#METABOLOMICS WORKBENCH XingYu_Ji_20240603_001732 DATATRACK_ID:4892 STUDY_ID:ST003307 ANALYSIS_ID:AN005419 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                      	NEGATIVE
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_neg	CK_2_neg	CK_3_neg	CK_4_neg	CK_5_neg	CK_6_neg	T3_1_neg	T3_2_neg	T3_3_neg	T3_4_neg	T3_5_neg	T3_6_neg	T7_1_neg	T7_2_neg	T7_3_neg	T7_4_neg	T7_5_neg	T7_6_neg	QC1_neg	QC2_neg	QC3_neg
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
Sesamose	304800	263100	284900	291400	311600	305800	424100	415000	476700	499200	432200	426300	1003000	1027000	1032000	1020000	994300	1090000	466600	475600	466500
Verbascose	240200	295600	187700	226900	221400	275000	406800	351400	458000	447300	458500	456200	878100	912800	1024000	886800	977100	890600	410300	434700	434500
Raffinose	825200	892800	923000	829200	875000	853500	1332000	1296000	1405000	1394000	1367000	1355000	2484000	2556000	2494000	2417000	2553000	2556000	1317000	1317000	1300000
1-Kestose	341600	379100	343100	349400	330900	347300	455600	427100	478000	452300	484700	464300	557300	568200	565400	550400	558700	535600	432600	432700	407200
L-Phenylalanine	17970	18390	19630	18270	20460	20600	22200	23770	26860	24500	22370	22400	23150	22070	22670	20460	24090	23730	22820	22830	23540
4-Oxoproline	1056000	1071000	1075000	1095000	1052000	1045000	1372000	1395000	1418000	1382000	1398000	1384000	976300	995100	1011000	1012000	1015000	1005000	1192000	1188000	1188000
Valylisoleucine	52680	50340	52310	51820	49420	52580	61080	58340	58910	61170	59100	58830	29460	29360	33240	31830	30820	31620	52390	52390	51360
Isoleucyl-Aspartate	2658	2765	2940	1897	2510	2243	5662	6479	6799	6397	6078	5902	43520	41900	40710	39660	38130	41150	13670	13200	13200
Valylleucine	100900	98740	97060	103400	102500	94460	120700	120000	124900	123200	122000	120900	64460	67940	68100	67970	67550	71520	102300	101800	101800
Ensulizole	478000	455800	457100	462700	458200	452300	247200	254100	257600	250600	244800	240100	1001000	1020000	999800	1018000	1006000	989300	531600	530700	530700
Ketoleucine	178400	182200	182100	179700	179100	178200	231600	227600	235300	229100	241300	242300	191100	196300	187400	197100	204900	203900	210900	210900	212500
Deoxyloganic acid	21430	15140	14230	15040	18180	16520	15680	19370	20940	20160	19760	16310	92380	88910	100900	96340	104900	99850	38180	38180	37810
4-Methylbenzoic Acid	7209	6185	6777	6510	6610	6271	11800	12610	12860	14310	13680	13440	17440	18450	18760	18530	18570	18640	11560	11740	11590
Dehydrocostus Lactone	31220	30090	34230	33560	31820	33810	32110	32370	33010	30640	32060	33100	23690	22860	22090	24020	25240	23450	31940	31940	32400
Phenylpyruvic Acid	33400	32240	30080	28980	29670	29860	28270	31550	28500	29690	30860	27570	13720	13820	13200	12960	13960	11290	26790	26790	26490
Ethyl (S)-3-hydroxybutyrate glucoside	34680	35630	37560	33690	31070	29950	30700	27820	30780	29130	30080	32070	22380	20110	20140	20120	23740	24880	29380	28380	29380
Indole-3-Carboxylic Acid	29550	28700	29870	31040	29160	30380	39950	35520	37030	38270	36980	36210	22570	21500	24060	21570	23760	25020	30700	30710	30930
2-Cyclohexen-1-one	11300	14030	13210	12040	11610	10970	40830	39750	41470	44470	45410	43570	128400	123600	128200	125200	123400	128100	55100	55100	55310
4-Methoxycinnamic Acid	24410	23720	24940	23810	23920	25440	23000	26360	25760	23100	23740	23730	13680	11370	12850	14580	10820	14340	21110	21400	21330
N-(2-Hydroxy-3-methylbutanoyl)leucine	154800	165900	161600	163500	154000	151500	186300	185500	189300	186800	190900	190400	45540	42050	45420	44670	45810	45860	145100	145500	145100
Dehydroandrographolide succinate	129200	125400	140200	132500	124900	131500	39920	32450	30010	35250	44920	30430	0	0	1432	1182	2823	3338	60670	57530	58110
Abscisic Acid	13090	15260	15100	14950	13340	14620	21970	19790	23200	22570	22840	20950	71180	71450	69160	68870	68590	70600	32350	32350	31980
Monensin A	95010	73920	91460	77000	84270	71020	465900	442100	482900	445700	466200	441000	927400	925900	932300	936600	982300	931700	457900	457900	448000
Cyclopentanecarboxylic acid	61880	66550	60720	65770	64550	62610	55710	55860	55000	54650	60390	59790	68260	71330	71700	71300	72520	69900	65230	66730	66810
PI(16:0/16:1(9Z))	241700	294100	291600	307900	316300	305100	1387000	1341000	1410000	1350000	1350000	1396000	1837000	1843000	1737000	1851000	1822000	1793000	1067000	1067000	1072000
12R-hydroxy-5Z,8Z,12Z-eicosatrienoic acid	24600	26870	23470	29210	26920	24030	19260	22150	21390	21020	25160	21620	19670	18800	17090	17730	14350	16370	22460	23020	22460
Notoginsenoside T1	115500	118900	136400	138400	128700	133100	857800	725800	746700	753900	769600	746400	1139000	1197000	1097000	1179000	1160000	1176000	646500	639200	643100
Hexadecyl ferulate	74400	78660	85160	74590	70640	81850	96490	89720	94150	90660	92980	98510	43210	44420	45660	45060	47380	41950	74270	70830	70810
Elatoside G	15910	18790	19500	15940	18470	21650	71950	49410	59680	64540	60180	57180	301700	317900	297800	334000	329000	326800	94820	94810	88840
Mukurozidiol	750500	760700	775300	736200	732700	757100	716700	704700	693400	700900	703500	711300	59640	62100	59930	61070	61060	60550	559400	554600	554700
2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin	218700	233900	234900	225600	226700	228700	280900	260900	252100	265800	259200	279600	32550	34870	25640	24040	37570	29730	167600	163400	163400
(R+)-3-(4-hydroxyphenyl)lactate	136500	138900	143800	141800	145800	145400	46790	45620	43760	43720	45970	44240	8200	6689	9040	6991	7454	7144	66570	67800	67790
Xi-3-Methyl-3-cyclohexen-1-ol	60770	59560	56370	63380	63500	60390	66760	63020	63810	67640	71960	63070	76010	79880	78260	80650	81480	77920	65320	64430	65300
Benzyl butyl phthalate	139600	138800	150200	131400	132400	140600	52820	52840	54120	53960	57640	55680	1673	2841	2376	1942	712.8	1308	67280	66290	66280
Aflatoxin B2	270800	266700	276500	273800	285100	266200	279600	270400	286500	282400	283000	275800	115800	112100	116600	124300	118500	122800	230000	224600	230100
20-Carboxyleukotriene B4	1180000	1168000	1198000	1205000	1175000	1162000	1801000	1743000	1790000	1776000	1812000	1817000	416700	429100	420500	417700	443800	420800	1177000	1176000	1175000
Diethyl Phthalate	74060	79330	76010	78680	78930	76790	110400	102300	101700	107600	107300	106400	90960	99360	92000	94460	93990	95800	95110	95110	94850
[6]-Gingerdione	394800	374800	389300	387100	392200	398500	324400	318100	334100	313700	321500	325500	231500	234800	243600	232700	233600	244200	317700	317100	316100
Isoprenyl alcohol	9765	8403	7890	11180	10270	10170	13860	14460	16530	12660	13180	13850	28700	29380	29050	31370	28440	30270	18680	18780	18680
3-hydroxypentadecanoic acid	351600	369500	366600	360900	356700	371300	654300	635400	658300	652600	648200	648000	438500	438600	439700	452200	437400	435000	496800	496900	490200
Corchorifatty acid F	2425000	2355000	2415000	2374000	2370000	2362000	2440000	2420000	2467000	2453000	2444000	2486000	2570000	2602000	2609000	2624000	2607000	2618000	2450000	2433000	2433000
Ginsenoside Rh1	29680	24170	24020	28700	22470	23590	188600	202600	197200	187300	178800	171200	471200	568100	499900	516500	498100	531000	220700	220100	220000
Alpha-Bisabolol oxide A	303800	300000	315400	303900	297100	305200	260200	258200	264100	263400	272100	260900	295800	304400	297600	297000	307800	301100	291400	291600	289400
Ginsenoside Rh8	1555000	1527000	1597000	1515000	1459000	1577000	3442000	3301000	3369000	3322000	3408000	3356000	3526000	3518000	3503000	3497000	3532000	3686000	2653000	2653000	2632000
