#METABOLOMICS WORKBENCH zhangjili123_20211003_061431 DATATRACK_ID:2876 STUDY_ID:ST001955 ANALYSIS_ID:AN003181 PROJECT_ID:PR001242 VERSION 1 CREATED_ON October 27, 2021, 4:52 pm #PROJECT PR:PROJECT_TITLE Metabonomics analysis reveals the physiological mechanism of promoting maize PR:PROJECT_TITLE shoots growth under negative pressure to stabilize soil water content PR:PROJECT_SUMMARY The purpose of this study is to analyze maize shoots growth under negative PR:PROJECT_SUMMARY pressure to stabilize soil water content，Maize plants were subjected to two PR:PROJECT_SUMMARY irrigation treatments. The first treatment was soil moisture dry-wet cycles, PR:PROJECT_SUMMARY which was obtained using drip irrigation (control, DW). The second treatment was PR:PROJECT_SUMMARY negative pressure to stabilize soil water content treatment (SW), which was PR:PROJECT_SUMMARY obtained using the negative pressure irrigation (NPI) system. PR:INSTITUTE Heilongjiang Bayi Agricultural University PR:LAST_NAME Zhang PR:FIRST_NAME Jili PR:ADDRESS High tech Zone, Longfei District, Daqing, Heilongjiang, 163319, China PR:EMAIL zhangjili12@163.com PR:PHONE 86-13504899312 #STUDY ST:STUDY_TITLE Metabonomics analysis reveals the physiological mechanism of promoting maize ST:STUDY_TITLE shoots growth under negative pressure to stabilize soil water content ST:STUDY_SUMMARY The purpose of this study is to analyze maize shoots growth under negative ST:STUDY_SUMMARY pressure to stabilize soil water content，Maize plants were subjected to two ST:STUDY_SUMMARY irrigation treatments. The first treatment was soil moisture dry-wet cycles, ST:STUDY_SUMMARY which was obtained using drip irrigation (control, DW). The second treatment was ST:STUDY_SUMMARY negative pressure to stabilize soil water content treatment (SW), which was ST:STUDY_SUMMARY obtained using the negative pressure irrigation (NPI) system. ST:INSTITUTE Heilongjiang Bayi Agricultural University ST:LAST_NAME Zhang ST:FIRST_NAME Jili ST:ADDRESS High tech Zone, Longfei District, Daqing, Heilongjiang, 163319, China ST:EMAIL zhangjili12@163.com ST:PHONE +86-13504899312 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Zea mays SU:TAXONOMY_ID 4577 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS DW1-negative DW1 Treatment:control RAW_FILE_NAME=DW1_N.wiff SUBJECT_SAMPLE_FACTORS DW2-negative DW2 Treatment:control RAW_FILE_NAME=DW2_N.wiff SUBJECT_SAMPLE_FACTORS DW3-negative DW3 Treatment:control RAW_FILE_NAME=DW3_N.wiff SUBJECT_SAMPLE_FACTORS DW1-positive DW4 Treatment:control RAW_FILE_NAME=DW1_P.wiff SUBJECT_SAMPLE_FACTORS DW2-positive DW5 Treatment:control RAW_FILE_NAME=DW2_P.wiff SUBJECT_SAMPLE_FACTORS DW3-positive DW6 Treatment:control RAW_FILE_NAME=DW3_P.wiff SUBJECT_SAMPLE_FACTORS SW1-negative SW1 Treatment:Moisture treatment RAW_FILE_NAME=SW1_N.wiff SUBJECT_SAMPLE_FACTORS SW2-negative SW2 Treatment:Moisture treatment RAW_FILE_NAME=SW2_N.wiff SUBJECT_SAMPLE_FACTORS SW3-negative SW3 Treatment:Moisture treatment RAW_FILE_NAME=SW3_N.wiff SUBJECT_SAMPLE_FACTORS SW1-positive SW4 Treatment:Moisture treatment RAW_FILE_NAME=SW1_P.wiff SUBJECT_SAMPLE_FACTORS SW2-positive SW5 Treatment:Moisture treatment RAW_FILE_NAME=SW2_P.wiff SUBJECT_SAMPLE_FACTORS SW3-positive SW6 Treatment:Moisture treatment RAW_FILE_NAME=SW3_P.wiff #COLLECTION CO:COLLECTION_SUMMARY A total of 121 differential metabolites (75 were increased and 46 were CO:COLLECTION_SUMMARY decreased) were identified in maize leaves cultivated under conditions of stable CO:COLLECTION_SUMMARY soil water content and dry-wet cycles. CO:SAMPLE_TYPE new #TREATMENT TR:TREATMENT_SUMMARY Maize plants were subjected to two irrigation treatments. The first treatment TR:TREATMENT_SUMMARY was soil moisture dry-wet cycles, which was obtained using drip irrigation TR:TREATMENT_SUMMARY (control, DW). The second treatment was negative pressure to stabilize soil TR:TREATMENT_SUMMARY water content treatment (SW), which was obtained using the negative pressure TR:TREATMENT_SUMMARY irrigation (NPI) system. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Collected samples were thawed on ice, and metabolites were extracted from 20 µL SP:SAMPLEPREP_SUMMARY of each sample using 120 µL of precooled 50% methanol buffer. Next, the mixture SP:SAMPLEPREP_SUMMARY of metabolites was vortexed for 1 min, followed by incubation for 10 min at room SP:SAMPLEPREP_SUMMARY temperature, and storing at -20°C overnight. On the next day, the mixture was SP:SAMPLEPREP_SUMMARY centrifuged at 4,000 g for 20 min and the supernatant was subsequently SP:SAMPLEPREP_SUMMARY transferred to 96 well plates. Samples were stored at ‐80°C prior to the SP:SAMPLEPREP_SUMMARY LC‐MS analysis. Pooled quality control (QC) samples were also prepared by SP:SAMPLEPREP_SUMMARY combining 10 μL of each extraction mixture #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME TripleTOF 5600 CH:COLUMN_NAME ACQUITY UPLC T3 column (100mm×2.1mm, 1.8µm, Waters, UK) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5600+ TripleTOF MS:INSTRUMENT_TYPE Triple TOF MS:MS_TYPE APCI MS:ION_MODE POSITIVE MS:MS_COMMENTS XCMS software (verison 3.4.1） #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS μg/100ml MS_METABOLITE_DATA_START Samples DW1 DW2 DW3 SW1 SW2 SW3 Factors Treatment:control Treatment:control Treatment:control Treatment:Moisture treatment Treatment:Moisture treatment Treatment:Moisture treatment (-)-Riboflavin 3585.031947 3412.155023 3749.759135 3315.891191 3677.34753 3374.024012 (??