#METABOLOMICS WORKBENCH sdasari_20150625_9038001_mwtab.txt DATATRACK_ID:329 STUDY_ID:ST000242 ANALYSIS_ID:AN000375 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 C18-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-hydroxy-9_10-dihydrojasmonic acid 0.0000 0.0000 0.0000 13.4330 0.0000 0.0000 7.5849 14.3309 13.3786 2-Amino-3-methyl-1-butanol 17.0717 17.1004 15.8294 17.8016 17.6720 17.7778 17.4841 17.9632 17.3610 2-hexacosanamidoethanesulfonic acid 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11.4532 11.9662 11.7225 2-Hydroxyadenine 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13.7096 13.9751 13.9470 2-Hydroxyiminodibenzyl glucuronide 13.4910 13.3432 12.5832 13.5768 13.4052 0.0000 0.0000 0.0000 0.0000 2(N)-Methyl-norsalsolinol 18.8285 18.6113 17.7417 18.6531 18.5242 14.6622 0.0000 0.0000 0.0000 2-tetracosanamidoethanesulfonic acid 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11.5518 11.4183 3^-Amino-3^-deoxy-AMP 12.5272 12.4072 7.7842 12.5450 12.4087 0.0000 0.0000 0.0000 0.0000 3-Guanidinopropanoate 15.3169 15.2388 14.5798 15.0777 14.9943 14.7935 0.0000 0.0000 0.0000 3-O-acetylecdysone 2-phosphate 12.4274 12.4720 7.8682 0.0000 11.8552 0.0000 0.0000 0.0000 0.0000 3-oxo-dodecanoic acid 12.2121 12.1572 11.7076 11.4951 11.4409 0.0000 12.1069 12.7746 13.0156 4-Chloromethandienone 15.3262 15.0604 14.2571 15.5713 14.9783 3.7749 0.0000 0.0000 0.0000 4-Methylene-L-glutamine 4.5671 14.4286 4.9645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4-Oxomytiloxanthin 13.8152 13.5783 0.0000 13.4019 13.5520 12.7708 0.0000 0.0000 0.0000 5_7_8-Trihydroxy-3-methoxyflavone 8-((E)-2-methylbut-2-enoate) 17.3534 17.4914 15.7346 17.6222 17.3560 17.0236 17.7871 18.5607 17.4987 5-Aminopentanoic acid 12.7205 13.0935 13.2874 8.3681 8.5754 8.4281 0.0000 0.0000 0.0000 5-Hydroxyisourate 0.0000 0.0000 0.0000 7.5334 7.6303 3.7893 11.3659 11.7204 11.5039 5-Methylcytidine 13.9324 14.0845 13.0874 12.4425 12.2262 12.0045 0.0000 0.0000 0.0000 5-O-Methylvisamminol 0.0000 0.0000 0.0000 12.4387 12.4155 11.7353 0.0000 0.0000 0.0000 6^^^-Deamino-6^^^-dehydro-6^^^-oxoneomycin C 12.7763 12.8690 0.0000 15.4234 12.0020 0.0000 0.0000 0.0000 0.0000 6-Hydroxytricetin 6_7_3^_5^-tetramethyl eter 5-robinobioside 13.7300 13.5867 12.1165 13.9624 13.5529 0.0000 0.0000 0.0000 0.0000 6-Methoxyquinoline 13.7224 13.7625 13.4060 13.3378 13.4696 13.6023 0.0000 0.0000 0.0000 8_9_16-trihydroxy palmitic acid 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12.2478 12.6562 12.5559 8^-Hydroxydihydroergotamine 19.9792 20.1434 18.7067 19.5529 19.5887 14.7823 0.0000 0.0000 0.0000 acetohydroxamic acid 16.4418 16.2730 15.4554 16.4959 16.3453 0.0000 0.0000 0.0000 0.0000 Actinidine 12.8994 12.6058 12.3667 13.5585 13.7309 14.0514 12.7811 12.7393 13.4152 Ala Trp Trp 12.1558 12.0322 3.7674 12.1528 11.9991 0.0000 0.0000 0.0000 0.0000 allopurinol 12.6919 12.7224 3.9852 12.2208 12.3867 13.1352 13.7348 14.0568 13.9200 AM1172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11.9295 12.3395 12.1809 Ascorbyl Palmitate 13.4349 13.3256 8.3191 13.1590 13.2057 13.0075 0.0000 0.0000 4.0451 Asn Phe Met 12.3582 12.2978 5.7712 12.4073 12.2441 0.0000 0.0000 0.0000 0.0000 Auriculine 14.3214 13.8690 7.2113 14.2607 14.2613 13.2441 7.2055 7.4611 7.4230 Bispyribac 12.0861 11.7599 0.0000 12.0194 11.7884 0.0000 0.0000 0.0000 0.0000 Burseran 13.3237 13.7241 13.6437 13.6739 13.8175 12.9333 0.0000 0.0000 0.0000 Cabergoline 16.1875 15.9653 15.0781 16.0097 16.0397 15.5003 14.2770 14.8769 14.7108 Calystegin B2 16.1735 16.1600 15.3685 15.9822 16.0132 4.0273 0.0000 0.0000 0.0000 Cimicifugoside 16.7100 16.3672 15.1269 16.6694 16.6409 15.8144 14.9103 15.4426 15.3417 Citiolone 13.5321 13.4074 12.7085 13.5510 13.4556 0.0000 0.0000 0.0000 0.0000 Creatinine 13.7063 13.3368 13.1117 13.5686 13.1986 13.6611 0.0000 0.0000 4.3570 Cyclopiazonic Acid 11.4685 11.3962 12.9707 0.0000 11.7379 0.0000 0.0000 0.0000 0.0000 Cys Phe Arg 15.8091 15.7723 14.9678 15.4559 15.6078 7.7489 0.0000 0.0000 0.0000 Cytarabine 0.0000 0.0000 0.0000 11.4125 11.6567 11.5331 0.0000 0.0000 0.0000 Dalfopristin 14.7887 14.6357 13.3135 16.0081 14.5996 0.0000 0.0000 0.0000 0.0000 Daunorubicin 14.1397 14.0632 13.3984 14.1426 14.0117 0.0000 0.0000 0.0000 0.0000 Delcosine 15.1322 14.6946 14.0466 15.1018 14.9682 14.4468 0.0000 0.0000 8.9647 Diacetoxyscirpenol 14.6121 14.5377 13.9831 14.7489 14.6775 0.0000 0.0000 0.0000 0.0000 Diethylene glycol 0.0000 3.9563 0.0000 15.7684 7.6304 7.8932 14.8439 15.9892 14.7924 Digitoxigenin bisdigitoxoside 16.8871 16.7715 15.9978 16.8087 16.8884 16.6121 15.3861 15.8931 15.8125 Dodecanedioic acid 0.0000 11.5661 11.4859 11.8299 11.5794 11.4328 3.7781 11.5834 0.0000 D-Proline 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.3104 0.0000 Elloramycin A 16.0898 15.9383 14.5138 16.0143 15.7687 0.0000 0.0000 0.0000 0.0000 Enilconazole 14.3415 14.1910 13.4760 14.3156 14.2553 0.0000 0.0000 0.0000 0.0000 Erythromycin B 16.1120 16.1174 15.4939 16.0666 16.1702 16.1077 14.8467 15.2784 15.2065 Ethanolamine 16.7267 16.5370 15.6610 16.5851 16.4601 0.0000 0.0000 0.0000 0.0000 FKGK 11 12.4470 12.1648 0.0000 12.5387 12.4783 0.0000 0.0000 0.0000 0.0000 (-)-Hygroline 15.6683 15.1764 13.3994 15.9201 15.8830 15.0413 0.0000 0.0000 0.0000 Isoalangiside 12.3852 12.2528 11.5372 12.3468 12.2599 0.0000 0.0000 0.0000 0.0000 Kanokoside D 0.0000 0.0000 12.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 LysoPE(16:1(9Z)/0:0) 15.5966 15.5881 14.7974 15.5932 15.6331 15.2161 13.9600 14.5068 14.4051 Malyngamide J 17.1314 16.9995 16.1474 17.0890 17.1266 16.7548 15.6129 16.1062 16.0408 Methacrifos 0.0000 0.0000 0.0000 7.5711 7.6599 11.5040 11.9761 12.2446 11.8837 Met-Trp-OH 15.1212 14.8980 14.0254 15.1118 14.9571 0.0000 0.0000 0.0000 0.0000 Mycinamicin IV 16.5896 16.5354 15.8322 16.5575 16.6076 16.4305 15.2014 15.6676 15.5929 Mycobactin S 14.9036 14.9497 14.4653 14.8397 14.9474 15.0248 13.5915 14.0847 14.0297 (±)N-(1-methyl-2-hydroxy-2-phenyl-ethyl) arachidonyl amine 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11.6986 12.2301 11.9859 N-(4-benzenesulfonamide) arachidonoyl amine 14.1424 14.3174 13.4222 14.3208 14.3184 14.0862 8.1375 0.0000 12.8533 Nevadensin 5-gentiobioside 12.5244 12.4638 11.8120 12.5394 12.4336 0.0000 0.0000 0.0000 0.0000 Paratocarpin F 13.5442 13.5311 12.7865 13.3172 13.3895 0.0000 0.0000 0.0000 0.0000 PE(18:4(6Z_9Z_12Z_15Z)/18:4(6Z_9Z_12Z_15Z)) 13.3886 13.4269 12.8256 13.2871 13.4243 13.3901 0.0000 12.6244 4.1435 PE(18:4(6Z_9Z_12Z_15Z)/20:4(8Z_11Z_14Z_17Z)) 13.2493 13.3586 12.1083 12.9684 12.9710 12.3695 0.0000 0.0000 0.0000 PE(19:0/0:0) 16.8279 16.5076 15.3544 16.6096 16.5936 15.7982 14.6321 13.5227 15.0456 PE(9:0/9:0)[U] 16.3136 16.1116 15.0614 16.0463 16.1385 15.4041 14.4133 14.5757 14.7617 Penicillin G 20.9078 20.8932 20.3620 20.8888 20.7592 15.8412 0.0000 0.0000 0.0000 PG(18:0/0:0) 14.5539 14.3250 13.5804 14.2718 14.3444 13.9006 0.0000 0.0000 0.0000 Phenylacetylglycine 16.9788 16.7847 15.7399 17.0648 16.8597 12.3398 0.0000 0.0000 0.0000 PS(22:0/0:0) 14.4652 13.9840 7.4261 14.4186 14.3880 7.8282 7.4323 7.6900 7.6449 PS(O-16:0/22:0) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11.9640 Pyrrhoxanthin 14.6224 14.2941 12.6883 14.1847 14.3519 13.6511 0.0000 0.0000 0.0000 Quercetin 3-(6^^-malonylglucoside)-7-glucoside 12.9435 12.8983 12.4022 12.7865 12.6520 0.0000 0.0000 0.0000 0.0000 Saxitoxin 12.4915 12.3836 11.7631 12.4268 12.4044 0.0000 0.0000 0.0000 0.0000 Solamargine 15.4544 15.2529 14.3338 15.3712 15.4574 14.9386 13.7514 14.3176 14.2070 Streptomycin 18.6074 18.8785 17.2328 18.2774 18.0428 12.3428 0.0000 0.0000 0.0000 Taurohyocholic acid 12.1940 11.6853 0.0000 12.0927 12.1533 0.0000 0.0000 0.0000 0.0000 Tyrphostin B44 (-) 15.3350 15.3136 14.3387 15.2722 14.8925 0.0000 0.0000 0.0000 0.0000 Westiellamide 14.4515 14.1398 12.9956 14.1067 14.1962 13.6250 0.0000 8.3236 12.5438 120.0436@0.67199874 20.350147 19.67138 18.914452 17.892809 20.645716 20.917028 19.601044 16.898165 21.557222 115.0635@1.0119973 20.733974 20.688124 20.151731 20.730227 20.802883 20.691336 20.57551 20.820248 20.815153 358.3073@13.741976 19.364763 18.700693 17.303139 16.732035 19.584385 18.350485 19.92322 17.765596 20.479507 921.0026@0.81999826 16.880802 17.341467 19.172886 17.907377 20.42334 18.994371 0 18.781311 18.219423 69.0586@1.0119973 20.003937 19.92571 19.522661 19.973024 20.06622 19.949078 19.820335 20.041069 20.049576 120.0435@0.81999826:1 17.722073 18.329565 15.425774 17.920696 18.631777 17.602707 20.328005 16.894203 21.561703 85.0894@2.2139914:1 19.84597 19.61948 18.723644 20.561392 19.886904 20.44177 19.515167 20.117756 0 174.1117@0.895998 19.702803 19.624792 19.26297 19.68247 19.771809 19.74697 19.727327 19.912436 19.853783 238.1413@4.0269785 19.646011 19.686874 19.590984 19.608059 19.651724 19.781239 19.59949 19.65728 19.62032 120.0435@0.81999826:2 0 18.433031 15.494167 18.001013 18.762554 0 0 16.898165 21.557222 120.0349@0.6969986 20.350147 20.438536 18.914452 18.427624 20.645716 17.602707 19.591387 16.898165 21.557222 131.0943@2.2139914 20.012962 19.186739 19.012573 20.063581 20.143494 19.936493 19.752586 19.578499 0 120.0436@1.0949973 18.182268 18.265482 16.081213 20.460848 18.427788 16.261892 18.554443 0 18.339281 54.0475@1.2479967 19.393223 19.301945 18.608955 19.43571 19.498125 19.343695 19.101675 19.533411 19.489738 921.0025@0.81699824 0 17.341467 19.172886 17.907377 19.393105 16.417917 16.420603 18.781311 18.22707 120.0436@0.81199825 17.722073 19.665182 18.926332 18.357235 20.64704 0 20.328005 20.199259 21.561703 202.0452@0.91299796 18.72506 18.794079 17.451252 18.909025 18.760077 18.505756 18.858482 19.472536 18.86207 135.0545@1.3279961 18.708965 18.617973 18.153097 18.92839 18.971264 19.074907 19.193407 19.469492 19.426046 68.0628@1.9459932 19.272432 19.166807 18.24135 19.20309 19.322115 19.161732 18.925375 19.41035 19.43229 85.0894@2.1229925 19.02303 18.927172 19.55085 20.561775 19.31233 20.441967 18.82139 19.128586 19.813704 282.1675@4.3189754 18.92158 18.973726 18.865452 18.923214 18.96464 19.151386 18.766287 18.969395 18.866312 194.115@3.662981:1 19.92304 20.09214 19.98251 20.00031 19.962368 20.059248 20.072258 20.095692 19.55795 85.0893@1.9459932 19.226742 19.031134 18.19367 19.158604 19.277758 19.115995 18.886372 19.366213 19.429241 68.0628@1.7829942:1 18.79908 18.72876 17.88647 19.071142 19.081228 18.861038 18.561293 19.181152 19.321362 148.0522@3.3829837 18.960352 18.859112 18.102755 18.959461 19.03991 18.818293 18.525871 19.00976 18.97257 921.0025@0.81399816 0 17.341467 19.09367 17.907377 20.42334 16.417917 16.420603 18.781311 18.219423 120.0436@0.6519988 20.350147 19.160738 18.914452 17.892809 20.645716 20.924686 19.591387 20.57896 21.225668 117.1149@1.2839966 17.09983 17.218998 16.363964 18.247862 17.531908 17.299744 15.959821 18.6381 17.3273 102.0467@3.3829837 18.859734 18.765644 18.04835 18.87186 18.966373 18.74138 18.417486 18.918457 18.868467 131.0943@2.2109916 20.013409 18.490805 19.012505 18.339024 20.143385 19.936306 19.75245 20.269356 20.182743 5,7,8-Trihydroxy-3-methoxyflavone 8-((E)-2-methylbut-2-enoate) 17.370262 17.517424 15.698081 17.622473 17.332403 17.02527 17.803885 18.5125 17.5006 120.0456@0.81999826 17.805315 18.442299 15.812278 18.430223 18.762459 17.59697 0 16.901009 21.559258 131.0942@1.7829942:1 18.0653 18.021175 17.034294 18.269459 18.27226 18.065432 17.711634 18.348127 18.58991 176.0472@9.507942 17.907177 18.32228 18.40275 18.473341 18.618525 18.375706 18.402071 18.271841 17.983961 326.1936@4.567974 18.087101 18.233246 18.016874 18.095428 18.2281 18.526274 17.954212 18.248928 18.190027 162.1254@6.397958 18.074936 18.56336 18.52339 18.376444 18.4177 18.243626 18.005257 18.028517 17.711647 120.0435@0.82099813 18.397783 18.433031 15.494167 18.001013 18.762554 16.152306 19.134262 16.898165 21.557222 921.0025@0.559999 18.975239 19.28924 19.382631 18.315277 19.418724 16.417917 16.410866 18.70144 19.086332 636.296@12.863963 15.304386 14.93581 13.697945 12.682555 16.175219 13.122991 15.845172 14.231895 18.474827 131.0941@1.9399931 18.479673 18.299696 17.27435 18.37774 18.500275 18.317364 18.194777 18.748728 18.844631 129.0425@0.918998 18.116333 17.901384 17.522635 18.257341 18.27181 18.257807 18.377182 18.40981 18.408117 90.0315@0.92299795 16.980665 16.886244 16.073557 17.038115 17.005821 16.934795 17.11145 17.39815 17.146172 117.0787@1.2479967 18.049902 17.864597 17.25561 18.046207 18.045828 17.896048 17.809649 18.168339 18.063337 174.1113@0.895998 19.700417 19.622952 19.26177 19.679762 19.76636 19.742119 19.724981 19.909748 19.848316 194.115@3.662981:2 19.92304 20.09214 19.98251 19.956251 19.962368 20.059248 20.100748 20.058546 19.55795 921.0025@0.81799823 16.889849 17.341467 19.172886 17.907377 20.42334 19.163666 16.420603 18.781311 18.22707 330.2761@13.127965 16.360676 15.543576 14.320095 13.489096 16.529156 15.143941 16.948698 14.482178 17.798838 370.2197@4.789972 17.592201 17.727795 17.341423 17.553982 17.716063 17.835823 17.092623 17.435963 17.34993 131.0941@2.2129917 20.009434 18.48714 19.01181 18.33398 20.138817 19.932241 19.748648 20.264683 20.178179 187.0629@3.9279788 17.52406 17.369265 16.48586 17.599644 17.713306 17.45339 17.061308 17.657534 17.586554 120.0561@0.81999826 0 18.433031 15.494167 18.001013 18.762554 17.602707 0 16.898165 21.557222 129.0426@1.3309964 17.46056 17.667042 17.544014 17.4759 17.531746 17.513264 16.441484 16.796167 16.759018 148.0158@9.507942 16.932375 17.365143 17.399578 