790	124700	131600	126500	129600	153200	145300	298100	292800	282200	270700	275100	275100	172300	170800	171600
Icofungipen	58690	64470	59890	68230	61710	58210	67990	70920	68960	68020	79620	75520	58970	57960	59350	56910	56340	58640	64260	64260	63880
Dmap-ethyl-paf	3009000	2741000	2903000	2839000	2959000	2746000	4204000	4246000	3822000	3822000	4072000	4279000	3289000	3123000	3151000	3262000	3225000	3188000	3595000	3534000	3589000
Polidocanol	36680000	34850000	34330000	33950000	35670000	34420000	38630000	39300000	36980000	35580000	38090000	39090000	29100000	28400000	28320000	28210000	29050000	28360000	35430000	34720000	35440000
Sophoradiol	1030000	1005000	988500	982800	1076000	909600	2386000	2185000	2256000	2270000	2323000	2215000	6339000	5838000	5928000	5603000	5775000	5544000	2819000	2782000	2782000
5-Hydroxycapsanthin-5,6-epoxide	3139000	3055000	2946000	2985000	3032000	2675000	3355000	2877000	2870000	3030000	3101000	3099000	3146000	2894000	2994000	2876000	2842000	2650000	2963000	2965000	2911000
Farnesyl acetone	146800	136200	135100	140200	164200	129300	164800	156000	130200	133700	168600	158500	173500	181500	165600	171300	166100	186200	155700	153400	153400
Ginsenoside Rk1	0	34000	11320	0	0	0	107300	105100	50430	76160	70610	27820	1083000	913900	944700	854600	901000	874500	190300	190300	185300
Hovenine A	958800	951300	917200	949800	1058000	960600	35880	17740	9098	5610	31490	44130	33380	22130	23970	26670	21380	5690	263100	263100	270000
5alpha-Androst-1-en-3-one	154000	131900	127400	118200	148400	132700	334000	279300	273000	286400	322300	278500	74500	77620	82220	77550	82110	80090	166900	179800	166600
Hebevinoside IV	40180	8150	19150	26410	18190	27370	95530	138300	79900	78870	154400	132900	781900	635900	779700	691700	712600	624100	193000	165000	164400
Germacrone	395700	358900	367400	349100	350700	378700	481500	465100	456500	462400	501200	476900	508200	496900	486500	488500	445900	506600	432700	436200	432700
Marrubiin	1472000	1482000	1425000	1451000	1381000	1413000	2157000	2095000	2067000	2148000	2115000	2147000	909000	855600	910100	846800	882400	892100	1529000	1553000	1528000
7a-Hydroxyandrost-4-ene-3,17-dione	219300	234200	199200	232200	221000	211200	270000	278300	270800	264700	322300	284000	110900	96740	103100	128600	103200	82910	217000	217000	222200
Schisantherin B	1150000	1179000	1162000	1126000	1144000	1048000	903100	766100	804200	831600	767400	850100	0	0	0	0	0	0	713800	732100	713600
Tsugaric acid A 21-glucosyl ester	165300	174200	260600	199700	160500	153900	944900	994200	1051000	933900	830300	770000	2469000	2464000	2878000	2396000	2504000	2518000	1114000	1121000	1114000
11-Oxohexadecanoic acid	1207000	1163000	1163000	1146000	1207000	1184000	1150000	1121000	1151000	1157000	1107000	1158000	1208000	1184000	1192000	1213000	1165000	1211000	1173000	1177000	1169000
Dillanol	213900	194000	211100	186100	153000	207000	39540	33150	30870	38590	35590	43930	197100	192400	208900	190700	183200	204300	129500	129500	132800
Psilostachyin	726600	680100	678100	1029000	593600	577400	662600	547200	650100	624800	466800	736000	749900	743500	741400	666400	647800	754800	702600	717900	702400
Myotoxin A	482200	455400	431900	413900	483200	480200	279700	323000	309000	279100	340700	262700	0	0	0	0	0	0	213200	212600	189700
Chavicol	721700	668800	650600	976000	585200	569600	639000	568500	613400	631900	490300	724400	714800	721200	701600	667800	656300	720400	702000	714700	702000
Trans-EKODE-(E)-Ib	623900	650500	586200	612200	614400	632200	628200	609000	601900	594100	592600	591600	687500	633900	674200	653600	670800	693100	632400	632400	622800
Isocyperol	1331000	1180000	1209000	1182000	1237000	1300000	3137000	3240000	3228000	3212000	2998000	3151000	7021000	6938000	6866000	7255000	7115000	7220000	3715000	3721000	3692000
P-Tolualdehyde	397500	353900	371300	390800	386200	385200	333300	334100	330900	319300	313600	324600	362800	352700	354200	366400	369400	370800	357400	364500	364500
12-Ketodeoxycholic acid	237100	220400	211800	181300	186400	251500	575400	673700	574500	668800	598700	624500	509000	448200	498600	519900	493700	528300	464800	464800	460300
Lauryldiethanolamine	9944000	8655000	9642000	9602000	9390000	9583000	8973000	8472000	9214000	8561000	8338000	8635000	10500000	11400000	11000000	11250000	11140000	10750000	9844000	9844000	9876000
Kievitone	255000	206200	224700	234700	223500	218500	31730	61590	62280	72120	63840	75170	5172	5737	5783	10690	3836	6077	106600	95410	106500
2-Hydroxyacetophenone	143300	147900	147000	152000	153200	155600	71250	75840	68840	68270	68190	76560	26090	30880	29840	34120	18960	34040	91400	91700	91690
1,25-Dihydroxy-16-ene-23-yne-vitamin D3	146400	122300	114100	109500	126100	114400	123800	153000	120900	147900	109000	124500	92810	102900	87630	87660	75260	86500	99790	94870	99840
Cajanol	339500	303500	307500	266500	322900	306300	280400	319700	257400	265400	261400	295400	6296	13740	4408	5288	1968	5099	199700	199700	196900
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one	0	1892	2833	4377	2582	0	19470	17420	21490	20530	17100	20550	66990	69540	62270	67860	75980	70510	28630	29170	28630
