#METABOLOMICS WORKBENCH YeJiang_123_20241221_222911 DATATRACK_ID:5488 STUDY_ID:ST003643 ANALYSIS_ID:AN005982 PROJECT_ID:PR002253 VERSION 1 CREATED_ON December 30, 2024, 9:51 pm #PROJECT PR:PROJECT_TITLE Metabolite analysis for WT and BnaMYB52 mutants by LC-MS/MS PR:PROJECT_TYPE LC-MS/MS PR:PROJECT_SUMMARY BnaA09.MYB52 directly targets the BnaBAN promoters and promotes BnaBAN PR:PROJECT_SUMMARY expression in B. napus. BAN, encoding anthocyanidin reductase that converts PR:PROJECT_SUMMARY anthocyanidins to 2,3- cis-flavan-3-ols compounds (proanthocyanidins starter PR:PROJECT_SUMMARY units), is involved in the flavonoid biosynthesis pathway. Thus, Metabolite PR:PROJECT_SUMMARY analysis was conducted to detect the content of flavonoid in WT (Wild-type), OE PR:PROJECT_SUMMARY (BnaA09.MYB52 overexpression lines in the genetic background Westar) and mutants PR:PROJECT_SUMMARY (four homologous genes of BnaMYB52 knocked out) plants. The result showed that PR:PROJECT_SUMMARY the content of several metabolites in flavonoid pathway was reduced in mutants, PR:PROJECT_SUMMARY whereas overexpression lines resulted in the opposite trend compared with WT. PR:INSTITUTE Huazhong Agricultural University PR:LAST_NAME Jiang PR:FIRST_NAME Ye PR:ADDRESS Shi Zishan Street 1th, Wuhan, Hubei, 430070, China PR:EMAIL vyejiang@163.com PR:PHONE 13697353446 PR:PUBLICATIONS Ye et al. Manipulation of seed coat content for increasing oil content via PR:PUBLICATIONS modulating BnaMYB52 in Brassica napus. Cell reports #STUDY ST:STUDY_TITLE Metabolite analysis for WT and BnaMYB52 mutants by LC-MS/MS ST:STUDY_SUMMARY BnaA09.MYB52 directly targets the BnaBAN promoters and promotes BnaBAN ST:STUDY_SUMMARY expression in Brassica napus. BAN, encoding anthocyanidin reductase that ST:STUDY_SUMMARY converts anthocyanidins to 2,3- cis-flavan-3-ols compounds (proanthocyanidins ST:STUDY_SUMMARY starter units), is involved in the flavonoid biosynthesis pathway. Thus, ST:STUDY_SUMMARY Metabolite analysis was conducted to detect the content of flavonoid in WT ST:STUDY_SUMMARY (Wild-type), OE (BnaA09.MYB52 overexpression lines in the genetic background ST:STUDY_SUMMARY Westar) and mutants (four homologous genes of BnaMYB52 knocked out) plants. ST:STUDY_SUMMARY About 0.1 g mature seeds were collected from WT, OE and mutant plants. ST:STUDY_SUMMARY Metabolites analysis demonstrated that BnaMYB52 positively regulated the content ST:STUDY_SUMMARY of several metabolites (such as L-phenylalanine, p-coumaric acid, grosvenorine ST:STUDY_SUMMARY and astragalin) in flavonoid pathway. ST:INSTITUTE Huazhong Agricultural University ST:LAST_NAME Jiang ST:FIRST_NAME Ye ST:ADDRESS Shi Zishan Street 1th, Wuhan, Hubei, 430070, China ST:EMAIL vyejiang@163.com ST:PHONE 13697353446 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Brassica napus SU:TAXONOMY_ID 3708 #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 19-1-1 WT-1 Sample source:Mature seeds | Genotype:Wide-type RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-2 WT-2 Sample source:Mature seeds | Genotype:Wide-type RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-3 WT-3 Sample source:Mature seeds | Genotype:Wide-type RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-4 WT-4 Sample source:Mature seeds | Genotype:Wide-type RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-5 52CR-1-1 Sample source:Mature seeds | Genotype:Mutant RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-6 52CR-1-2 Sample source:Mature seeds | Genotype:Mutant RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-7 52CR-1-3 Sample source:Mature seeds | Genotype:Mutant RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-8 52CR-1-4 Sample source:Mature seeds | Genotype:Mutant RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-9 52CR-2-1 Sample source:Mature seeds | Genotype:Mutant RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-10 52CR-2-2 Sample source:Mature seeds | Genotype:Mutant RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-11 52CR-2-3 Sample source:Mature seeds | Genotype:Mutant RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-12 52CR-2-4 Sample source:Mature seeds | Genotype:Mutant RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-13 52OE-1-1 Sample source:Mature seeds | Genotype:OE RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-14 52OE-1-2 Sample source:Mature seeds | Genotype:OE RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-15 52OE-1-3 Sample source:Mature seeds | Genotype:OE RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-16 52OE-1-4 Sample source:Mature seeds | Genotype:OE RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-17 52OE-2-1 Sample source:Mature seeds | Genotype:OE RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-18 52OE-2-2 Sample source:Mature seeds | Genotype:OE RAW_FILE_NAME=Data240621.WIFF SUBJECT_SAMPLE_FACTORS 19-1-19 52OE-2-3 Sample source:Mature seeds | Genotype:OE RAW_FILE_NAME=Data240621.WIFF #COLLECTION CO:COLLECTION_SUMMARY WT, OE and bnamyb52 mutant seeds were harvested in May 2024. The harvested seeds CO:COLLECTION_SUMMARY were stored at room temperature. The well-filled seeds were selected for CO:COLLECTION_SUMMARY metabolomic analysis. Mature seeds were ground into powder in liquid nitrogen, CO:COLLECTION_SUMMARY and 0.1 g of dry powder was weighed. CO:SAMPLE_TYPE Seeds #TREATMENT TR:TREATMENT_SUMMARY WT,OE and Homozygous mutants were grown in the genetically modified field of TR:TREATMENT_SUMMARY Huazhong Agricultural University in Wuhan from October 2022 to May 2023 and from TR:TREATMENT_SUMMARY October 2023 to May 2024. WT indicates Wide-type. OE indicates BnaA09.MYB52 TR:TREATMENT_SUMMARY overexpression lines in the genetic background Westar. Mutant indicates four TR:TREATMENT_SUMMARY homologous genes of BnaMYB52 knocked out. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Mature seeds were ground into powder in liquid nitrogen, and 0.1 g of dry powder SP:SAMPLEPREP_SUMMARY was weighed. The metabolites were extracted overnight under 4℃ with 1.0 mL 70% SP:SAMPLEPREP_SUMMARY methanol (V/V) containing 0.1 mg/l acyclovir (an internal standard). After SP:SAMPLEPREP_SUMMARY centrifugation at 10,000 g for 5 min, the supernatant was kept and filtered with SP:SAMPLEPREP_SUMMARY a membrane (0.22 μm pore size). SP:PROCESSING_METHOD Grind in extraction solution SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACTION_METHOD Extracted overnight under 4℃ with 1.0 mL 70% methanol (V/V) containing 0.1 SP:EXTRACTION_METHOD mg/l acyclovir (an internal standard). After centrifugation at 10,000 g for 5 SP:EXTRACTION_METHOD min, the supernatant was kept and filtered with a membrane SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um) CH:SOLVENT_A 99.9% water/0.1% formic acid CH:SOLVENT_B 99.9% acetonitrile/0.1% formic acid CH:FLOW_GRADIENT 0-0.5min:5%B，0.5-7.5min:ramp to 95%B，7.5-9min:95%B，9-9.1 min：ramp to CH:FLOW_GRADIENT 5%B，9.1-10min:5%B CH:FLOW_RATE 0.35mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Acquisition parameters: A scheduled multiple reaction monitoring method was MS:MS_COMMENTS aplied based on comercial standards, with an MRM detection window of 90 s and a MS:MS_COMMENTS target scan time of 1.5 s. For those appeared within the MRM window and have MS:MS_COMMENTS similar MS2 fragments with designated standards, these metabolites that have MS:MS_COMMENTS different retention time are named as isomers. The acquisition volumn is 2 ul. MS:MS_COMMENTS Peak identification criteria: Compared with commercial standards，with MS:MS_COMMENTS retention time of ±0.2 min. Software used: Analyst 1.7.1 with default criteria. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples WT-1 WT-2 WT-3 WT-4 52CR-1-1 52CR-1-2 52CR-1-3 52CR-1-4 52CR-2-1 52CR-2-2 52CR-2-3 52CR-2-4 52OE-1-1 52OE-1-2 52OE-1-3 52OE-1-4 52OE-2-1 52OE-2-2 52OE-2-3 Factors Sample source:Mature seeds | Genotype:Wide-type Sample source:Mature seeds | Genotype:Wide-type Sample source:Mature seeds | Genotype:Wide-type Sample source:Mature seeds | Genotype:Wide-type Sample source:Mature seeds | Genotype:Mutant Sample source:Mature seeds | Genotype:Mutant Sample source:Mature seeds | Genotype:Mutant Sample source:Mature seeds | Genotype:Mutant Sample source:Mature seeds | Genotype:Mutant Sample source:Mature seeds | Genotype:Mutant Sample source:Mature seeds | Genotype:Mutant Sample source:Mature seeds | Genotype:Mutant Sample source:Mature seeds | Genotype:OE Sample source:Mature seeds | Genotype:OE Sample source:Mature seeds | Genotype:OE Sample source:Mature seeds | Genotype:OE Sample source:Mature seeds | Genotype:OE Sample source:Mature seeds | Genotype:OE Sample source:Mature seeds | Genotype:OE (-)-Epicatechin 27834.36407 25421.0744 28902.04767 30149.35778 38722.32056 36415.627 37389.5168 38229.01411 23535.92808 23989.04215 25443.7373 23014.43735 41269.37665 38573.40288 51217.70364 38070.36864 33593.92311 34812.35675 31066.11391 (-)-Epicatechin isomer 68034.89196 67583.4634 61908.29037 75337.27442 62488.31528 66411.60482 75609.336 75747.09736 61619.32405 63952.09331 76055.47768 67908.3649 68423.49674 63226.24144 73407.25456 72802.34866 80559.38778 75499.09091 84821.30136 (2S)-2'-Methoxykurarinone 606.0196588 296.3936222 86.62461575 649.6813959 942.5787193 164.5187631 273.1714409 278.4847625 816.044483 629.2188196 1007.567044 38.03226571 456.3618011 752.2261511 47.04496362 382.0002188 1098.726759 1085.603999 343.2611901 (Neo)Amygdalin 17364.63137 23205.42804 10179.48637 13934.91109 11098.22174 9511.469402 10579.35531 11582.45778 8358.703923 14969.49205 13149.50787 9139.14126 14530.64667 14790.929 5127.050146 8826.980682 7871.194324 7303.676552 5830.724411 (Rac)-Hydnocarpin 335.5728623 663.7940965 474.6407037 1102.152379 882.5089957 1236.337713 535.0347712 559.0928029 402.5170248 170.2639915 1016.378896 947.527539 522.206522 177.9814382 266.7466486 64.29782484 738.0833934 120.602974 217.3671398 2-Methoxybenzoic acid 952814.1751 888038.5871 851244.2197 982470.3589 849694.8265 865772.1308 850324.728 835967.97 725074.7201 746271.8964 768044.3005 717756.0201 1602475.56 1720074.763 1925095.347 1554692.792 2107516.055 1675906.525 1867765.539 3',4'-Dihydroxyflavone 106.5833931 560.630173 763.7940701 362.7224383 330.5351082 156.1238658 447.4513112 379.9624472 574.771131 306.2631671 217.390336 877.0876605 583.9797878 912.5662286 722.7312015 170.2624696 233.3671132 518.6605012 346.9204112 3-O-Ethyl-L-ascorbic acid 3605046.031 3775250.866 3126469.573 3145280.334 3749261.996 3516588.402 3700404.477 3402774.965 3460250.013 3400639.788 3716512.39 3675013.231 3854630.879 3395722.781 3709717.683 3763834.776 3847007.876 3509683.743 3629076.55 3-O-Methylgalangin 3989.375236 14961.59665 3659.169458 9285.392404 351.6199325 4129.199616 8490.455207 8125.60175 1233.538555 705.0244974 17431.98734 3354.430802 11310.68779 4028.016927 12691.92735 5913.234551 1749.94142 4588.699262 12823.98396 3-O-Methylquercetin 29809.57909 34005.89835 47093.55404 26654.93467 35088.48086 8856.558153 30862.9492 41566.0448 35698.35181 8092.393524 38106.02183 27184.28709 6603.336897 8519.416359 25280.3786 23284.06638 32891.90654 15802.31989 18161.64035 4',5-Dihydroxyflavone 939.2536253 2291.576958 4074.883132 3584.673984 6624.815498 563.3345599 6289.772385 931.3213146 1244.223012 4785.07439 4159.102232 1807.380036 794.0345452 4408.125336 965.7412488 3582.515084 2522.641652 4171.30824 2004.033169 4'-Hydroxyflavanone 24.9565035 77.73809798 65.29404992 307.0827875 186.0299133 163.940435 260.8853616 100.1788862 215.525143 220.4845641 215.4551904 79.01989993 32.83837819 285.583566 185.8264062 149.0919697 562.5016724 268.265831 577.9607396 4'-Methylchrysoeriol 12852.29472 9446.59963 7396.933022 14931.65116 19339.09554 17927.64054 15093.5381 10160.0362 14266.64066 8844.12112 16896.41333 17979.02454 26314.66243 28348.60523 36207.86941 20405.28857 20006.91654 26580.45035 27694.50001 4-Pyridoxic acid 912335.2749 895321.0308 939306.4533 879100.3876 926134.1388 1051773.814 911236.2222 889724.2578 774012.1766 854448.2334 806665.5063 789389.1839 1463344.878 1270705.085 1348230.883 1347841.869 1262744.307 1393735.536 1433272.852 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone 534.8770558 165.3522932 1079.730937 29.75098988 616.7578067 153.6193652 1309.609859 550.963571 184.1566556 35.34388851 735.7622133 566.1277662 161.9545146 78.800056 946.4641391 1415.267161 54.05867394 365.4898729 160.5103508 5,7,3',4'-Tetramethoxyflavone 76540.22007 77526.70446 72076.49141 78210.41006 69739.92691 75974.33106 72734.8994 