17.498476 17.662535 17.41252 17.376345 17.244122 17.044981 921.0011@0.81399816 16.841797 17.34949 19.10162 17.90946 20.433134 16.426313 16.43006 18.784197 18.209967 149.1201@4.567974 19.467602 16.984074 17.038502 17.043016 16.973654 19.291105 18.077698 18.177658 18.232256 194.1151@3.6639812 19.92304 20.09214 19.98251 19.956251 19.969942 20.058006 20.060104 20.095692 17.419498 222.0887@9.507942 16.621021 16.985163 17.089037 17.173061 17.319973 17.088427 17.119225 16.982447 16.772856 414.2036@10.138942 16.777487 17.25175 16.748638 16.779848 17.004736 16.506758 16.653307 16.683434 17.11192 431.2721@4.98097 17.233929 17.318579 16.684858 17.174467 17.28883 17.30179 16.376583 16.779604 16.699585 85.0894@2.2139914:2 19.84596 19.61948 18.728197 20.561392 19.886904 19.742502 19.515167 20.117409 0 83.0374@0.91999793 17.280163 17.107708 16.886269 17.384422 17.43927 17.361258 17.372576 17.443777 17.485476 475.2983@5.1509686 17.134476 17.174204 16.347172 17.113508 17.194746 16.896368 15.98884 16.404493 16.317978 C22 H51 N4 O12 17.010178 16.897385 15.990082 16.95684 17.029211 16.628874 15.498475 15.998061 15.914386 519.3245@5.3049664 17.019972 16.949575 16.062088 16.99202 17.020285 16.743164 15.719228 16.172426 16.114109 337.3338@14.341989 13.975938 15.480443 13.428491 0 16.168886 15.674799 15.455199 15.307449 16.9026 68.0628@1.7829942:2 18.79908 18.708181 17.88647 19.071142 19.080305 18.861038 18.561293 19.181152 19.320774 89.9697@0.85099846 0 0 17.165024 17.189949 17.208263 17.167133 17.202114 0 17.24244 164.0469@1.597995 16.544058 16.392939 15.571367 16.780924 16.662252 15.829078 15.983951 16.703362 16.576616 144.042@0.9239979 16.67772 16.53731 15.8586855 16.767744 16.686815 16.604393 16.84899 17.091198 16.885483 135.0569@1.4419959 0 15.880085 15.366493 17.01511 0 16.56336 15.965875 16.786283 0 106.0627@6.3969584 16.544512 16.991589 16.987852 16.83748 16.880648 16.69489 16.47223 16.441858 16.244179 132.024@1.3309964:1 16.884289 16.779346 16.232946 16.84191 16.980553 16.887375 16.40544 16.837381 16.896593 194.1152@3.662981 19.92304 20.09214 19.98251 20.00031 19.962368 20.029848 20.101114 20.095692 19.55795 196.093@0.88399804 16.291136 15.778206 16.626692 15.95422 16.758406 16.831827 15.637558 16.065163 16.846996 164.0469@1.4149958 16.973944 16.697538 16.193525 16.379345 16.959572 16.316706 16.563763 16.85985 16.958904 168.0871@0.8549981 16.207663 16.23019 15.901927 15.870605 16.229027 16.533787 16.445015 16.716887 16.68691 647.3701@5.6255207 12.38694 12.041317 0 12.304921 12.434628 11.35975 0 0 0 187.0606@3.381984 16.495388 16.385408 15.716685 16.453463 16.531672 16.2824 16.151869 16.585388 16.508013 84.022@0.92099786 17.235865 17.08594 16.658909 17.299225 17.314566 17.215229 17.224115 17.438004 17.385542 194.115@3.662981:3 19.92304 20.09214 20.03197 19.956251 19.964659 20.058006 20.092068 20.058546 19.55795 C29 H54 N10 O11 16.673391 16.326464 15.228029 16.619274 16.62501 15.903859 14.914432 15.467287 15.370176 181.0733@1.416996 17.244633 16.966099 16.254179 16.669163 17.148844 16.365656 16.794796 17.285854 17.223248 677.3227@12.864966 13.893775 13.47978 12.137311 0 14.72707 11.645208 14.328606 12.702605 16.579464 150.0888@3.1859848 15.847644 16.323214 15.833261 15.704066 16.094305 16.477062 15.978018 16.226883 16.354353 162.0527@0.9239979 16.057104 15.963483 15.267518 16.166634 16.09383 16.037312 16.292572 16.45441 16.261562 131.0942@1.7829942:2 18.064064 18.018303 17.034079 18.267252 18.26883 18.063864 17.710087 18.345999 18.585503 153.0762@2.2149916 17.079142 17.726856 16.062342 17.812277 17.759491 17.672487 17.60114 17.270523 0 147.0541@0.91999793 16.426052 16.29516 15.902045 16.334116 16.310009 16.265633 16.129404 16.403011 16.320942 86.0189@1.3309964 16.221493 16.12119 15.552369 16.117096 16.321188 16.222889 15.628446 16.142786 16.15369 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) 16.367243 16.125595 15.049763 16.324305 16.367569 15.713493 14.698161 15.195104 15.090196 921.0025@13.44397 14.553928 14.507423 0 14.636794 14.564388 15.711721 14.268761 14.524726 14.5540495 101.0477@0.91999793 16.324865 16.121431 15.950875 16.289856 16.357672 16.292969 16.183208 16.306614 16.365091 390.2757@14.080983 14.893728 14.882308 14.843185 14.787137 15.109546 15.011314 15.058035 14.804988 15.89342 85.0894@1.7829942 18.753752 19.031134 17.837234 19.027487 19.035461 19.11575 18.514189 19.136023 19.278477 88.0525@3.6639812:1 16.828222 16.908358 16.83865 16.68583 16.998646 16.72286 16.921318 16.883596 13.754366 83.0373@1.3309964 15.934175 16.1631 15.974079 15.899404 16.216179 16.15074 15.057992 15.429079 15.395099 88.0525@6.3969584 15.72502 16.237024 16.15159 16.036774 16.029266 15.831208 15.61013 15.613559 15.365468 203.0552@1.4149958 15.953673 15.6942215 14.781104 15.731425 15.741915 14.81923 15.507732 16.17186 15.88879 215.915@0.8549981 16.019852 15.975624 15.900348 16.013866 16.0507 16.005075 15.911742 16.04791 16.058477 515.293@5.0649695 15.732274 15.394328 14.186579 15.696751 15.663947 14.889647 14.205717 14.699518 14.61189 203.0553@1.5989947 15.232945 15.100129 14.347484 15.209034 15.223324 14.540188 15.007028 15.8846 15.475227 225.944@0.84699816 15.986664 15.994331 15.989527 16.00891 15.9052925 15.889836 16.033875 16.064552 16.000374 922.0044@0.81999826 17.060833 15.255139 15.671817 14.895386 17.006687 17.34472 16.108892 16.317995 17.205536 C24 H47 N21 O4 15.747746 15.961133 14.802769 15.504819 15.510579 15.1642 13.676618 14.204342 14.072635 921.0025@12.085952 0 0 0 0 0 13.485452 14.719282 0 13.999472 390.0938@0.9199979 14.220831 14.683159 11.37992 14.462438 13.579198 13.042515 15.103247 15.792078 13.897752 59.0379@1.0064962 0 0 0 0 0 0 0 0 16.692724 > limit 15.854673 15.58461 14.715372 15.810772 15.897515 15.394463 14.272702 14.808864 14.796952 164.047@1.597995 16.544058 16.394278 15.689779 16.780924 16.662252 15.824188 15.983951 16.704578 16.576616 286.2139@12.4559555 14.9951935 15.422918 15.292717 15.433683 15.213294 15.022801 15.192639 15.766218 14.91331 97.9684@0.81199825 13.786066 13.421013 14.627875 13.322914 14.096469 15.656006 13.416533 13.29117 14.407799 296.1465@4.268976 15.665835 15.662112 15.142546 15.568698 15.705794 15.664891 14.966505 15.318896 15.337866 142.025@1.6849946 0 0 0 0 14.456034 14.911532 15.671375 15.315114 0 958.9561@0.8639981 14.5786085 14.669826 15.421243 14.240195 14.6933775 14.7257395 15.026913 14.440675 14.811776 226.0714@3.9279788 15.412008 15.297418 14.2028885 15.43515 15.553899 15.170589 14.989217 15.580583 15.487935 56.0265@0.91999793 15.518745 15.520404 15.060442 15.463971 15.539735 15.406935 15.41518 15.655195 15.700629 783.4804@5.992962 15.513882 15.566352 15.002068 15.434464 15.585344 15.632427 14.384244 14.773036 14.611428 83.0371@0.6969986 16.267445 16.014805 16.03142 15.98355 16.170277 15.312033 15.770819 15.972666 16.138931 252.1202@3.9569788 15.531991 15.596684 15.121008 15.407167 15.5653105 15.550055 14.860068 15.193102 15.192717 146.1051@0.8379982 15.494074 15.550176 14.854479 15.572848 15.428131 15.336751 15.411146 15.6458 15.467191 454.24@4.889971 15.36854 15.021717 13.852628 15.312316 15.299387 14.645996 13.898979 14.495729 14.37843 151.0243@0.91099787 15.636597 15.606984 14.482052 15.962715 15.689398 15.614854 16.140589 16.48388 15.905081 340.1722@4.532974 15.348797 15.338632 14.763315 15.304994 15.413429 15.317236 14.569856 14.980453 15.047848 131.0577@0.91299796 15.566411 15.458567 15.189901 15.469738 15.461384 15.408495 15.440544 15.603308 15.53269 358.3073@13.614971 13.63481 12.670435 11.312883 0 14.142187 12.637304 14.373001 11.888363 15.179403 129.985@0.7889982 14.094985 13.006677 15.462214 13.619187 14.733015 15.110849 13.308055 12.212193 14.954197 117.1148@2.9239872 16.104189 16.194315 15.525308 16.097744 15.013104 15.079235 15.463971 16.495388 16.162588 C18 H10 N O15 S 15.0070715 14.814733 13.983795 14.716605 14.675184 14.378837 12.589886 12.991521 13.118941 408.104@0.9249978 14.158846 14.514899 11.880348 14.385189 13.692288 13.292609 14.812529 15.196602 13.863895 132.0781@3.662981:1 16.064806 15.880588 16.000595 15.951604 15.944392 16.049126 15.942652 15.943522 15.711989 155.0693@0.894998 15.025442 15.179521 14.8161335 15.014892 14.7911625 14.870509 15.4098215 15.2715 14.868822 88.0523@4.0239797 14.736138 14.839105 14.770199 14.780284 14.959549 14.810421 14.63753 14.851017 14.653348 142.0251@1.1859971 14.978933 15.728212 15.131898 13.953559 14.984196 14.9123745 16.174458 14.917791 16.010944 126.0314@0.9239979 14.961178 14.858563 14.235491 15.07669 15.10021 14.905763 15.060738 15.322914 15.165888 C14 H37 N14 O6 15.055494 14.99037 14.100662 14.910596 14.935763 14.260993 12.606636 13.189824 13.183945 375.2512@9.803944 14.98375 14.937696 14.305492 15.014979 14.971185 14.45783 14.054604 14.5398855 14.174613 C16 H6 N O14 S 15.117278 14.924674 13.870847 14.91891 14.902941 14.22498 0 13.271901 0 106.0624@1.5599952 14.821874 15.066846 0 16.373358 15.350904 15.251889 15.658881 15.654916 16.175257 135.0555@1.4429959 16.360847 16.272648 15.545598 0 16.456387 16.83753 0 16.878279 0 88.0525@3.1869848:1 14.750393 15.015545 14.790755 14.667832 14.902375 15.226638 14.626222 14.998282 14.754156 408.1785@3.9279788 14.625594 14.4618 13.019765 14.733756 14.922073 14.473515 13.947638 14.799584 14.703309 134.0934@3.9119794 13.63481 14.008429 14.392518 13.414157 13.96434 15.239411 14.197601 14.107544 14.25333 56.0631@6.3969545 14.748455 15.147364 0 15.001232 15.036732 14.831901 14.652173 14.639284 0 118.0405@1.597995 14.889552 14.71789 13.9151325 15.052737 14.985931 0 14.18379 14.87378 0 100.0886@6.3969584 14.665891 15.182627 15.126059 15.002068 14.947956 14.77453 14.647628 14.497228 14.323336 129.0424@1.5639951 15.017722 15.087877 14.845833 15.0560875 15.074642 14.925368 14.415874 14.717408 14.214319 119.0577@0.918998 15.017635 14.913451 14.374225 15.013366 15.021197 14.874309 14.909518 15.116872 15.178899 384.1986@4.7569723 14.696206 14.8025675 14.299352 14.694195 14.870172 14.817633 13.995061 14.353629 14.404676 159.0268@1.0119973 14.554948 14.605133 13.218411 14.684311 14.571279 14.237732 14.463078 15.034241 14.688796 448.3287@14.080983 14.425018 14.3952 14.404676 14.403345 14.373749 14.352112 14.499223 14.296916 15.11675 115.9696@0.78799844 13.592924 12.469642 15.051846 13.073472 14.23594 14.682502 12.954014 11.603627 14.522581 C10 H24 N3 O2 12.574357 12.344019 13.605943 14.9714985 13.228969 14.9091425 12.898602 13.814282 13.62411 366.2033@12.000953 14.707036 14.728664 14.742098 14.745674 14.808713 14.844019 14.759576 14.7650795 14.732115 153.0761@2.2109916 17.077755 17.726856 16.062342 17.812271 17.75793 17.672487 17.601131 16.889421 18.010916 275.1879@8.752945 14.6941395 14.739095 14.786269 14.738884 14.754992 14.7086525 14.793298 14.797206 14.647178 72.0215@0.91999793 14.916346 14.676233 14.157109 14.889789 14.910689 14.868052 14.76316 14.968171 14.918863 87.0684@0.98599756 13.064574 12.990991 12.873444 12.871905 14.105417 13.934152 0 13.814683 13.622853 135.0589@1.449996 16.344763 16.21843 15.62331 14.06019 0 0 0 15.593186 0 C10 H22 O4 14.527538 14.156083 13.75812 13.077484 13.405141 13.313874 14.631461 15.590616 15.8291025 72.0579@6.181999:1 0 0 0 0 0 0 0 15.193063 0 117.1147@1.5089952 15.226864 15.001496 14.592282 14.009653 14.558599 14.715533 14.297919 14.735186 14.45847 164.0471@1.4149958 16.968296 16.697538 16.193525 16.379328 16.959572 16.303139 16.563763 16.858126 16.959232 443.3711@13.185963 11.862637 12.570805 0 0 13.598168 12.75864 13.011228 11.994353 14.480916 68.027@0.9199978 14.7368765 14.609006 14.160266 14.7356615 14.788209 14.619303 14.560273 14.728133 14.732751 88.0525@3.1869848:2 14.770405 15.021674 14.790755 14.656202 14.874165 15.158729 14.598809 14.9964285 14.819282 407.3004@13.184962 11.80816 12.730895 0 0 13.599331 12.809567 13.0532465 12.158295 14.480979 279.1306@1.3279963 12.882453 12.51496 14.630381 0 11.718105 11.501837 13.887126 11.823367 0 283.3231@12.306954 14.614249 14.536915 14.521969 14.471676 14.591814 14.607214 14.612696 14.601654 14.566471 308.1208@0.94299835 13.020285 12.561766 0 11.534789 12.20793 11.940681 14.51576 12.61999 11.618385 410.2139@4.689973 14.749398 14.528698 13.495231 14.709299 14.720084 14.266859 13.517055 13.700223 13.958734 115.0633@0.894998 14.404475 14.443979 14.120156 14.370073 14.493731 14.395667 14.355419 14.555727 14.552368 88.0524@3.6639812:1 16.828222 16.906103 16.83865 16.68583 16.998646 16.833248 16.921469 16.885899 13.754366 526.6521@6.516955 14.616778 14.469261 13.750813 14.278812 14.384987 14.077316 12.061372 13.352044 12.7509165 278.1515@11.983953 13.803526 14.933322 14.894581 14.457701 14.132821 15.0561285 14.009653 15.543425 14.411644 55.0427@1.3299965 14.814281 14.679646 14.283449 14.675957 14.908814 14.629015 14.088292 14.388488 14.662835 208.0941@3.5729814 14.506493 14.617811 14.274305 14.451533 14.497914 14.660498 13.86998 14.18472 14.352734 142.0251@1.2969968 13.406737 13.193217 12.862444 13.957647 12.555308 12.872098 16.174458 13.961088 13.796446 534.2472@10.137943 14.139951 14.652565 14.148636 14.168281 14.369734 13.942423 14.106891 14.083479 14.428687 83.0375@0.6969986 16.267445 16.014805 16.03142 15.98355 16.170277 15.312033 15.770819 15.972666 16.138931 472.2563@10.137943 14.174458 14.671928 14.218639 14.141628 14.394798 14.022281 14.094655 14.140111 14.528027 452.1594@10.138942 14.245404 14.568134 14.085722 14.082399 14.240344 13.851944 14.113254 14.141708 14.45372 60.0044@1.3309959 14.470532 14.380462 13.832001 14.519144 14.605306 14.33553 