Calanolide A	109900	110100	115500	107500	108700	113500	80100	91320	90310	92240	91300	97260	11270	8707	6032	8560	5433	11060	65730	63610	63630
11-Hydroxyandrosterone	1029000	1010000	1041000	1008000	1010000	980000	1852000	1834000	1818000	1863000	1833000	1840000	661800	649800	674300	659900	659400	652300	1179000	1179000	1167000
Zingerone	51960	47340	53490	46830	50340	52920	44500	54230	48430	44660	46700	43770	37860	40570	41830	41980	38030	45230	46790	47600	47590
Ethyl pentyl ketone	12350	11380	12290	12620	10170	13620	12550	14690	15270	15220	12970	14610	26340	24170	26000	25780	25270	25040	16640	17160	16650
Prostaglandin D1	584900	553700	583000	577300	556800	551300	558700	547000	570300	544100	580900	536800	563800	573600	589100	596100	573200	592500	569600	569600	566100
P-Menthane-3,8-diol	599000	613600	596600	593500	577200	557000	406600	401400	393300	409100	402600	410500	169300	177500	173800	160600	182100	158400	413000	403400	411000
Ecdysone	498000	487800	517800	473500	482700	473100	639500	620500	601000	589100	594700	622500	139600	134600	128600	127600	138300	129100	459100	454200	454200
3-Hexenal	63580	60840	64060	62760	66200	65170	70530	69980	70590	69950	70270	70280	94940	89410	87110	92240	94100	90040	72770	75730	72770
2,3-dinor Prostaglandin E1	870100	882500	911200	888200	884600	884100	846700	797900	827500	838000	830000	805500	851900	869200	880700	861700	879400	877200	930500	926500	926500
Nigakihemiacetal B	125300	115100	131300	132700	125100	124100	90260	89890	96900	91130	114700	83640	63380	63860	62930	67320	71160	68370	105300	97580	105300
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-	103900	95730	124800	110100	111800	102300	150200	159800	142700	144900	157700	149900	112800	119900	132400	114500	135200	129900	137600	137800	137600
Spinasaponin A	219600	206900	203600	185000	171500	226200	813600	785400	854900	908900	874100	877300	2136000	2155000	2168000	1996000	2140000	2222000	909300	902700	909300
28-Norbrassinolide	192600	189300	203400	205800	191400	185600	219200	235100	207100	225000	232100	234700	140600	163500	164600	155400	153500	143500	194500	190800	190700
(3S,6E)-Nerolidol	237300	227200	237600	233100	227400	228000	156700	163100	156500	166000	159700	154800	232400	229700	231600	233800	222200	225700	204500	204400	200600
3-trans-p-Coumaroylrotundic acid	170000	176200	153100	152900	160400	162400	275900	253500	245300	269900	259400	242600	14540	9357	22690	25420	15840	23640	160100	156900	156700
AVOCADENE ACETATE	292200	277400	290100	279300	285700	275500	325400	317800	317500	338500	317900	319600	224300	229500	247200	218600	232100	220700	276400	285500	276400
PE(PGJ2/18:1(9Z))	24530	10130	28900	19480	27750	39640	109200	127500	123800	101500	118100	97740	329600	362000	369600	342600	334400	320700	127500	124400	124400
Melilotoside B	185200	200800	195600	187100	188500	176100	288600	231500	299200	315200	271200	285300	418500	443000	502900	451400	442700	458900	292500	302500	288100
Ethyl glucuronide	212500	214600	230400	220100	197600	221000	287800	275500	278200	303900	313500	277300	461100	461400	420700	421900	448600	443500	280300	281900	281900
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid	3880000	3884000	3695000	3821000	3699000	3741000	5350000	5267000	5024000	5513000	4935000	5174000	2290000	2137000	2203000	2412000	2361000	2114000	3826000	3790000	3790000
Diethylpropion	237100	229600	231000	237100	240100	235500	212300	219000	228900	225700	228300	209600	257100	245000	260600	244600	248400	252600	232800	233500	233500
Docosanedioic acid	89710	84260	90540	92770	78220	86940	42710	40090	39010	36500	49040	42400	44130	39080	36530	42940	45440	35400	53000	54830	53000
18-Dehydroursolic acid 3-arabinoside	630300	614900	648000	608700	610500	565900	423600	412500	365400	438800	368300	390300	55950	38760	47570	40540	23380	53010	390900	373300	391200
Sugeonol	224400	202000	200800	208500	212700	206500	146000	142100	123500	171900	132700	145600	132400	125200	125100	136700	142600	144300	178500	171100	171200
Echinocystic acid	639300	666800	656400	628700	621500	605200	421900	386600	372500	427900	390800	394300	352700	317500	307900	356000	332600	321400	465900	460400	462700
Carmofur	170600	163300	153500	157200	154700	139000	195800	184400	176300	200200	194300	201500	24600	19960	32660	21680	23720	20220	136200	125600	136200
24-Oxo-1alpha,23,25-trihydroxyvitamin D3	188300	196800	188600	178300	187300	190900	174500	160700	152300	167700	161500	167000	43240	40430	50090	34300	39180	56740	153600	149700	149700
Algestone	5936	16420	12840	2337	7071	7958	150500	131600	134400	152200	132000	137800	14600	18560	16820	21440	21770	19220	75610	73730	73690
Tetradecanal	100100	106400	90240	89760	89740	98150	115900	115100	110700	118300	128700	104400	109300	110600	105500	111900	110200	103700	106800	109600	106800
1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)-	124900	128700	133200	131500	124000	129000	72580	75500	86720	85140	67810	69860	28880	26250	24370	24560	22080	24200	91750	90070	90050
Pentadecanal	308900	310600	312700	307700	299700	309100	291000	276600	292400	294700	295000	297000	362600	354500	368600	371900	357900	388400	304800	297200	304800
Carbenoxolone	344500	306100	302300	332800	316700	308800	165000	181500	166900	205800	183700	163400	313500	333800	319000	335000	306600	333400	279000	278600	279300
(2'E,4'Z,7'Z,8E)-Colnelenic acid	1712	1033	3534	978.8	3682	2280	10800	10100	6753	11020	9583	3842	56400	49750	46600	42820	51180	50240	16040	15190	15280
(R)-2-Hydroxystearic Acid	130700	119600	115600	121500	104600	109300	72950	78040	73180	80390	83820	74780	85890	87530	82960	87700	78170	89700	98190	94690	97860
Gamma-Tocotrienol	65520	60800	70810	51990	56430	64670	91050	91820	78450	89750	112400	110900	207600	187100	199600	185100	184900	222200	109600	106100	106200
Dipropyl-5-CT	1061000	964800	1044000	1015000	1001000	1007000	1131000	1120000	1108000	1137000	1191000	1174000	368100	325500	346300	350700	356300	340900	895500	885800	885700
Doxercalciferol	85160	106200	121200	102000	104500	109500	78250	79640	76430	94770	91330	83660	137300	151300	144900	169200	149700	137600	107000	94770	107100
18-HEPE	1546000	1548000	1531000	1518000	1479000	1549000	1723000	1580000	1587000	1654000	1700000	1608000	987600	944000	990200	1035000	1002000	985500	1403000	1404000	1361000
Pomiferin	8852	4207	2437	7602	0	4961	141900	127300	124800	138000	130700	122600	0	2294	2122	6108	0	2457	57290	58440	57310
Linoleic acid	110500	113700	109800	106400	100300	108300	543700	508200	540200	615400	556800	568300	227500	243700	229700	273400	239800	244800	417300	417300	426700
27-Hydroxyisomangiferolic acid	435800	431800	458900	450100	410300	390400	290300	267400	252900	282100	270800	287500	386800	426000	423400	434700	409700	433400	345300	336900	336900
Trehalose	1860000	1943000	2046000	1873000	1939000	1948000	2489000	2584000	2601000	2534000	2717000	2541000	2816000	2724000	2691000	2686000	2680000	2714000	2319000	2308000	2307000
3beta-Hydroxy-5,7-androstadien-17-one	42920	41170	46800	39360	39750	27350	99540	120700	87830	98430	117200	105700	23.58	2.647	0	0	7.873	0	41030	42080	44230
Dodecyl Hydrogen Sulfate	489900	505300	507300	543900	533900	511300	384000	366400	367900	332900	368200	388200	390600	399100	443500	398500	401500	429600	468800	463700	456500
Uridine	21570	27360	25550	20190	22180	24370	40550	42640	43600	35020	42520	43230	84680	79660	93790	84900	88160	85780	44030	45040	44030
4-(undecan-5-yl)benzene-1-Sulfonic Acid	847000	869700	818400	849300	861800	818800	941200	923800	911800	890500	917600	855000	885500	881900	952300	956900	880400	1003000	973200	952600	952800