76185.4592 77223.56225 75213.22502 74507.5653 91591.31608 81672.2892 26146.64917 74231.17597 78944.42194 74999.34641 76144.24124 76961.95112 5,7-Dimethoxyluteolin isoform1 269.5767381 357.4030183 92.88530665 475.2222903 243.4896618 39.60454885 171.9473219 171.8293388 558.0348135 365.7577942 427.8399243 150.1171664 42.43653969 334.4728123 78.77055765 329.8293142 187.8457431 377.0164288 301.7429452 6-Hydroxynicotinic acid 578496.1798 498625.4087 579218.1803 539145.0192 605309.5625 613115.9533 594985.4513 549751.2832 570672.5741 530970.0983 523389.4695 535686.617 577026.3913 532425.8366 509890.7537 529871.8566 573881.5356 535772.7668 548223.1719 7,3',4'-Tri-O-methylluteolin 277.8756405 1553.216333 1490.813761 737.1158707 382.7986981 351.1733843 1191.919735 419.2141761 1211.025744 479.8687258 1004.002562 919.3795245 1633.208797 1901.176922 1315.516646 1679.525601 684.7526581 414.6104894 728.668874 7-Hydroxyflavone isoform1 1178866.838 1182845.12 1131652.981 1428169.427 1171091.748 64356.44339 1335093.674 1020046.226 1012771.277 977469.0092 1204430.941 67246.36623 1579711.154 1450647.102 92924.80783 1465443.218 1248186.22 1559056.231 92856.6401 7-Hydroxyflavone isoform2 12520.25624 9258.701289 10705.77167 12269.81435 9900.14621 11150.08101 7218.357487 8473.313265 10830.60616 9601.106306 11354.50629 11993.95826 12837.42702 17170.23696 19071.35259 19730.95767 15926.85334 15046.03231 15577.23344 Acetosyringone 142612.4627 108477.0073 124850.8504 138617.3873 159974.467 153247.2521 174818.4133 143921.0618 132553.9184 141922.7519 130846.373 139448.8844 137844.322 166342.1754 168575.2714 174468.719 151943.4423 154180.6235 142321.0595 Adenine 12784302.36 11667706.21 12108516.91 12209764.22 11707219.74 14803193.21 10207522.09 9694456.524 12341540.36 9011672.535 11672660.86 11591129.58 20344935.18 19003383.67 19334102.07 20083747.77 16957816.2 16980532.5 17831438.04 Alpinumisoflavone 883.2032275 128.0599482 292.7823765 291.534168 169.7775911 1061.354707 742.5752536 358.1024713 510.1714764 751.2971037 211.5622338 564.7724641 958.5277869 840.4917383 905.2249606 1102.443787 1127.65239 509.2824304 232.5046655 Apigenin 7-glucoside (162) isomer1 42346.11344 33128.63928 25633.0608 29773.6295 46623.44935 57863.34439 35392.26531 34274.89775 42629.76713 31297.72046 29221.55884 38653.53718 36554.74139 32967.68102 25942.83126 30587.67618 23734.60165 31091.76078 27281.3145 Apigenin 7-O-malonylglucoside (86+162) 24653.95156 23302.15357 20245.82193 20614.34871 37474.43573 36756.20224 35006.11648 25808.6175 22771.1573 31053.68448 31908.57076 25444.82084 20233.73082 30544.96798 18932.35487 26784.50604 20239.99597 20275.41337 23511.50378 Ascorbyl palmitate 1305290.416 1782489.995 3365669.459 1206271.705 6242707.737 7821429.48 1666541.139 1804203.294 2585698.412 1828849.44 1302718.47 5618319.781 2676378.402 1063409.381 1086616.76 1168166.798 2861106.494 4377236.326 7764671.212 Astragalin (162) 123993.5977 97900.03275 126388.7714 119371.8183 101702.3002 107875.4636 87650.591 82551.28181 88334.41729 101468.3738 95075.69612 93473.56388 119116.9563 120430.9221 127179.6368 142813.5415 115784.8091 118308.2261 131352.4984 Baicalin (glucuronide) 17498.00639 369.5840675 22657.17699 21891.74311 20398.113 27077.21495 23062.52535 19282.4198 11711.94626 14314.58391 13664.80326 12994.86997 35915.36173 42110.33259 38179.25668 35370.58971 30452.63466 33596.09868 36773.17128 Baicalin methyl ester 970.0009745 721.127605 1519.579378 727.1733904 758.1906371 1382.291871 1956.994705 735.015597 293.6663438 966.6278755 586.8793259 2837.458856 1727.010364 2454.311772 177.9137976 2016.937248 2389.547769 961.5990294 375.6838097 Baimaside 480964.2534 503888.9222 703307.5786 229335.3365 366286.6035 617175.5344 649442.3017 451577.7027 484690.8825 475331.6836 507584.6793 573925.8768 466383.3028 841193.381 525537.3665 748443.0967 817045.4924 1147442.057 778298.9118 Baimaside/Quercetin 3-gentiobioside/6-Hydroxykaempferol 3,6-diglucoside isomer2 623966.964 883085.8608 676299.6351 777098.3253 767556.275 761349.1807 324236.9782 733888.0564 1031371.359 854230.3136 785420.1835 328400.2074 541463.1021 205956.8648 634107.535 647472.8536 725866.4475 885375.6087 186842.5913 Baohuoside I (146) 171.6556898 21.12237287 483.4735565 324.323248 216.5005099 324.2184402 310.8060582 407.7883017 248.0693793 681.7263082 230.1222109 157.6884828 321.418718 308.2033296 804.4495702 217.1594393 357.2052671 30.46260512 636.4697816 Biotin 674144.5473 636860.5576 687984.0117 684358.5062 781095.611 820379.5255 837290.4394 752665.3184 655909.261 687632.7881 719509.1832 713486.547 1062516.223 1064140.229 1119515.579 1119731.985 870791.4354 954725.691 918434.9401 Chamaechromone 232.884368 101.5055476 75.05614988 155.3353206 73.3093712 518.5466575 179.461454 148.0938733 210.4370478 31.3041297 338.3301785 618.5141249 137.6199322 320.9359045 103.161953 123.7511907 96.85969276 51.61704468 138.349107 Chrysoeriol 9637.702685 5918.223885 8505.827555 10740.87609 15060.92047 11005.98495 8894.402265 7109.231254 7735.499594 12136.23939 5860.328078 11500.61336 6490.271999 13629.8003 18394.64796 15275.14537 4269.728073 15106.60363 13975.06299 Chrysosplenol D 215.7542939 16.44032718 44.15655967 59.1913299 74.26015608 32.26055626 449.0056859 136.4216743 353.9883304 98.62123038 163.7069348 66.68438137 192.9296985 156.5844967 202.8824158 294.4498682 61.31846731 197.7483153 56.55357505 Corylifol A 1703.981651 482.9758907 337.7468762 233.803092 636.6421339 178.7249154 308.32553 1534.780992 1145.854774 967.2115361 538.6146445 68.57921049 1022.556772 39.73734672 1278.935045 941.3366812 335.505726 1013.950071 906.822982 Dehydroascorbic acid 7401450.3 6762954.931 5354465.026 6617760.974 6724956.024 8209090.863 7974689.711 6894201.045 7829062.345 8265415.872 7842725.435 8361239.584 6665799.241 6849218.638 6374833.276 6467139.524 7287677.066 6157180.738 6666302.154 Desoxyrhaponticin isomer1 208342.495 203608.629 215501.4974 249117.2445 199890.7634 225012.1887 206286.0079 168544.1711 164505.448 172927.8142 165354.9022 168433.8248 378094.2793 414610.0021 392758.7046 398296.4484 315030.5264 324117.6908 319833.2511 Dibenzoyl Thiamine 1118.465433 815.3840257 725.074061 4573.198416 537.9845519 512.44318 253.3979493 247.3041972 838.5673556 1373.367453 277.0030053 442.5277143 294.1735597 596.1269697 