0 14.387411 14.400745 396.2647@13.741976 13.791977 13.334972 12.686281 12.361121 13.810772 13.224455 13.934796 12.91476 14.376668 533.182@3.3829837 14.253921 14.10337 13.183791 14.404077 14.469579 14.217579 13.863025 14.391512 14.349143 88.0524@3.6639812:2 16.828222 16.906162 16.83865 16.68583 16.998646 16.72286 16.920225 16.883596 13.754366 210.1612@8.767945:1 12.820976 13.833186 13.247334 13.059683 13.843332 15.56644 13.19691 14.158846 13.964251 224.141@9.099946 14.434889 14.349143 14.397608 14.289083 14.321364 14.360847 14.526927 14.447342 14.420026 142.025@1.1779968 14.978933 15.728212 15.131898 14.429798 14.984196 15.943088 16.174458 14.939717 16.010944 287.2819@9.896944 14.363245 14.164515 14.246445 14.251925 14.138992 14.214622 14.431236 14.303424 14.197524 109.0013@0.8069982 14.193987 13.957647 13.753113 13.844118 14.118455 14.444367 13.683981 14.040375 14.239002 278.1515@11.943953 13.388152 14.933322 14.894581 13.963618 13.616549 15.057949 13.922677 15.539462 13.922119 86.0376@0.9239979 14.207396 14.035573 13.431497 14.250076 14.226487 14.199596 14.30071 14.54031 14.366732 445.2509@4.954971 14.199365 14.212496 13.696642 14.106154 14.211659 14.257388 13.271171 13.719069 13.81998 72.0579@4.2099752 0 0 0 14.479969 0 0 0 0 0 315.1801@8.752945 14.309903 14.246222 14.357001 14.259082 14.263195 14.237433 14.34138 14.329516 14.242504 958.955@0.8629981 14.523377 14.669826 15.417458 14.240195 14.6933775 11.649256 15.122221 14.440675 14.788667 150.0888@3.3249843 14.228368 14.6132145 14.135068 14.145375 14.169456 15.01959 14.975847 11.95165 14.785555 198.1617@12.4559555 13.726749 13.947088 14.001057 14.097785 13.830613 13.706496 13.876326 14.408329 13.617582 99.1045@1.284996 0 12.823368 0 14.050784 13.109504 13.096056 0 14.22709 12.617007 163.1355@5.2339673:1 15.073178 14.967092 14.607388 14.343602 15.318613 15.04938 14.91083 15.275324 15.767434 511.9772@6.385952 14.35018 13.897278 12.842547 13.914478 13.987531 13.298492 11.719389 12.23302 0 239.9594@0.8459982 14.324391 14.378701 14.3706875 14.368643 14.283305 14.252813 14.4397 14.443072 14.378023 132.0782@4.0259786 14.148 14.143941 14.14641 14.255324 14.254955 14.391377 14.03746 14.038062 14.027992 C14 H37 N14 O6 nullnullnull 6.3409514 14.395601 14.209148 13.0168085 13.898602 13.993027 13.293902 0 12.331198 12.304352 797.4596@5.416962 15.359989 15.362149 14.601422 15.193988 15.2388525 15.249484 0 14.3401985 14.098854 129.0789@0.8369983 14.1661625 14.3096895 13.498475 14.3257265 14.13659 14.023754 14.1325 14.357896 14.191908 (-)-11-hydroxy-9,10-dihydrojasmonic acid 0 0 0 13.448761 0 0 11.427836 14.327833 13.394463 83.0735@0.8369983 14.35156 14.35604 13.682884 14.286631 14.208234 14.112277 14.093336 14.400146 14.316847 69.0584@0.89199805 14.211888 14.193064 13.866217 14.052058 14.292178 14.173599 14.030753 14.329095 14.206404 443.3712@13.273964 11.587309 12.718533 0 0 13.584375 12.850968 13.06945 11.582141 14.355833 134.0936@3.7729802 12.399011 12.746724 13.562362 12.794821 13.088954 13.746095 13.018547 12.839204 12.749451 132.0239@1.4969957 14.205259 14.118455 13.509032 14.37843 14.490601 14.15078 13.814482 13.941415 14.169534 266.1644@11.415948 13.138752 12.891214 13.109341 12.641826 14.069282 13.090775 13.589767 14.17851 13.968937 942.9814@0.8379982 12.896333 12.843528 13.415478 12.205793 12.201818 13.251631 13.082648 13.423247 13.082315 541.3273@6.5569544 14.114963 14.954288 13.50395 14.714514 14.722754 13.747564 11.683872 13.1062355 13.081817 109.0633@0.894998 13.671431 13.849014 13.37164 13.68014 13.309334 13.369461 14.129604 13.869691 13.371913 431.23@1.9389932 13.280481 13.270149 0 13.649032 13.554709 13.373545 13.145136 13.7029295 14.929305 234.1252@10.085943 14.283234 14.244289 14.2285185 14.309477 14.275834 14.21356 14.175472 14.165142 13.954832 177.0508@0.861998 14.179753 14.094738 14.497416 13.580611 14.157978 14.551708 14.503639 14.474847 14.578256 223.0858@0.93599784 13.610448 13.074476 13.316848 13.573055 13.8701725 13.913544 13.247482 13.018547 14.165692 106.0419@3.381984 13.977459 13.887602 13.15861 14.041145 14.054858 13.9098 13.55351 13.938936 13.886077 190.1562@8.263947 13.643631 14.112928 14.131857 14.142666 14.224755 14.095232 13.743994 13.916065 13.527477 287.2815@10.122943 14.034369 14.1147995 13.98602 14.072552 14.025053 13.9837055 14.104025 14.05418 14.06078 228.0414@0.92499775 13.6976185 13.886554 0 13.803526 13.43515 13.022888 13.868727 14.065164 13.509651 73.0892@1.1949966 12.844509 12.899168 12.617697 13.349558 13.252073 13.652284 0 13.759367 13.29045 395.3862@14.341989 11.534303 12.749451 0 0 13.380461 13.022021 12.724513 12.655977 13.887981 227.188@8.769947 13.614134 14.5398245 14.463971 13.913075 14.546534 16.212801 13.94233 14.843969 14.693051 326.0436@0.8549981 13.375311 13.345266 13.212497 12.927963 13.234668 13.694684 13.86438 14.056723 13.953924 83.0372@1.5589947 13.709407 13.869112 13.403678 13.773242 14.428361 13.671431 13.059344 13.284969 12.897846 132.0973@2.2149916 14.2522955 15.165535 15.093211 16.100662 16.182297 15.97938 15.542972 16.21244 014.616778 13.828732 13.757807 14.305492 14.438792 14.077316 12.061372 12.591522 12.7509165 86.0924@2.2139904 16.23276 15.882475 0 16.260424 16.381222 16.161348 0 16.379818 16.363485 191.0174@0.904998 14.176952 14.130249 13.275105 14.108442 14.167182 13.880731 13.619532 14.14099 13.99161 C10 H24 N5 O3 14.289515 15.315432 14.258198 15.4537525 15.548701 15.253552 15.26814 15.762382 15.67838 88.0524@4.0239797 14.737037 14.839105 14.775817 14.780284 14.955649 14.805038 14.63753 14.851017 14.653348 88.0524@3.6639812:3 16.83404 16.906622 16.840078 16.683418 16.98642 16.72286 16.920225 16.888422 12.219168 942.9824@1.194997 12.842547 12.820178 13.10099 12.357552 14.164828 11.511753 14.914011 13.888457 12.106564 227.1878@8.769947 13.614134 14.59718 14.494418 13.923698 14.574061 16.310186 13.94233 14.892543 14.741731 284.1705@2.2139914 14.721046 15.210671 14.240941 15.334239 14.559436 15.139191 15.178471 15.653909 0 414.2043@10.562944 13.0183735 14.064826 12.977101 13.612984 13.193679 12.63753 12.943248 13.0329075 13.493855 113.0822@4.4339743 0 14.01437 13.18441 14.415015 0 14.308482 0 13.831109 13.548701 383.1358@1.0129976 13.832495 13.641375 13.435279 13.746934 13.820179 13.822271 13.815483 13.862928 13.988685 153.0762@2.2049916 16.377804 17.726856 15.445273 16.22451 17.749071 17.672487 17.601097 16.889421 18.010916 907.5416@12.439958 14.127592 14.098362 14.07322 14.030064 14.059429 14.065752 14.112277 14.09581 14.067939 101.0477@1.3309964 13.850773 13.734075 13.25547 13.890928 14.010791 13.829029 13.287423 13.870365 13.73978 863.516@12.457957 14.112195 14.088706 14.001848 13.972261 14.055113 13.986554 14.072132 14.10926 13.9382925 210.1612@8.767945:2 12.820976 13.833186 13.24674 13.059683 13.843332 15.56644 13.19691 14.158846 13.964251 195.1184@3.662981 16.402695 0 16.447487 0 16.389816 16.533237 16.546804 16.592691 16.539158 133.1097@1.3349962 13.414025 13.494356 12.659103 13.120885 12.6726465 12.58684 13.925369 12.608485 13.729727 951.5675@12.422957 14.00343 13.896995 13.943797 13.914572 14.028252 14.0043955 14.013323 14.003606 14.036345 165.0458@0.94499785 13.042343 13.283668 12.820378 12.81958 13.124445 13.467987 13.883598 13.882452 13.888363 C10 H22 O4 nullnullnull 6.1829634 14.527538 14.156083 13.75812 13.077484 13.405141 13.313874 14.631461 15.590616 15.8291025 130.0416@3.3829837 13.80655 13.726538 13.049337 13.848134 13.914852 13.659438 13.34942 13.821874 13.830021 679.4155@7.220953 13.847448 13.7509165 13.787801 13.747249 13.773345 13.801102 13.8253565 13.851652 13.81988 > limit nullnullnull 1.1659971 12.109505 13.287568 13.727601 0 13.771284 0 12.061708 12.622051 14.926249 541.3271@6.547956 13.785146 14.954288 12.849013 14.714514 14.722754 13.045076 11.683872 13.1062355 13.081817 366.1882@4.456974 13.943339 13.846471 13.068779 13.979515 13.984241 13.706388 13.009129 13.647907 13.500343 157.1462@9.002944 13.75238 13.861669 13.829425 13.878626 13.878722 13.748717 13.772005 13.996826 13.864767 88.0525@3.6639812:2 16.83404 16.906162 16.843246 16.68583 16.998646 16.72286 16.920225 16.888422 13.754366 489.277@5.129969 13.544964 13.462886 13.047805 13.469133 13.662558 13.702282 12.773963 13.030496 13.161604 370.3062@14.113982 13.847351 13.829722 13.730682 13.630267 13.731107 13.828434 13.88054 13.761551 13.90407 225.9439@0.84699816 15.986664 15.994331 15.989527 16.00891 15.9052925 15.889836 16.033875 16.064552 16.000374 362.1462@1.5989947 13.102304 12.809365 12.112113 13.187198 13.025312 11.914011 12.701089 13.586136 13.126866 803.4796@11.776951 14.120886 14.236314 14.272994 14.124848 14.202431 14.269566 14.19468 14.245479 14.176641 250.12@10.370945 13.612408 13.671209 13.765389 13.844412 13.731001 13.547135 13.937466 13.755409 13.817883 635.389@7.152952 13.763835 13.682775 13.668885 13.609294 13.583553 13.666001 13.853504 13.685078 13.667111 591.3638@7.0789533 13.597819 13.763108 13.770457 13.644758 13.596772 13.609063 13.696207 13.707144 13.598286 847.5054@11.75495 14.21523 14.287424 14.192832 14.17781 14.245775 14.234669 14.213029 14.218412 14.187429 995.5942@12.399955 13.68025 13.765597 13.68014 13.6786 13.836148 13.784942 13.790756 13.840286 13.68661 132.0781@3.662981:2 16.070728 15.880588 16.000595 15.970712 15.944392 16.049126 15.942447 15.94597 15.711989 C14 H37 N14 O6 nullnullnull 6.3409514 :0 14.394864 14.209148 13.0168085 13.898602 13.992849 13.29304 0 12.331198 12.304352 385.137@0.92299783 12.940864 12.931846 0 13.145773 12.72366 12.432281 13.294909 13.604552 13.033251 110.1092@12.4559555 13.000527 13.47624 13.362081 13.519636 13.341658 13.092262 13.0455885 13.787596 12.965243 142.025@1.2969968 13.406737 13.193217 12.862444 13.957647 12.555308 12.872098 16.174458 13.961088 13.796446 216.097@3.6639812 16.643827 16.652817 16.304956 16.533907 16.30656 16.37419 16.49905 16.354198 16.407549 362.1465@1.4179957 13.409523 13.057992 11.652397 12.756972 13.222644 12.052228 12.917372 13.565817 13.509032 213.2447@10.079943 13.748821 13.741678 13.827442 13.814482 13.819281 13.723127 13.815884 13.871328 13.840385 416.0906@0.9299977 13.009829 13.182394 0 13.321647 12.268542 11.7657 13.57672 13.138112 12.60964 141.9313@0.8379982 13.716069 13.786576 13.66955 13.66367 13.509651 0 13.047976 13.15371 13.336646 C10 H22 O4 nullnullnull 6.1829634 :1 14.527538 14.165064 13.75812 13.077484 13.405141 13.313874 14.631461 15.590616 15.8291025 72.0579@6.1819825 0 0 0 0 0 0 0 15.185031 0 547.3377@6.9959536 13.697945 13.739148 13.624681 13.640133 13.622853 13.632541 13.72526 13.672316 13.733122 157.0287@1.5739954 11.727069 12.304636 11.296343 12.666668 11.822969 12.365501 12.512987 14.097291 13.534303 759.4539@11.793949 14.075896 14.093664 14.100826 13.995325 14.0682745 14.084061 14.13274 14.104107 14.078817 819.49@12.477956 13.829127 13.771387 13.8157835 13.727921 13.753218 13.793603 13.787393 13.832396 13.914759 627.1862@13.675973 12.83111 12.876325 12.693269 12.749031 12.864766 13.101319 12.790145 12.775817 12.800091 891.5317@11.735949:1 14.080069 14.036345 14.119428 14.084144 14.041232 14.031614 14.028597 14.127913 14.084892 238.1413@4.027978 19.146557 19.18549 19.134165 19.113104 19.156189 19.302351 19.084616 19.129078 19.145948 390.2741@14.081982 14.9659195 14.767047 14.739201 14.662445 14.984419 14.92342 14.899828 14.752328 15.6814575 903.6842@14.518994 13.662779 13.663892 13.653181 13.707035 13.655418 13.629583 13.739254 13.735239 13.768702 150.0887@3.3239837 14.198522 14.5598545 14.115693 12.284535 14.533695 14.985708 14.919422 15.022282 14.722219 287.281@9.559943 13.223549 13.697836 13.394596 13.2526655 13.132982 13.236464 13.316422 13.280771 13.270441 117.115@1.5089952 15.226864 15.001496 14.592282 14.009653 14.011577 14.715533 14.297919 14.735186 14.45847 859.657@14.550989 13.595258 13.615055 13.707358 13.638436 13.568074 13.6343565 13.625481 13.531869 13.677279 157.0245@1.5739954 11.727069 12.304636 11.296343 12.660219 11.822969 12.365501 12.512987 14.097291 13.534303 651.4905@13.494971 13.378159 13.386132 13.566053 13.421013 13.517424 13.514098 13.625138 13.570211 13.92119 431.23@2.2139914 14.855988 14.716927 13.731743 14.844901 14.923235 14.713065 14.590704 13.675626 14.929305 218.1873@11.063946 12.001408 12.206404 12.335112 13.037204 12.321364 12.066762 12.289443 13.576602 12.497354 503.3119@6.9049554 13.532355 13.5799055 13.45134 13.582025 13.554468 13.553868 13.631404 13.580495 13.547497 942.9825@1.2959964 12.842547 12.023754 13.076649 12.806751 14.342353 11.511753 12.861475 0 12.106564 330.1567@3.3829837 13.312457 13.1130905 12.475226 13.187661 13.309902 13.063732 12.739992 13.317977 13.20197 958.957@1.2929969 13.052908 0 13.307628 0 13.629128 0 11.500842 0 11.49085 260.1029@8.411945 13.077316 12.815183 13.224605 12.943065 13.0868 13.481295 12.859729 12.932031 12.996297 947.7076@14.486992 13.291889 13.447341 13.469895 13.506185 13.487463 13.531382 13.6033945 13.545447 13.363177 243.1826@7.806948 13.292465 13.247631 13.316706 13.259743 13.299494 13.396472 13.3356695 13.420223 13.407799 177.0992@4.4269743 0 0 0 0 0 0 0 13.466077 0 135.0673@5.0729694 13.208082 13.500469 13.40886 13.071463 13.107871 12.921284 12.486333 12.745463 12.718533 431.2301@1.7849936 13.055114 12.766736 0 12.870172 13.186115 12.831702 12.44035 13.359612 13.692834 658.4733@14.272985 14.755827 14.78223 14.4561615 14.769683 14.550325 14.379107 14.516192 14.4637165 14.411776 431.2298@2.2159915 14.855988 14.716927 13.731743 14.844901 14.923235 14.713065 14.590704 