4-Decan-4-Ylbenzenesulfonic Acid	884900	835000	758100	795000	816800	830000	878800	903000	960100	947400	900700	876100	962900	921900	952200	1002000	994700	980900	966200	968900	968900
2-Dodecoxyethyl Hydrogen Sulfate	162400	141000	144700	149400	154700	150900	108700	114200	111600	121100	107800	104500	167200	163900	167600	183300	172700	163000	160100	160100	161500
Bufotalin	144800	138600	134400	146400	135800	140800	107100	134300	113900	108800	104100	120000	115000	127600	128500	108300	108900	120400	95160	92280	92390
Rehmannic acid	263000	270700	269100	268000	256700	270900	150300	169200	140200	149600	174500	141100	29780	14210	32940	35910	34290	25680	141000	141200	138000
Furohyperforin	260700	277600	269800	256300	267600	278400	182700	192400	180000	205400	204800	178800	244100	243500	271700	242400	275200	249100	205800	202000	201200
Leptomycin B	111400	108400	114300	88360	99770	93630	72320	75980	62940	71340	79300	69400	126500	147600	129200	147200	122100	134200	94340	86600	86590
1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione	2808000	3064000	2500000	2600000	2560000	2482000	2346000	2358000	2102000	1843000	1845000	1748000	2734000	2977000	2599000	2299000	2146000	2126000	210600	188700	189500
Falcarindiol	405000	370300	381200	382000	359200	417900	235300	247100	228000	224400	223900	217300	73240	52260	42590	59920	70330	59990	257500	255400	257500
Arenobufagin	7034	2600	2754	2210	0	2681	119800	115200	126100	168700	119800	114800	5285	0	2298	3036	0	0	55480	55410	58740
PA(20:4(5Z,8Z,11Z,13E)+=O(15)/20:2(11Z,14Z))	455200	427800	490400	436400	447900	436200	315900	271000	266600	316500	315100	301600	122900	120800	139100	144500	124800	139000	293600	297300	297300
NORETHINDRONE ACETATE	11230000	11470000	11700000	11380000	11120000	11120000	11090000	9694000	9513000	9541000	9800000	9526000	11300000	10960000	11090000	10950000	10970000	11340000	1651000	1634000	1634000
Palmitaldehyde	118200	105700	114200	121400	106800	109500	118000	119700	113500	117600	126400	119500	126700	122900	138600	140000	135600	134700	120700	117100	120800
Soyasapogenol A	931200	835100	902300	890600	821100	875800	501900	455400	482300	484200	476100	460800	844500	888800	870400	943600	866800	888600	720200	692000	691900
Medicagenic acid	399600	382700	391800	376700	376100	375800	318500	321100	295300	323000	334600	307400	169300	155000	161400	177000	167000	147900	309300	304700	304700
6-beta-hydrocortisol	218400	204900	184200	185000	186400	183300	123100	126800	119000	122300	131800	121300	46910	37090	52180	48640	51310	44860	135000	129700	130600
4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol	259200	261500	268600	249100	245800	287400	276200	245900	284900	277300	308400	259600	290600	310300	303800	303800	333000	324300	276600	268900	269000
Mahanimbinol	142300	105000	110400	115300	104100	99900	153600	142100	180300	160100	151200	164300	59470	75680	65030	58490	68380	53770	90370	90350	96870
Scyphostatin	379200	386700	380100	360500	373000	377900	526600	490100	468100	552700	510100	477900	1185000	1138000	1199000	1258000	1226000	1210000	602900	588700	588800
Boldenone	533000	514900	544200	508700	492900	540200	567800	586900	532900	548900	532300	535300	123300	92090	96960	108400	106600	135900	428700	420300	420400
Lauroyl peroxide	78700	85370	83060	67460	75150	73480	30190	37160	31330	40180	32410	24280	36640	29140	34340	36110	42140	29310	48200	49070	48160
Arginyllysine	2487000	2336000	2355000	2371000	2307000	2435000	2836000	2749000	2756000	2760000	2756000	2781000	723200	651400	696500	676500	733600	657600	2124000	2112000	2125000
3-Indolebutyric acid	0	0	0	0	5633	0	0	0	0	0	0	2341	342500	315600	348500	355200	351000	357000	54490	53690	53700
Frangulanine	32150	61250	30430	31270	33310	39120	60280	56390	54590	36380	60880	61960	200800	220000	212300	220900	184600	215300	88930	86700	86660
Leupeptin	225500	212600	220200	200800	212200	204000	276300	263500	250300	268100	283200	259900	267100	264600	288600	287100	276900	287400	239600	238100	238100
PA(PGE1/P-16:0)	394400	419500	381600	384000	413800	426400	274600	247800	227000	267700	234900	249900	255800	297000	286100	295500	278200	283200	320500	312900	314200
3'-thiacytidine	250600	246300	252300	245300	267800	253700	248000	258500	257700	252700	259100	261800	228200	238000	239300	233600	242700	239400	253300	252700	252700
11H-14,15-EETA	306700	328000	306200	311800	308800	317800	1029000	1012000	1026000	1041000	1038000	1031000	192100	190100	197400	206200	179500	192400	559000	555000	559000
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al	51490	40700	38080	31530	32510	40480	309300	306600	327400	314100	312700	308200	15800	20040	21760	26890	14820	11120	138900	136700	138400
3-Hydroxysintaxanthin	65220	44890	71120	53110	44050	45680	731100	656600	726800	677500	616200	645300	69350	83560	115300	99310	113600	117700	362100	382600	382500
Jervine	77770	88810	80940	80440	85670	91110	90360	89990	96580	110200	104600	103800	81550	74100	62920	69940	67300	76090	93380	88070	93280
Pyrrhoxanthinol	7546	0	7860	0	10440	0	11310	35170	22630	11240	24510	25910	222300	210700	204700	213200	218600	203700	53360	53370	55450
19-Oxotestosterone	838500	875800	891200	837600	861300	884900	1013000	960300	953200	939200	927600	973500	116100	96760	102500	102000	98950	94830	667800	690000	667800
Perfluorooctanoic acid	336600	333300	333300	298000	316600	342800	280900	274700	273700	282300	298800	269200	236600	234400	236900	239300	239800	227700	286400	286500	290400
1,2-Anhydridoniveusin	664500	645700	653300	647700	660700	617100	294100	296700	285900	297700	294500	287700	745100	734700	751400	764500	763400	726500	518200	513000	514500
11(R)-HEDE	56750	50100	40500	50270	51380	48040	38950	37170	37770	43290	31400	45170	79980	70300	70650	68150	73450	57450	50710	48490	50710
(9Z,12R)-12-Hydroxyoctadec-9-enoic acid	1532000	1517000	1514000	1539000	1498000	1528000	1776000	1752000	1716000	1853000	1758000	1724000	2121000	1930000	2012000	2087000	2111000	1995000	1709000	1709000	1716000
Arabinofuranosylguanine	155700	148300	163100	153000	153400	154200	226600	222900	243700	225800	229900	223900	205700	195000	195700	207700	213500	208000	200600	198100	198700
Arbaprostil	37040	44470	30860	32350	39750	35860	67690	66460	57060	67380	60880	63330	182600	193300	192000	200600	187800	188400	87520	86230	86230
N-OCTANOYL-L-HOMOSERINE LACTONE	577600	576500	554200	530400	536800	515900	686700	654300	652300	687400	632400	671200	264700	288000	298800	298600	278100	256900	532500	532800	515700
PG(20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)/20:3(5Z,8Z,11Z))	6785	0	3029	0	2920	3475	191000	205300	225700	185600	187800	186100	1387000	1307000	1376000	1211000	1254000	1250000	390300	398200	389300
Notoginsenoside J	3109	6615	6738	14930	3470	3272	248600	256400	282600	253100	241300	228900	1597000	1571000	1591000	1707000	1631000	1723000	504400	495700	504500
Tetrahydrocortisone	222500	218700	216300	210400	235300	215500	217200	222700	242200	229700	225500	226200	405100	404100	417500	425900	418100	389300	271500	264000	264100
PGP(18:0/16:1(9Z))	66180	100300	111500	102400	109600	123000	310600	313500	295300	324700	284900	320100	1207000	1327000	1342000	1212000	1228000	1233000	468500	473400	468500
Prostaglandin D1 Alcohol	104000	100100	99080	96800	95470	101900	100900	97480	87190	105300	93200	115000	131400	124900	123700	140400	127400	130800	107300	105500	105200
Strophanthidin	34200	31520	34280	40320	36460	48790	180400	179900	169700	170900	169300	181600	48810	46680	42950	47510	42390	33960	93900	93910	90730