418.9428114 363.296016 231.8368224 4018.097503 566.3092789 Dihydroferulic acid 94548.92745 87802.47704 88480.9797 95074.59882 81614.38389 81786.12617 93044.68274 120790.1236 72805.54594 90266.22733 91980.52401 88292.40005 77985.80034 95996.94024 90508.32855 83771.35501 83578.61908 85445.02287 96126.76048 DiosMetin 7-O-β-D-Glucuronide (176) 17359.62703 15575.42436 26867.81992 17864.59723 27725.57785 19352.16806 28305.78344 25057.06458 18376.96269 15303.80023 3323.84424 12715.54946 26625.29134 51557.11152 50756.42952 32877.10124 30920.63371 48974.05217 23784.65014 DiosMetin 7-O-β-D-Glucuronide (176) isoform1 12693.19313 10854.4939 10869.15756 17476.64423 10179.62077 13564.93756 12818.31 18990.40998 8372.19227 31472.44735 15117.20743 13847.88013 11138.15997 13304.58437 9281.522434 31852.48682 8850.407286 8522.906277 24066.10605 DiosMetin 7-O-β-D-Glucuronide (176) isoform2 1092.453849 129.0724094 1988.873459 3793.548784 897.8586812 745.3019407 3711.825808 1179.262335 2653.792446 962.342761 1172.0036 700.4443906 710.4625812 593.6121864 353.5920892 26497.74858 1569.39957 4103.02 979.5206984 DiosMetin 7-O-β-D-Glucuronide (176) isoform3 3852.777998 4054.341499 5986.621875 5696.286419 5541.725818 9957.680121 6967.569434 8487.666792 7569.095898 9622.558501 9474.412523 9885.655867 8010.741109 6953.551819 7274.553691 10035.94819 6296.291686 5657.211918 5589.72189 Diosmetin-7-O-β-D-glucopyranoside isomer 10712.10946 45946.80817 36301.98551 35920.62327 48461.6528 60636.02593 60981.20641 47781.15362 52060.14003 49753.9363 57249.17937 57910.1462 26228.80612 27840.11762 25861.83093 33138.42887 49738.10289 30347.15225 35564.50738 Diosmin (146+162) 1240.770525 375.9494826 3657.584012 903.9227526 1593.264262 2023.655013 758.5095038 1254.291445 787.8260654 4106.882453 3147.109096 2808.30176 1129.310498 7339.269367 3993.801695 2864.079356 1940.136006 571.9736005 704.0578766 Diosmin (146+162) isomer1 1478.143456 217.3062996 1887.595124 504.8675014 339.5995836 665.3728911 723.7589683 702.5582176 2749.879948 1320.196946 628.842485 455.0550313 1591.813449 591.1395698 1416.383249 1599.429194 1260.850779 716.9989501 1502.042241 D-Pantothenic acid 4167084.759 3831968.849 3919476.599 4018323.241 4523507.026 5604112.483 5180377.91 4692787.476 4605497.477 4056245.669 3998075.218 4981658.799 5179057.097 5202904.102 5102470.872 5078061.53 4349727.837 4561951.768 4787325.424 Eriodictyol 6402.594063 4535.959502 5946.037087 5242.44246 5919.461749 5839.843931 6616.715173 4526.761614 4562.638129 3882.368495 3961.411767 5181.225048 8383.871107 9690.801371 9465.376044 9015.56517 6909.786758 7962.324104 6898.662625 Eriodictyol-7-O-glucoside isomer1 2536933.404 2801574.605 2758802.989 2639607.045 3419517.883 3692206.936 3779555.898 2562885.694 1840666.116 2612834.994 2811664.322 3068215.537 1816634.784 1837433.513 2938386.817 2301685.004 2541601.35 2498196.904 2401078.194 Eriodictyol-7-O-glucoside isomer2 3435839.748 3583991.416 3694045.616 3849791.199 2861776.627 3681554.451 3929481.421 2356580.994 3163395.363 3490565.073 3270974.58 4018155.087 2438306.658 2378623.869 3265871.658 2911926.305 2758615.926 2966272.647 3398544.534 Ethyl 3,4-dihydroxybenzoate 1226131.962 5895049.688 1553297.101 679883.7245 1072577.354 1437725.126 1450630.926 1203296.978 737520.2032 632457.2315 272331.4463 724905.3488 3050531.827 452738.0305 911233.9735 233363.9676 949488.5782 2187509.25 347429.3014 Eupatilin 1297.442486 483.1092474 1154.669147 2135.590813 2590.219164 1287.719412 916.6110705 778.5424921 953.1697363 1493.273663 1891.363419 1187.900839 2647.332032 1927.957478 1151.561099 1448.612355 1988.787334 1068.270225 2449.021904 Farrerol isomer1 78877.94499 80250.19538 82737.73504 63876.07696 63450.97214 84018.91029 81737.37973 78918.28042 70893.70341 63948.75893 65973.40544 80502.246 81160.2723 73844.96552 103027.4175 87627.80556 77351.68443 85493.30785 88013.05709 Ferulic acid 13974285.47 12188831.72 15170630.04 14879276.74 16885778.29 16876358.44 16863131.89 17739412.25 17072053.83 16456556.82 18707574.29 21044660.41 15737808.83 16362938.61 18039392.93 15569603.37 14588562.44 17362223.91 17947949.27 Ferulic acid isomer1 35598.95565 32466.17401 32129.63426 33085.10434 34994.6792 41894.889 32776.59634 35872.03707 30983.27213 31161.78922 39229.8676 26372.77065 34118.77989 35875.0089 36527.64255 39527.02352 36263.93882 41962.41716 47345.35361 Folinic acid 51906.35491 49282.05897 52189.72949 47797.02714 47256.74976 56091.24928 55494.86364 51312.19757 53584.04824 56163.75727 61503.82213 59100.19115 31082.68873 28611.16347 32152.34615 35043.38042 40727.15313 35852.13796 37772.11776 Genistin 6609.850092 2723.32776 2534.015249 1641.004098 3781.906733 6503.035063 1727.908375 1838.160835 3285.876232 4839.876314 2791.574894 3459.080268 2306.598019 3470.805703 3529.90893 3639.362821 981.436066 1449.240953 2843.082947 Glycol salicylate 8894.549517 23456.77109 23273.86729 22959.4237 8309.510479 20510.36939 22888.76618 19101.56875 21522.60263 19629.88827 23225.50048 21961.79849 20800.34252 22568.37093 20957.18283 20981.68854 21646.9011 20555.50617 22965.39969 Grosvenorine (146+146+162) 14037.46007 12732.87295 14322.17008 12550.83831 12213.33386 10503.15515 12263.5555 11011.36655 8288.156392 9092.336167 7904.820396 9727.753224 16500.48536 18293.01698 15504.88743 14148.33107 13381.13609 14152.25114 14166.73223 Hesperidin methylchalcone (146+162) 495.2729489 750.0282138 460.964848 180.4188316 246.4580845 603.1604186 1059.858675 708.5655819 171.1881144 85.96880893 565.6954881 440.7249361 234.5243907 1400.658718 394.1817084 1212.30014 134.7716627 446.1492878 2311.081379 Hexyl nicotinate 148086.0604 147293.0715 187256.2158 235477.4569 121974.3957 103354.0401 150432.3199 549998.7993 131928.4342 105620.5428 108910.7171 111408.151 102996.9093 154908.0271 328128.096 290093.5961 131743.865 129882.1518 136755.7117 Hispidulin 8086.289241 7123.853789 10773.15278 11424.86202 15381.35086 14257.62008 10366.44575 6567.69311 10736.59427 13357.30251 13819.16318 15268.81068 16261.4047 15628.0371 22127.29575 16726.78344 13322.28529 17197.55716 15510.51285 Icariin (146+162) isomer1 200945.5446 191426.2305 171636.2137 215371.6666 259442.7188 197374.5758 217804.0594 201603.7138 214351.4264 232935.268 181881.646 185182.7982 113111.9967 121179.4288 96499.5988 