Etaspirene	28490	30040	29740	24510	39360	25480	90440	102800	100400	83420	81600	96720	277600	291100	283500	282800	317300	282100	127900	132300	132300
Vinylcyclohexene	38580	36500	40350	46750	51390	56170	99770	115400	117100	105600	110300	110200	266100	289700	285800	286600	303200	284600	138700	139400	140800
Pantothenic Acid	339700	347600	355200	344700	345900	344900	540800	495100	508000	512200	569000	556700	603600	561500	600100	574400	645500	582300	494200	509300	509300
Mycorradicin	16240	17930	13490	23860	21120	19730	50850	55620	61190	48700	57550	52650	68590	68730	51680	63380	59290	59430	43250	43270	42250
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate	3741	0	0	6259	0	0	12230	17440	7971	6957	6050	15440	231200	199800	254900	239800	227400	255100	58310	61540	58330
(3E,5Z)-3,5-Octadien-1-ol	260800	260600	245400	274000	257200	260400	240600	242600	241200	231400	231100	229700	179200	165200	185100	179300	185000	174800	233800	228100	228100
3,5-Dihydroxy-6,7-megastigmadien-9-one	31860	26230	36430	26960	35770	34380	72730	74160	76330	75440	81820	68910	425300	407200	425000	432500	446400	429900	157500	157500	160100
Soyasapogenol E	2426	0	0	0	0	0	233000	216500	236400	235700	196500	238900	1493000	1397000	1464000	1379000	1506000	1381000	475800	466900	475700
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid	18800	13860	16260	14920	14030	16330	34130	31960	35180	31390	33450	26660	109000	96400	99150	101900	108800	106500	47880	47890	45670
(7-methoxy-1-benzofuran-2-yl)-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methanone	154600	159700	146700	167200	160200	172600	254200	243200	245200	238500	245800	223400	1569000	1403000	1497000	1382000	1508000	1331000	562600	567600	562500
N-Palmitoyl Cysteine	1346	1054	2376	2110	2197	0	8181	11580	12310	8892	8188	9510	71580	68490	68850	73720	67040	67350	20930	23320	23340
2-Cyclopentene-1,4-dione	241600	242300	237800	249300	229800	236800	282300	267100	276500	272500	268900	262500	263000	262200	269000	265800	262500	265300	268400	267400	268400
Helinorbisabone	93350	91530	88840	91020	95210	99220	227600	232100	244900	236600	227900	237900	278200	268000	261500	263600	282200	240300	195500	195500	194800
3-O-(beta-D-Glucopyranosyl)-soyasapogenol B	95730	125300	91000	106100	85430	129600	629900	661500	730700	697900	584400	611100	2097000	2262000	2143000	2121000	2379000	2180000	991200	959200	959100
Ifosfamide	5212000	5329000	5641000	5111000	5409000	5282000	3934000	4130000	4025000	4128000	4110000	4499000	3384000	3395000	3263000	3506000	3436000	3296000	4541000	4515000	4535000
2-Aminobutan-1-ol	48490	50190	46810	45030	46680	47600	46610	46460	46100	46970	45690	45500	41730	39800	35760	40610	40180	37570	49870	48300	48220
6,9,12,15,18,21-Tetracosahexaenoic acid	24050	10520	13730	20250	13410	17600	130900	135300	142800	134200	122500	116500	424400	428500	452800	476400	454200	468100	171200	173800	173800
N-Acetyl-D-mannosamine	131600	139000	133600	127800	137800	141300	136500	134000	131800	132200	128700	129800	117500	116300	104900	114700	120300	113200	128500	128500	127000
Maltol	1355000	1353000	1331000	1339000	1322000	1374000	1354000	1358000	1290000	1315000	1357000	1315000	1261000	1209000	1136000	1207000	1235000	1183000	1332000	1322000	1322000
1,25-Dihydroxyvitamin D3-26,23-lactone	2117000	2033000	1791000	1681000	1972000	1794000	2760000	3071000	2618000	2731000	2517000	2954000	3429000	3358000	3141000	3286000	3263000	3191000	2577000	2482000	2482000
Euscaphic acid	2543000	2305000	2213000	2241000	2399000	2466000	2618000	2687000	2897000	2459000	2509000	2637000	3299000	3129000	3192000	3359000	3263000	3172000	2835000	2835000	2731000
Oleanolic Acid	5286000	5141000	4933000	5236000	5389000	4945000	9837000	8904000	9083000	8960000	9229000	9428000	12000000	11470000	12270000	11270000	11530000	11550000	8642000	8643000	8470000
7alpha,17beta-Dihydroxyandrost-4-en-3-one	1025000	1046000	1059000	1027000	1043000	982100	1329000	1244000	1262000	1305000	1343000	1303000	948700	926500	965800	865200	887400	864300	1121000	1121000	1125000
L-Alanine	147900	146600	144100	147400	144900	142500	146200	143700	139800	145700	134400	144500	153400	144300	151900	152400	150800	154200	147600	144300	144200
Cyclopentanol	1096000	1162000	1133000	1189000	1104000	1091000	1137000	1125000	1166000	1142000	1056000	1128000	1404000	1347000	1338000	1406000	1509000	1377000	1181000	1181000	1194000
Schisandrin B	1967000	1919000	1814000	1852000	2000000	1744000	925600	992600	845400	856500	971100	1041000	21320	14230	6052	8748	19020	11920	975800	951700	975500
N-Methyl-D-Aspartic Acid	4966	6938	7326	3065	9072	2589	15980	15210	16180	23230	13590	11940	51070	51790	51160	52660	54410	53150	20200	19730	20200
Spirotaccagenin	454500	442500	418000	489600	425500	435800	1239000	1189000	1350000	1175000	1146000	1241000	3180000	3540000	3357000	3570000	3544000	3082000	1577000	1586000	1568000
Alpha,gamma-Onoceradienedione	787000	757900	770100	676300	765200	744500	812500	803700	820300	818300	883500	839300	987900	1058000	1048000	1080000	1048000	1088000	933900	919200	933900
