#METABOLOMICS WORKBENCH zhangjili123_20211003_061431 DATATRACK_ID:2876 STUDY_ID:ST001955 ANALYSIS_ID:AN003180 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 NEGATIVE 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 (-)-Hydroxycitric acid lactone 6950.285807 7658.340393 6724.656625 10132.88602 8604.683854 5560.131453 (-)-Quinic acid 302765.3556 294246.4105 270969.5127 222474.3783 222448.5585 219009.834 (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 4847.650285 4402.666134 4349.797303 4043.742291 4713.233295 4701.094535 (10E,12Z)-9-HODE 111676.2672 114021.1749 111888.0869 131739.5225 147830.7717 136364.4215 (2'E,4'Z,7'Z,8E)-Colnelenic acid 62016.47876 7645.335123 6807.395879 296183.5015 342351.0393 300246.5337 (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 1466.005623 1440.979183 1863.657086 2242.751673 1719.548403 2571.258723 (3.beta.)-Allopregnanolone sulfate 1899.107777 1941.506124 2129.174613 2038.680468 2239.770682 2347.576738 (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 3558.219747 3426.90837 2998.945429 2700.50309 2781.341143 3194.500185 (3-Methyl-2-butenyl)-benzene 7525.394881 7650.891065 7934.046135 7503.679692 7514.831943 7667.41368 (6beta,7alpha,12beta,13beta)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide 8006.312125 9037.960987 11843.463 13318.84112 13884.41803 13361.21507 (9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid 1034170.631 1087373.424 943492.0251 794669.6232 727767.7571 697952.2889 .beta.-Alanine, N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]- 4660.335563 4185.79812 3276.556521 3104.689069 3770.216789 3348.787065 1,11-Undecanedicarboxylic acid 1832.360259 3438.744746 2004.975332 1675.527926 2135.634454 1648.985295 10-Nitrolinoleic acid 293.2143767 263.7750429 300.7911726 588.4023897 523.6580724 479.3445332 11-Ketoetiocholanolone 1737.241419 2026.556066 2134.720463 2081.279193 2664.505776 2386.760475 12(13)Ep-9-KODE 11444.7304 9000.053189 12737.97525 12921.01147 14255.27554 12433.352 12,13-Dihydroxy-9Z-octadecenoic acid 9344.057188 9648.063838 10416.22301 6479.999648 7254.960316 12422.56061 12-Oxo-2,3-dinor-10,15-phytodienoic acid 95135.50509 95210.63047 99130.49677 109607.3775 102913.6304 112220.5671 13,14-Dihydro-16,16-difluoroprostaglandin D2 3174.971198 3637.164796 3399.78062 3533.372358 3868.889813 5525.481905 13-HODE 36788.94708 28634.08857 25452.14695 11689.28739 12305.72086 12387.56703 13-Oxo-9,11-tridecadienoic acid 296182.6857 303233.5077 278698.2772 127638.1244 124303.9265 126616.0059 13-OxoODE 610673.6728 661909.7775 608892.1115 552360.1135 600160.8675 515350.2908 15,16-DiHODE 101538.7292 108007.6876 88617.17941 217705.2918 178294.8043 183991.3771 15-Hydroxy-11Z,13E-eicosadienoic acid 610.3056724 648.7851949 583.1046472 614.4374792 551.1782888 647.4631557 16-Hydroxyhexadecanoic acid 982712.618 1180051.542 1185690.662 933222.9064 1058782.18 1119785.374 17-Hydroxylinolenic acid 3229.442242 2749.558894 2753.026477 4287.793333 4130.760932 4037.721039 1b,3a,12a-Trihydroxy-5b-cholanoic acid 2497.344643 2365.143763 2790.704321 3038.019522 2702.029048 3467.718777 1b-Hydroxycholic acid 746.8638275 647.8198085 832.3458028 545.2834725 407.3352821 652.0767532 1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine 1785.278218 1339.052706 1275.399923 1430.963364 1589.817957 1373.677711 2-(2-Thienyl)furan 8803.9519 8340.614111 7797.707417 15855.37346 17330.59828 14727.95948 2,5-Dimethylfuran 5501.177454 4932.655974 5201.441771 6682.147341 7610.746249 6741.027331 2,6-Dihydroxybenzoic acid 39936.65947 40442.65653 40035.95475 117454.6215 128959.1262 122619.6995 2-Benzoxazolol 4117.478852 3753.191784 3763.164176 2100.231073 1981.055372 1893.569446 2-Ethyl-2-hexenal 19672.0387 20394.61838 19454.18826 