ID ratio t.test_p.value wilcox.test_p.value t.test_p.value_BHcorrect wilcox.test_p.value_BHcorrect roc lowROC upROC VIP sample rawCV cv regulated X name mzmed mzmin mzmax rtmed rtmin rtmax npeaks data maxint GR11_P GR2_P GR3_P GR4_P GR5_P GR6_P QC1P QC2P QC3P QC4P QC5P QC6P QC7P QC8P wu100_P wu11_P wu1_P wu23_P wu24_P wu2_P wuweizi1_P wuweizi2_P wuweizi3_P wuweizi4_P wuweizi5_P wuweizi6_P isotopes adduct pcgroup num.ms1.spec num.spec isolation.warning rt.extended nhits.reverse hits.reverse nhits.forward hits.forward IsAnnotated NumberMS2ident RankMS2ident RankMS2hmdb RankMS2hmdbSuperClass RankMS2kegg RankMS2biocyc RankMS2pubchem NumberMS1plantcyc MS1plantcycName MS1plantcycID NumberMS1kegg MS1keggName MS1keggID
M1001T313 0.0938721383676027 0.000181291459821402 0.00216450216450216 0.000910607068985472 0.00565386624040257 1 1 1 1.53981385093157 Sc:Vv 0.501299505656995 0.192887514519538 down 15352 M1001T313 1001.21828775668 1001.21272120788 1001.22414949842 313.3565 311.433 315.235 14 14 8691 15791.8594122993 6652.73145454544 18174.6497058823 10857.1746666667 10829.0215 3108.52500000002 2314.49577777778 2035.64162868924 7095.03311111109 8101.17714285714 5284.69500000001 5197.58399999999 6612.52144444442 2124.05143229167 3669.87539672852 3293.72222222222 5061.48224999998 2046.04058159722 24214.3136666667 12432.8589473684 1658.29466629028 0 308.618150499132 373.831186930339 1031.935546875 1297.02087402344 [1584][M]+ [M+Na]+ 978.231 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1009T484 19.2587015826586 0.000219046201488745 0.00216450216450216 0.00105136243290858 0.00565386624040257 1 1 1 1.58901410227794 Sc:Vv 0.145905891837713 0.0626605941943935 up 15354 M1009T484 1009.3190556795 1009.31407675085 1009.32467213974 483.681 467.899 486.319 15 15 4054 0 293.496944651884 113.488995720358 0 143.213043212891 227.011758243336 9459.34275000002 7944.20623529412 7212.1132173913 5552.29999999998 6680.235625 7117.88905263161 8054.58282352944 6451.64216666666 464.903676886308 63.8568500719572 319.031450271606 747.57711111111 25.8881450452303 272.807312011719 18206.25 26077.9083 9393.15473684211 14240.8898181819 7643.39799999998 18948.7227272728 131 3 14 FALSE FALSE 0 0 1 0 - - - - - - 2 (S)-3-hydroxy-(5Z)-tetradecenoyl-CoA;3-oxo-myristoyl-CoA CPD0-1163;CPD-10284 1 3-Oxotetradecanoyl-CoA C05261
M100T229 0.0128289472044126 0.000606237256452432 0.00216450216450216 0.00226774782822502 0.00565386624040257 1 1 1 1.9564517366417 Sc:Vv 1.74952688338422 0.0808843645393504 down 195 M100T229 100.020748229323 100.020089168832 100.022983764594 229.177 217.987 233.395 14 14 33640 84168.6540000001 11011.211625 69915.5588235293 2480.54887659409 8321.28 3327.16000000001 19329.324 2433.2810639881 1302.90218353271 708.004285714287 629.199999999998 1516.82830810547 1817.85544863614 1044.59630769231 2210.301 1196.98840637207 1144.80553846154 8311.7894117647 1772.39176470588 2907.06305882353 1062.03189086914 381.50956624349 1693.44826507568 200.726703643799 566.724243164062 885.914564344618 123 1 108 FALSE FALSE 2 score{0.8428}adduct{(M+H-2H2O)+}name{L-Homocysteine}labid{L0032};score{0.8154}adduct{(M+H-2H2O)+}name{DL-Homocysteine}labid{L0120} 0 1 2 L-Homocysteine;DL-Homocysteine METPA0011;HMDB00742 Organic acids and derivatives;Organic acids and derivatives C00155;C05330 -;454-29-5 -;778 0 - - 1 Allyl C19317
M100T283 0.10428168315688 0.002074113568724 0.00216450216450216 0.00588086106225867 0.00565386624040257 1 1 1 1.60078767067212 Sc:Vv 0.213824813674327 0.0954988955873074 down 194 M100T283 100.020644618393 100.020017486426 100.021657057098 283.33 279.685 285.125 19 19 8762 20231.0850909092 14394.6848275862 29022.9416666667 7690.95904761903 15309.6013333334 11734.5436363636 7973.17641666663 6944.99090909089 10782.9315555556 9705.74500000002 10751.0369230769 7611.43285714285 7251.4250714286 11353.5473684211 8052.18235714282 6459.3045 7743.45052631581 3472.91794996995 2666.23499999999 9858.15233333332 3490.6002306257 2232.03610409007 163.403761121962 1522.55485454359 0 735.136138916016 43 1 84 TRUE TRUE 2 score{0.8428}adduct{(M+H-2H2O)+}name{L-Homocysteine}labid{L0032};score{0.8154}adduct{(M+H-2H2O)+}name{DL-Homocysteine}labid{L0120} 0 1 2 L-Homocysteine;DL-Homocysteine METPA0011;HMDB00742 Organic acids and derivatives;Organic acids and derivatives C00155;C05330 -;454-29-5 -;778 0 - - 1 Allyl C19317
M1011T484 28.0490647926552 0.000201276719099522 0.00216450216450216 0.000984773360987549 0.00565386624040257 1 1 1 1.84075727548931 Sc:Vv 0.193311608969649 1.54688612666323e-08 up 15355 M1011T484 1011.27850072862 1011.27321783699 1011.28089726037 483.833 479.466 486.319 13 13 9549 0 112.458511352539 139.693630642361 0 143.338150827508 166.214836968316 5403.88420000001 4004.21538888889 4758.7037142857 5195.92705959744 4647.11590909091 5361.16690909091 6027.73433333335 2970.12505263159 79.5986511230469 0 114.894962086397 172.649719238281 0 420.738059596012 29359.124173913 47371.82695 10717.9281 11682.6686086957 13117.301 23769.2853809524 [1585][M]+ [M+K]+ 972.315 131 5 48 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1012T374 7.63634911135194 0.00153342724626566 0.00216450216450216 0.00460815676891902 0.00565386624040257 1 1 1 1.44230744857652 Sc:Vv 0.181998826994499 0.186966498539688 up 15356 M1012T374 1012.28118421225 1012.27627050283 1012.28523850363 373.603 372.139 379.484 13 13 5468 0 0 0 0 202.381112234933 0 3815.77799999999 4439.89371428567 4414.75212499999 4547.78999999999 4321.23888888889 3883.28571428568 2368.17000000003 4339.59 0 0 0 0 0 0 3711.22487499999 0 15930.81 20596.6044444445 19354.3114285714 12439.32925 [M+H]+ 1011.26 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1013T529 68.1086648116647 1.92221811955069e-07 0.00216450216450216 9.86878534129147e-06 0.00565386624040257 1 1 1 2.06772771659087 Sc:Vv 0.119030943651534 0.114496960099117 up 15358 M1013T529 1013.31377135386 1013.31075700661 1013.31937278311 528.5135 506.049 529.816 18 14 46379 753.174525669643 892.52424621582 292.519775390625 591.768624441964 418.896107066761 749.680114746094 8006.11311627905 8473.45028571425 9116.91539999994 9074.96481818186 8254.33649999997 8780.04705882361 6794.27222222223 9837.9104761904 401.742362644361 0 1147.65167236328 444.294195556641 308.564208984375 0 146696.663947368 26119.9165500001 28219.2920999999 50572.9979999999 37096.9025000002 64522.87464 [1586][M]+ [M+Na]+ 990.324 163 9 173 TRUE FALSE 0 0 1 0 - - - - - - 2 ajugose;maltohexaose CPD-8066;MALTOHEXAOSE 3 Maltohexaose;Cellohexaose;alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose C01936;C06217;C08238
M1014T528 13.3819201558102 0.00175314926208514 0.00216450216450216 0.00511839480365905 0.00565386624040257 1 1 1 1.63769858127245 Sc:Vv 0.251033411559196 0.103023640672662 up 15359 M1014T528 1014.31705998765 1014.31265831371 1014.32639464254 528.2985 506.049 530.071 18 14 19222 144.56454031808 0 889.347436523438 148.082310267857 0 374.840057373047 2655.58975000002 3339.69571428573 5079.18014285715 5509.08031249994 3896.91209090911 3471.7034545455 3409.97873684212 4280.56124999999 408.737099387429 175.330200195313 137.173645019531 148.098065185547 0 498.348035310444 59894.6371052629 10072.6813684211 17749.5363958333 21712.644 15765.9880000001 26106.9175263159 [1586][M+1]+ 163 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1017T313 0.0839789178514088 0.000245390577713725 0.00216450216450216 0.0011421445060096 0.00565386624040257 1 1 1 1.65051814771696 Sc:Vv 0.534735791309245 1.28657489116555e-08 down 15360 M1017T313 1017.19592528219 1017.18849388333 1017.19920397954 313.482 311.816 315.235 15 15 8369 14296.2080000001 7792.91362499997 11601.7000000001 4440.51378377279 13581.030047619 5581.901625 7494.51866666665 12297.3499999999 9297.13679999995 4911.31738461537 3723.45000000001 5015.9358 6371.06480000003 1224.03792317708 3148.80833333332 1735.20039876302 6192.78000000002 1844.85430908203 21509.6606000001 6502.1625 496.773704528809 0 229.562635633681 650.124633789062 1220.97241210938 580.507141113281 [M+K]+ 978.231 36 1 78 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1017T386 5.91323477177727 0.011582386427367 0.00216450216450216 0.0235026091174583 0.00565386624040257 1 1 1 1.15397960128885 Sc:Vv 0.0411397204524809 0.0411420503616638 up 15361 M1017T386 1017.31878740901 1017.31549444597 1017.32268812513 385.951 380.219 402.931 15 15 7518 769.920000000011 182.378203125 0 0 0 0 12597.7328484849 11396.2609090909 11834.9708387097 11182.2735111111 11541.28344 12518.4857142857 11601.7342857143 11114.848 217.726936340332 173.717803955078 0 0 0 0 11691.51 11290.1436842105 42332.3420000001 14587.061173913 42475.2177142858 30036.7716363636 [1587][M]+ 57 6 107 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1018T385 5.55732569713034 0.0154006446821502 0.00216450216450216 0.0297853889666128 0.00565386624040257 1 1 1 1.21459150377508 Sc:Vv 0.0819344558553529 0.0752294492183047 up 15362 M1018T385 1018.32196260663 1018.31893893828 1018.3252416246 384.6885 380.909 386.851 14 14 4784 0 202.220069436466 0 0 158.504501342773 0 6163.0477777778 5606.31410526315 6382.61676470587 5226.51428571428 5770.01250000003 6520.13888888888 5683.87555555556 6255.11136363635 0 215.749992370605 0 0 0 0 4668.51699999998 5098.17813333334 22271.1908571428 8127.0959 24883.3915909091 16350.215 [1587][M+1]+ 57 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1019T386 3.80893664128818 0.000266654604517143 0.00216450216450216 0.00121230129150675 0.00565386624040257 1 1 1 1.00112914766876 Sc:Vv 0.14655994491821 0.0339365789223871 up 15364 M1019T386 1019.32140795698 1019.31490212326 1019.3278966899 386.273 382.96 388.327 17 17 3372 1575.38822222222 1770.03721516927 2487.59397560975 666.826751708984 1159.41432625907 2001.00603594099 5962.28137499999 5035.76933333335 3807.42872727271 5494.71000000001 4798.40776062012 3992.46545454544 5558.925 4459.43858823528 1249.045 1212.64714285715 1356.47518920898 1086.44444274902 520.364990234375 821.808896745954 8576.30999999997 6491.66012500003 14805.4596470588 8388.9076470588 13930.9178333333 11136.1253333333 73 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M101T374 7.74182562348669 5.11194201782126e-06 0.00216450216450216 8.16269653433324e-05 0.00565386624040257 1 1 1 1.24900164184632 Sc:Vv 0.0936330353156921 0.063369066091724 up 204 M101T374 101.022422678473 101.022065794396 101.023215748089 373.532 368.344 378.854 15 15 5126 2477.4191926655 1923.41115606399 3620.83493041992 963.299999999999 2443.65735015869 1535.00471032184 15544.9421428572 15297.8952777777 15834.4505 14479.5789473684 15074.2090909091 13410.1610526316 17451.2821052632 17116.5789473684 789.591648267663 1010.20951776919 699.901413690476 1268.80156017485 1077.0600197532 3007.76557922363 16911.7511111111 16193.9887894737 25283.1234782609 34273.4666666667 28443.1643243243 22115.8352 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Succinic C19524
M101T382 0.230533041314952 0.0134049310667944 0.00865800865800866 0.0265278193153177 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.17877267905863 Sc:Vv 0.0738940024709365 0.047681971192903 down 207 M101T382 101.07005613826 101.069439075331 101.070718314626 381.753 379.368 384.098 25 25 20575 51200.9825999999 32781.6683333334 24462.088888889 107742.807333333 93113.0587142859 78870.0276 73479.2013913043 63210.4081818183 64349.1442105263 68816.050909091 60647.5812999999 55978.8326086959 61178.9385789474 61610.741 73852.4703809525 87616.8020000001 96863.5094545453 58203.6666666669 110024.772 67620.5042857143 43838.3963157897 45212.2897777776 2654.58177354601 9967.3527272727 2350.981875 21239.856 [M+NH4]+ 83.0361 23 7 79 FALSE FALSE 1 score{0.852}adduct{(M+H-H2O)+}name{DL-2,4-Diaminobutyric acid}labid{n00168} 1 score{0.8364}adduct{(M+H-H2O)+}name{DL-2,4-Diaminobutyric acid}labid{n00168} 1 1 DL-2,4-Diaminobutyric acid HMDB02362 Organic acids and derivatives - 305-62-4 470 0 - - 0 - -
M101T99 0.0558813985014735 7.05490936250051e-05 0.00216450216450216 0.000461059307253577 0.00565386624040257 1 1 1 1.74863672158123 Sc:Vv 0.268167485742072 0.181192757625292 down 209 M101T99 101.070097386765 101.069735800435 101.070677791461 98.7285 84.783 112.356 16 14 5941 15354.9790588235 18127.2899581909 42157.0146031746 80200.0403666667 65031.8057761194 40742.02 17046.8655 16195.7796 16830.779 8560.94142857142 15276.7218310547 8186.018 11201.6596153846 15381.7255915766 10654.719855957 6828.17392349243 9080.97142857142 29332.5564282227 12202.98828 11988.2263846154 5790.81713104248 4123.95154380798 3255.94268112183 3935.78327047414 3495.44025166829 3947.32883854916 [M+NH4]+ 83.036 88 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1025T484 35.4801267022658 6.68938372611449e-05 0.00216450216450216 0.000444081470650424 0.00565386624040257 1 1 1 1.9550778952236 Sc:Vv 0.153164270032102 0.140177446064479 up 15370 M1025T484 1025.29157183397 1025.28799289272 1025.2951797332 484.314 479.466 486.319 14 14 5635 191.445168887868 47.898780373966 141.363485897289 135.682663861443 0 319.819892434513 5035.59852631578 3818.83000000001 4383.44906666668 3677.70000000001 3765.48888888888 4037.28722222222 5590.9 4147.89243750001 0 78.8519914415148 0 127.396340762868 0 143.220323350694 19014.584 32727.9394761905 9263.77054545452 16090.5442380953 8428.21999999998 21295.1037 132 3 56 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1029T374 21.6250245127363 0.00106131435934304 0.00216450216450216 0.00346511328042102 0.00565386624040257 1 1 1 1.67380684245323 Sc:Vv 0.216746962504694 0.0356719948612551 up 15372 M1029T374 1029.28847828697 1029.28467671529 1029.29157990821 373.542 372.139 380.695 13 13 16440 228.427284934304 0 0 0 210.838073730469 0 11653.52 14155.8336 17474.4443 21626.6271428572 20334.492 17245.7216666667 14493.801 19952.3076923077 0 0 218.062383478338 0 0 0 17204.4518181818 4785.32964070638 52106.4266666667 87338.1600000001 67965.576875 51562.6113333334 [1589][M]+ [M+NH4]+ 1011.26 3 5 103 FALSE FALSE 0 0 1 0 - - - - - - 2 ajugose;maltohexaose CPD-8066;MALTOHEXAOSE 3 Maltohexaose;Cellohexaose;alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose C01936;C06217;C08238