L-Carnitine	59130	66060	68410	59500	65510	58450	86860	81160	87400	90480	79560	74990	50710	61160	55900	59250	66480	58000	67460	68100	67480
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine	69330	71650	83130	76570	68220	72430	90070	94370	92440	96950	82950	82200	100400	94540	86380	98970	93440	95510	82330	82930	82330
Methylguanidine	7065	8672	9136	9300	7970	8633	6865	5973	6759	6267	7052	7169	3666	4331	5042	4416	4174	4377	6617	6782	6106
Ethyl hydrogen fumarate	5719000	5695000	5686000	5735000	5632000	5584000	5763000	5717000	5695000	5538000	5513000	5516000	5242000	5140000	5157000	5202000	5185000	5166000	5630000	5610000	5610000
13,16,19-Docosatrienoic acid	590400	566800	533300	524700	524100	557400	1673000	1699000	1617000	1620000	1716000	1715000	3927000	3599000	3701000	3699000	3513000	3529000	1857000	1810000	1850000
9,19-Cyclolanost-25-ene-3,24-diol	2877000	2709000	2592000	2337000	2581000	2759000	5186000	5307000	5147000	5101000	5627000	5437000	11500000	11170000	10940000	11080000	11140000	11210000	6154000	6155000	6015000
Trans-4-Aminocyclohexanecarboxylic acid	78740	72500	74590	81290	67420	77670	83190	89620	87690	85900	85530	75230	74240	67510	68510	66850	68020	73480	77870	76780	76780
Sclareol oxide	37090000	34800000	35810000	35560000	34720000	34910000	27110000	25490000	24250000	23840000	26850000	24560000	38720000	37600000	36550000	34400000	34560000	36290000	32300000	31830000	31830000
5,6,8-Trihydroxy-2-methylbenzo[g]chromen-4-one	95020	101500	101000	111000	110500	110000	124700	117500	125200	122700	126000	105900	106800	109300	106500	106600	88050	109800	113100	110800	113100
4-Hydroxymethylpyrazole	8234	6511	7973	8205	7492	7861	8248	7852	8556	7777	8226	7626	10790	10580	11480	10040	9633	10670	9245	9011	9008
Alpha-Ionone	136200	133800	137800	123300	111100	143500	86290	107100	87800	100600	120800	83990	131300	137700	114400	112400	119000	130400	123700	117100	123700
4-Amino-5-hydroxymethyl-2-methylpyrimidine	8966	8995	9890	9271	8740	8741	9401	9356	7966	7349	7684	7092	6235	4703	6375	5082	4948	5385	7287	7568	7433
Cycloart-23-ene-3beta,25-Diol	1041000	1126000	975100	1135000	1058000	1162000	1673000	1639000	1617000	1654000	1584000	1667000	5126000	4509000	5437000	5003000	5000000	5310000	2307000	2270000	2270000
Cytidine	31020	34020	34210	37490	33560	32890	51500	47520	47920	47610	47690	47330	82750	86150	83260	81550	80140	78410	47600	48100	48090
Triisopropanolamine	61390	69120	63410	71630	63180	60680	62000	61700	64240	62930	68730	69580	58240	62590	58080	55260	54850	57200	63910	63910	63190
2-Amino-2-methyl-1-propanol	105300	114500	104400	119000	104400	99970	140800	143000	140600	140200	164800	153300	101700	97910	102500	101400	95870	99960	122200	122200	120800
Geranylcitronellol	7847000	8652000	8642000	8230000	8816000	8685000	6259000	6521000	5875000	5806000	5845000	5897000	8961000	9102000	10630000	9706000	9310000	9476000	7867000	7868000	8207000
Cytosine	185400	192900	193200	206800	189900	185900	272400	267500	254300	254500	295700	288200	297100	292800	293200	284000	279900	287600	240700	244300	240700
Dihydrouracil	43070	44600	42690	44230	45240	41430	45570	42710	43420	42800	44800	47410	42930	42820	41980	45400	45230	41490	44630	45480	44670
Norvaline	772200	821300	787900	840900	786400	742800	1063000	1059000	1029000	1011000	1155000	1115000	748900	735700	739900	716000	698900	728900	891300	891300	876200
Desmethylmisonidazole	53810	56110	54050	60450	53960	51600	45440	46560	44260	44670	52800	48170	35110	35400	36450	35860	30560	33430	48030	47900	48030
Cyclo(his-pro)	808.7	0	1087	0	1216	0	3554	3807	3113	3106	4702	3214	54250	50260	53190	51470	44450	50200	12030	12650	13040
Deoxycytidine	17300	17210	17590	23600	16900	19790	25400	27060	27160	22630	24640	22060	20660	17120	20080	18650	19390	21340	22830	22860	22010
2-Hydroxypurine	427600	441700	444700	435100	444000	447300	480100	499100	510500	504100	489900	490700	770900	754300	763500	765300	812200	785200	577000	585900	588900
4-Hydroxybenzaldehyde	25000	23780	22270	27880	22230	22480	22040	22660	23300	22690	25310	22590	22520	24060	20050	22470	20990	21620	24400	24400	23950
2-Pyrrolidinone	93220	87220	88560	88660	91010	88890	87590	87050	92950	83980	89720	89730	79960	78630	75220	74870	77730	78030	87830	88780	88770
Acetolein	1478000	1347000	1320000	1205000	1385000	1336000	2123000	2086000	2001000	1995000	2032000	2224000	1328000	1295000	1323000	1392000	1348000	1394000	1665000	1652000	1652000
Ile Ala	109200	96010	104900	109400	100900	104900	119800	117600	122400	109100	114600	108400	53260	55060	53770	52570	58510	57100	98460	98470	98060
4-Methyl-5-Thiazoleethanol	26510	28090	28800	30390	29370	28220	21320	19470	18220	20160	20620	18820	29170	30140	30050	27080	30530	28280	25560	25430	25380
3-Hydroxy-4-aminopyridine sulfate	95900	98720	83970	92950	89840	92260	89910	92880	93810	90460	91530	92400	79900	80450	84440	84280	95200	88720	94940	93330	94940
1-Methyl-2-hydroadenosine	162400	163500	157400	169700	162100	174700	220600	221600	215400	201700	228300	206700	208300	199000	222400	196500	215100	208000	201200	201300	206700