Geosmin	59100	60960	63610	60400	57730	55280	158100	161100	164600	166400	164000	174100	422700	411900	416400	418000	426500	420500	190100	190100	191400
(3S)-3-hydroxycyclocitral	546700	529000	543400	542700	540500	526200	586200	572600	571800	601600	570900	578200	680600	660800	705700	676700	676700	670000	529100	525000	525000
5,10-Pentadecadien-1-ol	320700	313600	309400	323500	309400	313100	310600	309400	318700	319400	306900	316500	465700	453400	461400	451600	457700	446100	355900	355900	352800
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione	577100	535600	554100	559700	537700	537700	796800	776200	760200	832000	809700	798800	273700	271200	278900	272500	273300	258700	589800	576500	576400
Cannabigerolate	53860	50730	64470	57080	45750	45830	186300	187600	207500	190500	191900	194400	482900	504700	501400	502800	511200	497300	216800	213700	216800
5-Hydroxyindoleacetate	42990	43300	43940	41070	41980	41640	34800	38350	38620	39710	40530	41770	53800	56070	56530	55500	57010	56110	41960	41970	42510
2-Methoxyestrone	345000	362900	375900	383700	352400	343500	398300	425900	412000	424400	393500	424100	84690	75650	78920	81760	74800	84720	309500	314000	314000
12-Hydroxydodecanoic acid	1062000	1068000	1080000	1095000	1010000	1025000	723900	726000	701000	764700	762000	731700	742600	740200	762500	747200	735600	715000	859900	848500	848500
Majonoside R1	9277	3866	6406	5729	10420	3648	457600	466200	509500	475800	446700	428100	3225000	3235000	3307000	3401000	3139000	3226000	967400	967400	948900
12,13-DHOME	159800	156000	169400	148400	149200	166400	120700	124500	121500	124100	106500	102800	126100	115400	118900	134100	128300	105700	142800	142900	140500
Floionolic acid	2131000	2077000	2135000	2139000	2085000	2061000	2658000	2653000	2696000	2759000	2747000	2737000	2986000	2930000	3036000	2957000	2996000	3012000	2583000	2570000	2570000
Dodecylbenzenesulfonic Acid	9121000	8518000	8470000	8373000	8212000	8204000	8126000	8378000	8229000	8378000	8519000	8368000	8648000	8710000	8824000	8547000	8549000	8947000	1874000	1858000	1868000
Pulegone	25710	29480	28570	26140	25840	30040	35470	36750	38520	36480	32150	41150	75810	76610	81770	86960	83320	80110	42580	43870	43880
Mono(glucosyluronic acid)bilirubin	277300	304800	299000	295200	283400	297300	28060	37060	28580	37070	34650	52670	368200	353700	392500	358400	388800	400700	219400	215100	219400
Narirutin	551600	515800	551100	558800	544900	541200	97230	98290	81130	94520	98980	88480	486200	457000	470800	492300	488000	517300	352300	345700	352300
(S)-10,16-Dihydroxyhexadecanoic acid	738100	725400	746500	737800	722800	735800	723700	729200	716500	741900	721000	717100	2458000	2425000	2483000	2462000	2469000	2473000	1210000	1210000	1199000
Hexylresorcinol	891000	867600	884600	913100	907300	838400	950700	910200	939500	936300	958100	940400	611400	622500	635200	609100	632200	613200	813900	814000	786000
Testosterone	998000	972600	979300	989200	973700	958400	2500000	2431000	2406000	2543000	2457000	2486000	536500	537500	507200	535800	538200	562600	1425000	1417000	1417000
Neocnidilide	182300	180600	180500	187200	182500	182000	182500	179000	177000	174600	171300	177000	173700	173100	181300	172300	168200	177700	176900	176900	178500
Vinaginsenoside R13	4768	8719	3349	3872	0	0	205200	190200	214300	190900	186000	198500	1401000	1444000	1378000	1430000	1409000	1400000	388500	390000	391300
Suberic Acid	89580	90190	92830	87060	81310	96430	84390	75480	74050	74010	75190	76630	58840	52700	49450	53150	50880	67010	83410	82260	82250
(1R,2S,3S,4R)-p-Menthane-2,3-diol	227900	227100	231000	217400	211000	222400	138200	148500	138700	130200	134400	134300	52870	35480	51200	44660	46620	44930	142100	141300	141200
Nandrolone	189800	197200	212500	212700	196200	212000	323700	313000	327600	333600	305400	306200	60300	51900	57270	56620	54720	57780	204100	204100	201600
Hippuryl-histidyl-leucine	96480	100500	107700	84040	85310	86330	131200	119200	135300	109500	112000	126100	12280	10840	10780	13660	13150	12290	79780	79790	78750
Cis-12-Oxophytodienoic acid	75100	77720	79510	73980	78960	72260	140000	147500	143200	145100	149700	142500	24890	26920	25310	27080	26680	26820	86380	83950	86400
(10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one	205500	214300	220300	219400	219100	219000	197500	184300	190500	201200	195900	186300	145400	154500	153400	143000	151500	154800	188700	186000	192300
2beta-Hydroxytestosterone	1364000	1345000	1366000	1350000	1346000	1336000	2819000	2768000	2776000	2838000	2836000	2806000	681100	685400	688400	674400	687200	688100	1656000	1656000	1639000
9-Oxo-nonanoic acid	161500	168300	164800	162700	165500	167800	169400	169100	173600	172500	169500	171500	206900	201200	207500	208000	202800	207400	175200	177200	177200
Ginsenoside F1	1929000	1927000	1984000	1893000	1795000	1899000	6875000	6717000	6914000	6427000	6935000	6923000	15130000	15730000	15360000	15470000	15370000	16020000	7572000	7551000	7498000
Dynorphin A 1-8	2954	0	3664	0	4286	3384	140300	125900	158100	154200	170800	135500	1050000	1028000	1177000	1180000	1118000	1129000	306000	299700	299500
1,4-Cyclohexanedicarboxylic acid	142800	142100	139500	142500	137900	169000	149000	144200	145500	139100	141000	138500	132600	134900	138000	133500	137400	165300	144000	146800	144000
Triamcinolone acetonide 21-palmitate	4026	0	0	4984	2069	2718	69160	75440	69650	78120	73700	80410	465700	437900	451900	449800	466700	436200	139100	136200	136000
18R-hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid	287400	302700	318300	309200	292500	306100	298000	299200	306300	295700	309500	311000	172600	180600	173300	178200	174000	181500	267100	267100	266200
Tragopogonsaponin A	6679	0	0	4420	591.7	0	14930	25660	40470	25310	41580	26410	309300	342100	324900	320800	317900	331500	88770	92040	89910
Thromboxane B2	371100	383900	403200	387000	371500	384900	373600	363700	377900	370800	381700	377300	348800	359100	363900	351400	366700	353700	373300	371200	371200
9,10,13-TriHOME	7017000	6996000	7099000	6937000	6967000	6970000	7273000	7170000	7147000	7227000	7258000	7239000	7086000	7026000	7042000	7248000	7168000	7219000	7193000	7095000	7094000
Bolandiol	253700	252200	260600	245200	247200	247800	233500	224500	234100	230600	241500	242200	39080	36780	35910	34930	35330	35730	178100	176200	176200
Artemorin	50050	49570	49620	46170	50370	49360	38660	39480	36720	39510	38620	36920	22010	21290	22710	20530	21940	23140	36600	37220	38820
Rishitin	933500	938300	948200	903300	892700	881500	1021000	938400	975600	977400	991900	986100	501700	540300	522000	523200	554800	536700	816800	810600	810600
Vinaginsenoside R12	10450	2332	7586	6435	3117	4274	79410	100600	90330	101600	98140	102000	487600	502700	524600	535900	493500	495700	170500	163000	163000
PS(20:5(5Z,8Z,11Z,14Z,16E)-OH(18)/18:0)	347700	302900	363500	343000	318300	335700	1120000	1015000	1093000	1046000	1137000	1122000	3462000	3480000	3587000	3602000	3544000	3688000	1384000	1367000	1366000
Notoginsenoside A	294700	303200	332700	307500	328800	311200	700900	615800	657900	638100	645500	734200	1452000	1521000	1430000	1432000	1480000	1585000	844800	825400	824000
2-Hydroxycineol	74050	67620	69900	66090	70210	72610	83220	80110	81810	78700	75320	78390	52080	52140	51540	47420	48500	54070	67020	67130	66930
Nigericin	20680	18270	24800	23800	15240	17640	62810	61450	55030	62400	62130	90790	410300	404100	397200	421700	444200	458300	149300	157400	149200
Cinncassiol D3	556800	569500	587800	577800	563500	574400	1000000	977700	981000	1000000	980900	993300	325500	348400	344900	336800	337600	351700	648700	645300	645300