31329.98479 33068.40861 28017.84249 2-Furancarboxylic acid 1630.417919 1750.078614 1576.633743 2288.475107 2398.029559 2548.348649 2'-Hydroxy-2,3,5'-trimethoxychalcone 1874.42651 897.364955 1766.59587 1723.488072 2019.551565 2282.42703 2-Hydroxy-4-oxopentanoic acid 3955.19654 4320.479563 3847.025559 8592.385933 9286.235867 7961.657435 2-hydroxystearate 4827.498618 4483.8916 2306.871409 3824.307373 4102.596041 3425.592319 2-Isopropylmalic acid 1419.108664 777.5416166 1496.88836 1764.777499 2645.452067 3041.155739 2-Keto-3-deoxyoctonic acid 13411.99141 13658.22212 15449.75708 13580.07886 12302.62874 11534.45175 2-Naphthalenethiol 2559.312584 3343.538342 2509.045971 4311.707523 4804.692814 4409.384946 3',4',5,7-Tetrahydroxy-3,6,8-trimethoxyflavone 616.2980783 700.4696956 499.2971639 6611.641259 7381.086273 6958.293911 3,4-Methylenesebacic acid 10730.81414 10907.54565 14966.68445 59432.0907 62647.6567 60199.99022 3,5-Di-tert-butyl-2-hydroxybenzaldehyde 10930.73594 9752.279822 9924.341728 7930.967057 7537.889029 7097.59451 3,7-Dihydroxy-12-oxocholanoic acid 42744.04769 42889.82233 48217.18305 54703.6755 54364.34057 56324.4172 3a,7a,12a-Trihydroxy-5b-cholestan-26-al 1469.310435 1916.391826 18134.792 2723.862483 582.4738066 713.2230306 3-Azetidinecarboxylic acid, 1-(4-fluorobenzoyl)-3-[[(6-methoxy-2-naphthalenyl)oxy]methyl]- 1618.383512 1481.348113 2427.024575 1336.82492 1549.83937 1263.309647 3-Caffeoylquinic acid 4422.567028 4279.204154 4583.474519 67694.51766 67524.36762 65503.81243 3-Coumaric acid 33555.43531 34540.36056 35435.3016 20049.32707 22476.17841 18237.22609 3-Cyclopentene-1-octanoic acid, 2-(3-hydroxy-1-penten-1-yl)-5-oxo- 13500.15652 12534.68011 12396.24064 7613.795878 7529.677167 8636.301157 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 16340.62962 16693.32641 15918.70163 17129.12644 15083.23555 16381.30831 3-Hydroxy-3-methylglutaric acid 820.7764545 714.2800607 566.2063003 864.620461 980.3468563 838.7828913 3-Hydroxy-4-methoxycinnamic acid 7825.642321 7960.330087 7960.06834 7158.321621 7630.607708 7505.564214 3-Hydroxybenzaldehyde 8077.586126 8637.21933 8052.624023 2948.156972 5980.835641 3410.814035 3-Hydroxybenzoic acid 4104.1646 4439.571355 3693.104851 6366.024349 5840.147235 6164.091705 3-Hydroxydodecanedioic acid 8979.26835 8584.864366 9809.30919 4879.786431 4567.924817 4170.984686 3-Hydroxyoctanoic acid 3411.087452 3236.039644 2764.787878 2632.275217 2855.414644 3263.014061 3-Hydroxyphenyl-valeric acid 2398.88142 2315.584148 1644.197485 4214.119131 4224.097369 4157.948575 3-Methyl-1-penten-3-ol 516.6552082 708.4978515 419.4995405 972.1774877 454.6867502 411.9670608 3-Methylbenzaldehyde 5222.755111 6346.661442 5708.205449 3964.857331 3296.03392 3720.65171 3-O-p-Coumaroylquinic acid 186411.7125 191579.0231 183964.3777 211451.2809 203870.5686 218966.5 3-Oxohexadecanoic acid 12243.69026 40777.84177 12376.97733 12063.21942 12108.09026 12483.51752 3-tert-Butyl-2-hydroxybenzaldehyde 1403.975095 1319.195363 1821.266365 4833.452043 4316.896072 5273.860093 4,4'-Methylenedianiline 3848.751611 3776.201155 3689.265454 3830.161131 3581.26579 3061.969696 4',5,7-Trihydroxy 3,3',6,8-tetramethoxyflavone 22863.34993 20053.56392 24641.11767 24389.65133 21483.03552 26517.53139 4,5-Dihydrovomifoliol 8140.460332 7694.683249 7968.579577 54533.57038 43112.77857 39513.46967 4,8,12,15-Octadecatetraenoic acid 25506.11044 26255.43297 28864.86971 33209.91288 36719.77455 26627.04813 4-Acetyl-2-methylpyridine 2276.577591 2294.915364 2307.108783 2198.293737 2283.29035 1986.720645 4-Aminophenol 271.1276186 289.4648326 295.1186995 262.6677224 322.8189179 267.053198 4-Hydroxybenzoic acid 5777.941869 5953.444576 6297.861085 15892.91884 17400.86883 14237.43911 4-N-(N-Acetyl-D-glucosaminyl)-protein 5562.922314 4775.905795 4672.726561 4014.608662 4186.89209 3614.929436 4-O-.beta.