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid 12428.00333 11465.97163 13350.67236 22827.93395 22075.14201 27407.13726 (2'E,4'Z,7'Z,8E)-Colnelenic acid 397130.9952 437731.6485 363946.7655 659922.8832 575060.4224 638050.5028 (2R,3S)-2-methyl-3-propyloxirane 4782.05107 4818.031024 3455.404714 7682.905709 10683.92685 2559.631765 (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 10901.5548 11473.99053 11049.17982 11454.41023 11710.23516 11424.95399 (4-Aminobutyl)guanidine 641.6775726 760.5789911 717.1246874 1430.396303 1582.135626 1613.078814 (E)-2,6-Dimethyl-2,5-heptadienoic acid 7704.308267 7886.802067 7781.37272 9537.178151 9837.438042 10057.3668 (E)-6,10-Dimethyl-9-methylene-5-undecen-2-one 2352.924404 2438.909114 3477.161684 2515.615821 3620.926475 2701.260945 (S)-(+)-Citramailc acid 3184.774683 3114.353906 1345.171831 2515.001658 2242.766547 2796.778202 (S)-p-Mentha-1,8-dien-10-yl acetate 15860.39078 13150.22121 13518.28097 13952.7701 16860.15825 13088.86817 (S,E)-Lyratol propanoate 1943.1477 1731.629542 1726.936512 2005.609784 1916.638313 3265.79181 (Z)-1,3-Octadiene 6187.998603 6450.432386 6360.498065 6554.037395 6221.420602 6708.250762 (Z)-Farnesol 3480.547622 4943.460777 3134.839204 3224.019621 3173.461566 8719.046597 (卤)-Tryptophan 38319.76486 36229.94242 35315.75224 42683.63936 41417.96794 44744.14592 .alpha.-Hexylcinnamaldehyde 5218.573366 4870.475331 5482.935758 8657.507376 10013.31501 9617.118512 .beta.-Damascone 1831.055107 1480.561187 1576.582923 2012.740536 1892.789082 1960.595809 .gamma.-Dodecalactone 1352.389258 1701.040968 1601.564736 1373.258803 1468.161389 1480.259962 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 905.5210745 691.1775374 549.4946013 850.6022168 1253.31308 929.1146597 1,24-Dihydroxyvitamin D3 7072.245934 7340.65797 44196.95871 12820.74627 1342.853673 2804.9543 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 3074.896438 2058.850595 1971.5511 2684.49641 2628.899154 2570.67372 1,3,5-Benzenetriol 710.546403 712.7334184 704.8170699 750.584809 637.32272 771.8062654 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone 2610.784551 2877.217958 2862.822201 2717.147378 2969.751672 2591.516155 10-Undecynoic acid 2064.980847 2930.5452 3644.372479 2878.639628 3191.687119 2316.816576 11,12-Methylenedioxykopsinaline 5435.948208 3251.345022 3481.595518 7827.184559 7283.95641 5982.495639 11.beta.,21-Dihydroxy-5.beta.-pregnane-3,20-dione 5987.884071 6072.473171 6011.85614 16394.97562 16707.37097 17048.42299 12(13)Ep-9-KODE 21632.39769 20962.20774 24720.64487 22740.52168 24039.09439 23614.65732 12,13-Dihydroxy-9Z-octadecenoic acid 2374.026241 2372.508284 2518.848367 1458.001618 1479.291048 2601.769695 13,14-Dihydro-15-ketoprostaglandin A2 15672.86747 24661.78015 26078.01408 41775.48028 45252.17948 49161.26487 15-deoxy-delta12,14-Prostaglandin J2-2-glycerol ester 3283.214746 3357.151867 3338.590528 2109.559308 1862.977584 2029.811244 17-Epiestriol 30332.63955 31319.63729 31158.72532 29998.29936 17928.11973 30299.37509 1-Kestose 6592.791692 7603.746047 6963.076901 3037.28288 3409.720969 2812.684926 1-Methyladenosine 2340.66256 2231.303608 1985.18167 2790.79591 2699.070418 2585.246393 1-Octanone, 1-(4-methoxyphenyl)-2-(1-pyrrolidinyl)- 840.8997647 701.9467785 775.7335538 621.5137269 896.8626313 440.5948029 1-Pyrroline 23441.60378 21723.28722 22964.65269 8479.377254 7662.589352 8079.421357 2,2',3,4,4',5',6-Heptabromodiphenyl ether 1260.766277 7831.174538 3782.951025 2154.847592 3047.455953 5640.145384 2,5-Dimethyloxazole 11923.73303 11843.29558 10358.56896 13281.13974 12390.8935 11956.13176 2,6-Dihydroxybenzoic acid 2058.70725 2212.568934 2274.437098 4024.150357 4372.947214 3987.227588 20-Hydroxyarachidonic acid 7826.011476 4696.106325 6536.804996 6078.957954 6262.60031 6055.700011 26,27-Dinorcholest-5-en-24-yne-3,20-diol, (3.beta.)- 9202.971141 10432.18215 9367.941015 10798.57081 10889.26308 11829.07618 2-acetoxy-4-pentadecylbenzoic acid 24394.49178 26861.35866 40478.13091 30340.11508 24838.74953 34918.53505 2-Aminoisobutyric acid 12076.49188 12583.402 10229.43711 9777.378015 6366.922069 9430.888188 2-Aminonaphthalene 1984.443566 2017.598694 1908.966418 2201.918892 1894.159429 2187.822193 2-Benzoxazolol 420.541128 621.0720369 526.5861743 400.039549 715.8478704 393.8868957 2-Chloro-3-deazaadenosine 2060.842385 2017.163456 2208.589267 1356.386788 1502.72152 1539.529457 2-Coumaric acid 36341.17349 33680.31695 32167.23639 27804.58571 32731.29365 28006.57563 2'-Deoxyadenosine 637.5621236 551.5359726 646.7564372 385.2533865 348.29416 369.1633039 2-Hexyl-4-pentynoic acid 9312.267268 10584.76095 9600.752321 9499.245058 10029.79759 9905.135724 2-Hydroxy-3-methoxybenzaldehyde 4047.800229 4019.50113 3963.687883 2027.819147 1997.559313 2200.459915 2-Hydroxycinnamic acid 26024.30811 24467.95073 22539.60528 17225.5807 16499.34598 16370.2274 2-Isopropyl-5-methyl-2-hexenal 2921.564375 3235.851225 3276.290335 3718.037839 3740.298655 3163.210693 2-Linoleoylglycerol 13655.71344 15813.84366 15839.31641 10770.35278 11653.49624 8131.186566 2'-O-Methyladenosine 17636.64982 17158.57007 18003.80575 14526.58961 12707.41971 15568.73352 2-Phenylacetamide 147587.1858 154991.0169 138488.6896 135278.3696 128698.7979 127705.8967 2-Piperidinone 55961.67078 73801.1272 75247.14166 55814.92556 73101.91491 48481.95431 2-trans-4-trans-7-cis-Decatrienal 2323.340172 2229.265399 2450.01016 3046.871671 3178.510434 3185.105384 3-(4-Hydroxyphenyl)-1-propanol 9417.797648 4060.401898 7670.819984 5133.250422 5707.09817 4878.51015 3,4-Methylenesebacic acid 13050.77911 11759.13467 14347.39973 16851.02774 10319.64715 11099.63419 3',5'-Cyclic AMP 761.3612367 827.2030967 739.0470384 1181.013307 1008.956196 1131.760801 3,5-Dimethoxycinnamic acid 4058.435366 4325.486522 5313.052472 2913.962015 3078.637568 3340.490258 3beta-Hydroxycinnamolide 2098.180121 2657.619996 2681.03286 3611.264901 3735.872037 5112.590048 3-Deazaadenosine 4623.100985 4420.746574 4539.76193 6860.93984 5853.32704 8242.844409 3-Hydroxyadipic acid 29104.97765 32955.70168 31258.6417 30587.21483 31781.41959 27855.55328 3-Hydroxyadipic acid 3,6-lactone 470.4834004 625.502865 576.7184225 519.3188369 689.4465549 539.4033923 3-Hydroxyanthranilic acid 655.6220747 520.87897 474.0069292 531.8493881 628.4727357 739.4274035 3-Hydroxybenzoic acid 4917.822615 5080.589101 4713.742808 2459.97198 2523.413257 2649.0626 4-Coumaric acid 3486.679799 3479.481959 3393.173315 2101.797442 2035.151359 2074.695799 4-Hydroxybenzaldehyde 3709.76952 3462.913562 3538.958528 1602.263082 1528.317625 1781.070714 4'-Methylacetophenone 13256.67476 12367.02756 14900.70208 22750.00897 22405.71392 25878.63239 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one 12616.00924 12252.97828 11824.30154 10027.91689 10290.88514 10007.72249 5.beta.