1-Isopropyl citrate	37890	36140	38370	40450	37170	41930	46310	50140	47140	43330	52610	47530	41350	35610	44620	34280	37910	37600	44010	44010	45550
2-Phenyl-1,3-propanediol monocarbamate	30030	26780	31280	28840	26440	28180	35100	28440	36520	36190	34000	33760	16040	14320	15650	15500	14700	15680	27860	27860	28100
Prenalterol	32420	37660	39350	40170	38140	35010	0	0	0	0	0	0	452.2	0	556.1	691.2	0	0	12530	12520	12180
Metabolite B	69660	52400	82510	72000	60650	32350	290000	263100	190000	269200	292300	329600	1405000	1478000	1514000	1385000	1236000	1361000	457200	432900	454600
Diethanolamine	205800	197800	202400	197300	202200	196800	247000	232600	243300	236200	243000	255800	132900	123200	125700	122300	124400	123300	205100	210700	210700
Ile Val	369000	371000	388600	389800	381600	385800	466100	452300	441100	436200	443400	439500	262100	237100	243000	241800	247400	244500	385300	385700	398100
XI-Dihydro-2-methyl-3(2H)-thiophenone	27680	29360	24850	28300	28340	25370	8789	7453	7513	7504	6242	7501	5120	4430	5342	4316	5818	5615	14570	15420	15430
Fasoracetam	356000	356800	361000	383300	370100	352900	493000	516200	500600	485300	512400	485400	290600	285600	283800	282400	307200	287100	404700	415500	415600
Tuliposide A	19970	16900	17380	20070	19830	15420	22370	22780	29320	22390	20130	22960	35830	46280	37640	46800	45360	47150	26620	27150	26630
4-Aminobutyraldehyde	3663	3477	3059	3457	3239	3337	3524	3488	3875	3541	3751	3481	3784	4253	3749	4335	4079	3969	3797	3730	3730
5-HPETE	187700	189600	197700	177400	178700	180800	158100	162800	149500	140500	133600	160300	98460	86960	126200	112800	97210	94950	158800	154700	159000
Alpha-Muricholic Acid	44360	28440	30900	25460	46620	31780	178000	177300	162100	150300	164300	192100	423600	429400	437900	428800	438500	412600	196100	193700	194600
Cortisone acetate	72250	81130	82560	93040	95960	65880	215700	249900	269000	245000	236000	223800	347600	362600	391700	339800	423200	393700	201500	205100	205100
Dehydrovomifoliol	4718	7535	6561	7138	6251	6216	13540	12760	13660	13260	12790	11750	33780	39330	37630	33320	40080	36750	17970	17970	18560
Deoxyadenosine	1119000	1032000	1074000	1140000	1084000	1100000	1442000	1423000	1434000	1304000	1374000	1316000	1110000	1137000	1118000	1105000	1099000	1134000	1250000	1238000	1232000
Enalaprilat	41560	37210	37510	34360	38340	38950	40460	42940	46570	44050	40860	39000	8795	4227	6624	8291	12430	8903	28160	33100	28190
Ginsenoside Rg1	200900	159800	201100	182600	189100	186800	979100	978700	948300	853100	874500	750800	1610000	1805000	1743000	1734000	1749000	1703000	1151000	1174000	1151000
Hexenal	371300	387600	394300	404700	400000	396800	386200	395000	399400	377900	380100	399400	371700	353400	362400	357400	368400	357100	378400	378400	384000
Indole	1090000	1095000	1148000	1114000	1101000	1097000	1109000	1096000	1099000	1102000	1030000	1077000	988800	928000	915200	956700	985600	951200	1026000	1027000	1033000
Indole-3-Carboxaldehyde	1206000	1148000	1212000	1175000	1247000	1220000	1187000	1140000	1113000	1185000	1167000	1231000	1091000	1009000	1053000	1073000	1086000	1127000	1191000	1191000	1203000
Lactose	933400	913400	906400	911200	867200	887800	971000	955700	980400	934400	917800	840500	885400	876800	879400	872900	851100	860100	879400	872000	872000
Lithocholic acid	7447	7448	4745	6303	13560	4189	79350	74950	84990	81760	95400	71230	303900	306700	309100	319000	320400	289700	122900	123800	123800
Methyl Jasmonate	4942	9734	7797	4190	14080	8407	6761	8859	8750	7059	8531	9416	37320	30350	37140	28270	30350	39270	18160	18150	19030
N-Acetyl-D-galactosamine	15700	16190	16310	17210	16340	15330	15230	17230	18480	16520	16660	17130	26060	23870	25030	24760	23200	29270	19680	19680	20110
N-Epsilon-Acetyl-L-Lysine	20990	22720	18320	26000	22580	19200	32630	30370	26850	30630	35800	29590	23480	23680	22630	21410	22850	23280	23340	23340	22890
P-Coumaric Acid	909700	902800	872300	853200	878500	908300	1015000	1009000	961500	946800	957600	990300	552500	530600	555700	521600	532800	533400	834900	834900	840700
Styrene	573500	526900	550400	547800	553300	559500	585100	591100	579100	585500	565200	575200	709000	675100	697500	703000	700200	711000	615900	621000	621000
Trans-Cinnamic acid	2398000	2423000	2439000	2548000	2474000	2526000	2871000	2876000	2958000	2953000	2859000	2921000	2557000	2486000	2527000	2536000	2718000	2501000	2674000	2702000	2702000
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	mz_rt
Clausarinol	415.2108_6.2955
3-Hydroxyibuprofen	223.1325_3.1324
2,2-Dimethyl-5-hydroxy-1-pyrrolidinyloxy	114.0915_3.1452
Thr Phe	267.1334_3.1623
2-Phenylethanol glucuronide	316.1385_3.1701
Val Ile	231.17_3.2952
Epsilon-Caprolactam	114.0915_3.3506
4-Hydroxyquinoline	146.0599_3.4151
Phenylacetylglycine	194.0809_3.4277
Histidylglutamine	266.1225_3.4799
Gamma-Glu-leu	261.144_3.4999
Ile Ile	245.1856_3.5405
Cerulenin	265.1542_3.671
Clavulanate	164.034_3.7429
Leucylleucine	245.1856_3.8527
3-Amino-1,4-dimethyl-5H-pyrido[4,3-b]indole	212.1179_3.8988
Momorcharaside B	637.4291_3.9619
DL-p-Chlorophenylalanine methyl ester hydrochloride	214.0626_4.0282
Ile Phe	279.1694_4.3097
Carotol	245.1855_4.4141