-Galactopyranosyl-D-mannopyranose 11237.46844 14473.4251 10703.7975 10139.28719 8923.098639 9496.619339 4-Pyridoxic acid 1352.445881 1388.83321 1201.342698 1124.634707 1076.910997 1009.283091 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 2258.323451 2111.644852 2181.119922 1479.446896 2149.913623 1587.464414 5,3'-Dihydroxy-6,7,4'-trimethoxyflavone 1332.767905 1364.905932 1260.08842 1672.753357 1245.791622 1152.825493 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one 19719.97238 18914.23709 19580.12109 14186.53254 13846.52249 15226.21828 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 1307.661942 1200.25799 1325.90896 1438.140415 1165.265762 1433.732361 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate 1508.612251 771.5410241 1242.799015 848.4393045 892.4795158 888.3699062 5-O-Caffeoylquinic acid methyl ester 3934.024675 3807.723191 3890.27765 4817.030266 5161.998836 4633.517381 6-Hydroxynicotinic acid 4347.535806 3798.866594 3566.775386 2959.71922 3261.662046 3015.995549 8-Hydroxyquinoline-5-carboxylic acid 580.8832878 614.8567473 646.3588235 775.2485891 1074.74501 948.2268518 9,10,13-TriHOME 32266.30305 29725.61175 32267.59458 29765.53081 31828.59194 28502.34345 9'-Carboxy-gamma-tocotrienol 4308.141453 4245.954001 3822.301696 3385.072334 2564.082136 2892.883381 9-HOTE 1261703.358 1371933.207 2466058.877 631386.1559 624505.5392 644050.9109 9-Hydroperoxy-10E,12Z,15Z-octadecatrienoic acid 898500.2352 947811.9906 1027432.152 1222581.067 1411097.722 1260704.566 9-Hydroxybenzo[a]pyrene-4,5-oxide 452.6575787 604.8029544 660.456344 408.5334792 443.6472594 352.2855016 9-Oxo-11-(3-pentyl-2-oxiranyl)-10E-undecenoic acid 75772.02972 82962.21324 70786.55555 157995.8352 181568.7882 154294.3194 Acetaldehyde 1040.674213 1926.77401 3059.121108 1841.304272 1655.554219 1799.829797 Acetaminophen sulfate 2383.767095 2132.043145 2164.74632 2382.755764 2741.913384 2659.257473 Acetic acid 6357.280505 5656.125029 5103.400303 5316.81513 5337.891096 4626.354591 Acetic anhydride 30190.52955 27048.75039 27283.94468 12431.45894 13277.19395 12611.98216 Adenine 4696.696495 4861.915409 4253.6655 3288.6649 3098.745034 2623.087684 Ala-Ile 7292.546876 7284.422933 8297.501075 4045.589806 4231.943048 4007.578917 Ala-Phe 2559.159048 2618.759365 2222.798441 1485.961816 1528.871937 1865.804144 Ala-Trp 1154.382565 1165.752301 1059.342233 1004.606026 835.4283917 905.0654335 Allose 100173.6024 90830.26753 93206.63413 68867.73951 71760.48908 69405.66905 Alpha-Linolenic acid 190773.2154 161447.1361 126414.8908 72212.06716 78315.06525 74833.7425 Anethofuran 5700.265271 5509.668907 5398.746872 3345.878369 3505.181113 3120.500125 Antibiotic GR 95647X 1851.571802 1722.915995 1680.854494 1649.974701 1734.405459 1491.057459 Apigenin 6-C-glucoside 8-C-arabinoside 47050.49783 52748.3375 53834.21479 31683.82662 34433.94928 34863.0008 Asn-Leu 12195.04803 12550.65226 12641.55983 6718.856453 7438.664407 7557.616492 Asn-Phe 5394.754848 4746.759284 5449.802985 5415.753696 5571.832906 5755.644565 Aspartate 15909.88052 16329.36487 14759.57938 10253.07958 10310.60608 10089.84889 Azelaic acid 14964.07687 14780.42605 15607.80533 11798.16385 13973.65525 11987.97223 Bavachinin 2875.669273 2216.207347 1415.029517 1401.552982 1579.477965 1673.672729 Butyl 3-hydroxy-2-methylidenebutanoate 13313.52234 11761.41614 10938.48142 26466.23336 28327.37576 28948.30719 C.I. Pigment Red 149 1186.728167 1197.904432 854.8195642 1394.562682 1154.925238 1024.996969 Chlorotrianisene 12700.84409 9065.98153 9580.490139 9926.157678 8961.812446 8117.74244 Cinobufagin 2520.659381 2865.781221 1401.531552 1462.847721 887.1888426 1512.69795 Citraconic acid 160346.5925 