M1029T529 29.5259043142476 0.000345052173612198 0.00216450216450216 0.00147037999462074 0.00565386624040257 1 1 1 2.01570582504861 Sc:Vv 0.330759681234419 0.143955059143567 up 15371 M1029T529 1029.2869669695 1029.28404369694 1029.29605016702 528.5135 516.207 529.816 16 13 25621 0 148.826568603516 298.63212890625 0 142.315115792411 371.248681640625 1522.8806 3060.63074999997 3482.68292307695 3066.22153846153 5117.90838888889 2953.33033333334 2798.17914428711 4083.52853846153 0 0 140.147199358259 0 0 163.334594726562 74446.8652631576 16003.5233000001 17012.0376 33385.5809999999 23072.2030000001 37624.74968 [M+K]+ 990.324 163 5 96 TRUE FALSE 0 0 1 0 - - - - - - 2 ajugose;maltohexaose CPD-8066;MALTOHEXAOSE 3 Maltohexaose;Cellohexaose;alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose C01936;C06217;C08238
M102T201 0.0305787490687788 3.29376375336e-05 0.00216450216450216 0.000278195261840902 0.00565386624040257 1 1 1 1.94068644097498 Sc:Vv 0.206431849036089 0.0982938286727196 down 210 M102T201 102.036027287705 102.035396188745 102.037401784923 201 193.994 204.337 17 17 5544 12204.0412692308 5382.13180952382 2395.18331557054 9740.86166666667 23165.4017368422 6352.664 5794.15857142857 4941.45762500001 5466.58749999999 4801.78666666668 3528.75790000001 3818.77833333333 3279.28 3579.28208669027 3748.59375 0 2664.51342857143 3885.25 3981.8112 2204.50125 173.949868338449 153.081512451172 394.840984637921 385.201238458807 0 69.9872381036932 [M+NH4]+ 84.0021 99 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M102T34 0.349047064533632 3.55898949719812e-06 0.00216450216450216 6.5176074016446e-05 0.00565386624040257 1 1 1 1.01972003894842 Sc:Vv 0.19339561657079 0.03187824749451 down 217 M102T34 102.090570930256 102.089608848965 102.091454855467 34.0435 23.575 38.446 26 25 7182 9623.90466666667 8948.12529411765 14869.998 9226.31047826087 10278.7218461538 10002.79625 8937.17555555555 7691.07733333333 8049.807 11495.3974782609 9008.538 6237.1104 7658.539 6849.89529411764 9853.5154375 11162.5094705882 10347.0206153846 9259.11799999999 10534.2382352941 9278.13461538461 9005.44358208955 5034.93309090909 4289.2528 6049.63175654411 5088.7362 4639.572 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 (E)-2-methylbutanal oxime;(Z)-2-methylbutanal oxime;pent-1-en-3-one;(E)-2-pentenal;3-methyl-2-butenal CPD-10273;CPD-10274;CPD-13218;CPD-13228;PRENAL 10 Pentanamide;2-Methylpropanal;4-Methylaminobutanal;5-Aminopentanal;3-Methylbutyraldehyde;(E)-2-Methylbutanal;(Z)-2-Methylbutanal;Cyclopentanone;3-Methyl-2-butenal;(3R)-3,4-Epoxy-3-methylbut-1-ene C01842;C03982;C10974;C12455;C17255;C19491;C20312;C00557;C07330;C21373
M102T360 0.0939032111558901 1.29151716738012e-06 0.00216450216450216 3.30302576708993e-05 0.00565386624040257 1 1 1 1.58996673123638 Sc:Vv 0.0483153289174844 0.032448693997616 down 214 M102T360 102.054168022517 102.053485599871 102.054573716184 360.409 357.54 362.044 21 21 31886 100484.975142857 57186.4989473683 68830.9578947366 135930.7785 120181.534631579 160964.142857143 71375.1484444445 64831.2112000001 69770.0567368422 68886.2711111113 68376.8171428572 62203.0004999999 66856.5228571429 69294.8000000001 53753.9029411765 61756.1700000002 67241.28 60503.5447368421 97172.4935294116 80931.0913888889 19153.2264675564 16654.2863922119 10412.1954345703 6034.62365722656 15812.0198974609 15196.4615384616 [M+H-H20]+ 119.059 51 16 27 TRUE FALSE 3 score{1}adduct{(M+H)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.91}adduct{(M+H-H2O)+}name{L-Threonine}labid{S0045};score{0.9016}adduct{(M+H-H2O)+}name{L-homoserine}labid{S0107} 3 score{0.9962}adduct{(M+H)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.9095}adduct{(M+H-H2O)+}name{L-Threonine}labid{S0045};score{0.9006}adduct{(M+H-H2O)+}name{L-homoserine}labid{S0107} 1 3 Cyclopropanecarboxylic acid, 1-amino-;L-Threonine;L-homoserine HMDB36458;HMDB00167;HMDB00719 Organic acids and derivatives;Lipids and lipid-like molecules;Organic acids and derivatives C01234;C00188;C00263 22059-21-8;72-19-5;672-15-1 535;6288;12647 0 - - 8 L-Threonine;L-Homoserine;D-Threonine;2-Methylserine;4-Amino-3-hydroxybutanoate;L-Allothreonine;(-)-erythro-(2R,3R)-Dihydroxybutylamide;D-Allothreonine C00188;C00263;C00820;C02115;C03678;C05519;C11108;C12317
M102T382 0.271891892375408 0.00380670003354968 0.00432900432900433 0.00945003637973892 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.08170949013928 Sc:Vv 0.0991526960495602 0.093583108394055 down 216 M102T382 102.054101578126 102.053556680999 102.054481157773 381.741 379.368 384.78 17 17 10594 30157.662789917 21938.6533953488 16864.3319313743 54312.23525 41057.7284347827 35493.423 27579.7746666667 26343.6625555556 33367.5822857142 31634.0595238095 29780.8508571429 32434.0324 28408.4965384347 31906.9694736842 34926.9479166667 43136.1209583334 40045.1813999999 34373.4285714287 60926.4968421052 31629.9043026879 20269.0546875 27637.1053636364 3088.50682983398 9104.64098011364 5161.56922694615 12099.4579162598 23 17 69 FALSE TRUE 3 score{1}adduct{(M+H)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.8875}adduct{(M+H-H2O)+}name{L-homoserine}labid{S0107};score{0.879}adduct{(M+H-H2O)+}name{L-Threonine}labid{S0045} 3 score{0.9594}adduct{(M+H)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.8855}adduct{(M+H-H2O)+}name{L-homoserine}labid{S0107};score{0.8772}adduct{(M+H-H2O)+}name{L-Threonine}labid{S0045} 1 3 Cyclopropanecarboxylic acid, 1-amino-;L-homoserine;L-Threonine HMDB36458;HMDB00719;HMDB00167 Organic acids and derivatives;Organic acids and derivatives;Lipids and lipid-like molecules C01234;C00263;C00188 22059-21-8;672-15-1;72-19-5 535;12647;6288 2 (2Z)-2-aminobut-2-enoate;2-iminobutanoate CPD-15056;CPD-16013 13 1-Aminocyclopropane-1-carboxylate;Homoserine;Diacetylmonoxime;L-Azetidine;3-Oxobutanamide;2-Aminobut-2-enoate;N-Methylolacrylamide;L-Homoserine;2-Iminobutanoate;4-Hydroxy-2-butynal;3-Butynoate;2(5H)-Furanone;2(3H)-Furanone C01234;C02926;C07509;C08267;C11106;C17234;C19456;C19777;C20905;C02648;C06144;C17601;C17602
M1036T300 0.0855428392797614 0.016279598686223 0.025974025974026 0.0311877532595606 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.00993164687434 Sc:Vv 0.26339234947126 5.66202082686154e-08 down 15375 M1036T300 1035.55361144912 1035.5485666675 1035.55688007684 300.137 296.68 304.081 14 14 14183 5101.24999999999 283.300409952799 3981.04142857142 223.127402169364 1081.67101346529 0 3201.15857142857 3736.19033333332 2955.79107692307 5478.72364285716 6004.17299999999 3761.8576923077 4911.51540047782 3988.63860000002 6121.73062499998 54754.0635882354 223.220842633929 1508 2342.74989473684 2855.40444444446 262.357065054087 165.522639347957 368.907871791295 233.103431114784 433.594625619742 135.690739222935 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M103T191 4.48106321468559 0.0029480404388981 0.00865800865800866 0.00770868741432888 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.12779132253871 Sc:Vv 0.29531993501733 0.0429909222810984 up 220 M103T191 103.053543970347 103.052637740952 103.054454733727 191.0625 174.659 193.659 14 14 3128 966.805008570353 1996.57642324347 3504.4849319458 642.170666666667 811.044170379639 1799.99071502686 2954.67428571429 3240.663 3007.23655555556 3371.73529411765 4179.74633898305 1850.63225 1729.02666666667 3880.42110526316 777.883538987901 302.4140625 903.65113152398 908.855639289407 696.79535233347 1304.00954123104 8239.54084210526 12302.4878888889 6636.92707317073 2008.56701390883 5985.19764705883 7332.11999999999 201 10 189 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M103T271 0.270012612410817 0.0028992580456517 0.0151515151515152 0.00760351926003279 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.20693920250158 Sc:Vv 0.19359616403795 0.192577410371467 down 223 M103T271 103.053313106371 103.052836855214 103.060803855394 271.3575 259.745 273.86 26 23 12645 21213.7551052631 19747.5516875 16598.9914285714 37508.3967999999 31186.0301052632 42915.0863157894 18026.6848421052 18788.7427000001 21241.6710000001 22597.08 26768.1785714286 14566.1735294118 19071.7370526316 23279.9504499999 17953.0930526316 13809.3157142857 13546.0183157894 24441.7896666667 33193.5246363636 22621.82 4822.87571957237 5907.96444147283 32116.3874074074 3712.21268503289 6220.10871428572 6641.63823529412 32 12 345 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M104T210 3.44358316092158 0.00360904525633898 0.00216450216450216 0.0090568932932289 0.00565386624040257 1 1 1 1.11948743647972 Sc:Vv 0.303166805824469 0.0944351183432032 up 247 M104T210 104.106288164152 104.105872828071 104.106730901133 210.038 201.402 228.122 23 20 23092 100108.14815712 54507.3646850586 21668.7144761905 84310.3191304346 40342.1047058824 101293.826471769 86872.45 145152.570642857 135156.056254069 153774.048171997 215324.504422222 130732.731428571 100742.453333333 185626.1 121354.015129032 51233.3596923077 112526.231034483 108758.801111111 124105.214285714 96419.2878260869 121999.578827957 154176.378518519 163748.548235294 304045.857666667 263040.591444445 369251.743636363 152 18 2244 TRUE TRUE 0 0 1 0 - - - - - - 5 1-pentan-3-one;3-methylbutanal;(E)-2-pentenol;3-methyl-2-butanone;isoprenyl alcohol CPD-13220;CPD-7031;CPD-13229;CPD0-1307;CPD-13614 6 Prenol;Pentan-2-one;Cyclopentanol;2-Methylbutanal;3-Methylbutanal;Isoprenyl C01390;C01949;C02020;C02223;C07329;C21402
M104T298 36.1895409384713 0.0135740330400089 0.0649350649350649 0.0268218330170395 0.0986486055616434 0.833333333333333 0.5 1 1.56372230347122 Sc:Vv 0.236372101610889 0.0378232278867912 up 233 M104T298 104.052040810765 104.051617194763 104.052695175345 298.173 296.724 299.925 21 21 263500 34302.496 16134.675 29851.0078125001 24325.84 48442.1353749999 36617.7625 23337.76275 23784.6126 29568.2091428571 32305.3493333335 39009.75 22938.1614 19809.2622000001 28745.8543529412 19502.6655 14706.7887058823 16266.5147368421 21954.2589473685 47926.3414117646 27746.3914000001 1153291.86846924 1132911.35308838 8374.68315789473 1495555.92349679 1552410.70378418 1322124.0421814 53 6 2244 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M1054T523 3.50821600669024 0.00780762744397307 0.00432900432900433 0.016970655547937 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.11554919570167 Sc:Vv 0.255317333349196 0.197918178202396 up 15378 M1054T523 1054.34094343322 1054.33461859552 1054.34555069133 523.081 516.145 525.508 23 23 9495 3181.62099999998 9036.75520000001 3827.712 4192.89062499995 1739.43449999999 732.363146100725 5409.47531249999 3128.0523076923 5200.56775000003 4606.62538461539 5865.91949999996 6027.86063157894 4670.33978630515 7496.96239999998 1525.32886657715 2033.97800000002 4173.18783333336 2710.0277142857 1307.72499999998 6800.29923076921 24801.7691999998 25737.3060000002 14588.64 29372.2231578948 18866.8477894737 26523.3999999997 [1590][M]+ [M+Na]+ 1031.35 83 3 108 TRUE FALSE 0 0 1 0 - - - - - - 1 oleoyl-CoA OLEOYL-COA 2 Oleoyl-CoA;(2E)-Octadecenoyl-CoA C00510;C16218
M1055T523 6.58571515603613 0.00102695793391379 0.00216450216450216 0.00338205726303206 0.00565386624040257 1 1 1 1.42836424022003 Sc:Vv 0.331290349634988 0.085141811172953 up 15379 M1055T523 1055.34299463537 1055.33753735805 1055.35108498592 523.24 516.145 524.838 19 19 4419 1159.67166666665 4213.45959999997 1951.64869230768 2527.01100000003 1252.89845454547 352.976257324219 1205.35054545455 1652.78857142857 2186.90771993001 2593.39090909092 3742.95833333333 2336.17449999997 2278.70088078425 2281.68245454546 611.374053955078 670.95692952474 1538.85142857145 1306.17396129261 1129.31192307692 3299.07681818179 15361.5557368421 12100.2000000001 6866.93035000002 13768.6442105264 9901.08899999997 12521.25 [1590][M+1]+ 83 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1056T437 12.0969224835841 0.00297586822559826 0.00216450216450216 0.00777119514097643 0.00565386624040257 1 1 1 1.67290503842891 Sc:Vv 0.0855038027147065 0.0733715545995791 up 15380 M1056T437 1056.07374353024 1056.06951092961 1056.07957170838 437.15 430.465 439.685 13 13 11518 0 0 0 508.019313267299 129.970038277762 106.107421875 10976.3298333333 11803.7599879674 11699.389 11176.5793846154 9193.84333333334 10275.595 10813.7785714286 9141.57285714284 0 0 0 0 0 0 17420.6246153847 32291.9249999999 7342.5710769231 36326.6808666665 10618.5130769231 17445.7510714287 [1591][M]2+ 133 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1057T437_1 6.90849947647102 0.000577992340071384 0.00216450216450216 0.0021885526383959 0.00565386624040257 1 1 1 1.13227579669646 Sc:Vv 0.146180725131883 0.119151044452435 up 15381 M1057T437_1 1056.57729059645 1056.57319147716 1056.57928125628 437.423 430.465 439.076 14 14 12102 0 0 0 502.132646833147 0 0 13387.395 12238.3043636363 11883.5619999999 14321.5666666667 8964.20000000003 10696.7876923077 9942.83692307693 10711.0017333333 0 0 0 0 58.0983479817708 0 14957.5554545454 35021.4974117646 6465.15692307694 38187.9497999998 12305.1238461539 17294.9210000001 [1591][M+1]2+ 133 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1058T437 5.1155252608918 0.00156848634379681 0.00216450216450216 0.00468990181689192 0.00565386624040257 1 1 1 1.03203602842241 Sc:Vv 0.238669172752619 0.204704363062543 up 15383 M1058T437 1057.57824645398 1057.57230637314 1057.58128258259 437.182 430.465 439.685 14 14 3929 0 0 0 0 0 0 3196.26449999999 4693.93679999998 4261.19599999998 5650.75500000002 3409.97099999999 4259.00600000001 2865.88909090908 3165.75 0 0 0 0 0 158.811251553622 6142.55414285712 10505.906 2861.5688888889 13530.1401538462 2608.05700000001 6565.27391666668 [1591][M+2]+ 133 