-Pregnane-3.alpha.,17-diol-20-one 1834.085696 1597.236451 1094.10143 3454.43155 2756.980597 2874.017482 5-Methylcytosine 11179.14134 11383.62332 10629.71319 5355.919615 5590.615389 5619.808522 5-Methyldeoxycytidine 6237.628205 5922.012623 6260.162795 3426.018842 3628.969732 3414.187481 5'-S-Methylthioadenosine 668.2230057 722.4515073 657.6786961 318.4833175 861.9212381 785.7423899 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 252319.3161 219945.7268 263560.2044 241005.0774 244657.7853 260936.2359 7-Methylguanosine 870.0038489 913.1599064 920.0767267 1079.424584 1200.06808 1133.223707 8(9)-Epoxy-5Z,11Z,14Z,17Z-eicosatetraenoic acid 8204.960627 7819.968155 12669.93185 6052.225021 7226.752799 7748.540295 8(9)-Epoxy-5Z,11Z,14Z-eicosatrienoic acid 802.8549366 404.851021 865.3088775 1386.425173 1385.93543 1301.088063 8Z,14Z-Eicosadienoic acid 9458.177348 8197.898641 6993.247909 7582.375945 8549.862909 8559.515365 9-(Benzylamino)-1,2,3,4-tetrahydroacridin-1-ol 9567.576278 12665.10678 10683.23152 10109.30251 9974.417094 10099.72676 9,10-DiHODE 6950.860117 7156.004487 6100.384711 5318.345615 5162.790486 5706.447987 9,10-Epoxyoctadecenoic acid 32788.68143 26660.181 27490.99295 25515.89094 19645.82646 19631.66392 9,12-Octadecadiynoic acid 585566.7091 604860.4653 610863.7454 581335.805 621939.3573 660475.9188 9-Oxo-10(E),12(E)-octadecadienoic acid 7926.225895 6390.952145 5630.983535 13209.24559 10815.36624 13138.60384 9-Oxo-10E,12Z,15Z-octadecatrienoic acid 146641.9605 166083.7345 140391.8782 162165.0189 108405.8721 164481.8522 9-Oxo-11-(3-pentyl-2-oxiranyl)-10E-undecenoic acid 43263.36765 46880.42106 94400.21593 41068.55038 39283.2082 36922.77715 9-Oxoprosta-10,12Z,14E-trienoic acid 7915.832608 6852.636681 8806.931727 9928.344287 8865.969322 9520.77006 9Z,11E,13E-Octadecatrienoic acid ethyl ester 4076.347932 3630.000248 8858.31538 4907.280268 6134.928715 8367.465838 Acetyl-DL-carnitine 585.7112872 1033.743759 503.7644543 1083.781703 1077.442304 1193.525745 Acylcarnitine 13:0 23414.61916 5430.478659 6711.215406 14385.16111 18410.08328 13956.19107 Acylcarnitine 14:3 1009.146904 986.1656367 1001.906636 1496.684252 1658.161296 1780.377358 Acylcarnitine 15:2 1798.529804 1892.675637 2059.96282 953.3637333 921.6451005 315.2598982 Acylcarnitine 15:3 9638.206439 9098.068735 10433.33398 2720.39614 1756.248501 1752.293122 Acylcarnitine 18:5 378.4824709 381.9863493 371.6622806 834.4595687 861.4209726 757.1109874 Acylcarnitine 19:4 1730.555643 1415.971559 1745.935271 2597.605413 1784.765183 2302.222062 Acylcarnitine 21:5 1210.243398 1176.64842 790.4046581 2594.803707 2374.916723 2468.421983 Acylcarnitine 22:5 467.0015215 396.6314516 436.0222249 952.232952 962.8228839 740.0909801 Adenine 131926.7313 112454.6387 112725.9002 105761.2689 111823.7871 111066.6093 Ala-Phe 4055.465039 3876.646825 3902.909681 4015.899888 3501.475788 3293.112264 Ala-Tyr 2871.324654 2642.122274 3223.832046 2815.631411 2963.267503 2823.424578 alpha-dihydrotetrabenazine 602.3517295 697.6539973 624.7716092 870.3146659 893.865581 900.1640296 alpha-Ionene 6286.982203 6043.858555 5775.098683 6537.113603 5711.441985 6694.014008 alpha-Irone 4212.78546 4211.078799 4034.220512 7299.140256 6212.400349 6932.565836 Ambronide 137989.6699 125550.3642 137454.666 170304.3574 161569.5245 165766.7274 Anileridine 37259.97793 38624.97701 34298.6953 28586.43141 27790.52741 29873.07985 Apigenin 6-C-glucoside 8-C-arabinoside 49622.41693 54101.31648 52146.34966 33674.35246 32687.6644 31518.90983 Arginine 2293.028613 2408.273535 2955.038822 2611.841725 2664.57604 2494.081524 Arginyl-Proline 6227.356998 6754.458829 6807.324909 8578.366668 8449.909758 8946.107746 Arg-Leu 1755.844987 476.0561527 2069.062269 3427.384112 3205.832877 3059.260151 Ascorbic acid 6-palmitate 2902.37575 3552.31094 3599.603184 3309.464539 3131.708267 3147.458281 Asn-Phe 7241.781931 7532.668035 6596.734818 6759.504648 6896.370871 6928.413567 Asn-Pro 3314.771824 2804.066378 1888.352249 2758.461903 2616.266155 2920.96406 Asparagine 5545.172354 5308.831436 5744.738299 5237.044599 5296.601612 5345.785005 Aspartame 3140.778661 2871.321229 3293.261061 5250.118195 4325.348003 4299.375735 Aspartic acid 12707.82139 12309.53148 12367.71436 8150.90028 8104.139958 8119.725124 Aspartyl-Leucine 18627.44575 18293.26771 17647.06603 17204.25648 18226.09835 17914.24769 Asp-Pro 1423.818314 1854.030102 2001.071084 2748.367997 3205.991415 2631.071681 Asp-Trp 3092.842586 3335.534295 3103.745008 3259.031305 3081.594457 3519.809985 Asp-Tyr 4848.842102 4485.03895 4554.649175 4711.351683 4572.53909 4777.101553 Beclomethasone 1431.703726 1550.68264 1739.658963 3434.278237 2491.936481 3996.745303 Benzeneethanamine, 2,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-4-nitro- 2606.419548 1949.642084 1826.772595 1315.952552 1149.292924 1163.414552 Benzophenone 5917.901723 6169.736721 5630.899259 7454.935668 6388.853163 6575.24298 beta-Alanyl-L-lysine 2336.551186 2071.236777 2312.146955 2411.501386 2402.7254 2177.986417 Betaine 4270.377991 5102.811634 5646.50218 5001.500933 4221.277143 4871.052386 