16232.75233 29402.98308 8196.810336 8972.515508 7664.397188 Citric acid 42106.17085 50759.0421 45895.03108 78800.72573 80789.26027 72696.14066 Corchorifatty acid D 114125.1409 96500.46932 54510.39146 66846.10749 69084.84351 66888.97663 Corchorifatty acid F 180031.0927 183336.4338 163996.4095 181977.7251 185940.5711 157442.6272 Crispanone 4420.492566 3796.383259 4384.456259 10018.45521 10993.27782 9711.426537 Cryptochlorogenic acid 1956.341528 833.4385794 1936.856373 11643.95047 11137.94256 11146.98544 Cynarin 9438.938157 9453.284048 9206.537322 8866.47116 8683.641409 9481.054837 Cytidine 89.45206455 849.9406704 771.0814653 530.3231552 368.5889481 566.6728613 D-(+)-Pantothenic acid 752.381455 718.9500448 674.4247746 612.8350488 646.9144869 844.0972844 D-2,3-Dihydroxypropanoic acid 14710.92763 13934.78712 14186.97131 8284.213235 9657.182234 7841.665519 Dapsone 2124.771927 2410.280805 2676.701143 1833.104684 1880.297281 1435.549327 Dehydroascorbic acid 2376.741091 1398.544197 2870.040596 1880.278467 2059.319743 1627.494572 Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) 2695.523711 1916.237991 1571.936203 1731.752968 1803.095484 3607.812026 Demethylcalabaxanthone 248858.3975 233205.613 166645.8742 117170.8192 106428.1036 82257.3974 DGDG 36:6; DGDG(18:3/18:3) 1320.51407 841.6465853 1097.835427 995.308021 547.2666591 918.9951767 D-Gluconic acid 25277.45081 24658.71473 24172.45052 15656.74419 15745.76043 15013.61028 Diacetyl 234088.1319 239948.2935 205889.4739 173336.3818 164893.4536 132588.5294 Diosmin 1407.837689 1198.154373 1384.747902 778.4661989 1054.815928 671.0936118 D-Malic acid 618.4287275 606.5280159 612.0530581 319.924159 535.6028234 426.4338454 Dodecanedioic acid 6203.173162 6349.3268 5940.78777 40098.60059 37283.54723 36807.43192 Ecabet 82190.67524 83932.56741 63992.76693 38263.07665 47076.71204 33811.09399 Echinocystic acid-3-O-glucoside 4762.742983 4844.641317 5657.001257 5220.44899 5477.61645 6303.612307 Erlose 1309.533205 1404.289404 1383.449056 1896.693035 1398.866152 1459.942165 Ethyl p-coumarate 1930.509287 1838.303553 1544.550243 3024.271359 3580.100519 3745.130989 Eucalyptol 4474.096069 3792.061007 7119.368691 8780.958382 3614.274607 3440.675743 Flavin Mononucleotide 6244.118997 5984.641014 5761.529471 4415.25388 4373.574696 5050.119521 Fluorescein 902.1369572 787.5591572 781.4763996 4397.252924 4639.80068 4803.921914 Fragransol C 54421.39535 81022.40579 42204.06044 59454.89257 81652.6305 41640.79695 Garcinia acid 150296.1075 155737.4 131500.2491 78126.75457 78286.74711 71937.81725 Gentian Violet 627.8200459 515.1854319 550.4877449 1365.638446 1249.519746 1273.064429 Gibberellin A22 960.8908706 1047.261663 838.2355101 1243.913089 1489.874736 1414.848795 Gibberellin A99 4638.932099 4470.958225 3204.276088 2130.760748 2540.918738 1546.092002 Glabrone 1260.755132 1174.261762 1063.412745 1309.559733 1337.985912 1220.170219 GlcADG 34:2; GlcADG(16:0/18:2) 26832.58941 25809.54522 29772.78522 12182.49865 11454.74365 377.8149653 Gln-Ile 14637.3779 14515.85189 14271.53573 18720.29118 19754.35548 13610.00608 Glu-Leu 1771.316831 2675.989424 1936.440569 1887.136909 2063.791019 1428.011611 Glutamylvaline 12143.22845 8217.299729 12026.48386 3037.185317 3267.519295 3009.342745 Glyceraldehyde 8109.717808 7927.72765 7625.472408 6978.993603 7545.915046 7632.033623 Glycyl-L-norleucine 11119.83911 10105.75016 10278.13397 10227.49675 11219.61964 10785.22506 Gly-Phe 5429.064199 4888.908589 5482.336511 5825.986278 6392.205333 7621.667598 Goshuyic acid 5857.528742 4660.830187 3242.806767 3718.79268 4179.4721 3708.652699 Guanine 4152.75879 4521.106568 4280.585977 5077.735027 4291.170228 2951.868139 Guanosine 3435.1475 3621.416562 3507.19477 7789.574422 7783.248456 8102.588177 Guanosine-3',5'-cyclic