#METABOLOMICS WORKBENCH sdasari_20150625_9038001_mwtab.txt DATATRACK_ID:329 STUDY_ID:ST000242 ANALYSIS_ID:AN000377 PROJECT_ID:PR000195 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Metabolimic Analysis of Conditioned Macrophage Media PR:PROJECT_TYPE Untargeted LC-MS Metabolomics PR:PROJECT_SUMMARY We are studying the secreted components from pro-inflammatory macrophages, PR:PROJECT_SUMMARY M1. We use a macrophage at the opposite end of the macrophage phenotype PR:PROJECT_SUMMARY as a control, the anti-inflammatory macrophage, coined M2. M1 macrophage PR:PROJECT_SUMMARY media has a <3 kD factor that reduces survival of a cell of interest in primary PR:PROJECT_SUMMARY This factor is not present in M2 macrophage conditioned media <3 kD, as there PR:PROJECT_SUMMARY no effect on primary cell numbers. The goal of this project is to analyze the PR:PROJECT_SUMMARY present in the M1 conditioned <3 kD media and compare to the M2 conditioned < PR:PROJECT_SUMMARY media. PR:INSTITUTE Mayo Clinic PR:DEPARTMENT Physiology and Biomedical Engineering PR:LAST_NAME Farrugia PR:FIRST_NAME Gianrico PR:ADDRESS 200 First Street SW, Rochester, MN 55905 PR:EMAIL Dasari.Surendra@mayo.edu PR:PHONE 507-284-0513 #STUDY ST:STUDY_TITLE Whole unconditioned medium (Defined culture media, M199),Whole M1 medium,Whole ST:STUDY_TITLE medium ST:STUDY_TYPE differential metabolomics ST:STUDY_SUMMARY Media was flash frozen with N2 and stored at -80 C. Samples can be stored at ST:STUDY_SUMMARY C until use. ~1 ml aliquots. The following media has been provided to the ST:STUDY_SUMMARY core in biological triplicates.Complete (Whole) Media:1) Whole unconditioned ST:STUDY_SUMMARY (Defined culture media, M199)2) Whole M1 medium3) Whole M2 medium ST:INSTITUTE Mayo Clinic ST:DEPARTMENT Physiology and Biomedical Engineering ST:LAST_NAME Farrugia ST:FIRST_NAME Gianrico ST:ADDRESS - ST:EMAIL Dasari.Surendra@mayo.edu ST:PHONE - ST:NUM_GROUPS 1 #SUBJECT SU:SUBJECT_TYPE Human macrophages SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 2 ms5047-2-1 Sample Status:Whole M1 medium SUBJECT_SAMPLE_FACTORS 2 ms5047-2-2 Sample Status:Whole M1 medium SUBJECT_SAMPLE_FACTORS 2 ms5047-2-3 Sample Status:Whole M1 medium SUBJECT_SAMPLE_FACTORS 3 ms5047-3-1 Sample Status:Whole M2 medium SUBJECT_SAMPLE_FACTORS 3 ms5047-3-2 Sample Status:Whole M2 medium SUBJECT_SAMPLE_FACTORS 3 ms5047-3-3 Sample Status:Whole M2 medium SUBJECT_SAMPLE_FACTORS 1 ms5047-1-1 Sample Status: Whole unconditioned medium (Defined culture media, M199) SUBJECT_SAMPLE_FACTORS 1 ms5047-1-2 Sample Status: Whole unconditioned medium (Defined culture media, M199) SUBJECT_SAMPLE_FACTORS 1 ms5047-1-3 Sample Status: Whole unconditioned medium (Defined culture media, M199) #COLLECTION CO:COLLECTION_SUMMARY Whole media CO:SAMPLE_TYPE Media #TREATMENT TR:TREATMENT_SUMMARY Media was flash frozen with N2 and stored at -80 C. Samples can be stored TR:TREATMENT_SUMMARY -80 C until use. ~1 ml aliquots. The following media has been provided to TR:TREATMENT_SUMMARY metabolomics core in biological triplicates. Complete (Whole) Media: 1) TR:TREATMENT_SUMMARY unconditioned macrophage medium (Defined culture media, M199) 2) Whole M1 TR:TREATMENT_SUMMARY medium 3) Whole M2 macrophage medium #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Quality-control samples used in the study were prepared from pooled samples SP:SAMPLEPREP_SUMMARY with a selection of standards. All samples (200 μL) were thawed on ice at 4°C SP:SAMPLEPREP_SUMMARY by deproteinization with methanol (1:4 ratio of plasma to methanol) and SP:SAMPLEPREP_SUMMARY for 10 s, followed by incubation at −20°C for 2 h. The samples were then SP:SAMPLEPREP_SUMMARY at 15,871g for 30 min at 4°C. The supernatants were lyophilized (Savant, SP:SAMPLEPREP_SUMMARY NY) and stored at −20°C prior to analysis. The samples were reconstituted in SP:SAMPLEPREP_SUMMARY H2O/acetonitrile and passed through a Microcon YM3 filter (Millipore SP:SAMPLEPREP_SUMMARY The supernatants were transferred to analytical vials, stored in the SP:SAMPLEPREP_SUMMARY at 4°C, and analyzed within 48 h of reconstitution in buffer. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME high-strength silica 2.1 150 mm, 1.8 m; Waters CH:CHROMATOGRAPHY_COMMENTS Metabolite separation was achieved using an Acquity UPLC system (Waters, CH:CHROMATOGRAPHY_COMMENTS MA) with both hydrophilic interaction chromatography (HILIC) (ethylene-bridged CH:CHROMATOGRAPHY_COMMENTS 2.1150 mm, 1.7 mm; Waters) and reversed-phase liquid chromatography C18 (RPLC) CH:CHROMATOGRAPHY_COMMENTS silica 2.1150 mm, 1.8 m; Waters). For each column, the run time was 20 min at a CH:CHROMATOGRAPHY_COMMENTS rate of 400 L/min. Reverse-phase chromatography was performed using 99% solvent CH:CHROMATOGRAPHY_COMMENTS (5 mmol/L NH4 acetate, 0.1% formic acid, and 1% acetonitrile) to 100% solvent B CH:CHROMATOGRAPHY_COMMENTS acetonitrile with 0.1% formic acid). The gradient was 0 min, 0% B; 1 min, 0% B; CH:CHROMATOGRAPHY_COMMENTS min, 5% B; 13.0 min, 100% B; 16 min, 100% B; 16.5 min, 0% B; and 20 min, 0% B. CH:CHROMATOGRAPHY_COMMENTS hydrophilic interaction chromatography gradient was as follows: 0 min, 100% B; CH:CHROMATOGRAPHY_COMMENTS min, 100% B; 5 min, 90% B; 13.0 min, 0% B; 16 min, 0% B; 16.5 min, 100% B; and CH:CHROMATOGRAPHY_COMMENTS min, 100% B. The injection volume of each sample was 5 L and column was CH:CHROMATOGRAPHY_COMMENTS at 50C. #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS HILIC-PESI (+ve ESI) A 6220 ToF-MS (Agilent Technologies) was operated in both MS:MS_COMMENTS and negative electrospray ionization (ESI) modes using a scan range of MS:MS_COMMENTS m/z. The mass accuracy and mass resolution were 5 parts per million (ppm) and MS:MS_COMMENTS ppm, respectively. The instrument settings were as follows: nebulizer gas MS:MS_COMMENTS 325°C, capillary voltage 3.5 kV, capillary temperature 300°C, fragmentor MS:MS_COMMENTS 150 V, skimmer voltage 58 V, octapole voltage 250 V, cycle time 0.5 s, and run MS:MS_COMMENTS 15.0 min. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples ms5047-2-1 ms5047-2-2 ms5047-2-3 ms5047-3-1 ms5047-3-2 ms5047-3-3 ms5047-1-1 ms5047-1-2 ms5047-1-3 Factors Sample Status:Whole M1 medium Sample Status:Whole M1 medium Sample Status:Whole M1 medium Sample Status:Whole M2 medium Sample Status:Whole M2 medium Sample Status:Whole M2 medium Sample Status: Whole unconditioned medium (Defined culture media, M199) Sample Status: Whole unconditioned medium (Defined culture media, M199) Sample Status: Whole unconditioned medium (Defined culture media, M199) 11-amino-undecanoic acid 13.1148 12.7419 7.9082 13.4809 8.8736 12.9047 0.0000 0.0000 0.0000 14-Deacetylnudicauline 21.6613 22.4299 22.1569 16.6462 21.4130 21.7637 21.9773 21.7237 22.1238 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid 14.3043 14.0914 14.2024 13.2098 13.5027 0.0000 0.0000 0.0000 0.0000 1^H-5alpha-Cholest-2-eno[3_2-b]indole 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8.8594 9.2982 4.4949 20_21_21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1_3_5(10)_20-tetraen-17-ol 12.0800 7.7247 0.0000 11.9777 11.7487 0.0000 0.0000 0.0000 0.0000 3-(7^-Methylthio)heptylmalic acid 13.3167 12.9481 12.7821 13.6822 13.7887 14.0632 14.3604 14.4755 14.7576 3-Buten-1-amine 13.7879 10.8687 9.1123 9.6831 11.7442 9.7872 6.7565 6.8465 6.9930 3-Indolebutyric acid 0.0000 3.7630 0.0000 3.7897 3.8054 0.0000 11.7223 11.5823 3.7871 4-Methylene-L-glutamine 11.3728 5.4549 5.7105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5-Acetylamino-6-formylamino-3-methyluracil 14.6404 13.9649 13.5562 14.6876 14.7820 14.5999 14.6258 14.8257 14.9523 5-Amino-1-ribofuranosylimidazole-4-carboxyamide 15.6668 14.1132 12.4599 15.4031 10.5874 8.5606 8.7366 8.8103 8.9164 5-Aminopentanoic acid 17.8611 18.2200 17.9690 17.9830 17.9307 18.0885 18.9701 19.0338 19.1603 5?-Deoxy-5?-(methylthio)adenosine 16.2746 15.9026 15.6002 15.8464 15.8452 15.3009 0.0000 0.0000 0.0000 5-Nitro-ortho-anisidine 19.9302 17.0517 16.8581 20.2953 19.2673 19.6015 20.4880 19.9992 20.1785 5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside 14.0159 12.9388 12.7061 14.0111 14.0383 13.8819 14.2116 14.4424 14.5851 5-O-Methylembelin 0.0000 0.0000 0.0000 12.8496 4.3339 0.0000 0.0000 0.0000 0.0000 5-O-Methylvisamminol 11.7908 0.0000 0.0000 13.9276 13.6564 12.7822 0.0000 0.0000 0.0000 6-Imino-5-oxocyclohexa-1_3-dienecarboxylate 19.8210 16.1792 16.0831 20.7316 19.3325 19.4082 20.4185 20.1744 20.1131 acetohydroxamic acid 16.7837 16.0289 5.1220 17.0967 16.5002 0.0000 0.0000 0.0000 0.0000 Adenine 20.8057 19.9473 19.5503 20.5396 20.9968 21.1225 21.3802 21.7041 21.9414 ADMA 16.2524 13.5372 13.9936 16.4044 15.6517 15.1053 0.0000 0.0000 0.0000 alpha_beta-Dihydroxyethyl-TPP 3.9760 11.5631 11.9177 0.0000 7.7838 8.7033 13.8506 13.8544 14.1061 Amoxicillin 12.6292 14.1906 13.8430 0.0000 13.7158 0.0000 14.3322 8.1054 13.1226 Amphibine B 0.0000 0.0000 0.0000 12.5924 3.8077 0.0000 0.0000 0.0000 0.0000 Aridanin 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11.4919 11.9310 11.7618 Azatadine 0.0000 0.0000 0.0000 12.5579 12.1701 13.5032 12.2842 8.5413 8.3001 Bispyribac 4.8746 14.2840 13.8832 0.0000 8.9744 0.0000 0.0000 0.0000 0.0000 Boschniakine 13.6536 8.9022 13.0926 13.4363 13.2974 0.0000 0.0000 0.0000 0.0000 Butyric acid 14.0076 13.7158 13.8832 11.5665 7.6840 14.0453 14.0508 13.7884 14.7394 Bz-Arg-OEt 13.0491 12.0354 12.9678 13.5804 13.3792 13.7987 13.4183 13.9357 13.3115 ?-Caprolactam 13.1155 13.4116 12.8032 12.5879 8.8362 0.0000 0.0000 0.0000 0.0000 Caylin-2 8.1741 0.0000 0.0000 11.7432 7.7214 7.9590 12.1155 12.2262 12.6200 cefoperazone 3.9528 3.8862 3.7935 11.9926 7.8596 7.9281 12.2561 12.0741 12.0668 CerP(d18:1/18:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8.4555 13.8832 9.0570 CerP(d18:1/20:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0409 14.6478 14.1729 CerP(d18:1/20:0)_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13.8477 14.4949 14.1083 Chivosazole F 15.2779 12.4959 7.8748 15.2006 15.1841 12.4246 8.1028 8.1899 8.3290 Chlorophyll a 17.5588 16.9663 0.0000 17.2159 11.5971 17.0234 5.4780 0.0000 5.7821 Chlorophyllide b 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3.8749 7.6107 7.6044 Citiolone 10.2280 4.1076 8.3919 9.5466 5.4282 0.0000 0.0000 0.0000 0.0000 Clindamycin phosphate 15.6270 15.1933 15.7054 15.6068 15.5957 15.0822 16.2854 16.1680 16.0851 Colnelenic acid 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13.5102 0.0000 13.9062 Compound III(S) 19.5806 19.3069 19.0761 19.4675 19.6802 19.9901 19.2196 19.4209 19.6437 Coumarin 12.4811 0.0000 0.0000 12.5452 12.3110 12.1538 12.5509 12.6461 12.8849 Creatine 18.2769 14.9591 14.9886 18.4307 17.2239 17.1949 0.0000 0.0000 0.0000 Creatinine 14.4869 8.5478 4.2065 14.9887 14.5341 14.2596 0.0000 0.0000 0.0000 Cyclopiazonic Acid 14.0148 13.6128 13.4706 13.8762 13.5316 0.0000 0.0000 0.0000 0.0000 Cys Cys Ile 14.9390 14.5973 14.5915 13.4149 13.9494 0.0000 0.0000 0.0000 0.0000 Cytarabine 10.7225 0.0000 0.0000 16.6331 14.5836 15.4570 0.0000 0.0000 0.0000 Cytosine 14.9352 3.8073 0.0000 15.2552 10.7805 10.3235 0.0000 0.0000 0.0000 Daunorubicin 8.3639 12.6335 12.4335 12.1352 8.4229 0.0000 0.0000 0.0000 0.0000 Dehydrofalcarinone 15.6450 17.1323 16.9463 6.6824 17.9433 0.0000 5.7921 0.0000 0.0000 Deoxyadenosine 13.5800 12.5898 3.8294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Deoxycytidine 10.0867 0.0000 0.0000 15.1746 9.2450 10.1354 0.0000 0.0000 0.0000 DG(17:2(9Z_12Z)/20:5(5Z_8Z_11Z_14Z_17Z)/0:0)[iso2] 14.3289 14.3520 13.2580 14.9683 14.1748 15.8729 12.7183 14.1021 14.2473 D-Glucosyldihydrosphingosine 12.5165 12.4462 12.3902 12.6933 12.8881 12.8325 12.2949 12.2862 12.4325 Dicyclohexyl phthalate 0.0000 0.0000 0.0000 11.7513 0.0000 0.0000 0.0000 0.0000 0.0000 Digitoxigenin bisdigitoxoside 17.1343 16.6719 16.1456 17.0604 17.2330 17.0403 15.7112 16.2641 16.5483 Diglycolic acid 8.3676 0.0000 0.0000 12.2238 12.0769 8.1630 12.1583 8.5111 12.6665 Digoxigenin bisdigitoxoside 12.4741 4.6913 0.0000 13.6457 4.8540 9.4980 14.7089 14.1209 14.0451 dIMP 13.3014 11.9978 11.4613 13.0098 13.1636 12.7306 12.8859 13.2155 13.5312 Dinor-PGD2 13.2807 13.6026 13.3825 0.0000 12.7714 13.2562 0.0000 0.0000 0.0000 Disulfiram 16.6255 5.4724 9.8041 17.0615 11.5167 8.9965 0.0000 0.0000 0.0000 D-Proline 4.8134 0.0000 0.0000 0.0000 4.0572 0.0000 4.7883 9.4930 13.9479 E3040 glucuronide 12.6319 11.5141 11.5820 12.9617 12.5514 12.8229 12.8383 12.8448 13.1208 Elloramycin A 16.2083 16.3628 15.8304 16.6281 14.0309 4.0012 0.0000 0.0000 0.0000 Enterochelin 10.4173 0.0000 0.0000 10.0289 0.0000 0.0000 0.0000 0.0000 0.0000 Ergine 16.4783 15.5176 15.6590 15.2571 15.8390 0.0000 0.0000 0.0000 0.0000 Erythromycin B 16.0517 15.7555 15.3506 16.0248 16.1128 16.1951 15.1519 15.3268 15.5309 Erythrono-1_4-lactone 14.2453 8.9607 0.0000 13.9677 14.4298 14.5646 14.7565 15.0720 15.3461 Ethanolamine 16.6013 15.8800 15.0702 16.2002 16.2778 0.0000 0.0000 0.0000 0.0000 Fenbuconazole 9.3062 13.9008 14.2702 9.1886 9.4753 0.0000 0.0000 0.0000 0.0000 Ferroxamine 7.5680 12.2695 11.8400 0.0000 3.8266 0.0000 11.5786 0.0000 7.6930 Firocoxib 15.8836 15.4848 15.6551 16.1122 15.8452 16.5016 16.6461 16.5214 16.4680 FKGK 11 13.1278 3.9981 0.0000 12.9895 13.0359 0.0000 0.0000 0.0000 0.0000 Fortimicin A 13.7140 13.6755 13.0329 14.1274 14.0941 13.9397 13.4953 13.3800 13.2882 Fraxin 18.0503 17.8082 17.2886 17.7101 16.2902 16.0661 17.9359 17.3333 17.5713 Gal?1-3Gal?1-4GlcNAc?-Sp 12.0588 13.0644 12.9752 0.0000 12.2587 3.7698 13.3463 12.1683 12.5762 Glafenine 14.1551 12.0788 8.8110 13.4204 7.6000 0.0000 7.6673 0.0000 0.0000 Gln Asn Glu 15.9519 14.5719 14.3142 15.9844 15.7521 15.5643 15.9030 16.0301 16.2914 Gln Glu Lys 0.0000 0.0000 0.0000 14.0668 9.6438 0.0000 0.0000 0.0000 0.0000 Glucocerebrosides 12.0248 12.2480 12.8831 12.7240 12.7145 13.2503 11.4322 12.6489 11.9226 Glucosylceramide (d18:1/18:0) 13.3381 13.1375 13.2874 0.0000 0.0000 13.6324 13.1392 8.8201 13.1028 Glu Met Trp 14.5615 13.9092 15.7893 13.0096 13.8673 14.8416 13.9471 13.4763 11.9479 Gly Lys Phe 13.1425 11.8944 13.1207 13.8433 13.6326 14.0478 13.5072 14.0858 13.4122 Guanidinosuccinic Acid 16.5816 15.7093 15.5351 16.7160 17.0801 16.5184 17.2270 17.2255 17.8406 Guanine 0.0000 0.0000 0.0000 0.0000 5.0187 0.0000 8.5972 8.7692 8.9072 Gymnemic acid I 13.7260 13.2431 12.4660 13.6879 13.7298 13.3099 12.4808 12.6737 12.9278 gypsogenin 3-O-rhamnosylglucosiduronic acid 12.0255 11.8673 12.2607 0.0000 11.7304 7.5995 12.2773 11.8766 11.5936 Haplanthin 6.2986 6.3990 8.2822 5.8339 6.3299 6.3128 12.4924 10.2661 6.4297 Harpagoside 19.5428 20.6678 20.4471 11.7520 19.7461 18.6482 20.7781 19.3236 20.0336 Helilandin B 16.5979 13.5243 13.4544 17.4606 16.1847 16.2518 17.1553 16.6436 17.0638 Hexazinone 14.0028 13.8452 12.9512 13.8713 14.2182 14.8371 14.7796 15.0436 15.2985 His-Thr-OH 12.8158 11.9156 11.6437 12.8851 13.0167 12.7702 13.0002 13.1701 13.3094 Homoserine lactone 15.7398 4.8970 8.4232 16.2625 15.4516 15.2804 16.2297 16.2048 16.7176 Hydroxytetrabenazine glucuronide 12.8206 12.1601 14.0638 11.7094 12.2835 13.2739 12.0434 11.8042 0.0000 (-)-Hygroline 17.0462 16.2323 14.7254 17.2668 17.2432 16.5534 0.0000 0.0000 0.0000 Hypoxanthine 17.6867 16.8875 16.5977 17.0621 17.4756 17.4531 17.7829 18.1594 18.4176 ICI 164384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11.2465 9.1316 8.8571 Ingenol 3_20-dibenzoate 12.9513 12.5224 12.3402 13.6871 13.3737 14.0798 14.5451 14.7119 15.0515 Ins-1-P-Cer(t18:0/26:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12.7288 12.8020 12.6030 Isoalangiside 12.1810 11.7088 0.0000 12.1780 12.0554 0.0000 0.0000 0.0000 0.0000 Isobutyronitrile 13.6915 8.3065 5.8436 13.7201 11.8086 11.7814 14.0574 14.5450 14.9749 Isoprene 20.4403 19.2451 18.8680 20.4048 20.2740 20.1669 20.4441 20.5893 20.9135 Istamycin C 13.2271 11.8209 13.0542 14.0565 13.7948 13.9033 13.5665 14.1565 13.3160 Istamycin C1 19.1835 18.7935 18.4074 19.0716 19.2858 19.3450 18.5751 18.7633 19.0345 IU1 0.0000 0.0000 0.0000 7.5649 11.6824 0.0000 0.0000 0.0000 0.0000 Jadomycin B 4.0491 0.0000 0.0000 0.0000 5.0294 0.0000 9.1904 9.0815 9.0882 JWH 018 4-hydroxyindole metabolite 10.7327 0.0000 0.0000 14.7205 9.4368 7.9366 0.0000 0.0000 0.0000 Khellin 4.5916 13.4900 13.3856 13.4742 13.6463 13.4198 0.0000 0.0000 0.0000 Kinetin Riboside 8.6871 4.5351 4.3433 12.5419 4.5539 10.1391 14.9208 14.7292 14.9893 Labriformidin 12.9629 13.2913 13.2954 0.0000 12.4087 12.4542 13.8638 13.5091 13.1639 LacCer(d18:0/26:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11.5071 0.0000 Lankacidin C 14.9461 13.9735 13.7268 15.0115 15.0465 14.9761 15.2380 15.3699 15.5480 Leoidin Dimethyl Ether 0.0000 3.9077 3.8742 0.0000 0.0000 9.0114 9.3121 9.2591 13.2753 Leu Cys Phe 5.0081 13.7830 13.9003 4.6775 9.0938 0.0000 0.0000 0.0000 0.0000 Linoleoyl Ethanolamide 0.0000 0.0000 3.8264 12.3342 7.7959 0.0000 0.0000 0.0000 0.0000 L-Isoleucine 20.0362 19.0320 18.6609 19.8734 19.8679 19.6877 19.8922 20.2002 20.4545 Lithocholic acid taurine conjugate 3.7967 0.0000 0.0000 12.1226 11.9639 12.1435 12.0355 12.4799 7.9896 L-Leucine 19.5397 18.3454 18.0198 19.5286 19.3966 19.2790 19.6105 19.7224 20.0754 Lucidine B 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8.6017 13.2688 12.5982 Luteolin 7_3^-digalacturonide 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8.0033 4.2141 12.1492 Lys Cys Asn 15.1103 15.0780 16.1434 14.3828 14.9504 14.5857 15.6003 15.8457 15.7546 Lys Ser Lys 12.5879 12.7522 12.8834 12.6179 12.7173 12.5289 12.1032 12.3267 12.5830 Lys Tyr Ile 7.9198 0.0000 0.0000 0.0000 0.0000 0.0000 12.1852 8.0813 7.9704 Lys Val Lys 0.0000 0.0000 0.0000 12.9140 4.2628 13.0570 0.0000 13.2645 4.1644 Malyngamide J 18.0945 17.5834 16.9792 18.0232 18.1484 17.8849 17.0275 17.1825 17.4769 Medermycin 12.5923 11.7000 11.7026 12.7027 12.6492 12.7787 12.7223 12.8311 13.0226 Met Arg 0.0000 0.0000 0.0000 0.0000 5.7924 0.0000 5.0652 9.7537 9.9783 Methoprene (S) 0.0000 0.0000 0.0000 0.0000 10.2833 0.0000 15.3783 15.1299 15.7893 methyl 10_12_13_15-bisepidioxy-16-hydroperoxy-8E-octadecenoate 11.4786 7.5918 0.0000 13.1556 13.1816 12.8101 0.0000 0.0000 0.0000 ?-Methyltryptamine (AMT) 15.3656 4.3226 0.0000 15.9388 14.4917 14.7474 15.4683 14.7241 15.6680 Met-Trp-OH 16.1721 9.5203 9.2631 16.2951 15.6979 8.2261 0.0000 0.0000 0.0000 MG(0:0/22:0/0:0) 12.1415 12.3444 12.4869 12.7994 12.3393 12.4121 0.0000 0.0000 0.0000 MID42085:(6RS)-6_19-epidioxy-24_24-difluoro-25-hydroxy-6_19-dihydrovitamin D3 / (6RS)-6_19-epidioxy- 7.6175 11.7679 0.0000 3.7922 0.0000 0.0000 7.7886 7.8180 11.7229 MID42333:24_24-difluoro-1?_25-dihydroxy-26_27-dimethylvitamin D3 / 24_24-difluoro-1?_25-dihydroxy-26 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12.2072 12.9746 8.0327 MID42395:26_27-diethyl-1?_25-dihydroxy-22-thiavitamin D3 / 26_27-diethyl-1?_25-dihydroxy-22-thiachol 3.8208 11.4094 0.0000 11.8482 0.0000 7.6297 0.0000 0.0000 0.0000 MID42466:11?-(4-dimethylaminophenyl)-1?_25-dihydroxyvitamin D3 / 11?-(4-dimethylaminophenyl)-1?_25-d 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13.3716 14.0131 13.3287 Myricetin 3-glucuronide 4.7957 14.0979 14.1728 0.0000 4.5090 4.4754 0.0000 4.6741 0.0000 N-(2-hydroxyethyl)henicosanamide 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12.7061 11.9862 0.0000 N-(3-pyridyl)-Indomethacin amide 17.3129 16.6584 16.3860 17.2803 17.3562 17.0051 17.3856 17.5084 17.6700 N4-Acetylsulfadoxine 13.9530 14.5815 14.4034 14.6411 9.8960 4.2706 0.0000 0.0000 0.0000 N-acyl capnines 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10.4763 13.1481 10.3742 N-acyl capnines_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13.4867 13.2383 13.1963 Naloxone-3-glucuronide 12.4932 12.8212 12.8581 0.0000 11.8602 12.0486 13.3729 12.8718 12.6268 Nap-Trp-OH 13.3347 12.9313 8.0858 13.4446 13.2110 0.0000 0.0000 0.0000 0.0000 Neobanone 16.6360 18.5088 18.6763 16.6595 16.9230 16.2019 16.0355 16.6254 16.4630 Neopinone 13.7717 0.0000 0.0000 14.6222 4.6483 8.1776 0.0000 0.0000 0.0000 Netilmicin 18.8314 18.3427 17.8080 18.7351 18.9102 18.7861 18.0533 18.2121 18.5166 Neu5Ac?2-6GalNAc?-Thr 4.0555 12.2106 12.1288 0.0000 4.2473 0.0000 0.0000 0.0000 0.0000 N-Formylmethionylphenylalanine 13.8643 7.6880 11.6568 14.0273 8.6523 0.0000 0.0000 0.0000 0.0000 Niacinamide 14.6000 14.0995 13.5641 13.2060 14.1602 13.6272 13.1607 13.1482 13.3238 Nitrothal-isopropyl 17.2307 16.7280 16.7632 16.6449 16.3156 16.5870 0.0000 0.0000 0.0000 Nizatidine 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9.5591 9.7620 9.7266 N-methylundec-10-enamide 13.8419 13.6929 14.1612 13.6438 13.7335 13.8156 13.3460 13.4012 13.5265 N_N-Dimethyltryptamine (DMT) 12.8141 2.2328 0.0000 15.9315 11.4945 12.9147 14.8986 11.7579 14.9998 n-Pentadecylamine 0.0000 9.2812 14.3600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 NS 1619 12.6763 12.2919 11.8031 12.7333 12.7926 12.6808 12.6192 12.7571 12.8615 Oleoyl-EA(d2) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12.7102 8.5072 Orizabin 16.3408 15.7747 15.4243 16.8501 16.1696 13.9310 0.0000 0.0000 0.0000 Orlistat 0.0000 0.0000 3.8152 12.1611 3.7656 12.3733 11.4593 0.0000 11.5851 Ornaline 14.1274 13.5989 13.3688 14.1491 14.0866 0.0000 0.0000 0.0000 0.0000 Ouabain 8.2757 5.3683 12.7783 9.2187 13.8688 4.2190 0.0000 0.0000 0.0000 Oxolucidine B 0.0000 0.0000 0.0000 13.3445 0.0000 0.0000 12.4290 13.0490 0.0000 Oxotolrestat glucuronide 12.7313 7.7183 3.7897 12.7084 12.5322 12.5211 12.8281 13.0337 13.4709 Paraldehyde 14.6851 14.4247 14.2979 14.4805 14.6608 15.2026 14.6331 14.8590 15.1545 Parillin 0.0000 0.0000 0.0000 11.5610 11.6251 3.7849 0.0000 0.0000 0.0000 Patuletin 3-(6^^-(E)-feruloylglucoside) 14.5909 13.5080 13.1775 14.8330 14.7182 0.0000 0.0000 0.0000 0.0000 Patuletin 3-(6^^-(E)-feruloylglucoside)_1 12.7913 12.3072 8.0073 13.2529 8.2110 0.0000 0.0000 0.0000 0.0000 PE(14:0/22:2(13Z_16Z)) 15.2728 15.4257 15.4645 13.2904 15.2056 15.0441 15.4289 15.5321 15.4762 PE(17:1(9Z)/18:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8.6502 13.4618 8.5880 PE(17:2(9Z_12Z)/20:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9.2426 8.9107 4.7066 PE(17:2(9Z_12Z)/20:0)_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13.4835 13.8401 13.6355 Pencycuron 14.6886 13.6578 13.4884 14.8243 14.9007 14.7043 14.9446 15.0261 15.4640 Penicillin G 17.9457 15.5586 15.6535 18.2247 16.4445 9.7201 0.0000 0.0000 0.0000 Penicilloic G acid 18.0837 14.4198 15.7859 17.8771 17.3948 12.1983 0.0000 0.0000 0.0000 PE-NMe(18:0/18:0)[U] 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.5264 15.2510 14.9671 PE(O-16:0/17:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13.4353 13.4762 13.0623 PE(P-16:0/19:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.7808 15.3112 14.9641 PE(P-18:1(11Z)/15:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13.2242 13.4788 13.0332 Peucenin 13.2265 13.1185 13.2986 13.7066 13.9359 14.3501 13.4460 12.7133 13.8538 PG(20:5(5Z_8Z_11Z_14Z_17Z)/0:0) 15.6903 15.7579 16.1767 15.4515 16.1977 16.4819 16.3191 16.5854 16.2820 Phaseolotoxin 13.3665 12.3668 12.1484 13.3246 13.3370 13.2941 13.5708 13.7685 14.0070 Phe4Cl-His-OH 0.0000 3.7951 0.0000 0.0000 3.7888 4.1016 12.7557 8.7941 12.8759 Phenylacetylglycine 17.4243 17.4957 16.7889 17.4186 17.2096 4.6787 0.0000 0.0000 0.0000 Phenylbutyrylglutamine 16.2860 5.3892 4.9325 17.2152 15.7084 15.7824 16.9337 16.6699 16.9522 Phenylpyruvic acid 17.3791 16.1012 15.8154 17.3836 17.1802 17.0472 17.2681 17.4920 17.8480 Phosphatidyl glycerol 0.0000 14.7109 14.9933 0.0000 0.0000 4.5681 0.0000 4.9493 0.0000 Phosphinothricin 0.0000 0.0000 0.0000 0.0000 0.0000 4.2146 4.2573 8.5582 8.9543 p-Hydroxypropoxyphene 8.1091 4.3491 0.0000 0.0000 4.2347 8.7892 12.7151 12.6503 13.2816 PI(19:1(9Z)/0:0) 13.4307 12.8808 12.1217 13.3709 13.6435 13.2401 12.3427 12.5553 12.7551 PI(20:4(5Z_8Z_11Z_14Z)/0:0) 12.7721 11.7632 12.9891 13.7461 13.6684 12.9274 12.3634 12.2786 11.4777 Piperidine 20.5762 19.5730 19.2272 20.4180 20.3956 20.2314 20.4324 20.7382 20.9965 Pirimicarb 19.8792 19.6802 19.5792 19.7256 20.0134 20.4583 19.8317 20.0611 20.3303 Pratensin A 0.0000 0.0000 0.0000 0.0000 5.1849 8.6193 8.8628 8.6318 8.0719 Pratensin A_1 0.0000 0.0000 0.0000 12.8371 0.0000 4.3724 0.0000 0.0000 0.0000 Prorepensin 4.4176 4.6333 3.9288 13.6280 8.6576 13.6463 14.3986 14.0380 14.1748 Prothioconazole 4.2781 4.4889 4.5139 12.3829 4.2973 10.3480 15.0136 14.6216 14.9518 PS(12:0/14:0) 17.6026 17.1399 16.6197 17.5325 17.6857 17.5159 16.1977 16.7548 17.0115 PS(15:1(9Z)/14:1(9Z)) 3.8457 0.0000 0.0000 12.1076 7.9912 11.7317 7.6494 11.7285 3.8254 PS(18:1(9Z)/16:1(9Z)) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.1024 14.7096 14.5851 PS(18:3(6Z_9Z_12Z)/19:1(9Z)) 12.9876 13.4682 13.5339 13.2172 13.4200 13.3270 13.6304 13.6515 13.6849 PS(20:0/20:1(11Z)) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0815 14.6277 14.3230 PS(20:1(11Z)/0:0) 13.0734 0.0000 0.0000 13.0379 12.9414 12.2896 12.0732 8.6396 12.8052 PS(22:0/20:2(11Z_14Z)) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13.8760 14.3713 14.0849 PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/19:0) 7.7326 11.8998 11.6518 11.8432 8.0736 12.3552 0.0000 3.7700 3.7764 Pseudopelletierine 13.2023 13.9667 14.6499 13.8319 13.2741 14.7163 12.5145 12.0020 13.1224 PS(O-16:0/12:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6.4958 12.7491 8.2672 PS(O-16:0/12:0)_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10.7650 13.6952 10.8626 PS(O-16:0/13:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7.8743 12.3627 11.6743 PS(O-16:0/20:1(11Z)) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8.2922 12.9663 4.0639 PS(O-16:0/22:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.2840 15.1614 14.2007 PS(O-18:0/12:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.3645 14.9049 14.4318 PS(P-16:0/22:1(11Z)) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13.2966 13.8257 13.4387 PS(P-20:0/17:1(9Z)) 14.6649 15.3422 15.5962 12.3133 14.7353 14.5396 14.9607 15.0589 15.0036 Pyrroline hydroxycarboxylic acid 20.3054 17.1544 16.8775 20.9165 19.9553 19.7958 20.7472 20.7890 21.2922 Pyrromycin 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3.8465 7.7410 7.9681 Quercetin 3-(6^^-malonylglucoside)-7-glucoside 15.4510 14.4963 14.3210 15.5987 15.1474 0.0000 0.0000 0.0000 0.0000 Queuine 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.6954 8.8255 9.1155 Rescinnamine 13.3087 6.7241 8.8232 13.3602 13.1661 13.3558 13.6732 13.8361 14.0068 Rifamycin S 12.4068 11.9365 11.7159 13.3062 12.5810 13.6897 14.1093 14.3030 14.5636 Sannamycin A 4.3481 0.0000 4.3567 13.9727 8.9423 13.8927 4.4025 9.3986 4.3912 Sarcosine 10.9192 4.7039 4.4693 15.3043 10.4755 10.3975 0.0000 0.0000 0.0000 Sativic acid 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12.5077 13.3090 12.6424 Septentriodine 14.8117 16.1478 15.6004 0.0000 14.7867 14.1314 15.3571 14.2702 15.2282 Serotonin 13.7654 6.3395 6.2200 13.6955 13.5441 0.0000 0.0000 0.0000 0.0000 sn-glycero-3-Phosphoethanolamine 4.7711 14.1274 13.8635 0.0000 9.3488 0.0000 0.0000 0.0000 0.0000 Spectinomycin adenylate 17.7670 18.4986 18.1355 18.3407 16.3919 16.6536 18.7409 18.0931 18.4374 Spheroidene 13.1203 12.9997 12.4943 13.1628 8.8057 0.0000 0.0000 0.0000 0.0000 Sphingofungin D 4.2116 13.4194 13.7141 0.0000 4.2368 13.6903 0.0000 0.0000 0.0000 Streptidine 15.1921 16.8370 16.1939 11.1829 16.9307 7.2851 0.0000 0.0000 0.0000 Streptomycin 9.4010 14.0478 13.7197 9.4669 9.5888 14.3020 2.2310 0.0000 0.0000 Sulfamerazine 9.2713 4.0697 0.0000 13.6573 13.0944 9.0243 13.5274 13.7559 13.7510 Symlandine 12.0476 0.0000 0.0000 11.7710 12.1594 0.0000 0.0000 0.0000 0.0000 THTC 17.1834 15.9891 15.6652 17.2167 17.0188 16.9011 17.1171 17.2702 17.5822 Tributyl phosphate 13.7284 14.0144 13.6267 13.4097 13.4207 13.9039 13.4696 13.2074 13.5124 Tricetin 3^-methyl ether 7_5^-diglucuronide 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8.1191 8.1418 8.0432 Trichotomine 0.0000 0.0000 0.0000 11.8539 0.0000 7.9560 0.0000 0.0000 0.0000 Trimethylamine 4.5650 4.2179 0.0000 14.2877 14.6666 14.6091 4.5572 14.0615 14.3190 Trp-Lys-OH 10.7129 0.0000 0.0000 14.8673 9.1494 10.0311 0.0000 0.0000 0.0000 Tyr Asp His 0.0000 0.0000 0.0000 0.0000 4.0520 0.0000 4.3017 8.5877 8.8526 Tyr Glu Glu 14.7081 14.1625 13.9772 15.3131 15.1421 15.5830 15.9743 16.1252 16.4518 Tyrphostin B44 (-) 23.0691 22.0634 21.7040 23.0874 22.8873 19.1034 0.0000 0.0000 0.0000 Tyrphostin B44 (-)_1 9.8658 12.9265 8.2969 4.8235 8.9201 0.0000 0.0000 0.0000 0.0000 Tyr Thr Lys 14.9044 15.2122 14.5372 14.6868 15.1336 14.6378 14.1686 14.3060 13.9978 Tyr Val Phe 7.6082 11.5846 11.8898 0.0000 3.8157 11.5143 11.7861 11.4426 11.4398 UDP-N-acetylmuraminate 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.2244 8.1511 8.2253 Uscharidin 11.5694 12.5522 12.4382 0.0000 11.6051 0.0000 12.5208 7.6466 11.8967 V-PYRRO/NO 10.9065 0.0000 0.0000 0.0000 5.7560 0.0000 15.4418 15.3771 15.6743 Yamogenin 3-O-neohesperidoside 13.6026 13.2559 12.8435 13.6050 13.7789 13.6612 12.5973 12.8689 13.1219 Tyrphostin B44 (-) null 3.389035 23.884182 22.212835 21.840239 23.836496 23.65698 20.867527 0 0 0 174.1119@8.292076 22.994362 21.559397 21.500332 22.810892 23.96302 22.72329 23.02986 22.816065 23.02796 115.0638@6.345075 23.110487 21.250986 20.72861 22.963404 23.829231 22.81554 23.156528 23.072647 23.21976 129.0794@8.531075 22.383934 20.604132 21.03398 22.470293 23.319963 22.036991 22.618475 22.298689 22.488834 599.2754@9.610057 23.16668 22.08281 0 23.10109 23.983082 0 0 0 0 69.0591@6.345075 22.464193 20.699644 20.213001 22.338926 23.201738 22.193205 22.52625 22.420214 22.585379 187.1323@8.574074 22.385813 21.214561 20.09116 19.51935 22.786251 22.0492 21.804363 21.867651 22.501078 Penicillin G null 7.262079 21.695642 19.877623 19.550127 21.585855 22.38927 18.49678 0 0 0 83.0739@8.529076 21.201963 19.44072 19.87468 21.256466 22.112339 20.845165 21.432484 21.098639 21.30245 C4 H6 21.306751 19.411428 18.884596 21.177532 21.910673 21.019705 21.443378 21.342226 21.58832 C4 H5 N O 20.257257 17.812353 16.568209 20.356544 21.440073 20.17141 20.728401 20.475323 20.687555 174.1115@8.292076 22.989485 21.559397 21.500332 22.797276 23.963028 22.72329 23.02986 22.816065 23.02796 358.3083@1.0540055 21.019526 21.175781 21.272087 21.031502 20.766834 21.283066 20.86844 20.85556 20.934027 58.0543@5.1880636 20.83447 20.44533 19.482967 19.703987 20.861107 19.257868 20.747631 20.840584 20.327372 375.252@1.045005 20.005651 19.94208 18.944113 19.955816 18.84489 21.123549 19.353178 20.903322 20.680603 C26 H40 N10 O9 20.39672 20.348648 20.563505 21.345999 20.540482 21.052944 20.451284 21.111618 20.556776 89.9702@5.5100675 20.679502 19.29415 19.026718 20.54357 21.555233 20.331594 20.649244 20.601732 20.864435 83.0376@7.0280848 20.058813 18.328424 18.428627 19.993378 21.067451 20.004427 20.405643 20.166384 20.326998 90.0316@2.8280268 19.570305 20.247448 0 19.206432 19.896723 0 19.891045 19.82579 19.99548 662.4468@0.97900444 20.60274 20.684412 21.132088 19.781492 20.663525 21.00651 20.812195 21.22398 20.620655 414.2047@1.0950055:1 20.249655 20.69767 20.89929 19.923012 20.562147 20.755024 20.661203 20.745794 20.789349 90.0315@2.7480257 19.804983 18.431282 20.815386 19.40103 19.767206 19.932642 17.488176 19.937529 20.145254 225.9442@5.509067 20.168728 18.633339 18.279285 20.03611 21.17557 19.788774 20.209398 20.124908 20.38064 147.053@7.0280848 19.780212 18.345764 18.474522 19.68659 20.651665 19.45057 20.07916 19.69101 20.07418 131.0579@6.4700766 19.873295 16.782717 15.739358 19.596918 21.10419 19.4621 20.049433 19.676163 20.170397 129.0424@7.025088 19.946438 17.793247 18.084896 19.959208 21.02851 20.04528 20.21814 20.051735 20.011019 194.1154@1.7730123 20.350462 20.198166 20.056349 20.204062 20.91478 20.889101 20.453127 20.573803 20.834808 C5 H8 20.807146 19.458576 18.959045 20.710714 21.12972 20.50083 21.06696 20.849586 21.33815 69.0589@6.345075 22.464176 20.699677 20.21296 22.338926 23.200115 22.194569 22.526255 22.420214 22.585379 168.0512@6.7920775 20.747164 19.838531 18.772594 19.570099 19.662575 20.87941 20.273384 20.85853 20.705414 2-Amino-3-methyl-1-butanol 19.028004 18.561165 18.179874 19.704565 20.8596 20.07801 19.464687 19.547043 19.747856 C5 H6 N5 O2 20.747929 19.837442 18.7708 19.568974 20.05794 20.880219 20.27518 20.858957 20.704191 120.0436@7.334079 22.012173 21.621574 21.389118 21.637411 17.354921 21.789265 20.359417 20.691446 19.882793 326.194@3.1980321 19.31204 19.817547 19.638355 19.83122 18.514856 20.565887 19.359983 19.767746 18.679213 287.2822@3.934044 15.54433 19.594442 18.768478 18.642725 0 20.624212 15.331232 14.794365 15.1577015 187.1317@8.708073 20.1115 18.55641 18.054037 16.601002 20.472076 19.614466 19.45302 19.500433 20.242634 C14 H20 N O6 S 19.556976 18.160398 17.786047 19.376717 19.903246 16.580524 0 0 0 14-Deacetylnudicauline nullnullnull 1.0120047 21.660078 22.429586 22.172056 16.596539 21.18206 21.731066 21.902267 21.697485 22.11112 156.089@7.3890805 19.534307 17.445976 15.635633 14.442037 20.344646 18.465998 18.969051 18.493792 19.784107 117.0788@5.9940724 19.766758 17.864996 17.325825 19.639742 20.35786 19.53065 19.916508 19.79481 20.060516 155.0692@8.516075 19.963655 17.666779 17.241566 19.745012 19.3971 19.367508 19.383932 19.557985 19.448738 282.1679@2.661024 19.489044 19.296078 19.454456 19.330341 19.940542 20.0832 19.391323 19.556122 19.87292 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate 20.670902 19.681591 18.400684 20.974234 20.826216 20.798826 20.815012 20.778975 20.623556 99.0318@6.8440776 19.427435 16.619804 14.662168 15.699978 20.2065 18.863047 18.836384 18.637405 19.68754 462.157@1.0870054 18.700579 19.09124 19.248573 13.29577 18.050188 18.263063 