101749.7266 113447.4225 112659.9996 144081.4886 IKarisoside A (146) 533.5380479 3641.257454 911.1980908 835.9505208 363.2709359 1526.841366 285.4392633 1573.782873 600.1169587 132.9169454 250.6855411 849.8353139 500.3211846 706.0635746 314.4591652 1050.437076 459.1612341 1634.537239 1038.253119 IKarisoside A (146) isomer1 164.4882942 218.7117262 526.5663624 163.5416376 1205.310168 21.48008785 938.1464703 1162.391266 441.5335694 1596.907051 1536.106997 1606.056672 727.3648777 1925.390868 655.6569047 583.9913835 663.5349643 643.6980677 236.7722467 Iristectorigenin A 22236.08119 17468.84145 21707.29527 9696.918659 17818.16347 21740.83062 18196.55703 15999.12845 19060.51887 19150.49038 19462.16964 19890.83581 13141.71451 12021.25381 15013.66197 16569.34034 18516.92328 19263.29065 17714.69748 Isoorientin 4619.223543 11548.8425 8862.187857 6101.055821 3993.109988 915.3186844 5789.187183 7391.601959 15576.73001 9083.771384 2168.724497 1013.801172 6288.467588 10014.22756 3028.721282 6538.050905 5797.134865 2402.176332 4856.711097 Isoquercetin 33046.29447 27891.20236 32908.47137 31111.55707 34295.24047 40283.56903 28468.0156 36396.62367 24846.51357 29370.58681 25846.36594 27106.86169 36554.99077 39098.97117 42958.71413 37783.78859 37489.89877 46787.03866 49866.35893 Isorhamnetin 3/7-O-glucoside (162) isoform2 989703.0509 1182130.395 1889186.913 1435103.682 1842556.904 1360194.532 1515275.35 1372082.562 1486845.724 1597777.618 1225324.905 1600424.938 2968983.922 2452738.995 2342261.92 3273972.681 2288575.136 2969948.302 1676269.07 Isorhamnetin 3/7-O-glucoside (162) isoform3 1974831.087 3050033.815 2401570.417 3326431.771 1945557.445 1976572.238 2336853.176 2329465.474 2139001.227 2496057.77 2326489.839 1656724.902 4216385.046 4615539.65 4529273.791 3777698.103 4773193.309 5109145.766 4230875.331 Isorhamnetin 3/7-O-glucoside (162) isoform4 943240.781 1017182.22 930895.5808 1489390.231 930232.275 1448903.809 1263314.391 1106184.203 1816182.803 1338408.744 2176037.22 1653989.225 1120806.237 1431670.704 938037.7987 1279068.636 1018925.581 1397379.256 925995.9928 Isorhamnetin-3/7-O-glucoside isomer1 692565.13 655173.6462 168056.4189 628281.0817 107127.0299 626676.9092 535316.7111 638539.4237 490225.9195 613190.7349 344178.6501 568148.5776 1061464.561 1135978.445 815902.1854 1215075.651 1080321.905 1058595.254 1127404.06 Isorhamnetin-3/7-O-glucoside isomer2 3008701.809 2020625.471 2486977.95 2792860.228 2139334.858 1974188.027 2414469.951 1710123.304 2232995.305 2502870.088 2485872.975 1935192.351 4044993.912 4659180.108 3882201.765 3964259.72 4390351.313 4040668.048 3821333.131 Isorhamnetin-3/7-O-glucoside isomer3 71017.66376 44311.3197 44412.93308 42336.67817 49512.90588 33562.21161 50501.22624 47424.25749 34455.41001 19901.00724 19300.51231 24199.08331 32257.8598 48544.87524 48351.26587 37782.512 41008.78676 48770.56894 50763.23773 Isorhamnetin-3-O-glucoside (162) 1366300.397 906224.4629 1253271.231 1435854.417 1678761.393 1685841.682 1300854.142 1095854.841 1840475.383 1736699.633 1787354.684 1720202.577 887067.0061 1362794.824 1291059.178 947446.9777 1222438.414 1016255.727 1366294.615 Isorhoifolin (146) 785.4236948 516.3127047 2671.448087 483.1372506 697.9765419 879.896743 745.0142239 581.8363124 2343.974286 220.7792666 1272.482578 3632.860988 561.9445956 1206.706361 1832.328611 865.5566945 576.041924 241.1163493 476.4702222 Isorhoifolin (146+162) 857.3885815 1269.942044 2015.005139 1082.636571 794.689279 13279.55623 1738.00259 1466.088306 6647.556037 6520.653321 3678.38987 5256.943753 4635.256985 2989.518706 1519.723462 1610.985769 1364.887477 192.446963 1941.35827 Isosinensetin 607.006304 409.5405938 1431.894789 488.3943934 1117.399491 302.5678743 1167.546026 756.6206355 4385.596272 375.2099351 1085.460419 753.1136432 318.5691894 584.2814104 1421.836977 1749.497245 1460.626219 3150.603355 751.3940101 Isovitexin 12690.21942 11839.73174 14555.73387 9371.829729 12323.69422 14979.96781 13890.14045 14860.95837 13154.55737 15854.1474 10368.01557 17218.19799 20084.27593 11642.16725 17849.03869 15033.64017 12062.23206 10144.60259 10987.87241 Kaempferol 3,7,4'-trimethyl ether isomer1 12772954.21 12312155.09 12258555.64 12496991.84 12851651.97 12969095.88 12747947.23 12974556.67 12594066.21 12705321.53 12688857.94 13014485.78 11142173.04 11366580.61 11017150.71 11071434.49 10791907.58 10982879.22 10682330.9 Kaempferol 3-O-sophoroside (162+162) isomer1 872496.1914 1074984.468 1293034.477 1206142.791 1193579.058 1280325.79 1090975.63 1091274.416 1105390.559 1371190.628 1000639.128 1247530.139 979625.4812 894803.2305 850979.2298 1072927.272 964856.4899 728587.692 1029117.598 Kaempferol 3-O-sophoroside (162+162) isomer2 1292313.682 1033019.596 1143933.129 1115243.036 1402187.23 1080892.592 878985.5342 1086227.608 981299.7848 1539373.486 1413492.078 1415404.777 999981.0547 865403.4679 948248.0329 1116808.329 799188.1175 970530.4597 977015.8797 Kaempferol 3-O-β-D-glucuronide (Scutellarin) 44302.53579 13781.64718 46911.43671 22529.14133 36974.29572 58869.1379 57697.10402 53601.92081 61960.05905 60341.71628 81197.287 67333.09406 89669.54038 78068.66182 101077.564 92052.76775 80436.17244 90667.42342 92271.98756 Kaempferol-3/7-O-rhamnoside (146) isomer2 166703.1793 178866.9193 171152.2825 148986.2026 179554.8531 166942.4203 153518.6827 163750.6112 138158.6929 131563.5541 138880.445 142659.594 177338.3163 184448.2827 171682.2476 193526.4737 131718.0744 138958.1876 144985.5459 Kaempferol-3/7-O-rhamnoside (146) isomer3 72479.17166 88636.37975 71469.20261 82629.61254 69816.62568 73920.93023 94271.92558 110823.8329 129551.8536 106682.2525 121121.5006 137622.0899 129006.5164 165172.855 170045.6092 147139.7876 141238.1174 160367.3442 187779.7324 Kaempferol-7-O-rhamnoside (146) isomer1 274932.7746 218138.3943 301178.7437 279124.504 287811.0568 320479.2131 253221.4072 306307.3748 315937.8207 346728.7152 360327.5694 333742.4229 248626.2843 301732.9082 288043.7659 275691.3925 238218.6934 232384.3192 243935.5981 Kurarinone 907.1087837 833.4278003 456.9789719 639.9101819 32.25652083 548.1041121 474.0855613 1543.180748 371.5606899 531.0450265 117.318066 281.2293361 710.9390473 561.8839928 1759.316297 1136.625548 114.9273309 775.2045495 604.8734456 Kushenol A 33636.94746 32138.48918 30584.23762 