#METABOLOMICS WORKBENCH yuhang_20250419_055704 DATATRACK_ID:5851 STUDY_ID:ST003877 ANALYSIS_ID:AN006369 PROJECT_ID:PR002431 VERSION 1 CREATED_ON April 25, 2025, 9:32 am #PROJECT PR:PROJECT_TITLE Intestinal permeability of N-acetylcysteine is driven by gut PR:PROJECT_TITLE microbiota-dependent cysteine palmitoylation PR:PROJECT_SUMMARY Trillions of intestinal microbiota are essential to the permeability of orally PR:PROJECT_SUMMARY administered drugs. However, identifying microbial-drug interactions remains PR:PROJECT_SUMMARY challenging due to the highly variable composition of intestinal flora among PR:PROJECT_SUMMARY individuals. Using single-pass intestinal perfusion (SPIP) platform, we PR:PROJECT_SUMMARY establish the microbiota-based permeability screening framework involving PR:PROJECT_SUMMARY germ-free (GF) and specific-pathogen-free (SPF) rats to compare in-situ PR:PROJECT_SUMMARY Peff-values and metabolomic profiles of 32 orally administered drugs with PR:PROJECT_SUMMARY disputable classifications of permeability, prior to the verifications of PR:PROJECT_SUMMARY bioorthogonal chemistry and LC-MS/MS. In contrast with SPF controls, PR:PROJECT_SUMMARY N-Acetylcysteine (NAC) exhibit significantly increased permeability in GF rats, PR:PROJECT_SUMMARY which is inversely related to reduced cysteine-3-ketosphinganine by Bacteroides. PR:PROJECT_SUMMARY To further validate these microbiome features, we integrate clinical descriptors PR:PROJECT_SUMMARY from a prospective cohort of 319 participants to optimize a 15-feature eXtreme PR:PROJECT_SUMMARY Gradient Boosting (XGB) model, which reveal that cysteine palmitoylation by PR:PROJECT_SUMMARY intestinal microbiota has significantly affected NAC permeability. By comparison PR:PROJECT_SUMMARY of net reclassification improvement (NRI) index, this machine learning (ML) PR:PROJECT_SUMMARY model of clinical prediction model encompassing intestinal microbial features PR:PROJECT_SUMMARY outperform other three commercial models in predicting NAC permeability. Here we PR:PROJECT_SUMMARY have developed an intestinal microbiota-based strategy to evaluate PR:PROJECT_SUMMARY uncharacterized NAC permeability, thus accounting for its discordant PR:PROJECT_SUMMARY biopharmaceutics classification. PR:INSTITUTE Peking University PR:LAST_NAME zhang PR:FIRST_NAME yuhang PR:ADDRESS No. 8, Xi Shi Ku Street, Xicheng, Beijing, China PR:EMAIL 13811376981@163.com PR:PHONE 13811376981 #STUDY ST:STUDY_TITLE Intestinal permeability of N-acetylcysteine is driven by gut ST:STUDY_TITLE microbiota-dependent cysteine palmitoylation ST:STUDY_SUMMARY Trillions of intestinal microbiota are essential to the permeability of orally ST:STUDY_SUMMARY administered drugs. However, identifying microbial-drug interactions remains ST:STUDY_SUMMARY challenging due to the highly variable composition of intestinal flora among ST:STUDY_SUMMARY individuals. Using single-pass intestinal perfusion (SPIP) platform, we ST:STUDY_SUMMARY establish the microbiota-based permeability screening framework involving ST:STUDY_SUMMARY germ-free (GF) and specific-pathogen-free (SPF) rats to compare in-situ ST:STUDY_SUMMARY Peff-values and metabolomic profiles of 32 orally administered drugs with ST:STUDY_SUMMARY disputable classifications of permeability, prior to the verifications of ST:STUDY_SUMMARY bioorthogonal chemistry and LC-MS/MS. In contrast with SPF controls, ST:STUDY_SUMMARY N-Acetylcysteine (NAC) exhibit significantly increased permeability in GF rats, ST:STUDY_SUMMARY which is inversely related to reduced cysteine-3-ketosphinganine by Bacteroides. ST:STUDY_SUMMARY To further validate these microbiome features, we integrate clinical descriptors ST:STUDY_SUMMARY from a prospective cohort of 319 participants to optimize a 15-feature eXtreme ST:STUDY_SUMMARY Gradient Boosting (XGB) model, which reveal that cysteine palmitoylation by ST:STUDY_SUMMARY intestinal microbiota has significantly affected NAC permeability. By comparison ST:STUDY_SUMMARY of net reclassification improvement (NRI) index, this machine learning (ML) ST:STUDY_SUMMARY model of clinical prediction model encompassing intestinal microbial features ST:STUDY_SUMMARY outperform other three commercial models in predicting NAC permeability. Here we ST:STUDY_SUMMARY have developed an intestinal microbiota-based strategy to evaluate ST:STUDY_SUMMARY uncharacterized NAC permeability, thus accounting for its discordant ST:STUDY_SUMMARY biopharmaceutics classification. ST:INSTITUTE Peking University ST:LAST_NAME zhang ST:FIRST_NAME yuhang ST:ADDRESS No. 8, Xi Shi Ku Street, Xicheng, Beijing, China ST:EMAIL 13811376981@163.com ST:PHONE 13811376981 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 SU:GENDER Male and female #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 NP2410002671 W0_26_44 Sample source:Intestinal fluid | Rat type:SPF RAW_FILE_NAME(Raw file)=_FUNC001.DAT SUBJECT_SAMPLE_FACTORS NP2410002672 W0_26_46 Sample source:Intestinal fluid | Rat type:SPF RAW_FILE_NAME(Raw file)=_FUNC002.DAT SUBJECT_SAMPLE_FACTORS NP2410002673 W0_19_02 Sample source:Intestinal fluid | Rat type:SPF RAW_FILE_NAME(Raw file)=_FUNC003.DAT SUBJECT_SAMPLE_FACTORS NP2410002674 W0_26_41 Sample source:Intestinal fluid | Rat type:SPF RAW_FILE_NAME(Raw file)=_FUNC004.DAT SUBJECT_SAMPLE_FACTORS NP2410002675 W0_26_24 Sample source:Intestinal fluid | Rat type:SPF RAW_FILE_NAME(Raw file)=_FUNC005.DAT SUBJECT_SAMPLE_FACTORS NP2410002676 W0_19_04 Sample source:Intestinal fluid | Rat type:SPF RAW_FILE_NAME(Raw file)=_FUNC006.DAT SUBJECT_SAMPLE_FACTORS NP2410002677 W0_26_22 Sample source:Intestinal fluid | Rat type:SPF RAW_FILE_NAME(Raw file)=_FUNC007.DAT SUBJECT_SAMPLE_FACTORS NP2410002678 W0_19_09 Sample source:Intestinal fluid | Rat type:SPF RAW_FILE_NAME(Raw file)=_FUNC008.DAT SUBJECT_SAMPLE_FACTORS NP2410002679 W0_19_06 Sample source:Intestinal fluid | Rat type:SPF RAW_FILE_NAME(Raw file)=_FUNC009.DAT SUBJECT_SAMPLE_FACTORS NP2410002680 W0_26_29 Sample source:Intestinal fluid | Rat type:SPF RAW_FILE_NAME(Raw file)=_FUNC0010.DAT SUBJECT_SAMPLE_FACTORS NP2410002681 W0_26_43 Sample source:Intestinal fluid | Rat type:GF RAW_FILE_NAME(Raw file)=_FUNC0011.DAT SUBJECT_SAMPLE_FACTORS NP2410002682 W0_19_07 Sample source:Intestinal fluid | Rat type:GF RAW_FILE_NAME(Raw file)=_FUNC0012.DAT SUBJECT_SAMPLE_FACTORS NP2410002683 W0_34_12 Sample source:Intestinal fluid | Rat type:GF RAW_FILE_NAME(Raw file)=_FUNC0013.DAT SUBJECT_SAMPLE_FACTORS NP2410002684 W0_34_11 Sample source:Intestinal fluid | Rat type:GF RAW_FILE_NAME(Raw file)=_FUNC0014.DAT SUBJECT_SAMPLE_FACTORS NP2410002685 W0_05_25 Sample source:Intestinal fluid | Rat type:GF RAW_FILE_NAME(Raw file)=_FUNC0015.DAT SUBJECT_SAMPLE_FACTORS NP2410002686 W0_28_35 Sample source:Intestinal fluid | Rat type:GF RAW_FILE_NAME(Raw file)=_FUNC0016.DAT SUBJECT_SAMPLE_FACTORS NP2410002687 W0_38_09 Sample source:Intestinal fluid | Rat type:GF RAW_FILE_NAME(Raw file)=_FUNC0017.DAT SUBJECT_SAMPLE_FACTORS NP2410002688 W0_38_11 Sample source:Intestinal fluid | Rat type:GF RAW_FILE_NAME(Raw file)=_FUNC0018.DAT SUBJECT_SAMPLE_FACTORS NP2410002689 W0_26_45 Sample source:Intestinal fluid | Rat type:GF RAW_FILE_NAME(Raw file)=_FUNC0019.DAT SUBJECT_SAMPLE_FACTORS NP2410002690 W0_26_28 Sample source:Intestinal fluid | Rat type:GF RAW_FILE_NAME(Raw file)=_FUNC0020.DAT #COLLECTION CO:COLLECTION_SUMMARY Under anesthesia, the perfused and unperfused intestinal segments of rats were CO:COLLECTION_SUMMARY used to assess microbiomic changes. Each intestine was perfused with 37°C CO:COLLECTION_SUMMARY saline at a rate of 0.2 mL/min for 10 minutes. The intestinal fluids were then CO:COLLECTION_SUMMARY used for subsequent Metabolomics analysis. CO:SAMPLE_TYPE Intestinal fluid #TREATMENT TR:TREATMENT_SUMMARY For in-situ permeability experiments, the rats (n = 6 each group) were fasted TR:TREATMENT_SUMMARY for 12 h with free access to water before anesthetization by an intramuscular TR:TREATMENT_SUMMARY injection of ketamine-xylazine mixture (80 mg/kg and 20 mg/kg) and placed on TR:TREATMENT_SUMMARY the heated surface maintaining with 37 ± 1 °C. The laparotomy was TR:TREATMENT_SUMMARY implemented through a midline incision of 3-4 cm to expose the intestine and TR:TREATMENT_SUMMARY approximately 10 cm of the proximal jejunum portion was cannulated at both TR:TREATMENT_SUMMARY ends. The blank perfusion solution at 37 °C was pumped by peristaltic pump TR:TREATMENT_SUMMARY through the intestine at a flow rate of 0.5 mL/min for approximately 30 min. TR:TREATMENT_SUMMARY Then, a perfusion solution containing 30 mg/L NAC was administered at 37 °C TR:TREATMENT_SUMMARY through the intestinal lumen at a constant flow rate of 0.2 mL/min. To ascertain TR:TREATMENT_SUMMARY the steady state during the perfusion process, perfusate samples were collected TR:TREATMENT_SUMMARY from the distal portion of the jejunum at 15-minute intervals (at 15, 30, 45, TR:TREATMENT_SUMMARY 60, 75, 90, 105, and 120 minutes). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For intestinal microflora metabolites extraction, all samples were transferred SP:SAMPLEPREP_SUMMARY into EP tubes three times with 1000 μL extract containing internal target SP:SAMPLEPREP_SUMMARY (methanol acetonitrile volume ratio =1:1, internal standard concentration 20 SP:SAMPLEPREP_SUMMARY mg/L), and vortex mixed for 30 seconds. Add steel ball for 45 Hz grinding SP:SAMPLEPREP_SUMMARY instrument for 10 min and ultrasonic 10 min (ice bath). Then samples were SP:SAMPLEPREP_SUMMARY centrifuged at 200 g at 4℃ for 15 min and remove 500 μL supernatant into EP SP:SAMPLEPREP_SUMMARY tube. The extract is dried in a vacuum concentrator and 160 μL extract SP:SAMPLEPREP_SUMMARY (acetonitrile-water ratio: 1:1) was added to the dried metabolites for SP:SAMPLEPREP_SUMMARY resolution. Vortex 30 seconds, ice water bath ultrasonic 10 minutes and SP:SAMPLEPREP_SUMMARY centrifuged at 200 g at 4 ℃ for 15 min. 120 μL supernatant of each sample was SP:SAMPLEPREP_SUMMARY mixed into QC sample for LC/MS detection. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Low pH polar (LC/MS Pos early) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:SOLVENT_B 100% methanol; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:FLOW_GRADIENT Linear gradient from 5% B to 80% B over 3.35 minutes CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 45 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS ESI voltage: 4kV Sheath gas flow rate: 50 (AU) Aux gas flow rate: 5 Sweep gas MS:MS_COMMENTS flow rate: 1 capillary temperature: 320°C S-Lens RF level: 60 Aux gas heater MS:MS_COMMENTS temperature: 350°C #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples W0_26_44 W0_26_46 W0_19_02 W0_26_41 W0_26_24 W0_19_04 W0_26_22 W0_19_09 W0_19_06 W0_26_29 W0_26_43 W0_19_07 W0_34_12 W0_34_11 W0_05_25 W0_28_35 W0_38_09 W0_38_11 W0_26_45 W0_26_28 Factors Sample source:Intestinal fluid | Rat type:SPF Sample source:Intestinal fluid | Rat type:SPF Sample source:Intestinal fluid | Rat type:SPF Sample source:Intestinal fluid | Rat type:SPF Sample source:Intestinal fluid | Rat type:SPF Sample source:Intestinal fluid | Rat type:SPF Sample source:Intestinal fluid | Rat type:SPF Sample source:Intestinal fluid | Rat type:SPF Sample source:Intestinal fluid | Rat type:SPF Sample source:Intestinal fluid | Rat type:SPF Sample source:Intestinal fluid | Rat type:GF Sample source:Intestinal fluid | Rat type:GF Sample source:Intestinal fluid | Rat type:GF Sample source:Intestinal fluid | Rat type:GF Sample source:Intestinal fluid | Rat type:GF Sample source:Intestinal fluid | Rat type:GF Sample source:Intestinal fluid | Rat type:GF Sample source:Intestinal fluid | Rat type:GF Sample source:Intestinal fluid | Rat type:GF Sample source:Intestinal fluid | Rat type:GF Squamostanal A 4632024.982 5146595.576 2804766.065 4190366.894 3042109.928 4377841.319 3366596.325 3294204.261 4609478.991 3869282.164 1908899.509 1801769.874 3110084.107 2911155.134 2329042.23 2621137.959 3936523.551 3967206.889 2308936.203 2910068.974 LysoPE(P-18:1(9Z)/0:0) 5980142.926 4222800.73 5098395.052 4900670.336 2680818.386 3235980.891 3696018.127 3303930.344 6490164.36 2902251.285 4365427.036 7134594.464 3403935.893 3904006.983 4911513.384 4445866.216 3297570.585 3086669.609 6059673.59 3446479.254 Linoleylanilide 16255498.03 1449287.015 12144414.42 15753757.39 7164231.102 2016554.777 9952379.848 9893913.334 15449375.46 11386647.79 10701726.28 11178084.94 1190322.152 1697139.749 12332225.31 8909048.362 610332.1789 6906665.727 12722936.45 8703745.295 Cohibin C 24180344.36 619754.0933 1139988.718 2635918.76 1523602.552 458640.8346 1037453.798 1087796.584 7425861.157 2124596.277 4812808.564 6797695.775 25870.55587 1091077.97 4281926.781 4120855.459 554504.2609 4101987.137 2082829.178 554679.116 DG(8:0/15:0/0:0) 5974624.729 1458732.876 1474938.407 4141614.077 6937734.524 6196007.12 5904843.979 8193498.165 4944055.214 4858192.616 5468208.084 4830647.431 5470401.871 5546587.88 3624403.906 4192702.421 5161146.265 5356538.733 3214107.013 6130182.612 N-Myristoyl Glutamine 8398069.82 10726136.88 7912897.62 11542824.61 11089130.08 7071137.585 13010021.52 9412348.029 11459817.6 8603912.236 6613425.021 8646135.451 4017951.433 8287258.941 10052112.85 6796737.04 7123340.431 2624876.508 6657608.604 6528832.819 N-Acetylsphinganine 4658902.779 4714922.644 2640847.445 2701452.138 1487214.552 4049809.104 2851297.036 2405457.649 3411117.744 6033588.79 3720951.123 2239405.415 2469737.936 2588230.896 6013573.272 3708026.582 8320936.14 2839844.305 5478087.279 6280091.221 Dihydroceramide 3740135.47 6141668.426 4093197.903 4076285.23 4311932.057 4882999.31 4946375.065 4225534.713 4045686.434 4288770.264 3902716.668 4105818.043 4235060.036 4368990.434 4078535.742 3691371.357 4187307.278 3964231.129 3998200.417 3979178.192 Hexadecenoylcarnitine 3080287.76 5627578.136 4136141.975 3608767.476 3540986.079 4453441.693 4938601.143 4056812.195 4226181.239 4142120.917 3934717.044 4184291.671 1790699.976 4089346.776 3964353.063 3921259.257 2866759.154 3565756.256 3957704.562 16021188.59 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 5479120.935 3188310.452 4159800.065 5313136.073 3442098.106 3481993.035 3973978.804 3320672.219 4421207.35 3416054.11 4592304.665 5166358.063 3031256.875 3783882.674 4528211.173 4004797.502 3001284.602 3240298.728 5207737.734 4120836.708 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 3766324.598 6636087.201 5189327.359 3381769.318 4923516.08 6016991.788 6420446.78 5508434.113 2767412.863 5601659.956 3403805.592 3464765.937 2891342.097 5125951.816 4454470.026 3679312.496 4845046.11 3549059.058 3451902.287 3549363.548 N-Myristoyl Arginine 6131609.228 5078291.471 4990765.435 9184025.14 3578928.833 4591543.879 4367185.202 6443639.015 5927358.266 5649536.647 3559595.88 4409012.007 4541358.991 5589578.876 4869468.13 4582076.105 2962402.753 5709390.862 5760911.003 5654094.533 N-Stearoyl Cysteine 3464119.409 5873926.852 3881036.445 4242634.664 4106838.274 4544550.858 4820286.447 3967041.532 3764871.856 4109853.468 3738443.146 3805298.863 4127782.417 4229965.419 3976058.196 3630771.769 3970372.406 3907343.971 3892460.608 3891680.786 DG(18:0/18:3(10,12,15)-OH(9)/0:0) 1106183.447 1364345.894 1206903.741 1052491.481 1181789.626 1653832.391 1653923.235 1370252.647 1155459.545 1472644.676 1374848.056 1761746.904 395333.1169 1973800.102 1509488.391 1423701.146 1127004.349 2100494.485 7332615.514 1780974.83 SM(d18:0/18:1(9Z)-O(12,13)) 2112966.996 8616368.364 7048677.61 1555001.069 6352028.608 5162594.88 1442637.221 6700029.61 5804439.985 8100.582409 524298.2324 4015265.918 2184047.276 5094195.567 1767412.043 113770.7165 7368817.954 1512013.846 1202418.113 4054062.135 3beta,7alpha-Dihydroxy-5-cholestenoate 719741.3957 5995352.058 485350.5828 2992704.427 495973.7572 647323.4022 3305888.296 1681240.568 6048269.995 1710274.657 8007706.523 1011533.147 461244.5423 1091272.708 6843665.861 6278172.923 1488741.16 442112.7717 927914.2032 254697.9124 DG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 2487582.211 10732704.37 9259359.673 1636292.466 8068685.579 7020823.173 1664957.499 8569099.812 7823491.707 1193544.926 100115.756 1286019.837 2659674.172 5889478.855 1880328.958 1303580.159 2304848.951 370358.038 233860.6858 4984691.851 N-Palmitoyl Isoleucine 2363913.508 3620962.373 2361559.123 8655228.584 9252074.307 5558524.323 12337776.76 4177325.559 8150523.804 391351.7453 4718222.951 942291.8158 4538863.771 23744318.68 2668107.453 1208776.625 3075996.372 1631427.629 4377331.766 2558857.069 Feruloyldihydro-beta-sitosterol 2533390.898 1315842.344 2253789.115 1258367.41 2189531.85 2124832.992 1479636.573 3780364.797 2501326.305 1805594.173 4880009.652 2554071.3 2136794.636 2493261.753 5664163.41 3391195.924 3224616.316 3064730.848 5221387.394 1972338.039 DG(18:3(9,11,15)-OH(13)/18:0/0:0) 4258913.483 2040823.552 3740756.061 3645596.223 3652457.351 4138494.896 3987945.843 4204165.334 1862841.792 1701153.957 3703315.467 4273333.335 4032757.152 3708694.616 2511777.585 3897703.186 4059670.146 1198723.308 4129453.384 4499354.546 DG(18:2n6/0:0/20:4n3) 5511259.901 1125652.56 9269721.437 6661498.727 1795743.13 8168925.694 7090093.584 7809443.674 1637677.977 9088584.62 5652362.233 5149867.73 6269891.096 5832350.352 4306831.873 1127324.351 5985742.38 5993326.298 5097958.991 7693645.579 DG(20:0/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/0:0) 4267712.057 3845898.842 3934084.126 4453091.937 4211769.598 4461499.311 4393653.032 4545248.868 4237217.951 4367290.662 4239405.188 4001183.095 1304512.826 3365813.541 3160522.706 4213528.348 4728179.192 3801622.495 4262009.45 3825862.082 Eicosapentaenoyl Ethanolamide 24602296.67 348978.1964 403428.7839 2510882.051 417945.2408 461934.6358 301273.2043 539976.679 10134588.06 456746.8003 4376181.99 6760774.096 1236400.413 462631.886 4423081.331 3625884.249 404590.242 5171211.71 2397691.847 354671.6374 Lithocholate 3-O-glucuronide 5190854.473 3652613.571 3642268.273 2844824.233 2627829.848 2182154.976 17851049.45 13315334.12 931848.8996 1334672.8 785316.0872 4827407.344 4565467.887 724992.2142 4231346.6 5303399.571 4771082.682 5267436.079 5130539.2 8519741.477 DG(15:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0) 3312491.47 4027179.004 4067345.297 3116402.83 3284099.074 4452320.649 3805369.822 2491530.128 1861192.463 2604937.627 2571357.199 2071267.762 1939042.538 2065982.676 1768242.27 2243247.341 3640026.112 2767669.481 2812475.13 4602880.582 Deferiprone 16360989.93 1227902.302 4293241.774 842847.6784 3288745.337 4550425.207 3351879.844 2332004.021 5921353.195 2128058.119 2488068.505 2964061.122 1545936.893 2031956.45 1731417.078 2073533.547 3860896.78 2346045.446 2602800.166 1290045.68 N-Desmethyl Topotecan 2097766.477 1109591.125 440895.938 371467.2343 345285.7079 448066.8625 418516.2668 365271.2237 380929.1763 455293.3331 266028.8752 1089653.515 241687.0128 430051.4648 248726.1919 299451.3604 4065635.486 315749.1547 319160.5599 309180.6079 Methionyl-Valine 2085439.028 6000547.281 3029300.807 2703404.346 4511069.371 3488460.781 7279873.406 3311866.499 4071208.818 3669343.846 4541724.94 3519656.491 3861089.325 6424559.068 6533017.4 4054763.248 5792500.168 5516547.394 5108562.023 3270073.009 Lersivirine 357172.8594 653203.3182 878201.5263 529610.7258 1300327.189 669911.139 810841.6254 478815.7038 633057.988 193359.6424 624177.4004 626560.1634 407223.2051 454354.9333 862970.9552 349304.5598 230890.9341 197706.2578 677611.174 204168.3361 Perilloside B 5451927.259 5949564.645 3337845.755 2399633.996 4719682.975 4261026.367 4228703.596 3962616.806 3558105.746 4654757.682 2989742.261 2203937.094 4683968.429 5316411.982 4193507.467 4378006.425 6521598.754 6805361.103 3094411.888 4654292.086 Leurubicin 4004035.821 4530047.294 4150038.482 4055867.727 4278935.105 4460534.307 4504710.755 4394213.393 4161184.687 4339603.739 4013271.158 4073799.242 4083055.801 4168465.148 4084736.923 3859355.259 4159335.414 4168718.459 4114255.24 4270016.721 3alpha,20alpha,21-Trihydroxy-5beta-pregnan-11-one 12898646.84 798764.6628 1342779.248 3300807.47 1543984.399 2280502.612 1971714.926 344829.5524 9649982.823 1235184.223 3364044.504 4546265.373 472839.4462 1912617.372 3398733.849 4843466.925 2374609.503 3723350.621 3168911.813 3939769.577 gibberellin A51-catabolite 3985124.858 4424988.814 4154238.07 4021980.184 4218403.255 4352000.13 4390046.476 4294211.369 4161434.533 4246813.794 3936451.712 2567524.292 3937606.848 4078727.34 4105974.154 3813150.376 4091350.869 4142230.365 4101939.225 4294496.818 Methocarbamol 4362609.148 3059114.984 4960532.528 5070410.233 2731997.087 4721086.058 3020315.885 2333023.959 3994134.2 3165109.606 4393381.242 6061347.637 1796119.324 2149520.388 2973933.664 4592029.885 2027391.014 1426111.72 4275949.134 3261569.686 trans-Cinnamic acid 2093176.106 3069180.748 3395374.351 8758051.723 4706342.437 8054063.709 8303580.906 8223617.943 8151494.967 7715903.562 6406039.628 6669159.241 6163440.03 6273822.599 6331248.58 6098674.196 6125910.389 6159683.201 5598188.874 5520366.335 Curcumin II 7018012.44 1782721.496 6944781.767 1854561.436 2371873.002 6651246.999 2135450.398 1910488.89 5415073.717 1183682.942 2205263.837 1474322.088 3630488.083 1386523.322 4379150.841 3033168.066 5074640.943 1461525.857 1442503.96 1703683.154 Caffeinol 2551246.772 4400756.43 4128522.577 4023213.869 4259711.068 4410090.542 4513895.156 4531633.236 4105466.746 4360002.76 4045610.233 2575088.763 4107080.174 2902938.954 4124689.345 3831443.268 4243848.619 4225339.562 4064288.117 4269446.795 N-(Dimethylamino)methylene-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine 3823198.898 