19.652977 19.148699 18.93129 144.0422@2.746025 19.743818 18.74455 19.744928 19.713392 19.51365 19.578285 20.098867 19.932634 20.388517 90.0316@2.7450254 19.80402 18.40165 20.815378 19.40103 0 19.932642 17.488176 19.929016 18.984785 414.2045@1.0950055 20.250683 20.698244 20.899538 19.925026 20.563257 20.75676 20.661314 20.747173 20.789753 175.0577@5.769069 18.29009 15.979469 15.801001 18.048424 19.787228 18.056812 18.232426 18.204208 18.658268 88.0529@1.6150109 17.92266 17.507421 17.290316 16.703552 18.549768 18.02098 18.183378 17.853674 18.400196 921.0026@7.3170795 17.147543 19.78131 20.207895 20.914902 12.093088 20.542313 18.266888 19.48306 18.429493 144.0421@2.7400258 19.649412 18.833828 19.808743 19.713026 0 19.21453 20.028633 19.757874 19.141693 90.0318@2.634024 18.433598 18.507416 16.229551 18.95181 0 17.730663 18.545609 18.425575 18.984785 162.0526@2.7310252 18.463114 20.04627 17.699245 18.977835 0 19.660921 19.012531 18.415205 18.666182 14-Deacetylnudicauline nullnullnull 1.0120047 :0 21.660141 22.429338 22.171589 16.617453 21.182117 21.730694 21.901976 21.697443 22.110756 287.282@3.9370434 15.506152 19.59735 18.77263 18.642769 0 20.624212 15.331337 14.79467 15.1577015 337.3337@1.0790056 16.826324 16.257057 16.246054 19.032242 15.953356 16.748049 17.38969 17.014053 16.499378 90.0322@3.1700318 19.505362 0 0 19.324154 15.783843 0 0 18.988663 0 724.6021@1.0470054 18.430696 18.399294 18.34015 19.173727 18.29945 18.561773 18.58885 18.296383 18.421293 120.0436@6.276075 18.930065 15.492698 0 18.925653 14.128799 18.998627 18.616594 17.667265 16.902481 84.0215@2.7430255 19.180882 18.041418 19.37242 17.693222 19.112223 18.12166 19.23523 19.240429 19.098299 131.0581@6.544076 18.520948 15.747145 14.944987 18.426014 21.09515 19.085442 19.278576 18.954496 18.952969 330.2766@1.0640053 18.725891 18.423655 18.772163 16.702484 18.728893 18.857786 18.2693 18.467602 18.275434 85.0532@6.471086 17.918385 14.960953 14.673419 17.703465 18.842888 17.456442 18.140387 17.700928 18.214224 C7 H15 N O5 18.885998 16.887566 16.315434 18.698824 19.018867 14.613616 0 0 0 150.0889@1.6160108 18.44512 18.261044 18.239933 18.23521 19.102646 19.055721 18.723665 18.86158 19.132236 192.0827@1.6070107 16.870943 15.944071 15.382962 0 17.843443 15.561198 17.066563 16.438255 17.016798 55.0432@6.265083 0 0 15.001056 0 18.660578 0 0 0 0 315.3134@3.874043 13.346236 18.451195 17.531794 17.13944 0 19.333302 13.767978 16.902445 14.226863 445.102@6.254074 17.987358 15.864307 15.009479 17.86065 18.954203 17.846972 18.238773 18.035587 18.266338 C21 H43 N8 O7 18.503994 17.908651 17.303905 18.426731 18.807228 18.261755 17.645418 17.710585 18.071825 5-Methylcytidine 18.979168 17.257479 17.216812 17.5864 18.997007 17.558973 12.956195 12.735556 12.912516 292.1152@1.6080109 15.025312 13.865057 13.31345 0 16.486504 13.733863 15.097621 14.480854 15.0426855 921.0025@2.0180156 20.140936 20.328234 19.749308 17.003298 18.961727 19.586063 19.19014 19.901314 17.648512 84.0214@2.7510254 19.197676 18.04162 0 19.24226 18.642294 18.659697 19.2365 18.497969 19.098299 159.0269@6.3470755 18.313305 16.828459 16.405672 18.234823 18.881927 18.003914 18.299494 18.273449 18.457422 549.6204@3.7380407 19.480717 19.60042 19.39523 19.494116 18.924341 19.460733 19.485563 19.470984 18.867794 157.9569@5.5100675 18.133755 16.709661 16.426266 17.986359 19.013132 17.789005 18.089771 18.004461 18.262926 707.5032@0.9690044 17.188425 17.327606 17.914232 17.955564 17.493011 18.038383 17.24792 17.754053 17.279837 179.0792@2.6250238 14.872578 18.913137 18.500866 17.032078 0 16.216179 17.517801 19.120949 17.564299 386.184@1.1110055 17.846066 18.012684 18.296656 0 17.622145 17.794727 18.322395 18.050316 17.91279 539.2406@1.1470059 17.267902 18.34708 18.12409 0 17.545876 16.513002 18.260326 17.125725 17.7968 340.1706@6.081072 17.53231 15.919655 15.504012 17.27981 18.543964 17.260342 17.39058 17.301237 17.794752 C43 H23 N8 O2 17.851273 18.453306 18.19866 18.12627 16.21631 16.639566 18.66122 18.09791 18.435112 2(N)-Methyl-norsalsolinol 18.558813 18.147825 17.53091 18.448484 18.021067 15.011927 0 0 0 C23 H47 N8 O8 18.133377 17.61845 16.984697 18.081768 18.37615 17.930754 17.222267 17.34395 17.65861 627.1867@0.9810047 15.09943 15.263012 13.495106 15.24815 14.498101 13.811174 14.508352 14.291675 14.1678095 429.9053@5.5100675 17.897326 16.184954 15.850016 17.69331 18.923569 17.451147 17.891397 17.788973 18.084518 390.2762@0.9890047 18.00103 17.753412 17.39811 16.742033 18.096458 17.686916 17.573343 17.224003 17.545456 90.0376@3.1680317 0 0 0 20.216661 0 0 0 0 0 58.0545@5.919434 16.794504 16.724447 16.514868 16.767847 0 17.382446 17.28737 15.952241 16.360813 361.9182@5.5100675 17.674915 16.059599 15.707656 17.516224 18.696198 17.275688 17.70195 17.593494 17.873335 C26 H40 N10 O9 nullnullnull 0.9870046 20.393684 20.346071 20.561115 21.343372 20.537685 21.050186 20.449093 21.109512 20.554083 713.3814@1.0120047 18.023527 18.490068 18.56505 13.742941 17.77848 18.201641 18.05312 17.743046 18.364866 370.2057@8.343078 17.87419 16.863811 15.738805 15.7728815 18.1217 17.759796 17.693676 17.59915 18.15716 696.5711@1.0640053 18.267979 18.338783 18.50957 17.45718 18.513874 18.676477 18.28598 18.345093 18.286211 549.6203@2.6030233 18.724909 18.323086 19.135754 18.803268 15.080027 19.197334 18.261692 18.12255 18.731314 117.1153@5.0060587 17.654587 16.694235 17.243917 16.564194 17.22502 17.871483 17.219206 18.701609 17.490389 497.8922@5.5100675 17.448359 15.72198 15.3285 17.269903 18.503565 16.994797 17.473705 17.344313 17.640938 2-Hydroxyiminodibenzyl glucuronide 16.759315 13.479528 12.719603 16.306988 18.36826 0 0 0 0 144.0422@2.6160238 18.646278 17.622675 19.808743 17.19467 0 17.620693 18.800257 17.298948 18.913591 85.053@6.552078 17.491 15.454299 13.997709 16.931166 17.925346 17.87847 17.932198 17.790514 18.196909 384.1964@6.1660743 17.10216 15.433064 15.088457 16.846506 18.24189 16.838379 16.785824 16.71223 17.236294 75.0327@6.560076 17.26513 15.498973 14.754627 17.093294 17.954065 17.235678 17.798832 17.466722 17.8998 Penicillin G null 7.262079 :0 21.695192 19.87749 19.550127 21.585499 22.388218 18.496769 0 0 0 129.0897@8.310083 17.901556 16.67103 16.48828 17.825426 18.447237 17.705416 18.01205 17.825996 17.913176 415.1282@6.332075 17.414587 15.542427 15.200093 17.462334 18.184624 17.421482 17.255684 17.178976 17.1093 89.0481@6.4170756 17.560354 15.723687 15.0172 17.44748 18.389904 17.32199 17.586342 17.350655 17.645807 240.0385@8.449075 12.228217 18.265436 16.486065 0 18.163145 0 17.438929 17.438622 17.537909 88.0526@1.7720124 17.146082 17.291693 17.091364 17.284689 18.032604 17.971762 17.622845 17.67326 18.003864 685.1953@0.9700045 0 0 0 0 14.996253 0 0 0 0 120.0436@5.7270694 0 16.70462 16.471596 0 0 0 0 0 0 536.1418@0.9870046 14.826648 14.950054 13.315008 15.231071 14.262462 13.568788 14.256799 14.146807 13.934705 315.3132@3.874043:1 13.347759 18.451195 17.531794 17.139462 0 19.333302 13.768081 16.902445 14.226863 127.024@6.413075 17.115166 16.086386 15.627419 17.070372 17.89153 16.963438 17.687855 17.13949 17.284842 701.2058@0.97800475 14.675184 14.830763 13.125252 15.048742 14.166006 13.459431 14.042685 13.98966 13.812177 156.0892@7.1090794 17.254225 15.233619 14.135228 12.53187 18.20438 16.206652 16.282509 16.131273 17.181744 559.3196@4.202049:1 17.644842 16.727522 15.593012 17.572796 18.14097 16.70663 16.466873 16.596205 16.955786 586.1417@6.2500744 17.218592 15.109546 14.102222 17.11037 17.980759 17.085535 17.507902 17.289253 17.50457 197.0899@2.6110234 18.44389 17.740196 19.39546 18.492346 0 17.497087 18.397057 18.082933 18.46303 603.3462@4.5370536:1 17.98557 17.15456 16.104721 17.922647 18.224981 17.10833 16.844791 16.951523 17.30461 Penicilloic G acid null 5.8170695 17.700474 16.285799 15.873445 17.726078 17.575613 15.269675 0 0 0 126.0315@2.7480257 17.372559 16.23334 18.052078 18.18552 15.815358 15.042385 18.735493 17.598322 17.643496 296.1454@5.983072 17.46387 16.129887 15.823791 17.244244 17.962145 17.193295 17.175724 17.095274 17.46887 565.8792@5.5100675 17.13668 15.347622 14.936823 16.919048 18.24382 16.661264 17.148863 17.037407 17.337221 137.0451@6.529076 14.714782 14.894485 0 14.492041 14.718961 14.711988 14.076816 14.237433 14.31437 C5 H14 N O5 16.8264 16.96645 16.701523 17.348848 16.672743 17.238964 18.003286 17.83972 17.873552 113.0837@1.4760092 16.200266 16.764366 16.750092 15.917022 15.831035 16.776112 15.602612 16.202908 17.99327 414.2047@1.0950055:2 20.249655 20.69767 20.89929 19.922533 20.562147 20.755024 20.661112 20.745794 20.789349 86.0375@2.7440252 17.83423 17.692602 17.279375 17.923738 17.563942 17.880756 17.851402 17.148924 18.172417 155.0692@8.5970745 18.262278 17.667458 18.539537 19.057625 19.35776 19.367167 18.254955 18.816986 17.965834 187.0603@5.6350684 17.448519 15.647683 15.42764 17.318773 21.258448 17.204475 17.390757 17.343454 20.481354 > limit 16.279774 16.652536 16.044138 0 0 0 16.748049 16.222626 16.495481 592.1489@0.9710047 14.1430645 15.171099 15.437849 16.161762 14.197063 13.605132 15.103125 15.153315 15.158767 C27 H41 N18 O4 14.838662 14.809567 16.007158 18.11446 16.818195 16.721567 16.313185 16.341553 15.081567 146.0685@6.7890787 15.057906 19.936077 18.65241 21.579874 16.231915 13.654412 14.127592 21.492016 13.982636 647.3725@4.795057 17.72164 16.944185 15.914058 17.647865 17.869461 16.87841 16.56653 16.669079 16.988361 67.0431@6.4700875 16.643532 13.550507 13.023927 16.38657 17.421646 16.26002 16.886757 16.502754 16.992794 > limit nullnullnull 0.9700045 17.346098 17.653852 17.017841 17.004692 15.836716 15.8834305 17.743526 17.23047 17.498148 120.0436@5.9540715 16.948437 16.8065 16.241444 17.011347 0 17.089584 16.745228 16.982937 16.512648 5,6,5-Trihydroxy-3,7,2,4-tetramethoxyflavone 0 17.567192 17.710592 0 0 0 0 0 0 148.0523@5.6320677 16.71694 17.229015 16.805151 16.89859 16.26171 16.946392 16.635477 16.831358 16.704376 403.0534@6.4120765 16.588451 16.1006 15.40584 16.662363 17.589504 16.570908 16.930979 16.811462 16.924662 239.9597@5.5100675 16.673641 14.985708 14.457958 16.503298 17.84521 16.198273 16.720457 16.589096 16.887281 2(N)-Methyl-norsalsolinol null 1.2630072 18.558813 18.164886 17.531351 18.448774 18.021912 15.024318 0 0 0 102.0466@5.634069 16.872784 17.345144 16.880253 17.058943 16.470865 17.078348 16.757181 16.957918 16.839142 162.0528@2.6050234 17.25897 20.04627 17.645329 19.385735 15.444465 17.208387 18.868961 17.862928 18.154379 130.0745@6.6280766 17.92277 14.878721 13.389362 13.469387 19.099798 17.15709 17.531366 16.950317 17.988125 126.0317@2.7400258 17.659529 17.308712 18.052078 18.287663 0 13.88979 17.644054 17.598322 16.512232 633.8672@5.5100675 16.757013 14.986242 14.576957 16.59183 17.85617 16.342892 16.837196 16.74979 17.038286 775.2244@0.9710047 13.973517 14.185727 12.387478 14.555367 13.670434 12.8287325 13.475607 13.460584 13.166791 701.8534@5.509067 16.55981 14.76715 14.344712 16.366749 17.48955 16.044031 16.616247 16.491226 16.749962 84.0215@2.7330256 17.198992 18.041536 19.37242 18.213223 0 18.12166 17.62234 17.88448 18.020113 144.0422@2.6130238 18.223497 19.140581 19.744928 0 0 18.554647 18.128866 18.075098 18.900757 171.0328@5.8600707 16.10501 14.906702 14.691143 16.043005 17.528172 15.95422 16.158808 16.200611 16.240065 203.0552@5.8440704 16.354164 14.980363 14.66628 16.278921 17.541899 16.062847 16.402662 16.35841 16.608196 921.0026@6.5620756 14.542307 15.872771 14.99338 15.581936 0 16.769218 15.485987 16.464449 16.321241 C4 H9 O6 18.878803 14.857982 14.356795 14.352112 19.366362 18.911507 19.180016 18.91781 19.14868 326.1941@3.2000325 19.257015 19.802996 19.625885 19.816816 11.790349 20.549923 19.332165 19.746445 17.432909 208.1462@1.0850055 13.921655 14.2565775 0 17.440666 13.72462 14.989572 14.287135 14.348521 14.01585 129.043@5.882071 17.11964 15.884265 15.807103 17.007837 17.064005 17.049902 16.76504 16.604076 16.877644 459.2618@1.0990056 16.79799 17.062859 17.585806 17.394354 17.516754 17.472628 17.236341 17.401897 17.322008 629.1853@0.9830053 13.88054 0 12.129927 14.131294 13.227465 12.637757 13.228067 0 0 C30 H62 O16 17.186655 16.80904 16.338877 17.173746 17.472382 17.184885 16.311853 16.449745 16.767202 314.0959@1.6080109 14.862202 13.75238 13.192139 0 16.14051 13.63481 14.898081 14.354869 14.85126 C4 H9 N S 16.847082 15.545991 15.046612 16.857738 17.163128 16.598867 17.035336 16.884851 17.227785 293.9314@5.5100675 16.60863 15.045034 14.751962 16.449553 17.634577 16.226488 16.61127 16.542065 16.771027 C32 H65 N O17 17.241407 16.620134 15.671044 17.236706 17.40721 16.598663 16.117826 16.291279 16.597616 420.309@1.0460051 16.438597 16.277033 15.374802 16.93843 15.671348 17.620914 15.374055 17.142466 16.93061 668.5397@1.0700053 17.199787 16.565489 16.98763 14.150858 17.304325 17.142366 16.793007 16.936375 16.623539 C4 H7 N3 O4 15.571456 14.944438 14.669937 15.700602 17.39652 16.099964 16.399261 16.334187 16.463396 445.2522@6.2460747 16.157604 14.662279 14.361121 15.970938 17.15186 15.954332 15.829177 15.7528515 16.211319 727.1823@6.2520776 16.79373 14.89202 13.693159 16.757532 16.588203 16.762667 17.090279 16.925497 17.049667 138.0405@6.8470874 17.212706 15.66328 13.908581 0 17.12881 17.020449 16.746292 16.771992 17.210766 252.12@5.899071 16.887291 15.706712 15.468274 16.689821 17.025032 16.889265 16.770432 16.664127 17.041039 703.2032@0.9790041 0 13.757495 11.982281 13.931107 13.102304 12.449148 12.969926 12.912516 0 123.017@6.955066 0 17.050571 0 0 0 0 0 15.871617 0 515.2938@3.8200421 16.839056 15.889551 14.787546 16.759056 17.018082 15.76914 15.657793 15.823367 16.16777 Orizabin null 3.3970358 16.637035 15.767176 15.110768 16.96878 13.093252 15.22581 0 0 0 372.2895@1.0770053 16.855877 15.469101 16.745779 16.380056 16.769747 16.89761 16.261047 16.792257 16.083853 191.084@1.6080109 14.691471 13.750183 13.075145 0 15.563047 13.3549385 14.878051 14.265541 14.920818 C7 H15 N O3 16.51257 15.180181 15.012624 15.458567 17.277615 15.818432 0 0 0 921.0027@7.3170795 17.428024 19.78131 20.207895 20.914902 12.093088 20.542313 18.266888 19.48306 18.675505 105.0427@6.4120765 16.462486 14.742784 13.863702 16.564522 17.642284 16.293165 16.947134 16.695229 17.000296 431.2328@1.0950055 18.098295 18.584078 18.965403 18.164986 18.441887 18.523436 18.562489 18.651802 18.50544 313.0235@6.5540833 0 15.207243 14.983171 0 0 15.612265 16.687977 16.61883 16.79443 5-Aminopentanoic acid nullnullnull 6.6340785 18.168217 18.407646 18.188913 18.195175 18.880922 17.431122 19.041069 19.015678 19.121113 132.0784@1.7720124 16.414536 16.37704 16.253847 16.214775 17.103237 17.07527 16.724327 16.678793 17.098835 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) 16.972889 16.31886 15.44453 16.901516 17.124506 16.414999 15.840778 15.949576 16.281532 174.1118@8.508076 20.345222 18.670538 19.909733 21.175982 22.804039 20.171762 20.401941 19.328966 20.10101 163.0224@6.253075 16.274086 15.545025 15.240381 16.164003 17.056437 15.999251 16.495058 16.245014 16.448214 12-tridecynoic acid 15.609756 14.789228 15.1899395 16.206785 14.751857 15.952241 16.640345 16.651176 16.152641 386.3387@1.049005 16.513712 16.68457 16.809404 14.992363 16.39831 16.632015 16.438873 16.538143 16.56284 > limit null 4.30605 15.145176 16.350006 15.724486 15.413694 13.875941 0 0 0 0 Streptidine null 8.391076 12.994352 17.620197 15.485357 0 16.169455 0 0 0 0 304.0623@6.2560797 16.211414 14.292608 13.753113 16.090092 16.97317 16.095686 16.369375 16.163925 16.385643 358.3086@1.0540055 20.490736 20.64084 20.740784 20.52756 20.23791 20.737507 20.345982 20.314302 20.396626 287.2824@3.9180434 19.40374 19.59443 18.768261 18.642637 0 20.624376 19.033886 18.296158 15.051549 144.0424@2.6210237 18.260584 17.547083 19.744928 17.032358 0 18.242159 18.614006 18.075098 18.422615 777.2214@0.9710054 13.112276 13.279176 11.573647 13.675957 0 12.04576 12.574829 12.495356 12.294908 C27 H53 N4 O7 15.204418 15.191676 15.103288 13.928427 15.492322 14.820429 16.307415 16.863811 16.44634 594.1482@0.9710047 12.778282 13.828036 14.083313 14.85837 12.869016 0 13.673199 13.766114 13.817683 (3S,7R)-iso-jasmonic acid 15.630012 15.027345 15.419631 16.332771 14.955741 16.009544 16.705322 16.653448 16.162922 222.0563@0.99200517 13.00088 13.217049 0 13.626965 12.416005 11.513727 12.190443 12.054265 12.10787 179.0673@8.341076 16.766607 16.090794 14.3583765 16.086447 17.278013 16.519745 16.573174 16.296522 16.963945 162.0527@2.601024 17.032433 20.04627 17.741158 19.385735 15.444465 17.177118 18.893427 0 0 390.2793@1.0820056 0 14.743415 14.079567 16.861862 0 0 14.568788 0 14.020892 769.841@5.5070667 16.043583 14.285186 13.827243 15.900678 16.79157 15.580906 16.187468 15.998723 16.268597 Penicillin G null 3.6880405 16.577133 12.783203 12.756348 16.393206 16.342196 12.057314 0 0 0 118.0418@5.8470707 16.22679 14.88121 14.427248 16.195353 16.696602 15.913333 16.390638 16.218904 16.650406 407.2989@1.0800059 13.515823 0 0 16.628572 12.907829 0 0 13.3141575 0 921.0026@6.4930754 14.52882 15.34724 15.006195 15.281495 0 14.91008 16.736904 14.847107 16.296038 191.1521@4.465053 15.639991 15.24068 15.557643 15.75494 16.79547 15.633165 16.176933 15.708086 16.168554 163.022@6.265074 16.04183 15.545025 15.240381 15.923629 16.81313 16.323565 15.55411 15.386098 15.424625 300.0668@6.3340755 16.01103 13.725579 13.463396 15.953241 16.746107 15.915412 15.7659855 15.605363 15.570538 454.2413@3.4220357 16.462982 15.756426 14.606232 16.374632 16.582361 15.61212 15.500718 15.455488 15.814432 96.0213@2.7450254 16.393759 16.634598 16.229944 16.180317 15.173286 17.876385 16.409126 16.447245 15.838244 443.9209@5.513069 15.523623 13.510023 13.0505295 15.322033 16.772612 14.972711 15.576986 15.471769 15.775688 126.0315@2.7280254 12.8223715 16.23334 18.052078 18.18552 0 15.020502 18.782192 16.373205 16.41589 677.4704@1.8490133 16.24414 16.508228 16.571056 14.752014 0 16.174185 16.558973 16.67433 16.658045 539.3228@6.436075 17.5678 16.937166 15.925438 17.362406 17.073095 16.599579 16.415956 16.50609 17.00377 C7 H11 N O2 S 16.696722 14.972173 14.623481 16.568432 16.709352 13.697077 0 0 0 5-Aminopentanoic acid nullnullnull 6.553076 17.784111 18.230156 17.435043 17.112684 17.829313 17.431122 19.055603 19.015678 19.1354 8-C-Methylvelloquercetin 3-methyl ether 15.816833 0 13.528454 14.951739 17.501759 15.714808 16.166319 16.27923 15.676095 PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 15.707333 15.806625 16.207739 15.416731 16.08539 16.50277 16.394278 16.587675 16.338388 315.3132@3.874043:2 13.34693 18.451195 17.531794 17.139462 0 19.333302 13.768081 16.902445 14.226863 633.4445@1.6580111 16.25283 16.555233 16.60977 14.012101 0 16.232008 16.486034 16.662598 16.631504 375.3351@1.0540055 19.580513 19.788507 19.875322 19.556818 19.370054 19.946993 19.428339 19.478876 19.548487 555.1677@0.98800385 12.99612 13.060864 0 13.449535 12.273504 11.564149 0 12.161131 12.14051 C24 H24 N21 O3 S 16.5399 14.947409 14.41838 16.458487 15.862104 0 0 0 0 574.1546@6.335076 15.679893 14.318472 13.946358 15.849405 16.281658 15.7561655 15.615601 15.731239 15.595461 549.6205@3.4420364 0 0 15.5854025 0 0 0 0 0 012.680579 14.896569 14.958325 13.042856 12.442944 15.856936 16.309547 16.273085 16.430044 68.0271@2.7430255 15.685351 16.974794 16.62635 18.29392 16.310045 18.272356 18.649406 17.220936 18.813776 67.0431@6.5460925 15.74073 12.331476 11.547859 15.61376 15.965582 16.194103 16.402828 16.113234 16.096077 196.0933@8.321076 16.763834 16.343256 16.138151 16.199577 17.242718 16.356451 16.659689 16.582376 17.043497 239.1726@1.7720124 15.670601 15.573677 15.550296 15.707925 16.436451 16.472803 15.690871 15.861353 16.232101 85.0893@1.6090087 13.181152 11.629812 0 0 14.046699 0 0 11.689562 12.694357 723.6047@1.0480052 15.893775 16.061983 15.56861 16.627748 15.467256 15.71532 15.523011 15.783561 15.695418 6-Methoxyquinoline 16.28048 16.231503 15.998325 15.873637 15.707144 16.356434 0 0 0 120.0436@5.80907 16.948437 0 15.384379 17.011347 0 17.18742 16.745228 16.393675 16.512648 152.0565@6.6330795 15.966145 13.54846 0 11.550747 16.596771 15.494543 15.777409 15.415345 16.103432 208.094@5.882071 16.003607 14.759368 14.430583 15.811476 15.978241 16.025507 15.993005 15.79756 16.28155 511.9086@5.511067 15.2705145 13.08298 12.701089 14.988152 16.512402 14.623824 15.224906 15.127349 15.477601 60.0226@2.7500257 17.98742 16.608616 0 17.88076 0 17.810879 0 18.00568 18.260042 89.0844@5.278089 14.532477 0 0 0 16.506353 12.7473545 0 15.287892 14.330707 851.239@0.96700436 12.6341305 0 0 13.313591 12.3208 11.623424 12.097374 12.048487 11.952377 472.3103@0.9950049 15.377719 15.437363 15.564745 14.412372 15.466936 16.342909 15.204839 15.724728 15.480633 129.1515@4.220049 17.101986 16.45047 15.175316 15.048146 17.439457 16.537931 17.589666 17.406736 17.34679 579.8956@5.5100675 15.087712 12.970465 12.30121 14.90148 16.396889 14.608543 15.163296 14.991964 15.344539 210.1615@1.0850055 15.554229 13.2425785 12.24109 16.23917 12.715748 15.965716 13.690544 13.607446 13.365092 98.0369@2.7360256 15.226111 0 15.491696 15.735847 0 15.928217 17.145376 15.91001 14.566173 86.0374@2.7360256 17.279938 17.692602 17.279375 17.923738 0 17.881115 18.156868 17.148924 17.076189 266.2604@1.0540055 15.899002 16.1083 16.174028 15.837776 15.6773615 16.257038 15.79345 15.780206 15.815458 Elloramycin A null 3.3900359 14.172896 15.8676405 15.424462 15.053417 0 0 0 0 0 Penicilloic G acid null 5.8170695 :1 17.717522 16.283957 15.873445 17.723234 17.574726 15.269675 0 0 0 152.0654@1.9350193 15.505843 0 0 14.995768 16.629969 15.125494 14.7766905 14.809567 15.208844 PE(16:1(9Z)/P-18:1(9Z)) 15.813656 16.05471 16.126543 14.222795 15.768727 15.720163 16.141687 16.284716 16.220398 746.5838@1.1190057 15.337761 15.780232 15.866119 16.120522 15.0317 16.135729 15.227729 15.311605 15.607013 C13 H14 N7 O6 S 15.993778 0 0 15.693732 17.175287 0 0 0 0 308.1989@1.0120047 15.811976 16.086426 15.410219 0 13.429668 15.673778 13.648357 16.02009 14.011227 718.5529@1.1180056 16.997334 15.481515 15.597093 16.010769 15.369767 16.04245 15.191098 15.395434 15.181968 756.3412@0.9870046 14.9514675 14.843775 15.008998 16.264936 15.0872555 14.12743 15.206594 15.235116 15.305349 C18 H42 N12 O6 15.090072 14.564983 13.329096 15.196257 15.728292 15.516316 15.780334 15.619246 15.870726 158.105@6.2210736 15.738171 13.39205 0 0 16.0487 14.419697 15.302996 14.772469 15.922329 375.9347@5.509067 15.120602 13.332316 12.891214 14.977995 16.375414 14.639679 15.220226 15.085929 15.414124 837.8284@5.5070667 15.545265 13.846372 13.504696 15.412008 16.014914 15.157583 15.640839 15.517762 15.758248 Patuletin 3-(6-(E)-feruloylglucoside) 15.139152 13.583318 13.163493 15.223512 16.340614 0 0 0 0 68.0272@2.7500257 18.481968 16.974794 16.62635 18.29392 16.905964 18.272356 17.309902 17.233234 18.813776 605.3619@6.7140784 18.001112 16.920887 16.122606 17.78466 18.205627 16.860165 16.654608 16.710726 17.24243 222.1121@1.3010076 15.371335 14.464609 14.21394 15.226601 14.91008 15.447794 15.926783 16.268213 15.95422 179.0792@2.730025 18.319452 18.913137 18.500866 18.1515 0 18.203987 18.62008 18.490047 18.00109 868.2227@6.255078 15.960137 14.668496 13.363177 16.123676 13.641148 16.208044 16.231728 16.18828 16.057463 8-Chloro-5,7,4-trihydroxy-3-C-methylflavanone 14.250816 15.8896 15.5607815 0 15.125413 12.92147 16.2048 13.842055 14.980676 73.0898@4.824059 16.205927 16.176367 12.838022 0 16.544437 16.859463 13.803928 12.56415 14.121452 Pencycuron nullnullnull 5.8440704 14.609063 13.198752 13.082315 14.454428 16.045334 14.660664 14.807757 15.005449 14.740096 330.2764@1.0640053 18.260418 17.95133 18.332382 16.217617 18.249022 18.366972 17.780828 18.025913 17.793114 Firocoxib nullnullnull 6.7830787 15.382758 16.321487 16.350904 15.895528 15.653125 16.859268 16.815496 16.780668 16.601654 C40 H65 N4 O6 15.296808 15.3315115 15.842202 15.988951 15.684174 15.928888 15.536005 15.494949 15.684667 214.0623@1.6070107 16.757807 15.8427925 15.332875 0 17.597942 15.560332 16.971779 16.38842 16.971117 782.4887@0.9680046 14.999603 15.165261 15.274888 15.485201 15.041316 15.539553 15.216443 15.449697 15.208805 291.1901@8.294077 16.001627 15.902374 15.621051 15.760226 15.515177 15.798777 15.870629 15.793096 16.095089 315.3134@3.854043 15.833014 18.451195 17.531794 17.13919 0 19.333302 15.8714 16.902445 14.226863 340.2969@1.0540055 15.542821 15.665392 15.814658 15.461096 15.295195 15.75679 15.501215 15.438856 15.4051075 647.8851@5.5150666 14.763886 12.545929 0 14.576248 16.024685 14.161998 14.807153 14.717463 15.041103 174.1118@8.501077 20.340303 18.656134 19.903976 21.309013 21.027744 20.15906 20.354794 20.258245 20.143305 583.3492@6.664078 17.942017 17.161486 16.101831 17.718172 17.818113 16.219887 16.720043 16.721941 17.334248 515.2941@3.6960402 15.849185 14.984419 14.191985 15.732274 15.904894 14.885792 14.910033 14.972217 15.304779 364.2094@1.3340075 13.567005 12.17055 13.213257 14.299066 14.016634 14.137873 14.073891 14.563971 13.918956 673.4548@1.0030048 15.111625 12.80997 15.288433 12.618156 15.178509 14.588774 15.125292 15.928842 14.1325 426.2965@1.1800061 13.883312 14.402346 12.239002 13.592924 14.675075 12.576721 12.024447 13.792078 13.714675 C27 H37 N18 O4 15.005273 15.033939 15.028726 15.934612 14.961494 15.442554 15.044736 15.466491 15.179326 312.2657@0.9960053 15.320342 15.789889 15.360161 0 14.692724 15.150223 15.275105 14.930091 15.585257 561.3354@6.5210752 17.802391 17.062078 16.027172 17.589989 16.952877 16.813744 16.678888 16.714231 17.261553 Ingenol 3,20-dibenzoate 13.028252 12.926851 12.521111 13.996826 14.257019 14.865443 15.502211 15.335913 15.587309 923.2604@0.9620046 12.861475 12.89671 11.320236 13.3954 12.616319 11.8328905 12.376397 12.321646 12.17055 C28 H33 N22 15.143743 15.194334 15.235491 16.052313 15.213826 15.580259 15.185069 15.460328 15.2265625 589.418@1.5150094 15.166555 16.274996 16.368797 14.359062 14.435084 16.077253 15.1362705 15.542639 14.973473 C7 H11 N O2 S null 4.30605 15.433619 14.674248 14.392117 15.357895 16.378313 0 0 0 0 489.2759@6.3280754 14.9335985 13.836247 13.599331 14.715801 15.70876 14.837923 14.535701 14.5540495 14.963122 507.215@1.0900054 15.007159 15.302389 15.492072 0 14.873973 14.847792 15.74415 15.49835 15.314123 96.0213@2.7360256 18.164196 16.634598 16.229944 16.180298 0 17.876385 16.409126 16.447245 14.748141 117.0789@6.5460763 17.784111 18.139517 17.594156 17.112684 17.211964 13.035659 13.504696 12.5589 0 C22 H4 O26 S 14.579729 12.3888235 0 14.437362 15.784277 14.001321 14.666224 14.518653 14.901433 282.1675@2.8280268 14.843922 15.463749 0 14.954787 0 0 14.67959 15.01511 14.248372 382.2718@1.1270059 12.176173 13.310471 0 12.460199 13.315716 0 0 0 0 515.2939@3.8200421 16.839056 15.889551 14.787546 16.759056 17.018082 15.76914 15.657793 15.823367 16.16777 Lankacidin C nullnullnull 5.8440704 14.758796 13.494105 13.107381 14.587484 15.614968 14.708221 15.111911 15.130168 14.949598 335.3164@1.1290058 14.579198 14.257977 14.002639 15.263562 13.829029 15.339815 14.26158 14.974638 14.325235 60.0044@5.8580656 15.332351 0 0 15.349972 15.401546 15.130691 15.475828 15.3824215 15.639792 3-Buten-1-amine null 1.6110154 12.285979 0 0 0 13.468496 13.383569 0 0 0 > limit null 4.306037 15.626279 14.213711 13.704552 15.796851 15.8817835 0 0 0 0 C27 H41 N18 O4 nullnullnull 1.0870054 14.239375 14.763576 14.954787 18.11446 16.818195 15.574564 16.313185 15.422984 13.440351 Erythrono-1,4-lactone 14.554528 13.445403 0 14.16475 15.570775 14.807103 15.429538 15.438825 15.689834 86.0373@2.7310252 16.079319 17.692602 17.279375 17.923738 0 15.374394 0 16.673447 17.076189 83.0379@5.882071 15.454171 14.418709 14.292969 15.38107 15.235416 15.386839 15.192369 15.032261 15.26609 C15 H30 O9 15.069031 14.494168 13.951376 14.555967 14.644532 15.149629 15.418313 15.650294 15.628218 462.1234@0.99500453 12.614249 12.599447 0 13.311464 11.8603115 0 12.000705 11.670213 0 357.36@3.8340423 0 14.587777 13.245552 0 0 11.85331 0 0 0 925.2577@0.9620044 12.070792 12.418116 0 12.626165 0 0 11.82774 11.876901 11.689562 294.1485@1.7750127 14.736084 13.932953 13.517178 0 15.7924595 14.601364 14.946221 14.789686 15.150185 172.1205@5.9730725:1 15.2744875 14.092178 12.628901 0 14.543999 14.48715 14.726911 14.29749 15.460744 > limit null 3.392035 15.315645 14.104271 13.845881 15.57119 0 0 0 0 0 1193.8058@0.94800234 11.648357 0 11.373408 15.276852 11.391781 0 0 13.020285 0 C7 H6 19.425694 0 0 20.216717 15.605422 0 0 0 0 > limit nullnullnull 0.9710047 15.417753 15.554379 15.01389 15.279718 14.489534 14.24585 15.766529 15.336925 15.34145 559.32@4.108047 15.51936 14.820329 13.846176 15.405706 15.757468 14.851798 14.549724 14.778795 15.032821 471.2677@3.4240367 16.353819 15.628758 14.395868 15.30624 16.49481 15.468274 15.434564 15.35511 15.744466 605.8595@6.7310786 17.241667 16.416634 15.331616 17.010374 17.427917 16.102734 15.86875 15.923304 16.472706 204.0518@2.7650263 0 0 15.375786 0 0 0 0 0 0 351.3117@1.1100059 14.344989 0 14.212345 15.573677 13.896049 14.973024 14.3612585 15.179948 14.635491 428.226@6.247082 13.927871 11.601307 0 13.585197 15.46148 13.642955 13.70973 13.60467 14.089036 521.5884@2.6110234 15.395267 14.382218 15.934773 15.300031 13.245405 15.948595 15.287857 15.813105 15.564031 126.0316@2.6680243 12.830713 13.746199 18.052887 0 0 0 15.623482 16.375446 16.4439 454.2415@3.2550337 16.08246 15.502801 14.669992 15.98005 0 15.611572 15.235678 15.271829 15.4863 139.0606@6.788079 13.43593 14.258713 15.441194 14.179053 0 13.832001 0 13.636964 12.890454 533.3022@6.414077 14.529919 13.363997 13.126059 14.302425 15.29885 14.309903 14.190443 14.122343 14.523194 C13 H26 O8 15.030064 14.403079 13.7154255 14.888697 14.1147175 15.0333805 15.088 15.618415 15.352044 401.1126@6.3720775 14.732167 13.36071 12.59968 14.690816 15.3318615 14.373952 14.964882 14.947409 15.16184 PE(14:0/22:2(13Z,16Z)) 15.258823 15.418545 15.510764 13.312882 15.023321 15.093541 15.425249 15.546834 15.487903 243.1794@1.0620053 13.865636 14.245479 0 15.47285 13.758223 14.213331 14.093336 13.921842 13.727069 C27 H53 N4 O7 nullnullnull 1.2790071 15.204418 15.192909 15.103288 13.928427 15.50336 14.820429 16.506075 17.117277 16.595053 129.1515@3.9950452 15.3531475 15.991876 12.642728 15.623739 0 15.810145 15.356934 15.352595 0 86.0375@2.7270257 0 17.699587 17.285555 0 0 15.401613 15.020546 15.6448145 17.065216 Nitrothal-isopropyl null 2.4280212 17.400196 16.906502 17.027517 16.77122 15.59231 16.838392 0 0 0 521.5889@3.7440412 16.411858 16.692165 16.412172 16.494652 15.525153 16.760355 13.626736 16.355867 14.22581 150.0889@1.7730123 14.528881 14.2968445 14.289011 14.088954 15.460297 14.574416 15.011533 15.212116 15.121898 Quercetin 3-(6-malonylglucoside)-7-glucoside 15.825604 15.015676 14.6279335 15.82282 15.881712 0 0 0 0 3?