beta-Santalal 1982.067099 1983.346257 4362.789088 2050.36711 2132.652172 2519.819635 Bufalin 2566.514648 3270.497526 4026.49847 7625.9718 7907.810409 7923.638294 Butyl 4-hydroxybenzoate 11123.94168 11878.18193 9577.592873 10917.60148 10067.50554 9194.428555 Cadabicine 5215.097138 4692.572749 4684.741289 4749.954882 5007.675389 5002.533106 Carbetapentane 49677.43146 48762.37951 45547.46161 52807.05955 53391.08158 56335.09927 Carnosic acid 128909.8058 187244.1549 102956.6123 188815.0021 157453.2201 193708.0368 Cer(d18:0/14:0) 6177.36734 5199.835825 4877.299842 5421.775765 4763.91078 5279.812035 Cer[NS] 34:3; Cer[NS](d18:2/16:1) 2380.300963 3462.5903 3769.753734 10824.44834 9837.916484 8457.997699 Chlorogenic acid 497.0576636 806.6743613 511.5069875 6609.880085 6491.640785 6033.441886 Choline 241604.0707 239368.8126 236567.4604 173563.7719 170602.9315 177037.7973 cis-5,8,11,14-Eicosatetraenoic acid 2914.116737 3563.629265 3757.228861 26541.8485 24288.80937 25815.39842 cis-5,8,11-Eicosatrienoic acid 13043.8674 13730.10755 21157.02763 13173.48007 13935.88329 14477.52978 Clenbuterol 8818.525264 9556.852524 10615.94321 12430.76238 13090.16464 13318.10719 Clindamycin 2022.467459 2195.720362 2320.361237 1345.95876 1514.721365 1142.076518 Cordycepin 1180.737551 1159.626519 1084.260279 1203.994309 1262.811089 915.339558 Corticosterone 20191.32472 20593.924 21219.99049 42904.80604 50118.89481 50077.79822 Coumarin 8887.348076 8724.806688 8383.199079 5905.786436 6597.549059 5966.178873 Curcumol 8401.850587 8975.787587 10271.73988 5951.650298 5327.632922 5921.141295 Cyclic GMP 1269.988417 1134.529394 1159.0956 1561.672042 1183.537758 1236.243642 Cyclohexanecarboxylic acid, 1-phenyl-, 2-(4-morpholinyl)ethyl ester 6164.082693 5929.60821 6617.793605 4702.976023 4712.911142 4956.487276 Cytarabine 66179.7043 68687.16815 66354.3485 63619.69348 63309.76447 56645.67667 Cytosine 38603.30378 39090.28311 37679.40472 30270.81495 29896.02043 29902.60175 D-Alanine 17748.20285 15267.9329 15422.43685 14936.55733 15408.39292 15205.5435 Deoxycytidine 7752.44863 7020.913076 7346.771183 4836.652295 5013.154698 4893.850451 Deoxyguanosine 15889.16174 15460.65264 17734.64253 18805.92539 18537.261 19156.01211 DErySphingosine 570.9787623 1191.084139 574.779985 1053.584906 1114.174694 961.9919186 Dexmedetomidine 3238.94723 3547.557354 2639.306014 3588.347647 3854.685013 3529.913027 DGTS 21:1; DGTS(2:0/19:1) 24303.41075 12544.6471 16883.00923 12157.25291 13571.10556 12199.22886 Di(2-nonyl) phthalate 40332.43837 66657.08582 19777.3994 117078.9998 110854.3206 23843.40372 Dibutyl phthalate 2294.17816 2566.466579 2340.728742 2950.982352 2353.660184 2630.148493 Diethyl phthalic acid 4801.649658 5031.694751 8588.019206 4628.631103 7585.514631 5622.52693 Dihydrojasmonic acid 7070.981347 5881.98251 6489.402343 4147.625414 4648.732906 4331.347301 DL-Leu-DL-Val 17153.91886 44122.83757 17806.41665 44981.79589 45632.09589 46495.43651 Docosatrienoic acid 13604.0943 12601.36139 11990.06739 15740.36365 15338.79255 17710.91697 Dodeca-2(E),4(E)-dienoic acid 5015.634496 5104.562434 2859.601032 5388.546121 5237.437288 5664.22824 D-Pipecolinic acid 18972.00598 21799.93346 21388.09639 22456.96701 21760.31905 23093.93581 Drofenine 43405.94345 40795.90082 44896.92148 33839.371 44028.8494 44953.7684 Dronedarone 625.5181576 924.0385736 1015.88528 2304.056575 1748.66463 3034.913526 Eremopetasinorol 2894.172974 5793.880833 1978.140431 5973.517298 5983.257482 2844.448448 Erucamide 106727.7371 113903.241 111605.2091 122258.3338 112855.6038 109767.3093 Esprocarb 14251.53786 14102.71461 13915.81324 11992.55435 11946.32327 10898.6349 Ethanone, 1-[1-(2-cyclohexylethyl)-1H-indol-3-yl]-2-(2-methoxyphenyl)- 2854.161978 3134.770446 2668.14239 18027.03459 18018.9686 10102.74886 Ethenyl acetate 12347.3868 13041.64257 12799.67833 12998.37951 13381.41937 12405.46666 Ethylparaben 4306.858149 4437.36181 4460.147026 4518.010583 3197.569862 5217.122138 Fenpropimorph 59713.67031 57803.07261 64152.98339 52910.80914 54972.01137 54494.9368 Furanylfentanyl 1617.627852 1607.115749 1245.688159 1650.419337 2274.318964 1813.612889 Gabapentin 83001.05313 79418.00887 80392.39029 74067.75148 76189.9102 79126.68046 Galaxolidone 19846.11796 7257.431914 7714.54119 11049.18564 10370.31097 11356.42835 Gardneramine 771.8531387 1325.982768 964.5664658 1066.208062 1377.768352 1091.149778 Geranylcitronellol 568228.9225 554772.6709 499510.4045 3068578.806 2369468.479 2951873.094 Gerberinol 4885.735757 8351.652253 6080.478505 6259.249229 6903.755248 5830.958631 Gibberellin A64 28397.54568 28395.39951 27956.33265 39249.3787 36691.17821 40850.02728 Ginkgolide B 4543.779049 3753.50479 4422.905763 3431.164882 3404.636391 3272.398343 GlcADG 34:2; GlcADG(16:0/18:2) 26094.46163 25381.70005 26738.31028 9602.93203 22204.16508 1226.353511 Gln-Leu 18873.99841 19771.17225 29108.57536 16098.32981 16884.19536 18398.30188 Gln-Phe 3223.556356 3295.430115 3603.156443 8581.639341 2739.677368 2863.517572 Glucose 6-phosphate 5164.528938 7057.405746 6028.453387 3684.33031 3609.93875 3778.990545 Glu-Gly-Glu 4458.34008 4309.083846 4844.054676 3768.006676 3658.776717 3310.896982 Glu-Leu 2749.497971 2189.82603 1861.641357 1827.719399 2121.339092 2157.057753 Glu-Phe 3933.468823 4832.323845 4083.412262 4317.514922 3789.037682 3221.267731 Glutamic acid 1447.691637 1123.597738 1069.868476 1019.623623 1145.315879 1173.548206 Glutamine 16396.25733 16260.04927 16394.01235 13982.86897 15953.15733 15276.77564 Glu-Trp 2248.709799 2025.55358 2178.147167 2879.837547 2528.94915 3471.442522 Glu-Val-Phe 13211.03846 5596.421247 5496.450701 4281.266418 3707.415934 3632.284433 Glycyl-L-norleucine 17662.69966 18014.48881 16871.77604 17564.87212 19231.58689 19042.15357 Gly-Lys 1491.711251 1552.055181 1690.509712 1766.139395 2027.882224 