Ginsenoside Rb1	687500	641500	673000	652000	646600	616200	1544000	1402000	1386000	1419000	1460000	1417000	3609000	3674000	3471000	3506000	3712000	3827000	1969000	1918000	1916000
Lexacalcitol	89580	78740	83030	81630	80060	87910	167800	145700	151900	163000	150800	144000	104900	80580	84710	90900	88550	103200	108600	106000	106100
Coniferyl Aldehyde	442500	437500	454600	455300	464900	451600	204200	204600	197800	211800	210600	210300	78780	72820	79680	72760	73170	74800	248500	248500	253700
Ginsenoside Ra2	66150	54260	64700	61920	68380	64890	335100	313000	311100	330000	330500	345000	562200	584100	521100	559900	623600	639800	327400	327700	313700
Majoroside F6	7761	8419	11170	7835	15240	31260	517300	467000	536000	504600	462900	490600	3500000	3572000	3442000	3248000	3653000	3266000	1062000	1062000	1059000
3-Hexen-1-ol	18930	23290	21920	22270	21920	18810	37480	41530	38540	40270	41300	38300	79250	83790	77770	78000	76670	82710	40770	40770	41530
2-Aminooxybenzoic acid	25140	25990	27000	27530	27230	26340	20050	20500	20530	21590	21790	22970	14620	17030	17170	15910	14930	15350	19540	19540	20140
PIP(18:0/18:1(9Z))	14400	15880	9910	0	12700	10670	286200	296400	291400	279000	308000	283500	1149000	1149000	1150000	1141000	1203000	1073000	409300	398500	409700
Ferulic Acid	28680	27550	30150	27310	26960	30100	11760	9970	10090	11640	11790	10440	7473	7253	5664	5665	6137	7372	14740	14730	15200
Mono-(2-ethyl-5-carboxypentyl) phthalate	47260	47910	51280	44010	47310	48180	17800	14030	14770	17680	16430	16810	3904	5131	3790	6104	3524	4456	24320	23510	24050
Ginsenoside M7cd	12960	24090	24300	20250	20160	26490	229900	259300	284100	252700	241700	236500	1385000	1375000	1410000	1368000	1457000	1381000	456300	454400	454400
PG(i-19:0/PGJ2)	19250	25000	21260	15830	36930	24470	110500	92660	92840	109900	124600	117300	407700	472800	442500	434700	454000	471400	171700	168500	171800
Mabioside D	16780	10850	11760	21470	15600	6978	433700	443600	464300	418800	432700	424800	1579000	1600000	1671000	1593000	1760000	1633000	573200	571600	571600
Sulindac	549700	569100	567600	573200	551000	573800	576600	555100	546300	563700	562500	564200	467200	515600	501700	461000	477300	483800	537600	527700	527800
Azelaic Acid	378500	378700	375600	371800	366800	401800	390000	378500	369200	353700	357600	356300	312500	313900	300300	298500	293000	344400	388600	388600	384600
5-Deoxykievitol	87300	84190	92280	86980	92300	85110	13590	15610	11800	13990	11830	10790	8510	7590	9163	6534	9146	7348	38230	39830	38220
Cibaric acid	789500	815800	848300	827100	831900	835800	758400	746200	738400	770500	789600	786000	313400	315600	311000	310700	332100	327100	664800	662700	664800
Sebacic Acid	116200	121200	125100	122400	126100	130600	129300	118400	124200	122100	114900	116700	106800	108500	103800	104800	104000	112300	121000	120200	120200
1-Methyladenosine	127800	127700	143800	149500	150900	140800	157100	138000	150900	149200	138100	143900	126200	127700	123600	130600	126900	131200	137700	137700	141400
L-2,3-Dihydrodipicolinate	54620	55500	59600	63760	58120	59700	57380	56620	55030	57730	57410	57660	50610	51960	50890	52410	48620	53650	57040	57060	58430
Notoginsenoside C	33370	40680	39380	46180	40680	42440	64050	50840	54650	54670	49180	62190	213000	222300	211100	205100	205100	190600	99550	96430	96430
2-(Trifluoromethoxy)anisole	544800	557000	556300	591000	573400	537100	599600	590200	597000	617900	614900	650700	358200	342600	364100	371900	391600	376800	563400	564700	581500
Neocnidolide	14800	14920	15610	15000	17310	14500	35110	33840	37650	36490	33640	34360	207500	204000	208900	207000	203800	204900	76100	75760	75950
2-Methoxy-5-nitrophenol	153000	155800	160900	159800	160900	157300	163400	162300	161300	164300	162400	160700	178400	173200	178400	182900	183300	178000	164100	165100	165100
Phenoxyacetic Acid	23730	23830	24610	22960	24220	23450	26990	26710	25900	28590	27020	26870	23230	23980	24430	23740	24230	23170	24490	24850	24850
Acebutolol	8808	11490	10120	9143	8156	8005	11210	10420	12950	12370	12350	10870	95180	87510	82930	87300	86940	86230	31610	30710	30480
12-Hydroxyjasmonic acid glucoside	38660	41060	38580	43550	35200	32460	57270	50410	60530	52860	57980	58840	196500	196000	195900	191000	201900	191300	87120	88590	87110
Cinncassiol A	0	768.4	866	880.5	0	874	4325	5931	3954	3571	5438	4954	86590	93500	81870	92040	90110	85460	23200	22560	23200
Acetyl-DL-Leucine	42690	44760	45310	44050	42480	44960	30770	28700	32740	31030	30670	27470	20290	23120	20930	21900	22200	23130	34020	34280	34030
6-Hydroxyhexanoic Acid	99120	102400	106800	106600	105800	103600	129300	129100	135100	126900	121600	124400	108200	103900	105500	108200	111400	105800	117000	119200	117100
(+/-)-Pelletierine	263400	265300	271700	263300	267300	266600	287000	285000	282600	288600	289600	275200	175600	177100	173800	177500	175600	171600	255000	256300	254000
Nonactinic Acid	15880	14600	16420	14850	15600	15300	22060	21390	24070	23030	23200	24990	53640	51950	52020	53820	52660	51620	27310	26430	27330
Leptin F	596200	596600	609900	595200	588300	580900	370500	340500	320000	336100	348500	328800	30700	37940	29530	36700	32200	33930	349400	349600	338700
N-Acetylleucine	27150	28130	27740	27710	26430	28780	23420	23380	22000	19790	24970	22060	15890	18380	17920	16800	15650	16720	23060	22540	23070
Phthalic Acid	193400	192600	186000	188200	185300	215500	202800	200100	190300	195700	191600	198200	194100	194500	185600	195200	186200	218400	202500	202500	201300
3,4-Dimethylbenzenesulfonic acid	425900	410900	419000	411900	418400	411000	66270	65940	63820	65750	65990	64910	113000	119500	120600	122200	121200	119700	215500	218100	215500
3,4-Methylenedioxybenzaldehyde	81060	84370	81580	82460	87130	81620	43020	42230	41330	42780	41130	42710	17600	18530	16340	20050	19200	19540	53370	52820	53370
5-(4-Methyl-5-Oxo-2H-Furan-3-Yl)Pentanoic Acid	30000	32750	31840	31860	32770	33320	15500	15040	15860	16200	14360	14350	16180	12280	13630	12570	14350	13170	20360	20860	20860
3-Hydroxybenzoic Acid	61030	67930	69880	61970	64270	66410	67040	68480	70610	68870	69280	65990	51410	51420	49870	52300	50430	51930	65260	65700	65260
PSOROMIC ACID	85150	83060	82780	82680	88110	83500	76420	80180	70840	70050	67920	75860	50900	44610	46890	49120	49790	50030	68370	68360	67100
P-Toluenesulfonic Acid	129400	123500	131400	127800	129000	121700	94520	101000	100600	99590	97860	98610	123400	119900	126200	123200	124700	120600	118000	118100	120700
Matairesinol	508000	506600	546400	562000	550000	515500	138900	120700	130800	132900	132000	135500	11590	12640	10580	9579	12880	12690	230200	240100	230300
Methyl 2-Hydroxyisobutyrate	43090	45360	45940	44490	47750	44940	53960	52890	54300	53620	57190	56040	35520	38920	37010	36590	40650	36500	48140	49080	48140
SM(d18:2(4E,14Z)/PGJ2)	386400	339300	398900	379900	357000	397400	747500	721400	669500	720400	735800	790600	2819000	2798000	2744000	2740000	2834000	2953000	1165000	1156000	1156000
Danielone	23440	20820	22940	22640	23700	22370	20100	16430	19060	20810	19690	17210	22600	20900	25040	24860	21290	23670	21200	21200	21330
Leucyl-Valine	61750	62660	62680	61050	63270	62180	74440	71710	78200	77130	74420	76620	41650	42350	44790	45000	40690	45090	65060	64720	64720
Threonylleucine	34240	28660	30880	32630	27270	34200	38600	40480	38660	38490	37540	40610	23920	20080	20210	21410	20250	18940	29590	29860	29860
2-Hydroxypentanoic Acid	41110	41220	36660	41580	39760	39690	46420	43250	43940	43160	43660	44280	34210	33160	35030	33340	34200	34890	39580	39580	40530
Xanthoplanine	551700	545900	562000	558700	553300	543200	105100	91070	96780	92470	84290	99310	68830	75170	71870	75380	72750	73730	245000	241200	241200