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M105T234 0.180473262299728 8.31973038662527e-05 0.00216450216450216 0.000517122030119402 0.00565386624040257 1 1 1 1.13899976037548 Sc:Vv 0.270104171243629 1.50181984031219e-08 down 252 M105T234 105.047054523113 105.040099586706 105.048002780681 234.1815 227.154 238.964 16 16 2017 649.815833333333 1479.673 1454.97975 923.582500000005 1330.96428571428 468.389064788818 2963.57566666667 1975.77069854736 2095.331875 1902.64425 1536.43830217634 1153.25 1671.50531005859 1574.055 4563.47 7400.76807692309 1429.20222222222 989.011111111108 2035.64376 1582.94333333333 268.908542209201 0 579.838 354.829467773438 174.465728759766 243.592300415039 [M+Na]+ 82.058 106 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M105T31 0.304818046164853 0.00657440032812445 0.00432900432900433 0.0147200961069814 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.03111052129786 Sc:Vv 0.297229584542012 0.147799643456615 down 250 M105T31 105.03236851414 105.031955272602 105.034147850354 31.35 29.638 33.759 13 13 2050 2438.18572082519 3740.0025 2082.24988888889 1899.04571428571 2924.39146153846 2920.33366666667 3261.97263636364 2348.56404252486 2614.32123076923 1703.0662 2593.13 1338.03367424011 1424.13683561845 1956.74880717351 3844.8 3716.98263473511 3080.47384615384 1965.31636363636 4318.067278862 3684.16161538462 1838.62921922857 2344.5489375 679.041445645419 420.038485440341 598.945025634766 345.352493286133 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M106T190 5.80403393561319 0.000279146488862484 0.00216450216450216 0.00124930539381661 0.00565386624040257 1 1 1 1.19178909394391 Sc:Vv 0.144065003785445 0.0419533548737109 up 263 M106T190 106.072428535416 106.064584451246 106.073720439321 190.485 175.31 199.562 21 20 7989 1946.51867441861 2200.23 3194.21594117646 3753.39428 1866.29565217391 2950.398 8068.42537500001 7437.10781249999 6356.01806250001 9071.72222222222 9410.16210526318 7542.84710526316 6649.81382978723 8466.43 1605.45909830729 1139.83623831613 1463.56795883179 1097.314453125 941.22384262085 1606.63047981262 21911.0733333333 28300.6964444445 9296.11878947367 5990.2385 14267.645 16832.892 113 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M106T27 0.114765738216284 7.90380927260494e-05 0.00216450216450216 0.000498601983164738 0.00565386624040257 1 1 1 1.41270862723762 Sc:Vv 0.320480105316805 0.0631531745015613 down 260 M106T27 105.976750204152 105.975453893443 105.977410371299 26.8615 25.704 29.329 16 16 1378 1406.06625 455.9 971.410909090909 814.745111111111 1156.42 339.565453529358 493.886 578.8272 571.482 483.159428571428 594.32 1023.58285714286 989.098333333333 656.091428571429 555.898571428571 2219.80440139771 483.461272716522 391.22 3050.67142219543 637.1115 89.3795532226563 146.690444946289 40.2985382080078 220.241162109375 103.091033935547 192.756127357483 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1070T523 7.55668238202882 1.18303327066796e-05 0.00216450216450216 0.000138508928192727 0.00565386624040257 1 1 1 1.34598887587865 Sc:Vv 0.268964704894042 0.122063584114119 up 15391 M1070T523 1070.31361916045 1070.30755971701 1070.32051731678 523.095 516.145 525.976 18 18 6930 1545.7955087515 3160.09600000002 1121.15423583984 1059.09046153846 1083.00342857143 1081.77462064303 1282.246 2550.28373333334 2226.32999999997 3061.55142857142 3116.11357142857 3114.59549999996 3148.83415384616 3445.25446153846 245.168701171875 691.874323918269 375.767211914062 0 0 2133.43742857143 14860.3349999999 16280.875 7596.5416470589 22416.4066000002 11051.0953913044 18010.566 [M+K]+ 1031.35 83 5 29 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M107T208 4.45713936258544 1.26866716563859e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 1.18769912688703 Sc:Vv 0.185360797164368 3.85983268152241e-09 up 268 M107T208 107.048365758429 107.047877102659 107.048886294344 208.443 205.207 219.941 17 17 6348 3774.53706938645 3424.20217391305 6005.86728844276 3008.64786093576 3091.83189819336 4798.8607228597 11543.2103 13024.8067857143 15542.3235925926 18364.8163235294 17380.0231428571 11930.4066666667 17033.4846779661 13435.242 2330.2785 4892.73528544108 4392.58473684211 4390.44754227348 2451.2304095459 7443.89658752441 31858.1045454546 27703.9184782609 22863.0314761905 36202.5636363636 22738.1298571429 28986.56372 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 benzaldehyde BENZALDEHYDE 2 Aromatic;Benzaldehyde C00193;C00261
M107T243 4.80086715465151 0.000174156184146876 0.00216450216450216 0.000888309872891462 0.00565386624040257 1 1 1 1.06759806819228 Sc:Vv 0.197976839155229 0.0760924090974007 up 267 M107T243 107.048298047004 107.047048432118 107.048669301022 243.4505 233.971 246.55 16 16 4176 2476.87 6070.39796088724 8808.91188465465 5574.63385862463 2793.11333333333 5032.27194509199 10726.5002758621 18020.2630952381 22331.11358 15789.2243478261 18586.0050392157 18103.4283935547 18899.3973913043 16242.1977096774 3813.29647922516 3065.86831665039 344.9508 3821.82746939824 3206.88131357829 5375.78112030029 39448.6713220339 21217.4791111111 39253.5114583334 28674.705375 32343.6603870968 31516.4078947368 [M+H-2H2O]+ 142.063 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 homofuraneol;methoxyfuraneol (keto form);methoxyfuraneol (enol form) CPD-10201;CPD-10213;CPD-10214 1 4-Oxocyclohexanecarboxylate C03767
M107T44 6.6680991637256 2.41510179067094e-05 0.00216450216450216 0.000219770524403392 0.00565386624040257 1 1 1 1.35515745218405 Sc:Vv 0.334944632676258 0.239278696551701 up 270 M107T44 107.048280228296 107.047595777214 107.059646831777 43.842 41.495 51.229 19 19 7124 3121.52049636841 3834.27507692308 2579.99674440467 2857.05828193996 3599.61764491688 2777.23570728302 13057.88 15593.8703333333 24229.7055 10868.5160588235 15177.5129032258 10574.102 13216.4038095238 22149.4841186441 3535.52181818182 13046.323515892 2648.28421052632 9083.508375 1711.49838654891 6242.88214285714 46596.6521428572 55134.5193333333 34095.2826666667 25268.679 22160.784 39441.246375 [M+H]+ 106.046 79 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1081T370 11.1541769139513 0.00104505206154434 0.00216450216450216 0.00342662194289803 0.00565386624040257 1 1 1 1.47061508760123 Sc:Vv 0.135681491551937 0.0715676765514882 up 15393 M1081T370 1081.35045612088 1081.34000656285 1081.35148610791 369.819 367.377 372.774 13 13 5810 457.665051269531 280.11339750744 0 0 214.615068708147 194.036753778872 6777.86199999999 7386.83857692309 6022.68960000001 7801.26315789474 6651.29399999997 6072.62117647057 6855.3816192627 8604.86590909091 0 115.024829864502 254.596371737393 0 0 432.545251464844 8701.68243137254 5077.804375 27814.158 6759.41066666667 33464.34 17776.71 3 2 36 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1085T398 5.89715825283434 0.0114282507772578 0.0151515151515152 0.0232621094854952 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.41696709163947 Sc:Vv 0.230527734577339 0.153254984288459 up 15394 M1085T398 1085.37943014107 1085.37610243777 1085.38870135785 397.5925 394.859 399.101 14 14 5294 226.598510742188 0 0 217.258401489258 440.483615272924 0 5699.2996875 4796.64399999999 7792.8080952381 5097.58700000003 6478.81547368421 5793.91521428572 6223.03364516129 8766.09749999999 0 0 0 0 0 0 9755.85222222224 18802.8577272727 41477.1954230769 5537.27668421052 23952.2952291667 23425.7523809523 [1592][M]2+ 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1086T397 7.24658620743695 0.00512438641661226 0.00216450216450216 0.0119961811733239 0.00565386624040257 1 1 1 1.29773276157776 Sc:Vv 0.269340658777855 0.198680687037153 up 15395 M1086T397 1085.88306241023 1085.87846863372 1085.88693012985 396.8925 393.439 398.461 14 14 4443 0 0 0 186.471557617188 0 175.767568414862 6998.98846153846 6841.44166666665 6589.57012000001 6916.30170000001 7482.54248484849 2361.48473333333 5172.48849999999 6254.68000000001 105.858964399858 158.492483956473 165.234541459517 0 0 0 10719.9338235294 19708.4159999999 29887.684 6970.21294736841 22279.2106551724 21877.443 [1592][M+1]2+ 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1087T397 7.71278893780935 0.00079650788912678 0.00216450216450216 0.00278540846295763 0.00565386624040257 1 1 1 1.33751294852587 Sc:Vv 0.23856581648205 0.0890695884796247 up 15396 M1087T397 1086.8807072935 1086.87673709096 1086.88875758961 397.101 393.439 400.03 13 13 2947 0 0 0 214.717367553711 0 0 4451.60842105264 3278.99298095703 2523.89818181819 2119.39576470588 3481.74493333333 4518.95400000001 3895.00666666668 3497.29599999998 210.508562360491 0 0 0 0 0 6493.36470588234 9319.70705882355 22000.5599661017 4302.48749999999 13088.0859827586 13174.1142857143 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M108T41 0.218339570509468 0.00397839834858147 0.00432900432900433 0.00980587618118917 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.05989709618352 Sc:Vv 0.229254754521204 0.194173507144077 down 273 M108T41 107.980254951389 107.97900357085 107.981143794444 40.775 37.308 50.64 20 18 9998 11922.31 11504.5568695652 14552.6181818182 9774.35977777778 5048.64360000001 3857.13604053698 18531.1885 15733.7982142857 25461.6201666667 14871.8 14924.6353846154 15539.7850909091 14469.64375 13565.64 4223.284 9845.74705882353 757.56 1582.81538461538 26822.00092 5306.21549515497 472.579281398228 2321.827942276 5144.73206896552 880.098583422209 2428.77033916273 2287.62902450562 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M109T140 0.100040704266041 1.15433387192131e-05 0.00216450216450216 0.000136663722409748 0.00565386624040257 1 1 1 1.56372314667075 Sc:Vv 0.286497073792284 0.237156280240494 down 282 M109T140 109.027576752835 109.026943092325 109.028054774874 139.7105 113.541 153.515 24 20 9610 55128.8925 107909.206954546 118737.721864865 148024.6575 114072.715909091 171155.782 40701.5683333333 37855.6159999999 66260.1203064516 61954.7757692308 69605.5002985075 54260.3201538461 89190.6161832061 53477.7438297872 35373.0069767442 17182.4705783133 25789.5696666667 92503.5452586206 15613.8565384615 56604.623 18122.3657897949 19160.7802185059 17301.7833113237 21847.6119193311 16379.4587063599 12982.9911631709 13 5 41 TRUE FALSE 2 score{0.8787}adduct{(M+H)+}name{Quinone}labid{S0316};score{0.8027}adduct{(M+H-H2O)+}name{1,2,3-Benzenetriol}labid{n00212} 1 score{0.8277}adduct{(M+H)+}name{Quinone}labid{S0316} 1 2 Quinone;1,2,3-Benzenetriol HMDB03364;HMDB13674 Organooxygen compounds;Benzenoids C00472;C01108 106-51-4;87-66-1 4650;1057 1 1,2-benzoquinone CPD-385 2 p-Benzoquinone;o-Benzoquinone C00472;C02351
M109T464 0.31472173597112 0.000591847753208479 0.00216450216450216 0.00222738605456853 0.00565386624040257 1 1 1 1.025801905624 Sc:Vv 0.380786611536875 1.80422684675748e-08 down 280 M109T464 109.027417166714 109.027053481089 109.028177133729 464.1535 450.59 466.705 20 20 6151 29656.7314285715 23458.162 35231.8266666667 25080.2369 32952.434175 20729.8377272727 26508.944 14891.9134736842 11919.8663888889 13825.2215298739 12582.8454640706 9122.96937499998 8801.32605882353 12730.1751855469 16473.0666666666 22579.42965625 24202.787586207 14524.0741818182 9728.14476190478 20517.8895714286 15288 12065.377875 6035.98744617809 21558.4764473684 7962.5005271218 9990.03885551121 127 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1,2-benzoquinone CPD-385 2 p-Benzoquinone;o-Benzoquinone C00472;C02351
M109T48 0.141186750719693 0.00248279096019113 0.00865800865800866 0.00675698456457573 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.04941571352995 Sc:Vv 0.2064686773606 0.190109930560947 down 276 M109T48 108.987983625407 108.987393187 108.988635438728 48.447 38.504 88.478 33 22 33687 79105.1599714286 15001.5463 154324.804375 57820.4610344828 58275.0257234042 15857.727 78661.956 109386.412032258 138139.086702703 86640.8747368421 127815.614918919 138214.317083333 104628.493238095 110465.450027027 306710.235 153014.26 21339.23316 18248.3843181818 284148.811325581 28690.0075 9959.12313759327 7223.16501815231 25728.0955714286 7237.06915635329 8312.33899702345 8772.328275 [M+H-H20]+ 125.99 89 5 67 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M110T244 0.108326215095422 0.000549753659314854 0.00216450216450216 0.00209920551236269 0.00565386624040257 1 1 1 1.32396110987927 Sc:Vv 0.156723786046701 0.161557392841084 down 292 M110T244 110.070409569444 110.067846824553 110.071422972388 243.5685 241.461 259.069 36 25 15481 51766.917 8198.58600000001 68078.3698636364 19553.0972727272 17739.7252857143 16229.268 28301.78875 30519.6308 27744.6082105263 25778.68 27993.5957894737 26781.1000416667 37135.158974359 20831.811 71079.1700000001 59960.292 57963.8046842105 10804.7120555556 49685.2534736841 21592.1136363636 1377.00257142858 7667.65231662326 1132.43757142857 4029.11892 6462.39466666666 3334.17985714285 62 1 31 TRUE FALSE 1 score{0.9983}adduct{(M+CH3CN+H)+}name{Imidazole}labid{S0037} 0 1 1 Imidazole HMDB01525 Organoheterocyclic compounds C01589 288-32-4 795 0 - - 1 Brunfelsamidine C10133
M110T327 0.195437396502056 0.000117266253340457 0.00216450216450216 0.000661246686102518 0.00565386624040257 1 1 1 1.3728453436641 Sc:Vv 0.13969632205605 1.71162132091739e-08 down 287 M110T327 109.915764037028 109.914836052904 109.916608865098 327.0795 320.462 338.588 26 25 5751 20454.0840000001 13736.8342857143 19451.0647058823 15008.5245714286 13527.7015384615 12674.0694736842 11630.109 8250.09930769231 8754.65464285717 9307.32999999999 8892.98399999999 6820.58236363638 8570.23926315791 8867.74633333334 8881.28000000005 10004.1507692307 5339.52178571431 7701.29999999999 7977.8553076923 11913.3438461538 8535.51138461539 3978.20074999999 2426.54249999999 2643.91002146403 6377.69066666668 5404.68766666667 47 2 10 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M110T417 0.0678305297816967 0.000385060290559306 0.00216450216450216 0.00159744313200626 0.00565386624040257 1 1 1 1.67870514671511 Sc:Vv 0.241668254712276 0.214760052951694 down 293 M110T417 110.070536886351 110.069516889722 110.070820623863 417.1 410.153 427.105 29 26 68393 561343.321851852 244639.94 359687.24355 710273.503875001 498400.66275 435838.169 209586.599470588 453649.453529412 424472.316122449 418289.239148936 320698.24 387382.84625 313333.81684 267926.588181818 309732.780414634 238262.4528 505066.306909091 287746.725155556 458994.322888889 453970.797612245 42758.4276538462 69198.3952631579 35001.9315 4015.27119999998 24058.5247826087 37664.0962647059 [16][M]+ [M+NH4]+ 92.0364 14 17 57 TRUE FALSE 1 score{0.9983}adduct{(M+CH3CN+H)+}name{Imidazole}labid{S0037} 0 1 1 Imidazole HMDB01525 Organoheterocyclic compounds C01589 288-32-4 795 0 - - 1 Brunfelsamidine C10133