1666528.039 3760311.287 3668408.187 4183569.199 4413223.836 4638549.966 4032813.223 3879548.738 4385970.248 4024020.506 4094229.082 4764433.996 4141741.198 4336995.635 3924831.392 3676026.305 4305022.893 4580378.349 4623213.515 3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine 9647672.235 4641781.534 9068992.881 3911115.33 8607682.431 5889170.276 3053827.185 6435683.481 10502215.14 9351891.55 10093340.27 9437513.937 3656456.429 7001568.215 2649155.844 3642658.635 11933804.68 2112609.947 3744734.943 5627115.472 Glutaminylproline 1540681.986 4898225.958 2604935.064 2357594.677 2693741.048 2728574.402 3478392.62 2347141.598 1786325.207 2914086.037 1943354.679 2087929.378 3867421.082 2765364.201 2266014.465 1814298.544 6842228.373 2792774.998 2121093.24 2192796.945 Pantoyllactone glucoside 4224988.254 7740323.926 3451454.8 3943714.596 3398697.328 3969174.853 4175373.472 4249166.874 4214265.276 3133192.04 5229352.967 4255820.945 4981736.017 3422774.305 4916468.117 5007396.387 5274551.331 3282527.171 4686984.2 4594568.346 Fudosteine 4538983.666 4602628.309 4667066.114 4224234.403 3180382.222 4441597.24 3471324.027 2806398.325 4170190.637 3371174.782 3274771.072 8873365.54 3190255.043 3850395.074 4897767.808 5609406.587 3003608.575 3511342.401 3506403.322 3501740.284 Sorgolactone 4245423.591 4378536.852 5115683.137 4608291.381 5010800.599 4835545.652 4857243.19 4290850.542 4784141.009 4276637.391 4145437.725 4755892.74 3828418.425 3901347.954 4659243.79 3931818.792 3919416.433 3878799.307 3555684.507 3886553.045 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 5734957.898 8395603.369 2704352.852 3953854.095 7075216.688 3602336.032 6148770.284 4843402.991 3403138.872 3229193.013 2933076.557 2768324.51 3146345.698 3210801.509 6649454.891 3604991.962 10228041.82 2812248.322 4241406.563 3727626.921 Asparaginylarginine 3716164.561 2964284.505 2072073.928 2390792.652 3084705.975 3191384.107 2276076.796 2002507.228 3109530.803 2623693.624 3522799.129 3501978.308 3036667.665 3259757.414 3014085.29 3114459.881 1557159.685 3796555.432 2711383.022 3870079.38 6-Benzylaminopurine 791854.8366 1492873.767 3252060.574 5989514.571 9183787.612 11874184.32 14396481.26 16256246.97 16835408.32 16522011.57 6163331.861 5539775.335 6430786.822 6659743.926 6533912.433 6420261.961 6330639.045 7168188.053 7410165.98 6491517.991 Feruloylagmatine 4475551.437 6305323.533 5586550.658 5654293.227 3051334.886 5852912.321 3358613.732 2227177.03 4848717.783 3396656.813 3538717.353 15300395.51 2987523.369 3818023.527 5549644.493 8615905.643 3994258.155 4031294.655 4600429.891 4088362.928 Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate 2683509.536 1833297.12 3843402.068 10272890.24 9910026.368 9541353.791 9712135.805 9632059.257 3852109.155 9472957.502 6898439.241 7120506.575 6439076.269 6436071.696 6703948.859 6581382.515 6648867.98 6465663.817 5993367.859 5928396.116 Isofloxythepin 4184780.169 4320429.355 3928765.514 4120207.29 3711002.478 3937082.751 3518633.66 3906072.153 4024075.317 3985182.28 3995139.781 4400536.621 4114475.067 3941366.056 3445541.526 3971618.572 3261329.657 4119895.196 5250913.024 5660199.826 2,3-Dihydroxycarbamazepine 8847906.925 6070380.099 5835823.21 10352453.32 6487374.012 6585737.117 4433612.51 7218010.732 10069725.41 11497305.34 6701360.586 4723950.022 5268827.459 4439426.607 8588726.185 3999095.813 281985.3742 8314809.605 7594523.231 6518115.909 Tabtoxinine-delta-lactam 3576781.781 2683558.023 1361376.8 2106241.978 2580725.601 2858012.945 20388936.68 33452227.38 2401889.455 1727916.617 2429036.247 3052422.81 2221447.344 54802100.48 2485270.423 50338380.87 15307135.53 58075807.13 45897539.05 2864658.148 (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid 3214120.255 1701762.602 588909.6388 1865063.487 557029.5734 1535534.306 7138294.1 2829424.229 2841931.205 3217685.695 1555445.502 1826492.728 3585696.456 1040522.038 1443381.882 19142422.15 1826676.948 428353.3235 36047.61172 31288.91058 Dihydroshikonofuran 4025919.791 974421.5924 2116083.68 4222626.307 6665807.715 8853810.396 9875132.685 12231536.45 12438966.57 12368896.11 5905022.922 5626071.66 6035754.346 6352330.798 6238702.863 6513753.477 6143751.638 6905280.57 6877466.936 6641912.006 Fluorohydrocortisone 4851700.763 6499000.613 5956754.566 7422137.176 2221175.411 6939982.315 2377858.083 6945481.004 1270711.732 4985591.296 909947.0188 1501841.263 6750987.386 9090497.506 2754318.873 2715773.758 2719637.225 3433709.132 2530090.299 4879940.444 Pheophorbide a 4772967.356 6464055.445 4201475.937 3073309.85 4462160.205 4896670.671 4755015.783 4391814.117 3882584.732 5087993.447 3383814.343 2818212.162 4254726.489 5089727.565 4582446.574 4853251.805 5967439.926 5182452.65 3718356.99 5462034.695 6-Amino-N-[6-keto-6-(6-ketohexylamino)hexyl]hexanamide 3743642.048 2859422.559 2096785.942 2452814.997 3097877.207 3184134.848 2269306.126 2092953.263 3139262.369 2580038.398 3541255.572 3488357.359 3045763.137 3225876.374 3028736.77 2997359.934 2538808.817 3845260.383 2755625.903 3823492.731 N-Docosahexaenoyl Glycine 1240235.239 7811077.107 3900014.547 3542877.207 5839072.434 3922959.026 8525104.626 6668571.123 11853045.15 5749068.033 3716596.257 4495756.719 11626322.7 11000066.75 2632562.66 18682011.97 7004901.741 3138412.111 5290455.983 5547238.389 (R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one 7073985.769 5703648.258 967970.5453 3347996.788 7032292.277 7746918.35 3304243.09 764725.4114 6602473.085 4688721.702 1619786.263 7282550.8 5594993.963 7742288.705 5475656.736 6049517.809 4623091.2 7062177.169 1173524.283 8196633.849 Sapidolide A 3959412.451 5123864.044 4549041.948 4987201.262 5292949.128 4009478.388 4527356.232 4351988.148 5253408.151 4499199.487 3328981.952 4333471.742 3751725.184 4825991.83 3402623.262 5660287.732 3950708.818 3214719.428 4670963.607 4269098.928 (1R,9S,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one 3817410.963 2860388.437 2149395.556 2435801.378 3304598.693 3282627.506 2309573.138 2036266.986 3154690.415 2604417.084 3481676.636 3487205.449 3010633.96 3202572.574 3066525.935 2915468.51 1605850.628 3783154.876 2680434.466 4182062.923 2-n-Propylthiazolidine-4-carboxylic acid 1118402.938 5324253.149 7242113.686 2927274.656 43772035.49 5228190.418 13493586.6 9423973.573 5271174.515 287702.8417 1426509.6 529314.0007 477543.3482 9515576.738 937786.7531 339218.2094 7734349.124 616868.231 811286.5969 13067545.2 L-Gulonic ??-lactone 2357140.849 659381.5455 8181941.498 4672334.374 7282214.449 3854885.294 3021842.923 738510.7937 3578775.129 713223.5168 650298.4813 7525697.515 2327964.624 5913879.229 3708562.94 594398.4675 147948.4853 21630720.11 1074776.482 631794.0723 3''-Deamino-3''-hydroxykanamycin B 3990449.952 3049343.601 2043808.404 2399158.149 3458607.297 3331081.641 2356749.26 1910532.872 3204270.121 2468940.07 3571103.004 3366967.604 3116777.198 3435054.798 2950313.259 3163178.905 528472.0758 3841330.527 2557693.813 3593774.962 20-Hydroxy-PGF2a 3500418.057 4763550.576 4326865.57 4491706.386 4251665.015 4738701.11 4904033.172 4739079.748 3669292.211 4796104.772 4587774.442 4483991.256 4838393.085 4257656.498 4682480.977 3955138.45 3696721.755 4554763.584 4395035.284 4580846.467 Abscisate 4456019.975 1387835.472 4487567.764 4840461.062 3839486.657 5384893.032 3664109.817 3696892.38 5618373.367 3487083.139 6286009.714 6351629.33 1770527.931 2731752.754 6050128.133 5961834.668 427276.72 1653500.937 4404041.915 2100338.18 Quercetin 3-O-diglucoside 1943550.64 4327101.651 2109152.45 4236278.615 4469637.471 3157327.996 3377197.477 3351313.48 3506414.843 4924492.831 3344020.882 3659332.828 3977872.801 5652260.675 2656989.045 3040507.849 3438998.329 3905238.531 3780008.423 3347047.283 N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 3583422.052 4739996.847 4640516.79 4306473.549 4610322.336 5075161.364 4566832.499 4291737.255 4356159.385 4553737.381 4530532.265 4116281.135 4507939.719 4751307.119 3976191.798 3621016.77 4246700.195 4160974.168 4824832.967 4407335.508 (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoate 4008586.681 5091287.461 3773518.334 6995743.067 5696155.661 5661687.532 4914740.796 4779104.864 3535101.226 5336201.898 4244605.232 5244888.705 6746474.933 4655701.023 3414982.389 5672935.202 5636660.403 3290030.592 4725004.661 5337370.967 5'-O-Methylmelledonal 1689132.749 1024743.554 1781115.414 1391959.46 1565418.135 1636614.847 1247791.204 1622909.846 2062793.701 1566011.299 1244602.476 1110141.731 42321909.16 4372967.27 3672272.07 3203521.673 56915202.21 33544624.62 3738062.561 3582131.103 Blasticidin S 3158275.537 4387540.106 3255289.22 4956972.017 5281666.736 4798872.45 4583326.412 5075541.942 3180027.386 4630523.201 4876945.33 3443245.451 5391732.051 5205388.594 3562222.256 5378545.355 748186.8133 4084861.905 3551590.976 6756754.08 cis-Methylbixin 10049340.82 16711648.69 8884541.36 12953312.64 3109904.788 3458078.352 2644585.309 12761581.79 2014839.972 16085843.96 15546864.56 2542421.724 17796401.38 2881851.238 11922791.57 11189695.52 1358761.351 15990485.06 14554121.16 14550319.51 Irofulven 3386542.719 2625038.308 3852468.519 6103300.042 2830344.447 3640981.974 2943541.463 3088831.129 3396950.2 3856613.926 4202373.615 5599419.943 3427676.314 2214301.225 3536223.526 3602369.997 1792490.499 3123043.651 4727679.304 3505268.787 L-gamma-Glutamyl-(3R)-L-beta-ethynylserine 4022148.914 3830393.858 4126171.007 3604575.468 3289567.684 4471731.792 3662694.441 3315926.483 4068290.9 4196460.438 3271930.019 3608816.239 2327851.874 3123680.686 3294409.344 3616009.761 3044172.84 3498075.218 3195578.411 5345899.328 Fuziline 3290514.231 2524732.001 3638842.034 6091502.904 2733415.705 3570694.007 2847725.206 2966090.912 3382271.043 3760078.325 3947845.851 5502401.944 3338636.727 2090071.062 3224009.598 3240748.779 1595641.824 3043411.438 4568044.789 3621669.824 17-Hydroxy-E4-neuroprostane 2664159.356 1564872.932 2650769.443 11152285.85 1566436.273 3131132.874 3243401.223 2036726.085 13852723.41 3072997.57 2359862.333 1552982.924 2670373.062 3265960.108 2986076.687 2655787.354 2602387.253 1483683.873 2626707.607 2582438.871 gamma-L-Glutamyl-L-pipecolic acid 398158.4552 1068778.928 344235.7502 325231.7362 451515.6754 114217.8962 423993.2827 369121.5739 71870.51786 358124.4033 74401.86189 516607.3096 1036812.304 393615.9209 443941.213 550885.9681 7940564.684 75950.71416 607593.8758 421527.4332 13,14-dihydro-15-keto Prostaglandin D2-d4 5725244.384 16989978.15 2140562.405 8071865.691 7670252.84 2224807.892 7716889.443 5476384.014 2246722.467 7676160.348 1046293.989 5511578.874 6037589.976 7330949.513 2103062.826 1100027.824 5414107.597 1074411.52 695123.8671 302664.3328 4-Tiglylcarnitine 3596042.103 3691753.476 4437486.27 2520830.876 1152620.055 5549247.088 2682539.795 1984031.8 4594929.379 2773855.707 3422176.416 2559197.229 893697.064 