Acetylvalerenolic acid	288900	294700	302500	288700	306900	287200	748300	742700	722200	745500	753100	740800	211600	218900	210400	222800	223900	227100	430600	430600	424300
N-Acetyl-D-tryptophan	80400	77940	77860	82350	80070	75940	86960	83280	90880	89980	84750	91160	100900	100600	99590	98800	107700	99450	90370	90160	90370
2-Hydroxy-3-Methylbutyric Acid	95510	99150	99070	96140	97490	94520	113500	112400	118500	115700	114300	111400	55170	58970	59600	57540	60930	61390	97880	100500	100500
Licoricesaponin B2	789500	760100	801600	809500	751900	802500	2355000	2148000	2244000	2139000	2314000	2263000	3830000	3935000	3746000	3873000	3901000	4080000	2298000	2353000	2287000
Oxypurinol	91060	93820	96650	86100	93390	93520	88630	86630	92050	90840	85740	84990	129700	133900	134300	138400	148000	135600	116700	117400	116700
2,6-diamino-4-hydroxy-5-formamidopyrimidine	6646	5614	5664	4742	6374	6118	8940	8853	9833	9731	9118	8191	17930	18380	20110	17310	19440	20810	9529	8966	9534
FAPy-adenine	7972	8768	8214	7722	8728	8477	11780	14320	12740	12100	12270	13370	17600	18700	20250	20670	22430	21370	11290	11490	11450
Gibberellin A14	4218000	4187000	4255000	4237000	4158000	4191000	4677000	4692000	4590000	4855000	4738000	4766000	980600	954600	948800	959500	980900	973500	3327000	3319000	3311000
Maltotetraose	142800	150600	142300	128700	132200	134100	123800	139800	169900	136000	137000	130900	159200	165000	172200	185200	135700	150300	139700	145100	139600
DIDP	265400	258500	268000	277100	275300	304700	572400	575000	542200	543000	583200	578800	344400	325700	309100	303400	320500	313200	417500	412500	412500
Glyceryl 5-hydroxydecanoate	106900	104400	107900	109800	109600	116100	181300	185900	187500	185700	180200	187600	132900	132200	135700	136300	136000	141800	143200	143700	143700
Ezetimibe-glucuronide	12910000	13310000	13490000	12990000	13370000	13180000	13400000	13310000	13780000	13550000	13800000	13590000	11230000	11250000	11340000	10640000	11010000	11250000	12820000	12900000	12820000
5'-Methylthioadenosine	3659000	3680000	3611000	3504000	3675000	3802000	3459000	3296000	3549000	3350000	3618000	3490000	2898000	2839000	2966000	2809000	3010000	2986000	3366000	3409000	3410000
Peperinic acid	929700	954000	981500	980000	954600	943100	1261000	1220000	1254000	1259000	1227000	1249000	291100	276800	265800	285500	268800	284500	874800	872300	872300
Vinaginsenoside R17	534700	509600	517800	528200	542800	500100	1262000	1263000	1239000	1371000	1402000	1332000	4841000	4706000	4949000	4527000	4890000	4784000	1893000	1877000	1893000
20-Cooh ltb4	556400	546300	524900	539600	523300	519300	608500	606600	602100	630200	621900	632400	472100	454200	472200	447800	469000	442300	544000	536200	536100
Momordin B	1775000	1667000	1827000	1813000	1713000	1741000	3296000	3310000	3540000	3566000	3498000	3507000	12660000	12600000	12710000	12300000	12180000	11950000	4718000	4701000	4701000
Ginsenoside C	2114000	2043000	2190000	2172000	1983000	2200000	6555000	6070000	6416000	6085000	6504000	6815000	14900000	15110000	15050000	15310000	15250000	15810000	7226000	7227000	7122000
13(S)-HODE	2121000	2141000	2096000	2147000	2128000	2163000	2224000	2219000	2211000	2320000	2255000	2241000	3147000	2996000	3057000	3133000	3143000	2978000	2347000	2369000	2347000
15-HETE	355700	359600	340400	360100	363300	365800	335100	316600	330700	356100	328800	327300	311000	304200	311900	310400	326300	281100	324000	326200	324800
VIQUALINE	1580000	1435000	1370000	1389000	1464000	1395000	1678000	1536000	1514000	1632000	1576000	1548000	859800	677300	777400	678000	685000	632000	1078000	1062000	1060000
2,6-Dichloro-4-nitrophenol	390200	410800	403600	370900	377900	375400	425300	387500	390000	409500	385800	389800	425100	413500	467900	403300	432700	411800	390100	391400	401400
MJDBISSN00000009	82880	83750	88730	85010	90350	87750	86620	88200	94900	89750	91770	86450	69740	73060	71040	71680	71910	74720	87640	87950	88270
MJDBISSN00000003	9278000	9042000	9468000	9050000	8850000	9190000	8492000	8437000	8459000	8824000	8504000	8678000	7536000	7500000	7548000	7336000	7567000	7623000	8603000	8603000	8567000
MJDBISSN00000001	1313000	1276000	1363000	1264000	1388000	1365000	1303000	1380000	1360000	1343000	1393000	1361000	1223000	1245000	1257000	1234000	1277000	1304000	1378000	1377000	1381000
Ginsenoside Rd	10630000	10270000	10630000	10850000	10030000	10990000	28580000	28210000	29510000	28270000	28480000	28840000	66400000	66090000	65790000	63540000	66170000	67930000	33740000	33550000	33550000
Notoginsenoside T2	2208000	2091000	2119000	2112000	2062000	2056000	2728000	2601000	2502000	2561000	2523000	2610000	3033000	2943000	3019000	3168000	2924000	2998000	2347000	2355000	2346000
Ramifenazone	64820	48350	46660	68470	41260	49430	57760	75670	78240	64050	72550	85840	213100	225200	181700	208700	208400	231500	88090	86910	92090
(3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one	273500	239800	251900	244500	246300	250400	515300	488600	488500	511000	497000	502500	1386000	1359000	1395000	1479000	1427000	1367000	655700	655700	650100
Lycopersiconolide	354600	404700	395800	379600	310700	388800	145600	64460	132000	121700	125200	103700	161800	106000	160000	165400	168600	197100	226700	238000	238100
9(S)-HpOTrE	3830000	3815000	3889000	3917000	3803000	3783000	4509000	4446000	4417000	4586000	4526000	4517000	2992000	3039000	3034000	3032000	3065000	3048000	3870000	3870000	3838000
Ganoderiol I	785400	733200	775900	727100	717700	727000	458000	416700	477200	460300	469600	431100	671000	621300	659800	714700	651600	652100	637900	612900	612800
Corchorifatty acid D	1165000	1158000	1195000	1169000	1178000	1168000	1345000	1344000	1315000	1351000	1330000	1317000	993800	1004000	1015000	978200	1038000	1016000	1200000	1200000	1176000
9-Oxo-11-(3-pentyloxiran-2-YL)undec-10-enoic acid	222100	221000	226800	217600	232500	204800	235500	234600	229800	250700	240900	236700	376700	353400	365500	350300	376700	361100	236600	235400	234200
Dihydrocorticosterone	59400	62210	60620	57590	62450	54020	530700	497600	531200	607800	553300	534500	93540	86650	93280	106500	83820	85920	308400	306100	312300
Ginsenoside F2	4073000	3927000	4031000	4021000	4031000	3990000	9783000	9850000	10330000	10200000	10120000	10020000	34850000	37150000	36890000	35530000	34970000	34590000	14570000	14630000	14630000
Isopetasoside	213700	211300	230500	219800	221800	223400	288300	277500	270000	289300	286700	278900	90160	110100	93700	87580	102000	95210	197800	195300	195000
Mutant IDH1 inhibitor	4842000	4801000	4697000	4715000	4716000	4721000	4054000	3994000	3832000	4079000	3866000	3843000	1230000	1191000	1241000	1268000	1259000	1210000	3520000	3520000	3484000
Chikusetsusaponin Ia	1670000	1800000	1788000	1745000	1695000	1737000	3136000	3195000	3370000	3401000	3122000	3176000	8040000	8709000	8517000	8665000	8476000	8155000	3914000	3952000	3904000
Ginsenoside Rh2(S-FORM)	7792000	7351000	7496000	7200000	7294000	7379000	13790000	13450000	13700000	13800000	13470000	13250000	31040000	30810000	31000000	32720000	31480000	31310000	16030000	15960000	15960000
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide	78310	71400	74610	80850	77990	57880	121800	109700	102100	132900	113600	91710	222200	199200	230700	230500	211400	224000	130800	124800	124800
Nevirapine	64880	62050	68780	59010	67420	64690	57480	54010	55190	55020	60620	57970	3521	4552	4487	4837	2644	4098	45120	45120	44230
Ovalicin	105600	107100	112200	117200	124000	106600	107100	94310	102600	100300	104800	100000	85470	93420	83480	89020	87720	92660	104300	102100	102100