M110T83 0.0442251020737101 5.82318185638598e-05 0.00216450216450216 0.000404150821047993 0.00565386624040257 1 1 1 1.8730684448156 Sc:Vv 0.250934180151986 1.69589142310102e-08 down 295 M110T83 110.070517136448 110.069997945961 110.070966770145 82.828 72.748 95.351 19 19 15522 140646.093948718 77691.9900441176 143534.474625 89271.4818947369 96277.3395428572 141770.31675 56404.227 50423.6772765958 51016.7353846154 64234.4381964286 59684.2655610305 27449.2796666666 59241.405890625 72695.4384303798 26193.246922331 11262.1061180378 114125.269043478 79694.3330555556 41015.252244898 34243.5182727273 21794.8983641561 15789.5064166667 1971.94375 10439.2902263773 18051.5059304073 13832.1938593547 [M+H]+ 109.069 109 10 175 TRUE FALSE 1 score{0.9983}adduct{(M+CH3CN+H)+}name{Imidazole}labid{S0037} 0 1 1 Imidazole HMDB01525 Organoheterocyclic compounds C01589 288-32-4 795 0 - - 0 - -
M111T235 0.1399895751798 2.92086911913886e-06 0.00216450216450216 5.69496819796278e-05 0.00565386624040257 1 1 1 1.41522677476075 Sc:Vv 0.212087631939985 0.1531293218027 down 306 M111T235 111.054311407148 111.042912548684 111.054863947057 234.886 227.154 242.462 26 24 7137 59319.0128125 22941.7255833333 40979.0387179487 62477.1807857143 41659.8 68160.295125 27655.7249411765 19952.6496 29971.8578863636 27562.0958108108 23921.7062608696 29968.0935833333 25180.6356521739 38445.5218095238 33330.4782105263 36646.5545789474 3190.86 19394.18 25444.24 21582.6957894737 21672.0596 9862.97600000001 5919.332125 9439.52347826087 9839.50697994232 9225.20179748535 [M+H-2H2O]+ 146.076 106 6 182 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M111T278 0.0591261884670468 1.81746428181764e-05 0.00216450216450216 0.000183415687221717 0.00565386624040257 1 1 1 1.85269686724232 Sc:Vv 0.851656379391112 0.067349543399554 down 299 M111T278 110.974607083812 110.973657292457 110.974944988297 277.985 276.014 279.957 22 22 23234 142546.277217391 52428.3241739131 68964.172909091 63606.4371818183 99013.0661363638 95324.6645909091 125007.261296297 59248.1886999999 25874.589 28583.6413043478 18330.4059166667 35127.8726956523 41210.2152000001 5164.12764705884 63986.0406857144 32809.2841666667 52095.3346956521 74913.6741666666 52300.3429090908 97550.9245199999 23055.5578282674 4991.40160000003 3248.87091177481 5819.84505882353 2745.84251234266 3340.14747802734 [M+K]+ 72.0087 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M111T310 0.202589038398946 1.84706855375738e-06 0.00216450216450216 4.21669611388845e-05 0.00565386624040257 1 1 1 1.34319015141948 Sc:Vv 0.644275414584243 0.254646505611349 down 301 M111T310 110.974377559108 110.973767816358 110.974813523774 310.077 307.574 318.939 15 14 6151 34682.5231578948 27611.059047619 30212.0603225807 41757.3 42705.0765 43471.2391578948 64242.4725135135 67299.288 22049.973 12884.7651428571 21047.9754971591 41903.6203751103 43520.2898615057 6131.61526095483 40039.726609753 46584.2865384616 43374.1009590395 40908.8678787878 21425.3235624999 37730.5552978516 14951.05 11178.293683452 6442.77388246598 9744.89536946614 3634.2865858078 5322.36643981934 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M111T327 0.117596252369095 0.000381691446605959 0.00216450216450216 0.00158682685210264 0.00565386624040257 1 1 1 1.4902030283055 Sc:Vv 0.354896725973769 0.241023382788487 down 298 M111T327 110.923267889619 110.922478843083 110.924419745177 327.166 325.682 328.855 14 14 1394 3018.68500000001 2897.50836363636 625.999686104911 2713.172 1803.84428571428 1326.18019999998 1771.30933333334 969.969333333332 1295.17289999999 1521.83633333333 658.324600219727 687.826244354248 1133.57799999999 1701.90529959542 1415.04366666667 1331.53601074219 458.129455566406 1303.68 1479.36375 1731.80571428572 1092.83432006836 143.401489257812 0 307.819545200893 0 254.617500305176 [M+H]+ 109.916 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M111T348 30.114314452435 0.000741374941506751 0.00216450216450216 0.00263891770732512 0.00565386624040257 1 1 1 1.5552550918805 Sc:Vv 0.0926994532288626 0.0921756038502319 up 305 M111T348 111.043427964889 111.042528014395 111.044675397865 348.272 344.542 351.766 15 15 10252 1024.57191467285 874.481036017923 1077.39894104004 1514.67425537109 570.260099523208 265.363999999999 24736.6074999999 28606.329 22430.9538947368 28582.8880000001 22308.3744375001 25348.7710666666 27161.3969999999 24597.9221250001 870.006305270725 538.845203399658 541.683690388997 430.320000000001 730.531438490924 1743.76408835018 39269.2533333334 25192.9286666666 54439.6547368419 2095.10006713867 55882.0800000001 36649.4682777779 [M+3Na-2H]+ 44.0875 [M+H-2H2O]+ 146.057 72 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 2-dehydropantoate;(S)-2-aceto-2-hydroxybutanoate;adipate 2-DEHYDROPANTOATE;2-ACETO-2-HYDROXY-BUTYRATE;ADIPATE 10 2-Aceto-2-hydroxybutanoate;Mevaldate;2-Dehydropantoate;(R)-4-Dehydropantoate;3-Hydroxy-3-methyl-2-oxopentanoic;(S)-2-Aceto-2-hydroxybutanoate;Adipate;4-Hydroxy-2-oxohexanoic;(R)-3-Hydroxy-3-methyl-2-oxopentanoate;3-Hydroxy-5-oxohexanoate C00659;C00772;C00966;C01053;C04237;C06006;C06104;C06762;C14463;C16272
M111T417_2 0.20081753782449 4.71851155307353e-06 0.00216450216450216 7.75881682929867e-05 0.00565386624040257 1 1 1 1.29966430805651 Sc:Vv 0.260797947862162 0.139391704821335 down 310 M111T417_2 111.073657202821 111.073080206005 111.074825095745 416.873 410.773 418.522 20 20 4784 42061.3718181818 21418.11 22512.0208333333 45578.5633333334 32250.2169230769 42984.8221666667 27259.4118 28712.5612631579 26753.8244761905 23892.3595 26869.6766190477 24030.7545853659 24309.8737419354 8584.98230769231 16195.5349111111 12458.875 20244.1917647058 13672.9845 27390.246576923 24166.9056 6378.06899919181 4609.09761265346 5800.75439453125 3423.85750664605 5647.43092447917 4218.69772023168 [16][M+1]+ 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M111T84 0.0630614016619119 0.000373732556052733 0.00216450216450216 0.00155975508525197 0.00565386624040257 1 1 1 1.74945676526187 Sc:Vv 0.122182689368538 0.0537783046219561 down 309 M111T84 111.054755086856 111.054344811806 111.054950060992 84.278 75.709 106.033 27 26 207366 1825943.10410417 1248813.05433962 2386368.46426829 1751623.93966102 1486395.2 3447989.93113043 1057541.08918667 978596.407616667 960175.503940298 957825.123016949 939268.640417911 660616.768421052 859084.923548387 937208.922771429 439045.5735 108846.402666667 2079040.12971429 1154884.69 837122.7782 816414.58323077 338229.858833333 327902.858366197 19571.9785625 138242.481509434 158411.208 145359.297802817 [17][M]+ [M+3Na-2H]+ 44.0987 109 23 1183 TRUE FALSE 0 0 1 0 - - - - - - 1 imidazole acetaldehyde IMIDAZOLE_ACETALDEHYDE 2 N-Acetylimidazole;Imidazole-4-acetaldehyde C02560;C05130
M1127T455 8.19419099405548 0.0102002542060625 0.00216450216450216 0.0211357752380466 0.00565386624040257 1 1 1 1.3831077034839 Sc:Vv 0.200739344622069 0.116510604408083 up 15405 M1127T455 1127.4362639491 1127.42989960162 1127.43990159612 454.504 448.956 457.759 13 13 9188 0 77.7532877604167 0 0 0 0 2578.37257142856 2283.25709090909 3885.14566666667 3334.528 4010.20941176469 3369.28706666667 2908.04533195496 3511.904 0 0 0 0 0 0 6114.26833333335 8804.10352941175 43338.7904761906 10074.7575 16405.6916 35902.0875 [1594][M+1]2+ 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M112T265 0.269541972105754 0.0179183596435431 0.0151515151515152 0.0338964045581877 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.17083685168208 Sc:Vv 0.297576663518875 0.248863265345821 down 323 M112T265 112.086031690447 112.085426497339 112.086717678985 265.383 264.477 272.667 13 13 59391 182298.092647059 57798.3730968129 149103.594 98055.6540045487 69438.1963125001 63321.8400000001 37906.5817142858 26105.1106 36343.18548 28351.0516387939 28467.3876953125 32883.7709655173 21481.3921111111 51693.8327258882 46719.1263 40709.1285167021 151126.136736842 127439.719875 20232.7766900314 76124.2500000002 109617.004623413 4233.425625 19748.9433868408 66190.6833267212 42557.1632642244 7024.51399031929 [M+H-H20]+ 129.092 44 1 8 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M112T295 0.0193973947267893 3.77946001287272e-06 0.00216450216450216 6.75492946316178e-05 0.00565386624040257 1 1 1 2.00134809928464 Sc:Vv 0.821761467700847 0.292727067198087 down 320 M112T295 112.08615416963 112.08577431746 112.086543729583 294.698 293.13 297.865 17 17 17867 107156.702608696 110985.241833496 66961.28 130065.28 87652.033043478 104844.873428571 49917.9282399999 72565.625 57466.9862013597 153439.565090909 68934.8443461539 39098.5936363636 60776.454576923 263622.79839726 74295.9187499998 65214.6621131897 161160.611464285 90463.3919999999 104644.953893617 145511.03165 7805.29526226337 6206.34417480469 2265.76756521372 3966.16458129883 5108.39377622251 2920.19505818685 86 6 15 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Histamine;4-Aminopyridine C00388;C13728
M112T327 0.0843965507843324 0.000295513548865397 0.00216450216450216 0.00130860745537117 0.00565386624040257 1 1 1 1.70304169454203 Sc:Vv 0.2843605857982 6.92140994850812e-07 down 314 M112T327 111.913450648197 111.912665867502 111.914405558927 326.996 325.464 331.386 16 16 1184 3116.40999999999 2120.10787200928 2712.9466 2675.6181818182 2876.19264705882 1704.22 1916.98114285714 1931.76976923077 1209.98999999998 1407.39051818848 1190.37872314453 672.110216413226 1291.86259999999 1279.54421561105 2030.68800000001 2332.126875 614.394 1152.07666666667 1650.51111111112 2319.36 1085.697 988.007999999995 0 152.12948172433 251.016036987305 195.754772186279 [M+Na]+ 88.921 [M+H]+ 110.903 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M112T352 0.0771342701316179 0.00107177909959611 0.00216450216450216 0.00349152310167677 0.00565386624040257 1 1 1 1.50714720284263 Sc:Vv 0.268763218371051 0.257324249703871 down 322 M112T352 112.086046715792 112.085687166143 112.086475425361 352.028 348.909 371.21 20 15 13670 86809.8351225982 63990.0770091521 41971.1711326805 53151.3015 42765.7400000001 116265.89938437 171207.511451613 159042.379921875 141377.424809524 109309.344444445 91248.5513600002 84590.5208148148 158578.857 90236.0280000001 96774.1763424657 29393.9 99366.7447142858 84585.2479009861 76376.5998545455 141460.116253521 10682.807212428 6139.84780883789 6508.2357498972 437.845286560059 6440.87110338713 5507.66161788137 49 8 21 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Histamine;4-Aminopyridine C00388;C13728
M112T387 0.0252678360786562 0.000225126784031525 0.00216450216450216 0.00107115159848589 0.00565386624040257 1 1 1 1.7516680142254 Sc:Vv 0.355857469673125 0.292332916452667 down 321 M112T387 112.086138092233 112.085673217051 112.086512991344 387.49 373.886 394.587 19 18 11854 299872.780173913 10920.9600000001 70677.7881481481 106498.196692308 85950.4998333335 105919.228 108115.781 99513.2976942796 100994.376 208108.443130435 92343.2756969699 90292.0235199999 93173.5584570312 147690.51623913 65716.2076923078 63628.8749999998 151394.197 68036.8280833334 64262.3995652173 82739.2899999998 8519.9688561481 3595.34514850119 2901.04363482931 2603.69868525752 4037.10025878906 2715.68603515625 73 12 64 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 2 Histamine;4-Aminopyridine C00388;C13728
M1137T521 0.182453019952349 0.0175676328438403 0.00216450216450216 0.0333725415002473 0.00565386624040257 1 1 1 1.50084298581192 Sc:Vv 0.24454026201164 0.08677537341619 down 15406 M1137T521 1137.4765218627 1137.47052402678 1137.48032767046 521.277 518.708 524.227 19 19 3076 6384.61909090905 7641.66690909089 3901.30333333335 7918.13006250004 3478.13292857147 4487.30840000004 4676.7804 5939.39966666662 8173.7319999999 5640.05973333333 6203.47636363642 6174.38000000004 5686.44659999999 3270.02039999995 2875.0757142857 2583.83839999998 5270.22836363644 2757.39950000005 1681.31538461539 8999.73507142869 85.9689331054688 0 0 83.82568359375 0 29.2734375 [1595][M]+ 214 1 78 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M113T399 0.0200057068920967 1.68351447709583e-06 0.00216450216450216 4.06106332160092e-05 0.00565386624040257 1 1 1 1.96793764772484 Sc:Vv 0.0640210978029405 0.0613824874711858 down 329 M113T399 113.070043451223 113.069497067228 113.070765443516 398.997 397.636 404.018 20 20 11619 21724.0217368422 15841.0462499999 10027.815 52762.9926315789 42892.6367368422 59442.7711111109 25810.9801052632 22739.9132352941 22349.8830476191 21070.248 24268.9277999999 22559.40765 25372.4353636363 22722.945882353 22975.41216 22494.0672 27460.0833333333 25178.9094117648 39814.2468888889 21958.776 487.564306640625 747.999755859375 415.147686004639 2224.56275699013 870.380401611328 680.792460722082 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-Hydroxypyridine C02502