14.07054 0 701.2044@14.303986 12.529675 12.6893425 12.591757 12.512247 12.560811 12.894249 12.593157 12.52821 12.587074 86.0926@2.2139904 16.232777 15.882475 0 16.260424 16.381222 16.161348 0 16.3797 0 88.0523@3.6639812 16.832037 16.908358 16.83865 16.68583 16.998646 16.833248 16.920225 16.885899 13.754366 498.1993@1.0129976 12.962715 12.814782 12.473452 12.8965225 12.935902 12.979604 13.041489 13.096385 13.109504 414.2043@10.292944 12.531625 13.667111 12.611486 13.1339445 12.599913 12.273795 12.645433 12.46786 12.881114 216.0983@6.0159607 12.62251 12.654636 12.794213 13.276706 12.712956 13.043027 13.009479 13.631518 13.315008 539.3211@5.814965 14.405407 14.114963 12.882453 14.180452 14.19737 13.370824 12.449408 12.766322 12.708221 815.6319@14.582996 13.522582 13.414685 13.43567 13.479402 13.523071 13.381679 13.47624 13.377346 13.420618 C33 H57 N3 O11 14.6907625 14.496729 13.1710205 14.501402 14.633677 13.491478 12.259744 12.718961 12.5157 935.5594@11.718949 13.767771 13.75123 13.828137 13.665336 13.793603 13.739464 13.792078 13.791773 13.761135 695.5171@13.47597 13.466587 13.367004 13.310187 13.371097 13.488594 13.416006 13.4447565 13.389631 13.76124 389.1822@1.2479967 13.0168085 12.958371 12.283378 12.9307375 13.073808 12.906515 13.00387 13.220226 13.086468 723.4423@7.2859516 13.171802 13.314442 13.216897 13.333295 13.178042 13.235116 13.210824 13.221739 13.302639 364.2091@6.9279537 12.2179575 12.384513 12.133463 12.350663 12.610563 13.1430645 12.841762 13.248224 13.273942 426.1433@0.8559985 12.23362 12.195988 11.702606 0 12.212496 12.900112 12.7929945 13.151493 13.183636 376.2202@13.135966 13.674082 13.45237 13.391109 13.4338455 13.609179 13.392855 13.553868 13.439571 13.4382715 134.0936@4.206976 12.345128 12.302639 11.590587 14.105336 13.367825 11.927408 11.923698 14.054944 13.000175 958.956@1.1499969 12.109505 12.786474 13.727601 0 13.771284 0 0 12.6530695 14.926249 311.3539@12.962964 13.577547 13.604206 13.567244 13.428099 13.526744 13.541823 13.499348 13.423117 13.543033 282.1673@4.3189754 18.890944 18.94498 18.837593 18.89382 18.934706 19.123495 18.72806 18.939363 18.83493 958.9563@0.55999905 15.356521 14.374632 15.185805 0 15.286919 11.751126 12.183325 15.369052 15.712365 88.0525@4.3199754 12.784635 12.550025 12.227615 12.562481 12.772521 12.652173 12.327272 12.355076 12.295769 459.2845@6.803957 12.964521 13.039433 12.9501915 12.95801 12.942331 12.9939995 12.939947 13.207472 12.981746 225.1724@7.8079486 12.790348 12.893681 12.932215 12.999471 12.909893 13.149113 12.912141 12.998414 13.066594 775.4641@12.497956 13.420618 13.381001 13.393524 13.4288845 13.407799 13.454299 13.493605 13.425478 13.513358 171.0325@1.3349962 12.84647 12.783407 12.178354 12.867473 12.814182 12.941781 13.02098 13.287712 13.186424 1039.6189@12.3829565 13.203195 13.082648 13.260037 13.292609 13.303067 13.2146225 13.203959 13.217049 13.291027 72.0579@6.181999:2 0 0 0 0 0 0 0 15.193063 0 349.0984@0.91299796 12.871327 12.878626 11.51422 12.803324 12.778898 12.406736 12.627762 13.231221 12.763834 607.464@13.517973 12.952742 13.093748 13.00843 13.097373 13.051038 13.162391 13.11195 13.16632 13.532964 592.433@14.346985 14.535701 14.4785795 14.5650425 14.45076 14.40594 14.44009 14.566828 14.481296 14.486206 583.3477@5.950962 14.6548605 14.2034235 13.150699 14.515638 14.515084 13.512124 12.595957 13.127833 13.08298 715.4271@11.81195 13.778591 13.728771 13.93046 13.799483 13.770871 13.79756 13.827641 13.814683 13.726749 163.1355@5.2339673:2 15.073178 14.886316 14.607388 14.343602 15.425281 15.04938 14.91083 15.275324 15.767434 PE(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) 13.330917 13.392586 12.907267 13.225207 13.533694 13.36071 0 12.588715 0 533.3028@5.286968 12.7870865 12.929073 12.361396 12.662223 12.914572 12.987797 12.128961 12.389361 12.494606 212.0671@0.8799981 12.364681 11.949098 13.276125 11.920726 12.890644 13.100169 11.871521 12.096056 12.958915 431.2295@2.2149916:1 14.855988 14.716927 13.731743 14.844901 14.923235 14.713065 14.590704 11.681678 14.929305 210.0887@6.816956 12.705417 12.749869 12.9128895 12.694794 12.764664 13.020633 12.6926155 12.720885 13.065921 274.0902@1.0119972 12.63934 12.664892 0 12.74273 12.695011 12.189207 12.621365 13.266347 12.766115 88.0526@3.6639812 16.833235 16.906103 16.83865 16.68583 16.998646 16.72286 16.920225 16.87503 13.754366 431.2296@2.2149916 14.855988 14.716927 13.731743 14.844901 14.923235 14.713065 14.590704 11.681678 14.929305 739.5422@13.45597 12.877092 12.888933 12.90181 12.884361 12.814583 12.756972 13.108197 12.969206 13.352319 315.3129@11.154945 12.964341 12.928333 12.781975 12.909706 12.961449 12.998942 12.988152 12.9547415 13.044224 425.2607@7.0459538 11.953105 12.195988 11.759889 12.2473345 12.475226 12.858175 12.446825 12.928518 12.859729 771.6053@14.620994 13.186732 13.1851845 13.255323 13.222644 13.3751745 13.18441 13.299494 13.2730665 13.318967 114.104@8.263943 12.410717 12.7844305 12.721526 12.888554 12.968307 0 0 12.806348 0 336.1632@0.91299814 11.424167 11.421539 12.979961 0 0 0 12.78218 0 0 577.145@3.3839815 12.626165 12.478517 0 12.912703 12.91849 12.662891 12.646109 13.170394 13.0741415 null 5.4129663 13.704444 13.617582 12.865927 13.629016 13.654077 12.369051 0 12.325306 12.145295 216.0968@3.6639812 16.348816 16.652817 16.308071 16.24254 16.374767 16.360556 16.49905 16.354198 16.43546 266.1363@4.7819715 0 0 0 11.954559 0 0 0 12.969926 0 553.167@13.169967 12.526255 12.403011 12.398477 12.34263 12.462757 12.534546 12.565816 12.368234 12.496105 991.734@14.455989 13.126705 13.1947565 13.084145 13.119589 13.18534 13.0235815 13.244959 13.095891 13.175394 453.2111@2.2139914 14.092756 13.96163 13.172584 14.028252 14.024966 13.859438 13.948185 14.34277 0 148.0158@11.984949 13.480412 13.551348 13.443461 13.463268 13.742941 13.60548 13.747668 14.206404 13.993822 314.1149@10.5959425 12.747774 12.576248 12.606174 12.519881 12.589417 12.509528 12.657988 12.697837 13.098196 452.1601@10.292943 11.834867 12.8626375 11.778078 12.293471 11.761551 0 11.810169 11.674191 12.193832 158.0839@3.9279788 12.6339035 12.370415 11.697836 12.62251 12.602002 12.670214 12.172427 12.719816 12.720244 222.1112@4.4339743 0 0 0 12.234219 0 0 0 13.089285 0 563.437@13.537971 12.084144 12.212193 12.489346 12.381543 12.479023 12.343741 12.3963375 12.644757 13.090608 134.0935@3.7719803 12.385593 12.746514 13.280335 12.303209 12.990282 13.745884 13.007728 12.8386135 12.984596 958.9559@1.1609967 13.052908 0 13.307628 11.751963 13.629128 0 14.699736 12.196294 11.367961 431.2296@2.2129917 14.855988 14.716927 13.731743 13.649032 14.923235 14.713065 14.590704 15.035143 14.929305 132.0966@1.9369932 14.578196 14.23392 13.530772 15.448826 14.626793 14.496167 14.192062 15.563167 14.907031 431.2295@2.2139914 14.855988 14.716927 13.731743 14.844901 14.923235 14.713065 14.590704 15.035143 14.929305 320.1823@6.7849545 11.778899 11.923327 11.481295 12.019243 12.216746 12.654189 12.391781 12.997179 12.77561 727.5789@14.654993 13.073808 13.115044 12.938661 12.923513 12.994352 13.063058 13.116019 13.179443 13.04029 C10 H22 O4 nullnullnull 6.1829634 :2 14.527538 14.156083 13.75812 13.077484 13.390304 13.313874 14.631461 15.590616 15.8291025 342.1479@11.6699505 12.95365 12.861669 13.886172 12.86128 13.803324 12.953287 12.898224 13.944254 12.818583 469.2873@7.144951 11.54593 11.816983 0 11.824959 11.863025 12.36796 12.039604 12.5992155 12.481296 419.3235@13.027966 12.751125 12.753426 12.725579 12.711021 12.78484 12.761344 12.837234 12.745674 12.789534 568.3245@5.9799614 14.775867 14.598169 13.3592005 14.45237 14.615573 14.054604 0 13.005624 13.033767 671.4015@11.833948 13.389766 13.510269 13.288722 13.328534 13.334693 13.5387945 13.409391 13.344296 13.394061 C16 H41 N14 O7 13.839106 14.954288 12.849013 14.714514 14.722754 13.045076 11.683872 12.332876 13.081817 157.0844@0.89499813 12.665337 12.631859 12.192601 12.651277 12.619533 0 12.605943 12.777872 12.74294 979.5833@11.69795 13.127833 12.960363 13.078484 13.096056 13.114556 12.783407 13.069954 13.132821 13.1841 958.9564@1.1499969 12.109505 13.186269 13.727601 0 13.771284 0 0 12.602931 14.926249 111.0296@0.89699787 12.626849 12.608254 12.084808 12.693922 12.787902 12.793197 12.108198 12.655308 12.636172 310.177@9.681941 12.638209 12.718319 12.552909 12.599913 12.701523 12.580494 12.6717615 12.729621 12.653294 368.1027@3.3859825 11.733863 11.587777 0 12.001057 12.250002 11.807757 11.394463 12.007028 12.131214 204.0784@11.984949 12.694357 12.453271 12.608024 13.137151 12.335948 12.908956 12.916066 12.73365 13.118616 431.2299@2.2159915 14.855988 14.716927 13.731743 14.844901 14.923235 14.713065 14.590704 14.07054 0 452.16@10.561938 11.616549 12.623881 11.317978 11.962173 11.407268 0 11.655978 11.856426 12.198751 150.0889@3.3249843 14.198522 14.5598545 14.115693 12.284535 14.0785675 14.732115 14.919422 15.022282 14.722219 431.2299@2.0699923 14.855988 14.716927 0 13.649032 13.554709 14.713065 13.145136 13.675626 14.929305 457.3763@14.338987 0 11.534789 0 0 12.079485 11.710376 11.625253 11.292321 12.567243 683.5544@14.6939945 12.751125 12.778282 12.854479 12.732591 12.788311 12.642728 12.867858 12.651052 12.754887 132.0785@3.662981 16.073221 15.880588 15.998039 15.94462 15.942789 16.049126 15.941025 15.9424 15.711989 411.2452@6.507956 11.671984 11.952013 11.611025 11.697401 11.950556 12.357552 11.960002 12.439051 12.446307 495.3313@11.602949 12.367142 12.3208 12.381814 12.319672 12.112765 12.281931 12.401945 12.356177 12.429929 434.1003@0.92899776 12.234518 12.376124 0 12.303495 11.879201 11.515699 12.569143 12.573884 12.06407 519.4099@13.555981 0 0 0 0 0 0 11.772314 0 12.948003 731.4387@12.514959 12.7625885 12.897468 12.857009 12.959278 12.948732 12.881879 12.93719 12.959458 12.955649 524.298@5.831963 14.453206 14.061286 13.176485 14.100662 14.262022 13.6289015 0 0 12.537219 367.2204@6.3619576 11.60733 11.86225 11.653741 11.694358 11.900112 12.334832 11.974773 12.546412 12.428361 415.2591@6.6899576 12.546653 12.550507 12.397942 12.383974 12.481042 12.444238 12.511753 12.55315 12.462757 8,9,16-trihydroxy palmitic acid 0 0 0 0 0 0 12.203348 12.778898 12.51939 342.1483@11.72395 12.530162 13.737036 13.811073 13.736296 13.724514 12.534304 13.777769 13.831208 12.61356 312.1365@11.824949 12.677939 12.645883 12.521111 12.519637 12.569381 12.650827 12.572227 12.67904 12.515454 783.5697@13.434971 11.940681 11.861862 11.947271 11.761967 11.997179 11.764043 12.25886 12.032045 12.721952 318.2753@12.640959 12.343463 12.544965 12.450438 12.31713 12.419434 12.379649 12.610103 12.530162 12.579788 724.512@14.214984 14.302997 14.466204 14.333714 14.343117 14.50798 14.378092 14.496354 14.402079 14.446954 291.1485@0.92899805 11.504323 11.696533 0 12.362765 11.948002 11.746934 12.135068 12.546412 11.689124 1035.762@14.428987 12.626849 12.691307 12.602698 12.664448 12.778693 12.711021 12.712097 12.71682 12.79157 737.4396@6.4169583 15.076899 13.119589 12.010529 13.259743 13.262829 12.576248 12.030323 12.28829 12.240195 709.4079@5.2039676 13.431237 13.53819 13.168672 13.519145 13.527111 13.612523 0 12.759263 12.647684 431.2304@2.2149916 14.855988 14.716927 13.731743 14.844901 14.923235 14.713065 14.590704 11.681678 14.929305 211.1412@3.662981 15.578285 15.5968895 15.510826 15.523898 15.50081 15.590178 15.61261 15.581789 15.545568 C15 H31 N11 0 0 0 0 0 0 11.910644 12.341519 12.28077 1083.6439@12.364954 12.468624 12.55267 12.526988 12.496354 12.523807 12.516439 12.606405 12.560811 12.448374 164.0473@1.5679954 16.548294 16.394344 16.193525 16.382269 16.96292 15.818382 15.983951 16.863062 16.576616 (+/-)N-(1-methyl-2-hydroxy-2-phenyl-ethyl) arachidonyl amine 0 0 0 0 0 0 11.795633 12.214319 12.049507 764.2053@3.3849828 11.667111 11.488844 0 11.944346 11.998943 11.741045 11.811375 12.50928 12.316847 411.1338@1.0119973 11.893681 11.703038 0 11.808965 11.814982 11.404609 11.759889 12.343741 12.032735 322.1624@4.164977 12.580258 12.518653 11.711666 12.540371 12.617467 12.565816 11.892543 12.585901 12.321082 577.3296@5.4289665 12.259744 12.194449 11.610102 11.939579 12.251187 12.3592005 11.498351 11.875365 11.883789 431.2295@2.2149916:2 14.855988 14.716927 13.731743 14.844901 14.923235 14.713065 14.590704 14.07054 14.929305 342.2872@9.039943 12.39607 12.199059 12.218866 12.28077 12.396605 12.163336 12.307201 12.346237 12.158295 122.0386@1.5979949 12.4683695 12.423641 0 12.510022 12.630267 11.831307 11.344851 12.714675 12.406736 455.2718@6.6319647 0 11.627534 0 11.351491 11.526988 11.984062 11.784636 12.218564 12.032391 440.0663@0.91299766 12.117968 12.076482 0 12.161761 12.23062 11.944713 11.875365 12.413892 12.270003 356.0989@0.92099863 0 0 0 11.375583 0 0 12.056299 12.523807 0 287.2811@9.678944 11.826945 13.697836 12.162076 11.7870865 11.651948 12.0199375 12.113743 12.231822 12.131857 274.2498@12.64696 12.343741 12.307486 12.2749605 12.288866 12.300638 12.477505 12.376124 12.347068 12.451468 431.2294@1.9349935 13.408728 13.399679 0 14.477505 13.690434 13.47801 12.507299 13.497104 13.888839 513.3143@7.2309628 11.356452 11.324181 0 11.536247 11.438272 11.90501 11.494855 12.047806 12.031012 C17 H35 N11 0 0 0 0 0 0 11.747773 12.081151 11.912889 627.3764@11.851952 12.749031 12.818782 12.708221 12.734498 12.355076 12.734921 12.794619 12.779103 12.750707 191.1302@8.718944 11.371232 12.362218 12.23332 12.124767 11.987618 11.976206 11.732168 12.2535515 11.497852 253.9751@0.84599847 12.361396 12.247037 12.376668 12.408329 12.332597 12.415213 12.382894 