Parasorbic acid	225.1117_4.4428
Beta-Thujaplicin	147.0803_4.5676
Phe Ile	279.1693_4.5911
Momordicoside C	765.4767_4.7662
Mexiletine	212.1641_4.811
Vomifoliol	207.1376_4.9138
DL-4-Hydroxyphenyllactic Acid	165.0544_4.9216
Xenognosin A	289.1428_4.9295
Crotetamide	259.2012_4.9841
DG(8:0/a-17:0/0:0)	493.3879_5.3529
Ruscogenin	395.2937_5.3803
13(S)-Hydroperoxylinolenic acid	333.201_5.4417
(3beta,5alpha,6beta,9alpha,22E,24R)-23-Methylergosta-7,22-diene-3,5,6,9-tetrol	493.3878_5.5661
1-Pentanol	218.2111_5.6659
N-(1-Hydroxypropan-2-yl)icosa-5,8,11,14-tetraenamide	403.3351_5.7884
Fasciculic Acid B	619.4191_5.7961
Germacrene D	246.2212_5.8542
Fasciculol C	491.372_5.867
Ginsenoside Re	969.5376_5.9052
Dalfopristin	708.3703_5.9285
Acetylisoniazid	359.1482_5.9363
6-deoxoteasterone	457.3669_5.9565
Dihydrotachysterol	421.3458_5.9643
Jacarandic acid	471.3463_5.9761
6-Dehydrotestosterone glucuronide	507.2005_5.9838
Linalyl propionate	243.1951_6.0148
15-Deoxyprostaglandin J2	675.4062_6.0301
1-Methyl-1,3-cyclohexadiene	189.1635_6.2095
Dihydroconiferyl alcohol	365.1935_6.0454
LysoPA(a-21:0/0:0)	513.3543_6.061
Maniladiol	407.3667_6.2329
Milbemycin beta2	576.386_6.061
Cnidilide	212.1642_6.0688
5-Megastigmen-7-yne-3,9-diol 3-glucoside	335.1835_6.0765
Gibberellin A19	363.178_6.0765
Schizandrin	455.2034_6.186
Doxazosin	493.2211_6.1
2(5H)-Furanone	85.0289_6.1156
22-Angeloylbarringtogenol C	605.4401_6.1234
Rimantadine	180.1745_6.1468
N,N-Dimethyldodecylamine-N-oxide	230.2475_6.1468
16-Hydroxyhexadecanoic acid	290.2685_6.1468
Soyasapogenol B 24-O-b-D-glucoside	603.4245_6.1703
4alpha-Methylzymosterol	421.3458_6.1781
Pinolidoxin	361.1618_6.186
Carvone	151.1116_6.1938
Sanchinoside B1	661.4274_6.1938
Benzeneacetonitrile	118.0653_6.2251
(Z)-4-Hydroxy-6-dodecenoic acid lactone	161.1323_6.2329
Alpha-Irone	207.1741_6.2329
Tanacetol A	277.1793_6.2329
12S-HHT	313.2368_6.2564
Ecklonialactone A	291.1949_6.272
Melledonal A	415.1764_6.272
Dihydrojasmonic acid	177.1272_6.2955
Brassidic acid	356.3517_6.2955
Soyasapogenol B	423.3614_5.9207
4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol	475.3776_6.3346
Gliocladic Acid	277.1406_5.8189
2,5-Heptadien-1-ol	95.0859_6.3425
Hexadeca-7,10,13-trienoic acid	215.1791_6.3659
Delta-CEHC	251.1273_5.7747
Soyasapogenol C	441.3724_6.405
Risbitin	187.1479_6.4364
5-(6-hydroxy-6-methyloctyl)furan-2(5H)-one	209.1533_4.7363
Gibberellin A8-catabolite	327.1223_6.4442
Proazulene	289.1429_4.7052
Spirolide E	708.4884_6.4599
Eremopetasidione	237.1481_4.7052
9-Hydroxylinoleic acid	261.2209_6.5146
17-Hydroxylinolenic acid	277.2158_6.5146
Manoalide	449.2869_6.5146
Ursolic acid	439.3562_4.1443
PA(TXB2/20:3(8Z,11Z,14Z))	777.4749_6.5303
Sterol	271.2053_6.5537
KAPA	188.1279_4.6222
9-Tetradecenoic acid	191.1792_6.5927
5,6-Epoxy-8,11,14-eicosatrienoic acid	343.2223_6.5927
Isopentyl beta-D-glucoside	283.1749_6.6005
Isoketocamphoric acid	217.1067_4.5676
N'-nitrosonornicotine	195.1225_6.6319
8-Amino-7-oxononanoic acid	188.1279_6.6397
Caprylic acid	109.1015_6.6473
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide	287.1273_4.4839
Cyclooctyne	217.1948_6.663
Eicosapentaenoic acid	643.4173_6.6708
9,10-Epoxystearic acid	316.2843_6.6863
Oleic acid	324.2893_6.7253
Deoxycholylarginine	531.3861_6.7331
D-(+)-dihydrocarvone	170.1538_6.7717
Homodihydrojasmone	198.185_6.7717
Xyloketal	439.3563_4.0206
(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one	225.1482_3.8312
Andrographolide	373.1981_6.8646
Isolubimin	495.3441_6.8646
Alpha-Terpineol propanoate	228.1955_6.8724
(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one	226.2163_6.8877
Prostaglandin A2	357.2031_6.8877
(Z)-Farnesol	240.232_6.8956
5(S)-Hydroperoxyeicosatetraenoic acid	359.2188_6.8956
Daucol	515.354_6.9112
Alpha-Cyperol	203.1792_6.9268
LysoSM(d18:1)	483.3803_6.9268
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate	507.3647_6.9499
Actein	721.3554_6.9499
PA(20:3(8Z,11Z,14Z)/15:0)	717.5049_6.9809
5-KETE	659.426_7.0582
Typhasterol	493.328_7.066
Cyclohexane	102.128_7.1508
Butylisopropylamine	116.1435_7.2047
Octylamine	130.159_7.2047
Piperidine	118.1228_7.2668
P-CHLOROPHENYLALANINE	200.047_3.2099
PS(22:2(13Z,16Z)/15:0)	865.5628_7.5073
3-Iodoprop-2-yn-1-yl Butylcarbamate	245.9801_7.6479
5'-Deoxy-5-fluorouridine	124.0393_7.9751
Olpadronic acid	286.0242_7.9751
Palitantin, (+)-	255.1586_5.9207
Cidofovir	262.0578_7.7257
Arkofix	211.0924_7.7101
Fagomine	192.0615_7.7101
3-Ketosphingosine	280.2627_7.6791
12-Hydroxy-8,10-octadecadienoic acid	319.2245_6.585
Cucurbic acid	245.1744_7.4296
7-Acetylintermedine	359.2182_7.1586
N-Docosahexaenoyl Asparagine	475.3177_7.143
DG(8:0/20:4(5Z,8Z,11Z,14Z)-OH(17)/0:0)	565.3491_7.0892
Shikimic acid	157.0494_0.6442
All-trans-13,14-dihydroretinol	271.2416_6.9809
Tebupirimfos	341.1081_6.9656
Kioukasin A	503.1067_6.9499
4-Hydroxyretinoic acid	339.1925_6.9344
4-Vinylcyclohexene	217.1948_6.9344
Manoyl oxide	308.2942_6.9268
(Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one	147.1167_6.9268
Nuatigenin	463.3382_6.919
5-Hydroxy-3,3',4',7,8-pentamethoxyflavone	427.0753_0.6676