2090.897331 Gly-Phe 8337.171494 8811.696643 9985.291146 9094.60604 8020.40306 9247.987845 Gly-Pro 6812.241202 5149.288586 5094.23993 5339.74699 5644.429225 4849.611159 Gly-Trp 1549.602493 1378.140323 1474.037396 1796.518947 1660.010685 1974.491354 Gly-Tyr 3900.004682 2516.869582 2494.265676 3914.899973 3679.2952 3899.131583 Gly-Val 6484.466931 6247.312642 6184.456619 5753.736816 6133.643128 6061.445215 Guanine 48470.36528 53351.5709 53534.51859 32056.83164 43946.12927 75544.62618 Guanosine 10437.76378 10554.74395 10997.44213 21127.03672 17589.4257 21595.84057 Guanosine-3',5'-cyclic monophosphate 1195.118694 1401.277227 1149.43156 1532.256599 1675.461913 1665.631499 Hirsuteine 22816.9182 22884.94188 23036.37616 17561.03086 17737.9191 19262.44091 His-Leu 10168.30341 9234.487521 9207.801176 9831.223261 10675.7317 9226.701723 His-Pro 2627.715814 2291.813598 2504.835707 2459.169325 2698.208518 2611.848789 Histidine 10984.7622 9642.475709 10697.50744 6793.51141 7202.154998 8273.329757 His-Val 3357.108839 2246.775335 3017.562461 37062.18445 2950.09778 2463.457556 Homoorientin 1440.319679 1951.378307 1813.282788 3440.319126 3205.799772 3075.07982 Hydrocinnamic acid ethyl ester 2591.410181 2796.861958 3993.127577 1200.485543 2579.536404 1451.980536 Hydrocortisone 1514.478056 3613.072794 1509.085931 3286.814073 3434.997529 3388.018406 Ibuprofen 1898.40447 1383.85306 1858.152836 3170.151495 3135.938521 2662.106944 Idoxanthin 8559.453844 7226.38018 8344.417513 9547.167886 9821.038031 11990.45438 Ile-Ala 30292.93078 15665.49992 14840.63426 30939.49025 22623.3622 29562.71847 Ile-Arg 6797.082872 6854.223334 7224.477448 7556.19988 8639.19889 8966.383805 Ile-Gln 17470.91482 15981.57891 16071.93968 11706.93477 10140.43263 9805.020206 Ile-Lys 4503.182051 3836.826917 4157.64217 4468.010867 4652.780859 4478.06821 Ile-Pro-Ile 2245.328247 1578.90454 2205.677865 1810.702427 1882.063701 1494.493749 Ile-Thr 7251.040984 6727.383343 6558.544245 3357.138946 2879.51937 3279.680589 Ile-Trp 5948.488712 7865.979825 5469.095172 9180.423112 8749.037028 7912.169008 Ile-Tyr 8251.044554 8081.41371 8125.287334 9054.175002 8425.61346 9394.166958 Indane 5563.232101 8058.919305 8076.769231 11017.59253 13744.8855 10150.40703 Indole-3-carboxyaldehyde 2240.676369 2343.453383 2573.69689 2832.542958 2554.096269 2945.391543 Iressa 1657.540563 1596.204898 2142.126157 1378.286322 1898.104404 1728.25785 Isoleucine 246604.5908 229444.2628 238212.8727 213708.0678 239425.7556 219473.1364 Isoleucyl-Leucine 87866.00435 100131.2233 94602.40689 110531.5849 123287.7237 102994.8288 Isomaltose 4694.895259 8893.810795 4584.158364 3432.564289 3582.614682 3616.320991 Isonicotinic acid 5034.949286 5061.443882 5578.942256 6163.365187 6049.957775 5770.965011 Isoreserpin 74683.97784 21225.58966 23758.19675 80594.63407 78611.18204 69001.90227 isorhamnetin 2075.178532 2261.4931 2143.436811 1357.577551 1534.80356 2019.360586 isorhamnetin-3-O-rutinoside 4732.505918 5282.986298 7295.568474 2027.504604 1749.874263 1610.757114 Isothankunic acid 1631.591934 1689.0327 1799.283045 916.6925262 987.700428 837.6689612 Isovitexin 3813.474019 3619.99116 3231.614138 3503.930562 3277.213806 3674.937973 Isoxanthohumol 1531.29499 1761.2314 1823.035866 6019.008293 4387.307 5547.436477 Jasmonic acid 4842.183851 4995.992568 4758.765359 5271.470099 3073.597143 3106.443177 Kaempferol-3-O-rutinoside 3301.218769 3656.715418 3372.635507 4540.992473 3691.746516 3722.617259 Keracyanin 11598.12258 12893.18509 11982.0972 11900.81048 12406.79452 12327.06472 Kynurenic acid 782.3145643 846.9968023 729.3758918 1309.34869 1349.939243 1164.257291 L-5-Oxoproline 18374.53128 17744.34274 16679.9378 15284.77003 14503.41276 15383.41832 L-Alanyl-L-norleucine 16048.11439 17118.76213 15890.0849 9968.652066 10269.28779 9873.539191 Leu-Arg 3164.965247 3600.610189 2950.438709 3799.106177 2930.467058 2975.355621 Leucodopachrome 2814.198364 2343.732262 1803.236156 5274.24049 5502.671641 4575.983873 Leu-Glu 21224.21091 21963.90634 22890.06484 27634.05288 27482.18094 29740.09442 Leu-Gly-Leu 10886.34178 12130.695 12505.44387 7700.635987 9349.373095 11049.67971 Leu-Pro 105840.3088 103394.4587 104794.3899 109454.5261 113224.4845 113629.3359 Leu-Thr 13609.26121 13487.11053 13854.18529 19042.89242 19969.0724 19692.05959 Linoleic acid 29531.15196 32241.20707 32210.80453 21840.20058 23641.70421 23301.02392 Linsidomine cation 8774.195527 9450.605592 8897.277254 11449.9296 20276.57862 9851.130798 L-Methionine 10115.36331 7518.76356 7577.583739 7008.863748 7646.554586 8663.235858 Lovastatin 9556.768831 10905.74426 9055.677082 11852.72441 11728.9568 10650.73776 L-Pipecolic acid 10857.88783 13518.24913 8863.485851 5790.669856 5109.28314 6079.624556 L-prolyl-L-proline 11896.75267 11366.12355 10224.13069 9742.466628 9167.228951 9129.177996 Luteolin 1118.953396 3589.57354 4033.462739 1489.868338 3011.974932 1432.191606 Lysine 31165.03923 34108.06386 32820.07119 33529.03338 33298.83638 37572.19628 LysoPC 16:0 7717.20108 40590.19884 28313.05952 34787.60653 3632.654234 7733.674241 Maysin 1745.985565 2268.020246 2088.113625 5259.18293 4918.030757 4729.833268 Melilotigenin 7325.713245 4739.329425 4718.607174 7449.918035 7742.071912 7116.20037 Meperidine 1981.220336 1916.96653 1981.805892 2849.111538 2395.480992 2713.876488 Methanone, (4-hydroxyphenyl)(1-pentyl-1H-indol-3-yl)- 3003.035971 3034.471158 2736.281977 2417.220154 2273.527715 2332.507776 Methionine 1534.234818 1777.296252 1642.881577 854.9363946 1178.6481 640.0299131 Methyl (2E,6Z)-dodecadienoate 244294.1551 221606.6204 211560.4795 231790.2499 231104.8414 205268.6805 Methyl dihydrojasmonate 24168.37972 19141.48541 37770.65181 13864.70097 17307.72705 20455.07522 Methyl jasmonate 2439.632732 2482.816048 2580.472419 2012.917403 1679.342141 2195.438736 Methylgingerol 