-Hydroxy-4,4-Bisnor-8,11,13-Podocarpatriene 14.125575 15.361876 13.624681 13.461351 12.929073 15.1442995 12.100006 12.237808 13.472182 942.9839@6.5590763:1 12.242281 14.324813 14.385863 12.310897 0 14.975222 14.748717 14.8814 14.430518 100.0461@1.609012 12.8157835 12.037547 0 0 13.701199 11.307201 12.33985 12.0539255 12.9621725 60.0227@2.7500257 17.98633 16.610332 0 17.88076 0 17.810879 18.205908 18.00568 18.25909 583.8508@6.664078 17.109056 16.366407 15.242021 16.895422 16.484083 15.334693 15.9154825 15.942972 16.54995 170.1055@6.55208 17.491 15.449987 13.997709 16.931522 17.91987 17.87847 17.932348 17.790636 18.196829 > limit nullnullnull 1.0860056 13.813882 13.763938 13.671652 0 12.862831 13.454556 15.271426 14.473262 13.911766 3-(7-Methylthio)heptylmalic acid 13.488594 13.226413 12.970645 13.824561 14.901197 14.671541 15.0354 14.986998 15.112765 633.4443@1.6570113 16.25283 16.555233 16.60977 13.211736 16.095272 16.232008 16.486034 16.55839 16.631504 627.3751@6.896078 17.214403 17.126865 16.060507 17.719189 17.671022 16.78979 16.576027 16.596947 17.165329 354.2757@1.0760071 14.8539915 13.926111 14.842989 14.339572 14.857982 14.798724 14.497727 14.659828 13.968757 907.2485@0.9680046 0 0 0 0 0 0 0 0 0 DG(17:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2] 14.460072 14.348245 13.280771 14.544662 14.476935 15.868846 12.811173 14.198751 14.343948 749.3989@0.9770045 13.45018 13.6114855 13.868243 14.802719 13.285113 14.153709 0 14.425609 13.2946205 905.8186@5.5100675 14.807708 13.115532 12.756765 14.693813 15.005932 14.37565 14.877332 14.796293 15.050359 C7 H4 N2 O4 14.222493 14.779821 14.70266 14.56266 14.521049 14.330357 15.470182 15.123233 14.9719925 C27 H51 N O7 14.846862 15.022497 15.108197 12.731318 14.907078 14.823814 15.126824 15.350594 15.489471 707.2071@6.345075 13.414949 14.5768385 13.950556 13.699246 12.644307 13.388152 13.675626 14.114067 14.047464 741.6299@1.0530051 17.522474 15.395333 14.923513 18.306751 14.415874 17.776459 14.21614 13.522459 17.687717 414.0778@5.861073 12.905951 11.968666 12.047464 12.521111 15.224567 12.855453 12.611947 13.247631 12.055282 366.1884@2.4180207 14.886554 13.900584 12.974056 14.467732 15.146768 14.186656 13.944071 14.063563 14.390438 589.4182@1.5140096 14.816334 16.240026 16.368797 14.350041 13.896616 16.077253 15.1362705 15.270331 14.971229 129.1515@2.7990265 15.723261 14.809818 13.342491 15.011445 14.911063 13.465566 14.14059 12.818782 0 5-Aminopentanoic acid nullnullnull 6.553076 :2 17.711445 18.231695 17.679968 17.92768 17.243685 17.431122 19.041416 19.015678 19.07802 C17 H22 N2 O5 S 13.64487 13.266494 13.155451 12.50606 14.249781 15.2469635 0 0 0 345.0165@5.643069 14.427706 12.994884 12.959458 14.47231 15.221059 14.312812 14.384446 14.425872 14.642389 344.2586@1.0890057 14.753897 13.235865 14.762538 12.060358 14.783561 14.237658 0 14.516439 13.682336 494.2321@6.331079 13.668109 11.295196 0 13.398343 15.123393 13.301925 13.385997 13.124122 13.750813 Chlorophyll a nullnullnull 6.135042 17.551655 16.972227 0 17.347336 0 17.001574 0 0 17.346333 C7 H6 null 1.2610055 15.423773 14.957057 14.423182 15.233245 15.008866 0 0 0 0 384.1346@6.083073 13.933137 12.150382 11.691744 13.669771 15.1112585 13.502956 13.630039 13.501962 14.025313 577.3264@6.500077 14.29842 12.970825 12.7372465 14.111462 15.276342 14.078651 13.960002 13.91317 14.4018135 677.4703@1.8490133 16.24414 16.508228 16.571056 14.752014 0 16.174185 16.558973 16.67433 16.658045 > limit nullnullnull 5.5160685 14.161526 11.95964 11.390706 13.957828 15.142984 13.581671 14.288073 14.178354 14.460264 174.1155@4.368053 15.563196 0 14.464227 0 15.164043 0 15.462374 15.012493 15.41871 C23 H34 N5 O 15.1582155 14.480916 15.279176 13.77283 14.90858 14.949234 0 0 0 C29 H18 N15 O6 0 11.60177 0 13.845098 15.351181 12.779719 0 0 0 C31 H20 N12 O7 15.172115 12.433846 12.075146 15.363348 14.130972 12.779515 0 0 0 157.0855@6.5540776 15.023884 14.208692 13.565935 12.078817 13.320376 14.205412 13.676177 13.957556 14.5687275 215.138@8.511077 14.359338 13.965154 12.630495 0 13.973338 14.221511 14.735132 14.349073 15.183868 Ala Trp Trp 0 14.86945 14.486898 0 0 0 0 0 0 958.9582@5.6950693 13.180841 13.947911 15.296307 13.005449 0 13.306774 13.145773 13.178353 0 853.5748@3.1460316 12.989039 15.167928 15.3085165 0 13.154976 14.479275 13.508043 14.149905 13.690544 311.0321@5.749069 14.668496 12.1507 14.108442 14.466714 18.64794 14.581318 14.57264 14.356109 15.505532 958.9591@6.116073 0 14.320942 14.500281 0 0 13.626279 13.089451 13.498101 13.177731 129.0424@7.0230784 19.946438 17.793266 18.084465 19.959208 21.02851 20.04535 20.218237 20.060926 20.011019 243.2556@3.9010434 12.343741 13.907829 14.575362 13.988951 0 15.162549 14.027128 13.844706 0 68.0273@2.7360256 18.481968 16.974794 16.62635 18.2857 0 18.272356 18.649406 17.249401 18.813776 Ala-Phe4Cl-OH 13.776947 14.155925 14.509156 13.948092 14.115612 13.68661 0 0 0 983.2442@0.9630064 0 0 0 12.392854 0 0 0 0 0 238.2291@1.0640053 14.69724 14.378633 14.630722 12.615399 14.631234 14.758276 14.261287 14.471547 14.241983 C22 H39 N11 14.618328 14.820628 14.965513 12.173366 14.409325 14.603801 14.917651 14.928009 14.869931 > limit null 3.392035 :3 13.2502985 13.778591 13.2579775 14.795888 0 0 0 0 0 545.3922@1.4040084 14.55315 14.968982 15.210861 0 0 14.749347 14.626793 14.832593 14.70574 96.0935@1.0650054 13.971005 14.517669 14.682391 14.106154 14.431628 14.801253 14.498787 14.692888 14.632542 446.0998@5.83307 12.941048 11.972261 12.025832 12.623425 14.864621 12.898602 12.584727 13.084642 12.043711 410.0375@6.5550847 0 12.921097 12.681677 0 0 0 14.448632 14.307699 14.605133 385.1389@2.8810275 0 15.691689 0 0 0 0 0 0 0 218.1877@1.0370055 11.977281 14.577369 13.022195 12.579788 0 15.490913 12.091765 11.326429 12.920354 459.262@1.0990056 16.790222 17.062859 17.585806 17.394354 17.516754 17.472628 17.23665 17.401897 17.322008 191.1519@4.6850553 13.725366 13.64712 13.806147 13.683542 15.0912695 13.877188 14.18797 13.582141 14.24243 471.2678@3.4230359 16.353819 15.628758 14.395868 15.13555 16.49481 15.468274 15.434564 15.35511 15.744466 Streptomycin nullnullnull 5.422065 0 17.350483 15.215685 16.136091 0 17.458654 14.562601 0 0 88.0526@2.6600244 13.42469 13.00387 13.157978 13.758639 13.753113 14.099594 13.548942 13.572582 13.921655 526.2441@8.525074 0 13.612638 0 0 0 12.14625 13.24585 13.102632 12.869208 172.1205@5.9730725:2 15.2744875 14.092178 12.628901 0 14.543999 14.48715 14.726911 14.296701 15.460744 693.4136@7.224078 17.674791 16.840422 15.94146 16.65038 17.017939 15.840409 16.358444 16.38529 16.131737 Asn Met Lys 0 14.98793 15.030667 0 0 0 0 0 0 539.8246@6.4380765 16.37431 15.676149 14.99006 16.396572 16.689466 14.764872 15.4937 15.556626 16.028942 695.5734@1.0630056 15.187004 15.033294 15.109953 0 15.15786 15.2365 14.946176 15.050912 14.980453 N,N-Dimethyltryptamine (DMT) 16.285349 13.396872 0 16.387142 13.859438 16.103228 15.969881 15.248446 15.684721 353.3269@1.1030058 13.67342 13.779001 13.553149 15.093211 13.81027 14.645433 13.492354 14.476366 14.301853 Tyrphostin B44 (-) null 5.8070703 0 12.571989 12.071127 0 0 0 0 0 0 769.6577@1.2100066 13.958916 13.861378 14.026091 14.30905 13.271025 14.818882 12.442685 13.898979 13.89425 315.3132@3.854043 15.832816 18.451195 17.531794 17.139141 0 16.029222 15.8714 16.902445 0 174.1156@4.1370473 15.228931 16.35437 13.911579 11.465056 0 16.63705 14.666613 15.278087 14.745307 148.0162@0.9950049 14.630893 14.529919 14.367278 14.005799 14.675846 14.573943 14.370824 14.359338 14.496792 130.9543@5.776034 14.237508 14.518469 0 14.794923 0 13.664114 0 13.642278 14.142028 178.0855@1.2100066 13.888743 13.940772 13.5209875 14.489284 14.266493 14.239822 14.769167 15.084186 14.764353 C27 H41 N18 O4 nullnullnull 0.9840046 14.17313 13.864186 16.007158 18.11446 16.818195 16.721567 16.313185 16.341553 13.812778 115.0631@1.6150082 12.583788 11.733863 0 0 13.459431 0 0 0 0 432.3427@1.1690065 14.129525 13.968757 14.121939 14.39774 13.781873 14.386064 13.970825 14.61471 14.249336 8-Hydroxydihydroergotamine 0 15.267116 13.05596 14.107544 13.399012 14.70973 0 0 0 188.131@4.2860518 13.766218 15.993424 0 0 15.769502 16.533619 0 15.621594 16.272758 841.4864@5.9380746 15.813105 15.681979 15.035659 15.590616 0 15.669355 15.20503 15.2842455 15.86317 291.1905@8.294077 16.00165 15.902374 15.620506 15.759238 15.514344 15.797762 15.871617 15.791901 16.095089 342.2884@5.354065 14.889076 14.83945 15.148159 14.790807 15.568194 14.734392 14.805794 14.83116 14.788616 285.2666@2.3440201 13.871232 13.432151 13.91998 13.422853 0 14.69968 13.471293 14.079652 13.941139 687.5655@0.9650044 14.211509 14.292465 14.622337 14.8008995 14.100498 14.2817135 14.335948 0 13.736825 365.3636@1.0780056 12.511753 11.85331 11.448632 14.840631 11.647907 12.515946 12.514467 12.585901 11.956738 398.2387@1.0530051 13.6061735 13.815583 0 13.529919 12.300352 14.607735 13.026524 14.078485 14.04593 711.2024@6.3390746 14.36345 13.774479 13.324602 14.587894 13.803425 14.506493 14.504819 14.611082 0 385.1386@2.5600233 15.104966 14.745569 15.204381 14.83536 0 14.967272 16.272028 15.929698 16.223795 C7 H6 null 1.131006 14.479527 14.030149 13.976563 14.940313 14.670158 0 0 0 0 > limit null 3.3930357 13.992938 13.728026 13.262388 14.835901 0 0 0 0 0 299.1793@2.152017 14.052993 13.827343 13.858273 13.841073 14.908956 14.63753 14.374903 14.308197 14.482114 nullnullnull 6.5310764 16.925867 16.195717 15.169142 16.718906 15.753139 15.924487 15.771077 15.809114 15.024187 114.0317@2.512017 17.247547 15.852675 15.458118 16.930101 16.513943 14.869835 17.333801 13.862444 15.690352 152.074@1.9350237 15.505843 0 0 14.995768 16.628674 15.125494 14.768391 14.809567 15.208844 227.2606@3.8670425 0 14.106645 13.218563 12.715319 0 14.605133 0 0 0 C5 H14 N O5 nullnullnull 8.525074 16.824585 16.96645 16.701523 17.348848 16.663822 17.238964 18.003286 17.83972 17.873552 958.9584@5.6930676 0 15.347033 15.585578 13.214927 0 13.665892 0 13.462119 0 137.0524@6.529076 14.713172 14.901291 0 14.492041 14.65994 14.722274 14.076816 14.237433 14.31437 > limit nullnullnull 5.510072 13.844999 0 0 13.676288 14.6033945 13.346652 13.994266 13.857495 14.2089205 C19 Sphingosine-1-phosphate 14.164985 13.63481 12.990812 13.627648 13.81948 14.203196 14.408727 14.669661 14.642898 C23 H53 N4 S2 12.764872 12.550025 12.666447 12.832099 12.471167 13.036174 13.735451 14.678655 13.998856 487.3491@1.1960063 12.877858 12.889884 0 12.93406 13.387882 0 0 12.816383 12.829921 534.2473@1.0990056 14.127832 14.578077 14.994352 14.602989 14.532782 14.386468 14.692125 14.901433 14.526072 285.2665@2.6830246 13.211585 13.355764 13.682007 13.282509 13.3549385 14.383704 12.682994 13.485955 13.510764 72.0583@1.1930051 13.854186 14.636909 13.810169 13.893397 0 14.81958 0 12.93958 14.348245 129.1516@4.2260485 17.101986 16.45047 15.652593 15.048146 17.425749 16.537931 17.589666 17.406736 17.587234 336.1022@6.772079 15.350904 16.321487 16.350904 15.602061 0 16.892448 16.815496 16.791225 16.601654 282.1786@2.8130267 0 0 0 0 0 0 13.063058 13.68036 13.033423 715.4265@7.582079 15.568372 0 0 15.353733 16.010702 0 0 0 0 82.0781@4.614056 0 13.322209 12.535519 12.701956 0 13.701739 0 0 0 549.1627@5.796078 0 0 0 0 14.678544 0 0 0 0 344.2918@1.0620053 14.090857 13.917746 14.193449 11.995767 13.915039 14.183325 13.8204775 13.968666 13.880445 370.2057@8.327076 0 16.863811 0 15.7728815 0 17.759796 17.693676 17.59915 18.15716 510.1597@1.0120047 14.692125 14.317059 14.026005 0 13.655866 13.291459 11.656871 12.704121 11.8009 340.1734@3.4390364 14.233844 12.755722 12.025485 13.838317 15.081567 13.74252 13.22204 13.431237 14.137472 > limit null 4.30505 14.618156 12.888743 12.437492 14.779821 14.763265 11.6821165 0 0 0 174.1122@6.4200816 13.99912 12.731107 0 0 0 13.705524 0 14.038576 0 > limit nullnullnull 1.1030058 13.0868 13.645884 13.86863 0 12.300638 12.617927 14.529613 13.845881 13.522826 715.9229@7.325079 16.396856 14.9706 0 16.104845 15.917465 0 0 14.442749 15.669578 413.074@6.3780756 13.9501915 13.67816 13.598168 13.983261 14.557763 13.780129 14.1791315 14.104762 14.228668 549.1558@5.8520703 0 12.5216 12.074811 13.8292265 0 12.7052 13.430976 13.130569 14.0168085 766.4749@1.1110055 13.9924965 14.381745 14.593508 11.49085 13.639906 14.333156 14.185185 14.110238 14.260699 219.1105@2.4030216 13.843529 13.021326 12.636397 13.565935 14.6246805 13.808562 13.199825 13.173522 13.514344 > limit nullnullnull 1.1030058 :5 13.559378 14.228594 14.55267 11.329796 13.660998 13.851164 14.384987 14.257904 14.167731 581.2647@8.637073 0 12.182705 0 0 0 0 0 0 0 257.2712@3.9050434 0 12.867085 14.4214735 12.34485 0 13.17274 0 13.210976 0 933.63@0.9630049 13.741467 0 13.317696 14.021674 14.151254 12.849796 13.360161 14.578136 12.181152 C10 H11 N O3 16.80292 17.764471 16.920422 17.063353 16.024231 0 0 0 0 C21 H40 N7 O7 13.835261 13.024274 12.459687 13.696968 14.3926525 13.598168 13.014718 12.968847 13.344573 328.1799@5.1420636 12.771696 12.149747 11.390169 12.662223 13.405807 12.559137 11.708653 11.895953 12.146569 280.1312@1.0940055 13.706928 14.192216 14.385324 13.352595 13.944437 14.314087 14.232046 14.34277 14.393659 C22 H38 N14 O3 13.746095 13.054265 12.389093 13.671321 14.41171 13.567838 12.7603035 13.022715 13.021326 85.0893@1.0650057 12.413363 13.354662 12.06002 13.573647 11.697401 12.99612 0 12.644082 11.603163 340.1885@1.143006 13.614825 12.59549 14.090361 0 13.059513 13.679041 14.060696 14.29584 13.726111 603.3477@3.8870435 14.648189 13.757598 12.257682 14.617583 14.79918 13.722808 13.431237 13.432672 13.760097 (24R)-1?,24-dihydroxy-22-oxavitamin D3 / (24R)-1?,24-dihydroxy-22-oxacholecalciferol 13.656425 13.215987 13.627305 13.319955 13.634471 13.776124 12.70174 13.103616 12.732591 339.2055@1.7740126 13.51311 12.92147 12.615859 0 14.553928 13.852725 13.603046 13.48696 14.024706 312.2655@1.0640053 14.432216 14.573411 14.651163 12.068107 14.3126 14.545327 14.6406975 14.47472 14.444626 8-Hydroxydihydroergotamine null 5.735069 0 12.077817 12.66977 11.82257 0 12.774787 0 0 0 C23 H28 N17 O7 S 14.413363 12.317695 11.622968 14.186114 14.770715 0 0 0 0 C14 H22 N7 O2 13.243769 12.159555 13.25989 14.093747 13.551348 14.250076 13.934152 14.48161 13.884075 306.0191@2.8450272 0 0 15.623482 0 0 0 0 0 0 541.3283@7.7250805 15.099717 14.565518 11.794822 14.894628 0 14.668275 13.163807 13.980408 14.648302 3Z,6Z,8E-Dodecatrien-1-ol 13.74515 13.644982 14.149905 13.615514 13.46926 13.709621 13.19998 13.279901 13.351906 368.0889@5.9990716 0 0 12.608254 0 14.508413 13.582966 13.164122 12.797053 13.79472 C18 H10 N O15 S 15.371164 14.826747 0 13.954832 14.194295 14.764302 14.185572 0 14.108279 641.593@1.0420051 14.181929 12.682994 13.899829 13.147523 13.917932 12.869979 14.571101 13.851457 12.902564 C17 H32 N7 O5 13.88054 13.848917 13.416402 13.880253 13.835557 14.378837 13.346375 13.538067 13.620792 973.8054@5.5090723 14.118859 12.476998 12.178354 14.092674 14.144897 13.72909 14.176563 14.094985 14.320308 309.2187@1.0860056 14.160581 14.06903 14.182549 0 14.231071 14.128881 14.923002 14.957964 0 192.1357@1.2850072 13.982905 13.99815 14.23017 13.796242 13.997179 14.28077 14.021068 13.855452 14.0633955 C20 H14 N2 O3 19.912865 17.96645 17.495441 20.13282 14.863799 16.507175 0 0 0 958.9584@6.627372 12.802314 13.425478 13.3841095 12.937005 0 13.879392 14.21356 14.033594 13.84921 C23 H16 N3 O2 0 14.274379 14.375108 0 0 0 0 0 0 380.2899@1.136006 0 0 15.690434 0 16.412834 14.347068 16.461687 16.597748 16.829166 525.33@3.4560366 13.188898 12.9353485 12.832297 12.9091425 12.812578 14.410119 14.171645 14.278594 14.031271 alpha,beta-Dihydroxyethyl-TPP 0 12.028943 11.732168 0 0 0 13.569382 13.366459 13.8087635 132.0784@1.6160108 13.401013 13.348866 13.468879 13.267957 13.693922 14.413892 13.657989 13.597937 14.102057 382.1085@2.776026 16.52937 19.19022 18.87841 0 16.337116 16.503733 17.221983 17.123201 16.618988 644.4559@4.7710567 14.723767 14.779155 14.900065 14.674192 14.522888 14.718694 14.754209 14.7691145 14.702768 C19 H18 N5 O18 0 11.557464 0 0 0 0 13.104107 12.975847 13.473071 752.4714@1.1070056 14.062889 14.195373 14.577784 12.497602 14.3223505 14.173677 14.452177 14.589886 14.385593 C27 H31 N3 O7 S 14.448892 12.590821 11.603163 14.302068 0 0 0 0 0 162.1254@1.1630063 12.628901 13.925555 12.958915 12.634811 0 14.533025 12.6197605 12.7473545 13.772727 958.9587@7.1922646 0 0 0 0 0 0 0 0 0 14-Deacetylnudicauline nullnullnull 1.0120047 :6 21.65971 22.429037 22.171589 16.596539 21.181854 21.7306 21.901865 21.697172 22.110672 672.4163@1.0200051 13.287568 0 13.432412 0 13.728877 12.919422 12.616549 14.257314 0 60.0228@2.7280254 0 0 0 0 0 0 18.205908 0 18.260042 418.2327@1.1400057 14.471357 16.08599 14.593858 0 13.37504 15.040976 14.546412 15.383501 14.698868 603.3462@4.5370536:2 17.98557 17.15456 16.104721 17.922647 18.224981 17.10833 16.844791 16.951523 17.30461 296.0829@5.901071 13.531869 12.697619 12.621593 13.291459 14.324743 13.577547 13.310897 13.412835 13.594791 99.1046@5.0080643 13.252073 0 13.25724 13.60733 13.275543 13.709407 13.076148 14.194603 13.315999 756.3428@0.9870046 14.9514675 14.859922 15.067686 16.264936 15.0872555 14.468178 15.206594 15.235116 15.305349 C14 H37 N14 O6 15.249521 14.7360325 0 15.122665 15.236799 14.653405 0 12.833681 14.517177 311.3547@3.8330424 0 13.486081 14.982861 13.737776 0 13.374224 0 12.260331 0 982.248@0.9620018 11.62388 11.957102 0 13.132982 12.080483 0 0 11.552189 0 Fortimicin A nullnullnull 3.5130372 13.874117 13.454171 12.890075 13.885221 14.36557 14.142825 13.875365 13.968396 14.186888 1071.2943@0.9600059 0 0 0 0 0 0 11.409391 0 11.292321 749.3989@1.0860056 13.014892 13.097044 12.114393 13.421538 12.667334 14.377889 0 13.052908 12.913263 322.135@3.1240315 0 0 13.782691 0 0 0 0 0 0 135.1047@2.6280234 16.640724 15.967497 14.718159 13.29663 0 0 14.013323 14.363314 16.93437 88.0529@3.1910353 12.874212 0 13.601887 0 12.276707 13.929258 13.379378 15.48019 0 246.1264@2.152017 13.251631 13.273212 13.2488165 13.099676 14.283378 13.874501 13.570923 13.580965 13.641375 C7 H12 O10 S 12.309477 13.701415 13.345683 0 12.415213 11.549786 14.277723 12.751125 13.15782 454.2408@3.4240367 16.740795 14.918304 14.904729 16.657515 14.720565 15.889242 15.734947 15.72526 16.14115 652.3305@4.798056 13.377617 12.285979 0 13.278739 14.044736 12.510764 12.113417 12.284246 12.322773 905.2501@0.99600476 13.177887 13.226714 12.932584 13.72334 13.224152 12.847253 13.42561 13.161447 13.040803 186.0501@5.883071 13.856912 12.403811 12.217654 13.6775 14.082066 13.981389 13.790247 13.543878 14.065752 Ala-Phe4Cl-OH null 6.569077 13.747145 14.076398 14.452498 13.918677 14.115612 13.614825 0 0 0 680.4864@4.827058 16.161074 16.278395 16.285275 16.26226 16.09222 16.194508 16.270313 16.319107 16.28298 608.3043@4.5370536 13.497852 12.325868 0 13.386267 14.050784 12.557703 12.312883 12.207319 12.736825 > limit nullnullnull 1.0860056 :7 13.631972 14.237135 14.224454 0 12.785657 13.395802 14.198061 13.685078 13.728452 283.3234@3.879043 13.6052475 15.19021 13.973428 13.811073 0 13.784839 13.572464 13.791163 0 301.0633@2.4790218 0 14.612984 14.666335 14.229269 12.531625 14.798371 15.23635 15.039562 14.628104 666.4697@4.8730583 14.52711 14.632542 14.696532 14.5745945 14.49448 14.574298 14.639115 14.634811 14.565875 Ornaline null 4.30205 13.344018 12.650603 12.451468 13.303353 14.279103 0 0 0 0 250.1761@1.2460068 13.6510515 13.786881 14.262315 13.559975 13.512246 14.371913 13.943889 13.652509 14.092674 396.0723@5.8670855 12.760511 12.294046 0 13.061034 17.15276 0 11.889884 0 12.681018 471.2676@3.6740403 14.515822 13.875654 13.2227955 14.26803 14.720565 14.340824 13.858466 14.001584 14.415411 627.8765@6.903078 17.22353 13.991344 15.346514 16.99838 16.689848 16.058584 15.820253 15.372933 15.974437 447.3519@1.0530043 12.066425 12.665113 0 13.079318 11.931477 0 13.184256 0 0 96.0894@1.0670053 13.935625 14.525214 14.61039 13.933045 14.518284 14.621307 14.467032 14.541157 14.918071 412.2503@1.1760064 13.194296 0 13.473959 0 12.416798 0 12.795025 14.228744 0 C21 H43 N O10 13.150223 12.389361 13.189824 13.837825 13.580848 14.008954 13.673199 14.013759 13.672867 Arg Arg Gln 13.912328 13.506185 12.980676 13.886554 13.485201 13.5258875 12.645883 12.743361 13.0317 612.2605@1.0440053 13.484697 14.303567 14.085057 0 13.186732 13.477379 14.021587 13.481043 13.856328 709.4113@5.360065 13.749555 0 0 13.423641 14.381948 13.896995 13.598751 13.491102 14.082399 199.1923@1.1210045 11.894818 11.753218 0 13.582612 12.269127 12.5586605 0 12.718319 11.772727 715.9287@7.330079 0 13.207014 0 0 14.879775 15.484194 15.079318 13.141468 15.669578 313.2971@2.6520245 12.128317 11.953105 11.929628 11.916253 12.118617 12.860893 11.657765 12.262682 12.13603 Serotonin null 4.3040495 13.294764 12.563672 12.381273 13.438402 14.08912 0 0 0 0 196.1416@1.1900076 0 0 11.453271 12.046101 0 12.058668 13.118292 13.4382715 0 C8 H11 N5 O 18.885708 16.887566 16.315434 18.698824 19.021246 14.613616 0 0 0 390.2762@1.9880152 14.308908 15.579846 13.766529 15.019895 0 14.416666 14.823217 14.031701 14.086385 749.3985@0.97600454 13.45018 13.6114855 13.868243 12.681238 13.033595 14.153709 12.6827755 14.425609 13.2946205 null 7.619038 15.241052 14.733174 0 15.10836 15.558091 14.823069 0 14.158768 14.752223 757.2148@0.9700045 17.346098 17.653118 17.017841 17.003462 15.834075 15.8834305 17.743526 17.23047 17.498148 634.3647@7.716079 15.633619 0 0 15.140271 16.793196 14.238107 14.320236 13.262536 14.800697 799.4175@1.0120047 13.228518 14.178121 13.620106 0 12.439831 13.299923 12.168986 12.25237 13.24941 203.0345@5.6250625 0 13.10509 11.937373 0 0 12.230921 0 0 11.991876 769.6592@1.0410051 13.682775 13.566768 13.804131 0 13.942056 13.965604 13.708437 13.864767 13.982636 > limit nullnullnull 3.4400363 13.411245 13.859341 14.055536 0 0 13.483942 13.832296 13.869016 13.730364 nullnullnull 5.834049 0 13.199518 12.675957 13.119752 0 11.671984 12.011227 11.976206 0 340.1097@5.982072 13.716284 12.0098295 11.9229555 12.799889 14.079152 12.4607115 12.323336 12.247037 12.606405 C10 H22 O4 13.443203 13.816884 13.782384 13.29304 12.84235 14.247409 13.013148 13.071797 13.625253 359.1992@5.1860614 12.751753 12.085473 0 12.847253 13.500469 11.982281 0 11.693051 11.946541 430.1966@1.0770053 12.911579 12.697619 13.270441 12.777256 0 0 13.067266 14.525521 13.132982 703.4746@0.97900444 13.7844305 13.999736 14.241834 13.378159 13.883312 14.031271 14.135789 15.505502 13.926852 652.4326@0.9730045 13.489848 13.442036 13.832989 12.839204 13.751858 13.940865 13.819181 13.84921 13.524908 742.6299@1.1280057 12.374768 0 12.92574 0 11.956014 0 12.267372 13.710268 0 C26 H45 N8 O2 12.674634 13.363725 13.627192 12.331476 14.556745 14.499721 14.708545 15.105499 14.972397 218.1871@1.0890057 12.81338 13.215837 13.145614 12.630267 12.320236 15.531625 12.477252 12.381002 12.701523 545.299@1.0950055 13.250446 13.589885 13.528211 12.991168 13.726219 13.685953 12.18022 13.192292 13.210976 515.2937@3.9280443 15.747118 14.917651 13.936638 15.572819 16.005558 14.2786665 14.91616 14.894108 15.272411 249.1696@1.1770065 12.580258 11.900112 12.292896 13.425216 11.880348 12.936454 13.534546 13.3738165 12.874982 271.2872@3.841043 0 13.322492 13.738092 0 0 14.360778 0 0 0 101.1205@4.74104 0 0 0 0 0 13.845294 0 0 0 788.3669@1.0300051 13.429146 14.035744 13.737564 0 13.169611 13.276998 13.744939 13.454942 13.845686 172.1204@5.9050717 14.390303 13.70876 12.413892 0 13.783304 13.749032 14.369189 13.765389 14.874837 > limit null 3.3900359 0 13.485074 12.992938 11.727921 0 0 0 0 0 622.4442@4.644055 14.808411 14.941735 14.979381 14.850871 14.555488 14.767202 14.809417 14.78136 14.821874 315.3133@3.854043 15.832717 18.451195 17.531794 17.139091 0 16.029222 15.871376 16.902445 0 311.3549@2.7600253 0 15.342874 13.624339 0 13.473453 14.451468 0 0 13.265176 391.7408@5.6010675 0 12.79279 12.723234 0 0 11.837627 0 0 0 278.1518@1.0040046 13.733334 13.835458 13.288001 13.046441 13.757181 13.582848 13.391378 13.189362 13.569143 287.2817@4.186047 13.623652 13.741993 13.75968 13.512864 0 0 13.510023 13.984062 13.11195 C17 H33 N11 O4 13.045759 12.290019 13.029978 13.481168 13.1947565 13.809969 13.401946 13.907548 13.484446 419.3229@0.9960001 0 0 0 0 13.633109 0 0 0 0 331.3227@3.6560392 0 14.001936 14.254364 0 0 0 0 0 0 C21 H27 N9 O17 12.936454 12.066425 0 12.783407 14.103206 0 0 0 0 272.2458@1.1760066 12.034799 0 11.540612 13.265029 11.55411 12.599447 12.994884 12.734075 12.674192 370.3178@5.2550626 14.040632 13.836445 14.013584 13.858564 14.955649 13.997622 13.7972555 14.107462 13.86128 331.3102@4.130047 13.004747 12.867665 0 0 0 13.773037 12.443462 11.597587 13.169142 979.2685@1.0210036 11.662667 12.207624 0 13.260919 13.216291 12.364956 11.934428 12.033078 0 192.0879@1.6080109 0 13.329376 12.832297 0 0 13.036001 14.682226 13.837036 14.652452 Fortimicin A nullnullnull 3.1920323 13.879487 13.923327 13.115694 14.406205 13.947638 14.327553 13.797762 13.99815 13.136511 C15 H30 N10 O11 12.138911 13.730894 13.360299 0 12.5437565 0 13.53333 11.525031 12.404077 220.112@1.4840094 12.906326 12.937005 13.343185 12.95964 13.643743 13.892733 13.123314 12.155134 13.341379 383.2136@3.0050297 11.713387 13.32685 12.720885 0 0 0 11.460456 11.611947 11.880348 187.0632@5.5270667 12.560811 13.301639 13.14402 12.702822 12.642503 12.766529 12.524542 12.6339035 12.653294 435.3342@1.8960137:1 13.102468 0 0 12.721526 0 13.383299 12.244958 0 0 119.0483@6.254074 18.008133 15.473326 14.701198 17.694895 19.008787 17.571152 18.195633 17.911398 18.217432 559.3212@3.4470363 14.764975 14.126785 0 14.6799755 14.469132 13.904917 13.270879 13.403678 13.915599 > limit nullnullnull 1.0900054 12.702605 13.450566 13.534667 0 12.267372 12.443721 13.743256 13.394865 13.350248 360.9912@5.63107 13.204418 12.644983 12.057991 13.231971 0 13.167889 13.150064 13.336088 13.461736 > limit nullnullnull 7.521079 15.444077 15.3604355 14.337552 15.926041 15.549694 15.472405 14.31607 14.988285 14.538068 C23 H47 N O11 13.034799 12.247037 13.06693 13.631291 13.370824 13.713387 13.488844 13.903882 13.425346 696.3549@5.0060587 13.39821 12.324181 0 13.299637 14.045077 12.386131 0 12.187043 12.356453 726.3732@1.0120047 13.15924 13.892637 13.720244 0 12.876517 13.295052 13.413761 13.172584 13.463014 515.2947@3.0300298 0 12.725579 0 12.941781 0 0 0 0 0 548.4071@4.1270466 14.607272 14.474594 14.46295 14.699356 14.131054 14.6669445 14.50575 14.686281 14.579905 C8 H14 N7 13.496479 13.319248 13.111625 13.602815 13.604437 14.034025 13.95165 14.005536 14.187584 707.504@0.9690044 17.188425 17.327606 17.914232 17.955564 17.493011 18.038383 17.24792 17.754053 17.279837 491.0735@6.346075 12.8008995 12.648582 11.887981 12.706281 12.941231 12.504819 12.743361 12.946359 13.057146 278.1464@1.6850117 0 12.9587345 12.949097 13.577192 13.480159 14.011315 13.171959 13.63968 13.741782 96.0834@1.0660051 13.945078 14.536308 14.594675 13.779924 14.386536 14.733756 14.449084 14.565578 14.928333 471.2686@3.8610432 13.473071 12.693051 12.199672 12.876325 13.74599 13.6339035 12.874022 12.952923 13.69979 C7 H6 null 1.2610072 15.488594 15.023277 14.440999 15.309156 15.06777 0 0 0 0 647.456@0.97200334 12.718747 12.603163 11.438791 12.707143 12.847253 14.198751 0 12.531381 12.578372 647.3735@4.2500496 14.121048 13.139231 11.744413 13.836247 14.175472 13.536976 13.100334 12.8241625 13.455199 251.1022@2.9900331 0 13.358102 0 0 0 0 0 0 0 271.1062@1.2320069 0 0 0 0 13.19106 0 0 0 0 305.2477@1.7310117 12.9710045 12.924998 11.781359 12.148476 11.9675865 13.621136 12.755931 12.415213 13.268541 981.263@0.9660001 0 0 0 12.1478405 11.901243 0 0 0 0 139.061@6.5310764 13.45134 14.736982 15.422885 14.012886 15.781103 14.18627 13.739991 14.0916 14.074643 614.4468@4.4900517 16.139551 16.239897 16.22519 16.194296 16.114292 16.201166 16.294226 16.27981 16.264572 Avocadyne acetate 11.464546 11.969387 11.95092 0 11.733015 12.1062355 13.424953 13.375447 13.47978 284.234@1.0040046 13.103288 13.616203 13.125897 0 12.611716 12.984241 13.229118 12.645883 13.426919 13-Acetyl-9-Dihydrobaccatin III 12.832297 0 0 12.699572 12.669549 12.656872 13.251186 13.211432 13.31345 457.4122@2.4100208 13.559855 13.463908 13.251482 0 12.937374 13.331897 12.957646 13.140191 13.154344 Patuletin 3-(6-(E)-feruloylglucoside) null 3.3810353 13.245405 12.246445 0 13.847547 12.069449 0 0 0 0 251.1366@8.618073 13.9307375 13.637644 14.005448 14.100662 13.667222 13.809466 13.937741 14.066425 13.972712 459.2681@2.5230224 12.932584 12.580258 0 12.3208 12.810371 13.064743 12.994706 13.467605 13.413761 804.4117@5.592068 12.923142 13.233469 12.634811 13.155926 0 13.552549 12.011227 12.53406 12.1661625 PI(20:4(5Z,8Z,11Z,14Z)/0:0) 12.794415 11.7185335 13.050869 13.705416 13.388017 12.941964 12.236612 12.100991 11.37992 1104.5074@1.0370052 12.312032 13.64239 13.543273 0 11.930367 12.78218 13.45018 13.026351 13.50457 553.5423@2.530504 13.126059 13.372048 13.214168 11.345406 12.675736 13.672977 13.009479 13.0017605 13.133624 470.3239@1.1960067 12.882261 12.943065 0 12.796243 13.258861 0 0 13.321364 12.738091 208.1462@1.0880055 13.919794 14.251853 11.751963 17.442911 13.742835 13.88741 12.637982 12.324463 12.664003 471.2679@3.2570333 16.353819 15.274196 14.290091 15.13555 16.49481 15.474562 15.175939 15.35511 15.744466 521.2287@1.0510055 11.751544 11.608255 11.869208 11.532355 0 11.531382 0 11.6289015 11.808965 348.1568@1.4840094 11.761551 11.726644 12.208539 12.473959 13.221739 13.61448 12.655084 11.600842 13.042172 Rescinnamine nullnullnull 5.843085 12.642051 0 0 12.589651 12.932031 12.6708765 13.139551 13.169768 12.952013 174.1151@4.1170464 0 0 0 0 0 0 14.666613 0 14.756869 264.1382@2.1530175 11.945809 11.638436 11.662667 12.222795 12.8792 12.605943 12.377752 12.350663 12.5589 958.9585@5.9440737 0 12.826946 13.209454 0 0 12.209759 0 0 0 196.1456@1.1930066 12.339293 12.541338 0 12.777872 12.204266 12.306631 12.115369 12.479527 11.471676 67.0427@6.46505 12.997885 13.551107 13.048146 16.38657 13.687704 16.26002 16.886757 16.502754 16.992462 942.9839@6.5590763:2 12.242281 14.506493 14.385863 12.310897 0 14.975222 14.748717 14.8814 14.430518 844.2515@6.346057 0 12.685843 12.048147 0 0 0 0 11.557464 11.377211 784.5256@1.1440059 13.023062 12.160816 13.390169 0 12.372866 12.961992 13.405408 13.512988 13.208692 C4 H9 O5 12.499846 12.618615 12.319389 13.177731 15.50736 0 14.279684 14.924025 15.324251 5(S),6(R)-7-trihydroxymethyl Heptanoate 0 0 0 0 13.110972 13.143862 14.099923 14.62873 13.846568 322.1642@1.9090141 13.036001 12.73047 12.145932 12.91008 0 13.170708 13.122019 13.215685 13.757078 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.754069 15.816833 0 0 14.1649065 17.501759 15.715747 16.166319 16.27923 15.676095 111.0293@6.419078 0 12.385593 12.874212 0 0 0 0 0 0 243.1845@1.1990064 12.4648 13.422853 13.609179 13.111788 12.288001 14.297848 13.287857 13.854869 12.916439 255.2917@3.8030422 0 13.682995 0 0 0 13.447987 0 0 0 C11 H22 O S 12.095068 13.636964 12.149429 11.960726 0 13.509156 0 0 12.018896 C26 H55 N O15 12.914011 12.061372 0 12.67132 13.575185 13.240791 13.093252 13.033767 13.484446 435.3347@0.9940047 15.606839 13.482681 15.4242325 13.048827 13.931107 13.129928 12.115044 11.485326 13.030322 498.2685@3.8210435 12.875557 12.441648 0 13.210367 0 12.192909 11.5260105 11.835656 11.727069 (±)1,2-Didecanoyl-glycerol (10:0) 13.314866 12.51939 13.204112 14.148794 13.458406 13.899922 0 0 13.601887 Streptomycin null 5.8140736 0 12.349005 13.2656145 0 0 12.8976555 0 0 0 C25 H53 N4 O3 13.824462 13.913918 13.626051 11.848622 13.057485 13.584375 13.413761 13.154027 13.141309 371.0648@6.4190526 0 0 12.386401 0 0 0 0 0 0 451.3137@1.1870068 12.385593 0 12.138911 0 12.027215 11.726219 13.453527 13.622509 0 671.4008@7.1180787 17.434872 17.115318 16.180725 17.260763 16.824213 16.888172 16.594719 16.60183 17.186115 387.0599@6.4220757 0 12.422327 13.227315 0 0 0 0 12.934796 0 769.6589@1.2040068 13.959187 13.862735 12.098362 14.30905 13.272777 14.81923 12.442685 13.888647 11.854479 503.2954@2.958029 11.754888 12.459944 0 0 0 11.577429 12.079818 12.208234 12.271754 665.377@6.671084 12.666224 0 0 12.22581 13.570686 12.495605 12.381002 12.360847 12.755096 303.2903@3.6940398 0 13.42088 0 0 0 0 0 0 0 250.1238@1.6250108 0 12.404876 12.500095 12.85292 0 13.34374 12.0525675 12.756972 12.730045 8-Hydroxydihydroergotamine null 6.5540776 0 13.857787 0 0 0 12.556505 0 0 0 577.6523@3.7270405 14.070289 14.154581 14.343602 13.971454 0 14.185185 13.973608 14.095562 13.979782 827.5079@5.750069 12.480033 12.990104 12.742309 12.635491 0 12.957646 0 11.843921 11.761967 150.0895@2.1630177 0 12.287712 11.91998 0 0 12.472436 13.403944 0 0 Penicillin G null 2.7280254 11.424691 11.527966 12.777461 11.612408 0 0 0 0 0 706.5897@1.049005 12.775405 12.964882 13.065921 13.513234 12.631178 12.951831 12.966505 12.835655 13.086302 C9 H12 N9 O 13.327552 12.078151 13.061034 12.334273 12.537947 0 0 0 0 276.1601@1.1820062 12.3899 0 13.299208 13.134266 12.859341 13.622052 13.02098 13.856133 13.376125 PS(18:3(6Z,9Z,12Z)/19:1(9Z)) 13.047465 13.540854 13.4618635 13.226864 12.972441 13.049169 13.641713 13.621822 13.723554 525.5109@2.5610251 12.52821 12.802919 12.268834 0 11.406205 13.2579775 12.167418 11.9181185 12.6708765 403.0557@6.4120765 16.588451 16.103903 15.419236 16.76892 17.589504 16.571796 16.925463 16.800508 16.906609 355.0703@6.4180813 0 0 0 0 0 0 0 0 0 C27 H37 N18 O4 nullnullnull 0.9870046 14.931152 14.900442 15.03686 15.723289 14.988862 15.417128 14.9345665 15.386065 15.041146 606.1353@6.346075 12.134426 12.438792 11.502831 12.076482 11.950556 12.056638 12.129283 12.412306 12.419697 326.2442@1.0860056 12.906515 11.985129 12.730045 0 12.597354 12.66977 14.137873 12.951831 12.802919 737.941@7.4150786 15.902187 13.764768 13.540976 15.70493 15.163335 15.10099 14.6308365 14.63004 15.19975 802.4832@1.0950066 12.929998 13.496978 13.656313 13.533573 13.117319 13.571515 13.560929 13.652061 13.507919 262.1197@1.1780044 13.44074 12.078151 13.778283 12.561288 12.773139 0 13.422328 13.675737 13.22957 413.1703@2.8140264 0 0 15.030667 0 0 0 0 0 0 559.3196@4.202049:2 17.644842 16.727522 15.593012 17.572796 18.14097 16.70663 16.466873 16.596205 16.955786 134.0732@1.0910047 12.734921 13.039605 13.140351 12.154184 12.744204 13.272631 0 13.033079 0 380.2883@6.560079 12.251779 13.405009 12.761344 12.522581 0 13.700332 13.378972 13.401546 13.347067 779.5706@1.143006 12.715319 11.444497 13.130892 0 11.866892 12.738726 13.231221 13.500592 12.879967 C31 H40 O18 14.1815405 14.603337 13.92407 13.45956 13.193679 0 0 0 0 688.4836@4.95606 14.619533 14.716551 14.823118 14.734128 14.662502 14.658826 14.767253 14.713816 14.711344 949.6274@0.9660034 12.266493 0 12.035486 0 12.905011 11.697401 11.638888 12.8902645 11.332037 636.4826@1.0700053 12.812779 13.116668 13.174458 0 12.585901 12.798067 12.868244 13.246444 0 564.2752@4.1910486 13.08165 12.258271 0 13.175238 12.174926 12.1430645 0 0 11.494855 681.3554@1.1220058 14.239674 14.763576 14.954787 0 0 15.574564 0 15.422984 13.440351 791.6176@0.9700045 12.615859 12.317978 11.849796 12.553629 11.815383 12.959822 12.08912 12.532356 12.10296 515.2938@3.9290438 16.072132 15.170356 14.271754 15.89709 16.241537 13.884265 15.260184 15.237173 15.576396 499.2975@2.0160158 12.265908 0 12.200592 12.623653 12.414948 13.081483 12.639793 13.034283 12.651052 Chivosazole F null 4.5610538 13.129284 12.313167 0 13.047295 13.083147 11.954923 0 0 0 287.2825@3.9370434 15.545899 19.594458 18.768478 13.512124 0 20.624212 15.331616 14.795075 15.1577015 134.0936@1.217007 0 0 0 0 0 0 0 0 0 296.2044@1.0620061 0 0 0 0 11.820977 12.715962 12.766529 11.694793 0 449.3695@1.170006 12.673088 12.611947 12.571279 12.632314 12.468115 12.875173 12.604785 13.077484 12.816983 613.5622@0.99600476 12.891594 12.8241625 13.682446 12.136671 13.293184 12.941964 13.007728 12.769838 12.746094 C14 H21 Cl N2 12.580729 12.253848 0 0 0 13.513604 0 0 0 790.5528@5.2840633 14.179442 14.285041 11.515207 14.227541 14.067939 14.159714 14.380123 14.360298 14.393927 322.1626@2.0700161 13.656201 13.113906 11.560332 13.336506 14.09317 12.893111 12.563672 13.46148 13.887696 474.2873@1.044004 11.619304 0 13.2388525 12.160186 0 0 12.308054 0 12.069785 296.1892@1.063004 0 0 0 0 11.733863 12.715962 12.7911625 11.801708 0 785.4017@1.0120047 12.238405 13.299351 12.717247 0 11.560332 12.356727 11.296916 11.622968 12.364681 862.2365@6.78608 12.877667 13.456739 13.463268 12.131536 0 13.788922 13.644758 13.69512 13.426003 4,12-dihydroxy-hexadecanoic acid 13.346375 13.017853 12.729408 13.2843895 13.086468 13.546773 0 0 0 276.1908@1.1100059 0 12.6564245 0 0 12.814382 0 12.267664 12.710377 0 > limit nullnullnull 0.9770045 13.572937 0 13.153076 0 13.517055 0 12.666889 13.699246 0 > limit nullnullnull 1.0870054 12.123152 12.448374 12.685406 0 11.513234 11.923327 13.148635 13.197678 12.521111 methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate 11.595724 11.312316 0 13.14641 12.898789 12.734075 0 0 0 191.1308@1.1090058 12.132179 12.82635 12.451211 0 11.514714 12.965964 11.948732 11.799687 12.539401 797.463@5.80907 13.109504 13.557105 0 13.277142 0 13.436711 12.774787 12.7625885 13.396872 479.1998@1.0870057 18.343824 18.747442 18.907099 12.903504 17.730299 17.917168 19.268538 18.768236 18.56187 Streptomycin null 5.813076 0 12.432803 13.235715 0 0 11.942515 0 0 0 56.0633@1.0480052 13.990548 0 0 13.014718 13.641148 0 13.4105835 0 0 9E,12Z,15Z-octadecatrienoic acid 0 0 0 12.253256 0 11.922213 12.895197 12.300067 12.998942 129.1517@2.7600253 15.723261 14.9019985 13.383703 0 15.719121 13.53649 12.49035 12.813581 0 297.3385@3.7280407 0 12.49035 13.231671 0 0 0 0 0 0 479.3086@1.0460057 11.915505 12.422065 0 13.731425 0 13.732592 0 0 12.423379 54.0463@1.0580053 0 11.79604 0 12.776022 11.80816 13.459303 11.564149 0 0 559.3204@4.110047 15.119103 14.471294 13.472691 15.016026 18.14097 14.535153 14.200669 14.433129 14.687211 470.3423@1.1970067 12.789738 12.090112 0 13.303923 13.357826 0 0 13.157978 12.6548605 308.2176@1.2760072 0 11.940681 12.842547 11.991522 12.384244 13.821076 13.293184 12.363862 12.778693 559.3208@3.4470363 14.354525 13.776947 0 14.31713 14.089865 13.688359 0 13.113417 13.645884 C36 H15 N16 O4 13.817484 13.155609 12.8287325 13.821076 13.763835 12.267372 12.998414 0 0 697.4904@0.9710048 15.296808 0 15.842202 15.988951 15.684174 15.928888 15.536005 15.494949 15.684667 2-Hydroxyxanthone 11.463013 11.426788 12 0 11.804534 0 13.236464 12.048147 12.195988 371.2506@3.2010334 0 12.334553 12.218261 0 0 12.572463 0 0 0 823.4761@5.451066 12.850578 12.696097 0 12.951831 12.376124 12.466841 11.662667 11.876901 12.00176 C40 H50 N2 O4 12.49035 12.41204 0 11.38694 11.414157 11.424167 12.941414 13.356315 12.676619 451.2958@1.1880064 12.789738 12.16302 12.938477 11.348728 12.916439 12.438012 13.283523 13.984241 0 C24 H2 N O23 16.434092 16.183325 15.204418 16.75511 16.339136 15.92284 15.609005 15.654384 16.216179 C19 H33 N18 O7 11.82774 12.83743 12.353973 0 11.751963 0 11.579315 0 11.73978 190.0776@5.9960766 13.169611 12.503825 0 0 12.856232 12.284824 12.630722 0 13.190288 606.5582@1.0440053 13.364955 0 12.921284 0 12.957828 0 12.606636 13.170082 0 369.287@1.0810052 0 11.658657 12.317978 11.776844 0 12.315433 12.627535 12.756765 12.507299 578.4172@4.4850526 15.189516 15.31299 15.4012785 15.292897 14.940223 15.332212 15.216368 15.215039 15.203386 756.3405@0.9910046 12.312883 12.476998 12.645883 12.623881 12.5840225 14.3551445 15.206594 13.434759 15.305349 706.1424@6.7990775 0 12.851748 12.756972 0 0 13.025139 12.932768 12.894817 12.85662 106.0416@5.6350803 0 0 12.18797 0 0 12.409126 0 0 0 262.1448@1.2220067 0 12.070792 12.973159 12.551469 12.331198 13.110646 12.914198 13.244512 12.754679 145.0537@1.7970148 12.457125 12.228818 0 12.062383 0 12.543514 12.24109 0 13.099513 302.2433@1.0760053 12.83881 11.66578 13.013671 0 13.014892 12.752589 12.894249 13.1323395 12.987619 530.2677@1.0930055 0 13.297489 13.414818 11.957102 0 13.183945 0 0 0 396.1938@1.054006 12.744204 12.904259 12.960363 12.255915 12.626849 13.0183735 12.799686 0 13.113906 571.2667@1.2160076 0 12.706713 12.349281 0 11.610102 0 12.381002 0 0 > limit nullnullnull 1.0530051 11.836051 11.884171 12.43202 12.7911625 11.557464 12.582848 11.727921 12.236612 11.831307 280.2384@0.997005 13.390707 13.1605015 12.382625 0 11.913263 13.336925 12.449922 12.119913 12.715748 195.1447@1.6160111 0 12.112439 12.425216 11.798472 12.917372 13.082482 0 0 12.79685 657.5334@1.0760059 12.938661 0 12.491352 0 13.047465 12.39714 12.3553505 12.648358 11.731743 C15 H18 N12 12.418643 11.849405 0 12.398477 12.046101 0 0 0 0 397.0809@6.4010754 0 0 12.010529 0 0 0 0 0 0 284.1266@1.2290068 12.094407 12.357277 12.704553 0 11.950556 12.979424 13.014195 12.957464 12.789534 847.4796@1.0860056 11.994353 12.1424265 11.780129 0 0 12.454042 13.001232 12.948915 12.045077 767.3935@0.9890047 12.554589 12.346791 12.417061 12.5727005 12.393927 12.888554 0 11.939946 12.215837 8-Hydroxydihydroergotamine null 5.8120613 0 12.077817 0 11.82257 0 0 0 0 0 413.0753@6.41406 0 13.67816 13.598168 11.320801 14.557763 12.912703 0 12.752171 12.195373 283.3228@3.9040449 0 0 15.393625 0 14.27263 14.552729 14.524787 0 14.5216 794.4937@1.0630052 12.66111 12.838022 12.952376 11.288866 12.713172 13.057485 12.168986 12.817583 13.095891 56.0631@1.0580053 0 0 13.755826 13.136511 13.61586 13.821177 13.4105835 13.702282 13.896333 578.5255@0.98500496 12.341519 0 12.22581 0 11.984062 0 13.569975 12.848232 0 885.514@6.050083 16.765194 16.327501 0 16.620348 0 16.481138 16.081629 16.161171 16.658644 106.0632@1.5108172 11.664891 12.101647 12.737669 12.797865 0 12.650379 12.498849 12.674192 0 364.2697@5.354065 14.3356 14.091765 14.371572 14.162706 15.305955 14.091848 14.220983 14.214622 14.167967 436.3588@1.1900065 0 0 13.935442 0 13.103943 12.926666 0 12.74294 0 315.2021@3.8420455 0 12.725367 0 0 0 0 0 0 0 243.2558@3.8970435 12.343741 13.907829 14.575362 13.988951 0 15.159398 14.027128 13.844706 0 759.2117@0.9700045 0 0 12.203959 0 0 0 0 0 0 526.2447@8.525074 0 13.612638 0 0 0 12.14625 13.24585 13.102632 12.869208 314.0957@1.6080109 14.862202 13.75238 13.192139 0 16.14051 13.63481 14.898081 14.354869 14.85126 C16 H36 N3 O6 0 0 13.500592 12.35232 12.156083 13.577429 13.103125 12.478769 12.545929 250.1753@1.2460068 13.474973 13.692616 14.262315 13.176329 13.527477 14.342422 13.939946 14.02072 14.014456 958.9584@6.5688543 11.478769 12.839204 13.133303 12.937005 0 13.597587 14.073639 13.350525 13.610448 C36 H41 N5 O2 11.910644 12.013672 12.386671 13.0909395 12.5437565 12.765493 12.12606 12.450438 12.260037 293.1518@1.774014 12.371505 11.3117485 0 0 13.701524 12.107217 12.560333 12.48432 12.794009 613.5631@1.0440053 12.550507 12.8241625 13.682446 12.136671 13.293184 12.941964 12.735768 12.244364 12.746094 780.4963@1.0950055 14.227615 14.737933 14.879679 14.486458 14.645207 14.757338 14.8584175 14.718694 14.974235 774.6148@1.0370053 12.58637 12.605248 12.117968 0 12.644757 13.160187 12.783203 12.860117 12.542789 271.2865@3.841043 0 13.322492 13.738092 0 0 14.360778 0 0 0 C22 H13 N5 O8 12.691743 12.013323 12.565578 11.960726 0 12.582613 0 0 0 472.2624@1.0950055 11.765286 12.510022 12.419169 12.198444 12.133784 0 12.40647 12.239598 0 464.0904@5.6380568 0 12.335112 11.973698 0 0 0 0 0 0 502.2866@7.25908 16.244196 13.9118595 0 15.802415 17.16417 15.229457 15.349937 15.112683 15.792612 647.3724@5.3220687 12.439831 0 0 12.200592 12.872291 0 0 0 11.553149 C10 H22 N3 O7 13.078651 0 12.367414 12.467351 13.163493 11.941047 0 0 0 486.3261@0.9950042 11.292321 11.381002 11.381002 0 11.503826 12.480537 0 11.731743 11.531382 11-methyl-octadecanoic acid 12.572463 12.43541 11.809366 0 12.346514 0 12.428884 11.46199 12.003166 463.3503@1.1860069 12.2502985 0 12.521846 0 12.043027 0 12.382625 13.014892 11.9355345 559.3209@3.4550364 0 13.778796 0 0 0 0 0 0 0 531.2792@1.0960057 11.772314 12.415741 12.46786 11.59619 12.364408 12.518162 11.748193 12.104926 12.563672 383.2153@2.216019 12.651277 11.789533 0 12.349834 12.212496 12.571989 11.895575 12.393391 12.676178 284.271@1.0540055 11.942882 12.366049 12.300352 12.080483 11.776434 12.495605 12.14051 12.126383 12.048487 > limit nullnullnull 3.6940398 12.536975 13.462374 13.503329 0 0 12.925925 13.247038 13.304351 13.159398 311.3542@2.7360256 0 14.847107 14.330286 0 13.473453 0 0 0 0 225.1716@1.1940067 0 0 0 0 12.315716 0 12.511999 12.690871 12.866893 10-Hydroxydesipramine 12.560094 12.312316 12.667334 12.188589 12.490601 12.448632 11.867664 12.138271 11.868051 468.3058@1.1870074 12.55267 0 12.400612 0 12.36523 11.500343 12.907829 13.263709 12.690216 372.3204@1.0520058 12.056299 12.518899 12.659774 0 12.031012 12.443462 11.963258 12.128961 12.317978 600.4305@4.5400534 14.940635 14.91083 15.053672 14.884981 14.707306 14.915553 14.937053 14.922073 14.87666 480.0655@5.6290708 0 11.885696 0 0 0 0 0 0 0 678.5598@1.0620053 12.539159 12.555308 12.359749 11.391243 12.498849 12.717463 12.532844 12.498351 12.450438 C23 H16 N3 O2 null 3.1690319 12.755931 12.644307 11.994353 13.588832 0 0 0 0 0 303.2784@3.9030435 12.22581 11.593391 12.617007 0 0 12.392854 12.373137 0 12.267664 756.4957@1.1430067 12.278159 0 12.384244 0 11.751963 12.094738 12.478265 12.67353 12.027215 331.3225@3.6560392 0 14.001936 14.254364 0 0 0 0 0 0 654.3079@1.486007 0 12.334553 12.1369915 0 0 11.706064 0 11.512247 11.873059 C29 H22 N18 O4 14.269127 12.16679 11.622968 14.119266 14.535398 0 0 0 0 646.5508@1.025002 12.74966 0 12.366868 11.909143 12.485327 0 12.776639 12.152919 0 326.261@1.0100049 0 11.989395 0 0 0 0 0 0 0 308.2181@1.2760074 0 12.890075 13.91905 12.271754 12.522336 13.931937 13.612638 13.031012 13.093913 457.4127@2.6730244 12.525521 12.469896 12.453527 0 11.847448 12.684968 11.800092 12.379107 12.511259 296.1822@1.9320143 12.315716 11.969027 11.6114855 0 12.238107 12.598285 12.135389 12.45018 12.441389 381.0859@6.405078 0 0 0 0 0 0 0 0 0 699.5784@1.0690051 12.635718 12.023061 12.746094 0 12.721952 12.361396 12.244661 12.239002 12.122504 C15 H18 N4 O2 11.423641 11.75238 12.663559 12.248817 0 0 11.818982 11.817384 11.810169 867.5051@5.64507 0 12.222493 11.542064 0 0 0 0 0 0 515.2934@4.195048 12.534304 11.9355345 11.483816 12.402479 13.024967 12.5364895 12.323336 12.220983 12.5779 100.0479@1.6090118 12.8157835 12.037547 0 0 13.708221 11.307201 12.33985 12.0539255 12.991698 606.5573@0.99700487 13.364955 0 12.921284 0 12.957828 0 12.885124 13.170082 0 404.3085@1.1840063 12.722807 0 12.664892 11.809366 12.535762 0 12.168986 12.841957 12.353147 603.3468@5.1540623 12.090444 0 0 12.308623 12.675736 0 0 0 11.460456 741.4093@1.014005 11.56081 12.546412 12.515206 0 11.767771 12.448892 0 11.350939 12.097703 DG(17:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2] nullnullnull 0.9710047 14.460072 14.348245 13.280771 14.347692 14.476935 15.868846 12.811173 14.198751 14.343948 515.2946@3.0310297 11.788718 13.629128 0 12.977459 12.023408 0 0 0 0 783.3862@1.0130051 12.0182 12.647458 12.015763 0 0 11.657318 0 0 11.952377 765.1654@6.345086 0 11.942882 0 0 0 0 0 0 0 942.9829@6.556077 12.251483 14.506493 14.405872 12.310897 0 0 0 0 0 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine 0 0 0 12.047464 12.131857 12.362218 11.921469 12.284246 11.871521 427.2409@2.8090265 14.587777 14.562839 14.288362 11.943247 14.899498 14.18797 13.971005 13.935809 14.329306 226.1564@1.2000059 11.667111 0 0 0 11.4476 13.441388 0 13.044736 12.088457 517.2791@1.1110045 11.512247 11.58637 11.547376 0 11.48784 11.700006 0 0 11.315716 624.2059@2.8660274 0 12.495356 11.761967 0 0 0 0 0 0 295.1764@4.974048 12.40647 11.612868 0 12.231522 12.388286 12.041659 0 0 11.624339 > limit null 5.634069 0 11.5464115 0 12.342909 0 11.96145 0 0 0 315.3131@4.1250467 12.291171 12.404609 12.18828 11.524542 0 0 11.743994 12.2425785 0 800.5183@0.96700525 11.588716 12.15165 11.934796 12.553629 11.984418 12.174926 11.921469 0 12.003166 751.537@1.1430062 11.823765 0 11.95165 0 0 11.772727 11.985486 12.301782 11.707358 471.2692@3.2540333 15.967203 15.274196 14.290091 15.855233 0 15.474562 15.175939 15.181774 15.429341 435.3342@1.8960137:2 12.926666 0 0 12.730895 0 13.462758 12.176797 12.546171 0 457.4132@2.162017 13.824462 11.948732 13.626051 11.848622 13.057485 13.584375 13.413761 12.000352 11.927408 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol 12.14625 11.61425 0 12.115369 11.771077 0 0 0 0 451.325@1.1880064 12.789738 12.16302 12.919049 11.348728 12.916439 12.438012 13.219774 13.720566 12.778077 451.3468@1.1870064 12.612409 12.1848755 12.617237 11.371232 12.840777 12.60964 13.102139 13.501215 12.641826 753.3849@0.9890047 11.943613 11.995767 11.812177 12.190443 11.805743 12.562481 0 11.617008 11.565103 C8 H20 N6 O2 11.660888 12.530407 0 11.406736 0 12.428098 0 0 0 311.3545@3.8440428 15.817858 12.052228 14.496729 0 0 13.374224 0 0 0 PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0) 0 11.877284 11.711237 11.7565565 0 12.226713 0 0 0 547.3854@5.380064 12.497602 12.645208 12.54834 12.427312 12.514467 0 0 0 11.90689 667.1486@3.173032 0 0 0 0 0 0 0 0 0 423.354@1.1920106 0 0 11.38694 0 11.504323 12.019243 11.353698 0 0 738.4439@1.1100059 12.12606 11.83012 12.372049 0 11.738937 12.132821 11.874598 12.031701 11.710376 583.1646@5.6370554 0 0 0 0 0 0 0 0 0 > limit nullnullnull 0.9850022 11.767771 12.115369 11.709515 0 11.460968 0 11.849796 0 0 1030.2769@6.7850647 0 12.768598 12.813781 12.257388 0 13.019765 0 0 0 C20 H45 N14 0 0 12.390974 12.167731 11.916626 0 0 0 0 393.3409@1.1510074 0 0 11.91588 0 0 0 11.391781 0 0 234.1435@1.136006 12.14083 12.518162 12.23062 0 11.866892 0 0 0 12.637077 368.3274@1.0480067 11.39607 11.5464115 11.556506 0 0 11.931846 0 0 0 645.3928@3.1320312 0 0 0 0 0 0 0 0 0 204.0782@1.0080048 11.934428 11.806952 11.76072 11.493855 11.75614 11.814582 11.73978 11.738937 11.910268 769.6589@1.1240062 13.682775 13.566768 12.098362 14.30905 13.273358 13.965604 13.708437 13.697836 11.854479 606.3818@0.97900474 11.617468 11.5260105 12.116344 0 11.415214 12.099677 11.843921 12.5377035 0 C18 H17 N15 O8 12.302925 11.75739 11.510764 12.277578 12.41257 0 0 0 0 457.4126@2.6600244 12.161131 11.77314 12.054944 0 11.530406 12.352594 11.479275 11.495356 12.191677 429.3808@2.1970177 12.065416 11.86225 12.022714 0 0 11.392317 0 12.1605015 11.567956 (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid 11.741045 0 0 11.77149 11.480286 0 0 0 0 C24 H54 N4 O8 15.494761 0 0 15.862273 14.732645 15.556954 15.551798 15.615744 15.560452 414.3304@1.1680053 11.341519 11.378837 11.56081 11.584023 0 11.668442 0 11.41996 0 769.6598@1.1240062 13.682775 13.566768 12.098362 14.30905 13.273358 13.965604 13.708437 11.82257 11.854479 630.1213@6.3471026 0 0 0 0 0 0 0 0 11.452756 463.3509@1.1860063 12.62228 11.325305 12.789534 13.023408 12.43019 11.323618 13.395133 13.3056345 11.737247 315.2028@3.7330425 0 12.786474 0 0 0 0 0 0 0 2-Methylene-5-(2,5-dioxotetrahydrofuran-3-yl)-6-oxo--10,10-dimethylbicyclo[7: 2: 0]undecane 0 0 0 11.309477 11.39714 0 0 0 0 456.2783@1.0030026 0 0 11.47015 0 11.349834 11.889124 0 11.515699 11.444497 503.2584@1.107004 11.672425 11.803728 11.922585 0 11.610564 11.79604 0 11.637983 11.512247 C24 H43 N11 O2 12.67904 0 11.319108 0 12.525766 0 0 0 0 C-8 Ceramide-1-phosphate 0 0 0 11.809366 0 11.987618 0 12.176797 11.588246 791.6183@0.9700045 12.615859 12.317978 11.849796 12.553629 12.326148 13.682336 12.08912 12.632769 12.1130905 961.663@0.95400304 0 0 0 0 11.689124 0 0 0 0 479.3063@1.120006 12.196602 12.569381 12.476998 0 12.029977 12.457638 12.709946 0 12.56653 567.2716@1.1460032 0 12.044052 11.812579 0 11.357552 0 0 0 11.38694 581.5743@2.541033 0 11.466077 11.482807 0 0 11.74273 11.3337145 0 0 479.2452@1.0870054 18.34628 18.749878 18.908646 0 17.73453 17.921457 0 18.770002 18.571627 578.5264@0.98700523 11.6339035 0 12.22581 0 11.984062 0 13.048317 12.848232 0 (10E)-19-fluorovitamin D3 / (10E)-19-fluorocholecalciferol 11.584023 0 11.662667 0 0 11.974415 0 0 0 C20 H27 N3 O22 11.9783535 11.411511 0 11.812979 11.879201 0 0 0 0 284.1255@1.1440067 11.562719 0 12.525031 0 0 11.95819 12.158295 13.404476 11.735979 686.2023@6.1340733 0 12.16679 11.622968 0 12.788718 0 0 0 0 479.3096@1.0450054 11.915505 12.422065 11.762797 13.703038 11.969387 12.457638 11.888743 12.011926 12.153868 C20 H41 N4 O16 11.39821 11.876901 11.730045 0 0 0 0 0 11.393391 256.2404@1.0670058 11.410981 0 11.357552 0 12.339572 12.670656 11.575539 11.946175 11.712956 501.2499@1.1110092 11.578373 11.42259 0 0 0 11.405142 0 0 0 492.1225@6.4080553 0 0 0 0 0 0 0 0 0 380.2897@6.563081 12.251779 13.405009 12.761344 11.595258 0 13.700332 13.378972 13.401546 13.347067 692.5536@1.0210052 0 0 0 0 0 0 0 0 0 782.4803@1.1100045 11.369052 0 11.762382 0 0 0 0 0 0 650.5275@1.0700066 0 0 0 0 11.332037 0 0 0 0 938.5852@0.9620039 0 0 0 0 11.306631 0 0 11.348175 0 977.6562@0.95500374 0 0 0 0 0 0 0 0 0 545.3933@1.2710055 15.165143 15.186617 15.098567 13.901055 15.459464 14.820429 15.253552 15.415345 15.216518 581.2656@9.638056 24.00922 22.8593 0 23.295794 24.285946 0 0 0 0 155.0693@8.213077 0 0 0 0 20.352194 0 18.146807 0 17.715567 120.0436@1.6200106 16.926771 0 19.899712 0 21.193832 18.708187 18.785212 19.447794 18.707932 202.0452@4.375051 19.781443 0 0 19.611736 0 18.942726 16.761395 0 20.087202 166.0838@2.2630143 12.465311 0 0 0 13.461096 0 0 0 12.7086525 382.1087@3.4440362 20.589771 0 0 20.49935 17.531397 16.938442 18.635109 19.009317 18.791119 188.0795@7.038079 19.529087 18.155817 17.027334 14.747091 19.751802 18.725399 18.897137 18.428114 19.710014 56.0273@6.2340736 0 0 0 0 19.70091 0 0 0 0 202.0452@3.4400363 21.138746 0 0 20.566378 18.10667 17.186007 19.246407 19.163666 19.309767 174.1115@8.621074 19.600073 16.957216 20.264265 0 20.853611 20.480001 20.318844 20.326708 19.520058 119.0591@6.2400746 0 0 0 0 19.391191 0 0 0 0 382.1086@4.375053 18.524271 0 0 18.063858 0 17.244997 18.414858 0 16.921375 291.0949@7.5440826 17.618422 14.323125 16.087566 18.080614 21.241922 16.682364 17.903458 16.360779 16.693665 109.064@8.213068 0 0 0 0 19.405306 0 0 0 0 109.0638@8.488076 19.141222 17.962364 18.253265 20.078787 19.819271 18.549694 19.095661 18.755768 18.62885 309.11@7.58908 16.529873 12.977995 14.21318 17.15631 19.913399 15.6821995 16.61225 15.195564 15.56528 59.0386@6.4060755 18.229776 15.791646 0 18.070614 19.138582 18.068563 18.52798 18.102861 18.587763 Guanine nullnullnull 3.7800417 0 0 0 0 0 0 18.70678 18.793657 18.940985 74.0372@2.2630188 0 0 0 0 0 0 0 0 0 120.0436@6.720078 17.660275 0 0 17.878483 17.838829 17.542488 18.278362 18.436798 16.916521 146.1055@8.522076 21.624655 19.921864 20.332266 21.74688 22.548422 21.291647 21.893938 21.57877 21.744902 101.0485@6.2400746 0 0 0 0 18.615385 0 17.903658 0 17.996086 144.0423@3.1690319 17.694473 0 0 17.95549 0 16.021154 18.39524 17.043701 19.265339 197.0899@3.1750321 19.23928 0 0 17.938896 0 15.154897 19.205362 17.198263 18.257765 712.3057@9.852052 17.91501 15.7702 15.755566 17.683098 18.523676 0 0 0 0 175.0845@9.688056 19.072212 16.629028 17.909647 18.73537 19.634718 0 0 0 0 84.0216@3.1720319 17.788507 0 0 17.2981 0 15.41871 18.41927 18.52111 18.432383 424.1911@9.676055 17.243908 17.055166 17.264168 17.99286 18.838923 0 0 0 0 170.0684@7.1210847 17.854923 14.856232 14.232121 13.641601 18.789433 17.332396 17.154255 16.611645 17.414017 115.0631@6.552078 16.660818 14.740096 0 16.457766 18.570675 17.43846 17.944403 17.877188 18.050917 684.2744@10.121044 18.785944 16.897137 17.66759 18.542068 19.824354 0 0 0 0 73.017@7.4770823 17.617676 0 0 17.618694 18.373198 17.305456 17.959074 17.624681 17.702057 279.1305@7.4480796 15.487715 0 0 16.792917 18.953894 16.496948 16.673752 15.750366 16.000263 109.0013@7.1190615 0 0 0 0 0 0 0 0 0 175.0857@6.230074 17.732313 14.476556 0 17.39288 18.116024 0 0 0 0 287.2819@2.9730291 15.447987 0 0 13.3791065 16.200401 0 15.087586 13.571871 18.288774 129.0423@7.3170795 18.94784 14.753478 16.976507 18.849539 17.894865 17.993242 19.065514 17.781296 17.962212 192.0809@1.9690152 0 0 0 0 0 0 0 0 0 56.0264@2.286019 0 0 0 0 0 0 0 0 0 162.0527@3.1820316 17.136292 0 0 17.176912 15.783561 0 17.968555 15.965649 17.640238 162.0528@2.7360256 20.034437 0 17.699245 18.979982 18.203262 19.704163 19.501867 18.415205 19.199091 476.263@8.513074 15.217087 13.765492 13.2382555 15.473071 15.111502 15.331897 16.328148 16.03323 16.402378 115.0633@6.5540776 14.709299 14.729886 0 15.52249 18.124065 17.43842 17.942486 17.876236 18.050917 144.0421@3.5790396 17.072636 0 0 16.027128 20.349262 15.302816 17.561773 0 17.307022 129.0425@7.3120785 18.945213 14.753478 16.976307 18.849178 17.894865 17.993109 19.065514 17.781296 17.96201 123.0168@7.116059 0 0 0 0 0 0 0 0 0 197.0897@3.5720382 0 0 0 16.813581 20.278845 14.677719 17.303879 15.972037 17.661013 59.0482@8.266079 0 0 0 0 18.150679 0 0 0 0 C6 H15 N O6 0 0 0 17.948282 18.753784 15.154897 0 19.182764 0 921.0026@1.6090106 0 0 0 0 0 0 0 0 0 174.0645@7.452079 0 0 0 0 0 0 0 0 0 291.1171@1.9120141 0 0 0 0 0 0 0 0 0 84.0215@3.5730302 0 0 0 14.155608 20.208508 0 17.357029 16.969353 17.428288 83.0375@7.307081 16.448616 14.73434 16.519176 16.933956 17.2222 17.321266 18.22771 18.215656 18.258635 55.0432@7.0260806 16.364222 15.004966 15.097991 16.31416 17.196295 16.342892 16.694548 16.427755 16.671692 133.0374@7.490081 17.255424 0 0 17.030172 18.02563 17.008045 17.208101 16.966415 17.224087 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.79707 0 0 0 0 17.501759 0 16.166319 16.251888 15.676095 595.2796@9.753056 17.959244 16.398176 17.085627 17.209017 18.18444 0 0 0 0 921.0028@5.3940654 15.88603 16.909155 15.748088 14.995016 16.079859 14.41151 18.132866 16.795849 16.300228 361.2435@8.712072 16.970892 14.926527 14.664892 13.876804 16.734312 17.158096 16.522673 16.678215 16.904505 101.0846@8.522055 16.815533 15.404575 15.744098 16.803045 17.4889 16.561363 16.971935 16.725367 16.83871 390.0944@3.2390325 16.112602 0 0 16.645842 0 13.264002 0 0 0 110.0537@8.459079 15.61376 0 0 14.83111 16.180084 0 0 0 0 315.3135@2.958029 16.73193 0 0 13.671762 15.387277 13.843823 16.405191 14.839204 17.259201 109.0013@7.354061 0 0 0 0 0 0 0 0 0 308.1179@6.0160728 17.000296 12.01437 0 17.187218 17.526201 0 0 0 0 86.0374@2.7890265 18.08441 0 0 18.064295 17.488516 18.84976 18.156868 17.808632 18.172417 406.1804@9.690055 16.901846 15.662223 14.011402 15.950966 17.691504 0 0 0 0 148.0193@7.2910786 15.496917 14.248224 14.606232 15.398275 15.780283 16.412619 16.720097 16.571648 16.954731 126.0316@3.173032 16.129585 0 0 16.071526 0 14.888267 17.060822 16.810396 16.936132 55.0434@6.792082 15.843529 0 0 15.907008 16.81827 15.836395 16.431677 16.153315 16.348347 83.0376@7.451081 16.448616 14.813581 0 16.86934 16.098484 17.386763 0 0 0 293.1467@7.444079 15.1766405 0 0 16.413975 16.063059 16.508585 16.613947 15.680085 16.035143 173.1163@8.495088 17.199854 15.972598 15.040418 0 0 16.393423 0 0 0 162.0526@3.5560377 15.910455 0 0 15.186463 18.7778 14.479969 16.672537 16.354042 16.728785 308.1578@8.817072 0 0 0 14.046528 17.356709 13.359063 14.617985 12.999824 13.104763 69.0585@8.484075 17.404924 15.252998 17.725267 15.98034 16.578579 16.876553 15.966235 15.690708 15.756504 382.1083@2.7600253 16.889517 0 14.717623 17.552414 15.529461 14.860553 17.221983 0 14.958325 87.0322@7.4820843 17.410301 0 0 0 0 16.617325 16.810095 16.782526 17.195467 330.1578@8.513074 13.208539 12.28048 0 13.421538 13.174769 13.582025 14.423246 14.138351 14.567124 84.0215@2.5780227 18.322817 15.849943 0 0 0 16.735252 17.966066 17.997147 18.250395 55.0432@8.505056 16.237715 0 0 0 17.204618 0 0 0 16.457077 293.1463@7.4360805 15.1766405 0 0 16.413975 16.063059 16.505518 16.613947 15.680085 16.035143 240.0237@8.489075 16.684872 0 0 0 17.990503 17.220047 17.58711 17.178791 17.570396 385.1386@3.2810333 16.028727 0 0 16.274033 13.556746 16.113783 16.86951 16.68298 16.751322 230.1264@7.540079 16.774078 14.080235 0 0 16.726059 15.565756 16.376465 16.086924 16.271992 123.0169@7.348055 0 0 0 0 0 0 0 0 0 337.1716@1.9010141 0 0 0 0 15.550626 0 0 0 0 280.1061@7.435079 14.606463 0 0 0 15.143862 13.322492 14.841171 14.3668 14.475226 230.1263@7.540079 16.801987 14.069533 0 0 0 15.564835 16.376905 16.086924 16.271992 833.231@0.9690044 0 0 0 0 0 0 0 0 0 72.0218@2.7710257 17.262297 0 0 18.044346 16.722807 0 17.418972 0 17.47189 Isobutyronitrile nullnullnull 6.5520825 16.36499 14.3096895 0 16.072489 18.074873 17.070456 17.612358 17.269703 17.496222 390.0934@3.4410365 18.52432 0 0 18.206642 15.575154 15.246258 19.290358 18.467554 19.256313 C27 H51 N8 O2 0 0 0 0 0 0 15.133664 16.21998 15.176951 72.0213@2.5460227 0 16.982393 0 15.714863 0 0 0 0 14.707466 293.1454@7.025079 13.04029 12.36987 0 14.467988 16.261507 14.103534 15.134787 14.300138 14.772726 110.0577@8.464078 15.509744 12.571516 0 14.420881 0 14.978532 0 0 0 316.0777@7.025079 15.084227 13.926575 14.147602 14.8120775 16.33677 14.721952 15.134186 14.792638 15.108647 C23 H45 N11 0 0 0 0 0 0 15.037418 16.141548 15.314725 92.0476@2.265019 0 0 0 0 0 0 0 0 0 396.0707@6.002072 15.937788 0 0 15.578285 17.17593 0 0 0 12.681018 390.095@4.3670506 12.317695 0 0 0 16.528378 0 0 0 0 216.1214@7.3480678 14.829822 14.231071 12.182394 0 15.892945 15.180531 0 0 15.535549 101.0478@7.268746 16.670353 17.818008 15.113254 16.568848 13.139711 17.06757 16.819592 16.842068 16.876362 1342.7965@7.3522787 0 0 0 0 0 0 0 0 0 191.0841@1.962015 0 0 0 0 0 0 0 0 0 543.2379@9.5270605 0 0 0 12.807958 15.100088 0 0 0 0 161.069@4.0850463 11.688251 0 0 12.31713 16.11957 0 0 0 0 233.09@7.409079 13.710376 0 0 15.139191 16.765364 0 15.189283 13.906703 14.354869 277.1157@7.363081 13.080152 0 0 15.034326 17.110483 15.114068 16.35006 15.960839 16.22818 266.1378@1.4490087 15.494668 14.784482 14.018287 15.098361 14.915506 15.500748 15.952628 16.23678 16.108341 86.0371@3.173032 14.970556 0 0 16.0228 0 0 15.972015 15.777332 16.651598 243.0463@5.760081 14.25237 0 0 13.928888 15.66289 14.226938 14.127994 14.273795 0 115.0632@6.552078 16.660818 14.740096 0 16.457766 18.570675 17.43846 17.942486 17.877333 18.050917 262.1388@9.612057 0 0 0 13.07481 16.876734 0 0 0 0 261.121@7.355079 0 0 0 15.231408 17.774767 0 15.433422 14.265029 14.473009 1356.7805@7.865074 0 0 0 0 0 0 0 0 0 1254.7384@7.161098 0 0 0 0 0 0 0 0 0 578.1499@6.3240747 15.112846 12.364134 12.091765 15.14641 15.893159 15.197716 14.88765 14.673254 14.567778 87.0323@6.4060044 0 0 0 0 16.241312 0 0 0 15.556866 147.0469@7.2850857 0 0 0 0 0 0 0 0 0 201.9894@7.3260803 14.229871 0 0 13.96398 15.983751 13.485326 14.318826 13.79157 14.421736 5,6,5-Trihydroxy-3,7,2,4-tetramethoxyflavone null 2.7650263 0 0 17.710592 0 0 0 0 0 0 380.2894@1.2250067 14.932815 0 0 0 0 11.855258 0 0 0 160.9627@7.324084 14.443527 0 0 0 16.104721 13.526989 14.456483 13.950374 14.495481 1313.3251@6.2530017 0 0 0 0 0 0 0 0 0 385.1375@3.5720382 14.985397 0 0 14.303281 18.321848 0 15.985197 15.094654 16.289135 302.0782@2.8000262 0 0 0 0 0 0 0 0 0 613.2909@9.726054 15.948937 14.511443 15.517269 14.797357 16.382202 0 0 0 0 94.0461@8.495075 0 0 0 0 0 0 0 0 0 343.1264@7.4450817 14.113824 0 0 15.143823 17.846813 15.090567 15.298815 14.164985 14.302282 69.0587@7.3890853 15.51274 14.073975 13.918956 0 0 14.245032 14.842595 14.469833 15.601017 73.0167@7.287006 0 0 0 0 18.373198 0 0 0 0 172.0845@7.440082 15.331337 13.4350195 0 0 15.841761 14.5540495 14.645546 14.417788 15.481863 429.0678@6.4540777 15.17274 13.53004 12.8828335 15.210482 15.711263 15.3926525 15.468433 15.25322 15.275798 Methoprene (S) nullnullnull 1.0040048 0 0 0 0 12.162706 0 15.283703 15.146488 15.6925335 1166.6986@6.949064 0 0 0 0 0 0 0 0 0 371.2193@1.8970138 0 0 0 0 0 0 0 0 0 129.0426@7.3120785 18.945309 14.753478 16.976162 18.848904 17.894865 17.993109 19.065514 17.781296 17.962212 197.0799@7.2700815 13.670877 0 0 0 13.59269 13.599796 14.413166 14.79279 15.550837 338.2477@1.0850055 0 13.108197 0 0 0 13.505316 0 0 12.774787 Arg Gln Glu 15.479212 12.62022 13.704444 14.578372 15.697646 14.497602 0 0 0 1595.4053@6.251001 0 0 0 0 0 0 0 0 0 68.0271@3.2620337 0 0 0 0 14.031184 0 0 14.833236 0 707.5032@1.1120056 0 0 0 0 0 0 0 0 0 163.1205@5.9120793 0 15.775173 0 0 0 0 0 0 0 313.0997@1.8570136 0 0 0 0 0 0 0 0 0 C3 H7 N4 O3 0 0 0 0 0 0 0 16.20224 15.717998 118.0628@2.2580185 0 0 0 0 0 0 0 0 0 292.091@7.5430794 15.544028 13.156715 15.733492 15.025096 0 0 0 0 0 565.2699@9.542059 15.367927 13.798472 0 15.391008 13.777461 0 0 0 0 C29 H57 N11 O3 0 0 0 0 0 0 15.107748 15.847351 15.326183 204.0516@3.0250301 0 15.24507 0 0 0 0 0 0 0 C23 H43 N8 0 0 0 0 0 0 0 15.561885 14.861863 96.0215@3.1900327 14.556685 0 0 14.241983 13.722914 0 15.182239 14.961676 15.053417 583.3493@6.6790776 0 17.161486 16.101831 0 17.8188 0 0 0 0 713.3791@1.1180056 0 0 18.56505 0 0 0 14.11748 14.23564 0 266.1175@2.2580185 0 0 0 0 0 0 0 0 0 1474.8792@7.683119 0 0 0 0 0 0 0 0 0 null 3.8580432 0 0 15.463908 0 0 0 0 0 0 704.4768@0.9800046 0 0 0 0 0 0 0 15.532355 0 72.0214@2.7510254 15.20331 0 16.664948 18.040085 0 18.096869 17.413736 0 17.488985 94.0527@8.221076 0 13.418906 0 0 14.40687 0 0 0 0 216.1094@7.846079 14.451081 0 0 0 15.629812 0 0 0 0 1518.9058@7.7680683 0 0 0 0 0 0 0 0 0 110.9992@7.1100793 16.150204 0 0 0 14.7215805 0 14.0574 0 15.411015 445.8826@5.593051 14.291171 0 0 14.152919 15.610304 0 14.292969 14.166634 14.571456 285.2662@3.0180297 0 0 0 0 0 0 0 0 0 293.1421@6.762078 0 0 0 0 12.2535515 0 14.555967 0 14.356727 279.1292@7.416079 15.4600725 0 0 16.776304 19.178982 16.496948 16.675365 15.750366 16.000263 113.0481@6.479202 14.765596 0 0 14.415081 16.055622 14.212649 14.93889 14.555009 15.032046 228.1583@8.7900505 14.941277 13.082648 0 0 15.03686 14.345059 13.615514 13.567956 15.127913 188.1517@9.544061 14.27088 0 0 13.953833 15.528912 14.109178 0 0 0 624.271@9.561059 17.079006 16.255453 0 15.891831 16.562346 0 0 0 0 75.0327@6.845008 15.22942 0 0 0 16.191559 0 0 0 15.497042 1400.8054@7.951069 0 0 0 0 0 0 0 0 0 90.032@2.6670244 16.999239 13.145454 0 0 0 15.496198 0 0 16.816772 433.102@6.4710755 15.051506 13.078151 11.974055 14.976654 15.514191 14.989217 15.407799 15.185883 15.318084 117.1152@3.0910308 14.446372 0 0 13.206252 15.460456 0 14.287785 13.987264 14.88541 251.1@7.3600793 0 0 0 14.963122 16.871376 14.303995 14.994972 0 0 210.0514@7.02208 13.955013 0 0 13.4759865 15.124726 13.406604 13.966055 13.548701 13.895764 114.0315@2.7600274 0 0 0 0 13.197678 15.25978 0 14.882071 14.597703 66.0476@8.508073 0 0 0 0 0 0 0 0 0 377.8946@5.605058 0 0 0 0 15.378531 0 14.222645 14.08912 14.421276 549.1957@5.767072 13.853212 0 0 0 15.088085 13.887792 14.02072 14.047464 13.768184 411.1111@7.9710784 13.50829 0 0 13.069786 15.087712 0 0 0 0 159.0352@6.0140753 14.774633 0 0 14.143462 15.359886 0 0 0 0 395.119@3.1640322 0 15.204953 14.3610525 0 0 0 0 0 0 252.9738@7.363081 0 0 0 0 14.612292 0 0 0 0 473.2802@6.135073 16.708344 16.12876 15.433324 16.508522 16.76618 16.17917 15.9745035 15.990037 16.50092 154.0352@6.669077 14.046101 0 0 14.133463 15.54822 0 0 0 0 C24 H39 N5 O3 0 0 0 0 0 11.570805 14.2968445 14.412768 15.141627 306.0187@3.1310315 0 15.61936 0 0 0 0 0 0 0 582.1452@6.316079 14.057822 0 0 14.0473795 14.924069 14.063985 13.763316 13.261213 13.525765 105.0791@5.7520766 0 0 0 0 0 0 0 0 0 644.3488@8.515075 13.557224 13.070122 12.007028 14.10337 12.592925 14.293544 15.191253 15.054052 15.169925 82.0535@3.7680466 0 0 0 0 0 0 0 0 0 209.1092@1.9700149 0 0 0 0 0 0 0 0 0 C31 H61 N11 O4 0 0 0 0 0 0 14.574357 15.057442 14.714621 909.2248@0.96400464 0 0 0 12.231222 0 0 0 0 0 551.2537@9.530061 16.217257 0 0 0 13.45134 0 0 0 0 413.1169@1.9210144 0 0 0 0 0 0 0 0 0 990.5935@6.2510767 0 0 0 0 0 0 0 0 0 175.0634@3.6910403 14.287712 0 0 13.870076 15.01293 0 0 0 0 94.0532@8.213077 0 0 0 0 14.40687 0 0 0 0 346.09@5.855071 13.758744 0 12.129283 13.533451 14.892259 13.643743 13.868727 13.988773 13.926759 89.0482@6.626077 13.194911 0 0 0 14.7725725 0 0 0 13.437622 687.1806@0.9730045 0 0 0 0 0 0 0 0 0 126.0902@8.353083 15.169611 0 0 15.59552 15.363417 15.17356 15.312316 15.143104 15.152165 142.0172@7.1370826 0 0 0 0 0 0 0 0 0 100.0396@1.6080109 0 0 0 0 0 0 0 0 0 414.1262@1.8650138 0 0 0 0 13.748297 0 0 0 0 420.3093@1.0520035 0 0 0 0 0 0 13.363725 0 0 311.1052@7.46108 0 0 0 14.72542 17.70744 14.0672655 14.835508 0 13.884265 958.9596@8.071078 0 14.779976 13.921655 0 0 14.05418 13.907172 14.445274 14.940543 748.1812@6.0150723 14.985842 0 0 14.265761 13.848819 0 0 0 0 311.3548@4.0980463 16.067623 0 0 16.095665 15.959979 16.110748 16.071148 15.625737 16.024296 581.263@6.5050755 0 0 0 12.780334 14.053671 0 0 0 0 113.0928@8.278077 14.76425 0 0 0 15.536916 14.510825 14.451727 14.384446 14.82893 229.0438@7.01108 13.385862 0 0 13.053417 14.844853 12.979246 13.666113 13.236912 13.503577 298.0453@7.2340794 14.505874 0 0 14.348866 15.098731 0 0 0 0 C31 H61 N11 O4 nullnullnull 1.4260087 0 0 0 0 0 0 13.820079 14.636682 13.979515 222.9818@7.1290817 0 0 0 0 0 0 0 0 0 85.0871@6.553076 12.632314 0 0 0 14.013672 15.182083 0 15.202047 15.237173 525.2281@9.5150585 0 0 0 0 13.586957 0 0 0 0 C29 H57 N11 O3 nullnullnull 1.2020066 0 0 0 0 0 0 13.623196 14.373478 13.674414 960.5411@7.1830096 0 0 0 0 0 0 0 0 0 459.1178@6.4810796 13.722167 11.857981 0 13.655195 14.240791 13.44605 14.146728 13.776022 14.204113 608.2759@9.246065 14.737301 0 0 14.854137 0 0 0 0 0 229.2403@3.9960525 0 0 14.717463 0 0 0 0 13.919888 0 428.1599@6.1650724 13.013496 0 0 12.774787 14.677334 12.248521 12.364681 12.314301 12.865154 337.0765@7.4470816 14.797611 0 0 0 14.535822 0 0 0 0 677.4702@1.6410108 0 0 0 0 16.123455 0 0 0 16.658045 152.0941@8.714073 14.498476 12.869594 12.220379 0 14.7737055 14.021674 14.098031 14.021674 14.667334 1474.9656@4.9970303 0 0 0 0 0 0 0 0 0 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.8010707 14.084393 0 13.490976 14.951739 17.501759 14.207166 16.166319 16.27923 15.676095 302.0451@6.465082 14.28533 0 0 14.244215 14.7689085 14.505998 14.704282 14.524236 14.577075 445.115@6.8230767 13.847058 11.644758 0 13.657765 14.73047 0 0 0 0 787.3601@5.77907 14.27314 0 13.048146 14.289083 12.076816 0 14.635038 14.699898 14.860602 613.1636@0.97300386 0 0 0 12.06407 0 0 0 0 0 437.2051@1.894014 0 0 0 0 13.610217 0 0 0 0 98.0369@3.2160327 13.307485 0 0 0 0 0 0 12.956195 14.389767 617.1882@5.760075 13.049849 0 0 12.984241 14.52393 13.167261 12.40594 13.41917 11.802113 nullnullnull 1.1500024 0 0 0 0 0 0 0 14.794415 0 C26 H57 N4 O7 0 0 0 0 0 0 13.989838 14.821526 14.14091 390.2761@1.6050119 11.444497 0 0 12.746094 13.680799 0 13.436842 11.99223 12.676398 150.0281@7.1310854 0 0 0 0 0 0 0 0 0 275.1367@7.446079 0 0 0 14.924627 15.909214 14.232945 14.894676 0 14.069114 751.395@0.97800475 12.929073 13.634244 13.153076 14.082565 13.517055 14.61258 12.666889 13.699246 13.544843 202.0459@6.563066 0 0 0 11.474213 13.873637 0 0 0 0 248.0829@7.6700826 13.432802 0 0 0 14.520496 12.019591 11.552669 0 0 65.0125@6.9540534 0 0 0 12.776228 0 0 13.029116 0 0 361.243@8.565074 14.267225 14.926527 12.493105 12.010878 14.269566 14.662334 14.070205 13.821475 14.317271 389.9429@1.6040114 11.444497 0 0 12.746094 13.680799 0 13.436842 11.99223 12.676398 1518.9952@5.08803 0 0 0 0 0 0 0 0 0 1877.4844@6.2590013 0 0 0 0 0 0 0 0 0 164.0434@7.1320896 0 0 0 0 0 0 0 0 0 324.114@4.0260453 13.411511 0 0 12.598052 14.434889 0 0 0 0 1018.4709@8.519011 0 0 0 0 0 0 0 0 0 215.028@7.0170803 13.884551 0 0 13.533573 15.0870075 13.369733 13.912702 13.650266 13.883598 CerP(d18:1/20:0) nullnullnull 1.3850082 0 0 0 0 0 0 13.8328905 14.568965 14.23392 334.0979@6.848079 13.700981 12.28973 0 13.647459 0 0 0 0 0 C21 H36 N10 0 0 0 0 0 0 14.428556 15.033854 14.395064 297.1241@2.6730244 0 0 0 0 0 0 0 0 0 > limit nullnullnull 3.4400363 :8 0 0 0 0 13.469642 0 12.97549 13.705092 14.466778 74.0373@1.6090114 0 0 0 0 0 0 0 0 0 639.3048@9.549058 13.655866 0 14.441583 0 15.357174 0 0 0 0 537.2225@9.808051 13.884171 0 0 13.51274 14.677004 0 0 0 0 325.1546@2.8290265 0 0 0 0 0 0 0 0 0 427.0909@6.371078 13.747145 11.610102 11.751126 13.623997 14.556026 13.582259 13.432802 13.549063 13.02098 141.0394@6.5450807 12.556266 0 0 0 14.831258 14.487023 12.684311 0 0 671.401@7.3780813 16.075666 0 0 15.748297 16.132921 0 0 0 0 C5 H14 N3 O5 0 0 0 0 0 16.482492 17.150433 16.890312 16.810421 174.0723@1.6030107 0 0 0 0 0 0 0 0 0 C22 H54 N19 O7 13.345129 13.039262 0 13.6543 13.797662 14.336019 14.563911 14.487652 14.647346 679.3588@6.7070775 0 0 0 13.588949 14.887982 13.945627 0 0 14.434499 C9 H14 N7 O 0 0 0 0 14.378837 14.565934 14.933091 14.969386 15.23433 80.0268@2.777026 16.621138 0 0 16.21739 11.511753 16.347586 16.841146 16.746212 15.983662 311.3548@2.9420285 12.631632 0 0 11.579315 12.682994 14.526865 12.945444 13.107707 12.804131 C38 H79 N 13.235865 0 15.58126 0 0 0 0 0 0 2018.5247@6.2540026 0 0 0 0 0 0 0 0 0 806.4205@8.505054 0 0 0 0 0 0 0 0 0 1342.8896@4.733027 0 0 0 0 0 0 0 0 0 1430.9423@4.921029 0 0 0 0 0 0 0 0 0 391.2511@1.0290052 0 0 0 12.67353 0 0 0 14.599332 0 100.0337@1.9460144 0 0 0 0 0 0 0 0 0 399.0601@6.53808 12.083479 0 0 12.485327 0 14.47104 14.479149 14.42029 14.1698475 258.0895@1.8240132 0 0 0 0 0 0 0 0 12.21128 304.1001@5.8820734 13.120885 11.897467 11.538189 13.040976 14.380731 13.326991 13.246146 13.383029 13.384918 470.1755@3.9600444 13.184566 0 0 14.322773 13.83368 13.744413 0 0 0 270.058@2.2570188 0 0 0 0 0 0 0 0 0 264.1093@7.37408 13.352319 0 0 0 14.388085 12.202736 12.984953 12.922956 12.945078 PE(P-16:0/19:0) nullnullnull 1.5800104 0 0 0 0 0 0 15.027733 15.632342 14.205717 727.6832@6.2550745 14.077733 12.275834 0 14.000441 12.794821 14.066257 14.411908 14.22053 14.312812 129.1516@2.8260264 15.723261 0 0 15.011445 0 13.465566 14.14059 12.818782 12.777666 188.1306@4.088048 12.944529 0 15.83153 12.355626 0 12.920725 0 0 0 355.1477@7.026079 14.296557 12.691743 12.5326 14.320871 14.71172 0 0 0 0 417.069@6.4020777 12.429145 13.330076 13.329516 12.591522 14.846812 13.275833 11.762797 13.552189 12.82774 187.084@7.6490917 0 0 0 12.524542 0 12.739779 12.4550705 11.933322 12.646784 PS(22:0/20:2(11Z,14Z)) 0 0 0 0 0 0 13.83012 14.400012 14.103944 C21 H43 N14 0 0 0 0 0 0 13.387074 14.234817 13.625937 1073.2932@0.96100026 0 11.511258 0 11.587777 0 0 0 0 0 1512.3239@6.2510047 0 0 0 0 0 0 0 0 0 C7 H15 N O4 14.2382555 14.564626 0 13.735451 11.807757 14.259302 0 0 0 C5 H8 N2 O 14.561526 13.727601 14.407334 0 0 0 0 0 0 302.0481@5.8910756 13.785759 0 12.019243 13.670656 14.168437 13.984952 13.530406 13.239152 13.649706 1122.673@6.846088 0 0 0 0 0 0 0 0 0 453.1021@8.405076 0 0 0 0 13.730682 0 0 0 0 436.2499@8.367076 0 15.009785 14.631632 14.371844 0 0 0 0 0 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.8230705 14.084393 0 0 14.951739 17.501759 14.207166 16.166319 16.27923 14.8108225 485.2445@6.135073 13.28699 0 0 12.9547415 14.19414 12.538431 12.883788 12.829921 13.338876 117.1152@5.7220707 11.566529 0 14.376058 0 0 13.009654 0 0 12.931661 668.1908@6.8510766 13.77118 11.942882 0 0 14.344503 0 0 0 0 990.5969@6.478105 0 0 0 0 0 0 0 0 0 1386.914@4.7310276 0 0 0 0 0 0 0 0 0 279.1309@7.4580846 15.4600725 0 0 16.776304 0 16.496948 0 0 16.000263 715.199@6.3290744 13.948732 11.744413 11.561287 14.044223 13.613329 14.085971 13.827541 13.714997 13.565341 586.2452@3.285034 12.969747 12.260037 0 13.413893 0 0 0 0 0 275.1364@7.019083 0 0 0 12.657319 14.075228 0 13.4824295 0 0 C23 H27 N O14 0 0 0 0 0 0 13.759367 13.599099 14.128236 441.145@1.9210144 0 0 0 0 0 0 0 0 0 460.2854@8.510075 13.241089 0 0 12.900489 14.470151 13.406471 14.028424 13.633109 12.964702 685.1941@0.9710047 0 0 0 0 0 0 0 0 0 MID42466:11?