M1146T314 0.0238013396767682 8.68339095861883e-05 0.00216450216450216 0.000533667681654373 0.00565386624040257 1 1 1 2.07751477224545 Sc:Vv 1.16353526570234 0.289922629003169 down 15409 M1146T314 1146.32457089969 1146.31733525024 1146.32676345067 313.62 311.433 315.235 13 13 17418 40755.5873333334 16292.0418749999 20493.0200000001 27308.7989999999 27571.3596666669 8177.47600000002 798.882499999994 679.54647064209 4114.53479999995 9101.54624999997 7998.7428571429 2999.86200000001 3588.88998413086 23849.5053333333 3189.22997174944 1123.59877232143 1101.37497384208 695.940220424107 41549.6754444446 10198.3308750001 238.734048025949 0 231.018781389509 240.339032854353 421.090458461216 224.9384765625 [1596][M]+ [M+Na]+ 1123.34 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1147T313 0.0715345754521389 0.00164673182802508 0.00216450216450216 0.00488041999044388 0.00565386624040257 1 1 1 1.8243413898227 Sc:Vv 0.812348046117916 0.12678534982283 down 15410 M1147T313 1147.32853815772 1147.324918774 1147.33801522217 313.229 311.433 315.235 13 13 15395 33454.7399999998 9818.42399999996 14445.323625 16363.6091666666 24205.0371428573 6879.18849999999 0 0 3043.58439999996 5370.53649999998 6498.22906494141 3402.60300000001 3390.85070800781 19170.372857143 2419.20250000001 207.013336181641 226.636727469308 461.686859130859 31365.0008888891 8255.87900000005 0 324.049667358398 207.018961588542 238.856231689453 0 203.8916015625 [1596][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M114T159 0.13658300800849 0.000233894123953119 0.00216450216450216 0.00110260353460979 0.00565386624040257 1 1 1 1.45648120299416 Sc:Vv 0.395997238103067 1.26824953049988e-08 down 349 M114T159 114.090633314517 114.089950162807 114.09156263317 158.8475 149.852 178.225 18 16 3434 16771.124 13243.0693181818 20282.075862069 12637.1307373047 12680.6271428571 15060.1317142857 12622.1141 12491.085740589 14336.7144331499 15196.9893537249 8531.31709090909 2869.532 10327.6088358561 6710.51981249999 7781.0994468689 10689.1594268799 7758.81679999999 9370.24043478261 4600.054 9996.8691739169 18932.3575652174 4750.40923076922 10831.4350344828 9102.47690288837 11813.4461495536 2443.45159999998 191 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 epsilon-Caprolactam;Cyclohex-2-enone;2,4-Hexadienal C06593;C02395;C19249
M115T223 10.0678854852669 2.10032271964779e-06 0.00216450216450216 4.51434994787917e-05 0.00565386624040257 1 1 1 1.48359803290964 Sc:Vv 0.126288142062412 0.122213555396921 up 358 M115T223 115.05325220002 115.052517693274 115.054148652987 222.6195 213.303 228.543 14 14 6151 1503.91521661932 1014.06538619995 3650.20245626698 1265.60734049479 1566.74929360782 1544.25501924403 10127.27625 11531.05078125 11881.8367142857 12325.4214285714 13224.7375 9228.87 11644.8179629629 12714.2289285714 1568.595703125 1557.436410692 1387.57621765137 2145.86005783081 686.376495361328 2108.86340332031 22317.0171428572 35759.4355000001 17067.59565 23471.8680952381 23204.06 22967.2447058824 [M+H-2H2O]+ 150.07 164 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M115T374 7.56942837306123 5.39273161600277e-05 0.00216450216450216 0.000385132500971787 0.00565386624040257 1 1 1 1.30569504266686 Sc:Vv 0.0953803149734044 5.5618259570926e-09 up 354 M115T374 115.038167489655 115.037608939202 115.038826225149 373.5975 372.307 376.424 14 14 5810 5031.78466796875 4281.23598965732 7314.03187779018 4064.71657017299 4672.57503995028 2741.93787151834 21180.8303076923 23867.10175 25351.73832 24015.2289999999 24607.6547619048 23217.2007692308 18999.0966 21591.7927272727 3833.99933657439 2065.72471618652 3700.86324542502 3430.39275568182 1723.04642740885 4446.06326710094 20767.464 15379.2375 40018.70268 49840.233125 55431.6813918919 32682.51 [M+H]+ 114.033 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M115T38 0.102473041500778 0.00224688215822678 0.00432900432900433 0.00625540931429607 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.36779486467863 Sc:Vv 0.0478441969428533 0.0333835018427856 down 352 M115T38 115.031639367037 115.031075566956 115.032688037023 37.59 35.708 50.997 23 22 234333 14724.2145454545 24851.2343333334 24249.9180740741 100367.68 47330.6624 19462.23 111218.222222222 117894.820923077 114523.25 104906.475714286 113755.411764706 108970.9775 106539.025 97696.1092307693 68232.4306875 418567.202307692 121302.897777778 21677.6138461539 524513.714285714 10940.0888888889 1039.72891822228 659.502988179525 17304.1612857143 703.882723490397 1330.60390299017 7163.77166666667 [21][M]+ 8 12 587 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Thiamazole C07190
M115T399 0.10788545379429 0.000873622981046735 0.00216450216450216 0.00299015586263944 0.00565386624040257 1 1 1 1.55446598808749 Sc:Vv 0.183985333546086 0.186293348613492 down 362 M115T399 115.085628125514 115.084988476663 115.086449836379 399.004 392.075 403.398 21 21 6835 15099.8673157895 8473.29952173911 10168.4916666666 29519.6788571428 25162.3118571428 37449.7723809523 13169.2928181818 15855.66885 11857.73095 16746.1287 14447.13972 12521.0932 9533.3479 16146.3645 13259.2479 14777.8725925926 18356.2336363636 13111.2505263158 30164.878952381 15114.1572 3409.54957849839 2236.88860724954 702.206502278646 9740.89999999999 673.151000976562 673.243382504112 [M+H]+ 114.08 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 N-Nitrosopiperidine;L-Prolinamide C19284;C19781
M1162T313 0.074392696791435 0.00471764455943485 0.00216450216450216 0.0112327682063361 0.00565386624040257 1 1 1 1.65270023921293 Sc:Vv 0.584034638176996 0.113694618228653 down 15417 M1162T313 1162.30266496994 1162.29764151049 1162.30919404366 312.962 311.114 315.235 16 16 53585 125398.019999999 41111.6883333332 46124.1363333332 41601.3587499998 85370.3138750001 24815.4666666666 3394.03114285717 5675.83342857142 19280.3310000001 20572.349 19458.6037500001 10474.3794999999 10577.5499999999 6011.60356358119 6725.86547851562 2235.31199999998 4634.36966666665 1862.32491629464 102380.817 33082.5022500003 245.417175292969 0 229.313044956752 0 0 0 [1599][M]+ [M+K]+ 1123.34 [M+Na]+ 1139.32 36 7 341 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M116T297 0.361420353094324 0.00814498101643445 0.00432900432900433 0.0175707416165541 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.00651284306932 Sc:Vv 0.298834257823856 0.259569843589886 down 378 M116T297 116.080959139843 116.080057536025 116.082510033218 296.688 294.803 301.105 21 21 3417 8050.77818181819 6416.66416666666 6372.60000000001 5914.99999999997 7135.02749999999 4119.39499999996 2796.95622222222 3554.56514285716 2279.41377777778 4783.918 5012.6076923077 3605.04166666667 4118.31840000001 5568.21076923074 7845.59333333335 4911.44000000001 3551.14016113281 3356.84666666666 1370.37428571428 8906.80500000003 10168.7458125 3732.5046153846 3733.21142578125 1136.72766723633 3226.41565496271 1978.79714133523 [M+H-2H2O]+ 151.09 53 2 406 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M116T302 0.351994405337708 2.55236701501138e-06 0.00216450216450216 5.2374084230567e-05 0.00565386624040257 1 1 1 1.01503382492967 Sc:Vv 0.0538264835013893 0.0484281941100597 down 370 M116T302 116.046209331736 116.046003233613 116.046535616534 302.0625 299.551 304.725 26 26 40083 182024.415 245763.511318182 205911.127041667 240508.209333333 212241.916347826 235461.128347826 225614.497909091 202499.596173913 202528.280681818 200166.881863636 202069.789090909 198426.537142857 214064.211739131 176102.258181818 201697.545 197526.424523809 220587.683652174 218470.624307693 239219.05332353 203584.644869566 124143.523578948 82023.5684210528 67484.1352941178 120188.137222222 98588.736631579 98223.6026842105 [23][M]+ [M+Na]+ 93.057 17 26 1 FALSE FALSE 0 0 1 0 - - - - - - 1 aniline ANILINE 2 Aniline;2-Methylpyridine C00292;C14447
M116T322 0.171500931969174 6.42687467325883e-05 0.00216450216450216 0.000432371003037785 0.00565386624040257 1 1 1 1.20423797732562 Sc:Vv 0.0846640865189737 0.0846450416482173 down 371 M116T322 116.070090534838 116.069270034786 116.070424247293 321.659 317.242 325.855 26 26 275371 508012.592352942 470836.616374998 209374.455652173 445890.057333333 529765.085294117 779865.899263158 553130.817736841 594505.892352941 660195.536842105 551644.066947368 647003.352631579 596414.952947368 539775.235578948 605992.676000001 633753.279789473 816171.033333331 752686.43666667 728501.642105265 1074174.16573684 824573.024526314 125917.621176471 143827.005263158 47898.2029999998 205013.777 66071.6992 86167.6394736843 [24][M]+ [M+CH3CN+H]+ 74.0371 25 20 406 TRUE FALSE 2 score{0.9952}adduct{(M+H)+}name{D-Proline}labid{S0043};score{0.9949}adduct{(M+H)+}name{L-Proline}labid{S0088} 2 score{0.9732}adduct{(M+H)+}name{D-Proline}labid{S0043};score{0.9728}adduct{(M+H)+}name{L-Proline}labid{S0088} 1 2 D-Proline;L-Proline HMDB03411;HMDB00162 Organic acids and derivatives;Organic acids and derivatives C00763;C00148 344-25-2;147-85-3 8988;145742 2 3-acetamidopropanal;tulipalin A CPD-10687;CPD-15228 6 L-Proline;D-Proline;Proline;3-Acetamidopropanal;Furfuryl;Tulipalin C00148;C00763;C16435;C18170;C20441;C20578
M116T37 0.127983167577064 0.00237653567015554 0.00865800865800866 0.00652063707678381 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.16722036750645 Sc:Vv 0.125954728753831 0.122141445084257 down 368 M116T37 116.034923891225 116.033907349811 116.035703467485 36.982 35.294 38.977 13 13 11065 2623.56094665527 429.411824226379 2811.78 6769.852 4289.184 1740.61731262207 6886.2365 5599.8834 6795.35057142858 6383.564 5361.26166666666 7053.15162499999 4926.6075 5832.54851074219 2590.81629435221 19873.3616666667 7829.69 1677.005859375 28730.24 567.427905273438 154.8728515625 143.327540588379 758.966133117676 0 181.800260543823 239.116504669189 [21][M+1]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 maleamate MALEAMATE 2 Maleamate;Moniliformin C01596;C20592
M116T38 0.259289584895982 0.000387623594492152 0.00216450216450216 0.00160411495967766 0.00565386624040257 1 1 1 1.16764876229586 Sc:Vv 0.164263875241647 0.119842781711716 down 372 M116T38 116.069481077032 116.068886257728 116.070117240214 37.71 35.708 49.147 27 26 17826 25631.9981081081 30597.0204186047 21114.38335 34387.9153846154 35900.1717352941 38802.8945490196 23360.9617567568 29452.3287878788 22164.1360909091 23743.4177777778 17826.7658333333 21100.7333333333 18921.73190625 17603.6578769231 22158.0937297297 9915.56470588235 30610.575 25834.1211764706 22292.4309677419 37116.32976 15397.5584 8749.2688 3430.9226 14389.6044642857 7160.73722222222 6390.639 8 17 435 TRUE TRUE 3 score{1}adduct{(M+CH3CN+H)+}name{Hydroxyacetone}labid{L0358};score{0.9953}adduct{(M+H)+}name{D-Proline}labid{S0043};score{0.9949}adduct{(M+H)+}name{L-Proline}labid{S0088} 0 1 3 Hydroxyacetone;D-Proline;L-Proline HMDB06961;HMDB03411;HMDB00162 Organooxygen compounds;Organic acids and derivatives;Organic acids and derivatives C05235;C00763;C00148 116-09-6;344-25-2;147-85-3 8299;8988;145742 1 3-acetamidopropanal CPD-10687 4 L-Proline;D-Proline;Proline;3-Acetamidopropanal C00148;C00763;C16435;C18170
M116T512 0.0814572885854335 0.0001023579257814 0.00216450216450216 0.000601410361525196 0.00565386624040257 1 1 1 1.52944541520565 Sc:Vv 0.223048135572489 0.215622162221801 down 374 M116T512 116.069653056221 116.06928795253 116.0701056583 512.31 506.406 517.188 21 21 24747 172551.850833333 79566.300625 62913.4260000002 240287.868625001 163552.389153846 319564.337090908 177026.583461538 149072.4225 145705.438533333 128150.623363636 133783.643641025 91897.4257777779 168567.898557143 89569.8815714283 93921.8000000001 145925.840518519 130573.282411765 123429.9275 143311.399180328 122917.305923077 22362.5522085337 17228.8548607459 10832.6020671565 13417.1623883929 17248.899375 11627.5553020131 6 6 75 TRUE FALSE 2 score{0.9995}adduct{(M+H)+}name{D-Proline}labid{S0043};score{0.9994}adduct{(M+H)+}name{L-Proline}labid{S0088} 2 score{0.9995}adduct{(M+H)+}name{D-Proline}labid{S0043};score{0.9994}adduct{(M+H)+}name{L-Proline}labid{S0088} 1 2 D-Proline;L-Proline HMDB03411;HMDB00162 Organic acids and derivatives;Organic acids and derivatives C00763;C00148 344-25-2;147-85-3 8988;145742 2 3-acetamidopropanal;tulipalin A CPD-10687;CPD-15228 6 L-Proline;D-Proline;Proline;3-Acetamidopropanal;Furfuryl;Tulipalin C00148;C00763;C16435;C18170;C20441;C20578
M116T73 0.141009390938897 0.00371097456438826 0.00216450216450216 0.00926445892835753 0.00565386624040257 1 1 1 1.53353678944588 Sc:Vv 0.223483618800658 5.76867829752912e-08 down 375 M116T73 116.069875518979 116.067959834893 116.071630966292 72.6175 57.563 83.584 22 22 7090 29706.6876923077 19371.2569090909 27124.3385714286 30447.5342727273 29172.7446153846 27159.2464736842 21852.2076 15909.4253043478 13768.0913636364 14776.2423529412 13266.34695 11372.6587619048 12440.1568421053 10795.9674465782 14951.573 9462.89542105262 44683.5501975309 41444.776 27832.6117894737 21884.8283478261 21011.04496 531.614999999996 3627.97689971924 3277.55852031708 4631.76625488281 1318.108 [M+H-H20]+ 133.075 143 9 216 TRUE TRUE 3 score{1}adduct{(M+CH3CN+H)+}name{Hydroxyacetone}labid{L0358};score{0.9955}adduct{(M+H)+}name{D-Proline}labid{S0043};score{0.9952}adduct{(M+H)+}name{L-Proline}labid{S0088} 0 1 3 Hydroxyacetone;D-Proline;L-Proline HMDB06961;HMDB03411;HMDB00162 Organooxygen compounds;Organic acids and derivatives;Organic acids and derivatives C05235;C00763;C00148 116-09-6;344-25-2;147-85-3 8299;8988;145742 1 N-hydroxy-L-valine CPD-4862 1 N-Hydroxy-L-valine C20313