35203.32808 31175.38678 34401.74382 31882.75966 32161.05861 34711.8807 34293.12718 36162.95232 35902.64953 41983.37067 39162.13094 42371.65264 43637.29479 40289.83172 42808.08557 39872.63045 Kushenol I 180.8181658 45.08321494 84.31452044 206.6056678 399.3707988 75.01437281 78.00968997 199.8975155 472.48994 213.3608846 47.40643374 145.485126 338.894082 51.01857356 135.952341 116.0522481 395.4504031 211.7843151 99.73897415 Leachianone A 2699.275497 268.0023459 2500.918537 978.6802015 2044.195439 2590.55478 836.0888263 535.7025346 1853.620993 3115.319022 4715.660732 1061.952099 148.2737295 630.4212571 2572.775637 1483.5442 2392.296905 2657.904598 3133.683535 Licoflavone B 2.71309961 13.79669163 60.38196265 50.53483634 57.44226687 27.33785266 27.92555291 31.52322321 23.13331527 73.99198976 11.11459744 38.40999012 4.423502414 85.49919402 153.4260688 84.45228232 119.3795549 16.331917 28.49154585 Linarin (146+162) 10467.24007 10427.7602 16491.49872 23172.72659 13956.25445 17836.59486 15516.09444 16645.75723 15600.20664 10895.57914 16399.2081 16185.96606 15149.31889 24549.39095 26404.95124 27450.04817 23415.82101 14318.23011 17507.93541 Liquiritigenin 934.5323264 506.5356935 574.9011172 216.2891039 175.8226595 412.5111942 1033.608323 715.0732306 602.5298124 603.6145559 187.1860174 186.8883323 622.878112 350.6279405 1047.674851 341.7098076 203.4579309 752.4657421 935.2058353 L-Phenylalanine 3817124.65 3701084.398 4509110.698 3975248.373 3120835.632 3149531.788 2797084.772 2868651.716 1714654.013 1803839.509 1785902.893 1958548.233 9708100.022 9073672.29 9398199.351 9168162.673 7544402.758 6879922.379 7867524.062 Luteolin 7-O-glucuronide (176) 45092.9378 37889.69898 60627.70658 40138.22017 44459.28866 61712.99785 57654.57786 66944.96487 86132.80846 71803.11094 52809.60966 67846.38853 129294.9666 105985.8775 133484.0721 125628.5799 130861.5934 98910.1685 138948.0168 Luteolin-7-rutinoside (146+162) isomer1 15335.2106 6580.954122 8055.716863 9252.717883 9739.559832 19936.04138 6932.051428 16922.50671 3019.582695 10308.24444 22172.44085 13188.2108 16490.18805 13321.74609 18941.1457 12655.79078 14444.84255 14233.01748 14552.75927 Methyl paraben 41899.68529 47198.61948 46424.06848 47463.33142 40857.06365 39734.15935 37331.00803 36573.7649 41510.66782 40575.92638 46036.05452 38992.38209 58505.43446 64735.20955 71869.5381 73144.17792 54159.69729 60867.82346 46899.39281 Methyl paraben isomer1 47418.71335 52052.94378 53529.1182 49567.31036 41194.81556 39415.0208 37120.12206 34373.9956 34879.19422 38970.02365 37644.96386 35994.03787 50099.0823 48202.22654 48912.30042 48156.13141 57271.49814 59065.22501 63239.09902 Methylophiopogonanone A 492.4516836 2392.611551 1173.834232 611.3398155 639.6334994 562.6598326 625.7931621 1265.877603 449.399609 778.9376727 329.940859 670.7964151 639.3298239 465.8556605 2472.338536 453.0679099 477.396448 728.0215018 4452.272889 Methylophiopogonanone B 7605.775064 6528.653256 122.7491997 4846.49132 892.9490728 2481.394382 4118.837074 1188.825609 3235.826493 3559.993776 1474.766943 1456.90534 698.3936509 3507.065966 1599.72025 3138.634775 4056.363395 1891.833524 1775.894202 Morusinol 17510.89475 14676.5183 25824.44187 58045.47826 24592.97021 18954.59443 26063.68529 113061.2362 18263.36469 23675.02579 30412.05591 22046.08176 49318.93399 50030.54222 56856.22199 104586.6165 38200.3355 32354.10057 41347.12201 Naringenin 31021.17648 26062.02017 31980.57052 33805.32003 31546.15869 32061.1933 29938.73891 26572.79111 23965.39683 24464.42 25060.50617 29091.17413 44636.127 47137.90248 51124.09736 50941.34416 32781.16086 35379.83045 34704.94205 Niacin 34324188.96 31941218.28 32736962.61 32981651.51 36391149.83 37845916.53 38174043.56 35524840.42 33173852.17 32713693 32819537.55 32013996.32 43128036.85 41050352.63 44275715.33 44977391.6 44861156.45 42865442.15 43092028.33 Nicotinamide 254179.7808 379356.418 461629.4649 713482.8806 124741.4159 94857.31264 362189.284 647303.1437 212309.9849 193600.3333 71402.64491 190225.7436 461236.585 321671.1961 644703.6328 538395.0492 434719.1673 915199.3087 141943.043 Nicotinamide ISOMER1 535112.1509 512106.2279 555919.9105 275668.2369 656442.6629 1520385.331 356596.625 317591.3295 1793842.843 555090.2512 700824.7104 424245.6026 815547.177 647270.1348 1734.242782 495313.5134 671355.7494 372259.8075 854916.9526 Ombuin 2377.483474 98.49154821 2231.109922 91.1100822 1465.525388 179.8618357 1883.37962 47.91044624 662.1453436 69.9323092 237.6927186 182.5640221 415.3095687 249.6878695 398.2280628 282.0292371 36.85349057 120.6944774 95.44907286 Ombuoside (146+162) 398.4672335 100.9683883 768.0002144 111.9986025 468.4568541 1141.575867 260.0940223 252.7458204 1200.609804 1138.421676 791.7771805 37.53305082 72.31496875 94.49921489 237.1532092 167.9106972 456.8938192 657.938955 983.4170926 Orotic acid 1074289.864 1097495.626 982727.9159 1100893.583 1501696.299 1093998.151 1075833.751 1078033.1 1188802.487 1377854.413 1094754.308 1224585.027 1033327.337 919404.6535 1125201.696 778841.1016 1076197.79 928512.4391 939852.7754 Pantethine 11062.55989 6477.861285 6048.224031 4182.500682 105.2365219 14701.8285 9248.662473 8281.780526 13792.91552 11460.58709 9368.085501 14805.15667 7842.845292 4721.799005 5275.105343 3365.413 6671.736956 6362.783536 6380.883221 p-Coumaric acid 24182881.12 24404910.52 24913425.18 25783037.45 17776432.51 19416870.69 19239644.72 19191041.36 20402847.05 19895935.46 21942643.24 21282077.17 29318259.04 26864488.56 32212622.46 32064837.8 27442469 30436935.42 30644235.07 Phloretin 54479.82148 45441.84539 56080.94645 39017.83964 70231.68047 62495.41538 66122.77943 49596.51799 54089.94992 58628.65431 52915.72222 55004.36915 57220.32083 40581.57737 62821.44497 62884.0664 59288.91834 64123.58496 63665.69825 Phloretin isoform1 217230.2847 181018.2351 182003.8968 199674.0067 133782.9648 168270.8013 130638.8761 126109.5925 146537.3053 142899.3126 146106.6507 133951.0644 179147.0231 183853.2638 187953.6586 208618.3402 191192.3697 191387.223 185321.4098 Pinobanksin 3-acetate 5755.225722 1528.841099 1656.760957 5234.254402 2928.855301 2939.597059 4468.444669 1708.41016 1601.355481 7422.77884 7578.73982 2960.872364 6575.790457 1038.348735 3211.81956 962.8255426 1296.296996 3414.702868 5752.997957 Pinocembrin-7-O-β-D-glucopyranoside 28080.6529 