43563.96662 44136.28194 44924.55344 32123.8998 46112.53412 32463.65472 Monolinolenin (9c,12c,15c) 12430.7697 15496.41245 14389.46828 12421.09595 12254.16457 10966.9968 Moupinamide 593.2756429 623.2127172 511.9219239 2669.137614 2554.896029 2754.456939 Murrayazolinol 55010.97296 52695.38533 53526.35343 38063.15596 36947.47747 38317.55677 Myclobutanil 765.9441174 796.2590618 663.0489228 523.8462088 456.7039373 548.0156417 N,N-Dimethylguanosine 2177.290998 2061.087679 1988.454019 1769.107469 1345.768013 1305.961224 N,O-Didesmethylvenlafaxine 13697.10478 18453.30635 12031.23877 12369.64589 9324.962771 12947.48086 N4-Acetylsulfadimethoxine 5995.674536 5324.393945 5515.566573 5748.61976 5102.749567 5139.550325 N-Acetylamphetamine 1424.813649 1595.608945 1600.294094 1190.2855 1324.675826 1139.238806 N-Acetyl-L-phenylalanine 14817.88659 11052.46513 12917.98948 1969.901368 2012.957179 1807.058021 Nandrolone 133276.5695 150594.2638 172088.4588 94369.72448 89690.97804 94906.24737 N-Carbamoylputrescine 16514.08141 15738.56378 14246.48129 18096.56742 16741.71741 18255.13367 Neomenthyldiphenylphosphine oxide 8055.925866 5406.520423 5740.135284 4777.149536 3890.076437 4036.768023 Nerolidyl acetate 19856.22088 19279.27456 18927.52758 7874.96869 8939.820879 8868.352343 Norecasantalic acid 9862.556324 12372.28906 10800.87863 10789.89587 10051.2701 9170.869608 O-(4-Hydroxybenzoyl)tropine 2605.573715 2631.780786 2943.159841 2539.208049 2384.991477 2903.661607 O,O-Diethyl phosphate 990.0776671 732.1390954 415.5154061 459.4739182 1535.979025 1442.876248 Octyl 4-methoxycinnamic acid 73989.93939 77370.7031 75263.48367 101960.5899 127489.9982 127192.1565 O-Desmethyl-cis-tramadol 81372.96807 74056.16761 76854.98909 69795.16045 65994.45381 67350.03064 Oleamide 15778369.39 15903732.32 14988020.22 14531149.52 15865447.57 15410790.49 Oxandrolone 4582.65971 6795.240964 6577.531321 8580.788217 8388.159608 10395.65324 Palmitamide 3284821.396 3055200.706 2852964.846 2689812.603 2382041.556 2724224.481 Palmitelaidic acid 172116.6109 169623.8464 173314.0914 138199.5194 138791.2127 137820.7008 Palmitoyl ethanolamide 4825.268272 3100.898201 4345.985468 3482.587745 4369.23367 4986.327737 PC(14:1(9Z)/16:0) 1219.602014 1645.257518 1886.788732 1535.462411 1344.7078 1861.358485 PC(15:0/16:1(9Z)) 1855.090274 1490.829281 2083.600276 1831.912022 2282.527843 2318.019499 PE(16:0/18:1(11Z)) 3335.135277 2854.422354 5035.519807 980.4043767 1674.352729 1464.836149 PE(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)) 2301.024305 2664.172867 2160.155977 4256.679595 3875.176124 2691.12021 Penicillamine disulfide 5176.882891 5205.796865 5329.685976 8087.587772 7815.839938 7580.952544 Pergolide 21803.47681 22522.77697 20849.90584 60458.21609 58608.96164 61557.38845 Phaeophorbide b 444727.614 463570.9454 484068.9915 920605.0066 962484.5346 793470.4362 Phe-Ala 969.5778165 1142.001331 1232.61111 1031.790285 1041.149431 1633.043968 Phe-Asp 2450.313024 2194.769909 2252.36707 3639.595998 3402.65448 3788.893213 Phe-Gln 916.0553459 915.9779698 1003.06408 1201.561746 1401.371591 1383.204396 Phenylacetaldehyde 3325.830773 3432.907991 3531.844712 10024.71247 9587.862488 10652.97031 Phenylalanine 215955.8019 204746.9992 206576.426 214768.8534 207380.4175 193681.7168 Pheophorbide a 14618.13327 13058.86523 9814.483122 5814.588985 17024.09239 1937.580858 Phe-Pro 37500.46554 28323.53855 28899.52553 32838.01163 31209.77244 32469.80269 Phe-Thr 1068.070294 919.8330118 1054.82845 1918.23489 1589.430238 1892.422702 Phe-Val 337.1575442 419.4420152 632.5706774 497.2389585 551.3824978 487.7726411 Phytosphingosine 1113.946834 754.0963385 1237.980377 966.9180498 1191.441479 936.4475999 Piperidine 68820.73192 115153.0364 73701.65867 121829.1935 121891.9909 102385.3994 Proline 124042.9498 124505.062 131781.0956 43787.62012 43942.31224 44640.98602 Propanediamide, N1-(5-chloro-2-hydroxyphenyl)-N3-octyl- 3603.013074 3545.407003 2784.910597 852.0207375 2584.319586 1823.610035 Propofol 2995.743114 3315.092676 4076.089752 3055.160594 5103.282011 3171.735185 Pro-Pro 22738.37954 21491.79659 21453.41329 24534.89764 27166.56594 24616.99408 Propyl 2,4-decadienoate 2430.616362 2158.542561 2469.703339 5307.783675 2764.016529 2972.746961 Prostaglandin B3 241426.1286 268529.5263 345875.1897 410660.6557 743173.7344 508509.4486 Protoanemonin 5131.514498 5457.357351 6463.803581 5447.98913 4701.345283 5683.639227 Puberanidine 2159.717255 1707.752157 1918.116333 3811.36216 4898.249475 3762.991062 Punicic acid 85333.45136 81594.43171 59002.50304 80525.96863 81442.12291 84865.74834 Pyroglutamylvaline 5214.292425 5584.457067 4972.087929 7224.116526 6658.692464 7411.856526 Pyrrolidine 4513.335259 4555.839236 4558.933294 4804.290613 4834.547244 5697.149527 Rishitin 1803.341707 2067.220516 2039.203991 2099.960158 2112.189334 2292.339878 Robinin 708.7899359 933.6852041 882.0177077 1691.930831 1641.175937 1975.067626 Saponarin 21324.23443 22481.74772 21819.86452 14415.20642 13275.55678 14443.78839 Sclareolide 3745.316015 3661.963845 4368.710587 3438.135939 2757.380043 3325.034106 Ser-Ile 18888.53498 18214.2069 16933.50249 16160.29175 16625.58418 16404.35486 Serine 14356.3018 14048.63062 14828.03702 5192.573902 4997.493172 5372.379163 Ser-Lys 1355.921034 1382.84655 1831.213692 1497.138905 1440.378807 1673.452594 Ser-Phe 7584.159149 7583.867218 7790.699341 7668.588048 7455.635225 7890.817057 Ser-Pro 3391.566429 3249.858098 4073.907267 3501.066967 3544.264628 3065.497728 Sinapic acid 1490.534873 1198.733247 1416.373948 1513.51092 1493.756904 1525.62681 Sinapoyl aldehyde 10175.7652 9267.297422 9307.797752 632.9914346 509.7842928 454.3638164 SM 26:3; SM(d14:2/12:1) 77230.62829 74762.97504 160498.0324 68429.40879 70307.00441 69954.18539 Somniferine 605741.243 609417.6815 578446.1901 