N-Stearoyl Valine	406.3286_6.8956
4,5-Dihydrovomifoliol	244.1905_6.8877
Cis-Quinceoxepane	198.1851_6.8877
P-Cymene	135.1168_6.8877
1,10-Epoxygermacrone	491.3127_6.8801
N-Undecanoylglycine	266.1723_6.8801
Solutol HS 15	408.3079_6.8724
Glabric acid	509.3232_6.8646
Chenodeoxycholylserine	497.3597_6.8646
MG(i-24:0/0:0/0:0)	481.3647_6.8646
2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate	413.3231_6.8646
DG(i-14:0/PGJ2/0:0)	657.4108_6.8569
Dihydroceramide C2	344.3154_6.8493
13,16-Docosadienoic acid	354.3361_6.8336
(Z)-9-Cycloheptadecen-1-one	268.2631_6.818
Curdione	536.3705_6.8028
Dihydroceramide	330.2998_6.7795
4-(1,1,3,3-Tetramethylbutyl)-phenol	224.2006_6.7717
C2 PHYTOCERAMIDE	360.3103_6.7639
(S)-(-)-Perillyl alcohol	135.1167_6.7561
Neoliquiritin 2''-apioside	589.1279_0.7069
D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose	527.1577_0.7069
PS(18:1(9Z)/15:0)	765.532_6.7253
Pubesenolide	481.2922_6.7253
DG(16:1(9Z)/14:1(9Z)/0:0)	575.4121_6.7174
Dodecanol	228.2319_6.6941
Gonal	278.2475_6.6863
Soyasapogenol F	441.3722_6.6785
Ginsenoside C-K	645.4329_6.663
1,25-Dihydroxy-19-norvitamin D3	369.3147_6.663
Alpha-curcumene	203.1792_6.663
Tridihexethyl	336.3105_6.6552
4-Ethyl-7,11-dimethyldodeca-trans-2-trans-6-1-o-trien-1-al	252.232_6.6397
Tetraethylene Glycol Monododecyl Ether	380.3365_6.6319
Pentaethylene glycol	239.1486_6.6319
2-Amino-3-cyclohexylpropanoic acid	172.133_6.6319
25(R)-Hydroxyprotopanaxadiol	461.3983_6.6005
Alpha-Terpineol acetate	214.1799_6.6005
Mogrol	499.3754_6.5927
Cholylsarcosine	497.3602_6.5927
Cetyl recinoleate	540.5345_6.585
Myristoleic acid	475.3777_6.585
Ascorbyl stearate	443.2975_6.585
6-Deoxocastasterone	473.3621_6.5694
1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperidine-3-carboxamide	371.2272_6.5694
Annonacin	635.4322_6.5615
Oleamide	282.2787_6.8877
(13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid	317.21_6.5303
9,12,13-TriHOME	295.2264_6.5146
Ginsenoside Rg3	807.4849_6.5068
(2S,3S)-3-Decyl-2-Hydroxy-2-(3-Methoxy-3-oxopropyl)butanedioic Acid	399.1797_6.5068
Cafestol	349.2348_6.5068
Resolvin E1	315.195_6.5068
FAHFA(16:0/10-O-18:0)	556.5293_6.499
Pyroglutamic Acid	130.0499_0.8402
N,n-Bis(2-hydroxyethyl)dodecanamide	288.2529_6.4677
2-Keto-6-acetamidocaproate	170.081_0.8402
PG(i-12:0/20:4(5Z,8Z,11Z,14Z)-OH(18R))	713.4437_6.452
Epothilone D	509.3084_6.452
Capsidiol	219.1741_6.452
(20R)-Ginsenoside Rh2	587.43_6.4442
Betulin	407.3667_6.4442
4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone	145.1011_6.4442
1,2,3,4-Tetrahydronaphthalene	133.1011_6.4442
Dehydrocurdione	217.1584_6.4364
Protopanaxatriol	459.3829_6.4207
Camelliagenin C	455.3512_6.3581
Ursodeoxycholic acid	375.2889_6.405
Hypoxanthine	137.0457_0.8402
(5xi,9xi,13xi,18xi,19beta)-3-Oxolup-20(29)-en-28-oic Acid	437.3408_6.3659
Uracil	113.0348_0.8402
2-(Octadecyloxy)ethanol	359.2876_6.3659
Kanzonol O	415.1767_6.3581
2-Hydroxyadenine	152.0566_0.8323
Zearalanone	321.1692_6.3503
Phenylacetic acid	119.0493_6.3503
Behenic acid	358.3674_6.3425
Alpha-Bisabolol oxide B	256.2267_6.3425
NILOTICIN	457.367_6.3346
20-Carboxy-leukotriene B4	331.1896_6.3346
Cinnamaldehyde	133.0647_6.3033
Daunosamine	130.0863_0.8323
4-Hydroxynonenal	121.1013_6.2955
M-Xylene	107.0858_6.2955
Estradiol-17alpha 3-D-glucuronoside	431.2059_6.2877
Rubschisandrin	401.1937_6.272
Guanosine	284.0985_1.9136
9(S)-HODE	279.2315_6.3503
Ginsenoside Rh3	587.4298_6.2408
4-oxo-Retinoic acid	332.2209_6.2408
Notoginsenoside K	969.5375_6.2329
D6-Ambrettolide	217.1948_6.2329
(3E,5E)-1,3,5-octatriene	109.1014_6.2329
(2alpha,3beta)-20(29)-Lupene-2,3,28-triol	459.3827_6.2173
Jasmolone	163.1115_6.2173
Polyoxyethylene 40 monostearate	346.3311_6.2095
(+/-)7-epi Jasmonic Acid	211.1326_6.2016
12-oxo-PDA	310.2357_6.1938
Diethyltoluamide	192.138_6.1938
Cinncassiol C2	347.184_6.186
(S)-Mandelic acid O-beta-D-Glucopyranoside	337.0887_2.7044
2-n-Propyl-4-oxopentanoic acid	339.1797_6.186
15-keto-PGE1	353.2295_6.1781
2,4,4-Trimethylcyclopentanone	144.1382_6.1625
2-trans-6-cis-Dodecadienal	198.185_6.1468
Glycyrrhetinic acid	435.3251_6.139
Coniferyl alcohol	383.1483_6.1312
Cyperolone	473.3619_6.1234
Glucomannan	649.2175_6.1156
Ginsenoside Rg5	767.4924_6.2329
Furfural	97.0288_6.1156
3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid	389.268_6.1078
4-O,6-O-Benzylidene-alpha-D-glucopyranose	286.1281_2.7637
Coumarin	179.0701_6.1
Ligustroside	557.2191_6.0843
4-[[4-[(1-propylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]pyridine	389.193_6.0765
Indoleacrylic acid	188.0703_3.1565
2-Pentyl-3-phenyl-2-propenal	443.232_6.061
Alisol A	455.3513_6.0454
Myristic acid	246.2424_6.038
Desogestrel	643.4488_6.0225
Momordicoside D	765.4766_6.0148
12(S)-HETrE	345.2376_5.9761
Citreoviridinol A1	403.1741_5.9565
Quinquenoside F1	801.4976_5.9363
N,N-Dimethylsphingosine	372.2851_5.9363
3,4-Dimethyl-5-pentyl-2-furanpropanoic acid	221.1533_5.9363
Polyethylene, oxidized	245.1379_3.5072
Secalciferol	381.3145_5.9285
Ibuprofen	239.1638_5.9285
Isokobusone	205.1584_5.9285
Oleanolic aldehyde	405.3509_5.9207