12.416005 12.333434 639.5273@14.729997 12.494355 12.35011 12.468624 12.4663315 12.305207 12.351768 12.5741205 12.43593 12.360574 875.6525@13.749977 12.446049 12.361943 12.3888235 12.312032 12.4759865 12.181152 12.462757 12.410187 12.235117 398.2414@11.802949 11.824561 12.024447 11.881878 12.114067 12.256208 11.798472 12.047123 11.956738 12.205793 331.1546@8.753943 12.218261 12.074811 12.074811 12.161131 11.967226 11.942515 12.308908 12.148158 12.101647 195.0029@1.0119973 11.675957 11.608718 0 11.80816 11.618844 0 11.581671 12.438533 12.033422 315.3129@10.828945 12.057652 12.122504 11.9019985 11.95819 12.084476 11.932214 12.08945 11.991522 12.026524 332.048@1.0119972 11.632995 11.558899 0 11.703038 11.6786 0 11.531382 12.383704 11.745675 462.1229@12.614958 12.027906 11.952741 12.067433 12.035142 11.975131 12.113417 12.1369915 12.191985 12.015763 831.626@13.773978 12.472944 12.423379 12.299495 12.248521 12.38694 12.345682 12.452498 12.309477 12.228217 227.1874@8.769947 13.614134 14.5398245 14.463971 13.913075 14.546534 16.212801 13.94233 14.843969 14.693051 C21 H43 N11 O2 0 0 0 0 0 0 11.416798 11.96434 11.697836 306.1668@6.1859612 11.544481 11.694793 11.39714 11.5377035 11.613329 12.17055 11.970466 12.402746 12.357827 958.9565@1.2919967 12.375312 13.112439 13.727601 12.251779 13.771284 0 0 12.055282 11.892162 C19 H39 N11 O2 0 0 0 0 0 0 11.449148 12.152919 11.876901 95.9814@0.8059979 12.15165 11.994353 11.576012 11.670656 12.009479 12.231222 0 0 12.021327 1079.7883@14.397991 12.361121 12.394999 12.256208 12.22942 12.415213 12.382353 12.430452 12.369597 12.378566 427.2414@4.689973 14.60681 14.387613 13.417985 14.548821 14.586489 14.1552925 13.401546 13.965243 13.817683 127.9964@0.80799997 0 0 0 0 0 0 11.435149 11.776434 0 687.4142@12.532957 12.359749 12.353973 12.340963 12.390706 12.320518 12.183014 12.43593 12.273504 12.365775 568.3235@5.9799614 14.775867 14.598169 13.3592005 14.45237 14.615573 14.054604 0 13.005624 13.033767 310.1618@5.06397 0 0 0 11.296343 0 0 0 12.171176 0 502.2852@5.7549634 14.386131 14.129927 13.382488 14.041488 14.22611 13.685405 0 0 0 919.6792@13.729976 12.356177 12.349834 12.246147 12.068442 12.353973 12.227615 12.24763 12.210366 12.315149 98.0725@2.9999864 12.1564 0 12.199365 12.099019 12.500095 12.421539 12.381273 12.2526655 12.408064 550.3381@12.365955 12.702822 12.605017 12.7625885 12.628901 12.642503 12.697185 12.604553 12.82456 12.720457 163.1357@5.2339673 15.073178 14.967092 14.840925 14.343602 15.33539 15.04938 15.013802 15.270441 14.629015 72.0577@6.181999 0 0 0 0 0 0 0 15.228856 0 471.2669@4.889971 15.289299 14.967542 13.852628 15.242467 15.230208 14.59549 13.888647 14.457125 14.311323 787.5998@13.798976 12.276415 12.248224 12.137631 12.1848755 12.410717 12.1228285 12.392586 12.211584 12.237209 234.1587@11.458948 11.452756 11.771077 11.825754 11.704335 11.824163 11.949098 11.731319 11.801708 11.868438 608.3787@8.752945 12.044394 11.990813 12.053587 12.16302 12.070792 11.935165 12.181152 12.169298 12.156083 375.2974@10.559942 12.15165 12.068778 12.098031 12.299495 12.14083 12.295769 12.306916 11.98975 12.265323 561.1801@3.3839834 0 0 0 11.33818 11.337064 0 0 11.812579 11.8157835 725.0138@14.213984 13.470659 13.438011 13.625024 13.576957 13.648245 13.449407 13.673972 13.593158 13.680799 331.3231@12.126954 11.949826 11.823367 11.642955 11.653293 11.921097 11.721527 11.914759 11.905763 11.95819 480.2707@5.672964 14.693706 14.509218 13.616319 14.451018 14.509712 14.1238785 0 13.252518 13.153869 633.4415@12.224956 11.895575 12.12735 0 11.861474 11.782998 11.773551 12.162392 12.254142 12.417325 424.2777@13.027966 12.034799 11.993293 12.06002 11.859534 11.582612 11.703903 12.026524 11.976923 12.095727 248.1763@11.493949 11.907641 11.963258 11.903129 11.884934 12.02202 11.9783535 11.981567 11.924812 11.987618 677.4692@12.204952 0 12.041659 11.41996 11.97871 0 11.594324 12.238405 12.261212 12.242281 743.5759@13.822975 12.016459 11.935902 12.165221 11.754469 12.002462 11.947271 12.139551 11.875365 12.111462 132.024@1.3309964:2 16.884289 16.779335 11.3663225 16.841896 16.980553 16.887375 16.40544 16.837381 16.896593 1023.6082@11.678948 12.051549 12.11959 11.83881 11.937373 11.777255 12.195679 12.06407 11.919608 12.048487 557.3392@7.30295 0 11.602235 0 11.496354 11.756973 11.952013 11.517669 12.004572 12.046442 572.3497@12.348955 12.825356 12.851944 12.849796 12.801709 13.047295 12.868437 12.979246 12.9128895 12.985664 589.4164@12.243954 11.775611 12.015763 11.768184 11.931477 11.977638 0 12.458151 12.194449 12.24674 379.3287@12.63596 11.52943 11.869208 11.531382 11.557942 11.709945 11.426788 11.642955 11.610102 11.485829 595.501@14.768999 12.054265 11.926666 12.109178 12.014718 11.919235 11.914759 12.291746 11.908768 12.036174 342.1344@9.506945 11.5807295 12.011227 11.97871 11.976206 12.055622 12.007378 12.027215 12.016111 11.636171 542.1618@1.0139972 11.47978 11.449148 0 11.416269 11.310613 0 11.747354 11.888743 11.793197 499.298@6.736969 0 0 0 0 0 11.677279 0 11.732592 11.61563 405.7932@0.86299807 11.572227 0 0 11.491853 11.477253 0 11.394463 11.383704 11.563673 767.467@7.3439517 11.929628 11.810169 11.885696 11.674191 11.84784 11.861088 11.848622 11.898979 11.856814 210.1611@8.767945 12.820976 13.833186 13.24674 13.059683 13.843332 15.56644 13.19691 14.158846 13.964251 545.3907@12.265953 11.465567 11.995414 11.807757 11.818582 11.888363 11.629812 12.075812 12.050868 12.180531 160.9629@0.813998 11.942148 11.748193 0 11.675957 11.591054 0 0 11.316281 0 963.7044@13.707975 11.970825 11.829722 11.819381 11.725366 11.96398 11.932953 11.9683075 11.901622 11.986197 601.3658@7.3759828 0 11.29978 0 0 0 11.587309 0 11.728771 11.612868 401.3488@12.157953 11.506308 11.632541 11.538189 11.655978 11.444497 11.549304 11.542064 11.389093 11.531869 463.3511@12.954961 11.473705 11.795228 11.463524 11.395534 11.563196 11.597121 11.47015 11.487338 11.557942 300.2013@13.443974 11.533816 11.440869 11.415214 11.503328 0 0 11.483312 0 11.47624 315.3137@11.352947 11.796851 11.781769 11.492855 11.940313 11.723234 11.655084 11.717248 11.798066 11.693051 699.5465@13.846978 11.864186 11.950556 11.822173 11.773551 12 11.75238 11.777255 11.6289015 11.868823 943.9835@0.5619989 11.746934 13.093913 13.6797 13.885696 13.847547 13.02098 12.581906 13.99912 13.764562 388.1046@11.930953 11.392854 11.617008 11.457893 11.521601 0 11.310613 11.45892 11.43202 11.577429 759.4546@11.793949 14.075896 14.093664 14.100826 13.995325 14.0682745 14.084061 14.13274 14.104107 14.078817 803.4799@11.776951 14.120886 14.236314 14.272994 14.124848 14.202431 14.269566 14.19468 14.245479 14.176641 645.3932@7.4369574 0 0 0 0 0 0 0 11.622968 11.522091 637.2936@9.043943 11.502831 11.55411 11.51422 11.468624 11.56081 11.56748 11.617008 11.63345 11.612408 113.0937@0.89199805 11.415742 11.322492 0 11.535761 11.606404 11.476747 11.42993 11.300352 11.683872 847.5055@11.75495 14.21523 14.287424 14.192832 14.17781 14.245775 14.234669 14.213029 14.218412 14.187429 583.3483@11.868951 12.037203 12.044394 12.1147175 11.997179 12.000352 11.940313 11.511753 12.186423 12.003518 155.0185@0.8959977 11.517669 0 0 11.342074 0 11.352595 11.624796 11.528942 11.403545 891.5317@11.735949:2 14.080069 14.036345 14.119428 14.084144 14.041232 14.031614 14.028597 14.127913 14.084892 616.3744@12.311956 13.034455 12.843528 12.9311075 12.805341 12.903504 12.883788 12.886268 13.075813 12.83743 847.5064@11.75495 14.21523 14.287424 14.192832 14.17781 14.245775 14.234669 14.213029 14.218412 14.187429 699.417@10.301945 11.701739 11.553149 11.716391 11.598518 11.6289015 11.683872 11.421539 11.60733 11.456868 715.4268@11.81195 13.778591 13.728771 13.93046 13.799483 13.770871 13.79756 13.827641 13.814683 13.726749 743.4444@10.294943 11.579787 11.543033 11.481295 11.595258 11.5464115 11.58637 11.42574 11.61563 11.598983 655.3926@10.30494 11.527477 11.41204 11.727495 11.649706 11.578373 11.555069 11.710806 11.595258 11.561765 414.0348@12.705975 0 11.317412 11.426265 0 0 0 11.616549 11.638888 0 308.1194@5.967962 21.766943 21.556679 20.671589 21.81063 20.771059 16.005295 0 0 0 308.1193@5.967962 21.766943 21.556679 20.671589 21.81063 20.771059 16.005295 0 0 0 352.1086@5.3119664 20.179182 20.049131 19.238834 20.195005 20.01527 14.960636 0 0 0 8-Hydroxydihydroergotamine 20.03923 20.14365 18.678413 19.546007 19.658743 14.799333 0 0 0 352.1089@5.386966 19.535599 19.459053 18.640104 19.611082 19.438189 15.731929 0 0 0 308.119@5.9659615 21.737156 21.527174 20.650633 21.778631 21.656563 15.931753 0 0 0 120.0436@1.2969968 18.782211 20.573177 16.346098 0 20.578928 17.44864 17.068779 0 18.461903 120.0436@0.97999763 18.397783 18.265295 0 18.270061 18.426657 0 19.241152 0 0 581.264@0.8609981 16.292213 16.121918 15.250928 17.969667 16.406157 12.665113 0 0 0 599.2745@0.7719983 19.736746 19.860134 15.632455 17.532705 16.78342 14.1653 0 0 0 55.0051@0.7399984 0 0 0 0 0 0 0 0 0 613.2901@0.861998 11.425216 11.605017 0 17.008121 0 0 0 0 0 Ethanolamine 16.699614 16.533482 15.687129 16.56586 16.483706 0 0 0 0 59.0376@0.58199877 15.428621 0 0 0 19.38659 0 0 0 0 C24 H27 N6 O6 S 16.5179 16.43476 15.645658 16.536808 16.390522 12.052907 0 0 0 712.3039@1.3269964 15.915646 15.624339 14.6740265 15.979 15.752485 0 0 0 0 C7 H6 15.74152 15.595286 14.871471 15.850139 15.700791 0 0 0 0 334.0979@3.6709802 15.574446 15.462758 14.828186 15.565786 15.433128 0 0 0 0 121.0456@0.8129983 15.163335 14.93742 16.154503 12.621823 15.424003 13.694358 13.574239 16.120886 17.36551 308.1188@5.3129673 14.982637 15.281459 13.741045 14.977683 15.434693 0 0 0 0 144.0005@0.7899985 14.031701 13.008953 15.368676 13.651388 14.676454 15.047805 13.34693 0 14.79913 60.0329@0.94899803 0 14.530954 0 13.85905 0 0 13.391378 12.400879 0 C7 H6 null 5.0259676 15.143144 14.945078 14.182782 14.9939995 14.915226 0 0 0 0 C17 H13 N10 O6 14.693433 14.5560875 13.738937 14.925787 14.659327 0 0 0 0 142.025@2.0289927 14.336088 0 0 0 14.599738 14.432803 0 14.862249 0 C27 H40 N8 O13 14.874886 14.944025 13.948641 15.036303 14.698434 0 0 0 0 364.2814@11.167946 0 14.7882595 0 0 0 0 12.647458 0 0 6-Deamino-6-dehydro-6-oxoneomycin C 12.594558 12.785862 0 15.457092 11.793603 0 0 0 0 712.3042@1.3849962 15.7185335 15.422984 14.309122 15.979 15.441453 0 0 0 0 308.1187@5.3129673 14.982637 15.281424 13.743362 14.977683 15.434693 0 0 0 0 > limit null 5.966961 14.286991 14.029547 12.672868 14.550746 14.292896 0 0 0 0 142.0252@5.2219653 0 14.83531 13.024447 0 15.527447 11.74273 12.23062 0 0 > limit null 5.967962 14.452242 14.30599 12.956558 14.177497 13.952924 0 0 0 0 C17 H35 N8 O12 14.203196 14.2818575 13.172271 13.866988 13.735451 0 0 0 0 581.2646@0.8609981 16.567436 16.4691 15.550055 18.253298 16.73169 12.956739 0 0 0 106.0625@1.4679956 0 0 0 0 0 0 14.688851 0 14.74725 613.29@0.7759983 12.52601 12.71403 0 15.568876 11.844313 0 0 0 0 425.3342@11.164947 0 14.114636 0 0 0 0 11.81978 0 0 320.2551@11.157945 0 14.156714 0 0 0 0 12.979069 0 0 C7 H6 null 5.0259676 :3 15.143144 14.945078 14.182782 14.9939995 14.915226 0 0 0 0 1268.7285@6.167 0 0 0 0 0 0 0 0 0 C8 H11 N5 O 14.077733 14.143542 13.686392 14.06508 13.640923 0 0 0 0 352.1087@6.5049586 13.72398 13.672867 12.848036 13.783509 13.594559 0 0 0 0 101.9905@0.79799837 12.797459 0 14.034369 12.312883 13.503826 13.640245 11.6339035 0 13.51237 203.0549@1.4139961 15.9443 15.6942215 14.781104 0 15.755174 14.81923 15.507732 0 15.88879 741.6235@13.743979 12.465821 11.409391 0 0 12.771696 0 13.179754 0 13.94398 469.36@11.1569395 0 13.58508 0 0 0 0 0 0 0 366.1715@5.932962:2 14.611313 14.537521 13.963618 14.721793 14.681184 0 0 0 0 746.5797@13.743978 12.46786 11.522582 0 0 12.840187 0 13.087794 0 13.870654 942.9815@1.197997 13.006852 0 12.25296 0 13.417193 12.869594 15.128195 13.14943 14.13691 453.2752@6.202037 13.711021 13.330496 13.994442 13.415478 13.480033 12.397675 0 0 12.974594 340.2976@13.741974 12.303781 11.726644 0 0 12.758431 11.478264 12.9019985 0 13.401546 C29 H30 N14 O3 S2 13.523194 13.449019 12.820777 13.537946 13.433195 0 0 0 0 1312.7537@6.225999 0 0 0 0 0 0 0 0 0 C21 H26 N20 O6 S 13.542185 13.513358 12.730682 13.807657 13.52111 0 0 0 0 129.0864@0.88999826 0 0 0 13.30777 0 0 12.304921 0 0 513.3866@11.150946 0 13.173989 0 0 0 0 0 0 0 527.3195@6.514958 13.3751745 13.29663 12.543032 0 12.704121 12.588246 0 0 0 88.0525@3.6579807 0 0 0 0 0 0 0 0 13.754366 C16 H42 N15 O7 13.195219 13.215381 0 12.895386 13.30905 0 0 0 0 C15 H15 N13 O7 13.15276 13.007553 0 13.263562 13.011927 0 0 0 0 581.2644@0.7619984 18.592348 18.85448 17.281143 18.232635 18.008095 12.358927 0 0 0 556.0028@6.5180683 13.11195 13.240046 12.479023 13.114068 13.237359 12.730258 0 11.687375 0 6-Hydroxytricetin 6,7,3,5-tetramethyl eter 5-robinobioside 13.257536 13.866217 12.034112 13.947181 13.822271 0 0 0 0 1356.779@6.283999 0 0 0 0 0 0 0 0 0 > limit null 5.966961 :4 14.286991 14.029547 12.672868 14.550746 14.292896 0 0 0 0 C7 H11 N O2 S 13.755409 13.6154 12.805945 13.814683 13.645771 0 0 0 0 > limit null 5.933963 13.379784 13.378972 13.21356 13.333435 13.432802 0 0 0 0 > limit null 5.933963 :5 12.929628 12.720885 11.623424 13.052059 12.840975 0 0 0 0 C21 H26 N20 O6 S null 6.8939548 13.182859 13.099347 12.375039 13.240344 13.142426 0 0 0 0 88.0525@3.6589804 16.832037 0 0 0 0 0 0 0 13.754366 1268.7278@6.167 0 0 0 0 0 0 0 0 0 null 6.6399565 12.849404 12.965243 12.508042 12.590353 12.810974 12.773552 0 0 0 669.2371@0.78599983 0 0 0 0 0 0 0 0 0 PE(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z)) 13.195834 13.623196 12.096386 