351203.265 336180.6308 317773.2463 Stearamide 122905.8128 106980.0335 95801.89862 87310.90158 96019.02448 103622.842 Strychnine 11444.8073 10486.44046 10409.25808 7130.263316 6187.214715 6833.152792 Tetracycline 2486.860035 1750.012942 2404.857797 1491.188253 1457.81402 1478.818587 Tetradecylamine 1505.643523 1435.799684 1462.572253 1215.79948 1271.583746 1109.34152 TG 36:3; TG(12:1/12:1/12:1) 1094.354411 4802.275444 6469.140287 3578.482165 2790.698943 3560.062445 Thalsimidine 15671.30704 14455.08427 25169.06531 43479.60124 36392.74947 37212.82947 Threonine 10088.71605 11069.91294 10464.65251 10322.00868 10242.23976 10517.50991 Thr-Leu 26410.41981 26903.30525 25885.38728 25597.04468 26336.13908 26917.8344 Thr-Phe 6606.566959 5943.820286 5201.449821 6337.587209 6020.129081 6586.107758 Thr-Pro 3117.91245 2808.197305 2817.949478 3520.827624 2955.462861 2914.087716 Thr-Tyr 4351.801898 3892.432915 3787.161888 4042.760559 3205.534338 4938.864398 Thr-Val 8390.830345 8096.82489 7865.184639 8050.462456 7573.200494 8519.654785 Thymidine 4099.005623 3933.645603 4179.280463 2645.042782 3006.945944 2801.132328 Thymine 21102.453 21602.43427 21847.61031 15353.40028 14509.04087 15613.18646 trans-4-Coumaric acid 3355.247388 1769.035712 1352.474154 1047.300829 1668.691654 1474.296088 trans-Ferulic acid 2284.755908 2353.362219 2358.503504 2310.595611 2004.424557 2092.061069 trans-Zeatin 5095.600771 5482.42947 7256.254873 1155.76623 1172.299174 1275.079553 Traumatin 12488.58862 12594.5397 12800.0762 83467.6595 94295.02316 79302.04602 Trehalose 22087.03088 23688.58837 24042.69501 18466.73526 18049.44648 16079.1133 Tricin 7-diglucuronoside 92274.48239 97780.11592 89466.57328 80354.65131 93637.93708 87440.22761 Tridecyl phloretate 153762.6051 156303.8912 148288.9197 446728.8445 528319.8306 448170.7399 Triethylene glycol monobutyl ether 14982.11973 14123.93642 16115.18778 13581.323 14542.44634 14611.988 Trigonelline 62359.2074 61901.69095 66423.89918 17785.60611 16693.54069 17379.49053 Tris(1,3-dichloro-2-propyl) phosphate 4386.312918 3614.960311 3670.668055 3389.186629 3406.286078 3366.539128 Tris(2-chloropropyl) phosphate 2912.759309 2753.762242 2505.108064 2255.314843 2344.99598 2765.416027 Trp-Asp 1243.904326 1257.186061 1176.522234 1404.587278 1473.8175 1501.583108 Trp-Pro 4070.493202 4120.749523 6810.99348 4691.583093 3947.886638 4413.914079 Tyr-Asp 1897.667062 1731.176758 1880.281499 1970.004218 1628.545732 1821.825129 Tyr-Gln 1419.89824 1081.734382 1296.160248 1229.815545 982.0213502 1121.06976 Tyr-Gly 2436.712804 2371.316255 2073.757418 4419.768897 3583.029919 4666.820936 Tyr-Leu 7358.595109 10017.80259 7110.114531 8888.170748 8035.740783 10560.90063 Tyrosine 63982.09206 56343.3824 55306.52894 44063.32135 43481.70183 40840.01595 Tyrosyl-Phenylalanine 1063.996335 1172.884829 1293.18168 1128.503068 1589.899302 1354.94722 Tyr-Thr 1233.870888 973.5663145 1261.693134 1063.83681 1007.088009 1194.822052 Uracil 1753.867262 1827.469377 1760.641927 1392.088982 1100.042984 1633.026469 Uridine 7172.178052 6910.83391 7491.572008 6931.156004 6297.062455 6285.362578 Val-Ala 15977.09969 15696.65221 15301.69813 13668.73751 14111.93186 15282.89884 Val-Asn 1315.465532 1275.179469 1560.60804 1579.14461 1559.47145 1807.244163 Val-Asp 596.4320324 732.0975063 932.2343564 781.0026389 849.7093685 736.3768579 Valganciclovir 4344.003893 3789.469422 4414.12569 7993.062339 13101.77535 13078.06905 Val-Gly-Val 6025.360136 10851.6151 5912.068133 8135.443548 7808.990861 9319.999724 Valine 27817.1845 26871.35574 27076.09856 23646.01461 23092.48633 23487.64776 Val-Lys 1570.166495 1897.799706 1764.996617 1614.65159 1443.210217 1824.823668 Val-Phe 55046.4651 44590.59553 47640.15752 52653.19597 47254.27515 52534.51465 Val-Pro 22513.01331 22497.24592 22303.5732 28445.34376 26004.60571 27424.42727 Val-Ser 5955.33968 6900.539782 5961.073226 6717.573297 6399.081555 6920.428491 Val-Thr 9079.180049 9249.848935 8131.453743 7496.269474 7594.347633 6957.36667 Val-Trp 8777.313117 9552.537906 9470.022823 11584.93176 10823.31611 11056.00928 Val-Tyr 15843.39533 15294.75754 15361.19147 13968.01325 15491.10311 15401.38894 Val-Val 22177.90823 22180.64955 21151.77848 22285.59894 21739.85115 23645.06472 Val-Val-Val 9914.522171 9784.05626 9778.961516 8080.206958 8092.853579 7951.643176 Vitexin-2''-O-rhamnoside 10037.6238 14252.88196 9858.184392 11723.18719 10088.65018 9161.670925 Zeanoside B 1364.048694 1216.565428 1217.678046 387.2065299 478.4791646 1100.236813 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name (-)-Riboflavin (??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid (2'E,4'Z,7'Z,8E)-Colnelenic acid (2R,3S)-2-methyl-3-propyloxirane (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol (4-Aminobutyl)guanidine (E)-2,6-Dimethyl-2,5-heptadienoic acid (E)-6,10-Dimethyl-9-methylene-5-undecen-2-one (S)-(+)-Citramailc acid (S)-p-Mentha-1,8-dien-10-yl acetate (S,E)-Lyratol propanoate (Z)-1,3-Octadiene (Z)-Farnesol (卤)-Tryptophan .alpha.-Hexylcinnamaldehyde .beta.-Damascone .gamma.-Dodecalactone 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 1,24-Dihydroxyvitamin D3 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 1,3,5-Benzenetriol 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone 10-Undecynoic acid 11,12-Methylenedioxykopsinaline 11.beta.,21-Dihydroxy-5.beta.-pregnane-3,20-dione 12(13)Ep-9-KODE 12,13-Dihydroxy-9Z-octadecenoic acid 13,14-Dihydro-15-ketoprostaglandin A2 15-deoxy-delta12,14-Prostaglandin J2-2-glycerol ester 17-Epiestriol 1-Kestose 1-Methyladenosine 1-Octanone, 1-(4-methoxyphenyl)-2-(1-pyrrolidinyl)- 1-Pyrroline 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2,5-Dimethyloxazole 2,6-Dihydroxybenzoic acid 20-Hydroxyarachidonic acid 26,27-Dinorcholest-5-en-24-yne-3,20-diol, (3.beta.)