666121.4801 782648.6264 1658226.475 3175100.477 1126353.995 3616754.595 1508388.079 Dehydroepiandrosterone sulfate 3164425.787 6309169.15 4179802.213 6807659.1 2439225.001 2761326.636 3538758.477 2068524.228 1185392.366 3474310.209 3718225.361 5819072.428 3098570.621 1967152.051 3384965.512 1471607.699 4787259.493 3444363.002 4387432.981 2853661.309 Evobioside 910615.5495 5037731.709 1473516.801 1153247.939 2093963.945 2427260.195 3031579.051 1750310.488 950656.7889 1608546.286 1037504.45 1127630.346 2972861.032 1982059.243 1826862.844 1442139.97 5168366.473 2863850.123 1410196.949 1895348.694 Chembl4238926 5330524.582 6218596.631 4036203.029 5188696.587 4518218.157 4536858.448 5369789.318 2950637.578 2997915.805 4122804.469 5115106.635 5839986.118 4371419.23 3370413.454 4515028.277 7170842.09 6299685.178 3720069.407 7056247.247 5167859.725 Coumarin 102 8552001.857 951978.1957 6824691.944 8683472.236 7231863.849 8129159.844 355467.7663 7836116.325 8707439.263 7612315.181 8455879.216 356298.2915 942591.084 9055972.714 12799935.82 12342343.96 7785698.996 6162662.7 457263.7908 9802327.459 Deoxycholic acid 3-glucuronide 4463981.957 3865180.395 4235101.896 5481206.728 6227759.683 6253172.6 6643239.426 4676564.265 5743434.455 7899995.996 4640043.15 4145356.581 2971282.697 3032438.051 2739475.441 3086891.381 2535411.869 3863984.327 4819293.351 4198128.223 Asn Ile Asp Lys 4508314.219 4147482.859 3901049.531 3508930.041 3689878.105 4471856.957 3684560.282 3888209.664 2108822.639 4248428.46 2324817.209 6065434.503 3146518.374 2504888.305 4643778.779 4544680.688 2973180.53 2103612.181 3331911.119 4253344.885 15-keto-PGF1alpha 4711930.844 5098675.158 931124.9266 4411316.229 4374418.064 3038212.14 1299083.697 3294359.185 3265848.561 4110532.563 1459401.763 5813490.031 1300475.329 6553344.96 4297682.047 1370940.51 541068.075 5558095.742 6137823.111 7976596.567 Chenodeoxycholic acid sulfate 5490132.862 922986.2773 948623.7824 3675970.055 906662.6162 4933868.428 1081330.343 973045.9621 5391446.231 2855576.982 3186263.499 5533015.06 3768127.235 951778.0223 3745781.593 1154438.837 789753.7149 1026861.053 991580.6325 3392025.738 Ixocarpalactone B 6697626.963 3257115.05 4550250.68 5831624.044 4085652.481 4753619.097 1474009.286 4135214.554 6328237.725 3970892.096 5408761.138 5997826.662 3886648.097 3983210.47 4047993.694 5828194.929 2966804.61 3339177.987 6176234.511 4712973.27 Docetaxel anhydrous 4808914.338 1714648.415 2277746.478 4869475.86 6752221.454 3981719.094 3656235.614 3795773.932 7414366.329 4903975.62 4756908.755 4534904.166 3852150.336 5658344.207 3495361.765 4709611.871 2443855.46 2045713.554 4223981.545 7273360.113 14-Eicosatetraynoic acid 2101103.609 6399009.125 4358184.761 1867324.574 8708273.34 1660197.529 5606796.791 5589642.513 3225751.39 5186039.641 4035366.007 1635263.06 4382183.195 6335598.148 3976616.06 8785892.165 10996269.01 11121499.83 7428386.983 5497588.155 (8R,9S,13S,14S)-3-Hydroxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthren-17-one 1976983.796 3154217.916 2700091.381 11399380.4 2210308.011 2354794.675 6025811.726 3053109.828 23209938.13 2315794.044 11131658.59 2991218.359 2959236.611 7709323.815 7209695.579 3851048.525 4212756.335 2978638.57 5093528.375 6733416.743 3,5,5-Trimethyl-2-cyclopenten-1-one 3175204.334 5624796.006 3574014.199 5003396.258 3745184.619 3830891.326 4209178.243 3777122.054 2746841.909 2667498.404 3545426.624 4987356.663 2864355.544 3789118.711 3297604.58 3438088.609 2806844.054 2544593.327 3638473.835 2563359.613 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 4740132.687 10001378.98 2641630.1 4387180.197 4365297.962 4661217.634 5408291.072 3121603.372 3045271.996 3503173.983 2649689.759 3857927.57 3991760.509 3256401.208 5721969.786 4508642.6 6053065.591 2022718.876 5108216.763 3092082.556 Sambutoxin 5769795.722 3634251.031 4148587.093 7007613.068 3039917.952 4429836.922 4315129.525 3631282.311 5789442.154 3608020.261 4959442.884 4815323.531 3125090.812 3983210.8 4529914.792 4022491.073 1960765.526 3018697.842 4833568.427 3691341.55 Neoandrographolide 12717548.45 18068179.82 4029248.85 3604434.567 3322647.797 2321306.553 22233961.84 4239337.678 10695262.29 3679152.113 6980375.586 10441669.73 16149002.63 3283942.09 4382636.932 3307086.069 7881823.13 3861492.096 5517574.798 2352337.226 Vinaginsenoside R12 2905590.894 8665184.59 5001997.404 948057.5049 8844277.403 1054599.888 1732786.57 5904151.827 2423500.227 793380.9731 4355442.666 2754518.39 4655217.675 773595.1085 3871992.871 875692.605 1037294.06 561784.9901 994388.8107 1774202.327 Cyclooctatin 2143539.776 3106827.083 2133001.646 3543488.675 17203312.6 6590964.655 36532119.08 13137324.15 51316564.62 60740125.63 27141520.61 26201495.89 34052628.34 35960273.25 35569532.11 36684070.4 43607427.65 46487076.97 44458817.37 41489483.26 Hydroxypelenolide 3765234.567 3079611.681 5017382.08 4725448.775 2065430.302 4572174.945 2927600.132 1758098.624 3215342.532 2964251.909 3816633.49 6142654.04 1842228.269 1506430.236 2617649.133 4703721.922 2113333.645 1523636.051 4163541.912 3166724.009 17-hydroxyprogesterone caproate 2357144.931 4160408.302 2189677.876 3535017.472 2745776.617 3664635.146 2437584.39 2529955.948 3951557.631 4496453.142 5246025.879 4079184.903 3854481.618 3147451.844 3690860.029 5726699.937 3668079.701 3852905.752 4055661.235 5870012.115 SM(d18:1/LTE4) 1074445.688 4196480.534 10080337.15 16593367.27 14654471.14 26927917.55 21927033.68 44435663.38 30890869.79 21481743.69 5066097.295 5866232.167 5286492.314 6356280.547 6337193.542 7243794.659 6113501.319 7289972.174 7684672.278 8268272.472 1-Cycloheptyl-1-(9H-fluoren-2-ylmethyl)-3-(2,4,6-trimethylphenyl)urea 3418929.125 1284172.5 2856365.745 3007018.229 3443980.231 1506988.737 3922717.386 4155435.997 3123603.766 2257188.481 5161708.066 3586964.346 4797461.73 6144331.416 6361451.949 5732830.838 4734710.621 5709182.164 8447029.524 8020829.572 (????)-trans-Nerolidol 642223.4946 1260922.739 1583398.725 1426448.148 1849017.394 1174810.835 1666277.361 1413393.978 720743.9377 805893.1141 989192.807 1050480.077 618305.2957 1022017.826 835396.3908 1261013.894 892836.8524 657327.6638 922916.0263 682044.0995 PC(22:3(10Z,13Z,16Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 3569971.504 2900402.835 4879151.245 5138069.338 1834663.376 4265340.222 2874743.653 1420471.444 3407747.867 2691452.942 3948271.869 6380887.863 1852777.849 1260905.612 2301248.882 4986858.206 1634365.354 1206436.667 3934211.313 2905234.394 2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol 1699037.864 4334572.123 2052655.993 2389849.92 3112921.726 2702594.338 2359276.37 3424270.965 2309536.54 2593049.199 2163464.317 1916728.019 25427.64206 2783264.276 2429906.225 2100747.326 2234303.852 2434717.261 2898837.955 5584313.168 20alpha-Dihydroprogesterone 2240887.374 4487405.661 2415868.751 2168429.677 7771302.474 5193873.385 343582.6389 3797597.089 2643359.036 2839422.062 2311257.075 125948.3049 1531883.845 37972046.95 46712.56251 48136.83471 843026.1413 71493.03237 3465801.982 10511163.55 Pirmagrel 3594527.786 4157275.919 4815586.516 6827685.691 5103270.673 5719435.78 937328.0721 3155509.081 11152752.07 1272948.162 4235338.867 3548210.987 3716335.03 7496333.596 4267524.917 3114733.22 3374643.443 3679567.139 3115731.884 3015257.06 Octadecanedioic acid 2684299.749 14384135.45 4222233.106 4229943.503 31292360.45 3286290.515 38743814.94 104392748 1974720.615 1402836.842 3868076.397 5887325.283 13073090.68 14935002.09 2285094.945 4658770.83 675734.7353 33425608.4 2678025.996 2355345.464 Gramicidin S 2961137.774 4259986.514 458584.2443 79407.85753 1499884.403 1197276.845 101150.0521 3132886.481 5898045.374 443218.356 3199379.426 3834501.501 3161888.97 3266514.921 6092802.709 5139985.87 1985668.983 3300857.227 2712992.927 5704630.44 beta-Alanyl-L-lysine 6599161.886 5603684.65 5269043.75 5871598.568 4869840.131 5626553.571 5269511.429 5990141.155 7207861.086 6314794.068 5536014.089 6552099.58 3927074.897 5768401.357 6607651.751 7087768.436 2282393.946 6022376.732 7303903.859 6437641.044 4-Hydroxystachydrine 400318.3169 461304.318 3163080.007 14954817.68 1102095.776 1766165.9 7142564.921 162218.6476 8750155.876 1475012.044 4541492.245 1923771.637 81904.57475 80950.02736 2114949.459 2937453.407 320667.1337 1552516.493 3290583.138 1233574.173 7,8-Diaminononanoate 266225.6943 573228.9464 1141092.275 2311902.341 14869683.71 24883456.73 33590994.48 36969993.14 34490444.7 22044351.1 4097698.115 5907517.373 6496426.912 6764150.007 7005645.286 6404076.553 647179.4077 7418328.507 6932088.736 8385116.701 Deoxycholic acid 6604707.023 5698302.211 5255023.265 5880280.108 4905734.985 5773994.281 5343445.729 6021894.561 7380023.816 6521851.224 5740737.892 6431153.552 4020581.251 5782432.353 6639461.008 7199531.892 2228968.273 6208105.826 7580266.328 6498820.345 PA(21:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 6620623.132 7932892.891 13402185.7 19006008.84 20692040.78 30476960.04 24654376.73 34825230.68 36631972.61 22218705.48 4900287.492 5598353.571 5439961.125 6079954.406 6311653.733 6774308.867 5990093.279 7056765.394 7043836.177 7409580.574 2-(7'-methylthio)heptylmalate 542297.8832 2407775.657 2221812.012 2791568.433 4636385.403 669169.8976 3467589.902 5409679.254 3143997.472 582293.5191 552772.1545 2786734.013 3435150.773 3948127.593 4421869.598 4477855.244 7927455.783 607467.9263 555569.7135 541070.5893 Pregnanediol 6820164.115 5618871.951 5069391.642 6270241.098 4908333.75 5920763.34 5487961.654 6403682.719 7210486.687 6721709.912 5430900.716 6856418.116 3816396.173 6077017.149 6353824.022 7544140.654 1949846.861 6428024.814 7463543.639 6741192.11 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one 2011088.571 2133522.819 1970456.507 1909162.661 2085242.775 1927555.464 1959311.55 1916659.513 1951482.837 2059268.875 2362593.565 2285789.796 712606.6574 5521413.25 2206158.276 2349770.335 2356303.157 2342757.179 2392109.033 2499531.737 2,6-Diisopropyl-3-methylphenol 3611939.446 6106865.743 3571968.543 4382768.077 5460083.154 3409916.071 3850045.147 6486030.012 4838476.593 5394645.594 3518873.077 5857454.01 2908457.051 6794089.888 4297674.257 3843396.224 3918398.195 2809197.922 3683272.463 3748282.357 Humulenol II 899534.5889 1260108.72 11741166.42 23744760.71 24327286.07 36081300.36 29301624.57 42726046.19 44549899.55 27112362.94 5214286.49 5935349.724 5252122.351 6417952.6 6184334.376 7579669.252 5968988.912 6999751.849 7421209.28 8408107.185 1,3,5,11-Bisabolatetraen-10-one 4836215.539 3911299.682 3806088.168 4839150.274 6869749.03 3537110.072 4618351.466 4133900.825 5412622.619 3758648.498 6387120.3 4274538.309 3604272.746 4736920.002 5087949.453 4923497.366 2645583.713 3293788.303 3466719.02 3332529.946 7,10-Hexadecadiynoic acid 10167426.28 6300117.328 2363388.597 6623527.303 2946972.71 1919899.476 1827264.771 