M1178T313 0.0596513379182005 0.00123335923270757 0.00216450216450216 0.00390220788453791 0.00565386624040257 1 1 1 1.82806403516224 Sc:Vv 0.532824667101719 7.93289222492251e-09 down 15420 M1178T313 1178.28069710707 1178.27560932087 1178.2842010371 312.929 311.114 315.926 19 19 46356 126987.347 48855.5617777778 40622.0969999999 31147.7524285711 107718.11875 43233.0723076923 30763.5711428573 35173.3257142854 33583.9129999998 22489.6929999999 13974.0637500001 20793.5190000001 15540.2227499999 547.063371930804 12230.509 3355.73199999999 10884.632 4429.11000000001 109211.462500001 42586.1977777778 469.635555267334 0 0 180.220720563616 199.232444763184 357.616533551897 [1600][M]+ [M+K]+ 1139.32 36 6 310 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M117T146 0.0983514439039885 0.0026054138657971 0.00216450216450216 0.00701118123602116 0.00565386624040257 1 1 1 1.36929777096437 Sc:Vv 0.450067024989 2.50505751551448e-08 down 388 M117T146 117.065029243239 117.064289399575 117.065523565162 146.2275 133.31 158.523 26 19 27827 134032.1328125 39678.764 62356.8063529411 326117.162869565 151082.421368421 278779.920434782 83409.0923170732 30684.0245625 42978.3250588235 69481.8610714286 71159.6603529412 28707.7856 20924.7200000001 59132.2137931035 4007.58596666667 9084.464525 14520.9110668285 19216.4772857143 25550.9896190476 5876.51791666666 15934.2276954651 16699.4135114882 13259.0350826488 14257.8186620764 19525.4165496826 12833.7199211121 [M+H]+ 116.063 21 5 42 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M117T273 0.303579379129644 0.00144792482500577 0.00216450216450216 0.00440674402474575 0.00565386624040257 1 1 1 1.02266872513185 Sc:Vv 0.26599490779479 0.24959553611995 down 387 M117T273 117.055649635438 117.052411879052 117.05692121662 273.297 247.564 277.316 25 19 6835 6849.65823184743 6465.55750000001 16571.8323333333 22074.26 9303.89031249997 13795.7832 7975.62583333333 8188.40356756756 5285.89637500001 12495.4287 9401.72900560167 7484.31560000001 6748.20752941178 7004.23199999996 3342.35416666665 6727.71180826823 8004.10676470587 8534.76654545459 5509.75263157893 9642.010625 4751.57880356732 5277.348 3249.89082095497 6402.47550000001 4015.24612426758 3649.73577880859 15 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 3-methyl-2-oxobutanoate;glutarate semialdehyde;2-oxovalerate 2-KETO-ISOVALERATE;CPD-280;CPD-3618 5 3-Methyl-2-oxobutanoic;3-Oxopentanoic;5-Oxopentanoate;2-Oxopentanoic;N-Methylpyridinium C00141;C02233;C03273;C06255;C02724
M117T302 0.35882326306136 8.52847106195757e-06 0.00216450216450216 0.000112753335331714 0.00565386624040257 1 1 1 1.00091138306013 Sc:Vv 0.142000919044671 0.124768048812293 down 386 M117T302 117.049486043474 117.048688663063 117.053849002916 302.3955 298.941 326.633 26 24 4443 13393.6844210526 18536.5614117647 16156.517 18012.468 15424.656375 15716.7501 14677.1329230769 13575.8175454546 19528.8260869565 16579.7745 16765.315 14663.099 16165.4498958333 12604.659047619 16879.79475 14911.755 16643.5117894737 15494.62845 15711.2272352941 12154.7630769231 5604.79400000001 6597.86869542739 5642.16666666666 6963.44000000003 8942.15164705884 7350.86084832086 [23][M+1]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M117T322 0.153430253220744 5.08211110881043e-05 0.00216450216450216 0.000369742452390373 0.00565386624040257 1 1 1 1.26559552380587 Sc:Vv 0.0731803245738808 0.0689339825583469 down 390 M117T322 117.07318382393 117.072486367459 117.073595429447 321.7945 317.892 325.855 26 26 16235 32444.9197058825 30450.3958333333 14815.6363636363 28707.9386666668 33978.9529285715 51030.6696428574 37182.9999999998 35035.7660000002 39861.9856874998 38303.5076923078 39371.3353846152 42594.6833333333 36294.6574999999 39090.7100000001 39849.7994545454 50810.8784615383 39067.2153846155 55884.5046153844 63252.1232142858 56806.1 8496.27533333334 8443.4821111111 2798.40444444444 12098.3943 3340.12235294118 5401.73675 [24][M+1]+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1180T313 0.17531561051758 0.00811802656014116 0.00216450216450216 0.0175158080872783 0.00565386624040257 1 1 1 1.17992260023124 Sc:Vv 0.569391197332221 0.070610763495379 down 15422 M1180T313 1180.2836789095 1180.27878590082 1180.28725595307 312.792 311.146 315.926 13 13 11678 30763.8887067522 11764.592 8605.386 6828.23014285714 23213.238125 10161.8785714286 0 9740.89428571421 9743.92650000005 4440.62228571428 3083.97142857144 4959.96716666667 0 859.187399727958 2553.51431274414 451.258850097656 2892.30220000001 938.13223702567 28473.4495000001 11095.4449999999 0 337.766658782959 0 0 0 0 [1600][M+2]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1189T346 16.7260829341005 0.00327044817499495 0.00216450216450216 0.00836793453610787 0.00565386624040257 1 1 1 1.45557685869851 Sc:Vv 0.253194735717015 0.0434542339136269 up 15423 M1189T346 1189.05623827528 1189.04990060637 1189.06204735556 346.3475 344.173 350.864 14 14 6151 0 0 0 0 40.0116788423978 0 4118.87076923077 8384.68800000003 9099.85458823528 5462.52028571428 6797.98063636367 7586.88449999999 5797.71846153843 5573.4833846154 44.4545029860276 65.73291015625 21.5207257952009 0 24.7384643554688 0 20810.6718750001 24871.607368421 9425.48307692311 33569.5804347827 19771.0714285714 19400.292631579 4 1 68 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M118T286 0.0911195281127557 0.000109644066326987 0.00216450216450216 0.000629743667711961 0.00565386624040257 1 1 1 1.59345302286061 Sc:Vv 0.252228066675286 0.0455985743385765 down 401 M118T286 118.085824690388 118.085286399259 118.085949983488 285.7185 284.032 288.486 26 26 233980 1168337.70472727 942091.386000001 1496153.61336364 1438806.8886087 1037754.80863637 870452.127391304 596751.437333334 520054.726545455 490743.470571429 796618.7888 677262.886086955 363750.448952381 431026.206545455 623482.050000002 957405.369130436 966787.153636365 1233902.469 747356.978230769 606623.64 1258592.12959091 217976.8248 309598.1343 92096.5508571429 50728.4415000001 126637.336 111244.98005 [27][M]+ [M+H]+ 117.078 103 25 516 TRUE FALSE 2 score{0.9858}adduct{(M+H)+}name{Betaine}labid{L0010};score{0.9591}adduct{(M+NH4)+}name{Glutaraldehyde}labid{n00064} 1 score{0.8289}adduct{(M+H)+}name{Betaine}labid{L0010} 1 2 Betaine;Glutaraldehyde HMDB00043;HMDB29599 Organic acids and derivatives;Organooxygen compounds C00719;C12518 107-43-7;111-30-8 247;3485 2 3-methyl-4-cis-hydroxy-2-butenal;3-methyl-4-trans-hydroxy-2-butenal CPD-4482;CPD-4483 16 L-Valine;5-Aminopentanoate;Betaine;D-Norvaline;L-Norvaline;2-Amino-2-methylbutanoate;D-Valine;Amyl;4-Methylaminobutyrate;Valine;5-Valerolactone;Tiglic;Glutaral;Methyl;Pentane-2,4-dione;Ethyl C00183;C00431;C00719;C01799;C01826;C03571;C06417;C07457;C15987;C16436;C02240;C08279;C12518;C14527;C15499;C19238
M119T286 0.0821249166578442 0.000884210051497464 0.00216450216450216 0.00301848361656669 0.00565386624040257 1 1 1 1.65489078200509 Sc:Vv 0.27720025217516 1.88268867401444e-07 down 410 M119T286 119.08865596603 119.084277338856 119.089202847708 285.709 284.032 292.322 25 25 17223 77852.3449090909 59440.759 98194.2840869565 94496.8647826087 70182.8591818184 57611.1155238094 40813.045 28414.49775 37579.3467878788 54069.4073749999 47048.1812499999 23387.5876 29933.4890999999 43429.3123478262 71557.0997142855 67590.5274814816 77270.7260000002 47959.6017391303 43146.2124285714 78758.5596842105 14537.7064705882 21142.972 4172.14584615386 1263.14999999999 9189.03124999998 12931.4526138306 [27][M+1]+ 103 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M119T34 3.66084378929521 2.08063349886152e-06 0.00216450216450216 4.50704370205523e-05 0.00565386624040257 1 1 1 1.17591015521147 Sc:Vv 0.129494157712587 0.0906339970868933 up 411 M119T34 119.084643917265 119.083918056552 119.08861189588 34.2435 29.638 50.61 26 24 7732 8005.9725 11677.6314 10209.0453157895 12474.7337000529 11985.59125 13507.9099615385 30658.8517333333 28528.3686486486 24934.0712368421 35590.5126285714 31245.25275 33022.0871724138 32281.1452894737 23968.4633333333 22150.0054285714 23334.669 16780.2755714286 13418.1137931035 16413.5208695652 10284.2628 66719.1581290323 41914.095 31935.4993636364 59378.32362 46383.0531518213 39847.9210434783 [M+H-H20]+ 136.089 34 2 40 TRUE TRUE 0 0 1 0 - - - - - - 3 2-isopropylphenol;1-hydroxycumene;2-propylphenol CPD-14150;CPD-12643;CPD-14147 1 4-Propylphenol C14311
M120T272 0.16863947814269 1.21235099260657e-05 0.00216450216450216 0.000140527653469758 0.00565386624040257 1 1 1 1.31741853341365 Sc:Vv 0.142766126010903 0.0374956346623501 down 419 M120T272 120.079979997485 120.079543078509 120.080261872482 271.8835 270.675 274.286 26 26 282343 587210.732999999 444515.5 484058.963809522 973941.483199997 747017.675476192 1088060.4255 459368.015599999 478360.036 471313.699047619 616716.307649999 567443.30952381 430985.699571428 440830.429199999 543165.012809524 441021.623100001 419989.727850001 291032.418238096 693192.479700002 770479.175700001 550740.5729 137845.116 136032.8886 240076.297 129262.573888889 121344.309947369 162507.2296 [30][M]+ 61 19 1531 TRUE FALSE 1 score{0.9017}adduct{(M+H-H2O)+}name{Tyramine}labid{S0124} 1 score{0.8973}adduct{(M+H-H2O)+}name{Tyramine}labid{S0124} 1 1 Tyramine HMDB00306 Benzenoids C00483 51-67-2 5610 0 - - 0 - -
M120T31 0.12950826763154 0.000113348128360193 0.00216450216450216 0.000645968950620837 0.00565386624040257 1 1 1 1.48261627191337 Sc:Vv 0.151756592927093 0.118621973292192 down 420 M120T31 120.079859483635 120.07903533334 120.086559969831 30.989 28.861 40.74 26 24 29039 36849.3066666667 32825.1 38481.56325 35680.2342857143 41696.5336666667 54884.7028571429 36248.201122449 26686.7708571429 22325.6445 29499.5356296296 23729.3398947368 24836.1075 24768.3683333333 28637.3045106383 27286.9271818182 22875.9716666667 19918.574 80884.7284210526 18653.489047619 37155.8146190476 14103.296 10224.903375 2517.94285714286 5713.62 7359.65549167834 5356.21699651082 1 6 106 TRUE FALSE 1 score{0.8957}adduct{(M+H-H2O)+}name{Tyramine}labid{S0124} 1 score{0.888}adduct{(M+H-H2O)+}name{Tyramine}labid{S0124} 1 1 Tyramine HMDB00306 Benzenoids C00483 51-67-2 5610 0 - - 0 - -
M120T361 0.0898757238889577 2.09491863669241e-06 0.00216450216450216 4.5109813940646e-05 0.00565386624040257 1 1 1 1.62465734501162 Sc:Vv 0.0574243907245584 0.0228610847824188 down 416 M120T361 120.064591364266 120.064302962463 120.064934676623 360.564 357.54 368.504 26 26 85989 309623.078947368 195298.881904762 226865.741666667 445801.900000002 393995.423157895 483110.188000002 230405.9736 205529.6874 207752.2125 202009.328571428 193721.6 185749.362857142 189276.444789474 199927.7585 148354.654736843 151566.589473685 202088.048529411 173525.817777778 281971.178428571 233180.692315789 54100.5310344829 41056.7245882352 36779.6782051282 42689.1965625001 43256.0034782608 33265.4305555555 [29][M]+ [M+H]+ 119.059 51 20 179 TRUE FALSE 2 score{0.9817}adduct{(M+H)+}name{L-Threonine}labid{S0045};score{0.9384}adduct{(M+H)+}name{L-homoserine}labid{S0107} 2 score{0.9809}adduct{(M+H)+}name{L-Threonine}labid{S0045};score{0.9179}adduct{(M+H)+}name{L-homoserine}labid{S0107} 1 2 L-Threonine;L-homoserine HMDB00167;HMDB00719 Lipids and lipid-like molecules;Organic acids and derivatives C00188;C00263 72-19-5;672-15-1 6288;12647 5 succinate semialdehyde;(S)-methylmalonate-semialdehyde;2-oxobutanoate;(R)-methylmalonate-semialdehyde;acetoacetate SUCC-S-ALD;CH3-MALONATE-S-ALD;2-OXOBUTANOATE;CPD-12177;3-KETOBUTYRATE 14 L-Threonine;L-Homoserine;D-Threonine;2-Methylserine;4-Amino-3-hydroxybutanoate;L-Allothreonine;(-)-erythro-(2R,3R)-Dihydroxybutylamide;D-Allothreonine;2-Oxobutanoate;Acetoacetate;Succinate;2-Methyl-3-oxopropanoate;(S)-Methylmalonate;(R)-Methylmalonate C00188;C00263;C00820;C02115;C03678;C05519;C11108;C12317;C00109;C00164;C00232;C00349;C06002;C21030
M121T241 32.4065763957062 7.47785366123887e-07 0.00216450216450216 2.29968062795777e-05 0.00565386624040257 1 1 1 1.84864925540683 Sc:Vv 0.0912525501010088 0.0879326391264961 up 428 M121T241 121.063998533067 121.063365613037 121.066859213027 241.269 223.266 260.464 27 24 110795 1823.71153846154 4519.57080000001 6860.7654800415 5677.20000000002 4551.33916666667 7605.16735714286 78526.4804210527 99464.8917894737 99705.5954999999 92358.0631578948 100558.933222222 96565.41 90362.2705263157 98885.1731578948 22033.87 10413.1894736842 6353.01534175873 3640.03507407407 7911.43157894736 12231.8367837838 369730.645894736 418799.5485 113145.671052632 235980.9372 91146.6947368421 192407.719736842 [M+H]+ 120.056 65 3 250 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M121T272 0.181153349166119 1.77866108022038e-05 0.00216450216450216 0.000180909457073128 0.00565386624040257 1 1 1 1.29309131768858 Sc:Vv 0.127737491163283 0.0552054603099688 down 433 M121T272 121.083222864316 121.082718976087 121.08359105437 271.8835 270.675 274.286 26 26 32920 60388.7304347827 42022.4289523808 47412.385090909 104410.0848 70579.9710000002 100528.13295 48588.4047999999 43526.6277142856 53091.2756400001 57977.5403809522 55142.8070000002 43002.6687999999 44192.757142857 53697.4896500001 43597.2185714286 39566.5000500001 32461.3380454546 71885.2710000001 70290.7556000001 56846.96535 12733.1808333333 18018.8470588235 27203.0805555556 13630.616 11557.54 12821.87375 [30][M+1]+ 61 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M121T33 0.171900123706136 0.00570342882251873 0.00216450216450216 0.0130890518575742 0.00565386624040257 1 1 1 1.33108582697607 Sc:Vv 0.535492789723291 8.15636016555959e-09 down 434 M121T33 121.084049505577 121.082265897883 121.087822638292 33.298 30.169 37.46 13 13 4856 11822.532430172 2960.68384615385 3130.8628 4835.87044444445 2617.94290909091 3684.62635714286 14020.7125384615 10707.0704797598 12945.3676648821 14630.0438035818 4318.53882352941 2408.26371428572 12878.1076258024 3657.94230769231 12334.3179650988 12564.9956785838 14361.3886011564 7708.140625 2235.03272727273 4031.71769230769 2668.78588235294 15828.4851026535 12787.2567100525 1059.48 11016.9569807053 7435.97579956055 34 2 33 TRUE TRUE 0 0 1 0 - - - - - - 1 L-cycloserine CPD-2483 0 - -