13.442554 13.51237 12.307486 0 0 0 157.0829@1.5789952 0 0 0 12.689561 0 0 0 0 0 557.4141@11.137945 0 12.625709 0 0 0 0 0 0 0 454.3264@13.460972 11.694793 0 0 0 11.802113 0 12.401413 0 12.959278 368.2304@13.127961 12.108851 11.602699 0 0 12.043027 0 12.476746 0 12.734286 1562.9312@6.432999 0 0 0 0 0 0 0 0 0 423.2735@13.185974 0 0 0 0 12.151016 11.56081 11.73767 0 12.927407 C8 H9 Cl2 N6 11.361396 0 11.357002 11.357002 12.542307 12.940313 0 0 0 C21 H26 N20 O6 S null 7.260953 12.924998 12.987619 12.167731 12.983527 12.802919 0 0 0 0 Quercetin 3-(6-malonylglucoside)-7-glucoside 12.947089 12.963077 12.491853 12.758016 12.651277 0 0 0 0 C9 H11 N3 O5 S 0 0 0 0 12.33818 12.755931 0 0 0 448.2775@13.739977 11.720244 11.321928 0 0 11.862637 0 12.157978 0 12.457893 414.2035@9.714942 0 12.810572 11.777666 11.95964 11.814982 11.347622 11.582612 0 12.082814 1562.9294@6.5159993 0 0 0 0 0 0 0 0 0 682.208@5.3679657 12.786882 13.866217 11.616549 13.947181 13.822271 0 0 0 0 > limit null 6.388957 12.804535 12.5068035 12.726218 12.408329 12.272922 11.793603 0 0 0 C25 H22 N19 O10 12.610333 12.554109 11.844706 12.795025 12.568193 0 0 0 0 421.3157@13.74398 11.440869 0 0 0 11.48079 0 11.909893 0 12.352594 308.1183@5.3129673 14.982637 15.281459 13.741045 14.977683 15.434693 0 0 0 0 623.2336@0.7849989 0 0 0 0 0 0 0 0 0 493.3954@13.493968 0 0 0 0 0 0 0 0 12.647458 C24 H37 N10 O10 12.3387375 12.444497 11.36304 12.722168 12.3583765 0 0 0 0 238.1469@10.249941 0 11.544964 0 11.95092 0 0 0 11.713816 0 PS(22:0/0:0) null 5.5279655 12.504819 11.80655 0 12.391244 12.225208 0 0 0 0 1312.7529@6.225999 0 0 0 0 0 0 0 0 0 222.0559@9.001941 0 0 0 0 0 0 0 0 0 334.0976@5.310966 13.128638 12.948367 0 12.3592005 13.042343 0 0 0 0 210.1613@13.273969 0 0 0 0 11.584023 0 0 0 12.397675 C26 H27 N20 O6 11.928518 0 11.94398 0 12.290594 0 0 0 0 C21 H26 N20 O6 S null 7.590951 13.159714 13.107544 12.216442 13.667555 13.3899 0 0 0 0 309.3018@13.616971 0 0 0 0 11.691744 0 0 0 12.382084 261.1201@1.3269964 0 0 12.305492 0 0 0 0 0 0 Auriculine null 5.3879595 12.418116 11.921469 0 12.416269 12.512741 11.48079 0 0 0 3-Amino-3-deoxy-AMP 12.509528 12.340685 11.643406 12.562003 12.515206 0 0 0 0 423.2726@13.270968 0 0 0 0 11.709084 0 11.493855 0 12.502336 Asn Phe Met null 5.3869624 11.986554 12.034799 0 11.974773 11.963618 0 0 0 0 475.3852@13.5639715 0 0 0 0 0 0 0 0 12.451984 372.2865@11.856953 0 0 0 0 0 0 11.314017 0 12.465311 761.3196@0.7779989 0 0 0 0 0 0 0 0 0 601.4377@11.122945 0 12.384513 0 0 0 0 0 0 0 null 6.556958 12.742098 12.603163 11.854089 12.471929 12.527476 12.335391 0 0 0 C19 H33 N17 O6 11.737247 11.975131 0 11.483312 0 0 0 0 0 C18 H45 N14 O8 13.228669 13.29577 0 11.9355345 12.190133 12.000705 0 0 0 C18 H37 N10 O12 11.850577 12.064405 0 11.545447 11.569382 0 0 0 0 428.2316@14.073991 0 0 0 0 11.315149 0 11.481295 0 12.012973 298.1408@6.086956 0 12.516439 11.295769 12.007729 0 0 11.299208 0 0 C11 H18 O15 12.123798 12.145295 11.321364 12.010529 11.889884 0 0 0 0 665.3812@5.087969 0 13.100005 0 0 13.024794 13.110158 0 0 0 342.1381@0.9069978 0 0 0 0 0 0 0 0 0 366.2742@13.439973 0 0 0 0 0 0 0 0 11.952741 546.3116@5.908962 14.440025 14.146887 13.1605015 14.110076 14.249483 13.591873 0 12.697837 12.498351 C16 H17 N10 O4 S 11.883789 11.609179 0 11.9501915 11.794822 0 0 0 0 581.4501@13.45597 0 0 0 0 0 0 0 0 12.116994 null 5.5109653 13.329516 13.168829 0 13.215685 13.154344 12.889884 0 0 0 505.3623@13.182967 0 0 0 0 0 0 0 0 12.201818 > limit null 5.3109646 12.107217 11.869593 0 12.188897 11.796851 0 0 0 0 1312.7494@6.225999 0 0 0 0 0 0 0 0 0 C26 H57 N7 O14 12.1130905 11.733863 0 11.840778 12.194757 0 0 0 0 279.8378@0.8649979 0 0 0 0 0 0 0 11.312316 0 399.743@0.8709988 0 0 0 0 0 0 0 0 0 157.0851@1.3349963 0 0 0 0 0 0 0 0 0 674.2525@12.863967 0 0 0 0 0 0 0 0 11.997886 701.2028@0.8059997 0 0 0 0 0 0 0 0 0 184.9603@0.81199855 11.424691 0 0 0 11.868823 0 0 0 11.423116 249.073@1.3339992 0 0 0 0 0 0 0 0 0 1049.5977@5.82696 0 0 0 0 0 0 0 0 0 641.2444@0.78799874 0 0 0 0 0 0 0 0 0 C22 H51 N7 O13 11.592458 11.574594 0 11.394463 11.8454895 11.688251 0 0 11.52552 C16 H29 N15 O7 0 0 13.172271 11.397675 0 0 0 0 0 457.3397@12.293954 11.601307 0 11.819381 0 0 0 0 0 0 131.076@3.9279802 0 0 0 0 0 0 0 0 0 502.2975@5.3039703 11.502335 11.485326 0 11.299208 11.736402 0 0 0 0 605.2278@0.7879997 0 0 0 0 0 0 0 0 0 334.1161@0.9419976 0 0 0 0 0 0 0 0 0 645.4647@11.109944 0 11.706496 0 0 0 0 0 0 0 872.4911@5.4959993 0 0 0 0 0 0 0 0 0 236.0794@3.4079773 0 0 0 0 0 11.369597 0 0 0 871.6203@13.397968 0 0 0 0 0 0 0 0 11.610102 453.3659@12.211951 0 11.305492 0 0 0 0 0 0 0 > limit null 4.5929766 11.502831 11.434107 0 0 0 0 0 0 0 647.37@5.3543005 11.540128 16.34006 0 11.738092 11.298062 0 0 0 0 1020.6335@6.380999 0 0 0 0 0 0 0 0 0 911.5269@6.0919695 11.427313 0 0 0 11.389631 0 0 0 0 378.2299@12.846964 0 11.2986355 0 0 11.405142 0 0 11.496354 0 1105.6425@5.979919 17.493855 17.163324 0 17.270552 17.27324 0 0 0 0 647.371@5.5035334 16.66804 0 15.003299 16.693718 16.643644 15.75955 14.932168 15.401813 15.362354 841.4848@5.5129366 16.004946 15.926111 0 15.903552 15.963618 0 0 0 0 756.3401@12.866956 12.1649065 11.940681 0 0 13.123798 0 12.67882 0 15.057103 482.9606@6.3769116 14.77859 14.550086 0 14.446307 14.446502 0 0 0 0 468.2854@6.3259153 14.791926 14.440999 0 14.436582 14.45988 13.626393 0 0 0 157.9888@0.8049984 0 0 12.778282 0 12.59549 14.197985 0 0 0 526.9863@6.514922 14.219546 14.142985 0 13.980853 14.015154 0 0 0 0 423.9246@6.1669292 14.6422205 13.916347 0 13.928797 14.003869 13.350111 0 0 0 266.2603@13.741968 13.074308 12.422853 0 0 13.328674 11.939579 13.477379 11.407268 14.033509 407.3011@13.270962 11.307201 11.99612 0 0 12.925925 12.296057 12.581672 0 13.86254 C16 H6 N O14 S nullnullnull 6.245932 13.999648 13.670987 0 13.747249 13.722594 12.754679 0 0 0 138.9941@0.80899876 0 0 12.736612 0 0 14.073304 0 0 12.5961895 556.0028@6.5989485 13.605826 13.536976 13.091766 13.224756 13.4074 13.310044 0 11.687375 0 225.1723@13.184969 0 0 0 0 12.510517 11.828533 11.993647 0 13.502956 nullnullnull 6.4309506 14.20953 13.851944 13.02756 13.735451 13.857883 13.238703 12.061372 0 0 73.0167@0.9449962 12.760928 12.711882 12.531381 12.441648 0 0 0 0 0 629.1852@13.674967 0 11.441907 0 11.392854 0 11.47978 0 11.441907 0 C16 H36 N3 O9 11.577901 11.6510515 0 11.543033 11.452242 11.520128 0 0 0 321.1035@0.9129965 0 0 0 0 0 0 0 0 0 434.274@13.136966 0 11.362492 11.454814 0 11.414685 11.491352 0 11.417852 11.304922 370.3182@10.27094 11.453785 0 11.444497 11.330916 11.515699 11.323618 11.41996 11.312883 11.391781 130.0992@6.174942 0 0 0 0 0 0 0 0 0 291.8536@0.861997 0 0 0 0 11.324743 0 0 0 0 C18 H39 N11 0 11.690434 0 0 0 0 11.328674 0 0 C23 H49 N14 O3 0 0 0 0 0 0 0 11.316847 0 130.0981@6.1759415 0 0 0 0 0 0 0 0 0 C27 H55 N11 O5 0 0 0 0 0 0 0 11.348175 11.441388 465.0908@1.333994 0 0 0 0 0 0 0 0 0 149.1194@0.5729991 0 0 0 14.237957 14.068023 13.07765 13.943889 14.045674 14.059598 1224.7004@6.109 0 0 0 0 0 0 0 0 0 916.5176@5.5850005 0 0 0 0 0 0 0 0 0 483.2947@6.379963 0 0 0 13.901432 14.001408 0 0 0 0 1518.9017@6.3910003 0 0 0 0 0 0 0 0 0 903.5421@5.6050005 0 0 0 0 0 0 0 0 0 1224.7@6.1089997 0 0 0 0 0 0 0 0 0 1136.6498@5.979 0 0 0 0 0 0 0 0 0 578.1403@0.92299926 0 11.352595 0 0 0 0 12.025485 0 0 916.5173@5.5850005 0 0 0 0 0 0 0 0 0 872.4918@5.4949994 0 0 0 0 0 0 0 0 0 770.4593@5.3359995 0 0 0 0 0 0 0 0 0 1518.9039@6.467999 0 0 0 0 0 0 0 0 0 859.5154@5.519 0 0 0 0 0 0 0 0 0 1060.6321@6.314999 0 0 0 0 0 0 0 0 0 872.4904@5.4949994 0 0 0 0 0 0 0 0 0 1180.6755@6.0429993:1 0 0 0 0 0 0 0 0 0 1180.675@6.0429993 0 0 0 0 0 0 0 0 0 1180.6726@6.0429993 0 0 0 0 0 0 0 0 0 100.0009@0.80499935 0 0 0 0 0 0 0 0 0 752.4498@5.722987 0 0 0 0 0 0 0 0 0 1180.6755@6.0429993:2 0 0 0 0 0 0 0 0 0 56.0506@1.2479999 0 0 0 0 0 0 0 0 13.590587 56.0627@8.263999 0 0 0 0 0 0 0 0 0 68.0617@12.455968 0 0 0 0 0 0 0 0 0 1341.3499@3.384983 0 0 0 0 0 0 0 0 0 791.4603@0.8709991 0 0 0 0 0 0 0 0 0 110.9984@0.8089969 0 0 0 11.561287 0 0 0 0 0 59.0377@1.1369946 0 0 0 0 0 0 0 0 0 123.0167@0.8059928 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-hydroxy-9,10-dihydrojasmonic acid 8.991943 Mayo_RI MAYO_ID 2-Amino-3-methyl-1-butanol 0.93599784 Mayo_RI MAYO_ID 2-hexacosanamidoethanesulfonic acid 12.141953 Mayo_RI MAYO_ID 2-Hydroxyadenine 1.3229964 Mayo_RI MAYO_ID 2-Hydroxyiminodibenzyl glucuronide 3.9709787 Mayo_RI MAYO_ID 2(N)-Methyl-norsalsolinol 5.0239697 Mayo_RI MAYO_ID 2-tetracosanamidoethanesulfonic acid 11.160939 Mayo_RI MAYO_ID 3'-Amino-3'-deoxy-AMP 5.96996 Mayo_RI C07026 MAYO_ID 3-Guanidinopropanoate 0.9879973 Mayo_RI C03065 MAYO_ID 3-O-acetylecdysone 2-phosphate 0.85299844 Mayo_RI MAYO_ID 3-oxo-dodecanoic acid 8.86794 Mayo_RI C02367 MAYO_ID 4-Chloromethandienone 1.384996 Mayo_RI MAYO_ID 4-Methylene-L-glutamine 0.93099785 Mayo_RI C01109 MAYO_ID 4-Oxomytiloxanthin 6.1659603 Mayo_RI MAYO_ID 5,7,8-Trihydroxy-3-methoxyflavone 8-((E)-2-methylbut-2-enoate) 0.915998 Mayo_RI MAYO_ID 5-Aminopentanoic acid 0.9469981 Mayo_RI C00431 MAYO_ID 5-Hydroxyisourate 0.8979982 Mayo_RI C11821 MAYO_ID 5-Methylcytidine 0.904998 Mayo_RI MAYO_ID 5-O-Methylvisamminol 8.767945 Mayo_RI C09016 MAYO_ID 6'''-Deamino-6'''-dehydro-6'''-oxoneomycin C 0.7719981 Mayo_RI C17589 MAYO_ID 6-Hydroxytricetin 6,7,3',5'-tetramethyl eter 5-robinobioside 5.3979645 Mayo_RI MAYO_ID 6-Methoxyquinoline 3.5809827 Mayo_RI MAYO_ID 8,9,16-trihydroxy palmitic acid 11.154945 Mayo_RI MAYO_ID 8'-Hydroxydihydroergotamine 0.76299846 Mayo_RI MAYO_ID acetohydroxamic acid 5.0889664 Mayo_RI C06808 MAYO_ID Actinidine 0.9369979 Mayo_RI C09910 MAYO_ID Ala Trp Trp 7.599947 Mayo_RI MAYO_ID allopurinol 1.3339959 Mayo_RI C06816 MAYO_ID AM1172 11.174946 Mayo_RI MAYO_ID Ascorbyl Palmitate 5.495966 Mayo_RI MAYO_ID Asn Phe Met 5.3869624 Mayo_RI MAYO_ID Auriculine 5.3879595 Mayo_RI C10280 MAYO_ID Bispyribac 5.0879674 Mayo_RI C18453 MAYO_ID Burseran 9.3579445 Mayo_RI C10547 MAYO_ID Cabergoline 5.685963 Mayo_RI C08187 MAYO_ID Calystegin B2 0.7719983 Mayo_RI C10851 MAYO_ID Cimicifugoside 5.617964 Mayo_RI C08935 MAYO_ID Citiolone 5.3119664 Mayo_RI MAYO_ID Creatinine 1.0129975 Mayo_RI C00791 MAYO_ID Cyclopiazonic Acid 7.95595 Mayo_RI C03032 MAYO_ID Cys Phe Arg 0.76899827 Mayo_RI MAYO_ID Cytarabine 1.3199967 Mayo_RI C02961 MAYO_ID Dalfopristin 1.5889953 Mayo_RI C08033 MAYO_ID Daunorubicin 7.111953 Mayo_RI C01907 MAYO_ID Delcosine 6.275945 Mayo_RI C08676 MAYO_ID Diacetoxyscirpenol 5.932962 Mayo_RI C09662 MAYO_ID Diethylene glycol 1.6169953 Mayo_RI C14689 MAYO_ID Digitoxigenin bisdigitoxoside 5.6909637 Mayo_RI MAYO_ID Dodecanedioic acid 10.58295 Mayo_RI C02678 MAYO_ID D-Proline 4.429972 Mayo_RI C16435 MAYO_ID Elloramycin A 5.967962 Mayo_RI C12381 MAYO_ID Enilconazole 1.5929952 Mayo_RI C18739 MAYO_ID Erythromycin B 5.900962 Mayo_RI C06653 MAYO_ID Ethanolamine 5.0249677 Mayo_RI C00189 MAYO_ID FKGK 11 4.938969 Mayo_RI MAYO_ID (-)-Hygroline 4.127977 Mayo_RI C10152 MAYO_ID Isoalangiside 6.776955 Mayo_RI C11815 MAYO_ID Kanokoside D 0.8579985 Mayo_RI C17431 MAYO_ID LysoPE(16:1(9Z)/0:0) 5.603965 Mayo_RI MAYO_ID Malyngamide J 5.5709653 Mayo_RI MAYO_ID Methacrifos 0.90799856 Mayo_RI C18745 MAYO_ID Met-Trp-OH 4.723971 Mayo_RI MAYO_ID Mycinamicin IV 5.8009634 Mayo_RI C18846 MAYO_ID Mycobactin S 6.0819607 Mayo_RI C12216 MAYO_ID (±)N-(1-methyl-2-hydroxy-2-phenyl-ethyl) arachidonyl amine 12.171952 Mayo_RI MAYO_ID N-(4-benzenesulfonamide) arachidonoyl amine 5.589964 Mayo_RI MAYO_ID Nevadensin 5-gentiobioside 6.472959 Mayo_RI MAYO_ID Paratocarpin F 0.7739985 Mayo_RI MAYO_ID PE(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) 5.3109674 Mayo_RI MAYO_ID PE(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z)) 6.513958 Mayo_RI C00350 MAYO_ID PE(19:0/0:0) 5.8389626 Mayo_RI MAYO_ID PE(9:0/9:0)[U] 5.767963 Mayo_RI MAYO_ID Penicillin G 4.5919733 Mayo_RI C05551 MAYO_ID PG(18:0/0:0) 6.473936 Mayo_RI MAYO_ID Phenylacetylglycine 5.0889688 Mayo_RI C05598 MAYO_ID PS(22:0/0:0) 5.5279655 Mayo_RI MAYO_ID PS(O-16:0/22:0) 13.414963 Mayo_RI MAYO_ID Pyrrhoxanthin 6.10796 Mayo_RI MAYO_ID Quercetin 3-(6''-malonylglucoside)-7-glucoside 4.5929737 Mayo_RI MAYO_ID Saxitoxin 5.0239697 Mayo_RI C13757 MAYO_ID Solamargine 6.009961 Mayo_RI C10819 MAYO_ID Streptomycin 0.7619984 Mayo_RI C00413 MAYO_ID Taurohyocholic acid 5.229966 Mayo_RI C15516 MAYO_ID Tyrphostin B44 (-) 5.386966 Mayo_RI MAYO_ID Westiellamide 5.908962 Mayo_RI C15739 MAYO_ID 120.0436@0.67199874 120.0436 0.67199874 115.0635@1.0119973 115.0635 1.0119973 358.3073@13.741976 358.3073 13.741976 921.0026@0.81999826 921.0026 0.81999826 69.0586@1.0119973 69.0586 1.0119973 120.0435@0.81999826:1 120.0435 0.81999826 85.0894@2.2139914:1 85.0894 2.2139914 174.1117@0.895998 174.1117 0.895998 238.1413@4.0269785 238.1413 4.0269785 120.0435@0.81999826:2 120.0435 0.81999826 120.0349@0.6969986 120.0349 0.6969986 131.0943@2.2139914 131.0943 2.2139914 120.0436@1.0949973 120.0436 1.0949973 54.0475@1.2479967 54.0475 1.2479967 921.0025@0.81699824 921.0025 0.81699824 120.0436@0.81199825 120.0436 0.81199825 202.0452@0.91299796 202.0452 0.91299796 135.0545@1.3279961 135.0545 1.3279961 68.0628@1.9459932 68.0628 1.9459932 85.0894@2.1229925 85.0894 2.1229925 282.1675@4.3189754 282.1675 4.3189754 194.115@3.662981:1 194.115 3.662981 85.0893@1.9459932 85.0893 1.9459932 68.0628@1.7829942:1 68.0628 1.7829942 148.0522@3.3829837 148.0522 3.3829837 921.0025@0.81399816 921.0025 0.81399816 120.0436@0.6519988 120.0436 0.6519988 117.1149@1.2839966 117.1149 1.2839966 102.0467@3.3829837 102.0467 3.3829837 