monophosphate 1847.637644 1721.053426 1842.08091 1761.621414 1504.094219 1553.858845 Hexadecanedioic acid 3646.883756 5445.191674 3928.875245 4254.269689 3464.825393 10318.99092 Hydroxygaleon 7362.471303 8835.732571 5639.057672 5262.173653 5656.514066 3758.067276 Ile-Gly-Ile 13399.36408 13903.48778 13438.70882 12882.34348 12947.37275 13925.2381 Ile-Phe 13837.35641 13676.17269 14679.21554 12173.61483 15793.4494 14414.48563 Ile-Thr 1709.557954 1785.290082 1877.239367 1491.646996 1717.141874 1596.547214 Isochlorogenic acid b 35649.72451 33067.41426 35134.46923 44840.16675 43009.93372 47148.20803 Isoferulic acid 4026.81997 4674.396332 4154.196889 5493.278566 4983.390917 4715.761561 Isoleucyl-Leucine 30695.21181 30447.47742 30403.42293 30152.99762 35631.2261 37215.5072 Isoleucyl-Tryptophan 1962.229626 2672.681729 2198.66054 1882.68232 2685.995073 2201.462303 Isoleucyl-Tyrosine 3584.783572 3468.987915 3715.301199 3800.926476 3789.960702 4452.510914 Isorhamnetin-3-O-rutinoside 5927.707117 6580.36139 6532.028688 1807.168482 1875.251659 1819.057911 Jasmonic acid 4137.92788 4137.501897 3914.118368 11025.89785 10747.99848 11247.39578 Kaempferol 3-O-sophoroside 3150.435263 3262.288313 2755.262694 5229.9602 5910.58742 5841.545241 Kaempferol-7-O-neohesperidoside 28389.63708 29624.50941 30027.70358 27388.32133 39961.77201 28511.48806 Kessyl glycol 8544.535672 8563.772756 8793.845962 2884.632633 3582.897255 3936.285657 Leu-Ala 4252.588685 4620.037838 4137.360398 9301.977067 6389.610031 6413.845616 Leu-Arg 208.7703208 272.5866884 350.8614277 969.4185434 837.9628584 765.7445665 Leu-Glu 7825.449212 5240.768009 7477.697647 7967.699261 6945.550077 6895.406779 Leu-Pro 16211.15168 16063.7047 16151.69585 16593.09806 18059.70373 17381.10499 L-Glutamine 6052.482662 4463.460713 4850.28781 7279.373894 5834.177106 6322.034259 L-Gulono-1,4-lactone 20179.52024 18105.13633 19299.93367 13832.95341 13209.90235 11221.82354 L-Histidine 3040.903489 2564.487001 2664.776162 2817.93017 2727.156434 3050.570435 Linarin 558.2740778 514.6149653 479.3778804 572.182163 625.379466 598.1135328 Linoleic acid 53680.12423 47829.99426 49651.51375 30042.1969 31261.41112 29988.02533 L-Norleucine 16012.8188 16866.02971 14939.89262 21049.99484 23171.35785 21417.82171 L-Phenylalanine 60741.53832 57228.30561 65227.8877 56305.30066 59925.67459 58385.50829 L-Serine 8908.771475 8107.417317 7637.29311 3245.389313 2808.509453 3049.411582 L-Threonine 1840.91636 1968.98766 1591.483376 2045.25163 2611.584833 2265.813631 L-Tyrosine 12381.21564 15934.26872 14003.8662 12582.92139 13794.57491 11703.03532 LysoPA 16:0; LysoPA 16:0 2334.370624 2074.957028 2014.767304 2208.96901 2236.516053 1830.065956 LysoPC 16:0 4015.623996 16696.67351 14093.93141 14224.48457 1380.625525 1965.755961 LysoPC 18:2 345.8403981 421.2018782 660.4420368 520.1271826 511.8461505 1084.137895 LysoPE 16:0 595.5700396 642.5047271 1070.761719 1432.524414 1053.835609 1610.352404 Maleic acid 8363.558544 8337.251496 7950.452469 9804.197538 10118.88146 10284.33974 Malonic acid 3199.651108 3159.879045 3005.151198 4984.152147 5052.751333 4877.347175 Maysin 5018.441697 3608.470714 2110.593238 5445.870988 11288.23857 11132.18504 Melanin 96034.73286 103335.0831 93687.62599 87045.63814 93849.63495 91958.36327 Melezitose 1887.796143 2251.340323 2419.188454 2146.06647 2603.274008 2109.571293 Mesaconic acid 543500.9466 799039.6014 654771.1597 517186.9065 467540.9671 449874.0698 Methacrolein 1327.42492 2330.22638 1212.174833 3236.278623 3607.434845 3349.571839 Methoxyeugenol 5634.99538 5327.031522 6729.110265 5262.165366 5794.022785 5772.295854 Methyl 3-hydroxybenzoate 1834.41391 1826.454352 1857.930802 987.8129318 994.5841284 877.0104351 Methylsuccinic acid 1505.525851 1472.913537 1632.3707 