2194942.533 5710254.677 5911107.163 3947148.859 6333528.779 3913047.19 6899540.481 3076166.367 4784067.855 4001800.419 2496067.313 5098139.796 3867609.518 Muricin D 4433510.297 3947939.138 2823606.384 4590894.451 5696321.342 3061163.545 4201600.689 3105738.953 5301216.575 3053114.39 5757646.794 3968489.919 3288660.478 4378532.902 4277915.232 3951492.155 3320776.2 2680116.13 3211462.264 3141784.338 Cyclohexa-2,4-dienylmethanol 2190239.673 4336442.551 2198376.583 4470040.677 4696557.411 4779647.088 4527848.733 4506664.693 2036073.578 4632843.518 4559828.354 2516071.35 2379027.313 4437266.219 4197098.158 4366725.965 4136411.348 4310903.73 4252965.966 4403869.805 2-Aminoheptanoate 3558169.088 4491298.854 4379832.067 4243487.07 4437250.733 4858288.629 4506998.11 4763985.015 4105039.122 4283063.213 4302457.813 4170688.088 4447339.597 4705702.743 4364776.375 3758410.376 4069090.351 4429255.844 4317978.613 4512802.955 Biocytin 8688476.759 2137238.788 1698255.841 5571661.493 92174.45992 1253954.509 2061189.022 258119.5511 4999753.934 914948.2665 2331191.569 4991893.907 1749522.934 233556.9083 1493984.797 2098809.297 78962.4639 802520.7631 3144450.405 1625908.907 3-Hexenal 8889613.364 2745613.512 3371145.142 5970922.967 3043926.123 3228707.827 3604402.364 3092911.675 10136905.07 3799455.892 4326808.01 5653356.774 1848299.317 4197028.453 3979654.351 6152571.159 6682776.339 3894982.075 4237733.987 4558753.105 D-erythro-D-galacto-octitol 18160582.43 398991.7286 517134.5787 8626179.15 406172.9787 429926.6151 667202.3882 308632.9891 7405082.053 318102.4728 6195963.545 8187942.31 438669.8951 368803.6846 4320053.949 5654186.052 436288.1352 2458357.737 514034.8083 454794.1654 1-Pentanethiol 3694938.679 4535007.347 4591775.769 4408963.959 4446241.216 4701198.93 4223714.827 4696025.977 4004249.074 4646307.78 4314743.617 4083782.601 4278355.155 4555744.145 4216958.839 3837483.822 4045152.076 4154236.1 4128483.621 4342884.072 (3xi,5Z)-1,5-Octadien-3-ol 4773523.376 6646406.196 3479463.118 2673950.255 4222281.715 3966782.276 4287875.785 4319790.25 3543403.939 4641885.751 3084141.73 3093071.248 4900083.492 4902905.828 3911308.503 4200433.809 6431814.325 6923530.076 3087277.066 4443257.41 cis-Linoleic acid 12421556.05 4921679.682 4158463.998 6153367.309 3496740.211 2977262.307 5194899.314 4242489.456 5619812.936 2924380.345 4556105.253 4277549.742 3714568.718 4330764.223 4737033.867 5107552.497 3072863.795 3293334.916 3360782.078 1554056.277 D-Urobilinogen 7525322.497 5809370.393 4738061.072 9609219.572 4047367.018 5920084.617 7244125.91 5378669.837 7277387.549 4069832.281 4344987.696 5575939.112 3209940.01 5299588.148 6031030.567 9236127.252 2852757.55 5022403.708 5620232.204 5220441.76 Trimethylolpropane trimethacrylate 4516027.7 4840595.748 3657308.303 6645763.89 5485577.349 5044769.899 4497215.807 5061475.357 4274475.367 5620867.346 4443223.194 4912270.475 6772358.408 4492825.602 4090350.509 5906717.078 5572622.562 3436169.856 4901537.196 5470721.42 Cyclopentanol 2444532.551 6130051.384 1417809.82 2126202.644 379652.0979 496116.358 1893200.378 2697287.529 2774735.373 1681116.889 1303722.711 1761247.334 2482162.817 573083.2992 1690903.055 2084753.751 8308212.243 2202782.812 1136939.409 5040486.874 Cyclododecanone 1300937.796 1207339.141 5284863.964 5118319.818 1052060.734 1072709.518 1056362.417 3323571.971 963087.2722 945319.3278 932303.0558 937518.8864 471435.8023 1775694.643 886253.8308 1027121.514 15294496.68 817552.1466 1514237.778 879806.9464 Norecasantalol 13312000.04 2011896.238 2203346.672 4863494.181 2348877.744 2146830.31 3707868.053 1765465.841 8720235.381 1806644.255 4838311.521 8235829.92 822294.7358 1403196.356 5675877.199 4852852.874 178489.9883 4212435.75 1926622.841 1934822.631 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 346610.9788 268143.9293 259210.3001 190822.7891 160137.8398 197001.6461 152731.3397 141191.1875 283965.4005 162916.3809 172215.8942 408046.0649 173982.2791 194007.1639 178137.064 228816.0984 265403.6746 220992.3419 159929.5131 171045.8028 cis-6,7-epoxy-9Z-heptadecene 3751125.586 4320286.203 4632203.152 4213305.243 4616407.487 5583433.37 4436138.567 4844235.917 4515211.041 4245229.723 4056463.81 3898710.839 4101227.748 4590299.36 4138370.001 3885603.199 3811997.594 4117557.964 3517581.74 3977421.964 N-Myristoyl Glutamic acid 3040675.488 3987929.126 3261966.895 4880889.662 5093221.956 4726584.724 4235589.715 5024329.941 3011748.131 4768623.859 4203443.645 3228728.873 4534770.957 4203713.856 3430120.707 4589882.33 4044446.736 4259925.252 3454654.764 5735334.027 (E)-3-Hexen-1-ol 25306304.09 1240161.206 951496.6942 2655405.765 1448216.781 910945.3238 912995.5489 1038473.474 6936093.765 958811.9055 4304114.396 6867662.559 11642.97966 1231136.882 4346062.705 4343714.025 578504.6684 3657596.76 2033892.751 631652.6495 (S)-(-)-Perillyl alcohol 4854253.439 3968523.919 4453062.16 4403323.659 2562609.481 3485202.155 3675345.728 2558925.719 5173357.172 2530173.672 3485401.414 6026705.089 2978630.597 3512435.832 4015546.475 3825331.234 2370509.689 2386529.349 5076693.695 2690086.762 exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 2920814.166 4023218.265 3172069.049 4299679.718 4995850.776 4376109.719 3648140.775 4692907.788 3059761.316 5053493.656 4599146.75 2779952.893 4419133.297 4325088.632 3394171.193 5226073.586 4354506.357 4778198.993 4130400.3 6479363.313 Ectocarpen 3367691.011 3743439.183 2952952.261 4479362.194 3944411.378 3542582.682 4888259.488 5088752.678 3885473.95 4275837.45 4190113.521 3766189.33 3232057.581 6547413.51 3523699.004 5628590.94 6481244.639 4350322.849 5250487.617 5634238.498 1,3-Diisopropylbenzene 4408258.001 1212570.267 4690358.423 4912575.759 2860831.393 3463916.886 3239012.829 3043027.295 2286249.079 3768467.849 3589139.52 1518228.499 1521796.4 1369447.917 1316541.004 2706408.406 1580398.99 1873663.179 3426421.178 3637581.074 Isokobusone 4868324.701 4684140.34 3838526.146 14671654.51 14439679.36 16513896.45 14122195.13 14570055.51 9374821.09 11787398.68 1230722.093 4905891.739 6426501.305 6282363.693 4886249.437 3146633.772 3513804.712 5843423.503 4962230.342 6685476.313 alpha-Santalal 3350462.235 3506300.384 4882963.278 4766965.376 2848407.753 3124644.18 4223173.903 3838335.107 2917664.45 4318253.839 4235565.116 4004056 4015797.211 2201231.065 3017311.238 3787103.19 2236531.998 3643060.408 3717719.498 2038129.758 4-Ethyl-7,11-dimethyldodeca-trans-2-trans-6-1-o-trien-1-al 3211243.037 3123286.271 4298092.025 2829968.464 3248862.334 5707033.575 3422904.848 3340548.938 4021266.52 3142690.555 2718391.881 16315707.78 3264362.812 3346197.978 3518079.17 4026250.987 4093686.972 4407937.966 2914303.302 3305461.86 Parasorbic acid 4778162.517 3734916.217 4342053.742 4500000.752 2603449.875 3327997.203 3528590.773 2444968.845 5158760.553 2439534.841 3398271.732 5857795.622 2854346.527 3539853.467 3999871.27 3794985.145 2248766.968 2358417.545 4965348.835 2644492.24 PS(PGJ2/22:0) 6657537.307 1863856.492 1399605.493 4124358.325 1490801.211 2983432.253 1890342.5 1092369.2 9979419.308 1441121.535 4055386.683 5103359.806 1765881.901 1840316.277 4497040.82 4581719.986 2839705.239 2104913.622 3061498.676 1687950.898 Undecane 3225535.463 5181973.683 5395956 8376133.73 3354011.341 7761900.8 7383113.812 2553135.8 5058343.164 3206678.513 4093579.74 7565719.401 2775116.807 2959962.755 4530834.358 5637154.777 1932610.076 1791557.824 5070536.881 2263994.142 Tecostanine 3983625.301 6679371.89 3625615.173 4226169.59 3029210.965 4124036.361 4296944.337 2497207.457 3803253.627 2395962.82 2674818.678 3726599.768 3778290.123 3619004.215 4382396.859 4163281.87 2902265.807 3230658.418 5377092.211 3603461.232 3-Methylcyclopentene 2988870.51 2271244.817 4992713.529 2773576.13 2490006.566 5615698.855 2816887.386 3045421.065 3950230.045 2819295.676 2224115.316 22218235.91 3278248.25 3077615.81 834927.2783 3652090.722 966649.0112 4924939.574 2494034.901 3673235.069 Deoxyspergualin 9975360.26 7035149.929 10169778.41 8766577.174 532216.8532 1302559.206 6205169.918 837024.6898 10669171.95 324617.4575 7864275.78 12729521.7 1152765.844 6025322.384 8395753.679 6267221.182 887608.8978 481409.8859 9758086.145 529139.0931 cis-p-Menth-2-en-1-ol 7012107.302 6154176.404 7266474.826 6052816.309 7672390.795 7391579.221 5483443.138 7351272.396 5599610.891 6540987.184 5462128.201 4309321.235 4907300.723 4917612.59 4317380.735 4072759.326 4160690.397 5360223.977 4244507.373 5205038.788 Vitamin D2 4283658.568 3823627.754 3253164.353 3152503.469 3229812.14 4021298.46 4843965.539 3582104.362 4810302.399 3585785.953 3875582.783 4532791.189 3560197.486 3715982.45 4222645.133 3276570.074 3939675.366 3934460.678 4137754.21 4754720.871 4E,8-Nonadienal 7474544.84 7000103.654 5111399.664 6236851.823 14905185.11 4175434.35 7103565.5 5959973.113 11955872.54 7086470.44 4708215.741 5450554.28 4260367.726 4920893.985 5244498.211 7012398.312 2216405.252 14863447.92 4443746.007 5616045.328 9Z,11E,13-Tetradecatrienal 4227828.98 4911833.092 4328762.195 3971877.155 5484552.005 4044170.761 4351253.118 4740462.204 5048268.736 6184465.851 3581266.192 3487429.313 5690117.561 5291961.962 4064472.56 4047350.182 2357740.011 5681953.153 3954885.501 5279592.939 cis-Uvariamicin IB 3077243.767 3092840.599 3905016.895 5478333.546 3593022.574 4297903.72 5033976.035 2529286.668 4016379.997 2491248.356 3896779.078 5235486.415 2174875.068 2530838.061 4257382.327 4113164.667 1976057.517 1685688.039 4049439.469 1777605.185 Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside] 3395467.17 4886269.104 5417772.464 8641666.937 3529314.098 7976200.622 7397547.664 2336275.841 4990111.14 3095649.505 4134470.707 7514773.078 2535386.876 2862982.164 4767328.428 6082794.259 1985279.651 1903740.632 5142320.758 2378152.18 5-L-Glutamyl-taurine 2107529.613 3951034.669 4893654.786 2889584.798 7054352.382 12338720.9 3174668.149 4619483.165 5523156.234 5237596.875 8159690.668 5292009.064 3006884.854 3023663.445 3260753.376 3707662.966 3727372.114 6150626.371 3076050.612 3505512.232 Palmitic amide 2396447.223 3287632.648 4126816.661 3734488.093 4966851.216 2743392.583 4371039.686 5751971.473 3265102.923 4274237.264 4240492.87 5109816.447 2348837.261 5200495.172 5348836.98 2398631.019 4188889.815 3387946.521 5075653.585 5616763.204 2-Amino-2-methyl-1,3-propanediol 3328489.93 2638296.362 4245897.931 2099358.612 4246405.338 8249442.603 4809972.305 3911716.612 2356821.894 4540667.358 2847013.524 6231947.699 6521113.318 298404.4115 3801001.239 3975922.641 2804688.796 4626869.573 5210557.686 4043303.513 2E,4Z-Heptadienal 4582151.797 3845464.646 3182636.044 3013744.359 2739944.708 3432211.828 5491594.897 3057273.053 4785545.681 3628905.78 17444651.1 4335306.773 3754325.105 3494992.779 4180065.207 3263378.615 3561283.646 3329546.595 4030536.409 5538266.026 2-Ethyl-6-hydroxyhexanoic acid 3090810.564 2664375.724 