131.0943@2.2109916 131.0943 2.2109916 120.0456@0.81999826 120.0456 0.81999826 131.0942@1.7829942:1 131.0942 1.7829942 176.0472@9.507942 176.0472 9.507942 326.1936@4.567974 326.1936 4.567974 162.1254@6.397958 162.1254 6.397958 120.0435@0.82099813 120.0435 0.82099813 921.0025@0.559999 921.0025 0.559999 636.296@12.863963 636.296 12.863963 131.0941@1.9399931 131.0941 1.9399931 129.0425@0.918998 129.0425 0.918998 90.0315@0.92299795 90.0315 0.92299795 117.0787@1.2479967 117.0787 1.2479967 174.1113@0.895998 174.1113 0.895998 194.115@3.662981:2 194.115 3.662981 921.0025@0.81799823 921.0025 0.81799823 330.2761@13.127965 330.2761 13.127965 370.2197@4.789972 370.2197 4.789972 131.0941@2.2129917 131.0941 2.2129917 187.0629@3.9279788 187.0629 3.9279788 120.0561@0.81999826 120.0561 0.81999826 129.0426@1.3309964 129.0426 1.3309964 148.0158@9.507942 148.0158 9.507942 921.0011@0.81399816 921.0011 0.81399816 149.1201@4.567974 149.1201 4.567974 194.1151@3.6639812 194.1151 3.6639812 222.0887@9.507942 222.0887 9.507942 414.2036@10.138942 414.2036 10.138942 431.2721@4.98097 431.2721 4.98097 85.0894@2.2139914:2 85.0894 2.2139914 83.0374@0.91999793 83.0374 0.91999793 475.2983@5.1509686 475.2983 5.1509686 C22 H51 N4 O12 563.3508 5.444967 519.3245@5.3049664 519.3245 5.3049664 337.3338@14.341989 337.3338 14.341989 68.0628@1.7829942:2 68.0628 1.7829942 89.9697@0.85099846 89.9697 0.85099846 164.0469@1.597995 164.0469 1.597995 144.042@0.9239979 144.042 0.9239979 135.0569@1.4419959 135.0569 1.4419959 106.0627@6.3969584 106.0627 6.3969584 132.024@1.3309964:1 132.024 1.3309964 194.1152@3.662981 194.1152 3.662981 196.093@0.88399804 196.093 0.88399804 164.0469@1.4149958 164.0469 1.4149958 168.0871@0.8549981 168.0871 0.8549981 C08935 647.3701@5.6255207 647.3701 5.6255207 187.0606@3.381984 187.0606 3.381984 84.022@0.92099786 84.022 0.92099786 194.115@3.662981:3 194.115 3.662981 C29 H54 N10 O11 718.3964 5.7269635 181.0733@1.416996 181.0733 1.416996 C18846 677.3227@12.864966 677.3227 12.864966 150.0888@3.1859848 150.0888 3.1859848 162.0527@0.9239979 162.0527 0.9239979 131.0942@1.7829942:2 131.0942 1.7829942 153.0762@2.2149916 153.0762 2.2149916 147.0541@0.91999793 147.0541 0.91999793 C10280 86.0189@1.3309964 86.0189 1.3309964 C00350 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) 779.4498 5.826962 921.0025@13.44397 921.0025 13.44397 101.0477@0.91999793 101.0477 0.91999793 390.2757@14.080983 390.2757 14.080983 85.0894@1.7829942 85.0894 1.7829942 88.0525@3.6639812:1 88.0525 3.6639812 83.0373@1.3309964 83.0373 1.3309964 88.0525@6.3969584 88.0525 6.3969584 C06653 203.0552@1.4149958 203.0552 1.4149958 215.915@0.8549981 215.915 0.8549981 515.293@5.0649695 515.293 5.0649695 203.0553@1.5989947 203.0553 1.5989947 225.944@0.84699816 225.944 0.84699816 922.0044@0.81999826 922.0044 0.81999826 C24 H47 N21 O4 693.4125 6.324958 921.0025@12.085952 921.0025 12.085952 390.0938@0.9199979 390.0938 0.9199979 59.0379@1.0064962 59.0379 1.0064962 > limit 823.4756 5.9229617 164.047@1.597995 164.047 1.597995 286.2139@12.4559555 286.2139 12.4559555 97.9684@0.81199825 97.9684 0.81199825 296.1465@4.268976 296.1465 4.268976 142.025@1.6849946 142.025 1.6849946 958.9561@0.8639981 958.9561 0.8639981 226.0714@3.9279788 226.0714 3.9279788 56.0265@0.91999793 56.0265 0.91999793 783.4804@5.992962 783.4804 5.992962 83.0371@0.6969986 83.0371 0.6969986 252.1202@3.9569788 252.1202 3.9569788 146.1051@0.8379982 146.1051 0.8379982 454.24@4.889971 454.24 4.889971 151.0243@0.91099787 151.0243 0.91099787 340.1722@4.532974 340.1722 4.532974 131.0577@0.91299796 131.0577 0.91299796 358.3073@13.614971 358.3073 13.614971 C10819 129.985@0.7889982 129.985 0.7889982 117.1148@2.9239872 117.1148 2.9239872 C18 H10 N O15 S 511.9771 6.4729567 408.104@0.9249978 408.104 0.9249978 132.0781@3.662981:1 132.0781 3.662981 155.0693@0.894998 155.0693 0.894998 88.0523@4.0239797 88.0523 4.0239797 142.0251@1.1859971 142.0251 1.1859971 126.0314@0.9239979 126.0314 0.9239979 C14 H37 N14 O6 497.3015 6.428958 375.2512@9.803944 375.2512 9.803944 C16 H6 N O14 S 467.9506 6.318994 106.0624@1.5599952 106.0624 1.5599952 135.0555@1.4429959 135.0555 1.4429959 88.0525@3.1869848:1 88.0525 3.1869848 408.1785@3.9279788 408.1785 3.9279788 134.0934@3.9119794 134.0934 3.9119794 56.0631@6.3969545 56.0631 6.3969545 118.0405@1.597995 118.0405 1.597995 100.0886@6.3969584 100.0886 6.3969584 129.0424@1.5639951 129.0424 1.5639951 119.0577@0.918998 119.0577 0.918998 384.1986@4.7569723 384.1986 4.7569723 159.0268@1.0119973 159.0268 1.0119973 C12216 448.3287@14.080983 448.3287 14.080983 115.9696@0.78799844 115.9696 0.78799844 C14689 C10 H24 N3 O2 218.1871 10.250942 366.2033@12.000953 366.2033 12.000953 153.0761@2.2109916 153.0761 2.2109916 275.1879@8.752945 275.1879 8.752945 72.0215@0.91999793 72.0215 0.91999793 87.0684@0.98599756 87.0684 0.98599756 135.0589@1.449996 135.0589 1.449996 C10 H22 O4 206.1511 6.1829634 72.0579@6.181999:1 72.0579 6.181999 117.1147@1.5089952 117.1147 1.5089952 164.0471@1.4149958 164.0471 1.4149958 443.3711@13.185963 443.3711 13.185963 68.027@0.9199978 68.027 0.9199978 88.0525@3.1869848:2 88.0525 3.1869848 407.3004@13.184962 407.3004 13.184962 279.1306@1.3279963 279.1306 1.3279963 283.3231@12.306954 283.3231 12.306954 308.1208@0.94299835 308.1208 0.94299835 410.2139@4.689973 410.2139 4.689973 115.0633@0.894998 115.0633 0.894998 88.0524@3.6639812:1 88.0524 3.6639812 526.6521@6.516955 526.6521 6.516955 278.1515@11.983953 278.1515 11.983953 55.0427@1.3299965 55.0427 1.3299965 208.0941@3.5729814 208.0941 3.5729814 142.0251@1.2969968 142.0251 1.2969968 534.2472@10.137943 534.2472 10.137943 83.0375@0.6969986 83.0375 0.6969986 472.2563@10.137943 472.2563 10.137943 452.1594@10.138942 452.1594 10.138942 60.0044@1.3309959 60.0044 1.3309959 396.2647@13.741976 396.2647 13.741976 533.182@3.3829837 533.182 3.3829837 88.0524@3.6639812:2 88.0524 3.6639812 210.1612@8.767945:1 210.1612 8.767945 224.141@9.099946 224.141 9.099946 142.025@1.1779968 142.025 1.1779968 287.2819@9.896944 287.2819 9.896944 109.0013@0.8069982 109.0013 0.8069982 278.1515@11.943953 278.1515 11.943953 86.0376@0.9239979 86.0376 0.9239979 445.2509@4.954971 445.2509 4.954971 72.0579@4.2099752 72.0579 4.2099752 315.1801@8.752945 315.1801 8.752945 958.955@0.8629981 958.955 0.8629981 150.0888@3.3249843 150.0888 3.3249843 198.1617@12.4559555 198.1617 12.4559555 99.1045@1.284996 99.1045 1.284996 163.1355@5.2339673:1 163.1355 5.2339673 511.9772@6.385952 511.9772 6.385952 239.9594@0.8459982 239.9594 0.8459982 132.0782@4.0259786 132.0782 4.0259786 C14 H37 N14 O6 nullnullnull 6.3409514 497.3014 6.3409514 797.4596@5.416962 797.4596 5.416962 129.0789@0.8369983 129.0789 0.8369983 83.0735@0.8369983 83.0735 0.8369983 69.0584@0.89199805 69.0584 0.89199805 443.3712@13.273964 443.3712 13.273964 134.0936@3.7729802 134.0936 3.7729802 132.0239@1.4969957 132.0239 1.4969957 266.1644@11.415948 266.1644 11.415948 942.9814@0.8379982 942.9814 0.8379982 541.3273@6.5569544 541.3273 6.5569544 109.0633@0.894998 109.0633 0.894998 431.23@1.9389932 431.23 1.9389932 C16435 234.1252@10.085943 234.1252 10.085943 177.0508@0.861998 177.0508 0.861998 223.0858@0.93599784 223.0858 0.93599784 106.0419@3.381984 106.0419 3.381984 190.1562@8.263947 190.1562 8.263947 287.2815@10.122943 287.2815 10.122943 228.0414@0.92499775 228.0414 0.92499775 73.0892@1.1949966 73.0892 1.1949966 395.3862@14.341989 395.3862 14.341989 227.188@8.769947 227.188 8.769947 326.0436@0.8549981 326.0436 0.8549981 83.0372@1.5589947 83.0372 1.5589947 132.0973@2.2149916 132.0973 2.2149916 526.6521 6.5137715 C09910 86.0924@2.2139904 86.0924 2.2139904 191.0174@0.904998 191.0174 0.904998 C10 H24 N5 O3 262.188 2.2129917 C06816 88.0524@4.0239797 88.0524 4.0239797 88.0524@3.6639812:3 88.0524 3.6639812 942.9824@1.194997 942.9824 1.194997 227.1878@8.769947 227.1878 8.769947 284.1705@2.2139914 284.1705 2.2139914 414.2043@10.562944 414.2043 10.562944 113.0822@4.4339743 113.0822 4.4339743 383.1358@1.0129976 383.1358 1.0129976 153.0762@2.2049916 153.0762 2.2049916 907.5416@12.439958 907.5416 12.439958 101.0477@1.3309964 101.0477 1.3309964 863.516@12.457957 863.516 12.457957 210.1612@8.767945:2 210.1612 8.767945 195.1184@3.662981 195.1184 3.662981 133.1097@1.3349962 133.1097 1.3349962 951.5675@12.422957 951.5675 12.422957 165.0458@0.94499785 165.0458 0.94499785 C10 H22 O4 nullnullnull 6.1829634 206.1511 6.1829634 C08187 130.0416@3.3829837 130.0416 3.3829837 679.4155@7.220953 679.4155 7.220953 > limit nullnullnull 1.1659971 958.9558 1.1659971 541.3271@6.547956 541.3271 6.547956 366.1882@4.456974 366.1882 4.456974 157.1462@9.002944 157.1462 9.002944 88.0525@3.6639812:2 88.0525 3.6639812 489.277@5.129969 489.277 5.129969 370.3062@14.113982 370.3062 14.113982 225.9439@0.84699816 225.9439 0.84699816 362.1462@1.5989947 362.1462 1.5989947 803.4796@11.776951 803.4796 11.776951 250.12@10.370945 250.12 10.370945 635.389@7.152952 635.389 7.152952 591.3638@7.0789533 591.3638 7.0789533 847.5054@11.75495 847.5054 11.75495 995.5942@12.399955 995.5942 12.399955 132.0781@3.662981:2 132.0781 3.662981 C14 H37 N14 O6 nullnullnull 6.3409514 :0 497.3017 6.3409514 385.137@0.92299783 385.137 0.92299783 110.1092@12.4559555 110.1092 12.4559555 142.025@1.2969968 142.025 1.2969968 216.097@3.6639812 216.097 3.6639812 362.1465@1.4179957 362.1465 1.4179957 213.2447@10.079943 213.2447 10.079943 416.0906@0.9299977 416.0906 0.9299977 141.9313@0.8379982 141.9313 0.8379982 C10 H22 O4 nullnullnull 6.1829634 :1 206.1516 6.1829634 72.0579@6.1819825 72.0579 6.1819825 547.3377@6.9959536 547.3377 6.9959536 157.0287@1.5739954 157.0287 1.5739954 759.4539@11.793949 759.4539 11.793949 819.49@12.477956 819.49 12.477956 627.1862@13.675973 627.1862 13.675973 891.5317@11.735949:1 891.5317 11.735949 238.1413@4.027978 238.1413 4.027978 390.2741@14.081982 390.2741 14.081982 903.6842@14.518994 903.6842 14.518994 150.0887@3.3239837 150.0887 3.3239837 287.281@9.559943 287.281 9.559943 117.115@1.5089952 117.115 1.5089952 859.657@14.550989 859.657 14.550989 157.0245@1.5739954 157.0245 1.5739954 651.4905@13.494971 651.4905 13.494971 431.23@2.2139914 431.23 2.2139914 218.1873@11.063946 218.1873 11.063946 503.3119@6.9049554 503.3119 6.9049554 942.9825@1.2959964 942.9825 1.2959964 330.1567@3.3829837 330.1567 3.3829837 958.957@1.2929969 958.957 1.2929969 260.1029@8.411945 260.1029 8.411945 947.7076@14.486992 947.7076 14.486992 243.1826@7.806948 243.1826 7.806948 177.0992@4.4269743 177.0992 4.4269743 135.0673@5.0729694 135.0673 5.0729694 431.2301@1.7849936 431.2301 1.7849936 658.4733@14.272985 658.4733 14.272985 431.2298@2.2159915 431.2298 2.2159915 701.2044@14.303986 701.2044 14.303986 86.0926@2.2139904 86.0926 2.2139904 88.0523@3.6639812 88.0523 3.6639812 498.1993@1.0129976 498.1993 1.0129976 414.2043@10.292944 414.2043 10.292944 216.0983@6.0159607 216.0983 6.0159607 539.3211@5.814965 539.3211 5.814965 815.6319@14.582996 815.6319 14.582996 C33 H57 N3 O11 671.3997 6.18596 935.5594@11.718949 935.5594 11.718949 695.5171@13.47597 695.5171 13.47597 389.1822@1.2479967 389.1822 1.2479967 723.4423@7.2859516 723.4423 7.2859516 364.2091@6.9279537 364.2091 6.9279537 426.1433@0.8559985 426.1433 0.8559985 376.2202@13.135966 376.2202 13.135966 134.0936@4.206976 134.0936 4.206976 958.956@1.1499969 958.956 1.1499969 311.3539@12.962964 311.3539 12.962964 282.1673@4.3189754 282.1673 4.3189754 958.9563@0.55999905 958.9563 0.55999905 88.0525@4.3199754 88.0525 4.3199754 459.2845@6.803957 459.2845 6.803957 225.1724@7.8079486 225.1724 7.8079486 775.4641@12.497956 775.4641 12.497956 171.0325@1.3349962 171.0325 1.3349962 1039.6189@12.3829565 1039.6189 12.3829565 72.0579@6.181999:2 72.0579 6.181999 349.0984@0.91299796 349.0984 0.91299796 607.464@13.517973 607.464 13.517973 592.433@14.346985 592.433 14.346985 583.3477@5.950962 583.3477 5.950962 715.4271@11.81195 715.4271 11.81195 163.1355@5.2339673:2 163.1355 5.2339673 533.3028@5.286968 533.3028 5.286968 212.0671@0.8799981 212.0671 0.8799981 431.2295@2.2149916:1 431.2295 2.2149916 210.0887@6.816956 210.0887 6.816956 274.0902@1.0119972 274.0902 1.0119972 88.0526@3.6639812 88.0526 3.6639812 431.2296@2.2149916 431.2296 2.2149916 739.5422@13.45597 739.5422 13.45597 315.3129@11.154945 315.3129 11.154945 425.2607@7.0459538 425.2607 7.0459538 771.6053@14.620994 771.6053 14.620994 114.104@8.263943 114.104 8.263943 336.1632@0.91299814 336.1632 0.91299814 577.145@3.3839815 577.145 3.3839815 null 5.4129663 398.7296 5.4129663 216.0968@3.6639812 216.0968 3.6639812 266.1363@4.7819715 266.1363 4.7819715 553.167@13.169967 553.167 13.169967 991.734@14.455989 991.734 14.455989 453.2111@2.2139914 453.2111 2.2139914 148.0158@11.984949 148.0158 11.984949 314.1149@10.5959425 314.1149 10.5959425 452.1601@10.292943 452.1601 10.292943 158.0839@3.9279788 158.0839 3.9279788 222.1112@4.4339743 222.1112 4.4339743 563.437@13.537971 563.437 13.537971 134.0935@3.7719803 134.0935 3.7719803 958.9559@1.1609967 958.9559 1.1609967 431.2296@2.2129917 431.2296 2.2129917 132.0966@1.9369932 132.0966 1.9369932 431.2295@2.2139914 431.2295 2.2139914 320.1823@6.7849545 320.1823 6.7849545 727.5789@14.654993 727.5789 14.654993 C10 H22 O4 nullnullnull 6.1829634 :2 206.151 6.1829634 342.1479@11.6699505 342.1479 11.6699505 469.2873@7.144951 469.2873 7.144951 419.3235@13.027966 419.3235 13.027966 C02367 568.3245@5.9799614 568.3245 5.9799614 671.4015@11.833948 671.4015 11.833948 C16 H41 N14 O7 541.3277 6.5149555 157.0844@0.89499813 157.0844 0.89499813 979.5833@11.69795 979.5833 11.69795 