6739.680782 9760.041711 8747.343834 MGDG 11:0; MGDG(5:0/6:0) 460.9823329 566.9163318 510.6783606 577.2886789 363.9092804 439.6884509 Momilactone A 13308.91785 19068.03095 13144.16258 17538.51193 18785.60186 16189.19396 Naphthalene 268.8974215 206.8258282 329.8462513 389.2382657 254.346904 280.0642616 Naringenin 1594.752466 1862.014528 2095.621609 3859.195091 3710.066006 3742.719567 N-lactoyl-Isoeucine 2590.214249 5041.978728 2473.315842 3427.530597 4976.230898 2625.065159 N-Methylaspidospermatidine 9723.811748 18367.45422 6248.705315 8116.641238 5308.717351 3937.709884 N-Nitroso-N-methyl-3-aminopropionic acid 2877.741116 1972.157256 1832.676018 2041.991657 2678.979447 2722.91461 Norisoboldine 911.5739595 652.3965083 694.5800503 1236.710477 2203.674705 1132.51185 N-Undecanoylglycine 18732.72253 17761.83457 18508.67836 16680.70184 17198.11095 16302.57319 Oleic acid 4312.168688 3143.512548 3370.547224 4741.030938 4450.271896 4368.492069 Orientin 4089.288482 3667.843241 3594.334298 5410.443997 5811.988423 6074.517992 Oxoglutaric acid 3351.028006 2894.283454 2703.775513 3250.394468 3001.307262 2665.687917 PA 34:3; PA(16:0/18:3) 5178.801576 1136.59466 2106.808226 4256.393052 1021.240897 851.9566748 Palmitic acid 18374.78496 22035.45838 19005.03543 26481.25277 20185.71919 17312.31062 PC 36:2; PC(18:0/18:2) 35445.69377 11351.30616 9530.554982 16033.10289 12339.56149 15655.16503 PE(18:1(9Z)/18:1(9Z)) 1290.792763 729.1349574 2351.094531 1186.913967 580.1172428 3405.546021 Pelargonic acid 2250.56826 2325.12438 2291.513601 2693.28454 2706.086587 2707.231205 Pentadecanoic acid 1356.4944 1174.403781 937.1366495 796.3948866 787.5920604 513.0116294 Phenol 573.2977924 618.2728586 587.2795657 1580.768823 1855.645691 1605.59329 Phenylethyl primeveroside 36315.95543 24574.35035 24615.86687 31537.85296 84739.58241 116706.5802 Pheophorbide a 357457.4694 347806.9559 373920.9283 447575.9062 554831.3036 503184.7304 Phe-Pro 10875.2684 6490.113178 8137.40205 8645.675795 7065.863486 10913.87744 Phytocassane B 8658.792894 9734.482686 16154.68326 18786.67711 19512.11508 20750.60892 PI 34:3; PI(16:1/18:2) 2482.401962 1351.675379 3328.652806 4062.462993 1850.119291 2733.148892 Picolinic acid 868.1209118 546.7764478 832.4563483 711.4829925 600.9914601 665.6212207 Prexanthoperol 4339.792453 4116.614413 4404.65169 8143.12157 9069.714019 7307.30001 Pyroglutamic acid 1178.343667 1088.37654 856.5374409 632.663281 455.9918306 492.182346 Robinin 1818.365447 1706.127515 1641.103782 4543.78365 3605.679184 4136.77344 Sapidolide A 1052.930546 1109.883291 1052.059833 1330.595558 1345.026493 1227.467589 Sebacic acid 4990.157749 4189.080149 4396.626791 3011.628308 2725.796565 2725.566073 Ser-Leu 7735.431596 8045.767073 7421.256845 6446.67752 7010.19009 6487.735681 Ser-Phe 4398.93177 4223.932314 4376.406163 4660.915531 6031.459121 5514.623114 Seselin 871.2144934 905.8082772 1011.850049 471.4095377 601.5557274 480.6087185 Shikimic acid 30550.19365 28019.52261 27769.83379 10778.534 9990.216079 10301.44997 Simvastatin 6678.901157 5810.336269 6051.468537 9467.076265 9014.745032 8793.36324 Stearic acid 4432.183977 5270.712217 6519.528962 7385.812571 7777.350255 7396.876331 Suberic acid 1648.051205 1398.168468 1984.276116 1785.071356 1941.489628 1612.271883 Succinic acid 1744.034794 1322.385926 1262.305384 4768.569912 3901.780072 4722.127718 Sucrose 13266.48577 22955.68399 13122.80947 12793.70435 12049.24002 12566.17456 Sugiol 758.8250943 682.8523106 797.3035419 667.9134789 1536.093811 586.9297845 Tangeraxanthin 1720.355813 1575.583481 14793.09706 3720.301601 129.7482559 349.5244886 Thr-Leu 10808.57244 10495.89912 10667.79967 9180.366351 9792.556725 10560.87033 Thr-Phe 3231.544184 2859.482046 3033.578631 2706.078582 2579.711515 3173.369128 