4-Methoxy-1-naphthol	392100	382500	424600	467300	461300	444300	96390	84430	92300	85380	87870	81010	1228	1068	1922	766.4	2230	645.7	173800	172600	172800
Vinaginsenoside R4	84690	92150	75230	92280	109000	94340	344400	287900	309000	305800	306200	303300	1190000	1386000	1218000	1337000	1245000	1374000	455600	455600	461400
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid	292500	284400	291800	293400	286600	293700	245600	247500	250900	258100	245400	243000	280100	255900	273000	278200	275300	279600	254900	257600	257600
ACRL Toxin II	381300	393100	394100	401200	376900	380900	632500	596400	626000	615900	629200	630100	209700	205900	207300	198300	199500	203800	411200	407900	411200
H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH	103100	99130	107200	110300	129300	120900	431300	443900	446400	433000	443100	490000	1334000	1442000	1304000	1457000	1554000	1415000	634300	646200	646200
Ginsenoside B2	3429000	3708000	3682000	3852000	3791000	3466000	10900000	10720000	11030000	11420000	11060000	11610000	32750000	33490000	29950000	34340000	36640000	35160000	15730000	16080000	16060000
2-phospho-D-glycerate	2634	3326	2882	3550	3161	3648	2402	1388	758	953.6	2213	783.8	3534	3663	3039	2018	4033	4270	963.2	971.9	1136
3-Methyl-2-Oxovaleric Acid	806000	806900	829700	819800	809100	810700	1134000	1129000	1165000	1170000	1165000	1137000	1064000	1074000	1099000	1107000	1119000	1098000	1025000	1027000	1027000
4-Hydroxy-3-polyprenylbenzoate	22080	22370	25160	19930	21390	22340	58870	56340	57290	63470	58700	60160	15030	11430	12140	16000	14610	14370	29720	28770	29690
4-Nitrophenol	217000	231000	227000	220400	228200	216900	214800	217900	214700	221200	216400	218900	198700	193400	197800	201000	202200	198500	213900	218400	218400
4a-Methylzymosterol-4-carboxylic acid	30640	33110	32080	37450	31540	27730	102700	93650	81820	104300	80000	97490	325800	295100	305700	318400	306600	303300	124600	124600	122700
4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	830000	788100	790900	799100	785800	804300	660800	663700	653000	706500	666200	679800	492900	451300	447900	480500	461100	481400	663400	656400	656400
9,10-Dihydroxystearic acid	1321000	1278000	1316000	1328000	1297000	1325000	1422000	1451000	1429000	1485000	1448000	1464000	1379000	1380000	1370000	1389000	1382000	1350000	1398000	1398000	1390000
9,10-Epoxyoctadecanoic acid	9188000	8982000	9162000	9084000	9022000	9115000	10400000	10340000	10380000	10730000	10410000	10490000	11430000	11460000	11630000	11530000	11560000	11480000	10310000	10310000	10230000
Brassinolide	287800	281000	315100	269400	268200	286800	370400	347700	336300	360000	337200	343100	227200	222400	207100	208400	236400	239100	284700	281200	281200
Dodecanedioic Acid	79570	83120	82090	80310	80090	90460	107400	109700	108800	103500	102500	101400	82370	77160	79300	80490	81660	90690	98670	98660	93900
Ginsenoside Rf	1727000	1878000	1939000	1940000	1914000	1825000	8858000	8867000	9060000	9275000	8855000	9539000	30710000	31170000	27370000	31410000	33880000	31320000	12460000	13400000	13400000
Hexadecanedioic acid	1488000	1452000	1516000	1475000	1478000	1498000	1521000	1486000	1502000	1511000	1498000	1521000	1810000	1800000	1818000	1820000	1806000	1846000	1565000	1565000	1561000
Jasmonic acid methyl ester	47340	48480	53030	54300	53020	49390	55000	52220	54240	54560	52460	56900	42210	39090	40090	38040	37030	41360	49500	49480	50780
L-Glutamate	0	1191	0	0	0	0	1739	0	1248	1174	2061	1216	22430	22570	20880	19210	25790	24380	5116	6532	6539
Malic Acid	3876	2869	3415	3830	2911	2460	3782	5005	5808	3372	3440	4032	8082	8774	7010	6798	8736	7652	9705	9705	9899
Oxotremorine	337500	340600	379300	346900	358000	304100	348400	314900	296900	306700	335800	331900	140000	167500	130800	156200	143700	156700	277900	278300	266100
Prostaglandin J2	2045000	1848000	1828000	2007000	1884000	1783000	3192000	3022000	2757000	3060000	2854000	2881000	867000	647000	927400	603000	670500	695800	1990000	1990000	1947000
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	mz	rt
Sesamose	701.1921	0.6949
Verbascose	863.2458	0.6949
Raffinose	539.1385	0.7028
1-Kestose	549.1674	0.7028
L-Phenylalanine	164.0708	2.5631
4-Oxoproline	255.0619	2.7942
Valylisoleucine	229.1553	3.0448
Isoleucyl-Aspartate	227.1032	3.1323
Valylleucine	229.1553	3.2838
Ensulizole	273.0338	3.3718
Ketoleucine	129.0546	3.5828
Deoxyloganic acid	341.124	3.6124
4-Methylbenzoic Acid	135.0441	4.6079
Dehydrocostus Lactone	211.113	4.8475
Phenylpyruvic Acid	163.0392	4.9035
Ethyl (S)-3-hydroxybutyrate glucoside	275.1135	5.1268
Indole-3-Carboxylic Acid	160.0395	5.4658
2-Cyclohexen-1-one	237.1128	5.5778
4-Methoxycinnamic Acid	177.0548	5.6338
N-(2-Hydroxy-3-methylbutanoyl)leucine	230.1394	5.7938
Dehydroandrographolide succinate	553.2083	5.8579
Abscisic Acid	263.1287	5.8739
Monensin A	715.4287	5.8739
Cyclopentanecarboxylic acid	227.1284	5.9074
PI(16:0/16:1(9Z))	843.4767	5.9674
12R-hydroxy-5Z,8Z,12Z-eicosatrienoic acid	343.2237	5.9735
Notoginsenoside T1	697.4179	6.0184
Hexadecyl ferulate	463.3069	6.0496
Elatoside G	709.3818	6.0496
Mukurozidiol	315.0875	6.0656
2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin	739.1684	6.0816
(R+)-3-(4-hydroxyphenyl)lactate	162.0314	6.1062
Xi-3-Methyl-3-cyclohexen-1-ol	269.1757	6.1062
Benzyl butyl phthalate	357.1343	6.1222
Aflatoxin B2	335.0521	6.1302
20-Carboxyleukotriene B4	365.1971	6.1622
Diethyl Phthalate	221.0814	6.1869
[6]-Gingerdione	337.1657	6.1869
Isoprenyl alcohol	217.144	6.1948
3-hydroxypentadecanoic acid	303.2176	6.2029
Corchorifatty acid F	327.2176	6.2029
Ginsenoside Rh1	637.433	6.2029
Alpha-Bisabolol oxide A	283.1913	6.2109
Ginsenoside Rh8	681.4232	6.2269
Calanolide A	415.1743	6.2349
11-Hydroxyandrosterone	351.2177	6.2429
Zingerone	193.0861	6.2509
Ethyl pentyl ketone	173.1175	6.2589
Prostaglandin D1	353.2333	6.2675
P-Menthane-3,8-diol	403.3065	6.2915
Ecdysone	485.2918	6.2995
3-Hexenal	195.1384	6.3236
2,3-dinor Prostaglandin E1	325.2014	6.3236
Nigakihemiacetal B	435.1989	6.3316
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-	394.2446	6.3561
Spinasaponin A	793.4396	6.372
28-Norbrassinolide	447.3119	6.4367
(3S,6E)-Nerolidol	267.1964	6.4446
3-trans-p-Coumaroylrotundic acid	633.38	6.4446
AVOCADENE ACETATE	327.2539	6.4925
PE(PGJ2/18:1(9Z))	816.4765	6.5172
Melilotoside B	797.4704	6.5331
Ethyl glucuronide	503.1617	0.7028
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid	451.2855	6.5491
Diethylpropion	250.1446	6.5571
Docosanedioic acid	415.3066	6.6136
18-Dehydroursolic acid 3-arabinoside	567.3697	6.6136
Sugeonol	467.3168	6.6216
Echinocystic acid	471.3483	6.6614
Carmofur	573.25	6.6774
24-Oxo-1alpha,23,25-trihydroxyvitamin D3	467.2807	6.6934
Algestone	367.189	6.7254
Tetradecanal	257.2119	6.7334
1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)-	519.3495	6.7573
Pentadecanal	271.2277	6.7657
Carbenoxolone	591.3284	6.867
(2'E,4'Z,7'Z,8E)-Colnelenic acid	273.1859	6.875
(R)-2-Hydroxystearic Acid	299.2589	6.875
Gamma-Tocotrienol	455.3167	6.883
Dipropyl-5-CT	633.4168	6.8989
Doxercalciferol	457.3325	6.9069
18-HEPE	635.4303	6.9069
Pomiferin	401.1424	6.9148
Linoleic acid	301.2171	6.9228
27-Hydroxyisomangiferolic acid	453.3375	6.9228
Trehalose	387.1143	0.6629
3beta-Hydroxy-5,7-androstadien-17-one	617.3862	7.0915
Dodecyl Hydrogen Sulfate	265.1476	7.5078
Uridine	243.062	0.8392
4-(undecan-5-yl)benzene-1-Sulfonic Acid	311.1685	7.7171
4-Decan-4-Ylbenzenesulfonic Acid	297.1527	7.6766
2-Dodecoxyethyl Hydrogen Sulfate	309.174	7.6686
Bufotalin	443.2474	7.2749
Rehmannic acid	551.3746	7.1871