-(4-dimethylaminophenyl)-1?,25-dihydroxyvitamin D3 / 11?-(4-dimethylaminophenyl)-1?,25-d 0 0 0 0 0 0 13.231971 13.912046 13.24094 557.1124@6.0000725 13.162077 0 0 12.933507 14.122181 0 0 0 0 784.1287@6.4130774 13.4550705 13.599681 12.669549 13.721419 11.9939995 13.62331 13.948641 13.850285 13.851457 837.1974@0.96800476 0 0 0 0 0 0 0 0 0 569.2646@9.53106 13.199518 0 0 0 11.790349 0 0 0 0 461.0741@6.245074 13.126221 0 0 12.963439 14.192601 0 13.468496 13.187508 13.486081 343.1264@7.4490805 14.113824 0 0 15.143823 17.846813 15.090567 15.298815 14.164985 14.302282 113.0481@6.5608916 13.587309 0 0 13.775713 16.055622 14.455969 14.704659 14.336716 14.441453 C27 H49 N8 O3 0 0 0 0 0 0 13.177264 14.003254 13.087794 552.2412@6.416076 0 0 0 0 14.315575 0 0 0 13.615973 565.27@8.85307 0 0 0 14.022194 0 0 0 0 0 509.1904@10.077044 0 0 0 0 15.255286 0 0 0 0 Pratensin A null 5.7510715 0 0 0 12.542789 0 0 0 0 0 341.112@1.9400146 0 0 0 0 0 0 0 0 0 1335.7288@5.516004 0 0 0 0 0 0 0 0 0 257.1017@4.0520463 13.040118 0 0 12.567005 14.25724 0 0 0 0 625.2786@9.687055 15.061793 0 0 0 13.283523 0 0 0 0 150.0288@6.960055 0 0 0 0 0 0 0 0 0 170.107@8.717073 13.645321 12.39607 11.693487 0 13.810572 13.36167 13.311464 13.3955345 14.007991 112.0998@7.435081 0 0 0 0 0 0 0 14.05723 0 148.0217@1.0040046 0 0 0 0 0 0 0 0 0 557.2541@9.532058 11.866506 0 0 13.659773 13.712204 0 0 0 0 518.1509@3.4290361 14.441972 0 0 14.375786 0 0 0 0 0 654.3144@1.2020066 13.892543 13.946084 14.008341 0 0 13.950374 13.985576 14.307057 0 C34 H63 N O4 S 0 0 0 0 0 0 13.5992155 14.055791 13.728346 520.1143@0.97900444 0 0 0 0 0 0 0 0 0 215.027@7.016079 13.884551 0 0 13.533573 15.0870075 13.369733 13.912702 13.650266 13.883598 Asn His Ala 13.642841 0 0 13.512616 12.819779 13.37504 0 0 0 306.0795@6.4800754 13.6205635 11.383164 0 13.517178 14.010791 13.469387 14.0292015 13.866699 14.071798 PE-NMe(18:0/18:0)[U] nullnullnull 1.8330132 0 0 0 0 0 0 13.626508 15.574387 14.17235 1607.6761@5.5100036 0 0 0 0 0 0 0 0 0 390.1784@8.502074 12.366049 0 0 0 14.278304 0 0 0 0 1653.3678@6.254005 0 0 0 0 0 0 0 0 0 297.1242@3.0990305 0 0 0 0 0 0 0 0 0 1563.0184@5.172031 0 0 0 0 0 0 0 0 0 302.0787@2.7970262 0 0 0 0 0 0 0 0 0 164.0437@6.960046 0 0 0 0 12.471676 0 0 0 0 357.0506@6.5630608 0 11.584023 11.399278 12.4545555 0 13.216443 13.910737 14.113336 13.835063 1417.7345@5.517054 0 0 0 0 0 0 0 0 0 284.1095@6.853082 13.93369 12.629811 0 0 13.745359 13.676397 13.511876 13.520495 13.884743 327.1305@7.439081 0 0 0 14.797611 17.37727 14.187043 15.195602 14.440545 14.755722 305.1471@6.22005 13.176329 0 0 12.770044 14.047209 12.404876 13.376803 13.109341 13.4824295 C13 H18 O 0 0 0 14.416864 0 12.002815 0 11.374496 0 1298.8608@4.476064 0 0 0 0 0 0 0 0 0 634.4716@1.1050045 0 0 0 0 0 0 0 0 0 181.9552@7.1350827 0 0 0 0 0 0 0 0 0 C27 H53 N11 O3 0 0 0 0 0 0 13.203042 13.656313 13.493481 C29 H53 N8 O4 0 0 0 0 0 0 13.67827 14.043368 13.578255 364.0973@5.8990736 12.8626375 0 0 12.810974 13.6061735 13.183945 13.109178 12.641149 13.029978 558.2379@8.762072 0 0 0 13.758431 0 0 0 0 0 517.3071@6.4350758 0 0 0 0 0 0 0 0 0 1607.0457@5.2470317 0 0 0 0 0 0 0 0 0 334.1344@6.2260737 13.603973 0 0 13.18441 14.159319 0 0 0 0 C24:1 Sulfatide 0 0 0 0 0 0 13.59584 14.259744 14.0479765 C26 H47 N8 O2 0 0 0 0 0 0 13.141468 13.834472 13.161919 180.1002@1.7080117 0 0 0 0 0 0 0 0 0 1H-5alpha-Cholest-2-eno[3,2-b]indole 0 0 0 0 0 0 0 13.884265 0 654.3273@0.9870046 0 0 0 19.071913 18.194767 0 0 18.789846 0 68.0516@8.502076 12.2839575 0 0 12.858175 13.112765 12.00878 13.06777 12.52821 12.808763 1485.7231@5.517051 0 0 0 0 0 0 0 0 0 535.158@0.9730048 0 0 0 0 0 0 0 0 0 323.1041@5.770071 13.289586 0 0 0 12.26092 12.220379 12.888363 12.82893 13.16836 513.1505@1.9230142 0 0 0 0 0 0 0 0 0 560.1419@6.368079 12.7463045 11.759056 0 12.903693 13.154976 12.401413 13.155609 13.201665 13.319248 278.139@1.6900117 0 0 0 0 13.598518 0 13.928241 0 14.105008 354.0623@0.9890047 0 0 0 0 0 0 0 0 0 719.1932@6.322078 13.672757 0 0 13.7243 13.481673 13.816184 13.46084 13.088788 0 806.9924@3.2470405 13.607446 0 0 0 0 13.86525 12.983706 12.55435 0 828.4628@6.9580503 0 0 0 0 0 0 0 0 0 1295.5042@5.9980516 0 0 0 0 0 0 0 0 0 112.055@8.508063 12.821376 0 0 12.027215 13.765803 12.732591 0 12.254438 13.174927 668.1962@7.3280797 12.115044 0 0 11.627078 14.026264 0 0 0 0 443.0854@6.5220776 13.275251 0 0 13.071463 13.902092 0 12.662668 12.934796 12.168359 1031.247@6.2460055 0 0 0 0 0 0 0 0 0 222.9822@6.958092 11.739358 0 0 11.474213 0 0 12.394196 12.171176 12.342074 229.0435@7.01108 13.385862 0 0 13.053417 14.854771 12.979246 13.666113 13.236912 13.503577 357.36@2.9260283 13.231221 0 0 11.546894 11.354249 0 11.90049 13.672757 12.939028 418.0697@1.8490133 0 0 0 0 13.844313 0 0 0 0 1349.7474@5.519049 0 0 0 0 0 0 0 0 0 389.9503@5.5180664 12.834471 0 0 12.640019 13.738409 12.296629 12.847449 12.844117 13.097867 868.7231@6.248075 13.442165 12.064742 0 13.595258 0 13.798573 13.657541 13.715855 13.422722 352.1092@7.4810796 14.225509 0 0 14.912468 15.13262 0 0 0 0 413.1709@3.2620337 13.04593 0 0 13.676397 0 14.759732 13.459175 13.662001 0 826.2698@3.3780346 13.300639 0 0 13.568194 0 0 0 0 0 390.2763@7.3280797 0 14.493355 14.956376 14.957783 0 14.22724 14.404543 14.509774 13.451468 527.243@9.5150585 0 0 0 0 14.611947 0 0 0 0 1386.915@4.7310276 0 0 0 0 0 0 0 0 0 C20 H51 N13 O3 0 0 0 0 0 0 12.796243 13.482681 12.814583 1794.4023@6.256006 0 0 0 0 0 0 0 0 0 635.3353@6.6370764 13.700657 0 0 0 14.617811 13.868243 13.896805 13.631745 14.262022 106.0639@1.2466925 0 0 11.77314 0 0 0 0 0 0 100.0177@2.4810212 0 0 0 15.295696 15.173951 0 15.697917 13.777153 15.729779 958.9589@6.9250035 0 0 0 0 0 0 0 0 0 65.0126@7.116067 0 0 0 12.447858 14.204188 0 13.606521 0 15.08485 582.111@6.463077 13.362081 11.492855 0 13.430322 13.695881 13.455712 13.787903 13.42574 13.509403 115.0626@8.473 17.61713 15.829177 17.420767 18.469479 16.514297 17.077816 15.845024 15.725739 15.538916 464.1201@0.996006 0 0 0 0 0 0 0 0 0 763.1774@0.9720044 0 0 0 0 0 0 0 0 0 446.0977@0.9940047 0 0 0 0 0 0 0 0 0 237.001@7.1210794 0 0 0 0 0 0 0 0 0 469.153@3.6880405 13.599099 0 0 13.472564 12.270588 0 0 0 0 275.1016@3.567038 13.003166 0 0 12.294046 13.966326 0 0 0 0 301.0663@2.8920274 0 0 0 0 0 0 0 0 0 457.9387@5.514069 13.188588 0 0 12.956739 14.090361 12.652396 13.138591 13.0803175 13.364271 95.9809@7.1310816 14.880206 0 0 0 0 0 0 0 0 671.9005@7.365081 15.05706 0 0 0 15.339362 0 0 0 0 685.1726@5.7640743 11.553629 0 0 12.370415 13.620792 12.587308 11.876901 12.399011 0 C29 H63 N3 O5 S 0 0 0 0 0 0 13.08597 13.695555 13.252073 556.0906@6.4480762 12.992407 12.059682 0 13.116668 13.977459 13.631404 12.8403845 13.615744 13.6185 1553.7106@5.517049 0 0 0 0 0 0 0 0 0 532.0971@5.757072 13.408463 0 0 12.990459 15.130691 13.44372 13.297203 13.404476 12.700656 412.2571@6.554082 0 0 11.893302 12.521355 0 0 13.53479 0 0 CerP(d18:1/20:0) nullnullnull 1.4660089 0 0 0 0 0 0 13.957736 14.582259 14.081234 1096.8153@4.059008 0 0 0 0 0 0 0 0 0 1254.838@4.488024 0 0 0 0 0 0 0 0 0 373.292@1.0770053 14.570982 13.526866 0 14.622738 0 0 14.057484 0 0 599.1381@5.7520685 0 0 0 12.743572 0 12.988152 0 12.957101 0 C22 H41 N11 0 0 0 0 0 0 12.788107 13.733228 12.718319 105.0426@6.5540776 13.1755495 0 0 0 0 14.142028 0 0 0 504.1434@6.894078 12.982458 12.083812 0 13.884361 13.6976185 14.294262 14.009741 13.967226 13.497229 > limit nullnullnull 2.6950247 0 0 0 0 0 0 13.364271 13.831902 13.717676 919.8358@5.5170474 13.128316 0 0 12.974594 13.496479 12.544965 13.213103 12.971185 13.394865 521.5894@3.7040417 0 0 0 0 0 0 0 12.621823 0 95.9811@6.961037 0 0 0 14.316352 12.952376 0 15.321047 15.133503 15.232608 544.0923@6.3810773 12.982637 12.203041 12.156714 13.151016 13.656871 13.151016 12.380731 12.646784 0 N,N-Dimethyltryptamine (DMT) nullnullnull 2.8990278 15.918933 0 0 16.387142 12.722594 15.824959 14.91476 15.868196 15.802516 PE(17:2(9Z,12Z)/20:0) 0 0 0 0 0 0 0 12.397942 0 203.1154@7.233079 11.909518 0 0 13.6322 13.723234 0 0 0 0 872.4909@7.052055 0 0 0 0 0 0 0 0 0 435.3337@3.2810333 0 0 0 0 0 0 0 0 0 309.3025@1.0940055 0 0 0 13.600958 0 0 0 0 0 1371.2848@6.249008 0 0 0 0 0 0 0 0 0 174.1115@7.006708 0 0 0 0 0 0 0 0 0 91.0179@3.4400363 12.255029 0 0 12.220681 0 0 13.231371 13.310897 13.436711 1342.8899@4.7350273 0 0 0 0 0 0 0 0 0 311.1056@7.435079 0 0 0 0 17.70744 14.0672655 14.835655 0 0 334.0986@7.030079 12.080818 0 0 13.090443 0 0 0 0 0 811.4331@6.9530797 14.295267 0 0 0 14.547919 0 0 13.2209835 14.1511755 767.4083@6.871079 14.364681 0 0 0 14.71446 13.806449 13.912702 13.295339 14.197908 518.1313@0.9870048 0 0 0 0 0 0 0 0 0 PE(17:2(9Z,12Z)/20:0) nullnullnull 1.881014 0 0 0 0 0 0 13.182859 13.709621 13.327973 304.2113@8.57406 13.360299 12.594791 0 0 13.259008 12.988152 0 12.582377 13.409259 C21 H26 N O2 0 0 0 0 0 0 13.3195305 0 12.85292 119.0594@6.4200807 0 0 0 0 0 0 0 0 0 Apigenin 7-(4-E-p-coumarylglucoside) 0 0 0 0 12.095397 0 13.62411 13.389498 13.824263 154.1025@1.2110054 0 0 0 0 0 0 0 0 0 C21 H21 N14 O7 12.1023035 0 0 12.17055 12.017852 11.720244 12.648358 12.274669 13.214318 358.1217@1.8250129 0 0 0 0 11.795633 0 0 0 0 738.3174@8.88807 12.446566 0 0 13.6814575 0 0 0 0 0 1621.6952@5.517051 0 0 0 0 0 0 0 0 0 444.2352@8.745072 13.495979 0 0 0 13.41838 11.486835 0 0 0 C18 H47 N13 O2 0 0 0 0 0 0 12.59875 13.301639 12.8303175 541.3282@7.9860797 0 0 0 0 15.444174 0 0 0 0 156.1624@8.006065 13.19691 0 0 0 12.989394 0 12.323899 12.635945 0 149.0757@3.0480301 0 0 0 0 0 0 0 0 0 429.3808@4.087046 0 14.168986 13.755096 12.396605 0 0 0 0 0 244.1174@6.3980746 12.533816 0 0 12.208234 12.591522 12.418907 13.337065 13.239449 13.148477 602.1161@6.239074 12.872674 0 0 12.678159 0 12.699572 13.184566 13.071127 13.270441 C19 H15 N5 O14 0 0 0 0 0 12.4759865 13.543033 13.503204 13.406604 163.0561@2.6040235 0 0 0 0 0 0 0 0 0 942.9832@6.9140787 12.580023 12.34263 0 13.127833 0 13.030149 12.706064 12.96398 12.875173 495.071@6.3350515 13.000527 11.320236 0 12.985308 13.442296 12.976922 12.746514 12.767977 12.896333 774.3413@9.2570715 0 0 0 0 0 0 0 0 0 1342.8911@4.733027 0 0 0 0 0 0 0 0 0 531.3773@1.3000071 0 0 0 12.088457 12.187043 0 0 12.476998 0 403.3649@1.2600069 0 0 0 0 12.518653 0 0 0 13.634925 326.2781@0.995005 0 0 0 0 0 0 0 0 0 1743.6534@5.511006 0 0 0 0 0 0 0 0 0 564.1387@6.3670516 12.856232 0 0 12.848623 13.354112 12.771283 12.672424 12.851163 12.437232 1060.7245@3.191024 0 0 0 0 0 0 0 0 0 Anhydroeschscholtzxanthin 0 0 0 0 0 0 0 13.418775 0 382.3908@1.2220067 0 0 0 0 0 0 13.035315 0 12.525521 518.15@3.4290361 14.441972 0 0 14.375786 0 0 0 0 0 1123.677@6.7460575 0 0 0 0 0 0 0 0 0 611.167@0.9770045 0 0 0 0 0 0 0 0 0 625.208@0.9700045 0 0 0 0 0 0 0 0 0 617.3236@6.3940744 12.890644 0 0 12.6402445 13.34679 12.265029 12.206404 12.224907 12.489096 702.2732@5.769069 13.247928 0 0 0 13.201358 13.184256 13.328956 13.29663 13.424429 > limit null 2.7610261 0 0 13.456868 0 0 0 0 0 0 C27 H53 N11 O2 0 0 0 0 0 0 15.6584635 12.68672 15.963957 C27 H59 N17 O3 0 0 0 0 0 0 13.474087 13.95565 13.427968 116.0816@1.2850072 0 11.839598 13.889314 12.016459 0 13.587543 13.0512085 12.644757 13.214774 445.2515@4.447052 12.552188 0 0 12.118293 12.901621 0 0 0 0 661.3462@6.4900756 12.942148 0 0 12.933322 13.73767 0 0 12.263269 12.873059 313.2974@2.30802 0 0 12.083812 0 0 13.608831 0 12.403011 0 > limit null 3.3910353 0 0 0 12.722168 0 0 0 0 0 17,20-dimethyl Prostaglandin F1? 0 0 0 0 0 0 12.902564 13.254291 12.282799 177.0516@8.497074 13.51422 15.422359 15.170394 16.716042 13.288865 16.517408 14.620163 14.868002 14.700332 644.101@6.248075 12.71489 0 0 12.497103 12.79279 12.559137 12.849209 12.774375 13.008779 1563.0188@5.155031 0 0 0 0 0 0 0 0 0 183.0381@6.9530826 0 0 0 0 0 0 0 0 0 596.2669@6.5460763 12.717677 0 0 0 14.314301 0 13.2537 0 13.5447235 299.3183@3.627039 0 12.564864 12.448892 0 0 0 0 0 0 N-acyl capnines nullnullnull 1.2030063 0 0 0 0 0 0 13.292609 13.66966 12.334553 1064.7539@3.6600194 0 0 0 0 0 0 0 0 0 1343.8054@7.3710694 0 0 0 0 0 0 0 0 0 531.3766@1.3130075 0 12.968126 0 12.088457 0 0 0 0 0 640.2909@6.611078 0 0 0 0 14.226563 0 0 0 13.047295 490.2019@6.135073 0 0 0 0 13.350662 0 0 0 11.536247 1138.659@6.7460904 0 0 0 0 0 0 0 0 0 440.2792@1.1860063 12.712097 0 0 0 12.378837 12.491853 13.030839 13.597819 0 271.2143@1.9300168 12.379378 0 0 11.764043 0 11.814582 0 0 13.384244 484.2683@1.1190057 13.048317 13.0769825 13.101975 13.892353 13.026177 13.439831 12.74924 0 12.399011 407.2486@8.714073 12.801709 0 0 0 0 0 0 0 0 336.2267@1.0700055 14.706119 12.712956 0 13.572227 0 0 0 0 0 C27 H57 N14 O3 0 0 0 0 0 0 12.895954 13.261508 13.224605 298.0666@0.99600476 0 0 0 0 0 0 0 0 0 MID42333:24,24-difluoro-1?,25-dihydroxy-26,27-dimethylvitamin D3 / 24,24-difluoro-1?,25-dihydroxy-26 0 0 0 0 0 0 12.161761 12.948367 12.027906 348.2225@8.652073 12.302639 0 0 0 0 15.716739 0 0 12.307486 332.1088@6.7540445 0 0 0 0 12.7805395 0 0 0 0 1573.6263@5.9930487 0 0 0 0 0 0 0 0 0 283.3234@2.9650288 14.60785 0 0 0 13.029287 0 14.580729 0 13.529675 C26 H43 N10 O2 0 0 0 0 0 0 12.389631 13.277432 12.685187 C21 H16 N9 O15 0 0 0 0 0 0 13.171802 12.989749 13.128477 1689.6823@5.519049 0 0 0 0 0 0 0 0 0 384.1986@3.431036 12.510764 0 0 11.843135 13.284969 12.141469 0 12.320236 12.69588 170.0678@7.0420685 12.950738 0 0 0 0 0 11.918491 0 0 459.1684@3.5500386 13.194911 0 0 12.292321 11.961812 0 0 0 0 485.1035@7.0270786 13.431889 12.868629 13.154819 13.304351 0 13.340823 13.319673 13.401813 13.425478 C6 H18 N3 S2 0 0 0 0 0 0 0 11.987618 12.214015 8,9,16-trihydroxy palmitic acid 0 0 0 0 0 0 0 12.871713 12.496105 C5 H7 N O 0 0 0 0 0 0 13.528699 13.439441 13.638776 Butyric acid nullnullnull 1.1870068 12.879967 12.13603 12.392854 12.353423 0 12.338458 12.392586 11.924812 13.6071 321.964@5.5190663 0 0 0 0 12.878818 0 11.4998455 0 12.073138 1470.342@6.2450547 0 0 0 0 0 0 0 0 0 1441.233@6.4140034 0 0 0 0 0 0 0 0 0 181.9555@6.9470854 0 0 0 0 0 0 0 0 0 236.1772@1.0810045 0 0 0 13.279756 0 0 0 0 0 99.0376@1.6090106 0 0 0 0 0 0 0 0 0 774.3419@9.005076 0 0 0 0 0 0 0 0 0 420.274@1.0850055 0 0 12.579316 0 0 0 12.9760275 0 0 1230.244@6.2480555 0 0 0 0 0 0 0 0 0 534.2286@6.2240744 0 0 0 0 13.048656 0 0 0 0 C34 H63 N3 O6 0 0 0 0 0 0 12.734498 13.211432 12.784635 1?,25-Dihydroxy-16-ene-19-nor-24-oxovitamin D3 0 0 12.634357 0 0 0 12.915879 12.004923 0 435.3347@1.7010117 0 0 0 0 0 11.981924 0 0 0 198.0929@2.6110232 0 0 0 0 0 0 0 0 0 856.4005@8.526047 0 12.038576 0 0 0 0 0 11.939946 0 PS(O-16:0/22:0) nullnullnull 2.069016 0 0 0 0 0 0 12.833483 15.145136 13.444109 392.152@6.584077 13.050189 0 0 12.778488 13.003343 0 0 0 0 1020.7264@3.3960166 0 0 0 0 0 0 0 0 0 608.1253@6.4790807 12.365775 0 0 12.342909 12.623195 12.098691 12.827938 12.517916 12.717677 331.3231@2.8410277 12.562481 0 0 12.46786 13.054436 12.129927 12.195679 13.114068 12.39607 1147.3123@0.9620048 0 0 0 0 0 0 0 0 0 533.1935@3.3570364 13.467224 0 0 0 0 0 0 0 0 1329.297@6.239055 0 0 0 0 0 0 0 0 0 437.1428@7.8530784 12.111462 0 0 11.831307 13.045247 0 0 0 0 674.1538@3.421036 14.002815 0 0 14.102057 13.08348 11.579787 0 0 0 495.3008@6.5020757 0 0 0 0 13.549063 0 0 0 11.774787 723.3847@6.745078 14.275252 0 0 13.636738 14.756765 14.098362 14.007991 13.489222 14.257682 149.0732@3.0370297 0 0 0 0 0 0 0 0 0 285.3027@3.7660406 0 11.677279 11.834867 0 0 12.0199375 0 12.75864 0 445.2524@3.9350443 12.588948 0 0 12.161447 13.218109 12.264736 13.398743 12.607561 12.388556 2-hexacosanamidoethanesulfonic acid 0 0 0 0 0 0 12.857982 13.454556 12.891404 696.1727@6.0010724 12.650603 0 0 12.59549 12.347344 0 0 0 0 410.2562@1.0990056 0 0 0 16.145655 0 0 0 0 0 156.1137@1.1260058 0 11.741888 0 0 0 12.552909 0 0 0 375.278@1.1460059 0 0 0 0 12.06609 0 0 0 0 354.3108@0.9920049 0 0 0 0 0 0 0 0 0 942.983@7.2010803 12.648807 13.240493 12.771696 12.9353485 0 13.309193 13.31345 13.394195 13.365776 388.1039@1.0060049 0 0 0 11.295769 0 0 0 0 0 1309.5027@5.9980426 0 0 0 0 0 0 0 0 0 C39 H57 N14 O 0 0 0 0 0 0 14.291171 14.666058 14.54152 1386.9167@4.7310276 0 0 0 0 0 0 0 0 0 627.1845@0.9830045 11.326991 15.197946 13.495106 12.747144 14.498101 13.811174 14.508352 14.291675 14.1678095 417.072@6.3810797 12.726005 13.330076 13.329516 13.298922 14.8424 13.132982 13.154819 12.981211 12.82774 72.0591@5.85907 12.687814 0 0 0 13.045076 12.36167 12.761344 12.648358 13.129928 1148.7738@3.7370358 0 0 0 0 0 0 0 0 0 C30 H51 N9 O2 0 0 0 0 0 0 0 13.625595 12.343741 315.277@2.2670188 0 0 0 0 0 12.383163 0 0 0 C28 H47 N10 O3 0 0 0 0 0 0 11.631633 12.757599 11.824959 406.0682@3.4470325 0 0 0 0 0 0 0 0 0 C26 H59 N7 O7 0 0 0 0 0 0 11.867664 12.67992 12.181152 646.6361@1.0860056 0 0 0 13.260626 0 0 0 0 0 447.1712@8.751075 0 12.652396 0 0 0 11.849796 0 0 0 296.1525@1.0250049 0 0 0 0 0 0 0 0 0 244.0874@2.2390213 13.001937 0 0 0 0 12.919608 0 0 12.886268 349.174@6.376076 12.198751 0 0 11.909893 13.120237 11.517178 12.40594 12.085804 12.448374 1187.1804@6.4110026 0 0 0 0 0 0 0 0 0 828.403@8.518011 0 0 0 0 0 0 0 0 0 591.3134@6.5060754 0 0 0 0 14.323828 13.711666 13.753322 0 14.047891 Haplanthin nullnullnull 1.0500052 0 0 0 0 0 0 11.995061 0 0 386.3381@1.1730062 0 0 0 0 0 14.980051 0 0 0 803.252@0.9620048 0 0 0 0 0 0 0 0 0 425.0763@6.537086 0 0 0 0 0 12.875365 13.064069 12.971903 12.932399 299.3178@3.6330395 0 12.564864 12.448892 0 0 0 0 0 0 367.3069@1.0870056 0 0 0 13.300782 0 0 0 0 0 1078.6449@6.6940713 0 0 0 0 0 0 0 0 0 289.116@1.7640122 0 0 0 0 12.898224 0 0 0 0 108.0324@4.4670525 0 0 0 0 13.20151 0 0 0 0 105.0429@6.561077 11.918491 0 0 0 0 14.142028 0 0 0 617.1881@5.7950706 12.33985 0 0 12.984241 14.52393 11.794416 12.403278 13.41917 11.789125 541.1783@1.9170144 0 0 0 0 0 0 0 0 0 723.1867@6.3140774 12.777461 0 0 12.856232 12.585197 12.716391 12.549303 11.929628 12.307201 1208.5446@8.525057 0 0 0 0 0 0 0 0 0 C36 H57 N5 S 0 0 0 0 0 0 12.520128 13.107871 12.7452545 C36 H55 N7 O4 0 0 0 0 0 0 14.10787 14.583552 14.49941 694.3307@8.522076 0 11.494855 0 0 0 0 0 0 0 591.1223@1.0060049 0 0 13.188898 0 0 0 0 0 0 269.2712@3.4300363 0 0 0 0 0 0 0 0 0 547.101@5.886073 12.274379 0 0 12.277578 0 11.341519 11.675515 0 11.885696 > limit null 1.0890057 0 0 0 13.104599 13.333295 0 0 0 0 411.1226@6.4700766 12.4330635 0 0 12.325024 13.00843 12.1443405 12.619303 0 12.617237 385.2822@4.231049 0 0 0 0 0 0 0 0 12.866119 505.0785@1.011005 0 0 0 0 0 0 0 0 0 275.9567@7.3610806 0 0 0 0 13.5071745 0 0 0 0 278.1395@1.8860141 0 0 0 0 13.962534 0 0 0 13.677169 743.1567@6.239077 12.603163 0 0 12.568906 0 12.379919 12.876517 12.766322 12.932768 193.0953@6.431076 0 0 0 13.453914 14.511259 0 0 0 0 683.116@6.447081 12.552429 11.322492 0 12.66977 12.534546 12.791367 12.364681 12.653741 12.5919895 C25 H55 N17 O2 0 0 0 0 0 0 12.063059 12.877092 12.127671 337.0951@6.8970795 11.6662245 0 0 12.23332 12.849013 12.191985 11.670656 11.6821165 0 567.1144@5.8620734 0 0 0 11.55411 0 0 0 0 12.71403 112.0639@6.6300793 12.368779 0 0 0 13.160817 11.566529 11.96145 11.775198 12.623653 1757.6726@5.5180464 0 0 0 0 0 0 0 0 0 613.4741@1.6340106 0 0 12.371232 13.675515 0 0 0 0 0 477.1086@5.8930783 12.36167 0 0 12.1411495 12.626394 12.496854 12.283378 12.255915 12.434106 426.258@1.0610055 0 0 0 12.977459 0 0 0 0 0 N-acyl capnines null 1.3600082 0 0 0 0 0 0 0 12.697402 0 1145.3152@0.9620046 0 0 0 0 0 0 0 0 0 632.1144@6.337075 12.483564 11.452756 0 12.397942 12.500593 12.487841 12.31713 12.463779 12.524297 C32 H55 N9 O3 0 0 0 0 0 0 12.536004 13.186888 0 227.2605@2.926029 12.558182 0 0 11.646559 0 0 12.382084 12.27263 12.882261 690.159@0.9800046 0 0 0 0 0 0 0 0 0 540.1016@6.3810773 12.542065 12.571516 0 12.760096 12.851358 12.448892 12.797459 12.804131 12.844314 872.4934@7.0520697 0 0 0 0 0 0 0 0 0 578.098@0.9880049 0 0 0 0 0 0 0 0 0 368.1778@1.0500052 11.402479 11.332037 0 12.99506 0 11.513727 0 0 0 321.1685@6.500077 12.011926 0 0 12.092096 13.057315 0 0 0 0 C27 H39 N2 O S 0 0 0 0 0 12.81017 0 12.913638 0 229.088@6.6190834 11.445532 0 0 0 12.934428 12.247928 0 0 0 464.1094@5.7540717 13.652173 0 0 12.413099 15.554588 14.008165 13.961903 14.031271 12.750707 503.167@3.432036 0 0 0 0 12.078151 0 0 0 12.894249 987.8246@5.513071 12.465567 0 0 12.445791 12.564388 12.011926 12.582142 12.459944 12.83289 343.2081@1.4840093 0 0 0 0 0 12.990991 0 0 12.454042 2159.5625@6.2540383 0 0 0 0 0 0 0 0 0 725.501@0.9670045 0 0 0 0 0 0 0 0 0 105.0414@5.867008 0 0 0 0 0 0 0 12.434367 12.720885 PS(P-16:0/22:1(11Z)) nullnullnull 2.1060164 0 0 0 0 0 0 12.493355 12.967947 12.606405 729.2344@0.9700048 0 0 0 0 0 0 0 0 0 498.1684@5.767078 12.204266 0 0 0 0 0 11.943247 11.829722 12.225509 73.0528@6.560081 0 0 0 0 0 0 0 0 0 C14 H14 N11 O8 S 0 0 0 0 0 0 12.794213 12.867473 12.580729 655.2165@0.9790048 0 0 0 0 0 0 0 0 0 PE(20:4(8Z,11Z,14Z,17Z)/P-16:0) 11.424167 0 0 0 0 0 12.550746 12.054604 0 Luteolin 7,3-digalacturonide 0 0 0 0 0 0 0 0 12.040289 C27 H51 N11 O3 0 0 0 0 0 0 12.083812 12.550266 12.849796 1492.5286@5.99606 0 0 0 0 0 0 0 0 0 69.0219@6.407059 0 0 0 0 0 0 0 0 12.1557665 13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One 11.681238 12.349558 0 0 0 11.351491 0 0 0 709.1343@6.458076 12.348728 0 0 12.60941 0 12.700656 12.979961 12.72877 12.6865015 411.3524@1.6710113 12.683653 12.447858 0 0 0 12.557703 12.322491 0 12.730258 373.2143@1.113006 11.521601 0 0 0 11.444497 11.452242 12.036174 11.401946 0 1281.7598@5.519066 0 0 0 0 0 0 0 0 0 1057.264@0.96500456 0 0 0 0 0 0 0 0 0 312.2537@1.1250056 0 0 0 12.281931 0 0 0 0 0 877.2737@0.9590054 0 0 0 0 0 0 0 0 0 2300.5942@6.2500386 0 0 0 0 0 0 0 0 0 C16 H19 N8 O13 S 0 0 0 0 0 0 12.48079 12.415213 12.404077 554.1171@6.3710837 11.494356 0 0 11.488342 12.305777 11.473199 11.327553 11.355351 0 446.176@6.058073 11.39821 0 0 0 12.850383 0 0 0 11.774787 428.238@1.0250049 0 0 0 0 0 0 0 0 0 785.1413@6.2490735 12.678379 0 0 12.415477 0 12.553869 12.821974 12.733862 12.891404 652.1179@0.9830045 0 0 0 0 0 0 0 0 0 177.0512@8.207078 0 0 0 0 12.27845 0 12.085141 0 12.488593 1611.3792@6.247052 0 0 0 0 0 0 0 0 0 359.3407@4.068034 11.580259 11.807355 0 0 0 12.86496 0 0 11.937006 516.3363@0.9870046 0 0 0 0 0 0 0 12.906326 0 280.043@0.998005 0 0 0 0 0 0 0 0 0 730.173@5.907071 12.939395 0 0 12.923884 12.41204 0 0 0 0 1188.262@6.243046 0 0 0 0 0 0 0 0 0 758.3438@9.168065 0 0 0 12.874022 0 0 0 0 0 1108.7799@3.8700206 0 0 0 0 0 0 0 0 0 168.1137@1.2030063 0 0 0 0 0 14.692071 0 0 12.327833 475.0551@5.900073 12.274087 0 0 12.046783 11.62388 12.325306 11.693922 11.414157 12.039604 246.2188@1.0890057 0 0 0 0 0 0 0 0 0 607.344@6.9260817 0 0 0 11.343185 12.910643 11.449148 0 0 11.94398 C23 H47 N14 O2 0 0 0 0 0 0 11.946541 12.632314 11.606869 848.2456@6.340075 11.6662245 12.108198 11.743994 12.156083 0 12.145295 11.949098 12.27903 12.000352 770.2664@5.7890544 12.493606 0 0 12.319389 12.0754795 11.858758 0 11.50928 0 C27 H59 N17 O3 nullnullnull 1.447009 0 0 0 0 0 0 13.474087 13.95565 13.427968 C19 H28 N O4 11.466586 0 0 12.477505 0 13.7052 12.447599 13.677389 0 C31 H47 N14 0 0 0 0 0 0 12.201818 12.685187 12.452756 525.5127@2.3130207 11.319673 11.721527 0 0 0 12.643856 11.295769 0 11.60177 556.0983@6.4500775 12.010878 12.059682 0 11.823367 13.977459 13.631404 12.693051 13.615744 13.6185 499.0655@6.3250794 11.928148 0 0 11.935902 12.5741205 11.969747 11.710376 11.439831 11.539159 376.0638@5.884079 11.584962 0 0 11.455841 12.5727005 11.468115 11.928888 11.621136 12.041317 126.1127@8.563076 11.769837 0 0 0 13.028942 11.89406 11.368506 11.889124 12.525031 C5 H5 Cl N3 S 12.898789 12.84235 12.983527 0 0 0 0 0 0 243.1844@1.2010064 12.791977 0 13.635152 12.94928 0 14.273578 13.287857 13.089616 0 509.2075@1.8980141 0 0 0 0 0 0 0 0 0 1879.6346@5.5100055 0 0 0 0 0 0 0 0 0 1046.4684@8.526057 0 0 0 0 0 0 0 0 0 525.391@1.3600085 0 0 0 0 0 0 0 0 0 613.1826@1.9150141 0 0 0 0 0 0 0 0 0 1274.396@5.9940844 0 0 0 0 0 0 0 0 0 718.5078@0.9800046 0 0 0 0 0 0 0 12.663559 0 485.2457@6.1410785 11.624796 0 0 0 12.43541 12.538431 12.883788 12.829921 13.673088 1034.6189@6.6470976 0 0 0 0 0 0 0 0 0 > limit null 1.0250059 0 0 0 11.909143 0 11.622968 0 11.501837 0 636.1109@6.32908 12.148158 0 0 12.171176 12.448374 12.141469 11.814582 11.778899 11.7972555 C27 H53 N11 O4 0 0 0 0 0 0 11.907641 12.53187 12.173677 PS(O-16:0/12:0) nullnullnull 1.3520077 0 0 0 0 0 0 12.096715 13.851944 13.278014 448.2977@1.0770065 0 0 11.664891 0 0 0 12.367414 0 0 951.2908@0.95600533 0 0 0 0 0 0 0 0 0 642.218@3.282034 11.998943 0 0 12.394999 0 0 0 0 0 403.365@1.2260066 0 13.484446 0 0 13.766943 0 14.0741415 0 0 571.1337@5.83507 12.105908 0 0 0 12.473452 0 0 0 0 C23 H49 N O13 0 0 0 0 0 12.209148 12.237808 12.503328 12.392317 342.2873@5.322064 0 0 0 0 0 14.728292 0 0 0 565.2197@3.4160373 12.555787 0 0 12.71489 0 0 0 0 0 N-acyl capnines nullnullnull 1.2030063 :4 0 0 0 0 0 0 12.913638 13.891213 12.53187 430.0637@1.0280051 0 0 0 0 0 0 0 0 0 1109.7853@5.5070715 12.397942 0 0 12.478011 0 12.189825 12.471421 12.472183 12.644983 519.2917@6.7380776 0 0 0 0 12.3958025 0 0 0 0 436.3419@0.992005 13.449665 0 12.951649 12.127671 0 0 11.505812 13.296916 0 495.0625@5.899071 11.830911 0 0 11.962895 11.840778 12.184256 11.966506 11.60548 11.952013 325.1034@5.7700543 11.776844 0 0 0 0 0 11.74273 11.648357 12.053247 1285.3551@6.3400583 0 0 0 0 0 0 0 0 0 485.2275@8.500074 11.663114 0 0 12.635264 0 12.483059 12.705849 12.556266 12.748194 1017.3906@5.998039 0 0 0 0 0 0 0 0 0 PE(O-16:0/17:0) nullnullnull 1.6760111 0 0 0 0 0 0 13.393123 12.66977 13.43202 C20 H30 N9 O15 0 0 0 0 0 0 12.021327 12.051549 12.302068 639.5788@3.4680364 0 12.638662 0 0 0 0 0 0 0 697.2788@8.521075 0 11.539159 0 0 0 0 0 0 0 119.0598@6.5580792 0 0 0 0 14.25864 13.083978 12.24763 0 0 C13 H27 N4 O 0 0 0 11.529919 0 11.403545 11.877284 11.939579 11.61425 631.1556@1.0180053 0 0 0 11.492354 0 0 0 0 0 339.2518@3.8290427 0 0 0 0 0 0 0 0 12.403011 1373.2793@6.240045 0 0 0 0 0 0 0 0 0 953.2846@0.95600533 0 0 0 0 0 0 0 0 0 369.3222@1.154006 0 0 0 11.984775 0 0 0 11.834075 0 535.2074@8.508076 0 0 0 0 0 0 0 0 0 529.1389@5.8870754 11.817783 0 0 11.744834 12.5265 11.671984 12.011227 11.976206 11.931477 879.2668@0.9600052 0 0 0 0 0 0 0 0 0 190.1464@1.1030064 0 11.776844 0 13.880923 0 12.687814 0 0 11.733863 568.1314@6.366078 11.719389 0 0 0 12.164278 11.764873 11.296343 0 0 340.3438@4.3600507 0 0 0 0 0 0 12.182394 0 0 257.102@3.4260378 12.268249 0 0 11.620678 0 12.654412 0 0 0 373.3531@3.735041 0 0 0 0 0 12.196294 0 12.28164 0 651.2416@5.7670693 12.237209 0 0 0 0 11.558899 11.756973 11.937373 11.862637 182.1306@1.0940055 0 0 0 12.535032 0 0 0 0 0 190.1538@1.103006 11.405673 11.64611 0 13.876901 0 12.149112 0 0 11.733863 C23 H47 N O4 0 13.909237 13.650378 0 0 0 0 0 0 1289.3573@6.331063 0 0 0 0 0 0 0 0 0 697.1838@6.365083 0 0 0 0 0 0 11.332037 0 11.630722 855.3531@5.7660694 12.18828 0 0 12.24763 0 12.5157 12.25296 12.362765 0 443.3712@1.102004 0 0 0 0 0 0 0 0 0 368.3771@4.30205 0 0 0 0 0 0 12.741677 0 0 C19 H40 N3 O21 0 0 0 0 0 0 12.0182 12.086801 12.291458 337.2396@1.1490059 0 0 0 0 0 0 0 0 0 805.2484@0.96200496 0 0 0 0 0 0 0 0 0 333.279@1.6970124 11.545447 11.753218 0 0 0 12.547618 11.670213 0 12.012973 737.44@7.6880794 15.079235 0 0 0 15.621623 0 0 0 0 334.0466@6.346061 11.816184 0 0 11.6786 11.569382 0 11.6617775 11.709515 11.9837055 493.0751@6.346049 0 0 0 0 11.340406 0 0 11.391781 11.541581 248.1264@1.1420059 0 12.427051 0 0 0 12.3442955 0 0 0 C17 H36 N6 O 0 0 0 0 0 0 0 11.721527 12.182394 > limit nullnullnull 5.8540783 11.998238 0 0 12.098362 0 0 12.470658 12.453013 12.23392 220.167@1.0850055 0 0 0 12.373408 0 0 0 0 0 878.3831@8.524057 0 0 0 0 0 0 0 0 0 C43 H53 0 0 0 0 0 0 12.187662 13.607562 12.343741 581.1993@0.99200505 0 0 0 0 0 0 0 0 0 782.4861@1.0860056 0 0 0 11.331476 12.578136 12.621593 0 14.114963 0 298.1456@1.3630083 0 11.866506 0 0 0 12.384785 0 0 13.006677 1499.7373@5.5220776 0 0 0 0 0 0 0 0 0 340.2661@1.012005 0 0 0 12.3387375 0 0 0 0 0 1825.6635@5.51507 0 0 0 0 0 0 0 0 0 1214.557@8.523055 0 0 0 0 0 0 0 0 0 396.3673@1.1120024 0 0 0 12.4880905 0 0 0 11.55411 0 C27 H49 N8 O4 0 0 0 0 0 0 11.7052 12.468879 11.800092 446.3391@1.0540059 0 0 0 0 0 0 0 0 0 428.081@1.0080048 0 0 0 0 0 0 0 0 0 C28 H39 N3 O 0 0 0 11.59619 0 12.02756 0 0 0 785.2691@5.9990716 0 0 0 0 0 11.850186 0 12.374225 12.413628 281.1113@6.0970554 12.206099 0 0 11.9307375 0 0 0 0 0 620.199@6.895087 12.168045 0 0 0 12.449922 11.640245 11.443461 11.328114 12.038576 393.1983@6.5060754 11.325305 0 0 0 12.430975 0 0 0 11.715104 446.1624@1.0090052 11.831703 0 12.174613 0 0 0 11.451726 0 0 292.1912@1.1400057 0 12.587308 12.926296 0 12.594558 12.385324 0 0 0 749.5472@0.96300435 0 0 0 0 0 0 0 12.358651 0 557.1316@1.0230054 0 0 0 11.48784 0 0 0 0 0 1434.3925@6.3270593 0 0 0 0 0 0 0 0 0 732.558@1.0630052 0 12.139872 0 0 0 12.389631 0 0 0 PS(O-16:0/12:0) nullnullnull 1.3420078 0 0 0 0 0 0 12.096715 13.820877 13.278014 1007.2749@6.347004 0 0 0 0 0 0 0 0 0 696.1369@4.343051 11.401413 0 0 0 12.339572 11.5919895 0 0 0 N-acyl capnines null 3.895043 0 0 0 0 0 0 0 12.517916 12.2502985 Avocadene acetate 0 0 0 0 0 0 12.507547 12.549785 13.381679 1293.357@6.3280554 0 0 0 0 0 0 0 0 0 701.1848@6.364081 11.658657 0 0 11.754469 0 11.565578 11.551708 11.715104 0 Tricetin 3-methyl ether 7,5-diglucuronide 