2211477.288 2245943.926 3836648.431 3758433.681 4198477.751 4105420.358 819648.8955 3955065.867 3429840.395 3605568.78 3988936.179 3050781.534 3736711.817 3497044.492 1800062.092 3932903.772 3861168.521 3806855.454 (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 4687353.487 4638819.794 5404030.024 4394898.818 1661268.156 4104316.877 4456447.583 5056031.033 5907842.355 7440713.645 3756178.597 3491240.938 6294015.789 5556943.903 3891869.478 4251410.461 500622.3086 6522033.753 4105410.413 5111196.298 1,8-Menthadien-2-ol 1127637.553 1252984.449 6417891.291 4784491.311 1277262.229 11525658.1 4640936.006 1354541.463 5449391.228 1249053.224 1164317.14 5547942.879 2824383.363 1147414.592 1178575.485 1164965.434 1128424.757 1256313.137 1143414.989 1227340.412 5-Isopropyl-2-(2-methylpropyl)-2-cyclohexen-1-one 1377702.964 3734231.753 1460030.678 1381935.827 1488976.137 1462467.259 4229583.445 2854759.165 1418577.173 1567110.063 3215143.103 3196758.437 4982608.87 1459615.8 1397780.264 1487831.979 4065443.354 2508708.145 3229667.724 2485985.55 xi-5-Hydroxydodecanoic acid 4830339.833 3839851.629 6529792.138 3532197.761 4317467.922 6199258.842 3406069.977 2945355.437 3162810.757 3814938.193 2611530.295 2550078.623 2750877.281 3478992.829 3049623.098 2448501.139 4441703.313 3326768.59 3081723.4 3582405.985 6,10-dimethyl-9-methylene-undec-5E-en-2-one 6146254.112 3199408.571 6145507.264 2902496.2 5902700.855 2326772.478 5709234.255 4178981.355 3339974.179 5240667.796 6037861.321 6141714.53 8547261.522 3923898.596 12040089.32 7419255.235 3890273.465 13569125.01 7032285.052 3457884.049 Ethyl menthane carboxamide 3960196.398 4599610.967 891927.7528 1262988.602 3690456.299 4354478.827 327022.574 3283739.743 4081142.512 4438270.97 4477675.622 4084902.16 2550577.09 133519.356 4749993.57 4615247.338 1605686.073 4257996.649 1378035.758 231532.5466 (??)-(Z)-2-(5-Tetradecenyl)cyclobutanone 4394283.146 2328036.211 3269063.264 15801067.79 19872018.4 3343541.559 18998974.7 6944047.809 17405692.66 3830596.146 21590617.53 5302999.691 4926874.363 10621219.89 31743530.8 2876094.522 4212888.007 4761732.895 10142083.06 2964447.47 N1,N5,N10-Tris-trans-p-coumaroylspermine 3002283.697 1535748.389 2962230.898 11588844.38 3777491.153 4697662.638 2453588.232 4851427.866 4091949.413 2685868.841 3103920.952 4064461.296 6334862.903 7202594.536 5357281.656 3638613.869 3872873.534 3041195.581 3206205.508 1805623.745 cis-3-Hexenyl phenylacetate 3514159.091 7726776.447 4564052.787 4457279.923 4608861.947 5802498.353 5837611.934 4142123.099 4098264.71 4541542.152 3774230.141 4399277.794 4685682.583 4661584.356 4346447.909 3705017.226 4417126.454 4057533.201 3838383.19 4086253.095 Retinoic acid 2770941.036 8078790.475 2820723.36 2343326.907 1565369.923 2977568.276 3112462.316 1718342.395 12059742.36 2412960.201 3639555.989 4676892.211 1984312.768 2001760.476 2984328.073 3416184.05 9171778.029 2520493.814 2096889.116 1144869.455 PS(14:0/24:1(15Z)) 3850940.332 3872788.649 3834833.346 4902835.457 4640739.01 3499586.071 4366354.976 3706558.715 3823578.974 3493426.085 3820991.545 3778112.093 3322289.138 4365245.258 4226158.03 3899936.108 3928872.077 4595090.285 3721884.297 4655674.944 (6E,8E)-4,6,8-Megastigmatriene 7502495.048 1830220.092 4872770.475 6513752.165 4172734.856 5805004.761 5059978.959 5909287.975 10201385.22 5799504.284 7200693.102 7882499.921 1741069.983 3061235.592 9728429.948 8613551.123 183617.9599 2232099.819 5536416.547 2945990.821 PM-Toxin A 1583857.541 2476626.092 1053263.106 6844580.808 2607630.943 3149605.809 3246364.509 1893312.797 3975418.77 762277.3501 2553740.036 2802936.356 2747446.004 6380390.81 6468081.423 5632389.145 1392817.785 1545766.795 713955.6761 1784879.406 5-O-[2-(4-Benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate 6155116.155 2396935.33 423576.2819 1637406.238 2321704.852 2709360.548 1760896.811 2076712.733 322275.3213 1920401.14 991417.2046 608342.1359 13851354.57 1034599.367 1348297.755 277622.7234 243591.1175 4487600.608 1891660.406 258649.6674 Buparvaquone 3474618.398 7722792.581 4626154.398 4497070.992 4472199.478 5699365.872 5920234.786 4053896.924 4139547.143 4479536.356 3801742.489 4374312.495 4759916.996 4747472.429 4536346.27 3555423.804 4636325.744 4062733.083 4042035.155 3888358.236 2-Methyl-5-propyloxazole 2115331.914 5550991.841 4620908.256 4156417.256 3785383.638 3238831.204 5201085.571 5190351.921 4194131.108 2743083.69 3873870.276 4463283.042 4105467.663 1992332.797 4023180.698 3500481.68 4888603.55 4809734.175 4576148.213 4753632.847 4-Hydroxy-L-threonine 3439029.748 166065.9729 5077313.764 7097450.746 8087804.512 3262978.181 391524.3533 156878.7955 3122318.835 221077.1459 368973.8424 10473855.68 56432.15163 3600580.458 3676002.48 219251.4827 121986.3937 4294304.002 2285315.329 259065.6958 Asp-Phe methyl ester 1301226.676 2384397.352 565953.525 9184284.522 2882065.415 3336193.201 3291565.867 1609654.156 4010233.072 160805.1463 2328659.652 2597864.051 2697243.529 4596034.229 6771366.937 5994616.438 308267.5697 272366.9474 154617.5215 1636520.84 Ala-Ala-Ala 1920629.715 3642836.683 2129857.976 2239862.936 1793819.906 2620654.224 2440578.569 1456296.236 1309201.717 1336586.176 2202757.42 1867420.043 1614610.56 4185739.407 3669302.908 2980230.253 2782905.415 1135127.715 3686276.129 1630758.766 Formylisoglutamine 2666515.981 5437434.401 3403273.561 4867182.312 3449636.843 4938859.911 7149822.01 3335977.65 3446419.092 3069713.458 1572670.32 1923858.405 240830.6085 3873400.361 739022.7789 3337630.61 2845411.485 1767171.802 3446443.185 2866169.043 Carbazole 7196175.451 3387754.797 8408169.609 3576855.977 3530230.117 4935990.415 4810008.882 1303668.584 4265481.786 4412759.127 5925043.467 5471594.053 4778093.813 4472937.213 1283507.444 4086420.925 1493176.01 4119490.527 1820200.521 4419056.981 5-(2-Aminopropyl)benzofuran 3946041.531 5309457.956 4890855.795 7700487.523 4856225.246 6336320.448 2671409.671 3511403.274 5068588.59 3734563.829 8074852.241 7168108.072 5225791.69 3113381.953 5495979.342 1286076.867 2875230.014 1431646.57 8037384.984 1443418.472 Asparaginylglycine 4934299.726 5041833.3 5568433.577 5247834.965 5234366.273 4823184.395 3786023.412 3625926.133 3016489.763 3108507.208 4297691.881 3577931.685 3508955.052 3854549.978 3365560.137 3111879.314 2853274.968 2936485.505 3301284.101 2772604.634 Gln Gln Cys Gln 4221023.134 5030647.005 5599725.721 5851550.777 6497781.139 4436648.137 10224369.81 6379949.95 12279655.35 6162292.95 6742873.54 5927588.028 3977409.186 5319483.694 4850818.918 4268063.92 5613885.066 4043976.431 4601571.568 4833272.913 Nifedipine 4467665.031 4656426.394 4343692.77 4689907.626 4590998.91 5223985.553 2825075.809 3952995.081 3545362.959 4835809.066 4967689.508 4524850.169 957697.5342 7918124.545 5814626.918 4983634.488 1503335.318 1104615.1 4537251.212 1376315.226 8-Isoquinoline methanamine (hydrochloride) 3557287.539 7781573.743 4587489.222 4834955.843 4468457.603 5524947.159 5630788.965 4013695.864 4202488.431 4906682.509 4065134.78 4467694.807 4695958.887 4921825.378 4667650.777 3575961.111 4085771.57 4197018.048 3971210.626 3747526.152 Pirfenidone 22430487.67 12972981.17 7167758.368 14845010.97 7108621.563 5348927.666 6980582.527 2044469.142 29986692.74 1853393.195 4161794.041 3808524.647 240200.9462 4802922.88 5224252.885 5324130.783 1109462.67 4631639.502 4421720.291 3123605.155 L-Proline, 1-(2-methyl-3-(methylthio)-1-oxopropyl)-, (S)- 5248367.424 4754343.829 6295090.103 5461553.683 4964919.369 4315237.923 3829953.554 3113338.88 3716073.308 3564588.368 5240799.587 4169759.39 4038980.791 4214824.82 3723596.361 3464864.88 2667416.849 3945753.378 4125496.61 3491946.623 Glucitol-lysine 11058211.48 1650920.082 5054554.994 6946468.653 5236038.129 9591849.406 10892399.17 7924616.872 15849080.27 8974811.24 4377165.437 5123879.095 2764294.391 4850763.971 7259359.808 9485352.184 3140810.209 2246638.552 9020470.677 3100144.851 Validone 7-phosphate 6878186.06 5603654.311 5791685.405 6646522.871 3754925.016 4682145.98 4078752.516 4502176.011 8015947.086 5153203.209 4465674.167 12331145.72 2952898.092 5181186.609 4533909.501 7639520.733 3566047.921 3275085.988 5692915.004 3291365.145 m-Xylene 31230767.31 1035923.031 1098320.358 2489704.899 929796.4705 1836506.103 1731781.607 1587280.659 12319444.3 1963259.203 3353726.57 5392764.59 1761809.328 2056144.122 2888905.427 3646196.469 1331156.541 3128461.038 3109628.264 2060989.903 CDP-DG(16:0/PGF1alpha) 3447916.075 4268537.557 2942975.466 3261472.755 3067847.452 3051154.738 5823306.762 3124057.769 5251764.587 3152640.581 3332333.164 3772421.755 2071047.509 17848184.55 8471342.461 5704768.641 3925931.596 3003963.258 5686782.513 3595064.375 Dalamid 12960731.88 283356.6641 361232.2295 4316296.58 2180068.119 2188126.862 2865930.391 452173.111 8246957.966 2589113.228 5695499.891 6965975.832 437267.3397 387620.8176 4675217.075 4416083.161 381435.054 4296536.094 652780.7603 485424.7631 iso-pentyl 629583.6198 3393461.247 3550249.577 2885292.422 5856371.317 2934458.473 6357154.292 4110400.323 5071291.685 624036.8011 4197279.219 2753287.154 3320362.307 2972053.304 4765364.852 757351.2134 465381.2796 426323.0637 3139277.179 548985.0814 4-Guanidinobutanoate 1861670.984 2527330.352 2329578.488 4115289.661 2844418.414 1800084.921 2524520.854 2881455.596 2848263.135 3210231.584 2175138.56 3036730.571 1664555.063 3406953.006 2494689.118 3381945.793 3569045.021 1617231.414 2282584.991 3073618.235 2-Hydroxy-cis-hex-2,4-dienoate 1168333.928 537591.9813 906976.3445 897419.9532 897826.8889 511678.8463 5079050.308 638190.9385 10547173.89 796359.3173 1249622.296 17126203.77 962849.8258 3639052.02 944338.9802 12710215.07 1344903.664 928089.8132 8377696.648 436290.2471 Hydroxyurea 2885351.556 2705042.059 3082875.481 2588282.919 4134182.869 2749010.673 3899992.848 7738745.216 10021371.8 4597925.181 9531801.636 4926464.636 12010695.74 9006182.203 6801986.681 4416546.373 2422568.959 5322970.156 3918770.951 4504413.445 (2-Isopropyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone 12333898.31 33526939.14 3208038.363 4595654.188 4087083.588 61828061.15 3277665.435 2744175.662 7967019.993 1939654.723 5691204.327 7069220.94 19757770.56 3247014.563 3760851.115 5937011.798 12533559.62 2271103.446 3696415.827 2280633.249 (R)-5-Diphosphomevalonate 3646700.354 4083648.251 5586478.868 7918147.617 3541785.324 6950858.544 6358388.407 2958239.691 5001914.721 3384708.037 4255942.334 7005662.194 2477395.047 3036792.736 4531001.141 5771622.973 2140679.94 2181834.559 5223069.081 2585881.396 2,3,4,5,6,7-Hexahydro-7-methylcyclopent[b]azepin-8(1H)-one 635720.4836 3741411.142 734177.0069 5923186.472 1652526.473 860082.2644 4039475.066 859352.2762 1168272.815 4598773.059 3357696.396 6372667.85 3310882.12 3457457.749 5545266.619 999075.002 2364022.991 846468.7862 905920.137 799191.2557 Dihydroclavaminic acid 