M121T349 24.6545613946215 0.000373031949310397 0.00432900432900433 0.00155798814495287 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.53678914913724 Sc:Vv 0.149087013811172 0.122697781919048 up 425 M121T349 121.027344593539 121.026188734482 121.027805164032 348.593 347.709 366.455 14 13 9478 0 284.564787212171 510.516357421875 463.390224681181 56.9327051499311 269.195787217882 19116.09 29199.7678 22057.1923333333 24585.7528124999 25601.3838235294 24920.2523076924 29819.401111111 27813.8051052632 49.2178751627604 26.6976114908854 65.7865397135417 385.049070659437 136.651458740234 62.0556301540799 32955.8911111112 25218.111764706 53527.4454545455 4391.18994818793 47872.1578947368 39185.28 72 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M121T360 0.165149863222946 5.85308206396603e-06 0.00216450216450216 8.82239561872418e-05 0.00565386624040257 1 1 1 1.41788787524318 Sc:Vv 0.117362920326689 0.0158274673348724 down 429 M121T360 121.067878037567 121.067404815161 121.068597929811 360.31 357.54 362.654 20 20 5384 16276.3976470589 10950.7302666667 12970.545 21025.1382352941 25370.1361666667 26429.475 12754.1456842105 11573.1124 11246.9459 9880.86615384614 10332.3 13899.7710876465 13339.5882272727 11231.5052222222 8498.63300000002 9113.26640000001 11427.414 13191.0217647059 15387.1081250001 10764.76 2087.48249999999 5028.95242462158 3885.40594482422 3948.00640869141 4549.39640469021 4713.19657269646 [29][M+1]+ 51 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M122T116 7.5449060427741 8.606196323297e-05 0.00216450216450216 0.000530309487279889 0.00565386624040257 1 1 1 1.34969569967611 Sc:Vv 0.327290815848641 0.292190051820957 up 437 M122T116 122.022916582425 122.022502662245 122.035638619805 116.4665 97.229 131.465 32 21 2993 1768.53971263341 1797.23782421294 1764.75597890218 1890.50800099092 620.48888888889 1634.7409321553 9160.83274074074 5960.5845 13319.082173913 8964.24275999999 14064.7627118644 7889.69291666667 15462.2457142857 14003.4191020408 15009.0575625 4641.72095454546 23457.1686956522 6751.242 4981.87739130435 9449.50982608695 39710.5658666667 8750.87357142855 23359.06125 14684.2667027027 27171.6633442623 12055.47 [M+H]+ 121.015 71 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M122T190 6.23403843531934 0.000839392577792396 0.00216450216450216 0.00290342410623866 0.00565386624040257 1 1 1 1.10325087949161 Sc:Vv 0.137226868394009 0.0383240172451511 up 446 M122T190 122.095578130719 122.094673030305 122.095956981485 190.0455 174.671 199.562 20 19 24817 4058.42666666667 7353.94736842105 8408.79505263157 8741.68103448276 5939.9203898112 7893.1242857143 25485.6394736842 23088.3345 18492.6256666667 25764.5069473684 27602.38734375 21720.1366315789 19907.3825 25140.357 2269.60667317708 2418.11912434896 1666.80632972717 1804.916015625 2267.80304527283 3062.25068359375 67857.4492631579 87102.4664999999 24090.2475555555 14304.8464 38640.0094117646 51462.1967647058 [M+NH4]+ 104.062 113 14 371 TRUE FALSE 1 score{0.8996}adduct{(M+H)+}name{Benzeneethanamine}labid{n00179} 1 score{0.8996}adduct{(M+H)+}name{Benzeneethanamine}labid{n00179} 1 1 Benzeneethanamine HMDB12275 Benzenoids C05332 64-04-0 1001 0 - - 1 Styrene C07083
M122T271 0.142972604903411 0.000285798514647047 0.00216450216450216 0.00127285229429999 0.00565386624040257 1 1 1 1.41788098463629 Sc:Vv 0.312896029080159 0.0702353971001711 down 444 M122T271 122.086204660822 122.08449863284 122.087352985408 271.321 269.482 272.764 13 13 1709 2297.9740687779 2019.63971625434 2131.32285714287 4306.904375 3221.48181818184 3421.14533333335 2544.71074999998 2540.79733333334 3421.91592857143 2581.78442857142 2352.77045454545 1094.78540000001 1547.2058207194 2000.05173110962 2180.22 1383.06050415039 1429.76225280762 2159.21999999999 2852.26233333331 2410.56524658203 388.301565987723 541.622759137835 1303.03166707357 749.276624407087 825.973179408482 195.215358189174 [M+H]+ 121.085 32 17 46 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M122T350 0.141103886746787 1.90236592736358e-05 0.00216450216450216 0.000188214085204133 0.00565386624040257 1 1 1 1.37594389403335 Sc:Vv 0.0959010175561918 5.80608382905504e-09 down 440 M122T350 122.070446475763 122.069268115648 122.070963624987 350.475 346.092 369.522 35 26 32174 67122.7368 101347.39 77753.5819999999 122308.50375 150249.027419355 156731.568 134620.8575 124347.359052631 106998.460882353 110997.126 111580.736 102973.436823529 109138.533333333 91899.4294705884 83551.1151612904 50031.9078260869 111284.341 130535.876 156000.305416667 130856.127893617 20848.8 10935.925 30838.0305882353 10303.044 25685.7693749999 20590.1 [M+H]+ 121.06 72 20 29 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M123T327 0.141757564791305 6.6604436494982e-07 0.00216450216450216 2.12790315182474e-05 0.00565386624040257 1 1 1 1.48073538610387 Sc:Vv 0.314293104348308 0.102618140836604 down 449 M123T327 122.923434697841 122.922561563529 122.924548861898 326.8385 323.325 330.695 22 22 2056 3755.94069230768 3896.9075 6335.56936363639 4115.29418181821 3672.41538461537 2745.72799999999 4151.95218749999 2643.68923076924 2669.08633677165 1611.92200000001 1826.63090909091 1764.66392 2362.24521739131 2753.06105555556 3274.24000000002 2474.90999999999 1667.49 2500.82666666665 2884.84903971354 3932.16000000001 1456.10357142858 1409.1961 814.98 744.150253295898 1330.1696395874 1840.65 [M+3Na-2H]+ 55.9676 [M+K]+ 83.9625 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M123T371 8.78321302760132 2.020022534047e-05 0.00216450216450216 0.000195790642479724 0.00565386624040257 1 1 1 1.4318544194084 Sc:Vv 0.12684358402383 0.0920401226355712 up 453 M123T371 123.054408112371 123.054016710802 123.054898224384 370.964 364.818 389.084 40 26 110013 22462.0673684211 28201.23 75822.9701250001 68010.0406857143 83612.272125 56241.2753454545 414389.791521739 444066.923913043 427780.524956522 563681.048888888 446930.462727272 479543.739310345 491357.274096774 370955.18 90816.5441707317 66499.9902439025 99751.1137777778 34280.5517391303 59671.2531176472 115600.479456522 876903.895956523 743025.279999999 456723.658695652 290995.342 502648.561166667 568331.852884616 [34][M]+ [M+H-H20]+ 140.063 3 13 263 TRUE FALSE 1 score{0.984}adduct{(M+H)+}name{Nicotinamide}labid{S0048} 1 score{0.944}adduct{(M+H)+}name{Nicotinamide}labid{S0048} 1 1 Nicotinamide HMDB01406 Organoheterocyclic compounds C00153 98-92-0 936 1 nicotinamide NIACINAMIDE 3 Nicotinamide;Picolinamide;Isonicotineamide C00153;C01950;C02421
M123T407 9.29094400026074 0.00046537749344207 0.00432900432900433 0.00184078773257316 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.37852594701707 Sc:Vv 1.25300197370599 2.78124663849953e-08 up 451 M123T407 123.039584886045 123.039107914934 123.040581347449 407.386 395.075 427.44 16 15 6493 3267.07525634766 3685.82517623901 2912.69686635335 4529.35857142858 2607.64200000001 3021.03761538462 635.277625000002 1338.47284952799 1769.07238769531 1524.14453257685 1960.61732066761 13798.5388275862 4546.9551842731 2079.25255816916 5083.26499999999 2793.24733333333 2367.76520905671 4232.75666666667 4884.09636363638 2041.69457142859 7195.6325 10873.4883478261 15823.5139090909 30743.6 25300.024137931 26150.436 [M+CH3CN+Na]+ 59.0236 [M+CH3CN+H]+ 81.0055 [M+Na]+ 100.056 16 6 89 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M123T445 3.78292985652902 0.000101572170552475 0.00216450216450216 0.000598588475782179 0.00565386624040257 1 1 1 1.11057564135925 Sc:Vv 0.0936363699828322 2.72524520796364e-09 up 454 M123T445 123.054445429408 123.053651928218 123.054940533707 445.1855 439.546 452.534 20 20 6082 8751.9359090909 7870.02257410685 11463.1885384616 9852.96931584676 7613.15428571429 6581.27217391305 24769.6522666667 22500.6510948768 22240.7112 22077.5536956522 21166.62 21295.3709166667 25279.245686849 17609.93025 8750.08121739129 6354.7158095238 10134.7669545455 8349.94404761905 8389.08295000002 13335.5278571429 59871.4961839759 82123.8947368421 31219.7661743164 40995.10275 22890.7754999999 52327.6311111111 28 9 228 FALSE TRUE 1 score{0.9878}adduct{(M+H)+}name{Nicotinamide}labid{S0048} 1 score{0.9618}adduct{(M+H)+}name{Nicotinamide}labid{S0048} 1 1 Nicotinamide HMDB01406 Organoheterocyclic compounds C00153 98-92-0 936 1 nicotinamide NIACINAMIDE 3 Nicotinamide;Picolinamide;Isonicotineamide C00153;C01950;C02421
M124T151 0.189413205354313 0.000793433325758241 0.00216450216450216 0.00277796176621192 0.00565386624040257 1 1 1 1.17187047476424 Sc:Vv 0.689362755869931 0.115820197602316 down 470 M124T151 124.023440936399 124.023042332232 124.023895661544 150.759 138.053 161.512 25 21 19789 348968.419070866 40339.7201019287 64134.8615384616 114394.912 83651.413 374989.2335 63705.0880769231 30740.1830859375 37312.4712271855 39233.3798571428 41743.4237970988 110800.205333333 143370.718857143 165277.627790179 253723.475368421 85471.710652174 56783.9644324325 301022.931531034 469381.843864865 70237.6958275862 74411.5314285714 50708.7503999999 37254.1 165803.023894737 57845.9077777778 108796.4 102 16 42 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M124T185 0.263833404569837 0.00215375033704471 0.00216450216450216 0.00605636037135487 0.00565386624040257 1 1 1 1.14070862449177 Sc:Vv 0.711284870776415 0.187075692731019 down 472 M124T185 124.023550664631 124.023110371435 124.024076319172 184.664 171.543 195.02 20 15 14317 145403.374298805 42723.7733954227 54283.6085111111 113944.785571428 144598.18293239 77288.426117647 79101.8872631579 31468.9113680522 37165.2835173736 45814.2425537109 32686.99016 136928.4785 189409.637052632 95003.5389473684 140389.235714286 76730.4275 22673.3901428572 119826.87109016 173657.045108108 78804.7817185925 37739.7482758621 33508.7375 41251.7956798657 134947.682842105 62432.4421983991 84668.5314999999 [M+K]+ 85.0562 129 11 26 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M124T278 0.113282865116622 2.16722304908662e-05 0.00216450216450216 0.000205153312303634 0.00565386624040257 1 1 1 1.6169217587344 Sc:Vv 0.802891100450108 8.16446821373309e-08 down 471 M124T278 124.023489389261 124.023144925173 124.024134228027 277.703 260.71 279.254 23 17 18684 112503.569888889 49693.965 64757.6488435165 97777.1110610962 95360.2500000002 91267.0944000001 32353.5315384615 26828.1654545454 26956.5269978841 39531.0442857143 38987.7973333333 63007.6084615385 126566.704764706 157491.130973684 98531.0820000002 58001.5220454547 79763.0973 96207.0691666667 96930.2682083333 71464.7194240404 25576.7385900879 26361.6314915248 26058.2915238095 89443.5704823812 39962.6492745536 53996.7636250001 [M+CH3CN+H]+ 81.9893 [M+CH3CN+H]+ 81.9893 45 9 23 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M124T32 43.0399475662474 4.01676865260676e-05 0.00216450216450216 0.000319751418202085 0.00565386624040257 1 1 1 1.8880054316882 Sc:Vv 0.139056580221141 0.113836337967961 up 477 M124T32 124.038517740576 124.037950062439 124.038942417531 31.589 30.444 34.235 14 14 80454 2508.83913982616 1748.12373275757 968.261419095491 1708.26238497566 2247.30525576274 1944.1308481553 11013.8590909091 10267.0351875 8145.97333333334 10920.96 12393.9663157895 11586.1512105263 11004.092625 12751.8796363636 26203.9136761665 1818.07046800501 1516.39490957821 1444.73920036765 1608.96294818205 1248.89249296749 28029.5968 62947.51744 181935.265318182 69253.5824 230935.5188 117021.282631579 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 nicotinate;picolinate NIACINE;PICOLINATE 4 Nicotinate;Nitrobenzene;Isonicotinic;Picolinic C00253;C06813;C07446;C10164
M124T349 20.5770133461521 0.027323288336071 0.0649350649350649 0.0484890416554244 0.0986486055616434 0.833333333333333 0.5 1 1.25858840855638 Sc:Vv 0.0759946818413659 0.0684419329097901 up 474 M124T349 124.038352399445 124.037839686739 124.0387606885 348.885 344.16 358.074 24 23 87583 4618.7832 5119.44 8003.30500000001 5150.88777777778 10553.4336929321 7843.28124999998 128943.5826875 131006.120842106 122847.914294118 147731.774117647 123901.565375 124629.746315789 145108.338529411 132622.72 19967.109777114 8486.08432769775 14189.8383 11437.959 8884.28526315789 7733.29900000002 137260.883999999 70149.1610526317 350891.37 2637.36 358593.820588235 213896.602500001 [M+H]+ 123.031 72 13 155 TRUE FALSE 2 score{0.9991}adduct{(M+H)+}name{Picolinic acid}labid{n00193};score{0.9951}adduct{(M+H)+}name{Nicotinate}labid{S0008} 1 score{0.925}adduct{(M+H)+}name{Nicotinate}labid{S0008} 1 2 Picolinic acid;Nicotinate HMDB02243;HMDB01488 Organoheterocyclic compounds;Organoheterocyclic compounds C10164;C00253 98-98-6;59-67-6 1018;938 2 nicotinate;picolinate NIACINE;PICOLINATE 4 Nicotinate;Nitrobenzene;Isonicotinic;Picolinic C00253;C06813;C07446;C10164