0 0 0 0 0 0 12.285112 12.325868 12.068442 Lucidine B nullnullnull 1.9470146 0 0 0 0 0 0 11.426265 12.458919 11.812579 819.1765@0.96700454 0 0 0 0 0 0 0 0 0 1631.596@5.995043 0 0 0 0 0 0 0 0 0 435.3337@1.5360098 0 16.22404 0 0 11.46148 0 0 0 0 382.2975@1.2780073 0 0 13.337483 12.3379 12.325306 0 13.42561 0 12.442944 537.2374@1.8970138 0 0 0 0 0 0 0 0 0 840.2428@6.8890805 0 0 0 12.108523 0 11.909893 11.373408 11.357552 0 787.3601@5.842082 11.777255 0 13.048146 11.699573 12.076816 11.703038 12.22942 12.262682 11.98975 906.5507@0.97100574 0 0 0 0 0 0 12.144658 0 0 190.1205@1.1940047 0 12.1325 0 0 0 0 0 0 0 856.2359@6.32608 11.772727 0 0 12.031701 0 12.221285 11.55842 11.440869 0 C25 H39 N3 O3 12.338458 0 0 0 12.423904 0 13.802315 14.440868 13.834569 PE(17:2(9Z,12Z)/20:0) nullnullnull 1.3100073 0 0 0 0 0 0 13.514467 13.197832 13.930276 528.2401@3.7740417 12.1564 0 0 12.308623 0 0 0 0 0 2-tetracosanamidoethanesulfonic acid 0 0 0 0 0 0 0 11.863025 11.360298 535.085@5.871056 0 0 0 0 0 0 0 0 11.550747 1893.6427@5.51407 0 0 0 0 0 0 0 0 0 771.5079@1.1020061 0 13.697294 0 0 0 0 11.632541 11.941415 0 432.0635@6.346094 0 0 0 0 0 0 0 0 11.903505 911.1534@6.413075 0 11.892543 0 0 0 11.503826 0 0 0 483.1819@3.770041 12.195988 0 0 11.782998 12.073138 0 0 0 0 769.1626@6.3450503 11.631177 11.46148 0 11.804131 0 11.647459 11.483312 11.711666 11.624339 731.2258@0.9700048 0 0 0 0 0 0 0 0 0 525.4213@1.4640098 0 0 0 0 0 0 0 0 0 551.1899@0.97300464 0 0 0 0 0 0 0 0 0 342.1491@1.0180038 0 11.941047 0 0 0 0 0 12.157978 0 793.5416@0.97000283 0 0 0 0 0 0 0 0 0 409.2647@1.3350078 0 0 0 0 0 0 0 0 0 403.3649@1.2350072 0 0 0 0 13.93046 0 13.559975 14.495105 0 1476.5642@5.9960413 0 0 0 0 0 0 0 0 0 Arachidonoyl 2-Chloroethylamide 0 0 0 0 0 0 0 13.08115 13.075813 C25 H45 N 0 12.103616 12.7911625 0 0 0 0 0 0 1337.5074@5.9960413 0 0 0 0 0 0 0 0 0 1046.2566@6.58208 11.750288 0 0 11.906514 0 0 0 0 0 270.182@1.0870054 0 0 0 0 0 0 0 0 0 672.6514@1.085004 0 0 0 12.029632 0 0 0 0 0 311.321@1.0890057 0 0 0 12.608948 0 0 0 0 0 1025.3085@0.9560049 0 0 0 0 0 0 0 0 0 C37 H47 N11 O4 0 0 0 11.931846 0 11.842743 0 0 0 451.4741@1.0060056 0 0 0 0 0 11.7805395 0 0 0 546.4464@0.99500537 0 0 0 0 0 12.148158 0 11.422065 0 222.1002@5.9400554 11.85253 0 0 0 0 0 11.603627 0 11.9151325 539.1371@0.9870048 0 0 0 0 0 0 0 0 0 527.089@5.89307 0 0 0 0 0 11.41996 0 0 11.376668 466.2824@1.0800037 12.081816 0 12.295769 0 0 11.799687 12.835064 12.906139 11.700439 618.5175@1.0220045 11.907266 0 11.712527 0 0 0 12.176484 0 0 1011.2683@6.338083 0 0 0 0 0 0 0 0 0 256.0505@1.0690051 0 0 0 12.031012 0 0 0 0 0 110.073@1.0860056 0 0 0 11.849405 0 0 0 0 0 2015.6091@5.51108 0 0 0 0 0 0 0 0 0 N-acyl capnines nullnullnull 1.2030063 :5 0 0 0 0 0 0 13.292609 13.66966 12.334553 411.3534@2.203001 0 0 0 0 0 0 0 0 11.393391 516.4127@1.0860056 0 0 0 12.0525675 0 0 0 0 0 655.5659@0.97100246 0 0 11.793197 0 0 0 11.79401 0 0 477.3151@3.5950418 0 11.7972555 0 0 0 0 0 0 0 467.381@1.1970062 0 0 0 0 0 11.728771 0 11.378295 0 724.2092@5.8050747 0 0 0 11.52552 0 0 0 0 0 419.3237@1.1440059 0 0 0 0 11.831703 12.0182 0 0 0 404.3023@1.1850064 12.011577 0 0 0 0 0 0 0 0 666.1703@0.9790046 0 0 0 0 0 0 0 0 0 720.1971@5.864073 0 0 0 0 0 0 0 0 11.885696 1297.3481@6.3260565 0 0 0 0 0 0 0 0 0 475.3103@0.9940047 0 0 0 0 0 11.470658 0 0 0 428.3126@1.191007 0 0 0 0 0 0 0 0 0 709.4076@6.75808 0 0 0 0 11.504819 0 0 0 0 773.1603@6.3350782 11.644758 0 0 11.687813 0 11.719389 11.375583 11.311181 0 1027.3007@0.95600474 0 0 0 0 0 0 0 0 0 634.1169@6.3390765 11.631633 0 0 11.6339035 11.640245 11.701739 11.288289 11.45892 11.485326 MID42395:26,27-diethyl-1?,25-dihydroxy-22-thiavitamin D3 / 26,27-diethyl-1?,25-dihydroxy-22-thiachol 11.462502 11.316847 0 11.849405 0 0 0 0 0 705.1764@6.3620872 0 0 0 11.8902645 0 11.496854 11.515699 11.594791 0 248.1978@1.1090059 0 11.790756 0 0 0 11.859146 0 0 0 573.3852@1.1690025 0 0 0 0 0 0 0 11.520618 0 491.3187@1.0440049 0 0 12.805139 11.707358 11.763627 0 0 0 11.602235 1047.8118@1.1610025 0 0 0 0 0 0 0 11.48079 0 479.5046@1.0080048 0 0 0 0 0 11.332037 0 0 0 860.2302@6.3210635 11.517669 0 0 11.743994 0 11.818183 0 0 0 630.1146@1.8460145 11.685625 0 0 0 11.608255 11.676397 0 0 0 27-Norcholestanehexol 0 13.527722 13.720672 0 13.322209 0 0 11.655084 0 298.2487@1.0310081 0 0 0 0 0 11.639792 0 0 0 835.2336@5.9940724 11.895575 0 0 11.910644 0 0 0 0 0 726.138@0.98400474 0 0 0 0 0 0 0 0 0 PS(O-16:0/12:0) null 1.2010047 0 0 0 0 0 0 0 11.751544 11.443461 356.0502@1.0110048 0 0 0 0 0 0 0 0 0 823.278@5.865034 0 0 0 0 0 0 11.708653 11.5377035 11.562719 439.3835@1.6490086 0 0 0 0 0 11.632087 11.6289015 0 11.830911 930.371@1.1660048 0 0 0 0 0 0 11.608255 0 0 340.1934@1.0260029 0 0 0 0 0 0 0 0 0 1301.3396@6.3190527 0 0 0 0 0 0 0 0 0 1021.6134@1.0810052 0 0 0 11.679041 0 0 0 0 0 573.441@1.138006 0 0 0 0 0 0 0 0 0 574.4814@0.9940036 0 0 0 0 0 0 0 11.593391 0 1015.2679@6.326054 0 0 0 0 0 0 0 0 0 1210.9161@1.1850048 0 0 0 0 0 0 0 0 0 367.4164@2.9020338 0 0 0 0 0 0 11.442426 0 0 691.1624@6.370045 0 0 0 0 0 0 0 0 0 737.51@1.1990064 0 0 0 0 0 0 11.371232 0 0 MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy- 0 11.826945 0 0 0 0 11.9151325 11.38694 11.772314 1034.6156@1.0380045 0 11.312316 11.3337145 0 0 0 11.302068 0 0 855.3156@5.853095 0 0 0 11.322492 0 0 11.36304 0 0 837.3441@5.8520927 0 0 0 0 0 0 11.297489 0 0 101.0478@7.02607 19.391691 0 17.843462 19.312548 20.309216 19.106543 19.679428 19.351078 19.668459 113.0476@6.621079 17.657814 14.383096 12.8303175 13.33999 18.939295 16.92407 17.306755 16.713802 17.764477 69.0586@8.292088 17.398577 16.170238 0 17.149101 18.161495 17.139921 17.826517 17.483484 17.787699 115.0631@8.289062 17.347431 16.119488 16.109362 17.215475 18.212605 17.119772 17.804302 17.509768 17.723354 115.0629@8.484054 17.61713 15.881974 17.420551 18.470171 17.05891 17.071085 15.845319 15.744439 15.498257 241.918@5.56711 16.38053 0 0 16.396938 17.427607 16.130068 16.58747 16.450245 16.644983 441.1059@6.320084 15.989128 13.183945 13.017331 16.006962 17.045664 16.04529 15.665835 15.3610525 15.5258255 142.1105@8.570079 16.757286 15.529919 14.433651 13.902374 17.230282 16.218412 16.128197 16.203615 16.811499 115.0631@8.531054 14.22204 15.83012 17.101606 18.468092 14.518591 17.079287 15.106031 16.168907 14.265541 311.0317@5.8070726 15.773654 12.899547 14.108442 15.306132 18.64794 15.64411 15.417555 15.690326 15.505532 87.0689@5.251084 0 15.545025 15.660998 0 16.359903 15.931937 14.571456 15.863774 16.491476 152.034@1.9150114 15.5223675 14.186579 13.724514 14.997797 16.586252 15.155134 14.742994 14.821176 15.199673 175.0217@6.4721017 15.666918 13.43006 12.934428 15.589505 16.06882 16.014652 15.219811 16.073849 15.225207 56.0514@5.996064 15.59269 0 0 0 16.039412 0 15.781103 15.657318 15.876086 657.1@6.4120793 14.685406 14.444238 13.541339 14.867376 14.960047 14.730895 15.128921 15.020285 15.147006 128.0587@6.786089 15.325798 14.301853 0 15.58766 15.587924 15.35387 15.491885 15.424527 15.343533 80.0268@2.750033 16.621138 0 0 16.21739 13.3724575 16.347586 16.841146 16.746212 15.942286 175.0221@6.4721017 15.666918 13.4607115 12.934428 15.589505 16.06882 16.014652 15.219811 16.073849 15.225207 997.2791@0.961002 12 12.168673 0 12.4543 11.948732 0 11.454814 11.69218 11.574594 110.9991@6.950069 0 0 0 15.861111 14.097291 0 13.969387 16.141987 13.737881 122.0371@5.8500757 13.865927 12.602931 12.100006 13.921655 14.365025 13.620449 14.105581 13.951194 14.336786 856.3407@5.9940815 11.606869 11.824561 11.308339 13.218411 0 14.076816 14.469132 14.444367 14.409192 401.2255@3.977048 13.67849 0 0 12.988862 14.049253 12.385324 12.956921 12.511259 14.807808 252.058@5.885079 13.567838 12.437492 12.444756 13.208539 14.136751 13.594441 13.341935 13.326289 13.628559 > limit nullnullnull 1.0800071 0 0 0 14.06903 0 11.3392935 11.694793 12.02756 0 (24RS)-28,28,28-trifluoro-25-hydroxyvitamin D2 / (24RS)-28,28,28-trifluoro-25-hydroxyergocalciferol 11.348728 0 12.290883 0 0 0 13.775508 13.989039 12.44061 474.1424@6.8530912 13.113742 13.260184 12.166476 0 12.22942 12.938661 12.590119 12.854089 13.281495 311.0334@5.8070726 15.773654 13.378024 14.108442 15.306132 18.64794 15.64411 15.417588 15.690326 15.505532 ICI 164384 nullnullnull 1.0330052 0 0 0 0 0 0 13.159872 13.778384 13.105909 1041.793@5.5090723 13.259597 11.858758 11.511258 13.274524 13.101975 13.070456 13.371231 13.415478 13.517424 312.0568@5.905061 12.800293 11.733863 0 12.543032 12.981925 12.720885 12.772521 12.59875 13.002991 C4 H6 Cl N3 O4 12.618156 0 0 12.463525 12.611256 12.284535 12.477252 12.587777 12.840777 507.372@1.0860066 11.512247 11.454814 11.378837 12.091435 0 11.859923 11.876901 13.024447 12.126704 > limit nullnullnull 6.6033783 12.802314 0 0 0 0 13.747564 14.21356 14.033594 14.104107 C23 H37 N28 O 0 0 0 0 0 0 12.716177 11.554588 11.610564 C22 H30 N21 O6 12.024447 0 0 11.949098 11.891024 12.044394 12.587308 12.584258 12.71446 553.5438@2.2990189 11.714246 11.654635 0 0 0 12.734286 0 11.480286 11.816983 123.0795@1.3490132 0 0 11.404078 11.420486 0 12.333995 11.834075 11.991167 11.67816 218.1175@1.1690071 0 0 12.004923 0 0 11.6515 11.649256 11.662667 0 1065.5527@1.0450054 0 11.857981 0 0 0 11.549304 0 11.41204 11.956014 550.4931@0.9770059 0 0 0 0 11.295769 0 12.215533 11.404609 0 585.5313@0.9870059 11.809366 0 0 0 11.646559 0 12.236911 11.2946205 0 58.0541@5.702006 0 0 0 0 0 0 0 0 0 Cytosine null 3.9670527 17.52578 11.460968 0 17.082512 18.541834 16.105928 0 0 0 C5 H5 N5 O3 16.913954 14.487652 0 16.67549 18.29291 15.850773 0 0 0 Cytosine null 3.8880506 15.484131 11.343741 0 16.191677 18.541834 15.238441 0 0 0 1298.7638@6.9821496 0 0 0 0 0 0 0 0 0 1386.8253@7.4661536 0 0 0 0 0 0 0 0 0 1430.8525@7.585098 0 0 0 0 0 0 0 0 0 177.0789@1.1300129 0 0 0 0 0 0 0 0 0 1298.7747@7.2660766:1 0 0 0 0 0 0 0 0 0 null 4.0290504 0 16.48462 17.122261 0 0 0 0 0 0 5-Amino-1-ribofuranosylimidazole-4-carboxyamide null 0.99600405 11.748612 11.6786 0 12.481296 11.335949 0 0 0 0 108.0237@2.7290514 0 0 0 0 0 0 0 0 0 1562.9316@7.887095 0 0 0 0 0 0 0 0 0 884.5294@5.6440907 0 0 0 0 0 0 0 0 0 68.0383@3.7280388 0 0 0 0 0 0 0 0 0 174.0869@1.6040109 0 0 0 0 0 14.004484 15.129042 0 0 327.2246@2.6610284 0 0 0 0 0 12.461735 0 0 0 1288.9095@4.8010716 0 0 0 0 0 0 0 0 0 524.1726@1.022004 0 0 0 13.992849 0 0 0 0 0 800.5088@5.60207 0 0 0 0 0 0 0 0 0 1213.7325@6.7371635 0 0 0 0 0 0 0 0 0 174.1124@6.7770863 12.687158 0 0 0 0 0 0 0 0 322.1431@2.870039 0 0 0 0 0 0 0 0 0 2S-aminoheptanoic acid 13.500592 12.08945 12.009479 13.557105 14.562003 13.337761 0 0 0 1277.3691@6.3441424 0 0 0 0 0 0 0 0 0 1259.7091@6.8861194 0 0 0 0 0 0 0 0 0 1298.7747@7.2660766:2 0 0 0 0 0 0 0 0 0 821.4373@5.5980563 0 0 0 0 0 0 0 0 0 106.0641@1.0910006 0 0 0 0 0 0 0 0 0 702.2355@5.8540726 0 0 0 0 0 0 0 0 12.863218 1060.628@6.2320833 0 0 0 0 0 0 0 0 0 842.3681@5.5950565 0 0 0 0 0 0 0 0 0 316.2594@1.1430064 12.319108 0 0 11.36304 0 11.986197 0 0 0 290.2417@1.1190045 0 0 0 0 0 0 0 0 0 914.6277@3.4400432 0 0 0 0 0 0 0 0 0 905.4609@5.6280665 0 0 0 0 0 0 0 0 0 323.2293@1.1950053 0 0 11.42574 0 0 0 0 0 0 1335.3304@6.3480873 0 0 0 0 0 0 0 0 0 363.2418@1.0690063 0 0 0 0 0 11.357002 0 0 0 1551.4569@6.347076 0 0 0 0 0 0 0 0 0 567.3701@1.2590095 11.516192 0 0 11.33539 11.452242 0 0 0 0 495.4117@1.1990074 0 0 0 0 11.289443 0 0 0 0 699.3675@1.2010005 0 0 0 0 0 0 0 0 0 1136.6492@7.4830217 0 0 0 0 0 0 0 0 0 1180.675@7.5640225 0 0 0 0 0 0 0 0 0 1031.5677@7.334021 0 0 0 0 0 0 0 0 0 987.5387@7.2580104 0 0 0 0 0 0 0 0 0 1224.7008@7.6440163 0 0 0 0 0 0 0 0 0 1268.7284@7.721138 0 0 0 0 0 0 0 0 0 943.5127@7.181011 0 0 0 0 0 0 0 0 0 1312.7539@7.7920938 0 0 0 0 0 0 0 0 0 916.5203@7.1210136 0 0 0 0 0 0 0 0 0 1004.5718@7.258021 0 0 0 0 0 0 0 0 0 1562.9307@7.624023 0 0 0 0 0 0 0 0 0 1387.8306@7.2221904 0 0 0 0 0 0 0 0 0 1421.6414@5.770008 0 0 0 0 0 0 0 0 0 1048.5986@7.3300157 0 0 0 0 0 0 0 0 0 1180.6761@7.559107 0 0 0 0 0 0 0 0 0 928.5524@6.18501 0 0 0 0 0 0 0 0 0 1562.9302@7.624023 0 0 0 0 0 0 0 0 0 529.2714@6.2200103 0 0 0 0 14.782537 0 0 0 0 106.0625@1.5504999 0 0 0 0 13.137471 0 0 0 0 1052.2701@6.785256 0 0 0 0 0 0 0 0 0 1493.0483@5.0741563 0 0 0 0 0 0 0 0 0 1724.4747@6.777 0 0 0 0 0 0 0 0 0 1556.4216@6.777 0 0 0 0 0 0 0 0 0 1880.8811@5.7700043 0 0 0 0 0 0 0 0 0 1220.3253@6.786 0 0 0 0 0 0 0 0 0 1727.8042@5.7690063 0 0 0 0 0 0 0 0 0 1003.2806@6.344141 0 0 0 0 0 0 0 0 0 884.2211@6.762 0 0 0 0 0 0 0 0 0 1281.3608@6.3470936 0 0 0 0 0 0 0 0 0 1064.6624@6.4210052 0 0 0 0 0 0 0 0 0 1220.3242@6.784 0 0 0 0 0 0 0 0 0 182.1299@1.1970005 0 0 0 12.676839 0 0 0 0 0 946.5663@6.132006 0 0 0 0 0 0 0 0 0 958.6543@3.6930034 0 0 0 0 0 0 0 0 0 1002.6814@3.916002 0 0 0 0 0 0 0 0 0 1404.9995@4.914003 0 0 0 0 0 0 0 0 0 650.4647@1.1500031 0 0 0 0 0 0 0 0 0 515.3802@1.1940001 0 0 0 0 0 0 0 0 0 1034.6202@6.2712464 0 0 0 0 0 0 0 0 0 1471.7023@5.5090046 0 0 0 0 0 0 0 0 0 1272.921@4.60001 0 0 0 0 0 0 0 0 0 1052.7872@4.057004 0 0 0 0 0 0 0 0 0 1115.4918@5.774008 0 0 0 0 0 0 0 0 0 1140.841@4.308735 0 0 0 0 0 0 0 0 0 1108.6865@6.5380096 0 0 0 0 0 0 0 0 0 929.5361@6.1420093 0 0 0 0 0 0 0 0 0 99.0683@1.4700005 0 0 0 0 0 0 0 0 13.591756 1046.7053@4.109005 0 0 0 0 0 0 0 0 0 1553.069@5.3380117 0 0 0 0 0 0 0 0 0 1112.8093@4.361006 0 0 0 0 0 0 0 0 0 1052.2618@6.7680054 0 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 11-amino-undecanoic acid 5.0610623 Mayo_RI C19325 MAYO_ID 14-Deacetylnudicauline 1.0120047 Mayo_RI C08673 MAYO_ID 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid 1.54601 Mayo_RI C03033 MAYO_ID 1'H-5alpha-Cholest-2-eno[3,2-b]indole 1.1950065 Mayo_RI C15445 MAYO_ID 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol 1.262007 Mayo_RI C15340 MAYO_ID 3-(7'-Methylthio)heptylmalic acid 5.9940724 Mayo_RI C17231 MAYO_ID 3-Buten-1-amine 8.301076 Mayo_RI C12244 MAYO_ID 3-Indolebutyric acid 1.1840049 Mayo_RI C11284 MAYO_ID 4-Methylene-L-glutamine 7.332079 Mayo_RI C01109 MAYO_ID 5-Acetylamino-6-formylamino-3-methyluracil 5.5190663 Mayo_RI C16365 MAYO_ID 5-Amino-1-ribofuranosylimidazole-4-carboxyamide 6.346075 Mayo_RI C04663 MAYO_ID 5-Aminopentanoic acid 6.6350765 Mayo_RI C00431 MAYO_ID 5?-Deoxy-5?-(methylthio)adenosine 1.9760152 Mayo_RI C00170 MAYO_ID 5-Nitro-ortho-anisidine 6.790078 Mayo_RI C19469 MAYO_ID 5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside 5.8560705 Mayo_RI C04695 MAYO_ID 5-O-Methylembelin 1.1370058 Mayo_RI C10373 MAYO_ID 5-O-Methylvisamminol 1.0360061 Mayo_RI C09016 MAYO_ID 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate 6.7910776 Mayo_RI C04584 MAYO_ID acetohydroxamic acid 3.1670275 Mayo_RI C06808 MAYO_ID Adenine 3.4410365 Mayo_RI C00147 MAYO_ID ADMA 8.566074 Mayo_RI C03626 MAYO_ID alpha,beta-Dihydroxyethyl-TPP 6.5540776 Mayo_RI C13378 MAYO_ID Amoxicillin 1.467007 Mayo_RI C06827 MAYO_ID Amphibine B 0.97000426 Mayo_RI C09998 MAYO_ID Aridanin 1.2030063 Mayo_RI C08922 MAYO_ID Azatadine 1.170006 Mayo_RI C07774 MAYO_ID Bispyribac 3.1710322 Mayo_RI C18453 MAYO_ID Boschniakine 1.2690051 Mayo_RI C09915 MAYO_ID Butyric acid 2.1540172 Mayo_RI C00246 MAYO_ID Bz-Arg-OEt 1.3060074 Mayo_RI C01670 MAYO_ID ?-Caprolactam 4.3120027 Mayo_RI C06593 MAYO_ID Caylin-2 5.8660707 Mayo_RI MAYO_ID cefoperazone 6.3870754 Mayo_RI C06883 MAYO_ID CerP(d18:1/18:0) 1.464009 Mayo_RI MAYO_ID CerP(d18:1/20:0) 1.3850082 Mayo_RI MAYO_ID CerP(d18:1/20:0)_2 1.5170095 Mayo_RI MAYO_ID Chivosazole F 5.0070605 Mayo_RI C15733 MAYO_ID Chlorophyll a 6.1354523 Mayo_RI C05306 MAYO_ID Chlorophyllide b 5.8840313 Mayo_RI C16541 MAYO_ID Citiolone 3.686053 Mayo_RI MAYO_ID Clindamycin phosphate 6.779078 Mayo_RI C11728 MAYO_ID Colnelenic acid 1.0040046 Mayo_RI C16320 MAYO_ID Compound III(S) 3.5880387 Mayo_RI C06495 MAYO_ID Coumarin 5.8600707 Mayo_RI C05851 MAYO_ID Creatine 6.9990788 Mayo_RI C00300 MAYO_ID Creatinine 3.9950464 Mayo_RI C00791 MAYO_ID Cyclopiazonic Acid 1.1110055 Mayo_RI C03032 MAYO_ID Cys Cys Ile 1.5840102 Mayo_RI MAYO_ID Cytarabine 3.8880432 Mayo_RI C02961 MAYO_ID Cytosine 3.9680521 Mayo_RI C00380 MAYO_ID Daunorubicin 5.537068 Mayo_RI C01907 MAYO_ID Dehydrofalcarinone 8.4350815 Mayo_RI C08445 MAYO_ID Deoxyadenosine 2.2330186 Mayo_RI C00559 MAYO_ID Deoxycytidine 3.9760466 Mayo_RI C00881 MAYO_ID DG(17:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2] 0.9710047 Mayo_RI MAYO_ID D-Glucosyldihydrosphingosine 1.0030048 Mayo_RI C03858 MAYO_ID Dicyclohexyl phthalate 1.0200045 Mayo_RI C14529 MAYO_ID Digitoxigenin bisdigitoxoside 5.1410613 Mayo_RI MAYO_ID Diglycolic acid 5.864077 Mayo_RI MAYO_ID Digoxigenin bisdigitoxoside 8.518076 Mayo_RI MAYO_ID dIMP 6.346075 Mayo_RI C06196 MAYO_ID Dinor-PGD2 1.0210049 Mayo_RI MAYO_ID Disulfiram 7.2500787 Mayo_RI C01692 MAYO_ID D-Proline 7.391088 Mayo_RI C16435 MAYO_ID E3040 glucuronide 5.882071 Mayo_RI C11595 MAYO_ID Elloramycin A 4.30605 Mayo_RI C12381 MAYO_ID Enterochelin 3.3840587 Mayo_RI C05821 MAYO_ID Ergine 2.3190196 Mayo_RI C09160 MAYO_ID Erythromycin B 5.4520664 Mayo_RI C06653 MAYO_ID Erythrono-1,4-lactone 3.4420426 Mayo_RI MAYO_ID Ethanolamine 1.2610055 Mayo_RI C00189 MAYO_ID Fenbuconazole 2.970029 Mayo_RI C18461 MAYO_ID Ferroxamine 1.1490066 Mayo_RI C07597 MAYO_ID Firocoxib 6.7710776 Mayo_RI C18363 MAYO_ID FKGK 11 4.7720585 Mayo_RI MAYO_ID Fortimicin A 3.0520306 Mayo_RI C17708 MAYO_ID Fraxin 0.9710047 Mayo_RI C09266 MAYO_ID Gal?1-3Gal?1-4GlcNAc?-Sp 1.1660047 Mayo_RI MAYO_ID Glafenine 0.9880039 Mayo_RI D01351 MAYO_ID Gln Asn Glu 6.346075 Mayo_RI MAYO_ID Gln Glu Lys 1.1110055 Mayo_RI MAYO_ID Glucocerebrosides 0.9710047 Mayo_RI MAYO_ID Glucosylceramide (d18:1/18:0) 1.0580056 Mayo_RI C01190 MAYO_ID Glu Met Trp 1.1690065 Mayo_RI MAYO_ID Gly Lys Phe 1.3820081 Mayo_RI MAYO_ID Guanidinosuccinic Acid 5.8470707 Mayo_RI C03139 MAYO_ID Guanine 2.7660432 Mayo_RI C00242 MAYO_ID Gymnemic acid I 5.4940667 Mayo_RI C08947 MAYO_ID gypsogenin 3-O-rhamnosylglucosiduronic acid 1.084004 Mayo_RI C08952 MAYO_ID Haplanthin 3.8930435 Mayo_RI MAYO_ID Harpagoside 1.1450061 Mayo_RI C09783 MAYO_ID Helilandin B 6.7870793 Mayo_RI MAYO_ID Hexazinone 1.6730117 Mayo_RI C10926 MAYO_ID His-Thr-OH 5.84307 Mayo_RI MAYO_ID Homoserine lactone 6.7930875 Mayo_RI C02926 MAYO_ID Hydroxytetrabenazine glucuronide 1.170006 Mayo_RI MAYO_ID (-)-Hygroline 4.913059 Mayo_RI C10152 MAYO_ID Hypoxanthine 2.6150239 Mayo_RI C00262 MAYO_ID ICI 164384 1.369008 Mayo_RI C14758 MAYO_ID Ingenol 3,20-dibenzoate 5.995072 Mayo_RI C09113 MAYO_ID Ins-1-P-Cer(t18:0/26:0) 3.0590303 Mayo_RI MAYO_ID Isoalangiside 5.0050645 Mayo_RI C11815 MAYO_ID Isobutyronitrile 4.8970585 Mayo_RI C02420 MAYO_ID Isoprene 5.8480706 Mayo_RI C16521 MAYO_ID Istamycin C 1.4490087 Mayo_RI C17995 MAYO_ID Istamycin C1 3.934044 Mayo_RI C17996 MAYO_ID IU1 1.0270056 Mayo_RI MAYO_ID Jadomycin B 5.7620697 Mayo_RI C12395 MAYO_ID JWH 018 4-hydroxyindole metabolite 3.6880405 Mayo_RI MAYO_ID Khellin 2.4070208 Mayo_RI C09010 MAYO_ID Kinetin Riboside 6.545079 Mayo_RI MAYO_ID Labriformidin 1.0920056 Mayo_RI C08870 MAYO_ID LacCer(d18:0/26:0) 1.1450026 Mayo_RI MAYO_ID Lankacidin C 5.770069 Mayo_RI C15758 MAYO_ID Leoidin Dimethyl Ether 6.556085 Mayo_RI MAYO_ID Leu Cys Phe 2.972029 Mayo_RI MAYO_ID Linoleoyl Ethanolamide 1.1190059 Mayo_RI MAYO_ID L-Isoleucine 5.77207 Mayo_RI C00407 MAYO_ID Lithocholic acid taurine conjugate 1.5390099 Mayo_RI C02592 MAYO_ID L-Leucine 5.8470707 Mayo_RI C00123 MAYO_ID Lucidine B 1.1240058 Mayo_RI C09869 MAYO_ID Luteolin 7,3'-digalacturonide 6.548078 Mayo_RI MAYO_ID Lys Cys Asn 2.6110234 Mayo_RI MAYO_ID Lys Ser Lys 2.7350254 Mayo_RI MAYO_ID Lys Tyr Ile 1.1090075 Mayo_RI MAYO_ID Lys Val Lys 1.2850072 Mayo_RI MAYO_ID Malyngamide J 4.9740596 Mayo_RI MAYO_ID Medermycin 5.876071 Mayo_RI C12437 MAYO_ID Met Arg 7.4330792 Mayo_RI MAYO_ID Methoprene (S) 1.003005 Mayo_RI C14308 MAYO_ID methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate 1.0280057 Mayo_RI MAYO_ID ?-Methyltryptamine (AMT) 2.8940277 Mayo_RI C20127 MAYO_ID Met-Trp-OH 6.8220787 Mayo_RI MAYO_ID MG(0:0/22:0/0:0) 1.0440055 Mayo_RI MAYO_ID MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy- 0.7490037 Mayo_RI MAYO_ID MID42333:24,24-difluoro-1?,25-dihydroxy-26,27-dimethylvitamin D3 / 24,24-difluoro-1?,25-dihydroxy-26 1.0880055 Mayo_RI MAYO_ID MID42395:26,27-diethyl-1?,25-dihydroxy-22-thiavitamin D3 / 26,27-diethyl-1?,25-dihydroxy-22-thiachol 1.0840065 Mayo_RI MAYO_ID MID42466:11?-(4-dimethylaminophenyl)-1?,25-dihydroxyvitamin D3 / 11?-(4-dimethylaminophenyl)-1?,25-d 1.1940064 Mayo_RI MAYO_ID Myricetin 3-glucuronide 2.8640275 Mayo_RI MAYO_ID N-(2-hydroxyethyl)henicosanamide 3.886045 Mayo_RI MAYO_ID N-(3-pyridyl)-Indomethacin amide 6.3440742 Mayo_RI MAYO_ID N4-Acetylsulfadoxine 3.4240367 Mayo_RI MAYO_ID N-acyl capnines 1.2030063 Mayo_RI MAYO_ID N-acyl capnines_2 1.2110068 Mayo_RI MAYO_ID Naloxone-3-glucuronide 1.0870054 Mayo_RI MAYO_ID Nap-Trp-OH 2.4700222 Mayo_RI MAYO_ID Neobanone 2.7640257 Mayo_RI MAYO_ID Neopinone 3.1480317 Mayo_RI C06172 MAYO_ID Netilmicin 4.2590494 Mayo_RI C07657 MAYO_ID Neu5Ac?2-6GalNAc?-Thr 2.870027 Mayo_RI MAYO_ID N-Formylmethionylphenylalanine 3.5560377 Mayo_RI MAYO_ID Niacinamide 1.6000106 Mayo_RI C00153 MAYO_ID Nitrothal-isopropyl 2.433021 Mayo_RI C18873 MAYO_ID Nizatidine 3.7880418 Mayo_RI C07270 MAYO_ID N-methylundec-10-enamide 1.1840063 Mayo_RI MAYO_ID N,N-Dimethyltryptamine (DMT) 2.8850272 Mayo_RI C08302 MAYO_ID n-Pentadecylamine 3.895043 Mayo_RI MAYO_ID NS 1619 5.5200663 Mayo_RI C13833 MAYO_ID Oleoyl-EA(d2) 1.0860056 Mayo_RI MAYO_ID Orizabin 4.3100495 Mayo_RI C09521 MAYO_ID Orlistat 1.000007 Mayo_RI MAYO_ID Ornaline 3.3930357 Mayo_RI C01683 MAYO_ID Ouabain 8.502076 Mayo_RI C01443 MAYO_ID Oxolucidine B 1.1870064 Mayo_RI C09891 MAYO_ID Oxotolrestat glucuronide 5.858073 Mayo_RI MAYO_ID Paraldehyde 2.1550171 Mayo_RI C07834 MAYO_ID Parillin 0.989 Mayo_RI C08906 MAYO_ID Patuletin 3-(6''-(E)-feruloylglucoside) 3.3810353 Mayo_RI MAYO_ID Patuletin 3-(6''-(E)-feruloylglucoside)_2 4.3020372 Mayo_RI MAYO_ID PE(14:0/22:2(13Z,16Z)) 2.34802 Mayo_RI C00350 MAYO_ID PE(17:1(9Z)/18:0) 1.7820128 Mayo_RI MAYO_ID PE(17:2(9Z,12Z)/20:0) 1.3100073 Mayo_RI MAYO_ID PE(17:2(9Z,12Z)/20:0)_2 1.4360087 Mayo_RI MAYO_ID Pencycuron 5.77107 Mayo_RI C11012 MAYO_ID Penicillin G 6.583076 Mayo_RI C05551 MAYO_ID Penicilloic G acid 5.91507 Mayo_RI C16672 MAYO_ID PE-NMe(18:0/18:0)[U] 1.8480134 Mayo_RI MAYO_ID PE(O-16:0/17:0) 1.6770116 Mayo_RI MAYO_ID PE(P-16:0/19:0) 1.652011 Mayo_RI MAYO_ID PE(P-18:1(11Z)/15:0) 1.5740103 Mayo_RI MAYO_ID Peucenin 1.4840093 Mayo_RI MAYO_ID PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 0.9950049 Mayo_RI MAYO_ID Phaseolotoxin 5.84307 Mayo_RI C08440 MAYO_ID Phe4Cl-His-OH 6.5470867 Mayo_RI MAYO_ID Phenylacetylglycine 3.167032 Mayo_RI C05598 MAYO_ID Phenylbutyrylglutamine 6.786084 Mayo_RI MAYO_ID Phenylpyruvic acid 5.8450704 Mayo_RI C00166 MAYO_ID Phosphatidyl glycerol 2.7710257 Mayo_RI C03274 MAYO_ID Phosphinothricin 7.432081 Mayo_RI C05042 MAYO_ID p-Hydroxypropoxyphene 8.559074 Mayo_RI MAYO_ID PI(19:1(9Z)/0:0) 4.976059 Mayo_RI MAYO_ID PI(20:4(5Z,8Z,11Z,14Z)/0:0) 0.97800475 Mayo_RI MAYO_ID Piperidine 5.77207 Mayo_RI C01746 MAYO_ID Pirimicarb 2.1540172 Mayo_RI C11079 MAYO_ID Pratensin A 5.7510715 Mayo_RI MAYO_ID Pratensin A_2 5.807072 Mayo_RI MAYO_ID Prorepensin 8.293082 Mayo_RI MAYO_ID Prothioconazole 6.547088 Mayo_RI C18888 MAYO_ID PS(12:0/14:0) 5.1410613 Mayo_RI MAYO_ID PS(15:1(9Z)/14:1(9Z)) 3.466037 Mayo_RI MAYO_ID PS(18:1(9Z)/16:1(9Z)) 5.0370607 Mayo_RI MAYO_ID PS(18:3(6Z,9Z,12Z)/19:1(9Z)) 1.0970054 Mayo_RI MAYO_ID PS(20:0/20:1(11Z)) 1.7250121 Mayo_RI MAYO_ID PS(20:1(11Z)/0:0) 6.3030744 Mayo_RI MAYO_ID PS(22:0/20:2(11Z,14Z)) 2.3420196 Mayo_RI MAYO_ID PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0) 5.936085 Mayo_RI MAYO_ID Pseudopelletierine 1.2190067 Mayo_RI C10865 MAYO_ID PS(O-16:0/12:0) 1.3420078 Mayo_RI MAYO_ID PS(O-16:0/12:0)_2 1.3620079 Mayo_RI MAYO_ID PS(O-16:0/13:0) 1.1620063 Mayo_RI MAYO_ID PS(O-16:0/20:1(11Z)) 1.9980154 Mayo_RI MAYO_ID PS(O-16:0/22:0) 2.069016 Mayo_RI MAYO_ID PS(O-18:0/12:0) 4.8990593 Mayo_RI MAYO_ID PS(P-16:0/22:1(11Z)) 1.5430098 Mayo_RI MAYO_ID PS(P-20:0/17:1(9Z)) 2.7420256 Mayo_RI MAYO_ID Pyrroline hydroxycarboxylic acid 6.795077 Mayo_RI C04281 MAYO_ID Pyrromycin 5.9960537 Mayo_RI MAYO_ID Quercetin 3-(6''-malonylglucoside)-7-glucoside 6.5800776 Mayo_RI MAYO_ID Queuine 7.0460796 Mayo_RI C01449 MAYO_ID Rescinnamine 5.770069 Mayo_RI C06540 MAYO_ID Rifamycin S 5.9940724 Mayo_RI C14540 MAYO_ID Sannamycin A 1.5060107 Mayo_RI C17710 MAYO_ID Sarcosine 7.0070825 Mayo_RI C00213 MAYO_ID Sativic acid 1.1370058 Mayo_RI MAYO_ID Septentriodine 1.0780053 Mayo_RI C08668 MAYO_ID Serotonin 3.3700352 Mayo_RI C00780 MAYO_ID sn-glycero-3-Phosphoethanolamine 3.169033 Mayo_RI C01233 MAYO_ID Spectinomycin adenylate 0.9700045 Mayo_RI C03580 MAYO_ID Spheroidene 1.261007 Mayo_RI C15900 MAYO_ID Sphingofungin D 1.4270089 Mayo_RI MAYO_ID Streptidine 8.240077 Mayo_RI C00837 MAYO_ID Streptomycin 5.7160697 Mayo_RI C00413 MAYO_ID Sulfamerazine 6.3750854 Mayo_RI MAYO_ID Symlandine 5.349067 Mayo_RI C10408 MAYO_ID THTC 5.8570704 Mayo_RI C11074 MAYO_ID Tributyl phosphate 1.0600051 Mayo_RI C14439 MAYO_ID Tricetin 3'-methyl ether 7,5'-diglucuronide 6.5570765 Mayo_RI MAYO_ID Trichotomine 4.35005 Mayo_RI C09247 MAYO_ID Trimethylamine 5.788064 Mayo_RI C00565 MAYO_ID Trp-Lys-OH 3.9680448 Mayo_RI MAYO_ID Tyr Asp His 5.9920716 Mayo_RI MAYO_ID Tyr Glu Glu 5.9970713 Mayo_RI MAYO_ID Tyrphostin B44 (-) 4.30705 Mayo_RI MAYO_ID Tyrphostin B44 (-)_2 5.8070703 Mayo_RI MAYO_ID Tyr Thr Lys 2.8100266 Mayo_RI MAYO_ID Tyr Val Phe 1.1110061 Mayo_RI MAYO_ID UDP-N-acetylmuraminate 6.563081 Mayo_RI C01050 MAYO_ID Uscharidin 1.1510063 Mayo_RI C08883 MAYO_ID V-PYRRO/NO 8.281087 Mayo_RI MAYO_ID Yamogenin 3-O-neohesperidoside 5.4690666 Mayo_RI C08919 MAYO_ID Tyrphostin B44 (-) null 3.389035 308.1195 3.389035 174.1119@8.292076 174.1119 8.292076 115.0638@6.345075 115.0638 6.345075 129.0794@8.531075 129.0794 8.531075 599.2754@9.610057 599.2754 9.610057 69.0591@6.345075 69.0591 6.345075 187.1323@8.574074 187.1323 8.574074 Penicillin G null 7.262079 334.0969 7.262079 C05551 83.0739@8.529076 83.0739 8.529076 C4 H6 54.0481 5.9940724 C4 H5 N O 83.0376 6.7940784 174.1115@8.292076 174.1115 8.292076 358.3083@1.0540055 358.3083 1.0540055 58.0543@5.1880636 58.0543 5.1880636 375.252@1.045005 375.252 1.045005 C26 H40 N10 O9 636.2977 0.9870046 89.9702@5.5100675 89.9702 5.5100675 83.0376@7.0280848 83.0376 7.0280848 90.0316@2.8280268 90.0316 2.8280268 662.4468@0.97900444 662.4468 0.97900444 414.2047@1.0950055:1 414.2047 1.0950055 90.0315@2.7480257 90.0315 2.7480257 225.9442@5.509067 225.9442 5.509067 147.053@7.0280848 147.053 7.0280848 131.0579@6.4700766 131.0579 6.4700766 129.0424@7.025088 129.0424 7.025088 194.1154@1.7730123 194.1154 1.7730123 C5 H8 68.0592 5.8480706 69.0589@6.345075 69.0589 6.345075 168.0512@6.7920775 168.0512 6.7920775 2-Amino-3-methyl-1-butanol 103.0999 5.7890697 C5 H6 N5 O2 168.0322 6.7920775 120.0436@7.334079 120.0436 7.334079 326.194@3.1980321 326.194 3.1980321 287.2822@3.934044 287.2822 3.934044 187.1317@8.708073 187.1317 8.708073 C14 H20 N O6 S 330.1005 4.30605 14-Deacetylnudicauline nullnullnull 1.0120047 668.3249 1.0120047 C08673 156.089@7.3890805 156.089 7.3890805 117.0788@5.9940724 117.0788 5.9940724 155.0692@8.516075 155.0692 8.516075 282.1679@2.661024 282.1679 2.661024 99.0318@6.8440776 99.0318 6.8440776 462.157@1.0870054 462.157 1.0870054 144.0422@2.746025 144.0422 2.746025 90.0316@2.7450254 90.0316 2.7450254 414.2045@1.0950055 414.2045 1.0950055 175.0577@5.769069 175.0577 5.769069 88.0529@1.6150109 88.0529 1.6150109 921.0026@7.3170795 921.0026 7.3170795 144.0421@2.7400258 144.0421 2.7400258 90.0318@2.634024 90.0318 2.634024 162.0526@2.7310252 162.0526 2.7310252 14-Deacetylnudicauline nullnullnull 1.0120047 :0 668.3249 1.0120047 C08673 287.282@3.9370434 287.282 3.9370434 337.3337@1.0790056 337.3337 1.0790056 90.0322@3.1700318 90.0322 3.1700318 724.6021@1.0470054 724.6021 1.0470054 120.0436@6.276075 120.0436 6.276075 84.0215@2.7430255 84.0215 2.7430255 131.0581@6.544076 131.0581 6.544076 330.2766@1.0640053 330.2766 1.0640053 85.0532@6.471086 85.0532 6.471086 C7 H15 N O5 193.0958 6.1950746 150.0889@1.6160108 150.0889 1.6160108 192.0827@1.6070107 192.0827 1.6070107 55.0432@6.265083 55.0432 6.265083 315.3134@3.874043 315.3134 3.874043 445.102@6.254074 445.102 6.254074 C21 H43 N8 O7 519.3252 4.5520535 5-Methylcytidine 257.1025 8.751073 292.1152@1.6080109 292.1152 1.6080109 921.0025@2.0180156 921.0025 2.0180156 84.0214@2.7510254 84.0214 2.7510254 159.0269@6.3470755 159.0269 6.3470755 549.6204@3.7380407 549.6204 3.7380407 157.9569@5.5100675 157.9569 5.5100675 707.5032@0.9690044 707.5032 0.9690044 179.0792@2.6250238 179.0792 2.6250238 386.184@1.1110055 386.184 1.1110055 539.2406@1.1470059 539.2406 1.1470059 340.1706@6.081072 340.1706 6.081072 C43 H23 N8 O2 683.195 0.9700045 2(N)-Methyl-norsalsolinol 179.0942 1.2620066 C23 H47 N8 O8 563.3514 4.780057 627.1867@0.9810047 627.1867 0.9810047 429.9053@5.5100675 429.9053 5.5100675 390.2762@0.9890047 390.2762 0.9890047 90.0376@3.1680317 90.0376 3.1680317 58.0545@5.919434 58.0545 5.919434 361.9182@5.5100675 361.9182 5.5100675 C26 H40 N10 O9 nullnullnull 0.9870046 636.2979 0.9870046 713.3814@1.0120047 713.3814 1.0120047 370.2057@8.343078 370.2057 8.343078 696.5711@1.0640053 696.5711 1.0640053 549.6203@2.6030233 549.6203 2.6030233 117.1153@5.0060587 117.1153 5.0060587 497.8922@5.5100675 497.8922 5.5100675 2-Hydroxyiminodibenzyl glucuronide 409.1122 7.9730797 144.0422@2.6160238 144.0422 2.6160238 85.053@6.552078 85.053 6.552078 384.1964@6.1660743 384.1964 6.1660743 75.0327@6.560076 75.0327 6.560076 Penicillin G null 7.262079 :0 334.0986 7.262079 C05551 129.0897@8.310083 129.0897 8.310083 415.1282@6.332075 415.1282 6.332075 89.0481@6.4170756 89.0481 6.4170756 240.0385@8.449075 240.0385 8.449075 88.0526@1.7720124 88.0526 1.7720124 685.1953@0.9700045 685.1953 0.9700045 120.0436@5.7270694 120.0436 5.7270694 536.1418@0.9870046 536.1418 0.9870046 315.3132@3.874043:1 315.3132 3.874043 127.024@6.413075 127.024 6.413075 701.2058@0.97800475 701.2058 0.97800475 156.0892@7.1090794 156.0892 7.1090794 559.3196@4.202049:1 559.3196 4.202049 586.1417@6.2500744 586.1417 6.2500744 197.0899@2.6110234 197.0899 2.6110234 603.3462@4.5370536:1 603.3462 4.5370536 Penicilloic G acid null 5.8170695 352.1084 5.8170695 C16672 126.0315@2.7480257 126.0315 2.7480257 296.1454@5.983072 296.1454 5.983072 565.8792@5.5100675 565.8792 5.5100675 137.0451@6.529076 137.0451 6.529076 C5 H14 N O5 168.0871 8.525074 113.0837@1.4760092 113.0837 1.4760092 414.2047@1.0950055:2 414.2047 1.0950055 86.0375@2.7440252 86.0375 2.7440252 155.0692@8.5970745 155.0692 8.5970745 187.0603@5.6350684 187.0603 5.6350684 > limit 759.2104 0.97000355 592.1489@0.9710047 592.1489 0.9710047 C27 H41 N18 O4 681.3546 0.9800046 146.0685@6.7890787 146.0685 6.7890787 647.3725@4.795057 647.3725 4.795057 67.0431@6.4700875 67.0431 6.4700875 > limit nullnullnull 0.9700045 757.2135 0.9700045 120.0436@5.9540715 120.0436 5.9540715 5,6,5-Trihydroxy-3,7,2,4-tetramethoxyflavone 390.0945 2.7710257 148.0523@5.6320677 148.0523 5.6320677 403.0534@6.4120765 403.0534 6.4120765 239.9597@5.5100675 239.9597 5.5100675 2(N)-Methyl-norsalsolinol null 1.2630072 179.0943 1.2630072 102.0466@5.634069 102.0466 5.634069 162.0528@2.6050234 162.0528 2.6050234 130.0745@6.6280766 130.0745 6.6280766 126.0317@2.7400258 126.0317 2.7400258 633.8672@5.5100675 633.8672 5.5100675 775.2244@0.9710047 775.2244 0.9710047 701.8534@5.509067 701.8534 5.509067 84.0215@2.7330256 84.0215 2.7330256 144.0422@2.6130238 144.0422 2.6130238 171.0328@5.8600707 171.0328 5.8600707 203.0552@5.8440704 203.0552 5.8440704 921.0026@6.5620756 921.0026 6.5620756 C4 H9 O6 153.0402 6.540076 326.1941@3.2000325 326.1941 3.2000325 208.1462@1.0850055 208.1462 1.0850055 129.043@5.882071 129.043 5.882071 459.2618@1.0990056 459.2618 1.0990056 629.1853@0.9830053 629.1853 0.9830053 C30 H62 O16 678.4031 5.3040643 314.0959@1.6080109 314.0959 1.6080109 C4 H9 N S 103.0459 5.858071 293.9314@5.5100675 293.9314 5.5100675 C32 H65 N O17 735.425 5.180063 420.309@1.0460051 420.309 1.0460051 668.5397@1.0700053 668.5397 1.0700053 C4 H7 N3 O4 161.0425 5.996072 445.2522@6.2460747 445.2522 6.2460747 727.1823@6.2520776 727.1823 6.2520776 138.0405@6.8470874 138.0405 6.8470874 252.12@5.899071 252.12 5.899071 703.2032@0.9790041 703.2032 0.9790041 123.017@6.955066 123.017 6.955066 515.2938@3.8200421 515.2938 3.8200421 Orizabin null 3.3970358 366.1723 3.3970358 C09521 372.2895@1.0770053 372.2895 1.0770053 191.084@1.6080109 191.084 1.6080109 C7 H15 N O3 161.105 7.471079 921.0027@7.3170795 921.0027 7.3170795 105.0427@6.4120765 105.0427 6.4120765 431.2328@1.0950055 431.2328 1.0950055 313.0235@6.5540833 313.0235 6.5540833 5-Aminopentanoic acid nullnullnull 6.6340785 117.0793 6.6340785 C00431 132.0784@1.7720124 132.0784 1.7720124 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) 779.4509 5.3510633 C00350 174.1118@8.508076 174.1118 8.508076 163.0224@6.253075 163.0224 6.253075 12-tridecynoic acid 210.1615 1.1760064 386.3387@1.049005 386.3387 1.049005 > limit null 4.30605 990.3021 4.30605 Streptidine null 8.391076 262.1387 8.391076 C00837 304.0623@6.2560797 304.0623 6.2560797 358.3086@1.0540055 358.3086 1.0540055 287.2824@3.9180434 287.2824 3.9180434 144.0424@2.6210237 144.0424 2.6210237 777.2214@0.9710054 777.2214 0.9710054 C27 H53 N4 O7 545.4025 1.1910073 594.1482@0.9710047 594.1482 0.9710047 (3S,7R)-iso-jasmonic acid 210.1243 1.1760064 222.0563@0.99200517 222.0563 0.99200517 179.0673@8.341076 179.0673 8.341076 162.0527@2.601024 162.0527 2.601024 390.2793@1.0820056 390.2793 1.0820056 769.841@5.5070667 769.841 5.5070667 Penicillin G null 3.6880405 334.0979 3.6880405 C05551 118.0418@5.8470707 118.0418 5.8470707 407.2989@1.0800059 407.2989 1.0800059 921.0026@6.4930754 921.0026 6.4930754 191.1521@4.465053 