Trandolaprilat 3579.007598 3314.129515 3751.005206 3328.097017 1698.541445 7575.309057 trans-Aconitic acid 486767.5673 480606.9087 447558.544 312326.8066 298350.768 275659.0369 trans-Traumatic acid 22926.31574 23155.38504 25770.07166 12018.18978 10912.07901 11707.1185 Traumatic acid 10803.64369 10241.04951 9785.502636 31324.92102 31704.11452 31620.41233 Traumatin 36244.47931 42023.85612 41509.3991 20463.43907 20470.1002 19442.58597 Tryptophan 26110.74678 25209.2442 25898.94349 26763.82949 30220.17137 29007.14599 Tyrosyl-Threonine 2711.447585 2506.381055 2635.235391 2018.303258 2053.491414 2176.417097 Uridine 52602.7836 57961.22733 55233.74636 59125.95415 60900.40122 53978.42717 Val-Asp 4797.301613 4000.680651 4055.10289 3758.92535 3179.080748 3802.314107 Val-Leu 29072.68544 29206.53502 29556.32637 31193.21206 32515.06891 29838.45407 Val-Pro 3383.271966 3503.876011 3207.373704 3824.15943 4095.656088 3760.370279 Val-Tyr 6604.591911 6498.159257 6392.710536 8177.222598 6944.889613 6603.286601 Val-Val-Val 4915.958255 4496.681962 4642.533106 4058.719471 3786.045198 4116.772328 Valyl-Alanine 3124.815716 3484.956923 3512.869912 2301.626856 2184.676218 2096.106439 Valyl-Methionine 2543.655192 2832.178589 2508.178953 2995.66524 2500.598668 2828.920127 Valyl-Phenylalanine 15126.23633 12371.66785 15439.0766 12006.80911 13219.70662 15535.06769 Valyl-Tryptophan 2912.330137 3605.566706 3408.719338 3113.210253 3764.156371 3725.472919 Valyl-Valine 5978.681202 5873.48371 5980.686965 6240.802117 6426.631788 6428.992253 Vanillic acid 1798.875176 1682.54607 1676.967609 753.2636548 730.2416593 680.3992788 Vitamin C 7582.244807 6992.865706 6623.051136 7596.134875 8229.828424 8532.016115 Vitexin 5018.594221 4817.721524 5068.790545 5375.857785 5452.676091 5684.810805 Vitexin 4-O-glucoside 25599.60606 26581.14948 23748.42206 14666.7755 10260.10522 14772.1622 Vitexin-2''-O-rhamnoside 14254.83281 15210.16427 13549.59746 12286.69055 13429.73862 16480.89841 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name (-)-Hydroxycitric acid lactone (-)-Quinic acid (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one (10E,12Z)-9-HODE (2'E,4'Z,7'Z,8E)-Colnelenic acid (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid (3.beta.)-Allopregnanolone sulfate (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide (3-Methyl-2-butenyl)-benzene (6beta,7alpha,12beta,13beta)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide (9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid .beta.-Alanine, N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]- 1,11-Undecanedicarboxylic acid 10-Nitrolinoleic acid 11-Ketoetiocholanolone 12(13)Ep-9-KODE 12,13-Dihydroxy-9Z-octadecenoic acid 12-Oxo-2,3-dinor-10,15-phytodienoic acid 13,14-Dihydro-16,16-difluoroprostaglandin D2 13-HODE 13-Oxo-9,11-tridecadienoic acid 13-OxoODE 15,16-DiHODE 15-Hydroxy-11Z,13E-eicosadienoic acid 16-Hydroxyhexadecanoic acid 17-Hydroxylinolenic acid 1b,3a,12a-Trihydroxy-5b-cholanoic acid 1b-Hydroxycholic acid 1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine 2-(2-Thienyl)furan 2,5-Dimethylfuran 2,6-Dihydroxybenzoic acid 2-Benzoxazolol 2-Ethyl-2-hexenal 2-Furancarboxylic acid 2'-Hydroxy-2,3,5'-trimethoxychalcone 2-Hydroxy-4-oxopentanoic acid 2-hydroxystearate 2-Isopropylmalic acid 2-Keto-3-deoxyoctonic acid 2-Naphthalenethiol 3',4',5,7-Tetrahydroxy-3,6,8-trimethoxyflavone 3,4-Methylenesebacic acid 3,5-Di-tert-butyl-2-hydroxybenzaldehyde 3,7-Dihydroxy-12-oxocholanoic acid 3a,7a,12a-Trihydroxy-5b-cholestan-26-al 3-Azetidinecarboxylic acid, 1-(4-fluorobenzoyl)-3-[[(6-methoxy-2-naphthalenyl)oxy]methyl]- 3-Caffeoylquinic acid 3-Coumaric acid 3-Cyclopentene-1-octanoic acid, 2-(3-hydroxy-1-penten-1-yl)-5-oxo- 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 