23730.59373 27229.78361 14714.3657 17170.8132 17317.96516 18647.19084 7219.456221 14294.41804 15202.40345 11652.56987 15044.01712 21164.62707 21450.13678 21110.52806 26282.85489 18185.32217 20177.77799 24696.9828 Pinocembrin-7-O-β-D-glucopyranoside isomer1 40327.71964 33343.79979 32014.39756 46042.60757 29308.49239 22493.83619 23332.73307 28671.90575 35737.50788 29754.47674 32669.78288 26046.38751 30555.12662 30858.85895 26258.82826 35041.57082 34002.03212 27671.82459 36561.96533 Pinoresinol 4-O-β-D-glucopyranoside 53592.94226 62281.97263 51105.56601 57751.55982 42127.39282 22405.39152 39412.94626 38818.98833 40773.09448 41056.15681 41655.36964 47294.33977 123621.3386 98175.89422 81306.9527 89364.18614 61208.27341 78001.53207 83161.70332 Pinoresinol Diglucoside (162+162) 51657.05293 57361.62476 49464.7724 51771.11653 60282.95334 58737.84091 58945.43561 51415.09536 53344.40745 48541.8456 45633.62911 49491.82398 57593.6987 61053.6213 48828.03018 66729.37388 58288.70525 61595.09807 53909.68312 Poriol 421.3690459 662.3315811 192.2261897 163.1694008 207.5213381 729.7221327 181.8719614 728.0872187 1353.723177 278.462873 1169.11245 271.9039965 146.4978334 120.1445965 378.3716916 234.8577055 97.60942709 978.1622337 780.8301093 Procyanidin A2 56547.72914 47797.54467 74100.669 62022.3607 103990.3769 105640.3073 74923.47396 73985.05616 88311.37273 79611.61932 82306.95106 82135.52735 92969.80416 72678.71492 115922.2802 70391.5628 78337.90268 82000.12645 76906.75265 Procyanidin A2 isomer1 27969.66953 33700.8078 21617.24842 22692.20131 34048.71484 24327.37825 33169.56911 16237.92764 17176.01581 20816.82414 20808.81961 15505.10217 25261.27107 27145.28879 20964.83536 17180.62993 28020.30322 28701.5283 18428.13492 Procyanidin A2 isomer2 115510.9543 201972.2095 114360.6807 120735.5552 133467.4267 108889.1661 116303.591 132927.7863 137024.1357 132192.563 96487.34661 113594.257 109280.9662 101226.1344 115137.7165 93273.47195 85688.18623 90930.76388 117557.4256 Procyanidin B2 17717.54387 8689.776483 17973.851 22038.37348 32493.37986 18823.73235 22411.85384 26573.67057 20776.08923 21828.10491 19443.55012 21770.27068 38914.92513 35045.64252 31175.24577 39101.40299 18681.08596 28463.58314 27688.55659 Prunin (162) 497670.7358 494841.8021 453657.1235 527617.7535 469492.797 481860.541 457854.5492 424909.0496 387327.5878 457639.121 395753.4686 458842.1828 413485.5812 472854.9433 443622.169 436450.7825 403290.3704 438023.0197 327608.0405 Prunin (162) isomer1 221182.6745 197154.9479 245809.8916 225332.5807 254470.9071 242822.7085 243221.5849 184894.7766 263417.6543 241065.1805 261612.3208 212339.6901 260563.6762 264573.7999 261434.8732 264451.5113 236455.9519 259446.5211 243464.6935 Prunin isomer1 25107.46391 26990.38153 23347.65462 17916.5117 5449.081043 2377.412291 11708.52151 18783.86384 1073.810742 13248.31196 6088.093913 17035.13308 24286.79481 19800.88675 19246.35794 17120.04942 14706.41774 16824.57091 20806.44058 Prunin isomer2 200662.2598 194140.4817 199514.8466 169619.8114 148267.9634 146897.8973 186674.6063 170682.4588 119902.5136 168589.1021 166502.935 130807.8875 217032.4041 230509.0135 268407.7644 262289.9004 483925.2365 264180.5435 272810.4201 Prunin isomer3 40074.74878 40046.87095 33617.95927 48028.12482 38016.36655 47769.50615 36610.83814 44393.97908 38582.08802 25805.97396 36125.40945 35146.41254 43494.81288 70515.39502 33082.0991 39381.64703 40687.45956 45798.08557 49163.34008 Puerarin isomer1 218778.9934 216656.2554 217657.7669 210160.8684 149782.8409 178784.9183 160920.3607 171337.6433 210431.506 194261.3778 219688.701 200031.3561 266487.1761 252210.1987 243103.1808 243897.4956 218702.7885 224260.1593 251217.457 Quercetin 3344.940274 5355.98895 5192.055765 371.6583494 3884.760158 159.2583117 4081.861979 4738.62239 3913.091962 4344.313626 5362.796858 5109.565043 7221.693548 6394.725885 6292.717779 6053.553774 6063.604824 5869.197387 7563.281895 Quercetin 3-O-hexoside isomer2 1548132.023 1996987.546 1565619.561 2368869.94 2490806.931 2259385.34 2093269.291 2870276.857 2610366.89 1948536.024 2494108.576 2967391.476 1549177.599 1937324.191 1936177.845 1431790.17 1831101.397 1075931.652 778863.9089 Quercetin-3-O-β-D-glucose-7-O-β-D-gentiobiosiden (162+162+162) isomer1 50064.4145 43266.46147 51645.99974 60188.66716 25563.82995 42151.45172 57963.64047 23043.42631 41313.6981 42331.23633 67935.49239 35385.17134 75360.39954 46547.77046 38062.03826 43084.83368 38799.19127 62193.52307 63007.56397 Quercetin-7-O-β-D-glucopyranoside (162) isomer2 1960398.786 423255.3863 764648.3368 2027330.919 2422788.35 1989588.705 2262576.033 2567692.083 2672506.633 2536042.697 3773875.989 2654909.365 296406.6158 1945876.697 575612.701 2371010.198 495847.582 604686.2609 477158.9439 Retinoic acid 135740.0856 301.7704655 536.2440445 58.99916371 130239.5669 87.94945758 126351.9148 133451.7694 135.931938 135854.415 131730.6425 130522.6926 60.94416604 126295.4916 129966.5648 128826.2776 156.898528 165.8710135 179.7014691 Rhamnocitrin 3850.352828 791.220867 2472.112307 1195.521454 2283.718816 2726.422237 4223.232973 1404.849087 1129.413927 4974.443576 476.4133604 1608.21663 3041.185814 4598.039027 1267.818914 4800.616629 889.4938613 4607.614956 3705.886232 Riboflavin 30804.19705 25175.07738 34007.4 28734.04984 30950.31779 31887.65014 29122.73483 26701.8469 21642.23403 23849.76499 19841.43725 23468.53922 49229.26943 40095.19361 42112.68073 52725.51285 58450.35951 48651.58406 56496.04046 Rutin (146+162) 329.1733857 2374.861697 9895.159814 1786.306796 879.6425835 8398.499144 3617.593736 2189.444101 380.7618003 2538.830944 6801.514229 2073.555392 4414.327223 10619.67069 2240.694523 3292.763504 3226.834993 3053.604381 1632.362284 Scutellarein 10489.52522 11183.72937 10119.7837 9050.078101 8359.513503 9507.412132 9695.608462 10401.35085 7493.256244 7112.500477 7891.096031 8346.615915 14387.59166 12718.36132 12769.29905 12584.38253 14321.33127 13583.76659 12956.39554 Sinapaldehyde 45395.3408 42514.96736 48204.46983 51564.59397 27688.38991 29530.64765 32099.53735 27322.63088 31702.09927 28028.18995 23797.91185 26056.10973 67632.93478 45749.72757 40717.37582 47427.30893 58140.06061 54818.24856 46517.27732 SL 0101-1 440.8698388 219.921819 204.5940471 59.45283565 293.453346 231.6438434 301.1767764 135.2208096 