191.1521 4.465053 163.022@6.265074 163.022 6.265074 300.0668@6.3340755 300.0668 6.3340755 454.2413@3.4220357 454.2413 3.4220357 96.0213@2.7450254 96.0213 2.7450254 443.9209@5.513069 443.9209 5.513069 126.0315@2.7280254 126.0315 2.7280254 677.4704@1.8490133 677.4704 1.8490133 539.3228@6.436075 539.3228 6.436075 C7 H11 N O2 S 173.0508 3.3910353 5-Aminopentanoic acid nullnullnull 6.553076 117.0786 6.553076 C00431 8-C-Methylvelloquercetin 3-methyl ether 396.122 5.7960696 315.3132@3.874043:2 315.3132 3.874043 633.4445@1.6580111 633.4445 1.6580111 375.3351@1.0540055 375.3351 1.0540055 555.1677@0.98800385 555.1677 0.98800385 C24 H24 N21 O3 S 686.2068 5.917071 574.1546@6.335076 574.1546 6.335076 549.6205@3.4420364 549.6205 3.4420364 97.0139 6.5570765 68.0271@2.7430255 68.0271 2.7430255 67.0431@6.5460925 67.0431 6.5460925 196.0933@8.321076 196.0933 8.321076 239.1726@1.7720124 239.1726 1.7720124 85.0893@1.6090087 85.0893 1.6090087 723.6047@1.0480052 723.6047 1.0480052 6-Methoxyquinoline 159.0684 1.3380078 120.0436@5.80907 120.0436 5.80907 152.0565@6.6330795 152.0565 6.6330795 208.094@5.882071 208.094 5.882071 511.9086@5.511067 511.9086 5.511067 60.0226@2.7500257 60.0226 2.7500257 89.0844@5.278089 89.0844 5.278089 851.239@0.96700436 851.239 0.96700436 472.3103@0.9950049 472.3103 0.9950049 129.1515@4.220049 129.1515 4.220049 579.8956@5.5100675 579.8956 5.5100675 210.1615@1.0850055 210.1615 1.0850055 98.0369@2.7360256 98.0369 2.7360256 86.0374@2.7360256 86.0374 2.7360256 266.2604@1.0540055 266.2604 1.0540055 Elloramycin A null 3.3900359 660.202 3.3900359 C12381 Penicilloic G acid null 5.8170695 :1 352.1085 5.8170695 C16672 152.0654@1.9350193 152.0654 1.9350193 PE(16:1(9Z)/P-18:1(9Z)) 721.4963 2.0710163 C00350 746.5838@1.1190057 746.5838 1.1190057 C13 H14 N7 O6 S 396.0727 6.0020747 308.1989@1.0120047 308.1989 1.0120047 718.5529@1.1180056 718.5529 1.1180056 756.3412@0.9870046 756.3412 0.9870046 C18 H42 N12 O6 522.3334 8.280077 158.105@6.2210736 158.105 6.2210736 375.9347@5.509067 375.9347 5.509067 837.8284@5.5070667 837.8284 5.5070667 Patuletin 3-(6-(E)-feruloylglucoside) 670.1558 4.3020372 68.0272@2.7500257 68.0272 2.7500257 605.3619@6.7140784 605.3619 6.7140784 222.1121@1.3010076 222.1121 1.3010076 179.0792@2.730025 179.0792 2.730025 868.2227@6.255078 868.2227 6.255078 8-Chloro-5,7,4-trihydroxy-3-C-methylflavanone 320.042 1.473009 73.0898@4.824059 73.0898 4.824059 Pencycuron nullnullnull 5.8440704 328.1338 5.8440704 C11012 330.2764@1.0640053 330.2764 1.0640053 Firocoxib nullnullnull 6.7830787 336.1007 6.7830787 C18363 C40 H65 N4 O6 697.4915 0.9710047 214.0623@1.6070107 214.0623 1.6070107 782.4887@0.9680046 782.4887 0.9680046 291.1901@8.294077 291.1901 8.294077 315.3134@3.854043 315.3134 3.854043 340.2969@1.0540055 340.2969 1.0540055 647.8851@5.5150666 647.8851 5.5150666 174.1118@8.501077 174.1118 8.501077 583.3492@6.664078 583.3492 6.664078 515.2941@3.6960402 515.2941 3.6960402 364.2094@1.3340075 364.2094 1.3340075 673.4548@1.0030048 673.4548 1.0030048 426.2965@1.1800061 426.2965 1.1800061 C27 H37 N18 O4 677.0017 0.9860046 312.2657@0.9960053 312.2657 0.9960053 561.3354@6.5210752 561.3354 6.5210752 923.2604@0.9620046 923.2604 0.9620046 C28 H33 N22 677.3239 0.9860046 589.418@1.5150094 589.418 1.5150094 C7 H11 N O2 S null 4.30605 173.0508 4.30605 489.2759@6.3280754 489.2759 6.3280754 507.215@1.0900054 507.215 1.0900054 96.0213@2.7360256 96.0213 2.7360256 117.0789@6.5460763 117.0789 6.5460763 C22 H4 O26 S 715.872 5.517066 282.1675@2.8280268 282.1675 2.8280268 382.2718@1.1270059 382.2718 1.1270059 515.2939@3.8200421 515.2939 3.8200421 Lankacidin C nullnullnull 5.8440704 481.2092 5.8440704 C15758 335.3164@1.1290058 335.3164 1.1290058 60.0044@5.8580656 60.0044 5.8580656 3-Buten-1-amine null 1.6110154 71.0742 1.6110154 C12244 > limit null 4.306037 1000.2579 4.306037 C27 H41 N18 O4 nullnullnull 1.0870054 681.3554 1.0870054 86.0373@2.7310252 86.0373 2.7310252 83.0379@5.882071 83.0379 5.882071 C15 H30 O9 354.1888 1.8900138 462.1234@0.99500453 462.1234 0.99500453 357.36@3.8340423 357.36 3.8340423 925.2577@0.9620044 925.2577 0.9620044 294.1485@1.7750127 294.1485 1.7750127 172.1205@5.9730725:1 172.1205 5.9730725 > limit null 3.392035 977.2683 3.392035 1193.8058@0.94800234 1193.8058 0.94800234 C7 H6 90.0471 3.1690319 > limit nullnullnull 0.9710047 831.2326 0.9710047 559.32@4.108047 559.32 4.108047 471.2677@3.4240367 471.2677 3.4240367 605.8595@6.7310786 605.8595 6.7310786 204.0518@2.7650263 204.0518 2.7650263 351.3117@1.1100059 351.3117 1.1100059 428.226@6.247082 428.226 6.247082 521.5884@2.6110234 521.5884 2.6110234 126.0316@2.6680243 126.0316 2.6680243 454.2415@3.2550337 454.2415 3.2550337 139.0606@6.788079 139.0606 6.788079 533.3022@6.414077 533.3022 6.414077 C13 H26 O8 310.1634 1.6330107 401.1126@6.3720775 401.1126 6.3720775 243.1794@1.0620053 243.1794 1.0620053 C27 H53 N4 O7 nullnullnull 1.2790071 545.3917 1.2790071 129.1515@3.9950452 129.1515 3.9950452 86.0375@2.7270257 86.0375 2.7270257 Nitrothal-isopropyl null 2.4280212 295.1078 2.4280212 C18873 521.5889@3.7440412 521.5889 3.7440412 150.0889@1.7730123 150.0889 1.7730123 Quercetin 3-(6-malonylglucoside)-7-glucoside 712.1587 6.5800776 3?-Hydroxy-4,4-Bisnor-8,11,13-Podocarpatriene 216.154 1.2010064 942.9839@6.5590763:1 942.9839 6.5590763 100.0461@1.609012 100.0461 1.609012 60.0227@2.7500257 60.0227 2.7500257 583.8508@6.664078 583.8508 6.664078 170.1055@6.55208 170.1055 6.55208 > limit nullnullnull 1.0860056 799.4955 1.0860056 3-(7-Methylthio)heptylmalic acid 300.1023 5.9940724 C17231 633.4443@1.6570113 633.4443 1.6570113 627.3751@6.896078 627.3751 6.896078 354.2757@1.0760071 354.2757 1.0760071 907.2485@0.9680046 907.2485 0.9680046 749.3989@0.9770045 749.3989 0.9770045 905.8186@5.5100675 905.8186 5.5100675 C7 H4 N2 O4 180.0183 1.1840063 C27 H51 N O7 501.3659 1.1950065 707.2071@6.345075 707.2071 6.345075 741.6299@1.0530051 741.6299 1.0530051 414.0778@5.861073 414.0778 5.861073 366.1884@2.4180207 366.1884 2.4180207 589.4182@1.5140096 589.4182 1.5140096 129.1515@2.7990265 129.1515 2.7990265 5-Aminopentanoic acid nullnullnull 6.553076 :2 117.0787 6.553076 C00431 C17 H22 N2 O5 S 366.1251 1.7160116 345.0165@5.643069 345.0165 5.643069 344.2586@1.0890057 344.2586 1.0890057 494.2321@6.331079 494.2321 6.331079 Chlorophyll a nullnullnull 6.135042 929.5401 6.135042 C05306 C7 H6 null 1.2610055 90.0472 1.2610055 384.1346@6.083073 384.1346 6.083073 577.3264@6.500077 577.3264 6.500077 677.4703@1.8490133 677.4703 1.8490133 > limit nullnullnull 5.5160685 783.8604 5.5160685 174.1155@4.368053 174.1155 4.368053 C23 H34 N5 O 396.2798 1.120006 C29 H18 N15 O6 672.1569 4.3070583 C31 H20 N12 O7 672.1563 3.3850353 157.0855@6.5540776 157.0855 6.5540776 215.138@8.511077 215.138 8.511077 Ala Trp Trp 483.1812 2.4060206 958.9582@5.6950693 958.9582 5.6950693 853.5748@3.1460316 853.5748 3.1460316 311.0321@5.749069 311.0321 5.749069 958.9591@6.116073 958.9591 6.116073 129.0424@7.0230784 129.0424 7.0230784 243.2556@3.9010434 243.2556 3.9010434 68.0273@2.7360256 68.0273 2.7360256 Ala-Phe4Cl-OH 378.0614 6.569077 983.2442@0.9630064 983.2442 0.9630064 238.2291@1.0640053 238.2291 1.0640053 C22 H39 N11 457.3393 1.1760064 > limit null 3.392035 :3 1022.2381 3.392035 545.3922@1.4040084 545.3922 1.4040084 96.0935@1.0650054 96.0935 1.0650054 446.0998@5.83307 446.0998 5.83307 410.0375@6.5550847 410.0375 6.5550847 385.1389@2.8810275 385.1389 2.8810275 218.1877@1.0370055 218.1877 1.0370055 459.262@1.0990056 459.262 1.0990056 191.1519@4.6850553 191.1519 4.6850553 471.2678@3.4230359 471.2678 3.4230359 Streptomycin nullnullnull 5.422065 581.2657 5.422065 C00413 88.0526@2.6600244 88.0526 2.6600244 526.2441@8.525074 526.2441 8.525074 172.1205@5.9730725:2 172.1205 5.9730725 693.4136@7.224078 693.4136 7.224078 Asn Met Lys 413.1709 2.8190267 539.8246@6.4380765 539.8246 6.4380765 695.5734@1.0630056 695.5734 1.0630056 353.3269@1.1030058 353.3269 1.1030058 Tyrphostin B44 (-) null 5.8070703 308.1188 5.8070703 769.6577@1.2100066 769.6577 1.2100066 315.3132@3.854043 315.3132 3.854043 174.1156@4.1370473 174.1156 4.1370473 148.0162@0.9950049 148.0162 0.9950049 130.9543@5.776034 130.9543 5.776034 178.0855@1.2100066 178.0855 1.2100066 C27 H41 N18 O4 nullnullnull 0.9840046 681.355 0.9840046 115.0631@1.6150082 115.0631 1.6150082 432.3427@1.1690065 432.3427 1.1690065 8-Hydroxydihydroergotamine 599.2756 5.4280663 188.131@4.2860518 188.131 4.2860518 841.4864@5.9380746 841.4864 5.9380746 291.1905@8.294077 291.1905 8.294077 342.2884@5.354065 342.2884 5.354065 285.2666@2.3440201 285.2666 2.3440201 687.5655@0.9650044 687.5655 0.9650044 365.3636@1.0780056 365.3636 1.0780056 398.2387@1.0530051 398.2387 1.0530051 711.2024@6.3390746 711.2024 6.3390746 385.1386@2.5600233 385.1386 2.5600233 C7 H6 null 1.131006 90.0471 1.131006 > limit null 3.3930357 1002.2586 3.3930357 299.1793@2.152017 299.1793 2.152017 nullnullnull 6.5310764 561.8376 6.5310764 114.0317@2.512017 114.0317 2.512017 152.074@1.9350237 152.074 1.9350237 227.2606@3.8670425 227.2606 3.8670425 C5 H14 N O5 nullnullnull 8.525074 168.0872 8.525074 958.9584@5.6930676 958.9584 5.6930676 137.0524@6.529076 137.0524 6.529076 > limit nullnullnull 5.510072 851.8484 5.510072 C19 Sphingosine-1-phosphate 415.2411 2.1950178 C23 H53 N4 S2 449.3695 1.1010054 487.3491@1.1960063 487.3491 1.1960063 534.2473@1.0990056 534.2473 1.0990056 285.2665@2.6830246 285.2665 2.6830246 72.0583@1.1930051 72.0583 1.1930051 129.1516@4.2260485 129.1516 4.2260485 336.1022@6.772079 336.1022 6.772079 282.1786@2.8130267 282.1786 2.8130267 715.4265@7.582079 715.4265 7.582079 82.0781@4.614056 82.0781 4.614056 549.1627@5.796078 549.1627 5.796078 344.2918@1.0620053 344.2918 1.0620053 370.2057@8.327076 370.2057 8.327076 510.1597@1.0120047 510.1597 1.0120047 340.1734@3.4390364 340.1734 3.4390364 > limit null 4.30505 1002.2649 4.30505 174.1122@6.4200816 174.1122 6.4200816 > limit nullnullnull 1.1030058 848.342 1.1030058 715.9229@7.325079 715.9229 7.325079 413.074@6.3780756 413.074 6.3780756 549.1558@5.8520703 549.1558 5.8520703 766.4749@1.1110055 766.4749 1.1110055 219.1105@2.4030216 219.1105 2.4030216 > limit nullnullnull 1.1030058 :5 822.3703 1.1030058 581.2647@8.637073 581.2647 8.637073 257.2712@3.9050434 257.2712 3.9050434 933.63@0.9630049 933.63 0.9630049 C10 H11 N O3 193.08 3.167032 C21 H40 N7 O7 502.2987 4.5540533 328.1799@5.1420636 328.1799 5.1420636 280.1312@1.0940055 280.1312 1.0940055 C22 H38 N14 O3 546.3249 4.780057 85.0893@1.0650057 85.0893 1.0650057 340.1885@1.143006 340.1885 1.143006 603.3477@3.8870435 603.3477 3.8870435 (24R)-1?,24-dihydroxy-22-oxavitamin D3 / (24R)-1?,24-dihydroxy-22-oxacholecalciferol 418.3078 0.9920049 339.2055@1.7740126 339.2055 1.7740126 312.2655@1.0640053 312.2655 1.0640053 8-Hydroxydihydroergotamine null 5.735069 599.2764 5.735069 C23 H28 N17 O7 S 686.207 6.133073 C14 H22 N7 O2 320.1836 1.2510068 306.0191@2.8450272 306.0191 2.8450272 541.3283@7.7250805 541.3283 7.7250805 3Z,6Z,8E-Dodecatrien-1-ol 180.1507 1.1840063 368.0889@5.9990716 368.0889 5.9990716 C18 H10 N O15 S 511.9778 7.522063 641.593@1.0420051 641.593 1.0420051 C17 H32 N7 O5 414.2467 3.9320436 973.8054@5.5090723 973.8054 5.5090723 309.2187@1.0860056 309.2187 1.0860056 192.1357@1.2850072 192.1357 1.2850072 C20 H14 N2 O3 330.1011 3.3880355 958.9584@6.627372 958.9584 6.627372 C23 H16 N3 O2 366.1242 2.887028 380.2899@1.136006 380.2899 1.136006 525.33@3.4560366 525.33 3.4560366 132.0784@1.6160108 132.0784 1.6160108 382.1085@2.776026 382.1085 2.776026 644.4559@4.7710567 644.4559 4.7710567 C19 H18 N5 O18 604.0649 6.5520887 752.4714@1.1070056 752.4714 1.1070056 C27 H31 N3 O7 S 541.1873 3.2840335 162.1254@1.1630063 162.1254 1.1630063 958.9587@7.1922646 958.9587 7.1922646 14-Deacetylnudicauline nullnullnull 1.0120047 :6 668.3247 1.0120047 C08673 672.4163@1.0200051 672.4163 1.0200051 60.0228@2.7280254 60.0228 2.7280254 418.2327@1.1400057 418.2327 1.1400057 603.3462@4.5370536:2 603.3462 4.5370536 296.0829@5.901071 296.0829 5.901071 99.1046@5.0080643 99.1046 5.0080643 756.3428@0.9870046 756.3428 0.9870046 C14 H37 N14 O6 497.3033 7.4320693 311.3547@3.8330424 311.3547 3.8330424 982.248@0.9620018 982.248 0.9620018 Fortimicin A nullnullnull 3.5130372 427.2419 3.5130372 C17708 1071.2943@0.9600059 1071.2943 0.9600059 749.3989@1.0860056 749.3989 1.0860056 322.135@3.1240315 322.135 3.1240315 135.1047@2.6280234 135.1047 2.6280234 88.0529@3.1910353 88.0529 3.1910353 246.1264@2.152017 246.1264 2.152017 C7 H12 O10 S 288.0164 1.2890079 454.2408@3.4240367 454.2408 3.4240367 652.3305@4.798056 652.3305 4.798056 905.2501@0.99600476 905.2501 0.99600476 186.0501@5.883071 186.0501 5.883071 Ala-Phe4Cl-OH null 6.569077 378.0599 6.569077 680.4864@4.827058 680.4864 4.827058 608.3043@4.5370536 608.3043 4.5370536 > limit nullnullnull 1.0860056 :7 842.4456 1.0860056 283.3234@3.879043 283.3234 3.879043 301.0633@2.4790218 301.0633 2.4790218 666.4697@4.8730583 666.4697 4.8730583 Ornaline null 4.30205 262.1149 4.30205 C01683 250.1761@1.2460068 250.1761 1.2460068 396.0723@5.8670855 396.0723 5.8670855 471.2676@3.6740403 471.2676 3.6740403 627.8765@6.903078 627.8765 6.903078 447.3519@1.0530043 447.3519 1.0530043 96.0894@1.0670053 96.0894 1.0670053 412.2503@1.1760064 412.2503 1.1760064 C21 H43 N O10 469.2882 1.6070107 Arg Arg Gln 458.2726 4.262049 612.2605@1.0440053 612.2605 1.0440053 709.4113@5.360065 709.4113 5.360065 199.1923@1.1210045 199.1923 1.1210045 715.9287@7.330079 715.9287 7.330079 313.2971@2.6520245 313.2971 2.6520245 Serotonin null 4.3040495 176.0959 4.3040495 C00780 196.1416@1.1900076 196.1416 1.1900076 C8 H11 N5 O 193.095 6.1950746 390.2762@1.9880152 390.2762 1.9880152 749.3985@0.97600454 749.3985 0.97600454 null 7.619038 526.6521 7.619038 757.2148@0.9700045 757.2148 0.9700045 634.3647@7.716079 634.3647 7.716079 799.4175@1.0120047 799.4175 1.0120047 203.0345@5.6250625 203.0345 5.6250625 769.6592@1.0410051 769.6592 1.0410051 > limit nullnullnull 3.4400363 897.6016 3.4400363 nullnullnull 5.834049 527.1734 5.834049 340.1097@5.982072 340.1097 5.982072 C10 H22 O4 206.151 1.1940064 359.1992@5.1860614 359.1992 5.1860614 430.1966@1.0770053 430.1966 1.0770053 703.4746@0.97900444 703.4746 0.97900444 652.4326@0.9730045 652.4326 0.9730045 742.6299@1.1280057 742.6299 1.1280057 C26 H45 N8 O2 501.366 1.1970065 218.1871@1.0890057 218.1871 1.0890057 545.299@1.0950055 545.299 1.0950055 515.2937@3.9280443 515.2937 3.9280443 249.1696@1.1770065 249.1696 1.1770065 271.2872@3.841043 271.2872 3.841043 101.1205@4.74104 101.1205 4.74104 788.3669@1.0300051 788.3669 1.0300051 172.1204@5.9050717 172.1204 5.9050717 > limit null 3.3900359 990.3004 3.3900359 622.4442@4.644055 622.4442 4.644055 315.3133@3.854043 315.3133 3.854043 311.3549@2.7600253 311.3549 2.7600253 391.7408@5.6010675 391.7408 5.6010675 278.1518@1.0040046 278.1518 1.0040046 287.2817@4.186047 287.2817 4.186047 C17 H33 N11 O4 455.2724 1.7080117 419.3229@0.9960001 419.3229 0.9960001 331.3227@3.6560392 331.3227 3.6560392 C21 H27 N9 O17 677.1583 4.3060517 272.2458@1.1760066 272.2458 1.1760066 370.3178@5.2550626 370.3178 5.2550626 331.3102@4.130047 331.3102 4.130047 979.2685@1.0210036 979.2685 1.0210036 192.0879@1.6080109 192.0879 1.6080109 Fortimicin A nullnullnull 3.1920323 427.2421 3.1920323 C17708 C15 H30 N10 O11 526.2096 1.2170055 220.112@1.4840094 220.112 1.4840094 383.2136@3.0050297 383.2136 3.0050297 187.0632@5.5270667 187.0632 5.5270667 435.3342@1.8960137:1 435.3342 1.8960137 119.0483@6.254074 119.0483 6.254074 559.3212@3.4470363 559.3212 3.4470363 > limit nullnullnull 1.0900054 898.3423 1.0900054 360.9912@5.63107 360.9912 5.63107 > limit nullnullnull 7.521079 759.4534 7.521079 C23 H47 N O11 513.3149 1.881014 696.3549@5.0060587 696.3549 5.0060587 726.3732@1.0120047 726.3732 1.0120047 515.2947@3.0300298 515.2947 3.0300298 548.4071@4.1270466 548.4071 4.1270466 C8 H14 N7 208.131 1.4770093 707.504@0.9690044 707.504 0.9690044 491.0735@6.346075 491.0735 6.346075 278.1464@1.6850117 278.1464 1.6850117 96.0834@1.0660051 96.0834 1.0660051 471.2686@3.8610432 471.2686 3.8610432 C7 H6 null 1.2610072 90.0471 1.2610072 647.456@0.97200334 647.456 0.97200334 647.3735@4.2500496 647.3735 4.2500496 251.1022@2.9900331 251.1022 2.9900331 271.1062@1.2320069 271.1062 1.2320069 305.2477@1.7310117 305.2477 1.7310117 981.263@0.9660001 981.263 0.9660001 139.061@6.5310764 139.061 6.5310764 614.4468@4.4900517 614.4468 4.4900517 Avocadyne acetate 326.25 1.0120047 284.234@1.0040046 284.234 1.0040046 13-Acetyl-9-Dihydrobaccatin III 652.2413 5.8530793 457.4122@2.4100208 457.4122 2.4100208 Patuletin 3-(6-(E)-feruloylglucoside) null 3.3810353 670.1571 3.3810353 251.1366@8.618073 251.1366 8.618073 459.2681@2.5230224 459.2681 2.5230224 804.4117@5.592068 804.4117 5.592068 1104.5074@1.0370052 1104.5074 1.0370052 553.5423@2.530504 553.5423 2.530504 470.3239@1.1960067 470.3239 1.1960067 208.1462@1.0880055 208.1462 1.0880055 471.2679@3.2570333 471.2679 3.2570333 521.2287@1.0510055 521.2287 1.0510055 348.1568@1.4840094 348.1568 1.4840094 Rescinnamine nullnullnull 5.843085 634.2844 5.843085 C06540 174.1151@4.1170464 174.1151 4.1170464 264.1382@2.1530175 264.1382 2.1530175 958.9585@5.9440737 958.9585 5.9440737 196.1456@1.1930066 196.1456 1.1930066 67.0427@6.46505 67.0427 6.46505 942.9839@6.5590763:2 942.9839 6.5590763 844.2515@6.346057 844.2515 6.346057 784.5256@1.1440059 784.5256 1.1440059 C4 H9 O5 137.0451 6.5600896 5(S),6(R)-7-trihydroxymethyl Heptanoate 192.1004 1.5240097 322.1642@1.9090141 322.1642 1.9090141 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.754069 396.1196 5.754069 111.0293@6.419078 111.0293 6.419078 243.1845@1.1990064 243.1845 1.1990064 255.2917@3.8030422 255.2917 3.8030422 C11 H22 O S 202.1391 1.2100074 C26 H55 N O15 621.3522 6.5860767 435.3347@0.9940047 435.3347 0.9940047 498.2685@3.8210435 498.2685 3.8210435 (±)1,2-Didecanoyl-glycerol (10:0) 400.3185 1.0680056 Streptomycin null 5.8140736 581.2644 5.8140736 C00413 C25 H53 N4 O3 457.4124 2.1690173 371.0648@6.4190526 371.0648 6.4190526 451.3137@1.1870068 451.3137 1.1870068 671.4008@7.1180787 671.4008 7.1180787 387.0599@6.4220757 387.0599 6.4220757 769.6589@1.2040068 769.6589 1.2040068 503.2954@2.958029 503.2954 2.958029 665.377@6.671084 665.377 6.671084 303.2903@3.6940398 303.2903 3.6940398 250.1238@1.6250108 250.1238 1.6250108 8-Hydroxydihydroergotamine null 6.5540776 599.2758 6.5540776 577.6523@3.7270405 577.6523 3.7270405 827.5079@5.750069 827.5079 5.750069 150.0895@2.1630177 150.0895 2.1630177 Penicillin G null 2.7280254 334.0985 2.7280254 C05551 706.5897@1.049005 706.5897 1.049005 C9 H12 N9 O 262.1258 1.1770003 276.1601@1.1820062 276.1601 1.1820062 525.5109@2.5610251 525.5109 2.5610251 403.0557@6.4120765 403.0557 6.4120765 355.0703@6.4180813 355.0703 6.4180813 C27 H37 N18 O4 nullnullnull 0.9870046 677.3248 0.9870046 606.1353@6.346075 606.1353 6.346075 326.2442@1.0860056 326.2442 1.0860056 737.941@7.4150786 737.941 7.4150786 802.4832@1.0950066 802.4832 1.0950066 262.1197@1.1780044 262.1197 1.1780044 413.1703@2.8140264 413.1703 2.8140264 559.3196@4.202049:2 559.3196 4.202049 134.0732@1.0910047 134.0732 1.0910047 380.2883@6.560079 380.2883 6.560079 779.5706@1.143006 779.5706 1.143006 C31 H40 O18 700.2235 2.7440252 688.4836@4.95606 688.4836 4.95606 949.6274@0.9660034 949.6274 0.9660034 636.4826@1.0700053 636.4826 1.0700053 564.2752@4.1910486 564.2752 4.1910486 681.3554@1.1220058 681.3554 1.1220058 791.6176@0.9700045 791.6176 0.9700045 515.2938@3.9290438 515.2938 3.9290438 499.2975@2.0160158 499.2975 2.0160158 Chivosazole F null 4.5610538 691.3986 4.5610538 C15733 287.2825@3.9370434 287.2825 3.9370434 134.0936@1.217007 134.0936 1.217007 296.2044@1.0620061 296.2044 1.0620061 449.3695@1.170006 449.3695 1.170006 613.5622@0.99600476 613.5622 0.99600476 C14 H21 Cl N2 252.1399 1.0270061 790.5528@5.2840633 790.5528 5.2840633 322.1626@2.0700161 322.1626 2.0700161 474.2873@1.044004 474.2873 1.044004 296.1892@1.063004 296.1892 1.063004 785.4017@1.0120047 785.4017 1.0120047 862.2365@6.78608 862.2365 6.78608 4,12-dihydroxy-hexadecanoic acid 288.2307 1.1480072 276.1908@1.1100059 276.1908 1.1100059 > limit nullnullnull 0.9770045 751.3978 0.9770045 > limit nullnullnull 1.0870054 1098.4521 1.0870054 191.1308@1.1090058 191.1308 1.1090058 797.463@5.80907 797.463 5.80907 479.1998@1.0870057 479.1998 1.0870057 Streptomycin null 5.813076 581.2643 5.813076 C00413 56.0633@1.0480052 56.0633 1.0480052 9E,12Z,15Z-octadecatrienoic acid 278.2218 1.0050048 129.1517@2.7600253 129.1517 2.7600253 297.3385@3.7280407 297.3385 3.7280407 479.3086@1.0460057 479.3086 1.0460057 54.0463@1.0580053 54.0463 1.0580053 559.3204@4.110047 559.3204 4.110047 470.3423@1.1970067 470.3423 1.1970067 308.2176@1.2760072 308.2176 1.2760072 559.3208@3.4470363 559.3208 3.4470363 C36 H15 N16 O4 735.1477 6.570077 697.4904@0.9710048 697.4904 0.9710048 2-Hydroxyxanthone 212.045 1.3940091 371.2506@3.2010334 371.2506 3.2010334 823.4761@5.451066 823.4761 5.451066 C40 H50 N2 O4 622.3758 0.9810054 451.2958@1.1880064 451.2958 1.1880064 C24 H2 N O23 671.9028 7.1180787 C19 H33 N18 O7 625.2769 1.152006 190.0776@5.9960766 190.0776 5.9960766 606.5582@1.0440053 606.5582 1.0440053 369.287@1.0810052 369.287 1.0810052 578.4172@4.4850526 578.4172 4.4850526 756.3405@0.9910046 756.3405 0.9910046 706.1424@6.7990775 706.1424 6.7990775 106.0416@5.6350803 106.0416 5.6350803 262.1448@1.2220067 262.1448 1.2220067 145.0537@1.7970148 145.0537 1.7970148 302.2433@1.0760053 302.2433 1.0760053 530.2677@1.0930055 530.2677 1.0930055 396.1938@1.054006 396.1938 1.054006 571.2667@1.2160076 571.2667 1.2160076 > limit nullnullnull 1.0530051 1016.5854 1.0530051 280.2384@0.997005 280.2384 0.997005 195.1447@1.6160111 195.1447 1.6160111 657.5334@1.0760059 657.5334 1.0760059 C15 H18 N12 365.241 1.262007 397.0809@6.4010754 397.0809 6.4010754 284.1266@1.2290068 284.1266 1.2290068 847.4796@1.0860056 847.4796 1.0860056 767.3935@0.9890047 767.3935 0.9890047 8-Hydroxydihydroergotamine null 5.8120613 599.2758 5.8120613 413.0753@6.41406 413.0753 6.41406 283.3228@3.9040449 283.3228 3.9040449 794.4937@1.0630052 794.4937 1.0630052 56.0631@1.0580053 56.0631 1.0580053 578.5255@0.98500496 578.5255 0.98500496 885.514@6.050083 885.514 6.050083 106.0632@1.5108172 106.0632 1.5108172 364.2697@5.354065 364.2697 5.354065 436.3588@1.1900065 436.3588 1.1900065 315.2021@3.8420455 315.2021 3.8420455 243.2558@3.8970435 243.2558 3.8970435 759.2117@0.9700045 759.2117 0.9700045 526.2447@8.525074 526.2447 8.525074 314.0957@1.6080109 314.0957 1.6080109 C16 H36 N3 O6 366.2591 1.2760074 250.1753@1.2460068 250.1753 1.2460068 958.9584@6.5688543 958.9584 6.5688543 C36 H41 N5 O2 575.3262 0.99600476 293.1518@1.774014 293.1518 1.774014 613.5631@1.0440053 613.5631 1.0440053 780.4963@1.0950055 780.4963 1.0950055 774.6148@1.0370053 774.6148 1.0370053 271.2865@3.841043 271.2865 3.841043 C22 H13 N5 O8 475.0768 6.5620847 472.2624@1.0950055 472.2624 1.0950055 464.0904@5.6380568 464.0904 5.6380568 502.2866@7.25908 502.2866 7.25908 647.3724@5.3220687 647.3724 5.3220687 C10 H22 N3 O7 296.1462 2.7840261 486.3261@0.9950042 486.3261 0.9950042 11-methyl-octadecanoic acid 298.2856 0.9880038 463.3503@1.1860069 463.3503 1.1860069 559.3209@3.4550364 559.3209 3.4550364 531.2792@1.0960057 531.2792 1.0960057 383.2153@2.216019 383.2153 2.216019 284.271@1.0540055 284.271 1.0540055 > limit nullnullnull 3.6940398 941.627 3.6940398 311.3542@2.7360256 311.3542 2.7360256 225.1716@1.1940067 225.1716 1.1940067 10-Hydroxydesipramine 282.1768 1.0770053 468.3058@1.1870074 468.3058 1.1870074 372.3204@1.0520058 372.3204 1.0520058 600.4305@4.5400534 600.4305 4.5400534 480.0655@5.6290708 480.0655 5.6290708 678.5598@1.0620053 678.5598 1.0620053 C23 H16 N3 O2 null 3.1690319 366.1251 3.1690319 303.2784@3.9030435 303.2784 3.9030435 756.4957@1.1430067 756.4957 1.1430067 331.3225@3.6560392 331.3225 3.6560392 654.3079@1.486007 654.3079 1.486007 C29 H22 N18 O4 686.2071 6.133073 646.5508@1.025002 646.5508 1.025002 326.261@1.0100049 326.261 1.0100049 308.2181@1.2760074 308.2181 1.2760074 457.4127@2.6730244 457.4127 2.6730244 296.1822@1.9320143 296.1822 1.9320143 381.0859@6.405078 381.0859 6.405078 699.5784@1.0690051 699.5784 1.0690051 C15 H18 N4 O2 286.1422 1.0360042 867.5051@5.64507 867.5051 5.64507 515.2934@4.195048 515.2934 4.195048 100.0479@1.6090118 100.0479 1.6090118 606.5573@0.99700487 606.5573 0.99700487 404.3085@1.1840063 404.3085 1.1840063 603.3468@5.1540623 603.3468 5.1540623 741.4093@1.014005 741.4093 1.014005 DG(17:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2] nullnullnull 0.9710047 646.45 0.9710047 515.2946@3.0310297 515.2946 3.0310297 783.3862@1.0130051 783.3862 1.0130051 765.1654@6.345086 765.1654 6.345086 942.9829@6.556077 942.9829 6.556077 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine 557.339 2.221018 427.2409@2.8090265 427.2409 2.8090265 226.1564@1.2000059 226.1564 1.2000059 517.2791@1.1110045 517.2791 1.1110045 624.2059@2.8660274 624.2059 2.8660274 295.1764@4.974048 295.1764 4.974048 > limit null 5.634069 888.4349 5.634069 315.3131@4.1250467 315.3131 4.1250467 800.5183@0.96700525 800.5183 0.96700525 751.537@1.1430062 751.537 1.1430062 471.2692@3.2540333 471.2692 3.2540333 435.3342@1.8960137:2 435.3342 1.8960137 457.4132@2.162017 457.4132 2.162017 451.325@1.1880064 451.325 1.1880064 451.3468@1.1870064 451.3468 1.1870064 753.3849@0.9890047 753.3849 0.9890047 C8 H20 N6 O2 232.1683 1.1200025 311.3545@3.8440428 311.3545 3.8440428 547.3854@5.380064 547.3854 5.380064 667.1486@3.173032 667.1486 3.173032 423.354@1.1920106 423.354 1.1920106 738.4439@1.1100059 738.4439 1.1100059 583.1646@5.6370554 583.1646 5.6370554 > limit nullnullnull 0.9850022 1074.7031 0.9850022 1030.2769@6.7850647 1030.2769 6.7850647 C20 H45 N14 481.3961 1.2010069 393.3409@1.1510074 393.3409 1.1510074 234.1435@1.136006 234.1435 1.136006 368.3274@1.0480067 368.3274 1.0480067 645.3928@3.1320312 645.3928 3.1320312 204.0782@1.0080048 204.0782 1.0080048 769.6589@1.1240062 769.6589 1.1240062 606.3818@0.97900474 606.3818 0.97900474 C18 H17 N15 O8 571.1326 5.5330663 457.4126@2.6600244 457.4126 2.6600244 429.3808@2.1970177 429.3808 2.1970177 (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid 268.2026 1.1140062 C24 H54 N4 O8 526.3955 4.057046 414.3304@1.1680053 414.3304 1.1680053 769.6598@1.1240062 769.6598 1.1240062 630.1213@6.3471026 630.1213 6.3471026 463.3509@1.1860063 463.3509 1.1860063 315.2028@3.7330425 315.2028 3.7330425 2-Methylene-5-(2,5-dioxotetrahydrofuran-3-yl)-6-oxo--10,10-dimethylbicyclo[7: 2: 0]undecane 304.1711 1.0190036 456.2783@1.0030026 456.2783 1.0030026 503.2584@1.107004 503.2584 1.107004 C24 H43 N11 O2 517.357 1.2401276 C-8 Ceramide-1-phosphate 527.3294 1.7710128 791.6183@0.9700045 791.6183 0.9700045 961.663@0.95400304 961.663 0.95400304 479.3063@1.120006 479.3063 1.120006 567.2716@1.1460032 567.2716 1.1460032 581.5743@2.541033 581.5743 2.541033 479.2452@1.0870054 479.2452 1.0870054 578.5264@0.98700523 578.5264 0.98700523 (10E)-19-fluorovitamin D3 / (10E)-19-fluorocholecalciferol 402.3321 1.1090063 C20 H27 N3 O22 661.1066 5.5310745 284.1255@1.1440067 284.1255 1.1440067 686.2023@6.1340733 686.2023 6.1340733 479.3096@1.0450054 479.3096 1.0450054 C20 H41 N4 O16 593.2521 1.0880027 256.2404@1.0670058 256.2404 1.0670058 501.2499@1.1110092 501.2499 1.1110092 492.1225@6.4080553 492.1225 6.4080553 380.2897@6.563081 380.2897 6.563081 692.5536@1.0210052 692.5536 1.0210052 782.4803@1.1100045 782.4803 1.1100045 650.5275@1.0700066 650.5275 1.0700066 938.5852@0.9620039 938.5852 0.9620039 977.6562@0.95500374 977.6562 0.95500374 545.3933@1.2710055 545.3933 1.2710055 581.2656@9.638056 581.2656 9.638056 155.0693@8.213077 155.0693 8.213077 120.0436@1.6200106 120.0436 1.6200106 202.0452@4.375051 202.0452 4.375051 166.0838@2.2630143 166.0838 2.2630143 382.1087@3.4440362 382.1087 3.4440362 188.0795@7.038079 188.0795 7.038079 56.0273@6.2340736 56.0273 6.2340736 202.0452@3.4400363 202.0452 3.4400363 174.1115@8.621074 174.1115 8.621074 119.0591@6.2400746 119.0591 6.2400746 382.1086@4.375053 382.1086 4.375053 291.0949@7.5440826 291.0949 7.5440826 109.064@8.213068 109.064 8.213068 109.0638@8.488076 109.0638 8.488076 309.11@7.58908 309.11 7.58908 59.0386@6.4060755 59.0386 6.4060755 Guanine nullnullnull 3.7800417 151.0486 3.7800417 C00242 74.0372@2.2630188 74.0372 2.2630188 120.0436@6.720078 120.0436 6.720078 146.1055@8.522076 146.1055 8.522076 101.0485@6.2400746 101.0485 6.2400746 144.0423@3.1690319 144.0423 3.1690319 197.0899@3.1750321 197.0899 3.1750321 712.3057@9.852052 712.3057 9.852052 175.0845@9.688056 175.0845 9.688056 84.0216@3.1720319 84.0216 3.1720319 424.1911@9.676055 424.1911 9.676055 170.0684@7.1210847 170.0684 7.1210847 115.0631@6.552078 115.0631 6.552078 684.2744@10.121044 684.2744 10.121044 73.017@7.4770823 73.017 7.4770823 279.1305@7.4480796 279.1305 7.4480796 109.0013@7.1190615 109.0013 7.1190615 175.0857@6.230074 175.0857 6.230074 287.2819@2.9730291 287.2819 2.9730291 129.0423@7.3170795 129.0423 7.3170795 192.0809@1.9690152 192.0809 1.9690152 56.0264@2.286019 56.0264 2.286019 162.0527@3.1820316 162.0527 3.1820316 162.0528@2.7360256 162.0528 2.7360256 476.263@8.513074 476.263 8.513074 115.0633@6.5540776 115.0633 6.5540776 144.0421@3.5790396 144.0421 3.5790396 129.0425@7.3120785 129.0425 7.3120785 123.0168@7.116059 123.0168 7.116059 197.0897@3.5720382 197.0897 3.5720382 59.0482@8.266079 59.0482 8.266079 C6 H15 N O6 197.0899 3.0010295 921.0026@1.6090106 921.0026 1.6090106 174.0645@7.452079 174.0645 7.452079 291.1171@1.9120141 291.1171 1.9120141 84.0215@3.5730302 84.0215 3.5730302 83.0375@7.307081 83.0375 7.307081 55.0432@7.0260806 55.0432 7.0260806 133.0374@7.490081 133.0374 7.490081 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.79707 396.1211 5.79707 595.2796@9.753056 595.2796 9.753056 921.0028@5.3940654 921.0028 5.3940654 361.2435@8.712072 361.2435 8.712072 101.0846@8.522055 101.0846 8.522055 390.0944@3.2390325 390.0944 3.2390325 110.0537@8.459079 110.0537 8.459079 315.3135@2.958029 315.3135 2.958029 109.0013@7.354061 109.0013 7.354061 308.1179@6.0160728 308.1179 6.0160728 86.0374@2.7890265 86.0374 2.7890265 406.1804@9.690055 406.1804 9.690055 148.0193@7.2910786 148.0193 7.2910786 126.0316@3.173032 126.0316 3.173032 55.0434@6.792082 55.0434 6.792082 83.0376@7.451081 83.0376 7.451081 293.1467@7.444079 293.1467 7.444079 173.1163@8.495088 173.1163 8.495088 162.0526@3.5560377 162.0526 3.5560377 308.1578@8.817072 308.1578 8.817072 69.0585@8.484075 69.0585 8.484075 382.1083@2.7600253 382.1083 2.7600253 87.0322@7.4820843 87.0322 7.4820843 330.1578@8.513074 330.1578 8.513074 84.0215@2.5780227 84.0215 2.5780227 55.0432@8.505056 55.0432 8.505056 293.1463@7.4360805 293.1463 7.4360805 240.0237@8.489075 240.0237 8.489075 385.1386@3.2810333 385.1386 3.2810333 230.1264@7.540079 230.1264 7.540079 123.0169@7.348055 123.0169 7.348055 337.1716@1.9010141 337.1716 1.9010141 280.1061@7.435079 280.1061 7.435079 230.1263@7.540079 230.1263 7.540079 833.231@0.9690044 833.231 0.9690044 72.0218@2.7710257 72.0218 2.7710257 Isobutyronitrile nullnullnull 6.5520825 69.0586 6.5520825 C02420 390.0934@3.4410365 390.0934 3.4410365 C27 H51 N8 O2 519.4124 1.1420059 72.0213@2.5460227 72.0213 2.5460227 293.1454@7.025079 293.1454 7.025079 110.0577@8.464078 110.0577 8.464078 316.0777@7.025079 316.0777 7.025079 C23 H45 N11 475.3857 1.0950055 92.0476@2.265019 92.0476 2.265019 396.0707@6.002072 396.0707 6.002072 390.095@4.3670506 390.095 4.3670506 216.1214@7.3480678 216.1214 7.3480678 101.0478@7.268746 101.0478 7.268746 1342.7965@7.3522787 1342.7965 7.3522787 191.0841@1.962015 191.0841 1.962015 543.2379@9.5270605 543.2379 9.5270605 161.069@4.0850463 161.069 4.0850463 233.09@7.409079 233.09 7.409079 277.1157@7.363081 277.1157 7.363081 266.1378@1.4490087 266.1378 1.4490087 86.0371@3.173032 86.0371 3.173032 243.0463@5.760081 243.0463 5.760081 115.0632@6.552078 115.0632 6.552078 262.1388@9.612057 262.1388 9.612057 261.121@7.355079 261.121 7.355079 1356.7805@7.865074 1356.7805 7.865074 1254.7384@7.161098 1254.7384 7.161098 578.1499@6.3240747 578.1499 6.3240747 87.0323@6.4060044 87.0323 6.4060044 147.0469@7.2850857 147.0469 7.2850857 201.9894@7.3260803 201.9894 7.3260803 5,6,5-Trihydroxy-3,7,2,4-tetramethoxyflavone null 2.7650263 390.0946 2.7650263 380.2894@1.2250067 380.2894 1.2250067 160.9627@7.324084 160.9627 7.324084 1313.3251@6.2530017 1313.3251 6.2530017 385.1375@3.5720382 385.1375 3.5720382 302.0782@2.8000262 302.0782 2.8000262 613.2909@9.726054 613.2909 9.726054 94.0461@8.495075 94.0461 8.495075 343.1264@7.4450817 343.1264 7.4450817 69.0587@7.3890853 69.0587 7.3890853 73.0167@7.287006 73.0167 7.287006 172.0845@7.440082 172.0845 7.440082 429.0678@6.4540777 429.0678 6.4540777 Methoprene (S) nullnullnull 1.0040048 310.2487 1.0040048 C14308 1166.6986@6.949064 1166.6986 6.949064 371.2193@1.8970138 371.2193 1.8970138 129.0426@7.3120785 129.0426 7.3120785 197.0799@7.2700815 197.0799 7.2700815 338.2477@1.0850055 338.2477 1.0850055 Arg Gln Glu 431.2143 8.757072 1595.4053@6.251001 1595.4053 6.251001 68.0271@3.2620337 68.0271 3.2620337 707.5032@1.1120056 707.5032 1.1120056 163.1205@5.9120793 163.1205 5.9120793 313.0997@1.8570136 313.0997 1.8570136 C3 H7 N4 O3 147.0524 7.300082 118.0628@2.2580185 118.0628 2.2580185 292.091@7.5430794 292.091 7.5430794 565.2699@9.542059 565.2699 9.542059 C29 H57 N11 O3 607.4647 1.1960063 204.0516@3.0250301 204.0516 3.0250301 C23 H43 N8 430.3767 1.0620055 96.0215@3.1900327 96.0215 3.1900327 583.3493@6.6790776 583.3493 6.6790776 713.3791@1.1180056 713.3791 1.1180056 266.1175@2.2580185 266.1175 2.2580185 1474.8792@7.683119 1474.8792 7.683119 null 3.8580432 130.9543 3.8580432 704.4768@0.9800046 704.4768 0.9800046 72.0214@2.7510254 72.0214 2.7510254 94.0527@8.221076 94.0527 8.221076 216.1094@7.846079 216.1094 7.846079 1518.9058@7.7680683 