- 2-acetoxy-4-pentadecylbenzoic acid 2-Aminoisobutyric acid 2-Aminonaphthalene 2-Benzoxazolol 2-Chloro-3-deazaadenosine 2-Coumaric acid 2'-Deoxyadenosine 2-Hexyl-4-pentynoic acid 2-Hydroxy-3-methoxybenzaldehyde 2-Hydroxycinnamic acid 2-Isopropyl-5-methyl-2-hexenal 2-Linoleoylglycerol 2'-O-Methyladenosine 2-Phenylacetamide 2-Piperidinone 2-trans-4-trans-7-cis-Decatrienal 3-(4-Hydroxyphenyl)-1-propanol 3,4-Methylenesebacic acid 3',5'-Cyclic AMP 3,5-Dimethoxycinnamic acid 3beta-Hydroxycinnamolide 3-Deazaadenosine 3-Hydroxyadipic acid 3-Hydroxyadipic acid 3,6-lactone 3-Hydroxyanthranilic acid 3-Hydroxybenzoic acid 4-Coumaric acid 4-Hydroxybenzaldehyde 4'-Methylacetophenone 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one 5.beta.-Pregnane-3.alpha.,17-diol-20-one 5-Methylcytosine 5-Methyldeoxycytidine 5'-S-Methylthioadenosine 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 7-Methylguanosine 8(9)-Epoxy-5Z,11Z,14Z,17Z-eicosatetraenoic acid 8(9)-Epoxy-5Z,11Z,14Z-eicosatrienoic acid 8Z,14Z-Eicosadienoic acid 9-(Benzylamino)-1,2,3,4-tetrahydroacridin-1-ol 9,10-DiHODE 9,10-Epoxyoctadecenoic acid 9,12-Octadecadiynoic acid 9-Oxo-10(E),12(E)-octadecadienoic acid 9-Oxo-10E,12Z,15Z-octadecatrienoic acid 9-Oxo-11-(3-pentyl-2-oxiranyl)-10E-undecenoic acid 9-Oxoprosta-10,12Z,14E-trienoic acid 9Z,11E,13E-Octadecatrienoic acid ethyl ester Acetyl-DL-carnitine Acylcarnitine 13:0 Acylcarnitine 14:3 Acylcarnitine 15:2 Acylcarnitine 15:3 Acylcarnitine 18:5 Acylcarnitine 19:4 Acylcarnitine 21:5 Acylcarnitine 22:5 Adenine Ala-Phe Ala-Tyr alpha-dihydrotetrabenazine alpha-Ionene alpha-Irone Ambronide Anileridine Apigenin 6-C-glucoside 8-C-arabinoside Arginine Arginyl-Proline Arg-Leu Ascorbic acid 6-palmitate Asn-Phe Asn-Pro Asparagine Aspartame Aspartic acid Aspartyl-Leucine Asp-Pro Asp-Trp Asp-Tyr Beclomethasone Benzeneethanamine, 2,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-4-nitro- Benzophenone beta-Alanyl-L-lysine Betaine beta-Santalal Bufalin Butyl 4-hydroxybenzoate Cadabicine Carbetapentane Carnosic acid Cer(d18:0/14:0) Cer[NS] 34:3; Cer[NS](d18:2/16:1) Chlorogenic acid Choline cis-5,8,11,14-Eicosatetraenoic acid cis-5,8,11-Eicosatrienoic acid Clenbuterol Clindamycin Cordycepin Corticosterone Coumarin Curcumol Cyclic GMP Cyclohexanecarboxylic acid, 1-phenyl-, 2-(4-morpholinyl)ethyl ester Cytarabine Cytosine D-Alanine Deoxycytidine Deoxyguanosine DErySphingosine Dexmedetomidine DGTS 21:1; DGTS(2:0/19:1) Di(2-nonyl) phthalate Dibutyl phthalate Diethyl phthalic acid Dihydrojasmonic acid DL-Leu-DL-Val Docosatrienoic acid Dodeca-2(E),4(E)-dienoic acid D-Pipecolinic acid Drofenine Dronedarone Eremopetasinorol Erucamide Esprocarb Ethanone, 1-[1-(2-cyclohexylethyl)-1H-indol-3-yl]-2-(2-methoxyphenyl)- Ethenyl acetate Ethylparaben Fenpropimorph Furanylfentanyl Gabapentin Galaxolidone Gardneramine Geranylcitronellol Gerberinol Gibberellin A64 Ginkgolide B GlcADG 34:2; GlcADG(16:0/18:2) Gln-Leu Gln-Phe Glucose 6-phosphate Glu-Gly-Glu Glu-Leu Glu-Phe Glutamic acid Glutamine Glu-Trp Glu-Val-Phe Glycyl-L-norleucine Gly-Lys Gly-Phe Gly-Pro Gly-Trp Gly-Tyr Gly-Val Guanine Guanosine Guanosine-3',5'-cyclic monophosphate Hirsuteine His-Leu His-Pro Histidine His-Val Homoorientin Hydrocinnamic acid ethyl ester Hydrocortisone Ibuprofen Idoxanthin Ile-Ala Ile-Arg Ile-Gln Ile-Lys Ile-Pro-Ile Ile-Thr Ile-Trp Ile-Tyr Indane Indole-3-carboxyaldehyde Iressa Isoleucine Isoleucyl-Leucine Isomaltose Isonicotinic acid Isoreserpin isorhamnetin isorhamnetin-3-O-rutinoside Isothankunic acid Isovitexin Isoxanthohumol Jasmonic acid Kaempferol-3-O-rutinoside Keracyanin Kynurenic acid L-5-Oxoproline L-Alanyl-L-norleucine Leu-Arg Leucodopachrome Leu-Glu Leu-Gly-Leu Leu-Pro Leu-Thr Linoleic acid Linsidomine cation L-Methionine Lovastatin L-Pipecolic acid L-prolyl-L-proline Luteolin Lysine LysoPC 16:0 Maysin Melilotigenin Meperidine Methanone, (4-hydroxyphenyl)(1-pentyl-1H-indol-3-yl)- Methionine Methyl (2E,6Z)-dodecadienoate Methyl dihydrojasmonate Methyl jasmonate Methylgingerol Monolinolenin (9c,12c,15c) Moupinamide Murrayazolinol Myclobutanil N,N-Dimethylguanosine N,O-Didesmethylvenlafaxine N4-Acetylsulfadimethoxine N-Acetylamphetamine N-Acetyl-L-phenylalanine Nandrolone N-Carbamoylputrescine Neomenthyldiphenylphosphine oxide Nerolidyl acetate Norecasantalic acid O-(4-Hydroxybenzoyl)tropine O,O-Diethyl phosphate Octyl 4-methoxycinnamic acid O-Desmethyl-cis-tramadol Oleamide Oxandrolone Palmitamide Palmitelaidic acid Palmitoyl ethanolamide PC(14:1(9Z)/16:0) PC(15:0/16:1(9Z)) PE(16:0/18:1(11Z)) PE(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)) Penicillamine disulfide Pergolide Phaeophorbide b Phe-Ala Phe-Asp Phe-Gln Phenylacetaldehyde Phenylalanine Pheophorbide a Phe-Pro Phe-Thr Phe-Val Phytosphingosine Piperidine Proline Propanediamide, N1-(5-chloro-2-hydroxyphenyl)-N3-octyl- Propofol Pro-Pro Propyl 2,4-decadienoate Prostaglandin B3 Protoanemonin Puberanidine Punicic acid Pyroglutamylvaline Pyrrolidine Rishitin Robinin Saponarin Sclareolide Ser-Ile Serine Ser-Lys Ser-Phe Ser-Pro Sinapic acid Sinapoyl aldehyde SM 26:3; SM(d14:2/12:1) Somniferine Stearamide Strychnine Tetracycline Tetradecylamine TG 36:3; TG(12:1/12:1/12:1) Thalsimidine Threonine Thr-Leu Thr-Phe Thr-Pro Thr-Tyr Thr-Val Thymidine Thymine trans-4-Coumaric acid trans-Ferulic acid trans-Zeatin Traumatin Trehalose Tricin 7-diglucuronoside Tridecyl phloretate Triethylene glycol monobutyl ether Trigonelline Tris(1,3-dichloro-2-propyl) phosphate Tris(2-chloropropyl) phosphate Trp-Asp Trp-Pro Tyr-Asp Tyr-Gln Tyr-Gly Tyr-Leu Tyrosine Tyrosyl-Phenylalanine Tyr-Thr Uracil Uridine Val-Ala Val-Asn Val-Asp Valganciclovir Val-Gly-Val Valine Val-Lys Val-Phe Val-Pro Val-Ser Val-Thr Val-Trp Val-Tyr Val-Val Val-Val-Val Vitexin-2''-O-rhamnoside Zeanoside B METABOLITES_END #END