835520.8303 638035.9634 535144.9865 603094.8669 362221.0511 185970.2558 850422.9495 866758.8774 878716.8233 680270.4428 1083659.385 1279471.385 925656.2124 597912.5327 436784.7296 1428134.599 266798.4092 869194.9459 474622.0552 1055369.763 3-Indoleacetic Acid 5482845.392 3499249.344 4180486.771 4042200.105 3979233.814 3807125.779 3906461.279 3626445.012 3993195.049 3066407.507 4558080.345 4042234.848 3723742.996 4207334.99 934575.2573 3993726.176 3890295.889 3788305.399 4176379.572 4331910.974 (R)-Lipoate 8208868.862 4821390.202 5898591.61 7985266.918 6027206.794 1418761.559 4759454.958 7654736.574 8243586.455 6323116.837 6594351.122 5909854.383 922611.3243 4636766.35 3901549.917 8831981.176 5724639.185 4386122.664 853251.1121 3820349.809 Tanshinone IIA 306023.3246 4814178.692 351651.4264 331131.5782 1626298.254 1805172.153 2535152.413 2128873.296 369740.6321 2256286.768 339260.0032 247484.7208 2622137.751 456803.5315 1391057.817 427848.633 5224323.566 2202635.423 1467773.109 2171232.355 Caprylic acid 2885566.796 3305455.855 5876161.278 7986701.733 3356903.019 6882456.302 7403426.707 2118322.932 4500090.419 3329632.319 4639527.677 7699752.054 1539642.515 2740873.319 4856611.164 6543034.782 557993.9408 551372.328 5185129.791 1702374.961 His Arg His Trp 9686220.987 11418709.33 4913625.913 6863025.223 5336536.707 4729864.285 7088380.725 5410792.887 7110346.593 5042608.293 5023122.976 6977751.286 5544888.782 5919097.409 10452512.96 10121395.74 5715712.309 3790155.918 7646125.419 5275291.276 Coumarin 30 6753894.86 5111336.85 2479783.418 5367181.556 3127242.88 4038026.365 4641393.301 3581025.879 5132901.457 5419353.367 3816094.897 4573254.444 2728577.405 2201245.086 4825322.864 4583102.863 6392051.076 3186202.156 3198804.936 4628924.027 2-Amino-3-methyl-1-butanol 3511939.263 1161127.254 2084980.132 3257248.724 1882371.955 3041780.196 9942891.996 2639781.795 12058514.09 3294462.733 6273308.651 7395165.064 3423269.671 1795749.767 4537575.286 5672772.764 4476760.905 3795758.752 1939671.443 2313223.333 3-Amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol 3040503.408 3637698.913 3966946.389 3874390.302 5862278.083 4684771.012 5870933.536 5853168.8 5501459.335 5836350.734 3506010.076 4572761.273 4716952.204 4642070.078 4407647.603 4291278.788 3899623.065 4218252.283 3621263.311 4679064.241 2,3-Dihydro-5-(3-hydroxypropanoyl)-1H-pyrrolizine 2090533.346 4710723.308 2976490.399 1445208.929 2739675.359 2733724.536 1724133.953 1800613.128 1942368.347 3153556.66 2457365.441 3838286.048 1836116.757 1913195.382 1491244.926 2440398.372 4197022.109 2035457.199 2206216.075 1795340.861 Shikimate 3-phosphate 12622966.15 7930089.696 8542732.795 13025205.35 8643815.908 6958111.259 9238403.826 8055949.833 14059748.37 7940256.372 8867957.505 10839140.07 4741504.124 8074948.77 7642693.397 9838139.08 4172088.589 4650387.359 9440164.472 7846606.186 Mepivacaine 8191834.739 5417839.38 8214703.97 7751416.434 8411125.713 8549049.652 8122695.747 8154544.642 7614627.769 8073530.765 6294122.215 6177734.635 6786321.953 6246669.006 6268949.627 6539239.687 6575929.554 5979000.217 6236255.316 5974735.035 PE(20:2(11Z,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) 10832672.09 12688757.39 2610177.085 7407697.012 2781052.776 4717909.163 7187491.64 5847361.063 8061172.805 5583974.148 5395099.409 7765839.761 2683063.988 5907918.692 11572072.8 10216704.27 3277382.375 3530651.734 8316556.886 5732111.361 4-Hydroxy-5-[[4-[[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-3H-1,3-thiazol-2-one 5455391.684 3449637.362 2747153.627 5809166.882 4246790.314 3749162.123 1369830.783 826305.7436 6989831.702 3520288.619 2266933.623 6395550.935 3757916.252 4258192.453 4113625.289 3646308.786 4572661.587 2090835.826 3439552.492 10358543.28 Pectenotoxin 2 7828024.877 3958495.92 6000205.242 6543081.922 3681415.725 6995422.023 4514124.898 8034627.21 8033423.885 7429242.89 7756559.538 7183407.877 7262604.207 3582744.325 4718376.771 4238164.517 2001928.8 7091908.046 3798894.842 3177888.999 beta-santalol 3541071.99 4068743.042 6505369.738 8438256.556 9353952.569 9714660.988 9543587.419 9041850.473 9482435.553 9219965.316 7131818.24 6378704.901 6464827.493 6213213.851 6201423.304 6034920.476 5334625.561 5776519.627 6016907.196 5248203.492 L-Furosine 6825275.198 2333679.494 3214069.253 5509128.453 1903457.429 3196913.806 3307571.72 3126209.349 6205828.743 2939088.298 3387267.529 3725811.734 1644379.06 2938854.591 3690091.38 3799922.085 252620.4014 2647054.521 3692914.689 2696483.104 SM(d18:2(4E,14Z)/6 keto-PGF1alpha) 2750969.864 7037112.98 3049930.922 2730184.172 3726084.982 3781776.206 4196343.296 3332117.719 2890377.776 3592354.539 2979680.046 3189530.522 4422637.123 3645729.295 3335846.945 3255034.481 6145485.361 4073327.12 3461378.048 4756880.03 11-Meo-fes 4556390.947 4001431.596 4277629.777 5477459.94 3135907.585 4286401.837 3734027.008 3898116.67 4691706.529 3705882.93 2642944.958 3156373.403 1887126.142 4411499.228 3284366.3 3696116.363 64330.45911 3100010.131 2773943.121 2987006.927 Ergoline-1,8-dimethanol, 10-methoxy-, (8b)- 10098738.14 19671538.17 6805791.832 7167765.662 740084.4405 5634420.793 5290118.087 1245960.666 2893902.888 1131984.194 533117.9764 3624900.927 953464.8255 360527.2402 924116.8297 2331037.151 996783.0083 2532910.63 2625375.169 2320586.455 7(14)-Farnesene-9,12-diol 6988738.339 9105124.806 3694438.589 6448314.12 1680290.77 2662359.17 4960663.255 1647295.716 1216719.583 11134137.71 2413666.813 9384127.813 6395727.891 5876577.191 2939533.984 5316451.61 1800014.542 5856242.053 3105181.932 6717553.743 N-(3-Hydroxypropyl)valine 3575646.429 5400032.794 4038401.092 2503642.274 4313969.78 4006566.49 4541469.288 5557315.743 6047909.247 6144742.928 4584688.72 4175658.594 4319372.828 2627745.277 3517727.562 4151484.011 3825470.968 2339380.592 3908993.676 4228608.421 PA(10:0/PGF1alpha) 4768131.727 819503.092 19202338.97 6405778.429 764697.6353 9306699.713 8752321.542 1889806.121 7133190.844 7835749.447 1639438.619 3321479.425 2930012.91 2892429.989 2425875.114 1888532.505 263659.0596 1308818.984 3425652.842 2100668.641 Serylvalylglycylglutamic acid 4987769.465 3304278.001 3179141.193 3872781.703 3165619.678 3402272.49 3148023.308 2975591.006 8385211.593 4617049.645 3368918.208 1517984.93 2295053.13 2188710.671 3042982.034 3663492.92 1830842.227 3075973.178 2213486.691 2730034.423 5-Formiminotetrahydrofolate 1355978.247 12095756.96 715151.6187 850217.7284 5123683.182 6595236.403 1422821.962 1001918.81 767459.1453 1137537.886 6367763.847 5926939.132 9007268.16 6694988.871 1387672.984 5878926.251 12253114.06 6736406.002 5030749.265 8660159.654 Cyclohexane-1-carboxylate 7459121.395 5209579.461 7720671.713 7700512.213 8312826.28 7720376.348 7526703.032 8049014.716 7345881.228 7999773.843 6297835.678 6069954.672 6473634.802 6372650.087 6173937.142 6494169.172 6269452.84 6170881.409 6193794.012 6088212.553 Rhizocticin A 3906560.261 8184540.181 2194692.032 2489363.937 9188695.826 4814856.759 3394841.799 1840681.531 2435884.376 6288013.697 3199958.726 2168511.986 2974826.867 2429395.23 7294385.608 3301552.815 8522092.779 1765960.749 5500726.086 5983339.674 Partricin A 4684647.222 3788793.128 3823409.437 6565304.175 4056192.051 2259482.208 2527348.243 2217700.786 7144936.309 2653188.587 1719099.579 6276652.601 2475134.731 2321498.999 2068621.059 2241142.261 3460387.48 3856030.098 1827038.127 4646568.581 Cys Gly Arg Ser 3569339.704 6299136.729 3894435.297 3277861.275 4275098.686 5318515.361 4982108.541 4030166.303 3531983.117 4324172.554 3362422.795 3224063.264 4469797.661 4190198.181 3812506.436 3670937.381 5037707.777 4668087.991 3771661.211 3918091.321 Sabinene hydrate 1057844.154 5740018.957 4093794.253 956228.8986 4166284.012 4541516.482 5698890.56 5343769.016 1049158.534 4619524.857 3447072.321 903718.4687 4816190.918 4276142.469 4199738.858 4015923.53 5387398.191 5207499.471 4778106.613 4322433.33 GDP 3707061.226 2873794.295 2073725.59 2439330.208 3128048.629 3286599.264 2285550.27 1997144.432 3078725.547 2522859.051 3477089.505 3360785.63 3038978.655 3205140.312 3002017.643 2991749.867 1657936.606 3845507.49 2667780.714 3887103.42 N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide 4317478.783 3721532.164 5146425.229 5117424.506 4444864.701 4484082.306 4046411.803 4642950.281 4436314.325 4085277.405 4049031.787 3595244.604 3902378.241 4076756.339 3588339.797 3480209.362 3577381.99 3902811.956 3528202.969 3644100.421 Calcitriol 6841790.543 6413253.14 7379833.26 11840927.16 5142713.587 5309872.318 5845534.124 7510461.023 7890614.416 6902652.756 5926887.021 10245663.06 4434339.771 6098020.54 6788281.192 5990433.184 3876698.713 4607236.871 8921566.878 5909466.652 PC(18:1(12Z)-2OH(9,10)/P-18:1(11Z)) 4607057.261 3287944.417 4350012.491 5290913.386 2997918.293 3324497.455 3814824.943 2757432.852 4189835.38 2744967.725 4465487.88 5605467.418 2412532.813 3461110.858 4735209.78 4091976.852 3040432.74 2778340.749 4764646.681 4386763.355 8-methoxy-13-hydroxy-9,11-octadecadienoic acid 3462393.366 1768002.544 1547214.916 2967583.423 1507342.9 3457623.761 1209211.159 881536.0738 2478534.78 1523116.604 2027238.286 1800784.49 1933750.346 1958131.133 2314956.883 1937650.536 3398365.308 2087558.127 1576699.594 5650292.923 7-Methylguanine 2964981.612 3303450.647 1731568.275 617601.9753 766898.2691 4432676.905 3810002.333 4767118.387 5149524.345 3683203.179 1701520.573 5513950.369 4000310.283 381769.0687 5858798.375 2831228.842 2869292.217 2064348.369 1757411.107 1176209.255 C17 Sphinganine 5687918.667 5585363.233 5154337.946 4944352.003 4537653.909 4537634.848 4382761.824 4573708.923 7207286.436 4413612.261 3810905.006 6308912.2 4889434.002 4493238.148 4860331.385 5421119.352 4231783.467 5552935.639 3527885.809 4815930.706 Androsterol 400485.771 49879.76204 3099257.659 575375.8292 12238390.24 3202771.349 5072245.925 4111302.213 5627084.242 44895767.59 3088132.29 19288869.81 2924411.8 19819690.35 245918.4885 5630833.53 3794442.618 4621160.211 6455616.743 3743589.331 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 7713469.381 5300727.085 7817395.065 7900519.392 8377391.109 7828263.221 7593468.515 8040147.028 7448970.512 8063955.028 6360652.509 6122838.218 6301914.439 6208455.047 6177158.823 6392096.419 6311910.634 6014578.206 6148893.061 5986445.613 PS(18:1(11Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 3395716.993 6851726.16 4092963.483 3543765.56 4473940.338 5052220.903 4883448.387 4157967.085 3642088.434 4862230.761 3434854.451 3406355.005 5357536.333 3926017.664 3967719.012 3653062.093 5154285.439 4657336.563 3582169.686 4206497.811 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one 3736323.793 2987322.727 2201153.294 2518289.679 3155738.835 3241568.453 2341346.853 2151021.365 3156551.369 2661372.728 3557301.935 3467936.083 3065764.928 3272258.276 3005419.336 3100836.601 