1518.9058 7.7680683 110.9992@7.1100793 110.9992 7.1100793 445.8826@5.593051 445.8826 5.593051 285.2662@3.0180297 285.2662 3.0180297 293.1421@6.762078 293.1421 6.762078 279.1292@7.416079 279.1292 7.416079 113.0481@6.479202 113.0481 6.479202 228.1583@8.7900505 228.1583 8.7900505 188.1517@9.544061 188.1517 9.544061 624.271@9.561059 624.271 9.561059 75.0327@6.845008 75.0327 6.845008 1400.8054@7.951069 1400.8054 7.951069 90.032@2.6670244 90.032 2.6670244 433.102@6.4710755 433.102 6.4710755 117.1152@3.0910308 117.1152 3.0910308 251.1@7.3600793 251.1 7.3600793 210.0514@7.02208 210.0514 7.02208 114.0315@2.7600274 114.0315 2.7600274 66.0476@8.508073 66.0476 8.508073 377.8946@5.605058 377.8946 5.605058 549.1957@5.767072 549.1957 5.767072 411.1111@7.9710784 411.1111 7.9710784 159.0352@6.0140753 159.0352 6.0140753 395.119@3.1640322 395.119 3.1640322 252.9738@7.363081 252.9738 7.363081 473.2802@6.135073 473.2802 6.135073 154.0352@6.669077 154.0352 6.669077 C24 H39 N5 O3 445.3059 1.2070068 306.0187@3.1310315 306.0187 3.1310315 582.1452@6.316079 582.1452 6.316079 105.0791@5.7520766 105.0791 5.7520766 644.3488@8.515075 644.3488 8.515075 82.0535@3.7680466 82.0535 3.7680466 209.1092@1.9700149 209.1092 1.9700149 C31 H61 N11 O4 651.4918 1.2310067 909.2248@0.96400464 909.2248 0.96400464 551.2537@9.530061 551.2537 9.530061 413.1169@1.9210144 413.1169 1.9210144 990.5935@6.2510767 990.5935 6.2510767 175.0634@3.6910403 175.0634 3.6910403 94.0532@8.213077 94.0532 8.213077 346.09@5.855071 346.09 5.855071 89.0482@6.626077 89.0482 6.626077 687.1806@0.9730045 687.1806 0.9730045 126.0902@8.353083 126.0902 8.353083 142.0172@7.1370826 142.0172 7.1370826 100.0396@1.6080109 100.0396 1.6080109 414.1262@1.8650138 414.1262 1.8650138 420.3093@1.0520035 420.3093 1.0520035 311.1052@7.46108 311.1052 7.46108 958.9596@8.071078 958.9596 8.071078 748.1812@6.0150723 748.1812 6.0150723 311.3548@4.0980463 311.3548 4.0980463 581.263@6.5050755 581.263 6.5050755 113.0928@8.278077 113.0928 8.278077 229.0438@7.01108 229.0438 7.01108 298.0453@7.2340794 298.0453 7.2340794 C31 H61 N11 O4 nullnullnull 1.4260087 651.4908 1.4260087 222.9818@7.1290817 222.9818 7.1290817 85.0871@6.553076 85.0871 6.553076 525.2281@9.5150585 525.2281 9.5150585 C29 H57 N11 O3 nullnullnull 1.2020066 607.4643 1.2020066 960.5411@7.1830096 960.5411 7.1830096 459.1178@6.4810796 459.1178 6.4810796 608.2759@9.246065 608.2759 9.246065 229.2403@3.9960525 229.2403 3.9960525 428.1599@6.1650724 428.1599 6.1650724 337.0765@7.4470816 337.0765 7.4470816 677.4702@1.6410108 677.4702 1.6410108 152.0941@8.714073 152.0941 8.714073 1474.9656@4.9970303 1474.9656 4.9970303 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.8010707 396.1198 5.8010707 302.0451@6.465082 302.0451 6.465082 445.115@6.8230767 445.115 6.8230767 787.3601@5.77907 787.3601 5.77907 613.1636@0.97300386 613.1636 0.97300386 437.2051@1.894014 437.2051 1.894014 98.0369@3.2160327 98.0369 3.2160327 617.1882@5.760075 617.1882 5.760075 nullnullnull 1.1500024 493.396 1.1500024 C26 H57 N4 O7 537.4225 1.1880064 390.2761@1.6050119 390.2761 1.6050119 150.0281@7.1310854 150.0281 7.1310854 275.1367@7.446079 275.1367 7.446079 751.395@0.97800475 751.395 0.97800475 202.0459@6.563066 202.0459 6.563066 248.0829@7.6700826 248.0829 7.6700826 65.0125@6.9540534 65.0125 6.9540534 361.243@8.565074 361.243 8.565074 389.9429@1.6040114 389.9429 1.6040114 1518.9952@5.08803 1518.9952 5.08803 1877.4844@6.2590013 1877.4844 6.2590013 164.0434@7.1320896 164.0434 7.1320896 324.114@4.0260453 324.114 4.0260453 1018.4709@8.519011 1018.4709 8.519011 215.028@7.0170803 215.028 7.0170803 CerP(d18:1/20:0) nullnullnull 1.3850082 695.5172 1.3850082 334.0979@6.848079 334.0979 6.848079 C21 H36 N10 428.3131 1.0870054 297.1241@2.6730244 297.1241 2.6730244 > limit nullnullnull 3.4400363 :8 758.2072 3.4400363 74.0373@1.6090114 74.0373 1.6090114 639.3048@9.549058 639.3048 9.549058 537.2225@9.808051 537.2225 9.808051 325.1546@2.8290265 325.1546 2.8290265 427.0909@6.371078 427.0909 6.371078 141.0394@6.5450807 141.0394 6.5450807 671.401@7.3780813 671.401 7.3780813 C5 H14 N3 O5 196.0933 8.969069 174.0723@1.6030107 174.0723 1.6030107 C22 H54 N19 O7 696.445 8.279078 679.3588@6.7070775 679.3588 6.7070775 C9 H14 N7 O 236.1265 1.8240138 80.0268@2.777026 80.0268 2.777026 311.3548@2.9420285 311.3548 2.9420285 C38 H79 N 549.6203 3.3280346 2018.5247@6.2540026 2018.5247 6.2540026 806.4205@8.505054 806.4205 8.505054 1342.8896@4.733027 1342.8896 4.733027 1430.9423@4.921029 1430.9423 4.921029 391.2511@1.0290052 391.2511 1.0290052 100.0337@1.9460144 100.0337 1.9460144 399.0601@6.53808 399.0601 6.53808 258.0895@1.8240132 258.0895 1.8240132 304.1001@5.8820734 304.1001 5.8820734 470.1755@3.9600444 470.1755 3.9600444 270.058@2.2570188 270.058 2.2570188 264.1093@7.37408 264.1093 7.37408 PE(P-16:0/19:0) nullnullnull 1.5800104 739.5424 1.5800104 727.6832@6.2550745 727.6832 6.2550745 129.1516@2.8260264 129.1516 2.8260264 188.1306@4.088048 188.1306 4.088048 355.1477@7.026079 355.1477 7.026079 417.069@6.4020777 417.069 6.4020777 187.084@7.6490917 187.084 7.6490917 C21 H43 N14 491.3795 1.153006 1073.2932@0.96100026 1073.2932 0.96100026 1512.3239@6.2510047 1512.3239 6.2510047 C7 H15 N O4 177.0986 1.275007 C5 H8 N2 O 112.0631 7.3360786 302.0481@5.8910756 302.0481 5.8910756 1122.673@6.846088 1122.673 6.846088 453.1021@8.405076 453.1021 8.405076 436.2499@8.367076 436.2499 8.367076 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.8230705 396.1196 5.8230705 485.2445@6.135073 485.2445 6.135073 117.1152@5.7220707 117.1152 5.7220707 668.1908@6.8510766 668.1908 6.8510766 990.5969@6.478105 990.5969 6.478105 1386.914@4.7310276 1386.914 4.7310276 279.1309@7.4580846 279.1309 7.4580846 715.199@6.3290744 715.199 6.3290744 586.2452@3.285034 586.2452 3.285034 275.1364@7.019083 275.1364 7.019083 C23 H27 N O14 541.1438 3.7940414 441.145@1.9210144 441.145 1.9210144 460.2854@8.510075 460.2854 8.510075 685.1941@0.9710047 685.1941 0.9710047 557.1124@6.0000725 557.1124 6.0000725 784.1287@6.4130774 784.1287 6.4130774 837.1974@0.96800476 837.1974 0.96800476 569.2646@9.53106 569.2646 9.53106 461.0741@6.245074 461.0741 6.245074 343.1264@7.4490805 343.1264 7.4490805 113.0481@6.5608916 113.0481 6.5608916 C27 H49 N8 O3 533.3923 1.1780062 552.2412@6.416076 552.2412 6.416076 565.27@8.85307 565.27 8.85307 509.1904@10.077044 509.1904 10.077044 Pratensin A null 5.7510715 464.1119 5.7510715 341.112@1.9400146 341.112 1.9400146 1335.7288@5.516004 1335.7288 5.516004 257.1017@4.0520463 257.1017 4.0520463 625.2786@9.687055 625.2786 9.687055 150.0288@6.960055 150.0288 6.960055 170.107@8.717073 170.107 8.717073 112.0998@7.435081 112.0998 7.435081 148.0217@1.0040046 148.0217 1.0040046 557.2541@9.532058 557.2541 9.532058 518.1509@3.4290361 518.1509 3.4290361 654.3144@1.2020066 654.3144 1.2020066 C34 H63 N O4 S 581.4477 1.1980063 520.1143@0.97900444 520.1143 0.97900444 215.027@7.016079 215.027 7.016079 Asn His Ala 340.1492 3.986045 306.0795@6.4800754 306.0795 6.4800754 PE-NMe(18:0/18:0)[U] nullnullnull 1.8330132 783.5697 1.8330132 1607.6761@5.5100036 1607.6761 5.5100036 390.1784@8.502074 390.1784 8.502074 1653.3678@6.254005 1653.3678 6.254005 297.1242@3.0990305 297.1242 3.0990305 1563.0184@5.172031 1563.0184 5.172031 302.0787@2.7970262 302.0787 2.7970262 164.0437@6.960046 164.0437 6.960046 357.0506@6.5630608 357.0506 6.5630608 1417.7345@5.517054 1417.7345 5.517054 284.1095@6.853082 284.1095 6.853082 327.1305@7.439081 327.1305 7.439081 305.1471@6.22005 305.1471 6.22005 C13 H18 O 190.1345 1.0840027 1298.8608@4.476064 1298.8608 4.476064 634.4716@1.1050045 634.4716 1.1050045 181.9552@7.1350827 181.9552 7.1350827 C27 H53 N11 O3 579.4331 1.1950065 C29 H53 N8 O4 577.4179 1.1950065 364.0973@5.8990736 364.0973 5.8990736 558.2379@8.762072 558.2379 8.762072 517.3071@6.4350758 517.3071 6.4350758 1607.0457@5.2470317 1607.0457 5.2470317 334.1344@6.2260737 334.1344 6.2260737 C24:1 Sulfatide 911.6145 1.9740148 C26 H47 N8 O2 503.3808 1.0120047 180.1002@1.7080117 180.1002 1.7080117 1H-5alpha-Cholest-2-eno[3,2-b]indole 481.3613 1.1950065 C15445 654.3273@0.9870046 654.3273 0.9870046 68.0516@8.502076 68.0516 8.502076 1485.7231@5.517051 1485.7231 5.517051 535.158@0.9730048 535.158 0.9730048 323.1041@5.770071 323.1041 5.770071 513.1505@1.9230142 513.1505 1.9230142 560.1419@6.368079 560.1419 6.368079 278.139@1.6900117 278.139 1.6900117 354.0623@0.9890047 354.0623 0.9890047 719.1932@6.322078 719.1932 6.322078 806.9924@3.2470405 806.9924 3.2470405 828.4628@6.9580503 828.4628 6.9580503 1295.5042@5.9980516 1295.5042 5.9980516 112.055@8.508063 112.055 8.508063 668.1962@7.3280797 668.1962 7.3280797 443.0854@6.5220776 443.0854 6.5220776 1031.247@6.2460055 1031.247 6.2460055 222.9822@6.958092 222.9822 6.958092 229.0435@7.01108 229.0435 7.01108 357.36@2.9260283 357.36 2.9260283 418.0697@1.8490133 418.0697 1.8490133 1349.7474@5.519049 1349.7474 5.519049 389.9503@5.5180664 389.9503 5.5180664 868.7231@6.248075 868.7231 6.248075 352.1092@7.4810796 352.1092 7.4810796 413.1709@3.2620337 413.1709 3.2620337 826.2698@3.3780346 826.2698 3.3780346 390.2763@7.3280797 390.2763 7.3280797 527.243@9.5150585 527.243 9.5150585 1386.915@4.7310276 1386.915 4.7310276 C20 H51 N13 O3 521.423 1.1370058 1794.4023@6.256006 1794.4023 6.256006 635.3353@6.6370764 635.3353 6.6370764 106.0639@1.2466925 106.0639 1.2466925 100.0177@2.4810212 100.0177 2.4810212 958.9589@6.9250035 958.9589 6.9250035 65.0126@7.116067 65.0126 7.116067 582.111@6.463077 582.111 6.463077 115.0626@8.473 115.0626 8.473 464.1201@0.996006 464.1201 0.996006 763.1774@0.9720044 763.1774 0.9720044 446.0977@0.9940047 446.0977 0.9940047 237.001@7.1210794 237.001 7.1210794 469.153@3.6880405 469.153 3.6880405 275.1016@3.567038 275.1016 3.567038 301.0663@2.8920274 301.0663 2.8920274 457.9387@5.514069 457.9387 5.514069 95.9809@7.1310816 95.9809 7.1310816 671.9005@7.365081 671.9005 7.365081 685.1726@5.7640743 685.1726 5.7640743 C29 H63 N3 O5 S 565.4469 1.1860063 556.0906@6.4480762 556.0906 6.4480762 1553.7106@5.517049 1553.7106 5.517049 532.0971@5.757072 532.0971 5.757072 412.2571@6.554082 412.2571 6.554082 CerP(d18:1/20:0) nullnullnull 1.4660089 695.5167 1.4660089 1096.8153@4.059008 1096.8153 4.059008 1254.838@4.488024 1254.838 4.488024 373.292@1.0770053 373.292 1.0770053 599.1381@5.7520685 599.1381 5.7520685 C22 H41 N11 459.3543 1.0010047 105.0426@6.5540776 105.0426 6.5540776 504.1434@6.894078 504.1434 6.894078 > limit nullnullnull 2.6950247 915.6464 2.6950247 919.8358@5.5170474 919.8358 5.5170474 521.5894@3.7040417 521.5894 3.7040417 95.9811@6.961037 95.9811 6.961037 544.0923@6.3810773 544.0923 6.3810773 N,N-Dimethyltryptamine (DMT) nullnullnull 2.8990278 188.1309 2.8990278 C08302 203.1154@7.233079 203.1154 7.233079 872.4909@7.052055 872.4909 7.052055 435.3337@3.2810333 435.3337 3.2810333 309.3025@1.0940055 309.3025 1.0940055 1371.2848@6.249008 1371.2848 6.249008 174.1115@7.006708 174.1115 7.006708 91.0179@3.4400363 91.0179 3.4400363 1342.8899@4.7350273 1342.8899 4.7350273 311.1056@7.435079 311.1056 7.435079 334.0986@7.030079 334.0986 7.030079 811.4331@6.9530797 811.4331 6.9530797 767.4083@6.871079 767.4083 6.871079 518.1313@0.9870048 518.1313 0.9870048 PE(17:2(9Z,12Z)/20:0) nullnullnull 1.881014 757.5535 1.881014 304.2113@8.57406 304.2113 8.57406 C21 H26 N O2 324.2004 1.0210049 119.0594@6.4200807 119.0594 6.4200807 Apigenin 7-(4-E-p-coumarylglucoside) 578.1442 3.4400363 154.1025@1.2110054 154.1025 1.2110054 C21 H21 N14 O7 581.1692 5.8510776 358.1217@1.8250129 358.1217 1.8250129 738.3174@8.88807 738.3174 8.88807 1621.6952@5.517051 1621.6952 5.517051 444.2352@8.745072 444.2352 8.745072 C18 H47 N13 O2 477.3969 1.087006 541.3282@7.9860797 541.3282 7.9860797 156.1624@8.006065 156.1624 8.006065 149.0757@3.0480301 149.0757 3.0480301 429.3808@4.087046 429.3808 4.087046 244.1174@6.3980746 244.1174 6.3980746 602.1161@6.239074 602.1161 6.239074 C19 H15 N5 O14 537.0629 6.5760846 163.0561@2.6040235 163.0561 2.6040235 942.9832@6.9140787 942.9832 6.9140787 495.071@6.3350515 495.071 6.3350515 774.3413@9.2570715 774.3413 9.2570715 1342.8911@4.733027 1342.8911 4.733027 531.3773@1.3000071 531.3773 1.3000071 403.3649@1.2600069 403.3649 1.2600069 326.2781@0.995005 326.2781 0.995005 1743.6534@5.511006 1743.6534 5.511006 564.1387@6.3670516 564.1387 6.3670516 1060.7245@3.191024 1060.7245 3.191024 Anhydroeschscholtzxanthin 552.3762 3.4860294 382.3908@1.2220067 382.3908 1.2220067 518.15@3.4290361 518.15 3.4290361 1123.677@6.7460575 1123.677 6.7460575 611.167@0.9770045 611.167 0.9770045 625.208@0.9700045 625.208 0.9700045 617.3236@6.3940744 617.3236 6.3940744 702.2732@5.769069 702.2732 5.769069 > limit null 2.7610261 758.2078 2.7610261 C27 H53 N11 O2 563.4392 1.1860063 C27 H59 N17 O3 669.4993 1.5270097 116.0816@1.2850072 116.0816 1.2850072 445.2515@4.447052 445.2515 4.447052 661.3462@6.4900756 661.3462 6.4900756 313.2974@2.30802 313.2974 2.30802 > limit null 3.3910353 1026.2374 3.3910353 17,20-dimethyl Prostaglandin F1? 384.2888 1.0610055 177.0516@8.497074 177.0516 8.497074 644.101@6.248075 644.101 6.248075 1563.0188@5.155031 1563.0188 5.155031 183.0381@6.9530826 183.0381 6.9530826 596.2669@6.5460763 596.2669 6.5460763 299.3183@3.627039 299.3183 3.627039 N-acyl capnines nullnullnull 1.2030063 623.4588 1.2030063 1064.7539@3.6600194 1064.7539 3.6600194 1343.8054@7.3710694 1343.8054 7.3710694 531.3766@1.3130075 531.3766 1.3130075 640.2909@6.611078 640.2909 6.611078 490.2019@6.135073 490.2019 6.135073 1138.659@6.7460904 1138.659 6.7460904 440.2792@1.1860063 440.2792 1.1860063 271.2143@1.9300168 271.2143 1.9300168 484.2683@1.1190057 484.2683 1.1190057 407.2486@8.714073 407.2486 8.714073 336.2267@1.0700055 336.2267 1.0700055 C27 H57 N14 O3 625.4736 1.2770073 298.0666@0.99600476 298.0666 0.99600476 348.2225@8.652073 348.2225 8.652073 332.1088@6.7540445 332.1088 6.7540445 1573.6263@5.9930487 1573.6263 5.9930487 283.3234@2.9650288 283.3234 2.9650288 C26 H43 N10 O2 527.3574 1.1180056 C21 H16 N9 O15 634.0765 6.576082 1689.6823@5.519049 1689.6823 5.519049 384.1986@3.431036 384.1986 3.431036 170.0678@7.0420685 170.0678 7.0420685 459.1684@3.5500386 459.1684 3.5500386 485.1035@7.0270786 485.1035 7.0270786 C6 H18 N3 S2 196.0941 8.660072 8,9,16-trihydroxy palmitic acid 304.2227 1.0980055 C5 H7 N O 97.0531 8.263077 Butyric acid nullnullnull 1.1870068 88.053 1.1870068 C00246 321.964@5.5190663 321.964 5.5190663 1470.342@6.2450547 1470.342 6.2450547 1441.233@6.4140034 1441.233 6.4140034 181.9555@6.9470854 181.9555 6.9470854 236.1772@1.0810045 236.1772 1.0810045 99.0376@1.6090106 99.0376 1.6090106 774.3419@9.005076 774.3419 9.005076 420.274@1.0850055 420.274 1.0850055 1230.244@6.2480555 1230.244 6.2480555 534.2286@6.2240744 534.2286 6.2240744 C34 H63 N3 O6 609.4728 1.1950065 1?,25-Dihydroxy-16-ene-19-nor-24-oxovitamin D3 438.2691 1.086006 435.3347@1.7010117 435.3347 1.7010117 198.0929@2.6110232 198.0929 2.6110232 856.4005@8.526047 856.4005 8.526047 PS(O-16:0/22:0) nullnullnull 2.069016 827.5949 2.069016 392.152@6.584077 392.152 6.584077 1020.7264@3.3960166 1020.7264 3.3960166 608.1253@6.4790807 608.1253 6.4790807 331.3231@2.8410277 331.3231 2.8410277 1147.3123@0.9620048 1147.3123 0.9620048 533.1935@3.3570364 533.1935 3.3570364 1329.297@6.239055 1329.297 6.239055 437.1428@7.8530784 437.1428 7.8530784 674.1538@3.421036 674.1538 3.421036 495.3008@6.5020757 495.3008 6.5020757 723.3847@6.745078 723.3847 6.745078 149.0732@3.0370297 149.0732 3.0370297 285.3027@3.7660406 285.3027 3.7660406 445.2524@3.9350443 445.2524 3.9350443 2-hexacosanamidoethanesulfonic acid 525.3892 1.2110068 696.1727@6.0010724 696.1727 6.0010724 410.2562@1.0990056 410.2562 1.0990056 156.1137@1.1260058 156.1137 1.1260058 375.278@1.1460059 375.278 1.1460059 354.3108@0.9920049 354.3108 0.9920049 942.983@7.2010803 942.983 7.2010803 388.1039@1.0060049 388.1039 1.0060049 1309.5027@5.9980426 1309.5027 5.9980426 C39 H57 N14 O 737.4833 4.9550595 1386.9167@4.7310276 1386.9167 4.7310276 627.1845@0.9830045 627.1845 0.9830045 417.072@6.3810797 417.072 6.3810797 72.0591@5.85907 72.0591 5.85907 1148.7738@3.7370358 1148.7738 3.7370358 C30 H51 N9 O2 569.4192 1.4780092 315.277@2.2670188 315.277 2.2670188 C28 H47 N10 O3 571.3852 1.170006 406.0682@3.4470325 406.0682 3.4470325 C26 H59 N7 O7 581.4482 1.3330077 646.6361@1.0860056 646.6361 1.0860056 447.1712@8.751075 447.1712 8.751075 296.1525@1.0250049 296.1525 1.0250049 244.0874@2.2390213 244.0874 2.2390213 349.174@6.376076 349.174 6.376076 1187.1804@6.4110026 1187.1804 6.4110026 828.403@8.518011 828.403 8.518011 591.3134@6.5060754 591.3134 6.5060754 Haplanthin nullnullnull 1.0500052 448.1414 1.0500052 386.3381@1.1730062 386.3381 1.1730062 803.252@0.9620048 803.252 0.9620048 425.0763@6.537086 425.0763 6.537086 299.3178@3.6330395 299.3178 3.6330395 367.3069@1.0870056 367.3069 1.0870056 1078.6449@6.6940713 1078.6449 6.6940713 289.116@1.7640122 289.116 1.7640122 108.0324@4.4670525 108.0324 4.4670525 105.0429@6.561077 105.0429 6.561077 617.1881@5.7950706 617.1881 5.7950706 541.1783@1.9170144 541.1783 1.9170144 723.1867@6.3140774 723.1867 6.3140774 1208.5446@8.525057 1208.5446 8.525057 C36 H57 N5 S 591.4323 1.0790056 C36 H55 N7 O4 649.4306 4.5760546 694.3307@8.522076 694.3307 8.522076 591.1223@1.0060049 591.1223 1.0060049 269.2712@3.4300363 269.2712 3.4300363 547.101@5.886073 547.101 5.886073 > limit null 1.0890057 799.5109 1.0890057 411.1226@6.4700766 411.1226 6.4700766 385.2822@4.231049 385.2822 4.231049 505.0785@1.011005 505.0785 1.011005 275.9567@7.3610806 275.9567 7.3610806 278.1395@1.8860141 278.1395 1.8860141 743.1567@6.239077 743.1567 6.239077 193.0953@6.431076 193.0953 6.431076 683.116@6.447081 683.116 6.447081 C25 H55 N17 O2 625.4721 1.4350088 337.0951@6.8970795 337.0951 6.8970795 567.1144@5.8620734 567.1144 5.8620734 112.0639@6.6300793 112.0639 6.6300793 1757.6726@5.5180464 1757.6726 5.5180464 613.4741@1.6340106 613.4741 1.6340106 477.1086@5.8930783 477.1086 5.8930783 426.258@1.0610055 426.258 1.0610055 N-acyl capnines null 1.3600082 621.4435 1.3600082 1145.3152@0.9620046 1145.3152 0.9620046 632.1144@6.337075 632.1144 6.337075 C32 H55 N9 O3 613.4439 1.6010108 227.2605@2.926029 227.2605 2.926029 690.159@0.9800046 690.159 0.9800046 540.1016@6.3810773 540.1016 6.3810773 872.4934@7.0520697 872.4934 7.0520697 578.098@0.9880049 578.098 0.9880049 368.1778@1.0500052 368.1778 1.0500052 321.1685@6.500077 321.1685 6.500077 C27 H39 N2 O S 439.278 1.3920066 229.088@6.6190834 229.088 6.6190834 464.1094@5.7540717 464.1094 5.7540717 503.167@3.432036 503.167 3.432036 987.8246@5.513071 987.8246 5.513071 343.2081@1.4840093 343.2081 1.4840093 2159.5625@6.2540383 2159.5625 6.2540383 725.501@0.9670045 725.501 0.9670045 105.0414@5.867008 105.0414 5.867008 PS(P-16:0/22:1(11Z)) nullnullnull 2.1060164 801.5776 2.1060164 729.2344@0.9700048 729.2344 0.9700048 498.1684@5.767078 498.1684 5.767078 73.0528@6.560081 73.0528 6.560081 C14 H14 N11 O8 S 496.0749 6.543082 655.2165@0.9790048 655.2165 0.9790048 PE(20:4(8Z,11Z,14Z,17Z)/P-16:0) 723.5167 1.1030054 C00350 Luteolin 7,3-digalacturonide 660.0933 6.548078 C27 H51 N11 O3 577.4186 3.3860354 1492.5286@5.99606 1492.5286 5.99606 69.0219@6.407059 69.0219 6.407059 13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One 228.1538 1.2050071 709.1343@6.458076 709.1343 6.458076 411.3524@1.6710113 411.3524 1.6710113 373.2143@1.113006 373.2143 1.113006 1281.7598@5.519066 1281.7598 5.519066 1057.264@0.96500456 1057.264 0.96500456 312.2537@1.1250056 312.2537 1.1250056 877.2737@0.9590054 877.2737 0.9590054 2300.5942@6.2500386 2300.5942 6.2500386 C16 H19 N8 O13 S 563.0796 6.556082 554.1171@6.3710837 554.1171 6.3710837 446.176@6.058073 446.176 6.058073 428.238@1.0250049 428.238 1.0250049 785.1413@6.2490735 785.1413 6.2490735 652.1179@0.9830045 652.1179 0.9830045 177.0512@8.207078 177.0512 8.207078 1611.3792@6.247052 1611.3792 6.247052 359.3407@4.068034 359.3407 4.068034 516.3363@0.9870046 516.3363 0.9870046 280.043@0.998005 280.043 0.998005 730.173@5.907071 730.173 5.907071 1188.262@6.243046 1188.262 6.243046 758.3438@9.168065 758.3438 9.168065 1108.7799@3.8700206 1108.7799 3.8700206 168.1137@1.2030063 168.1137 1.2030063 475.0551@5.900073 475.0551 5.900073 246.2188@1.0890057 246.2188 1.0890057 607.344@6.9260817 607.344 6.9260817 C23 H47 N14 O2 551.4021 1.1960063 848.2456@6.340075 848.2456 6.340075 770.2664@5.7890544 770.2664 5.7890544 C27 H59 N17 O3 nullnullnull 1.447009 669.4981 1.447009 C19 H28 N O4 334.2017 1.1930073 C31 H47 N14 615.4115 1.1940064 525.5127@2.3130207 525.5127 2.3130207 556.0983@6.4500775 556.0983 6.4500775 499.0655@6.3250794 499.0655 6.3250794 376.0638@5.884079 376.0638 5.884079 126.1127@8.563076 126.1127 8.563076 C5 H5 Cl N3 S 173.9898 1.5110097 243.1844@1.2010064 243.1844 1.2010064 509.2075@1.8980141 509.2075 1.8980141 1879.6346@5.5100055 1879.6346 5.5100055 1046.4684@8.526057 1046.4684 8.526057 525.391@1.3600085 525.391 1.3600085 613.1826@1.9150141 613.1826 1.9150141 1274.396@5.9940844 1274.396 5.9940844 718.5078@0.9800046 718.5078 0.9800046 485.2457@6.1410785 485.2457 6.1410785 1034.6189@6.6470976 1034.6189 6.6470976 > limit null 1.0250059 828.4156 1.0250059 636.1109@6.32908 636.1109 6.32908 C27 H53 N11 O4 595.4276 1.1950065 PS(O-16:0/12:0) nullnullnull 1.3520077 665.4685 1.3520077 448.2977@1.0770065 448.2977 1.0770065 951.2908@0.95600533 951.2908 0.95600533 642.218@3.282034 642.218 3.282034 403.365@1.2260066 403.365 1.2260066 571.1337@5.83507 571.1337 5.83507 C23 H49 N O13 547.3205 3.3240345 342.2873@5.322064 342.2873 5.322064 565.2197@3.4160373 565.2197 3.4160373 N-acyl capnines nullnullnull 1.2030063 :4 623.4587 1.2030063 430.0637@1.0280051 430.0637 1.0280051 1109.7853@5.5070715 1109.7853 5.5070715 519.2917@6.7380776 519.2917 6.7380776 436.3419@0.992005 436.3419 0.992005 495.0625@5.899071 495.0625 5.899071 325.1034@5.7700543 325.1034 5.7700543 1285.3551@6.3400583 1285.3551 6.3400583 485.2275@8.500074 485.2275 8.500074 1017.3906@5.998039 1017.3906 5.998039 PE(O-16:0/17:0) nullnullnull 1.6760111 713.5262 1.6760111 C20 H30 N9 O15 636.1817 5.9920716 639.5788@3.4680364 639.5788 3.4680364 697.2788@8.521075 697.2788 8.521075 119.0598@6.5580792 119.0598 6.5580792 C13 H27 N4 O 255.2175 1.152007 631.1556@1.0180053 631.1556 1.0180053 339.2518@3.8290427 339.2518 3.8290427 1373.2793@6.240045 1373.2793 6.240045 953.2846@0.95600533 953.2846 0.95600533 369.3222@1.154006 369.3222 1.154006 535.2074@8.508076 535.2074 8.508076 529.1389@5.8870754 529.1389 5.8870754 879.2668@0.9600052 879.2668 0.9600052 190.1464@1.1030064 190.1464 1.1030064 568.1314@6.366078 568.1314 6.366078 340.3438@4.3600507 340.3438 4.3600507 257.102@3.4260378 257.102 3.4260378 373.3531@3.735041 373.3531 3.735041 651.2416@5.7670693 651.2416 5.7670693 182.1306@1.0940055 182.1306 1.0940055 190.1538@1.103006 190.1538 1.103006 C23 H47 N O4 401.3504 4.138047 1289.3573@6.331063 1289.3573 6.331063 697.1838@6.365083 697.1838 6.365083 855.3531@5.7660694 855.3531 5.7660694 443.3712@1.102004 443.3712 1.102004 368.3771@4.30205 368.3771 4.30205 C19 H40 N3 O21 646.2114 5.9930716 337.2396@1.1490059 337.2396 1.1490059 805.2484@0.96200496 805.2484 0.96200496 333.279@1.6970124 333.279 1.6970124 737.44@7.6880794 737.44 7.6880794 334.0466@6.346061 334.0466 6.346061 493.0751@6.346049 493.0751 6.346049 248.1264@1.1420059 248.1264 1.1420059 C17 H36 N6 O 340.2806 1.0020057 > limit nullnullnull 5.8540783 805.3168 5.8540783 220.167@1.0850055 220.167 1.0850055 878.3831@8.524057 878.3831 8.524057 C43 H53 569.4161 1.4190086 581.1993@0.99200505 581.1993 0.99200505 782.4861@1.0860056 782.4861 1.0860056 298.1456@1.3630083 298.1456 1.3630083 1499.7373@5.5220776 1499.7373 5.5220776 340.2661@1.012005 340.2661 1.012005 1825.6635@5.51507 1825.6635 5.51507 1214.557@8.523055 1214.557 8.523055 396.3673@1.1120024 396.3673 1.1120024 C27 H49 N8 O4 549.3899 1.1950065 446.3391@1.0540059 446.3391 1.0540059 428.081@1.0080048 428.081 1.0080048 C28 H39 N3 O 433.31 1.0480051 785.2691@5.9990716 785.2691 5.9990716 281.1113@6.0970554 281.1113 6.0970554 620.199@6.895087 620.199 6.895087 393.1983@6.5060754 393.1983 6.5060754 446.1624@1.0090052 446.1624 1.0090052 292.1912@1.1400057 292.1912 1.1400057 749.5472@0.96300435 749.5472 0.96300435 557.1316@1.0230054 557.1316 1.0230054 1434.3925@6.3270593 1434.3925 6.3270593 732.558@1.0630052 732.558 1.0630052 PS(O-16:0/12:0) nullnullnull 1.3420078 665.4721 1.3420078 1007.2749@6.347004 1007.2749 6.347004 696.1369@4.343051 696.1369 4.343051 N-acyl capnines null 3.895043 621.445 3.895043 Avocadene acetate 328.2623 1.0220048 1293.357@6.3280554 1293.357 6.3280554 701.1848@6.364081 701.1848 6.364081 Tricetin 3-methyl ether 7,5-diglucuronide 690.1008 6.5570765 Lucidine B nullnullnull 1.9470146 489.3677 1.9470146 C09869 819.1765@0.96700454 819.1765 0.96700454 1631.596@5.995043 1631.596 5.995043 435.3337@1.5360098 435.3337 1.5360098 382.2975@1.2780073 382.2975 1.2780073 537.2374@1.8970138 537.2374 1.8970138 840.2428@6.8890805 840.2428 6.8890805 787.3601@5.842082 787.3601 5.842082 906.5507@0.97100574 906.5507 0.97100574 190.1205@1.1940047 190.1205 1.1940047 856.2359@6.32608 856.2359 6.32608 C25 H39 N3 O3 428.3007 1.0800054 PE(17:2(9Z,12Z)/20:0) nullnullnull 1.3100073 779.5395 1.3100073 528.2401@3.7740417 528.2401 3.7740417 2-tetracosanamidoethanesulfonic acid 497.353 1.2480066 535.085@5.871056 535.085 5.871056 1893.6427@5.51407 1893.6427 5.51407 771.5079@1.1020061 771.5079 1.1020061 432.0635@6.346094 432.0635 6.346094 911.1534@6.413075 911.1534 6.413075 483.1819@3.770041 483.1819 3.770041 769.1626@6.3450503 769.1626 6.3450503 731.2258@0.9700048 731.2258 0.9700048 525.4213@1.4640098 525.4213 1.4640098 551.1899@0.97300464 551.1899 0.97300464 342.1491@1.0180038 342.1491 1.0180038 793.5416@0.97000283 793.5416 0.97000283 409.2647@1.3350078 409.2647 1.3350078 403.3649@1.2350072 403.3649 1.2350072 1476.5642@5.9960413 1476.5642 5.9960413 Arachidonoyl 2-Chloroethylamide 365.2466 1.1950066 C25 H45 N 359.3544 3.610039 1337.5074@5.9960413 1337.5074 5.9960413 1046.2566@6.58208 1046.2566 6.58208 270.182@1.0870054 270.182 1.0870054 672.6514@1.085004 672.6514 1.085004 311.321@1.0890057 311.321 1.0890057 1025.3085@0.9560049 1025.3085 0.9560049 C37 H47 N11 O4 709.3827 0.9950049 451.4741@1.0060056 451.4741 1.0060056 546.4464@0.99500537 546.4464 0.99500537 222.1002@5.9400554 222.1002 5.9400554 539.1371@0.9870048 539.1371 0.9870048 527.089@5.89307 527.089 5.89307 466.2824@1.0800037 466.2824 1.0800037 618.5175@1.0220045 618.5175 1.0220045 1011.2683@6.338083 1011.2683 6.338083 256.0505@1.0690051 256.0505 1.0690051 110.073@1.0860056 110.073 1.0860056 2015.6091@5.51108 2015.6091 5.51108 N-acyl capnines nullnullnull 1.2030063 :5 623.4592 1.2030063 411.3534@2.203001 411.3534 2.203001 516.4127@1.0860056 516.4127 1.0860056 655.5659@0.97100246 655.5659 0.97100246 477.3151@3.5950418 477.3151 3.5950418 467.381@1.1970062 467.381 1.1970062 724.2092@5.8050747 724.2092 5.8050747 419.3237@1.1440059 419.3237 1.1440059 404.3023@1.1850064 404.3023 1.1850064 666.1703@0.9790046 666.1703 0.9790046 720.1971@5.864073 720.1971 5.864073 1297.3481@6.3260565 1297.3481 6.3260565 475.3103@0.9940047 475.3103 0.9940047 428.3126@1.191007 428.3126 1.191007 709.4076@6.75808 709.4076 6.75808 773.1603@6.3350782 773.1603 6.3350782 1027.3007@0.95600474 1027.3007 0.95600474 634.1169@6.3390765 634.1169 6.3390765 705.1764@6.3620872 705.1764 6.3620872 248.1978@1.1090059 248.1978 1.1090059 573.3852@1.1690025 573.3852 1.1690025 491.3187@1.0440049 491.3187 1.0440049 1047.8118@1.1610025 1047.8118 1.1610025 479.5046@1.0080048 479.5046 1.0080048 860.2302@6.3210635 860.2302 6.3210635 630.1146@1.8460145 630.1146 1.8460145 27-Norcholestanehexol 454.3279 1.1690046 298.2487@1.0310081 298.2487 1.0310081 835.2336@5.9940724 835.2336 5.9940724 726.138@0.98400474 726.138 0.98400474 PS(O-16:0/12:0) null 1.2010047 665.4676 1.2010047 356.0502@1.0110048 356.0502 1.0110048 823.278@5.865034 823.278 5.865034 439.3835@1.6490086 439.3835 1.6490086 930.371@1.1660048 930.371 1.1660048 340.1934@1.0260029 340.1934 1.0260029 1301.3396@6.3190527 1301.3396 6.3190527 1021.6134@1.0810052 1021.6134 1.0810052 573.441@1.138006 573.441 1.138006 574.4814@0.9940036 574.4814 0.9940036 1015.2679@6.326054 1015.2679 6.326054 1210.9161@1.1850048 1210.9161 1.1850048 367.4164@2.9020338 367.4164 2.9020338 691.1624@6.370045 691.1624 6.370045 737.51@1.1990064 737.51 1.1990064 1034.6156@1.0380045 1034.6156 1.0380045 855.3156@5.853095 855.3156 5.853095 837.3441@5.8520927 837.3441 5.8520927 101.0478@7.02607 101.0478 7.02607 113.0476@6.621079 113.0476 6.621079 69.0586@8.292088 69.0586 8.292088 115.0631@8.289062 115.0631 8.289062 115.0629@8.484054 115.0629 8.484054 241.918@5.56711 241.918 5.56711 441.1059@6.320084 441.1059 6.320084 142.1105@8.570079 142.1105 8.570079 115.0631@8.531054 115.0631 8.531054 311.0317@5.8070726 311.0317 5.8070726 87.0689@5.251084 87.0689 5.251084 152.034@1.9150114 152.034 1.9150114 175.0217@6.4721017 175.0217 6.4721017 56.0514@5.996064 56.0514 5.996064 657.1@6.4120793 657.1 6.4120793 128.0587@6.786089 128.0587 6.786089 80.0268@2.750033 80.0268 2.750033 175.0221@6.4721017 175.0221 6.4721017 997.2791@0.961002 997.2791 0.961002 110.9991@6.950069 110.9991 6.950069 122.0371@5.8500757 122.0371 5.8500757 856.3407@5.9940815 856.3407 5.9940815 401.2255@3.977048 401.2255 3.977048 252.058@5.885079 252.058 5.885079 > limit nullnullnull 1.0800071 973.6293 1.0800071 (24RS)-28,28,28-trifluoro-25-hydroxyvitamin D2 / (24RS)-28,28,28-trifluoro-25-hydroxyergocalciferol 466.3038 1.079006 474.1424@6.8530912 474.1424 6.8530912 311.0334@5.8070726 311.0334 5.8070726 ICI 164384 nullnullnull 1.0330052 547.4064 1.0330052 C14758 1041.793@5.5090723 1041.793 5.5090723 312.0568@5.905061 312.0568 5.905061 C4 H6 Cl N3 O4 195.0037 6.3480864 507.372@1.0860066 507.372 1.0860066 > limit nullnullnull 6.6033783 958.9585 6.6033783 C23 H37 N28 O 721.3709 1.1710076 C22 H30 N21 O6 684.2668 5.8500843 553.5438@2.2990189 553.5438 2.2990189 123.0795@1.3490132 123.0795 1.3490132 218.1175@1.1690071 218.1175 1.1690071 1065.5527@1.0450054 1065.5527 1.0450054 550.4931@0.9770059 550.4931 0.9770059 585.5313@0.9870059 585.5313 0.9870059 58.0541@5.702006 58.0541 5.702006 Cytosine null 3.9670527 111.0433 3.9670527 C00380 C5 H5 N5 O3 183.0392 1.9560207 Cytosine null 3.8880506 111.0432 3.8880506 C00380 1298.7638@6.9821496 1298.7638 6.9821496 1386.8253@7.4661536 1386.8253 7.4661536 1430.8525@7.585098 1430.8525 7.585098 177.0789@1.1300129 177.0789 1.1300129 1298.7747@7.2660766:1 1298.7747 7.2660766 null 4.0290504 130.9542 4.0290504 5-Amino-1-ribofuranosylimidazole-4-carboxyamide null 0.99600405 296.0746 0.99600405 C04663 108.0237@2.7290514 108.0237 2.7290514 1562.9316@7.887095 1562.9316 7.887095 884.5294@5.6440907 884.5294 5.6440907 68.0383@3.7280388 68.0383 3.7280388 174.0869@1.6040109 174.0869 1.6040109 327.2246@2.6610284 327.2246 2.6610284 1288.9095@4.8010716 1288.9095 4.8010716 524.1726@1.022004 524.1726 1.022004 800.5088@5.60207 800.5088 5.60207 1213.7325@6.7371635 1213.7325 6.7371635 174.1124@6.7770863 174.1124 6.7770863 322.1431@2.870039 322.1431 2.870039 2S-aminoheptanoic acid 145.1099 7.237096 1277.3691@6.3441424 1277.3691 6.3441424 1259.7091@6.8861194 1259.7091 6.8861194 1298.7747@7.2660766:2 1298.7747 7.2660766 821.4373@5.5980563 821.4373 5.5980563 106.0641@1.0910006 106.0641 1.0910006 702.2355@5.8540726 702.2355 5.8540726 1060.628@6.2320833 1060.628 6.2320833 842.3681@5.5950565 842.3681 5.5950565 316.2594@1.1430064 316.2594 1.1430064 290.2417@1.1190045 290.2417 1.1190045 914.6277@3.4400432 914.6277 3.4400432 905.4609@5.6280665 905.4609 5.6280665 323.2293@1.1950053 323.2293 1.1950053 1335.3304@6.3480873 1335.3304 6.3480873 363.2418@1.0690063 363.2418 1.0690063 1551.4569@6.347076 1551.4569 6.347076 567.3701@1.2590095 567.3701 1.2590095 495.4117@1.1990074 495.4117 1.1990074 699.3675@1.2010005 699.3675 1.2010005 1136.6492@7.4830217 1136.6492 7.4830217 1180.675@7.5640225 1180.675 7.5640225 1031.5677@7.334021 1031.5677 7.334021 987.5387@7.2580104 987.5387 7.2580104 1224.7008@7.6440163 1224.7008 7.6440163 1268.7284@7.721138 1268.7284 7.721138 943.5127@7.181011 943.5127 7.181011 1312.7539@7.7920938 1312.7539 7.7920938 916.5203@7.1210136 916.5203 7.1210136 1004.5718@7.258021 1004.5718 7.258021 1562.9307@7.624023 1562.9307 7.624023 1387.8306@7.2221904 1387.8306 7.2221904 1421.6414@5.770008 1421.6414 5.770008 1048.5986@7.3300157 1048.5986 7.3300157 1180.6761@7.559107 1180.6761 7.559107 928.5524@6.18501 928.5524 6.18501 1562.9302@7.624023 1562.9302 7.624023 529.2714@6.2200103 529.2714 6.2200103 106.0625@1.5504999 106.0625 1.5504999 1052.2701@6.785256 1052.2701 6.785256 1493.0483@5.0741563 1493.0483 5.0741563 1724.4747@6.777 1724.4747 6.777 1556.4216@6.777 1556.4216 6.777 1880.8811@5.7700043 1880.8811 5.7700043 1220.3253@6.786 1220.3253 6.786 1727.8042@5.7690063 1727.8042 5.7690063 1003.2806@6.344141 1003.2806 6.344141 884.2211@6.762 884.2211 6.762 1281.3608@6.3470936 1281.3608 6.3470936 1064.6624@6.4210052 1064.6624 6.4210052 1220.3242@6.784 1220.3242 6.784 182.1299@1.1970005 182.1299 1.1970005 946.5663@6.132006 946.5663 6.132006 958.6543@3.6930034 958.6543 3.6930034 1002.6814@3.916002 1002.6814 3.916002 1404.9995@4.914003 1404.9995 4.914003 650.4647@1.1500031 650.4647 1.1500031 515.3802@1.1940001 515.3802 1.1940001 1034.6202@6.2712464 1034.6202 6.2712464 1471.7023@5.5090046 1471.7023 5.5090046 1272.921@4.60001 1272.921 4.60001 1052.7872@4.057004 1052.7872 4.057004 1115.4918@5.774008 1115.4918 5.774008 1140.841@4.308735 1140.841 4.308735 1108.6865@6.5380096 1108.6865 6.5380096 929.5361@6.1420093 929.5361 6.1420093 99.0683@1.4700005 99.0683 1.4700005 1046.7053@4.109005 1046.7053 4.109005 1553.069@5.3380117 1553.069 5.3380117 1112.8093@4.361006 1112.8093 4.361006 1052.2618@6.7680054 1052.2618 6.7680054 METABOLITES_END #END