#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