3-Hydroxy-3-methylglutaric acid 3-Hydroxy-4-methoxycinnamic acid 3-Hydroxybenzaldehyde 3-Hydroxybenzoic acid 3-Hydroxydodecanedioic acid 3-Hydroxyoctanoic acid 3-Hydroxyphenyl-valeric acid 3-Methyl-1-penten-3-ol 3-Methylbenzaldehyde 3-O-p-Coumaroylquinic acid 3-Oxohexadecanoic acid 3-tert-Butyl-2-hydroxybenzaldehyde 4,4'-Methylenedianiline 4',5,7-Trihydroxy 3,3',6,8-tetramethoxyflavone 4,5-Dihydrovomifoliol 4,8,12,15-Octadecatetraenoic acid 4-Acetyl-2-methylpyridine 4-Aminophenol 4-Hydroxybenzoic acid 4-N-(N-Acetyl-D-glucosaminyl)-protein 4-O-.beta.-Galactopyranosyl-D-mannopyranose 4-Pyridoxic acid 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 5,3'-Dihydroxy-6,7,4'-trimethoxyflavone 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate 5-O-Caffeoylquinic acid methyl ester 6-Hydroxynicotinic acid 8-Hydroxyquinoline-5-carboxylic acid 9,10,13-TriHOME 9'-Carboxy-gamma-tocotrienol 9-HOTE 9-Hydroperoxy-10E,12Z,15Z-octadecatrienoic acid 9-Hydroxybenzo[a]pyrene-4,5-oxide 9-Oxo-11-(3-pentyl-2-oxiranyl)-10E-undecenoic acid Acetaldehyde Acetaminophen sulfate Acetic acid Acetic anhydride Adenine Ala-Ile Ala-Phe Ala-Trp Allose Alpha-Linolenic acid Anethofuran Antibiotic GR 95647X Apigenin 6-C-glucoside 8-C-arabinoside Asn-Leu Asn-Phe Aspartate Azelaic acid Bavachinin Butyl 3-hydroxy-2-methylidenebutanoate C.I. Pigment Red 149 Chlorotrianisene Cinobufagin Citraconic acid Citric acid Corchorifatty acid D Corchorifatty acid F Crispanone Cryptochlorogenic acid Cynarin Cytidine D-(+)-Pantothenic acid D-2,3-Dihydroxypropanoic acid Dapsone Dehydroascorbic acid Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) Demethylcalabaxanthone DGDG 36:6; DGDG(18:3/18:3) D-Gluconic acid Diacetyl Diosmin D-Malic acid Dodecanedioic acid Ecabet Echinocystic acid-3-O-glucoside Erlose Ethyl p-coumarate Eucalyptol Flavin Mononucleotide Fluorescein Fragransol C Garcinia acid Gentian Violet Gibberellin A22 Gibberellin A99 Glabrone GlcADG 34:2; GlcADG(16:0/18:2) Gln-Ile Glu-Leu Glutamylvaline Glyceraldehyde Glycyl-L-norleucine Gly-Phe Goshuyic acid Guanine Guanosine Guanosine-3',5'-cyclic monophosphate Hexadecanedioic acid Hydroxygaleon Ile-Gly-Ile Ile-Phe Ile-Thr Isochlorogenic acid b Isoferulic acid Isoleucyl-Leucine Isoleucyl-Tryptophan Isoleucyl-Tyrosine Isorhamnetin-3-O-rutinoside Jasmonic acid Kaempferol 3-O-sophoroside Kaempferol-7-O-neohesperidoside Kessyl glycol Leu-Ala Leu-Arg Leu-Glu Leu-Pro L-Glutamine L-Gulono-1,4-lactone L-Histidine Linarin Linoleic acid L-Norleucine L-Phenylalanine L-Serine L-Threonine L-Tyrosine LysoPA 16:0; LysoPA 16:0 LysoPC 16:0 LysoPC 18:2 LysoPE 16:0 Maleic acid Malonic acid Maysin Melanin Melezitose Mesaconic acid Methacrolein Methoxyeugenol Methyl 3-hydroxybenzoate Methylsuccinic acid MGDG 11:0; MGDG(5:0/6:0) Momilactone A Naphthalene Naringenin N-lactoyl-Isoeucine N-Methylaspidospermatidine N-Nitroso-N-methyl-3-aminopropionic acid Norisoboldine N-Undecanoylglycine Oleic acid Orientin Oxoglutaric acid PA 34:3; PA(16:0/18:3) Palmitic acid PC 36:2; PC(18:0/18:2) PE(18:1(9Z)/18:1(9Z)) Pelargonic acid Pentadecanoic acid Phenol Phenylethyl primeveroside Pheophorbide a Phe-Pro Phytocassane B PI 34:3; PI(16:1/18:2) Picolinic acid Prexanthoperol Pyroglutamic acid Robinin Sapidolide A Sebacic acid Ser-Leu Ser-Phe Seselin Shikimic acid Simvastatin Stearic acid Suberic acid Succinic acid Sucrose Sugiol Tangeraxanthin Thr-Leu Thr-Phe Trandolaprilat trans-Aconitic acid trans-Traumatic acid Traumatic acid Traumatin Tryptophan Tyrosyl-Threonine Uridine Val-Asp Val-Leu Val-Pro Val-Tyr Val-Val-Val Valyl-Alanine Valyl-Methionine Valyl-Phenylalanine Valyl-Tryptophan Valyl-Valine Vanillic acid Vitamin C Vitexin Vitexin 4-O-glucoside Vitexin-2''-O-rhamnoside METABOLITES_END #END