Cis-Dihydrocarvone	135.1167_5.9207
Lactitol	309.1176_5.913
Pentamethylchromanol	253.1794_5.8901
Lappaol C	577.2029_5.867
Barringtogenol C	473.3617_5.867
Traumatic acid	251.1251_3.7173
Traumatin	213.1482_5.8542
Coniferaldehyde	357.1325_5.8421
Betulinic acid	439.3562_3.8567
Butyrylcarnitine	232.1539_5.7884
Notoginsenoside R9	677.4215_5.7825
(R)-3-Hydroxy-5-phenylpentanoic acid	159.0803_5.7825
1-Naphthol	177.0908_5.7747
Ethyl 3-hydroxydodecanoate	262.2372_5.7255
Cinnamyl acetate	177.0908_5.6293
Alpha-Elemolic acid	439.3559_5.5607
Tetracosahexaenoic acid, n-3	339.2675_5.5426
Carteolol	293.1854_5.4085
Dopamine	118.0653_5.367
Epoxyeremopetasinorol	225.1481_5.2833
Ornidazole	261.0746_5.1895
Etiracetam	153.1021_5.1302
Cyclo(L-Phe-L-Pro)	245.128_4.9841
Cuminaldehyde	149.096_4.9579
Matricin	307.1531_4.9295
Glycylleucine	153.1021_4.9216
Fluocinolone	377.1564_4.815
Majoroside F1	985.5312_4.7584
Decyl alcohol	355.2988_4.7584
ANETHOLE	149.096_4.7442
NX2 Toxin	325.1639_4.7052
Carbamothioic acid, diethyl-	116.053_5.2729
Momorcharaside A	839.4744_4.6897
Ginsenoside Rh7	619.4193_4.6897
Putrescine	215.1639_4.6587
Orcinol	125.0597_4.6066
4-Piperidinone, 1-hydroxy-2,2,6,6-tetramethyl-	172.133_4.6066
Epinepetalactone	167.1065_4.599
Isoleucylproline	211.1437_4.5911
2-Butyne-1,4-diol	173.0807_4.5676
Eugenol	165.0908_4.4839
5,6,7,8-tetrahydro-2-Naphthoic Acid	177.0908_4.436
2-Hexenoylcarnitine	290.1956_4.4291
Leucylproline	211.1437_4.4209
Ile Leu	245.1856_4.0523
2-Hydroxypent-3-enenitrile	139.0865_4.0356
Bafilomycin A1(Baf-A1)	655.44_3.9695
2-Phenylacetamide	136.0756_3.9092
Eremopetasinorol	209.1533_5.1302
(+)-Dehydrovomifoliol	223.1325_3.8642
Tetracosahexaenoic acid	339.2677_5.7747
Vanilloylglycine	208.06_3.7056
Swainsonine	174.1122_3.671
Trans-p-Menthane-1,7,8-triol 8-glucoside	395.167_3.5562
CHEBI:69439	197.1281_3.5483
3,4-dihydroxyphenylacetic Acid	169.0492_3.5212
(20E)-Ginsenoside F4	749.4819_5.9052
3alpha-Hydroxyoreadone	275.1248_5.7884
Phe Val	265.1542_3.3506
Dibutylamine	130.159_3.2487
Chlorobenzene	154.0416_3.2099
Psoralen	219.0648_3.1755
1-Methyl-2-Pyrrolidinone	117.1024_3.1565
8-Hydroxyquinoline	146.0599_3.1452
3-ethylphenyl Sulfate	167.0159_3.0677
Val Leu	231.1699_3.0558
3-Methyl-3H-imidazo[4,5-f]quinolin-2-Amine	216.1227_2.9621
1-Carboxycyclohexaneacetic Acid	204.1227_2.9138
Histidylleucine	251.1498_2.8804
Glycyl-leucine	189.1231_2.8759
O-Toluidine	108.081_2.8681
Ala-Leu	203.1387_2.8534
Imidazolone A	360.1897_2.8378
Phe Gly	223.1073_2.795
S-(2-Carboxyethyl)-L-cysteine	158.0268_2.7872
P-Benzosemiquinone	221.0805_2.7637
Thymidine	243.0971_2.7559
Lotaustralin	244.1176_2.7044
N-Methyl-2-pyrrolidinone	100.0761_2.5529
3-Methylsuberic acid	153.0909_2.4423
2-(3,7,11-Trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid	381.1879_6.038
Val Val	217.1543_2.1238
Trimethoprim	313.1252_5.7825
Porphobilinogen	271.0646_1.9136
Dihydrozeatin	254.1608_1.9136
9H-Purine-9-ol	137.0457_1.9136
Epigoitrin	259.0557_1.9057
L-Tryptophan	268.1036_1.9057
Guanine	152.0566_1.9057
L-Glutamine	129.0659_1.9057
Norleucine	132.1019_1.8039
Vanillylamine	136.0756_1.6549
5-Hydroxy-2-imino-1-methylimidazolidin-4-one	112.0508_1.0775
4-Mercapto-ethyl-pyridine	81.5212_0.9728
Isocolumbin	341.1378_6.1
Adenosine	268.1036_0.8402
Cysteinylhydroxyproline	276.1007_0.8402
5'-Deoxyadenosine	252.1087_0.8402
Ile Ser	219.1336_0.8402
Epsilon-(Carboxymethyl)lysine	187.1075_0.8402
N2-Acetyl-L-ornithine	175.1075_0.8402
Pyridoxal	168.0654_0.8402
Xanthine	153.0406_0.8402
Niacinamide	123.0554_0.8402
4-Guanidinobutanoic Acid	146.0923_0.8323
Adenine	136.0617_0.8323
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine	113.0541_0.8323
Dimethyl Sulfoxide	79.0218_0.8323
Pyrroline	70.0657_0.8323
5'-Phosphoribosyl-N-formylglycinamide	279.0383_0.8245
Gluconolactone	220.0813_0.8166
L-Asparagine	174.0872_0.8166
Murrayenol	453.3356_6.1234
Biuret	104.0458_0.7853
Beta-D-ribosylnicotinate	256.0811_0.7774
5-Hydroxyoct-2-enedioylcarnitine	349.1991_6.1781
Norrubrofusarin 6-beta-gentiobioside	596.1699_0.7226
Walleminone	235.1689_6.1938
Trigonelline	138.0549_0.7147
Galactopinitol A	379.1204_0.6755
Aminocaproic acid	132.1019_0.6755
Dehydrophytosphingosine	316.2841_6.2486
Sinapic Acid	242.1019_0.6598
Cnp-maltotrioside	624.1285_0.652
Sucrose	365.1049_0.6676
Betaine	118.0864_0.652
L-Serine	106.0502_0.6442
3,5,5-Trimethyl-1,2-cyclohexanedione	119.0856_6.2955
N-Methyl-1-deoxynojirimycin	210.1333_0.6285
(R)-Apiumetin	245.0805_6.3033
Pseudouridine	283.0333_0.6051
L-Threonine	120.0657_0.6051
9(S)-HPODE	335.2191_6.3815
3-Oxo-12,18-ursadien-28-oic acid	453.3358_6.4207
Beta-Cortol	351.2515_6.4286
PA(a-15:0/PGF1alpha)	757.4694_6.4442
2-hydroxy-3-methyl-2-Cyclopenten-1-one	113.0599_0.4509
5-Methyl-2-furaldehyde	111.0443_0.4038
(S,S)-Butane-2,3-diol	73.0654_0.4038
Trans-2-Hexenal	99.0808_0.3157
1,2,5-Trihydroxypyrrole-3-sulfonic acid	159.969_0.1849
MJDBISSP00000009	171.1174_2.5069
MJDBISSP00000001	200.047_3.2099
MJDBISSP00000002	403.3602_6.2955
MG(0:0/18:1(12Z)-O(9S,10R)/0:0)	353.2677_6.5068
(3S,3'S,5R,5'R,6R)-3,6-Epoxy-5,6-dihydro-3',5,8'-trihydroxy-beta,kappa-caroten-6'-one	639.4071_6.5537