958.9564@1.1499969 958.9564 1.1499969 111.0296@0.89699787 111.0296 0.89699787 310.177@9.681941 310.177 9.681941 368.1027@3.3859825 368.1027 3.3859825 204.0784@11.984949 204.0784 11.984949 431.2299@2.2159915 431.2299 2.2159915 452.16@10.561938 452.16 10.561938 150.0889@3.3249843 150.0889 3.3249843 431.2299@2.0699923 431.2299 2.0699923 457.3763@14.338987 457.3763 14.338987 683.5544@14.6939945 683.5544 14.6939945 132.0785@3.662981 132.0785 3.662981 411.2452@6.507956 411.2452 6.507956 495.3313@11.602949 495.3313 11.602949 434.1003@0.92899776 434.1003 0.92899776 519.4099@13.555981 519.4099 13.555981 731.4387@12.514959 731.4387 12.514959 524.298@5.831963 524.298 5.831963 367.2204@6.3619576 367.2204 6.3619576 415.2591@6.6899576 415.2591 6.6899576 342.1483@11.72395 342.1483 11.72395 312.1365@11.824949 312.1365 11.824949 783.5697@13.434971 783.5697 13.434971 318.2753@12.640959 318.2753 12.640959 724.512@14.214984 724.512 14.214984 291.1485@0.92899805 291.1485 0.92899805 1035.762@14.428987 1035.762 14.428987 737.4396@6.4169583 737.4396 6.4169583 709.4079@5.2039676 709.4079 5.2039676 431.2304@2.2149916 431.2304 2.2149916 211.1412@3.662981 211.1412 3.662981 C15 H31 N11 365.2769 11.164947 1083.6439@12.364954 1083.6439 12.364954 164.0473@1.5679954 164.0473 1.5679954 (+/-)N-(1-methyl-2-hydroxy-2-phenyl-ethyl) arachidonyl amine 437.3342 12.171952 764.2053@3.3849828 764.2053 3.3849828 411.1338@1.0119973 411.1338 1.0119973 322.1624@4.164977 322.1624 4.164977 577.3296@5.4289665 577.3296 5.4289665 431.2295@2.2149916:2 431.2295 2.2149916 342.2872@9.039943 342.2872 9.039943 122.0386@1.5979949 122.0386 1.5979949 455.2718@6.6319647 455.2718 6.6319647 440.0663@0.91299766 440.0663 0.91299766 356.0989@0.92099863 356.0989 0.92099863 287.2811@9.678944 287.2811 9.678944 274.2498@12.64696 274.2498 12.64696 431.2294@1.9349935 431.2294 1.9349935 513.3143@7.2309628 513.3143 7.2309628 C17 H35 N11 393.3087 12.176954 627.3764@11.851952 627.3764 11.851952 191.1302@8.718944 191.1302 8.718944 253.9751@0.84599847 253.9751 0.84599847 639.5273@14.729997 639.5273 14.729997 875.6525@13.749977 875.6525 13.749977 398.2414@11.802949 398.2414 11.802949 331.1546@8.753943 331.1546 8.753943 195.0029@1.0119973 195.0029 1.0119973 315.3129@10.828945 315.3129 10.828945 332.048@1.0119972 332.048 1.0119972 462.1229@12.614958 462.1229 12.614958 831.626@13.773978 831.626 13.773978 227.1874@8.769947 227.1874 8.769947 C21 H43 N11 O2 481.3616 12.158951 306.1668@6.1859612 306.1668 6.1859612 958.9565@1.2919967 958.9565 1.2919967 C19 H39 N11 O2 453.328 11.1719475 95.9814@0.8059979 95.9814 0.8059979 1079.7883@14.397991 1079.7883 14.397991 427.2414@4.689973 427.2414 4.689973 127.9964@0.80799997 127.9964 0.80799997 687.4142@12.532957 687.4142 12.532957 568.3235@5.9799614 568.3235 5.9799614 310.1618@5.06397 310.1618 5.06397 502.2852@5.7549634 502.2852 5.7549634 919.6792@13.729976 919.6792 13.729976 98.0725@2.9999864 98.0725 2.9999864 550.3381@12.365955 550.3381 12.365955 163.1357@5.2339673 163.1357 5.2339673 72.0577@6.181999 72.0577 6.181999 471.2669@4.889971 471.2669 4.889971 787.5998@13.798976 787.5998 13.798976 234.1587@11.458948 234.1587 11.458948 608.3787@8.752945 608.3787 8.752945 375.2974@10.559942 375.2974 10.559942 561.1801@3.3839834 561.1801 3.3839834 725.0138@14.213984 725.0138 14.213984 331.3231@12.126954 331.3231 12.126954 480.2707@5.672964 480.2707 5.672964 633.4415@12.224956 633.4415 12.224956 424.2777@13.027966 424.2777 13.027966 248.1763@11.493949 248.1763 11.493949 677.4692@12.204952 677.4692 12.204952 743.5759@13.822975 743.5759 13.822975 132.024@1.3309964:2 132.024 1.3309964 1023.6082@11.678948 1023.6082 11.678948 557.3392@7.30295 557.3392 7.30295 572.3497@12.348955 572.3497 12.348955 589.4164@12.243954 589.4164 12.243954 379.3287@12.63596 379.3287 12.63596 595.501@14.768999 595.501 14.768999 342.1344@9.506945 342.1344 9.506945 542.1618@1.0139972 542.1618 1.0139972 499.298@6.736969 499.298 6.736969 405.7932@0.86299807 405.7932 0.86299807 767.467@7.3439517 767.467 7.3439517 210.1611@8.767945 210.1611 8.767945 545.3907@12.265953 545.3907 12.265953 160.9629@0.813998 160.9629 0.813998 963.7044@13.707975 963.7044 13.707975 601.3658@7.3759828 601.3658 7.3759828 401.3488@12.157953 401.3488 12.157953 463.3511@12.954961 463.3511 12.954961 C18745 300.2013@13.443974 300.2013 13.443974 315.3137@11.352947 315.3137 11.352947 699.5465@13.846978 699.5465 13.846978 C02678 943.9835@0.5619989 943.9835 0.5619989 388.1046@11.930953 388.1046 11.930953 759.4546@11.793949 759.4546 11.793949 803.4799@11.776951 803.4799 11.776951 C11821 645.3932@7.4369574 645.3932 7.4369574 637.2936@9.043943 637.2936 9.043943 113.0937@0.89199805 113.0937 0.89199805 847.5055@11.75495 847.5055 11.75495 583.3483@11.868951 583.3483 11.868951 155.0185@0.8959977 155.0185 0.8959977 891.5317@11.735949:2 891.5317 11.735949 616.3744@12.311956 616.3744 12.311956 847.5064@11.75495 847.5064 11.75495 699.417@10.301945 699.417 10.301945 715.4268@11.81195 715.4268 11.81195 743.4444@10.294943 743.4444 10.294943 655.3926@10.30494 655.3926 10.30494 414.0348@12.705975 414.0348 12.705975 308.1194@5.967962 308.1194 5.967962 C05551 308.1193@5.967962 308.1193 5.967962 352.1086@5.3119664 352.1086 5.3119664 8-Hydroxydihydroergotamine 599.2749 0.76299846 352.1089@5.386966 352.1089 5.386966 308.119@5.9659615 308.119 5.9659615 120.0436@1.2969968 120.0436 1.2969968 C00413 120.0436@0.97999763 120.0436 0.97999763 581.264@0.8609981 581.264 0.8609981 599.2745@0.7719983 599.2745 0.7719983 55.0051@0.7399984 55.0051 0.7399984 613.2901@0.861998 613.2901 0.861998 C05598 Ethanolamine 61.0533 5.0249677 59.0376@0.58199877 59.0376 0.58199877 C24 H27 N6 O6 S 527.1712 6.5049586 C06808 712.3039@1.3269964 712.3039 1.3269964 C10152 C7 H6 90.0469 5.0879664 334.0979@3.6709802 334.0979 3.6709802 121.0456@0.8129983 121.0456 0.8129983 308.1188@5.3129673 308.1188 5.3129673 144.0005@0.7899985 144.0005 0.7899985 C03065 60.0329@0.94899803 60.0329 0.94899803 C7 H6 null 5.0259676 90.047 5.0259676 C17 H13 N10 O6 453.1016 3.8879788 142.025@2.0289927 142.025 2.0289927 C27 H40 N8 O13 684.2739 0.95399785 364.2814@11.167946 364.2814 11.167946 C17589 6-Deamino-6-dehydro-6-oxoneomycin C 613.2895 0.7719981 712.3042@1.3849962 712.3042 1.3849962 C09662 308.1187@5.3129673 308.1187 5.3129673 > limit null 5.966961 962.3014 5.966961 142.0252@5.2219653 142.0252 5.2219653 > limit null 5.967962 990.2997 5.967962 C17 H35 N8 O12 543.2373 0.76399845 581.2646@0.8609981 581.2646 0.8609981 C18739 106.0625@1.4679956 106.0625 1.4679956 613.29@0.7759983 613.29 0.7759983 425.3342@11.164947 425.3342 11.164947 320.2551@11.157945 320.2551 11.157945 C7 H6 null 5.0259676 :3 90.047 5.0259676 1268.7285@6.167 1268.7285 6.167 C01907 C8 H11 N5 O 193.0949 0.90399784 352.1087@6.5049586 352.1087 6.5049586 101.9905@0.79799837 101.9905 0.79799837 203.0549@1.4139961 203.0549 1.4139961 741.6235@13.743979 741.6235 13.743979 C10547 469.36@11.1569395 469.36 11.1569395 366.1715@5.932962:2 366.1715 5.932962 C00791 746.5797@13.743978 746.5797 13.743978 942.9815@1.197997 942.9815 1.197997 453.2752@6.202037 453.2752 6.202037 340.2976@13.741974 340.2976 13.741974 C29 H30 N14 O3 S2 686.2061 6.7859535 1312.7537@6.225999 1312.7537 6.225999 C21 H26 N20 O6 S 686.2063 7.592951 129.0864@0.88999826 129.0864 0.88999826 513.3866@11.150946 513.3866 11.150946 527.3195@6.514958 527.3195 6.514958 C00431 88.0525@3.6579807 88.0525 3.6579807 C16 H42 N15 O7 556.3371 6.597954 C15 H15 N13 O7 489.1236 4.539974 581.2644@0.7619984 581.2644 0.7619984 556.0028@6.5180683 556.0028 6.5180683 6-Hydroxytricetin 6,7,3,5-tetramethyl eter 5-robinobioside 682.2086 5.3979645 1356.779@6.283999 1356.779 6.283999 > limit null 5.966961 :4 962.3025 5.966961 C7 H11 N O2 S 173.0506 5.9669595 > limit null 5.933963 1000.2551 5.933963 C15739 > limit null 5.933963 :5 1006.2651 5.933963 C21 H26 N20 O6 S null 6.8939548 686.2054 6.8939548 88.0525@3.6589804 88.0525 3.6589804 1268.7278@6.167 1268.7278 6.167 null 6.6399565 570.6771 6.6399565 669.2371@0.78599983 669.2371 0.78599983 C03032 157.0829@1.5789952 157.0829 1.5789952 557.4141@11.137945 557.4141 11.137945 454.3264@13.460972 454.3264 13.460972 368.2304@13.127961 368.2304 13.127961 1562.9312@6.432999 1562.9312 6.432999 423.2735@13.185974 423.2735 13.185974 C8 H9 Cl2 N6 259.0265 1.0699975 C21 H26 N20 O6 S null 7.260953 686.2068 7.260953 Quercetin 3-(6-malonylglucoside)-7-glucoside 712.1585 4.5929737 C9 H11 N3 O5 S 273.0421 1.070998 448.2775@13.739977 448.2775 13.739977 414.2035@9.714942 414.2035 9.714942 1562.9294@6.5159993 1562.9294 6.5159993 682.208@5.3679657 682.208 5.3679657 > limit null 6.388957 759.4529 6.388957 C11815 C25 H22 N19 O10 748.1805 5.386966 421.3157@13.74398 421.3157 13.74398 308.1183@5.3129673 308.1183 5.3129673 623.2336@0.7849989 623.2336 0.7849989 493.3954@13.493968 493.3954 13.493968 C24 H37 N10 O10 625.2677 0.76399845 238.1469@10.249941 238.1469 10.249941 PS(22:0/0:0) null 5.5279655 603.3444 5.5279655 1312.7529@6.225999 1312.7529 6.225999 222.0559@9.001941 222.0559 9.001941 334.0976@5.310966 334.0976 5.310966 210.1613@13.273969 210.1613 13.273969 C26 H27 N20 O6 715.2434 0.78499883 C21 H26 N20 O6 S null 7.590951 686.2084 7.590951 309.3018@13.616971 309.3018 13.616971 261.1201@1.3269964 261.1201 1.3269964 C10280 Auriculine null 5.3879595 559.3184 5.3879595 3-Amino-3-deoxy-AMP 346.0739 5.96996 423.2726@13.270968 423.2726 13.270968 Asn Phe Met null 5.3869624 410.1612 5.3869624 475.3852@13.5639715 475.3852 13.5639715 372.2865@11.856953 372.2865 11.856953 761.3196@0.7779989 761.3196 0.7779989 C09016 601.4377@11.122945 601.4377 11.122945 C15516 null 6.556958 570.6776 6.556958 C19 H33 N17 O6 595.2786 0.76799864 C18 H45 N14 O8 585.3513 6.6789556 C18 H37 N10 O12 585.2624 0.76299846 428.2316@14.073991 428.2316 14.073991 298.1408@6.086956 298.1408 6.086956 C11 H18 O15 390.0643 5.310966 C17431 665.3812@5.087969 665.3812 5.087969 342.1381@0.9069978 342.1381 0.9069978 C18453 366.2742@13.439973 366.2742 13.439973 546.3116@5.908962 546.3116 5.908962 C16 H17 N10 O4 S 445.1153 4.7239695 581.4501@13.45597 581.4501 13.45597 null 5.5109653 420.7435 5.5109653 505.3623@13.182967 505.3623 13.182967 > limit null 5.3109646 1094.2692 5.3109646 1312.7494@6.225999 1312.7494 6.225999 C26 H57 N7 O14 691.3963 5.77196 279.8378@0.8649979 279.8378 0.8649979 399.743@0.8709988 399.743 0.8709988 157.0851@1.3349963 157.0851 1.3349963 674.2525@12.863967 674.2525 12.863967 701.2028@0.8059997 701.2028 0.8059997 184.9603@0.81199855 184.9603 0.81199855 249.073@1.3339992 249.073 1.3339992 1049.5977@5.82696 1049.5977 5.82696 641.2444@0.78799874 641.2444 0.78799874 C22 H51 N7 O13 621.355 5.559961 C16 H29 N15 O7 543.2364 0.7779991 457.3397@12.293954 457.3397 12.293954 131.076@3.9279802 131.076 3.9279802 502.2975@5.3039703 502.2975 5.3039703 C02961 605.2278@0.7879997 605.2278 0.7879997 334.1161@0.9419976 334.1161 0.9419976 645.4647@11.109944 645.4647 11.109944 872.4911@5.4959993 872.4911 5.4959993 236.0794@3.4079773 236.0794 3.4079773 871.6203@13.397968 871.6203 13.397968 453.3659@12.211951 453.3659 12.211951 > limit null 4.5929766 1046.2563 4.5929766 647.37@5.3543005 647.37 5.3543005 1020.6335@6.380999 1020.6335 6.380999 911.5269@6.0919695 911.5269 6.0919695 378.2299@12.846964 378.2299 12.846964 1105.6425@5.979919 1105.6425 5.979919 647.371@5.5035334 647.371 5.5035334 841.4848@5.5129366 841.4848 5.5129366 756.3401@12.866956 756.3401 12.866956 C08676 482.9606@6.3769116 482.9606 6.3769116 468.2854@6.3259153 468.2854 6.3259153 157.9888@0.8049984 157.9888 0.8049984 526.9863@6.514922 526.9863 6.514922 423.9246@6.1669292 423.9246 6.1669292 266.2603@13.741968 266.2603 13.741968 407.3011@13.270962 407.3011 13.270962 C16 H6 N O14 S nullnullnull 6.245932 467.9502 6.245932 138.9941@0.80899876 138.9941 0.80899876 556.0028@6.5989485 556.0028 6.5989485 225.1723@13.184969 225.1723 13.184969 nullnullnull 6.4309506 526.6524 6.4309506 73.0167@0.9449962 73.0167 0.9449962 629.1852@13.674967 629.1852 13.674967 C16 H36 N3 O9 414.2453 4.98095 321.1035@0.9129965 321.1035 0.9129965 434.274@13.136966 434.274 13.136966 370.3182@10.27094 370.3182 10.27094 130.0992@6.174942 130.0992 6.174942 291.8536@0.861997 291.8536 0.861997 C18 H39 N11 409.3389 12.228939 C23 H49 N14 O3 569.413 12.121932 130.0981@6.1759415 130.0981 6.1759415 C27 H55 N11 O5 613.4392 12.102936 465.0908@1.333994 465.0908 1.333994 149.1194@0.5729991 149.1194 0.5729991 1224.7004@6.109 1224.7004 6.109 916.5176@5.5850005 916.5176 5.5850005 483.2947@6.379963 483.2947 6.379963 1518.9017@6.3910003 1518.9017 6.3910003 903.5421@5.6050005 903.5421 5.6050005 1224.7@6.1089997 1224.7 6.1089997 1136.6498@5.979 1136.6498 5.979 578.1403@0.92299926 578.1403 0.92299926 916.5173@5.5850005 916.5173 5.5850005 872.4918@5.4949994 872.4918 5.4949994 770.4593@5.3359995 770.4593 5.3359995 1518.9039@6.467999 1518.9039 6.467999 859.5154@5.519 859.5154 5.519 1060.6321@6.314999 1060.6321 6.314999 872.4904@5.4949994 872.4904 5.4949994 1180.6755@6.0429993:1 1180.6755 6.0429993 1180.675@6.0429993 1180.675 6.0429993 1180.6726@6.0429993 1180.6726 6.0429993 100.0009@0.80499935 100.0009 0.80499935 752.4498@5.722987 752.4498 5.722987 1180.6755@6.0429993:2 1180.6755 6.0429993 56.0506@1.2479999 56.0506 1.2479999 56.0627@8.263999 56.0627 8.263999 68.0617@12.455968 68.0617 12.455968 1341.3499@3.384983 1341.3499 3.384983 791.4603@0.8709991 791.4603 0.8709991 110.9984@0.8089969 110.9984 0.8089969 59.0377@1.1369946 59.0377 1.1369946 123.0167@0.8059928 123.0167 0.8059928 METABOLITES_END #END