1587910.489 3691951.97 2729452.363 3709101.225 4-(Aminobutyl)guanidine 1465992.311 6968831.003 3661094.63 3420310.248 4333047.124 3874849.959 9528353.863 6664546.511 9783877.634 3970562.888 3907289.892 2963276.156 9355298.011 8666109.612 312475.9514 16769309.83 481826.522 3250301 705351.2029 2654389.394 1,4,9-Cadinatriene 5095865.068 5808118.754 5978380.826 5586470.298 4211589.03 4127647.124 3526890.22 4514012.842 6648634.749 4061822.683 2860035.837 7373872.166 4396107.279 4062772.518 4231953.481 5345755.255 4911138.274 5441795.206 3117265.604 3457912.749 DG(8:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/0:0) 3300367.577 2441351.35 3926392.936 6297712.086 2631527.749 3740901.878 3014202.744 3197100.444 3562650.958 3925562.125 4387641.311 5609749.725 3283515.67 2142687.344 3659106.775 3822253.397 518764.2291 2894661.26 5028652.532 3598795.436 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT m/z med Squamostanal A 0.9 101.0241 LysoPE(P-18:1(9Z)/0:0) 0.8 102.0562 Linoleylanilide 0.8 102.0199 Cohibin C 1.2 102.0311 DG(8:0/15:0/0:0) 0.6 102.9337 N-Myristoyl Glutamine 0.7 103.0038 N-Acetylsphinganine 0.8 103.0398 Dihydroceramide 0.9 102.9568 Hexadecenoylcarnitine 1.4 102.9569 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 0.8 104.0355 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 0.9 103.9603 N-Myristoyl Arginine 0.8 105.0195 N-Stearoyl Cysteine 0.9 104.9535 DG(18:0/18:3(10,12,15)-OH(9)/0:0) 1.4 104.954 SM(d18:0/18:1(9Z)-O(12,13)) 3.8 107.0508 3beta,7alpha-Dihydroxy-5-cholestenoate 1.5 107.0504 DG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 3.8 108.0533 N-Palmitoyl Isoleucine 1.8 109.0297 Feruloyldihydro-beta-sitosterol 6.7 109.0051 DG(18:3(9,11,15)-OH(13)/18:0/0:0) 7.5 109.0046 DG(18:2n6/0:0/20:4n3) 0.8 108.92 DG(20:0/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/0:0) 1.2 109.0409 Eicosapentaenoyl Ethanolamide 1.1 109.9861 Lithocholate 3-O-glucuronide 0.6 111.0453 DG(15:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0) 0.7 111.0089 Deferiprone 0.7 112.0124 N-Desmethyl Topotecan 0.7 112.0406 Methionyl-Valine 0.9 112.0518 Lersivirine 0.7 112.9374 Perilloside B 0.9 113.0246 Leurubicin 1 112.9855 3alpha,20alpha,21-Trihydroxy-5beta-pregnan-11-one 0.8 114.0562 gibberellin A51-catabolite 1 113.9891 Methocarbamol 0.7 115.0039 trans-Cinnamic acid 7.5 114.9342 Curcumin II 0.9 115.0402 Caffeinol 1 114.9901 N-(Dimethylamino)methylene-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine 1.1 115.0402 3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine 1.7 116.0508 Glutaminylproline 0.8 116.0355 Pantoyllactone glucoside 0.9 116.0719 Fudosteine 0.7 117.0194 Sorgolactone 7.5 116.9274 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 0.9 117.0559 Asparaginylarginine 1.5 116.9073 6-Benzylaminopurine 0.6 117.9284 Feruloylagmatine 0.7 118.0229 Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate 7.5 117.9282 Isofloxythepin 0.8 118.0511 2,3-Dihydroxycarbamazepine 1.3 118.0413 Tabtoxinine-delta-lactam 1.5 117.9106 (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid 4.1 119.0505 Dihydroshikonofuran 0.6 118.927 Fluorohydrocortisone 0.7 118.9987 Pheophorbide a 0.9 119.0352 6-Amino-N-[6-keto-6-(6-ketohexylamino)hexyl]hexanamide 1.5 118.9043 N-Docosahexaenoyl Glycine 1.6 118.9927 (R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one 1.5 119.9077 Sapidolide A 3.9 121.0299 (1R,9S,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one 1.5 120.9013 2-n-Propylthiazolidine-4-carboxylic acid 3.6 123.0454 L-Gulonic ??-lactone 1.3 123.0454 3''-Deamino-3''-hydroxykanamycin B 1.5 122.8985 20-Hydroxy-PGF2a 0.8 123.9495 Abscisate 0.8 124.0076 Quercetin 3-O-diglucoside 0.8 124.9916 N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 0.8 125.9466 (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoate 0.8 126.0198 5'-O-Methylmelledonal 4.1 126.9052 Blasticidin S 0.8 127.0515 cis-Methylbixin 0.8 127.9436 Irofulven 0.8 128.0353 L-gamma-Glutamyl-(3R)-L-beta-ethynylserine 0.7 129.0193 Fuziline 0.8 129.0389 17-Hydroxy-E4-neuroprostane 1 128.9597 gamma-L-Glutamyl-L-pipecolic acid 1.3 129.0559 13,14-dihydro-15-keto Prostaglandin D2-d4 4.1 130.0864 4-Tiglylcarnitine 0.7 130.0229 Dehydroepiandrosterone sulfate 0.8 130.0397 Evobioside 0.8 130.0512 Chembl4238926 1.2 130.0875 Coumarin 102 1.3 130.0593 Deoxycholic acid 3-glucuronide 0.6 130.9838 Asn Ile Asp Lys 0.7 130.9988 15-keto-PGF1alpha 0.7 131.0617 Chenodeoxycholic acid sulfate 0.7 131.0351 Ixocarpalactone B 0.8 131.0464 Docetaxel anhydrous 0.8 131.0828 14-Eicosatetraynoic acid 0.9 131.0351 (8R,9S,13S,14S)-3-Hydroxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthren-17-one 1.1 130.9578 3,5,5-Trimethyl-2-cyclopenten-1-one 1.2 131.0829 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 1.2 131.0716 Sambutoxin 0.8 132.0304 Neoandrographolide 0.8 132.0416 Vinaginsenoside R12 4.3 133.0663 Cyclooctatin 0.7 132.9004 Hydroxypelenolide 0.7 133.0144 17-hydroxyprogesterone caproate 0.8 132.937 SM(d18:1/LTE4) 0.8 132.9004 1-Cycloheptyl-1-(9H-fluoren-2-ylmethyl)-3-(2,4,6-trimethylphenyl)urea 0.9 132.9208 (????)-trans-Nerolidol 0.7 133.9919 PC(22:3(10Z,13Z,16Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 0.7 134.0178 2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol 1.2 134.0473 20alpha-Dihydroprogesterone 1.3 134.0613 Pirmagrel 4.2 135.0453 Octadecanedioic acid 0.7 135.0187 Gramicidin S 7.5 134.894 beta-Alanyl-L-lysine 0.8 135.0301 4-Hydroxystachydrine 1.1 135.0313 7,8-Diaminononanoate 1.4 134.8945 Deoxycholic acid 0.8 136.0334 PA(21:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 0.8 135.8949 2-(7'-methylthio)heptylmalate 1.7 137.0246 Pregnanediol 0.8 137.0343 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one 1.2 137.0358 2,6-Diisopropyl-3-methylphenol 4.6 138.0198 Humulenol II 0.8 137.892 1,3,5,11-Bisabolatetraen-10-one 0.7 138.9709 7,10-Hexadecadiynoic acid 0.7 139.0402 Muricin D 0.8 139.0263 Cyclohexa-2,4-dienylmethanol 0.6 140.987 2-Aminoheptanoate 0.8 140.9759 Biocytin 0.8 141.0671 3-Hexenal 0.8 142.0512 D-erythro-D-galacto-octitol 3.5 143.1079 1-Pentanethiol 0.8 142.973 (3xi,5Z)-1,5-Octadien-3-ol 0.9 143.0351 cis-Linoleic acid 2.6 144.0457 D-Urobilinogen 4.6 144.0456 Trimethylolpropane trimethacrylate 0.8 144.0304 Cyclopentanol 0.8 144.0668 Cyclododecanone 1.2 144.0126 Norecasantalol 1.9 145.0872 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 0.7 145.0144 cis-6,7-epoxy-9Z-heptadecene 0.8 144.9701 N-Myristoyl Glutamic acid 0.8 145.0621 (E)-3-Hexen-1-ol 1.2 145.0369 (S)-(-)-Perillyl alcohol 0.8 146.0461 exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 0.8 146.0654 Ectocarpen 0.8 146.0825 1,3-Diisopropylbenzene 0.6 146.9613 Isokobusone 0.6 146.9235 alpha-Santalal 0.6 146.9388 4-Ethyl-7,11-dimethyldodeca-trans-2-trans-6-1-o-trien-1-al 0.7 147.0299 Parasorbic acid 0.8 147.0494 PS(PGJ2/22:0) 0.8 147.0664 Undecane 0.9 146.9832 Tecostanine 1.3 147.0454 3-Methylcyclopentene 0.7 148.0334 Deoxyspergualin 0.8 148.0502 cis-p-Menth-2-en-1-ol 0.6 148.919 Vitamin D2 6.8 149.0098 4E,8-Nonadienal 0.7 149.0094 9Z,11E,13-Tetradecatrienal 0.8 149.0457 cis-Uvariamicin IB 0.8 148.9915 Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside] 0.9 148.9802 5-L-Glutamyl-taurine 1.3 149.0011 Palmitic amide 4.1 149.9947 2-Amino-2-methyl-1,3-propanediol 6.7 149.9948 2E,4Z-Heptadienal 6.8 150.0093 2-Ethyl-6-hydroxyhexanoic acid 7.5 149.9947 (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 0.8 150.0492 1,8-Menthadien-2-ol 3.7 151.0403 5-Isopropyl-2-(2-methylpropyl)-2-cyclohexen-1-one 4.1 151.0403 xi-5-Hydroxydodecanoic acid 4.7 151.0402 6,10-dimethyl-9-methylene-undec-5E-en-2-one 6.7 151.0152 Ethyl menthane carboxamide 7.5 151.0151 (??)-(Z)-2-(5-Tetradecenyl)cyclobutanone 0.8 150.9871 N1,N5,N10-Tris-trans-p-coumaroylspermine 0.8 151.0072 cis-3-Hexenyl phenylacetate 0.9 150.8868 Retinoic acid 1.5 151.0403 PS(14:0/24:1(15Z)) 5.1 152.0354 (6E,8E)-4,6,8-Megastigmatriene 0.8 152.0025 PM-Toxin A 3.3 153.0195 5-O-[2-(4-Benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate 0.8 152.996 Buparvaquone 0.9 152.8839 2-Methyl-5-propyloxazole 1 152.9783 4-Hydroxy-L-threonine 1.2 153.0559 Asp-Phe methyl ester 3.3 154.0229 Ala-Ala-Ala 0.9 154.0623 Formylisoglutamine 1.2 154.0623 Carbazole 1.7 154.9475 5-(2-Aminopropyl)benzofuran 4.5 154.9476 Asparaginylglycine 0.6 154.9466 Gln Gln Cys Gln 0.7 154.9658 Nifedipine 0.8 155.0464 8-Isoquinoline methanamine (hydrochloride) 0.9 154.8809 Pirfenidone 1.2 155.0657 L-Proline, 1-(2-methyl-3-(methylthio)-1-oxopropyl)-, (S)- 0.6 155.947 Glucitol-lysine 0.7 155.9523 Validone 7-phosphate 0.7 156.0304 m-Xylene 0.8 156.0052 CDP-DG(16:0/PGF1alpha) 1.2 156.0781 Dalamid 3.7 157.0872 iso-pentyl 4.4 157.0872 4-Guanidinobutanoate 5 157.1235 2-Hydroxy-cis-hex-2,4-dienoate 0.7 156.96 Hydroxyurea 0.7 156.927 (2-Isopropyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone 0.9 157.0369 (R)-5-Diphosphomevalonate 0.9 157.0119 2,3,4,5,6,7-Hexahydro-7-methylcyclopent[b]azepin-8(1H)-one 1.2 157.0872 Dihydroclavaminic acid 0.7 158.0282 3-Indoleacetic Acid 0.7 158.072 (R)-Lipoate 0.8 158.046 Tanshinone IIA 0.8 158.0824 Caprylic acid 0.9 158.0154 His Arg His Trp 1.2 158.0824 Coumarin 30 3.4 159.1029 2-Amino-3-methyl-1-butanol 3.8 159.1027 3-Amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol 0.5 158.9783 2,3-Dihydro-5-(3-hydroxypropanoyl)-1H-pyrrolizine 0.7 159.0298 Shikimate 3-phosphate 0.8 159.0412 Mepivacaine 0.8 158.8468 PE(20:2(11Z,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) 1.2 159.0858 4-Hydroxy-5-[[4-[[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-3H-1,3-thiazol-2-one 1.2 159.1031 Pectenotoxin 2 0.6 159.9794 beta-santalol 0.6 159.8932 L-Furosine 0.7 160.0253 SM(d18:2(4E,14Z)/6 keto-PGF1alpha) 0.8 160.0616 11-Meo-fes 1.5 160.0406 Ergoline-1,8-dimethanol, 10-methoxy-, (8b)- 2.9 161.0436 7(14)-Farnesene-9,12-diol 5.1 161.0438 N-(3-Hydroxypropyl)valine 0.6 160.9762 PA(10:0/PGF1alpha) 6.4 161.0438 Serylvalylglycylglutamic acid 0.7 161.0093 5-Formiminotetrahydrofolate 0.8 161.065 Cyclohexane-1-carboxylate 0.8 160.8422 Rhizocticin A 0.9 160.9988 Partricin A 0.9 161.0446 Cys Gly Arg Ser 0.9 160.9156 Sabinene hydrate 1.2 161.0443 GDP 1.5 160.8972 N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide 1.9 162.0562 Calcitriol 0.8 162.0409 PC(18:1(12Z)-2OH(9,10)/P-18:1(11Z)) 0.9 161.9941 8-methoxy-13-hydroxy-9,11-octadecadienoic acid 1.5 161.9005 7-Methylguanine 4.3 163.0765 C17 Sphinganine 0.7 163.025 Androsterol 7.5 163.1138 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 0.8 162.8392 PS(18:1(11Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 0.9 162.9127 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one 1.5 162.894 4-(Aminobutyl)guanidine 1.6 162.9826 1,4,9-Cadinatriene 0.7 164.0283 DG(8:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/0:0) 0.8 164.0121 METABOLITES_END #END