214.057828 78.43662173 49.08432696 154.2750848 75.57762853 460.9184022 288.8886256 158.8572218 150.9571269 102.3694488 428.6374394 Sophoraflavanone G 9.648276968 245.6198311 58.42094009 157.587602 148.8408527 477.7026459 90.1278232 85.95245521 18.78321755 46.8708837 43.39653142 82.53347773 165.4391173 454.070141 53.99595077 113.8801724 197.4239498 103.0507217 105.3266292 Taxifolin 7-O-β-D-glucoside (162) 51493.84403 55646.73462 58129.03395 60450.22232 81723.52364 76800.90397 85466.0589 76939.48135 75169.74228 82445.41205 90529.92324 81455.99382 67249.24678 81619.09127 72017.58586 62850.47701 74089.77067 63414.69004 65233.90118 Taxifolin 7-O-β-D-glucoside (162) isomer1 849504.7454 1096684.25 1068553.516 1179722.002 911047.9525 311877.3572 446651.1067 681343.1099 862566.2362 979101.8474 584070.205 887849.9647 1093769.281 1084851.926 1335292.926 1377795.479 1136162.689 1037050.163 988331.1466 Taxifolin 7-O-β-D-glucoside (162) isomer2 179636.6579 218114.8898 243244.5025 284120.3661 207686.0885 282606.0966 230283.7494 203694.8745 262008.3004 262845.5724 236832.8608 267157.3411 207088.7507 266069.0529 235506.3921 244072.6316 211490.083 218254.414 255743.7585 Tectoridin isomer1 943876.7823 799940.3766 875929.7911 867656.0945 982991.5138 1005309.486 1021917.083 1022784.061 1330283.698 1263859.823 1320849.526 1293464.887 692988.5364 831882.5329 832943.5134 727408.9066 813840.9113 893661.3681 914648.9424 Tectoridin isomer2 5162.463201 6049.50954 7577.131586 8703.63119 12727.24488 9478.935372 7914.788884 8007.942463 7955.558147 8571.289398 4221.812347 7277.582525 4687.760318 7953.719153 3097.451799 7360.531111 4230.912044 6091.393277 11061.81046 Thiamine 2079520.596 1913301.353 1953110.26 1811039.203 1740864.375 1854497.035 1704917.234 1644965.396 1315065.801 1264681.399 587509.7976 1249085.595 2630308.864 2583985.279 2585027.145 2579172.803 2017323.234 1964934.191 2088949.803 Vitamin K4 67678.20033 32051.74188 161613.0574 57282.40367 307421.7185 357908.4839 69657.14869 88104.54638 136597.7309 84469.15491 59222.54704 256225.4534 119794.85 54703.9112 47890.52432 56593.31289 38783.79094 206823.3118 327365.9197 Vitexin-2"-O-rhamnoside (146) 2208.220589 898.3342923 596.0979521 1453.021119 857.9734353 2160.57494 711.2073275 1195.852525 1111.344402 707.5068434 478.9036345 720.7619998 2554.748477 549.2176137 2508.204526 1357.536818 1736.979462 4732.700218 2955.078786 β-Naphthoflavone 1485.882988 957.8350294 2880.448065 1282.673954 1401.783378 800.3711683 2166.477564 124.3450224 480.4507335 477.3895277 475.5508887 842.7818088 2835.720275 2586.725046 607.4574109 740.5205506 2080.061267 95.49604205 716.6856555 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name (-)-Epicatechin (-)-Epicatechin isomer (2S)-2'-Methoxykurarinone (Neo)Amygdalin (Rac)-Hydnocarpin 2-Methoxybenzoic acid 3',4'-Dihydroxyflavone 3-O-Ethyl-L-ascorbic acid 3-O-Methylgalangin 3-O-Methylquercetin 4',5-Dihydroxyflavone 4'-Hydroxyflavanone 4'-Methylchrysoeriol 4-Pyridoxic acid 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone 5,7,3',4'-Tetramethoxyflavone 5,7-Dimethoxyluteolin isoform1 6-Hydroxynicotinic acid 7,3',4'-Tri-O-methylluteolin 7-Hydroxyflavone isoform1 7-Hydroxyflavone isoform2 Acetosyringone Adenine Alpinumisoflavone Apigenin 7-glucoside (162) isomer1 Apigenin 7-O-malonylglucoside (86+162) Ascorbyl palmitate Astragalin (162) Baicalin (glucuronide) Baicalin methyl ester Baimaside Baimaside/Quercetin 3-gentiobioside/6-Hydroxykaempferol 3,6-diglucoside isomer2 Baohuoside I (146) Biotin Chamaechromone Chrysoeriol Chrysosplenol D Corylifol A Dehydroascorbic acid Desoxyrhaponticin isomer1 Dibenzoyl Thiamine Dihydroferulic acid DiosMetin 7-O-β-D-Glucuronide (176) DiosMetin 7-O-β-D-Glucuronide (176) isoform1 DiosMetin 7-O-β-D-Glucuronide (176) isoform2 DiosMetin 7-O-β-D-Glucuronide (176) isoform3 Diosmetin-7-O-β-D-glucopyranoside isomer Diosmin (146+162) Diosmin (146+162) isomer1 D-Pantothenic acid Eriodictyol Eriodictyol-7-O-glucoside isomer1 Eriodictyol-7-O-glucoside isomer2 Ethyl 3,4-dihydroxybenzoate Eupatilin Farrerol isomer1 Ferulic acid Ferulic acid isomer1 Folinic acid Genistin Glycol salicylate Grosvenorine (146+146+162) Hesperidin methylchalcone (146+162) Hexyl nicotinate Hispidulin Icariin (146+162) isomer1 IKarisoside A (146) IKarisoside A (146) isomer1 Iristectorigenin A Isoorientin Isoquercetin Isorhamnetin 3/7-O-glucoside (162) isoform2 Isorhamnetin 3/7-O-glucoside (162) isoform3 Isorhamnetin 3/7-O-glucoside (162) isoform4 Isorhamnetin-3/7-O-glucoside isomer1 Isorhamnetin-3/7-O-glucoside isomer2 Isorhamnetin-3/7-O-glucoside isomer3 Isorhamnetin-3-O-glucoside (162) Isorhoifolin (146) Isorhoifolin (146+162) Isosinensetin Isovitexin Kaempferol 3,7,4'-trimethyl ether isomer1 Kaempferol 3-O-sophoroside (162+162) isomer1 Kaempferol 3-O-sophoroside (162+162) isomer2 Kaempferol 3-O-β-D-glucuronide (Scutellarin) Kaempferol-3/7-O-rhamnoside (146) isomer2 Kaempferol-3/7-O-rhamnoside (146) isomer3 Kaempferol-7-O-rhamnoside (146) isomer1 Kurarinone Kushenol A Kushenol I Leachianone A Licoflavone B Linarin (146+162) Liquiritigenin L-Phenylalanine Luteolin 7-O-glucuronide (176) Luteolin-7-rutinoside (146+162) isomer1 Methyl paraben Methyl paraben isomer1 Methylophiopogonanone A Methylophiopogonanone B Morusinol Naringenin Niacin Nicotinamide Nicotinamide ISOMER1 Ombuin Ombuoside (146+162) Orotic acid Pantethine p-Coumaric acid Phloretin Phloretin isoform1 Pinobanksin 3-acetate Pinocembrin-7-O-β-D-glucopyranoside Pinocembrin-7-O-β-D-glucopyranoside isomer1 Pinoresinol 4-O-β-D-glucopyranoside Pinoresinol Diglucoside (162+162) Poriol Procyanidin A2 Procyanidin A2 isomer1 Procyanidin A2 isomer2 Procyanidin B2 Prunin (162) Prunin (162) isomer1 Prunin isomer1 Prunin isomer2 Prunin isomer3 Puerarin isomer1 Quercetin Quercetin 3-O-hexoside isomer2 Quercetin-3-O-β-D-glucose-7-O-β-D-gentiobiosiden (162+162+162) isomer1 Quercetin-7-O-β-D-glucopyranoside (162) isomer2 Retinoic acid Rhamnocitrin Riboflavin Rutin (146+162) Scutellarein Sinapaldehyde SL 0101-1 Sophoraflavanone G Taxifolin 7-O-β-D-glucoside (162) Taxifolin 7-O-β-D-glucoside (162) isomer1 Taxifolin 7-O-β-D-glucoside (162) isomer2 Tectoridin isomer1 Tectoridin isomer2 Thiamine Vitamin K4 Vitexin-2"-O-rhamnoside (146) β-Naphthoflavone METABOLITES_END #END