Alisol B	495.3441_6.585
Oxymetholone	315.2314_6.7096
Arctiol	254.2475_6.7331
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol	439.3565_6.8258
Palmitic amide	256.2631_6.8569
Ganodermic acid TQ	493.3287_6.8956
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone	212.2006_6.9112
4-Octylphenol	189.1635_6.9268
(+/-)-(Z)-2-(5-Tetradecenyl)cyclobutanone	265.2522_6.8877
2-Acetoxy-4-Pentadecylbenzoic Acid	413.2654_7.0429
Octadecanamide	284.2943_7.066
2-(Diisopropylamino)ethanol	128.1434_7.1508
Isophorone	139.1116_7.4296
Stachyose	684.2546_0.7774
Longicamphenylone	189.1636_6.663
Icofungipen	142.0862_0.8323
Dmap-ethyl-paf	595.3806_6.5615
Polidocanol	605.4225_6.5537
Sophoradiol	425.3774_6.499
5-Hydroxycapsanthin-5,6-epoxide	625.3914_6.4755
Farnesyl acetone	263.2366_6.4755
Ginsenoside Rk1	749.4821_6.452
Hovenine A	487.3264_6.452
5alpha-Androst-1-en-3-one	255.2103_6.452
Hebevinoside IV	605.4413_6.4442
Germacrone	201.1635_6.4364
Marrubiin	333.2046_6.4207
7a-Hydroxyandrost-4-ene-3,17-dione	285.1845_6.4207
Schisantherin B	515.2269_6.3972
Tsugaric acid A 21-glucosyl ester	661.4276_6.3894
11-Oxohexadecanoic acid	293.2106_6.3503
Dillanol	309.0753_6.3346
Psilostachyin	281.1379_6.3033
Myotoxin A	548.2848_6.2955
Chavicol	135.0804_6.2955
Trans-EKODE-(E)-Ib	311.221_6.2642
Isocyperol	441.3722_6.2329
P-Tolualdehyde	121.0649_6.2173
12-Ketodeoxycholic acid	355.2626_6.1938
Lauryldiethanolamine	274.2736_6.1312
Kievitone	357.1327_6.1234
2-Hydroxyacetophenone	137.0596_6.1156
1,25-Dihydroxy-16-ene-23-yne-vitamin D3	411.2887_6.0843
Cajanol	317.1015_6.0688
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one	215.1791_5.9285
Etaspirene	189.1635_5.9285
Vinylcyclohexene	217.1948_5.9207
Pantothenic Acid	220.1176_2.8245
Mycorradicin	249.1117_5.7499
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate	433.3305_5.6913
(3E,5Z)-3,5-Octadien-1-ol	109.1014_4.6587
3,5-Dihydroxy-6,7-megastigmadien-9-one	207.1376_4.6897
Soyasapogenol E	439.3563_4.7584
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid	211.0964_4.129
(7-methoxy-1-benzofuran-2-yl)-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methanone	377.1565_4.4839
N-Palmitoyl Cysteine	237.1481_4.8454
2-Cyclopentene-1,4-dione	97.0288_0.6676
Helinorbisabone	251.1273_5.6229
3-O-(beta-D-Glucopyranosyl)-soyasapogenol B	603.4246_5.9285
Ifosfamide	261.0302_0.4976
2-Aminobutan-1-ol	72.0814_0.2531
6,9,12,15,18,21-Tetracosahexaenoic acid	339.2678_6.139
N-Acetyl-D-mannosamine	186.0758_0.3079
Maltol	127.039_0.4038
1,25-Dihydroxyvitamin D3-26,23-lactone	462.3206_6.0532
Euscaphic acid	511.339_6.2408
Oleanolic Acid	439.3566_6.4442
7alpha,17beta-Dihydroxyandrost-4-en-3-one	337.2347_6.4442
L-Alanine	90.0554_0.5973
Cyclopentanol	104.1073_0.6051
Schisandrin B	401.1955_6.5303
N-Methyl-D-Aspartic Acid	148.0603_0.6207
Spirotaccagenin	464.3365_5.9838
Alpha,gamma-Onoceradienedione	439.3566_6.6785
L-Carnitine	162.1123_0.652
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine	281.0701_0.652
Methylguanidine	74.0719_0.6598
Ethyl hydrogen fumarate	127.039_0.6676
13,16,19-Docosatrienoic acid	376.3182_6.6941
9,19-Cyclolanost-25-ene-3,24-diol	425.3779_6.6552
Trans-4-Aminocyclohexanecarboxylic acid	144.1018_0.7069
Sclareol oxide	280.2631_6.7717
5,6,8-Trihydroxy-2-methylbenzo[g]chromen-4-one	272.0648_0.7069
4-Hydroxymethylpyrazole	116.0819_0.7147
Alpha-Ionone	175.148_6.7639
4-Amino-5-hydroxymethyl-2-methylpyrimidine	140.0818_0.7931
Cycloart-23-ene-3beta,25-Diol	425.3772_6.9268
Cytidine	244.0924_0.8166
Triisopropanolamine	192.1592_0.8245
2-Amino-2-methyl-1-propanol	72.0814_0.8323
Geranylcitronellol	310.3099_7.066
Cytosine	112.0508_0.8323
Dihydrouracil	115.0504_0.8323
Norvaline	118.0864_0.8323
Desmethylmisonidazole	188.0663_0.8402
Cyclo(his-pro)	235.1186_0.8402
Deoxycytidine	228.0973_1.0903
2-Hydroxypurine	137.0457_1.194
4-Hydroxybenzaldehyde	123.0441_1.6608
2-Pyrrolidinone	86.0605_1.7837
Acetolein	463.3022_6.6083
Ile Ala	203.1388_1.9136
4-Methyl-5-Thiazoleethanol	144.0476_2.1656
3-Hydroxy-4-aminopyridine sulfate	154.9901_2.6574
1-Methyl-2-hydroadenosine	266.1237_2.7103
1-Isopropyl citrate	252.1087_2.7715
2-Phenyl-1,3-propanediol monocarbamate	237.123_2.795
Prenalterol	208.1329_2.8029
Metabolite B	655.3804_6.4128
Diethanolamine	233.1492_2.8759
Ile Val	231.1699_2.8882
XI-Dihydro-2-methyl-3(2H)-thiophenone	134.0633_2.9429
Fasoracetam	229.1543_3.011
Tuliposide A	296.1348_3.0558
4-Aminobutyraldehyde	70.0657_0.6912
5-HPETE	354.2647_6.7561
Alpha-Muricholic Acid	391.2836_6.061
Cortisone acetate	805.4226_6.0225
Dehydrovomifoliol	223.1325_3.7056
Deoxyadenosine	252.1087_1.9136
Enalaprilat	313.154_4.7505
Ginsenoside Rg1	823.4798_5.9363
Hexenal	116.1072_7.1278
Indole	118.0653_3.2099
Indole-3-Carboxaldehyde	146.0599_5.3593
Lactose	325.1124_0.6676
Lithocholic acid	341.2834_5.944
Methyl Jasmonate	225.1482_5.9565
N-Acetyl-D-galactosamine	222.0969_0.699
N-Epsilon-Acetyl-L-Lysine	189.1231_0.8402
P-Coumaric Acid	147.0439_6.3425
Styrene	105.0701_6.2173
Trans-Cinnamic acid	166.0861_2.5671
METABOLITES_END
#END