Furohyperforin	551.3796	6.9627
Leptomycin B	521.3253	6.9308
1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione	485.2826	6.9148
Falcarindiol	519.3485	6.9069
Arenobufagin	437.192	6.9069
PA(20:4(5Z,8Z,11Z,13E)+=O(15)/20:2(11Z,14Z))	807.476	6.8989
NORETHINDRONE ACETATE	339.1997	6.883
Palmitaldehyde	285.2433	6.875
Soyasapogenol A	455.3532	6.867
Medicagenic acid	483.3116	6.8591
6-beta-hydrocortisol	423.2025	6.8266
4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol	473.3271	6.8186
Mahanimbinol	665.4066	6.7817
Scyphostatin	506.2911	6.7817
Boldenone	631.4004	6.7493
Lauroyl peroxide	443.3376	6.7493
Arginyllysine	649.4113	6.7413
3-Indolebutyric acid	465.2049	6.7334
Frangulanine	535.3051	6.7094
Leupeptin	407.2763	6.7094
PA(PGE1/P-16:0)	751.4494	6.7014
3'-thiacytidine	266.0199	3.2038
11H-14,15-EETA	317.2119	6.6694
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al	385.1999	6.6614
3-Hydroxysintaxanthin	937.6434	6.6535
Jervine	424.2834	6.6535
Pyrrhoxanthinol	605.3082	6.6296
19-Oxotestosterone	663.3904	6.6136
Perfluorooctanoic acid	412.9665	6.6136
1,2-Anhydridoniveusin	357.1357	6.6136
11(R)-HEDE	323.259	6.6136
(9Z,12R)-12-Hydroxyoctadec-9-enoic acid	297.2433	6.589
Arabinofuranosylguanine	266.0893	1.9077
Arbaprostil	387.217	6.5651
N-OCTANOYL-L-HOMOSERINE LACTONE	499.307	6.5491
PG(20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)/20:3(5Z,8Z,11Z))	879.498	3.8729
Notoginsenoside J	879.4977	3.9748
Tetrahydrocortisone	363.2155	6.5172
PGP(18:0/16:1(9Z))	827.4814	6.5005
Prostaglandin D1 Alcohol	339.2539	6.4765
Strophanthidin	385.2004	6.4685
Geosmin	203.1435	6.4685
(3S)-3-hydroxycyclocitral	381.2269	6.4605
5,10-Pentadecadien-1-ol	269.2121	6.4446
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione	467.2805	6.404
Cannabigerolate	405.2282	6.404
5-Hydroxyindoleacetate	172.0396	4.4799
2-Methoxyestrone	345.1709	6.38
12-Hydroxydodecanoic acid	431.3377	6.372
Majonoside R1	861.4873	4.7039
12,13-DHOME	359.2439	6.3641
Floionolic acid	331.2489	6.3641
Dodecylbenzenesulfonic Acid	325.1842	6.3561
Pulegone	197.1177	6.3561
Mono(glucosyluronic acid)bilirubin	797.2406	6.3316
Narirutin	561.156	6.3316
(S)-10,16-Dihydroxyhexadecanoic acid	287.2226	6.3316
Hexylresorcinol	433.2595	6.3236
Testosterone	333.2071	6.3236
Neocnidilide	239.1285	6.3236
Vinaginsenoside R13	1025.556	4.1418
Suberic Acid	173.0811	5.0229
(1R,2S,3S,4R)-p-Menthane-2,3-diol	389.291	6.2589
Nandrolone	319.1914	6.2429
Hippuryl-histidyl-leucine	410.1817	6.2349
Cis-12-Oxophytodienoic acid	337.2021	6.2349
(10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one	267.1601	6.2109
2beta-Hydroxytestosterone	349.2021	6.2029
9-Oxo-nonanoic acid	171.1018	6.2029
Ginsenoside F1	683.4387	6.1948
Dynorphin A 1-8	1025.5562	4.0383
1,4-Cyclohexanedicarboxylic acid	171.0654	5.3628
Triamcinolone acetonide 21-palmitate	717.4442	5.3548
18R-hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid	339.1921	6.1869
Tragopogonsaponin A	693.3869	6.1782
Thromboxane B2	369.2282	6.1782
9,10,13-TriHOME	329.2332	6.1782
Bolandiol	321.207	6.1622
Artemorin	247.1336	6.1622
Rishitin	503.3381	6.1542
Vinaginsenoside R12	717.4443	5.5618
PS(20:5(5Z,8Z,11Z,14Z,16E)-OH(18)/18:0)	846.4909	6.1462
Notoginsenoside A	561.2917	6.1462
2-Hydroxycineol	215.1284	6.1382
Nigericin	769.4756	6.1302
Cinncassiol D3	367.2128	6.1142
Ginsenoside Rb1	553.295	6.1062
Lexacalcitol	505.3538	6.1062
Coniferyl Aldehyde	177.0549	6.1062
Ginsenoside Ra2	604.3109	6.0982
Majoroside F6	1007.5456	4.7599
3-Hexen-1-ol	245.1756	6.0982
2-Aminooxybenzoic acid	152.0344	6.0982
PIP(18:0/18:1(9Z))	989.5352	5.7778
Ferulic Acid	193.05	6.0896
Mono-(2-ethyl-5-carboxypentyl) phthalate	329.1032	6.0816
Ginsenoside M7cd	699.4336	5.7938
PG(i-19:0/PGJ2)	863.5004	6.0656
Mabioside D	843.4766	5.8018
Sulindac	401.0879	6.0656
Azelaic Acid	187.0969	5.8338
5-Deoxykievitol	337.1081	5.8418
Cibaric acid	305.1758	6.0576
Sebacic Acid	201.1126	6.0431
1-Methyladenosine	318.0618	6.03
L-2,3-Dihydrodipicolinate	168.0294	5.9977
Notoginsenoside C	569.2901	5.9674
2-(Trifluoromethoxy)anisole	213.0148	5.9125
Neocnidolide	239.1285	5.7058
2-Methoxy-5-nitrophenol	168.0294	5.7058
Phenoxyacetic Acid	151.0391	5.2588
Acebutolol	371.171	5.0149
12-Hydroxyjasmonic acid glucoside	369.1554	4.7599
Cinncassiol A	381.1918	4.7439
Acetyl-DL-Leucine	172.097	4.6799
6-Hydroxyhexanoic Acid	131.0703	4.6719
(+/-)-Pelletierine	186.1128	4.6239
Nonactinic Acid	201.1125	4.5919
Leptin F	389.1395	6.0656
N-Acetylleucine	172.0971	4.4559
Phthalic Acid	165.0184	4.4244
3,4-Dimethylbenzenesulfonic acid	185.027	4.3054
3,4-Methylenedioxybenzaldehyde	149.0234	4.2749
5-(4-Methyl-5-Oxo-2H-Furan-3-Yl)Pentanoic Acid	197.0813	3.8169
3-Hydroxybenzoic Acid	137.0234	3.7849
PSOROMIC ACID	357.0616	6.0896
P-Toluenesulfonic Acid	171.0113	3.3158
Matairesinol	357.1344	5.9393
Methyl 2-Hydroxyisobutyrate	117.0546	3.1878
SM(d18:2(4E,14Z)/PGJ2)	815.4815	6.1142
Danielone	211.0605	3.0368
Leucyl-Valine	229.1553	2.8743
Threonylleucine	231.1345	2.8583
2-Hydroxypentanoic Acid	117.0546	2.8342
Xanthoplanine	391.1551	6.1142
Acetylvalerenolic acid	291.1601	6.1302
N-Acetyl-D-tryptophan	267.0732	2.5156
2-Hydroxy-3-Methylbutyric Acid	117.0545	2.4796
Licoricesaponin B2	807.419	6.1462
Oxypurinol	151.0252	1.4397
2,6-diamino-4-hydroxy-5-formamidopyrimidine	150.0411	0.8313
FAPy-adenine	134.0461	0.8313
Gibberellin A14	347.1864	6.2349
Maltotetraose	711.219	0.7833
DIDP	457.0161	0.7188
Glyceryl 5-hydroxydecanoate	243.1599	6.2755
Ezetimibe-glucuronide	566.1575	0.7028
5'-Methylthioadenosine	890.2649	0.6949
Peperinic acid	363.1817	6.0736
Vinaginsenoside R17	961.5399	6.3316
20-Cooh ltb4	379.2108	6.372
Momordin B	677.3925	6.42
Ginsenoside C	829.4974	6.1462
13(S)-HODE	295.2276	6.5085
15-HETE	319.2277	6.5411
VIQUALINE	665.4057	6.5411
2,6-Dichloro-4-nitrophenol	243.899	0.4494
MJDBISSN00000009	169.1022	2.5156
MJDBISSN00000003	411.3054	6.3641
MJDBISSN00000001	198.032	3.2038
Ginsenoside Rd	991.5507	6.2429
Notoginsenoside T2	665.4295	6.6296
Ramifenazone	489.3028	6.7014
(3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one	457.3326	6.6296
Lycopersiconolide	723.4851	6.7413
9(S)-HpOTrE	309.2071	6.2835
Ganoderiol I	523.3406	6.867
Corchorifatty acid D	307.1914	6.3075
9-Oxo-11-(3-pentyloxiran-2-YL)undec-10-enoic acid	291.1964	6.396
Dihydrocorticosterone	369.2046	6.9148
Ginsenoside F2	829.497	6.4605
Isopetasoside	395.2066	6.1948
Mutant IDH1 inhibitor	465.2646	6.5651
Chikusetsusaponin Ia	799.4864	6.5251
Ginsenoside Rh2(S-FORM)	667.4442	6.6614
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide	384.3119	6.8056
Nevirapine	287.0926	6.0816
Ovalicin	341.1605	6.0576
4-Methoxy-1-naphthol	407.1501	6.0355
Vinaginsenoside R4	961.5397	6.0098
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid	175.9678	0.4734
ACRL Toxin II	307.1552	6.1382
H-Tyr-gly-gly-phe-leu-arg-arg-ile-OH	1025.555	5.9231
Ginsenoside B2	991.5511	5.9125
2-phospho-D-glycerate	163.9505	0.5672
3-Methyl-2-Oxovaleric Acid	129.0546	3.8569
4-Hydroxy-3-polyprenylbenzoate	273.1496	6.2269
4-Nitrophenol	138.0186	5.7218
4a-Methylzymosterol-4-carboxylic acid	423.327	6.6296
4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	487.3432	6.404
9,10-Dihydroxystearic acid	315.2538	6.4765
9,10-Epoxyoctadecanoic acid	313.2383	6.4526
Brassinolide	501.3226	6.0982
Dodecanedioic Acid	229.1441	6.2029
Ginsenoside Rf	845.4922	5.9352
Hexadecanedioic acid	285.207	6.3482
Jasmonic acid methyl ester	269.1392	6.0496
L-Glutamate	146.0449	0.6077
Malic Acid	133.0132	0.8152
Oxotremorine	617.4211	7.0527
Prostaglandin J2	315.1963	6.6375
METABOLITES_END
#END