M124T367 4.24661012928098 3.46360906869498e-05 0.00216450216450216 0.000287582286868975 0.00565386624040257 1 1 1 1.0509606795288 Sc:Vv 0.167180711902429 0.155076817368927 up 480 M124T367 124.057501127563 124.057119835183 124.058832384284 366.9965 365.143 372.745 14 14 11278 8979.30502929688 7016.7462516453 5509.7111147926 9070.91881214489 10974.9233703613 12794.3517708156 28037.4086086955 36300.3684166667 32545.1515454546 44458.2695652175 39111.1803448275 29941.7127272727 33088.5241269198 28770.052173913 9359.44886440679 1605.86160000001 9503.62224280316 7045.5600625743 12082.9974975586 11952.0401111111 68568.4995652175 73405.2056884766 36124.740847633 24011.1597142857 40022.7744583333 42520.8848148148 [34][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M124T381 6.4587798084098 0.000918228194215326 0.00216450216450216 0.0031117029278964 0.00565386624040257 1 1 1 1.22253987691956 Sc:Vv 0.153353257982241 0.13459453301717 up 481 M124T381 124.057596758845 124.056009963142 124.059002077693 380.689 377.087 388.484 14 14 11619 10459.7734934489 1507.924 8018.65170522837 12067.4864660645 9742.8112097168 14394.0594012921 26391.6591304349 35268.5427148438 40281.0653333334 28632.08 32984.0839599609 37406.9668 36675.4071600001 38642.824074074 8593.99010291466 5819.99849759615 8978.47112782796 7867.90571946364 1564.97599999999 11471.338066688 115004.736 217244.468202899 48099.5286296296 46748.94009375 49848.7851851852 67162.7612903226 [M+K]+ 85.0912 23 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M124T414 0.246135664281087 0.000683496724873601 0.00216450216450216 0.00248020709701819 0.00565386624040257 1 1 1 1.15655842073441 Sc:Vv 0.243180390599645 0.204335047180048 down 485 M124T414 124.086106921167 124.085431255792 124.087070145026 414.008 388.876 419.088 32 24 12313 116833.12968 57001.9581111111 70647.1490588235 71680.7870000001 136900.622766234 58661.34 36438.3763333334 55268.1951764706 41520.0365999999 44110.7915000001 41500.5047368422 45028.2857142858 73065.9463636363 43965.6504999999 53742.2340316772 39505.2847619048 64560.5944186046 95858.6754418605 163395.7122 38667.9808695651 16907.07125 12805.1584375 38900.6856875 24337.2704315186 49648.1415434783 44734.0862337662 55 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M125T158 0.337175113398486 0.0110734511747642 0.00216450216450216 0.0226654884160346 0.00565386624040257 1 1 1 1.06261515011445 Sc:Vv 0.301600181674905 0.232738718839236 down 498 M125T158 125.08092025326 125.067390468547 125.0817794312 157.632 138.861 176.445 19 15 2734 22144.146125 12813.3092803955 18232.262969017 16045.1518397177 22967.9376666666 26508.5173793104 13222.7180740741 11455.7491304348 10985.1165517241 16217.2303860982 7281.21904761905 16498.7497894737 20651.9532739726 16113.4594628906 16948.3654718814 11098.7566666667 14901.8389666522 8137.02047368423 13192.0028571428 37772.2652631579 8279.19599999999 3865.24571428571 19445.3598567418 18821.8073100428 2824.16925 16842.7047991071 [M+H]+ 124.08 125 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M125T459 33.9530583813678 1.89934447258188e-08 0.00216450216450216 2.7568633289068e-06 0.00565386624040257 1 1 1 1.93037833689458 Sc:Vv 0.465249892236361 8.0673895231187e-07 up 489 M125T459 124.990233045965 124.989932754943 124.99078455396 459.405 448.366 466.478 13 13 26836 7072.92514038086 2869.34080969769 4889.54671223958 5230.9501953125 6186.365331014 4706.71647644043 4975.55547826087 83006.7531481482 77000.7840000001 52666.4415789473 78185.6583333334 59831.504074074 39073.6485454546 45629.8406956522 6858.89984130859 3460.02360534668 3393.48056030273 5518.14725240072 5429.28574117025 4697.19479492188 85071.0457142856 106013.499090909 89001.9211428573 134101.809545454 59721.0872727273 70863.2933333333 [M+Na]+ 102.001 [M+H]+ 123.983 80 2 16 TRUE FALSE 0 0 1 0 - - - - - - 1 sulfoacetaldehyde SULFOACETALDEHYDE 1 Sulfoacetaldehyde C00593
M125T46 0.248943707112515 0.00148102357346075 0.00216450216450216 0.00448541838051983 0.00565386624040257 1 1 1 1.02508891467122 Sc:Vv 0.225381621531602 0.172747380846751 down 488 M125T46 124.982777148564 124.980956152496 124.984796185844 46.1655 37.603 50.396 20 17 17017 20258.1465625 16837.3022637618 23501.5571428571 11377.7728421053 10719.7951793671 8052.65214309692 11941.5107619048 13513.9650962136 19089.2608421053 11065.56 18048.2776666667 19989.7386666667 17878.2194444444 14254.9498 19608.8461538462 38826.6694358974 4643.84550337358 2206.75 31444.9232758621 5206.595 2559.02032966614 2000.15666666667 4840.88649950529 6870.54665501912 2038.848 8136.83789937636 [M+Na]+ 102.001 79 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M126T260 0.215545943614779 2.17207860890013e-05 0.00216450216450216 0.000205269337253434 0.00565386624040257 1 1 1 1.32176488882119 Sc:Vv 0.233759310168423 0.237151462124588 down 502 M126T260 126.054205001231 126.052780397742 126.054958307362 259.5375 237.282 274.879 32 26 12499 135553.758820513 178771.78265625 148416.849428572 173492.508070175 168973.74304 145415.566709091 74009.1057391303 114846.362421875 125281.253909091 57735.8092000001 106673.640851064 92669.7325799999 112112.414727273 104242.478235294 102588.838461539 70862.855724138 89468.9262499999 50719.6592941177 108468.268104167 90362.9125 82008.9165945947 70624.4332075472 47116.9701428572 30152.8312499999 34612.0405714286 44211.1725 42 5 48 FALSE FALSE 2 score{0.9707}adduct{(M+Na)+}name{Propanoic acid, 3-amino-2-methyl-}labid{n00087};score{0.9343}adduct{(M+NH4)+}name{Quinone}labid{S0316} 0 1 2 Propanoic acid, 3-amino-2-methyl-;Quinone -;HMDB03364 Organic acids and derivatives;Organooxygen compounds -;C00472 -;106-51-4 -;4650 3 N-ethylmaleimide;3,6-dihydronicotinate;1,2-benzoquinone N-ETHYLMALEIMIDE;CPD-14074;CPD-385 8 N-Ethylmaleimide;N-Furfurylformamide;3-Hydroxyaminophenol;Aminohydroquinone;3,6-Dihydronicotinic;4-Aminocatechol;p-Benzoquinone;o-Benzoquinone C02441;C02854;C14602;C14604;C16671;C18351;C00472;C02351
M126T37 0.309376635340288 0.00761051546191128 0.00216450216450216 0.0166221122581629 0.00565386624040257 1 1 1 1.08484705603408 Sc:Vv 0.271759292433774 0.275956588469741 down 507 M126T37 126.090306054955 126.08923453173 126.102107633704 36.693 31.494 43.332 23 23 5821 8565.50666666666 10611.2336521739 10770.0873 7489.37 8841.87333333333 10432.2175757576 9776.41857894737 4133.7478 10364.892 7084.50411764706 8152.32625531915 5478.0595 7543.213125 8065.2 8964.33 8411.33366666667 13023.2307692308 6240.25454545455 6939.20017647059 14263.782125 1029.21677777778 2792.07936363636 1525.51 6753.19784800212 5744.01222991943 5722.41186118126 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 benzyl alcohol BENZYL-ALCOHOL 6 Benzyl;Anisole;3-Cresol;4-Cresol;o-Cresol;Aromatic C00556;C01403;C01467;C01468;C01542;C03485
M126T521 7.19445623612316 1.1430828646495e-05 0.00216450216450216 0.000136024546960366 0.00565386624040257 1 1 1 1.40315452506617 Sc:Vv 0.240642881902915 0.0412017017478926 up 508 M126T521 126.090535091352 126.089952853696 126.100951960662 521.099 507.29 522.757 15 15 4887 2627.04208713108 2444.77752685547 1462.52857142857 2358.40328979492 1412.12723868234 1451.32214355469 5089.74973333333 7039.68413793104 7564.47120000002 8700.53600000001 7403.14850000002 6248.0511428572 7072.57606666668 10666.6992857143 1961.15661200162 2460.06921875 2027.00336162861 2321.40639329993 1282.38056291853 1653.66210033275 36319.4825714285 33746.5646875 11239.95092 18887.2792 17949.5860740742 21724.9584230769 214 2 29 TRUE FALSE 0 0 1 0 - - - - - - 1 benzyl alcohol BENZYL-ALCOHOL 6 Benzyl;Anisole;3-Cresol;4-Cresol;o-Cresol;Aromatic C00556;C01403;C01467;C01468;C01542;C03485
M127T109 0.123169006900206 6.54215297157678e-06 0.00216450216450216 9.5193183770827e-05 0.00565386624040257 1 1 1 1.16020734288862 Sc:Vv 0.0643942219209906 0.012335237993512 down 528 M127T109 127.085753146112 127.085175563123 127.09827569481 108.966 90.861 138.259 31 24 40081 148578.3054 87394.3406363636 109993.422857143 83409.7411851852 68729.9826086957 228303.535714286 57689.9382 54907.3756190476 52487.6128636363 52716.1131428571 51168.7125 49536.9209090909 46593.4036363636 44965.8 4887.12195948551 5167.698 7180.63285714286 549.359999999999 4187.48627030222 3036.88491891892 24948.3621 19998.8695454545 11810.5054761905 23870.69416 10969.896 17513.0230909091 [36][M]+ 170 9 159 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 2-Aminophenol;4-Hydroxyaniline;Hydroxylaminobenzene;m-Aminophenol C01987;C02372;C02720;C05058
M127T223_2 4.37222558901431 2.18737090748726e-05 0.00216450216450216 0.0002060650621741 0.00565386624040257 1 1 1 1.18533000041322 Sc:Vv 0.140171844387594 0.107847785088388 up 522 M127T223_2 127.053320048021 127.051159717175 127.055665710555 222.806 212.683 228.543 15 14 5468 3792.10273361206 1877.31932664954 5324.84487445538 2112.52620878674 2538.66502460681 2839.64762268066 8202.98903125001 9503.8364 8182.66788 9021.72800000001 9793.82541666667 7393.74842105262 10887.9580384615 10403.3932258064 4221.29663772583 8932.00641784668 3005.74344889323 1964.62437286377 2531.23864440918 2880.79351806641 18572.06 29854.8877 9694.08 23682.597 18032.6043157895 19532.3616666667 164 10 1249 TRUE TRUE 2 score{0.9989}adduct{(M+H)+}name{Imidazoleacetic acid}labid{S0186};score{0.9972}adduct{(M+H)+}name{4-Imidazoleacetic acid}labid{n00213} 0 1 2 Imidazoleacetic acid;4-Imidazoleacetic acid HMDB02024;HMDB02024 Organoheterocyclic compounds;Organoheterocyclic compounds C02835;C02835 645-65-8;645-65-8 96215;96215 0 - - 1 Hypotaurine C00519
M127T254_2 0.191325329788866 1.99716626354789e-05 0.00216450216450216 0.000193735014525846 0.00565386624040257 1 1 1 1.30444199826995 Sc:Vv 0.276680588924744 2.01859136873056e-08 down 529 M127T254_2 127.096966791999 127.096564932752 127.097544879675 253.6845 242.104 259.069 26 26 133123 299955.890588235 135627.411764706 221840.557125 241326.50175 353666.2248125 380635.196117647 155954.9153125 243874.219 225220.723157895 217429.207000001 212090.190499999 287201.487777778 328081.479999999 138153.675666666 462216.940263157 238022.487294118 264148.238095238 316422.420000001 349553.810526316 323603.722 157990.661529411 73038.9600000001 35042.1925 40764.795625 63535.5848235294 48488.56 [37][M]+ [M+Na]+ 104.107 [M+H]+ 126.095 52 19 1249 TRUE FALSE 0 0 1 0 - - - - - - 1 choline CHOLINE 2 Choline;Brunfelsamidine C00114;C10133
M127T373 6.0479158973495 0.000222253378310217 0.00216450216450216 0.00106393850520897 0.00565386624040257 1 1 1 1.23179876160896 Sc:Vv 0.0450937323980019 0.0424880486634429 up 520 M127T373 127.038106153269 127.037776372465 127.038414963264 373.4785 371.037 378.854 14 14 38603 35825.0016036987 32068.4524036754 39590.9253191267 30473.2569413619 31098.5234287807 33660.4705173658 168476.654571428 173116.449545454 183249.982363636 169616.123636364 167579.076363636 166102.32 183285.241363636 167731.148571428 28023.748679783 24730.5617523193 36003.9593561346 31260.3742897727 25787.4375955333 40479.1118150191 183680.868227273 123898.827272728 333470.561 384448.474857143 312847.584 278447.112300001 [M+3Na-2H]+ 60.0783 3 13 111 TRUE FALSE 1 score{0.8286}adduct{(M+H)+}name{1,2,3-Benzenetriol}labid{n00212} 0 1 1 1,2,3-Benzenetriol HMDB13674 Benzenoids C01108 87-66-1 1057 0 - - 0 - -
M127T483 0.142313440832306 0.000171954581320508 0.00216450216450216 0.000878986961993571 0.00565386624040257 1 1 1 1.33596455719433 Sc:Vv 0.215422066534011 0.171645995332417 down 516 M127T483 127.038256755151 127.037524766994 127.038682403325 483.376 479.742 486.737 23 23 10737 111158.193592593 119573.096210526 65737.6060000001 34568.0187999999 38161.96335 91046.4033614458 17086.8731428571 28693.4990434782 20886.1534615385 21522.8 22859.1009523809 23103.633 21517.14 32192.8914999999 74390.1433939394 36043.6142857144 47888.1951818183 68889.222060241 18735.064 96763.9806792452 27329.1054280599 18766.4631225586 12997.508 14934.5552631725 15564.6248571428 15489.7277777778 [M+Na]+ 104.052 131 1 34 TRUE FALSE 1 score{0.9483}adduct{(M+H)+}name{1,2,3-Benzenetriol}labid{n00212} 0 1 1 1,2,3-Benzenetriol HMDB13674 Benzenoids C01108 87-66-1 1057 0 - - 0 - -
M127T58 0.361571855979961 0.0135997402897254 0.00216450216450216 0.0268635998968921 0.00565386624040257 1 1 1 1.02664747389172 Sc:Vv 0.14895433676781 0.147713618622898 down 527 M127T58 127.085745387991 127.085356083569 127.086409618149 57.601 51.938 70.749 15 14 4884 45272.587945946 34138.325 49457.5889666667 29322.9532916667 32420.4707175984 37548.5046341463 24013.8158421053 27182.5441589355 23080.8144697532 27231.2872162843 16052.2371428571 24499.4133333333 21047.442017014 23010.2571754456 16008.8729411765 18242.9934692383 23447.1264542474 18127.9703846154 6370 20892.6524444444 3498.944 30894.0936192693 16722.51525 20700.0247912407 11409.2016666667 22054.7514262316 48 3 159 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 2-Aminophenol;4-Hydroxyaniline;Hydroxylaminobenzene;m-Aminophenol C01987;C02372;C02720;C05058
M128T110 0.129780087153431 0.0013943142693569 0.00216450216450216 0.00429216736552876 0.00565386624040257 1 1 1 1.5468474551415 Sc:Vv 0.215959022247635 2.8845089330799e-08 down 545 M128T110 128.088723456508 128.079769776338 128.089649636497 109.5345 97.984 141.533 20 19 3095 10802.5345454545 7495.219 8581.50781249999 5808.67835294117 4197.62823529412 16272.1071428572 4578.27783333334 4008.37416 3482.41170588235 4331.87630769231 3325.24823529412 2737.44117647059 5621.51362495422 3880.192 4056.11949462891 3661.36034482758 4819.60589090983 1435.399 4154.95991676732 5289.86133783514 8807.37664068313 8435.91470031738 3473.07409090909 749.729999999999 923.004923076923 945.885999999999 [36][M+1]+ 170 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M128T254_1 0.296503906934681 0.00118209214739117 0.00216450216450216 0.00377351544308391 0.00565386624040257 1 1 1 1.00886389377559 Sc:Vv 0.427680045988303 0.0528588695236104 down 544 M128T254_1 128.080953015962 128.079406842597 128.082034275713 254.3815 244.054 260.144 24 24 4615 5759.77136842105 6374.55454545455 5169.462 8587.52928571427 7639.47566666664 7635.58000000001 2316.444 5084.60715384616 6258.758625 6077.23400000001 7152.1227272727 5469.85920000001 6850.39487179487 11571.2321675618 8028.447 18250.7258351644 8875.62499999998 6820.64820000001 7637.76987499998 7845.7663125 6574.4323076923 2830.99133333332 3157.47555555556 1325.10939999999 3480.43714285714 3880.03106666667 [M+CH3CN+Na]+ 64.0697 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M128T254_2 0.155359965184484 0.000108632244761023 0.00216450216450216 0.000626387101134092 0.00565386624040257 1 1 1 1.4323974695112 Sc:Vv 0.262747162893459 5.73728508340051e-09 down 546 M128T254_2 128.099899831227 128.098736018166 128.100681445765 254.206 241.494 259.069 26 26 9483 23913.4 10368.4 17206.318 19118.7499999999 26606.9076470589 26151.761 11428.7922222222 14230.35 14548.113 14555.6833333333 13511.7462857143 19431.5043125 22957.3031249999 11455.66125 32321.3055789473 14468.2454 15752.935 20045.9183333334 24280.8960000001 26344.47 11664.772 8128.79786666664 1947.345 2523.84340000001 3931.89076923077 3258.46857142857 [37][M+1]+ 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M128T34 0.298114566116658 2.50553471551583e-06 0.00216450216450216 5.20451795942042e-05 0.00565386624040257 1 1 1 1.14181510671515 Sc:Vv 0.143600142854246 0.0315267011102538 down 547 M128T34 128.105991093217 128.105150787954 128.106781026377 33.91 0.781 37.035 29 24 3670 13991.6006666667 18069.0026538462 17987.60178125 14888.3222222222 19075.23 17849.1148148148 17596.8165517241 14732.8847036362 14574.6070714286 12999.9745454545 11280.85 14684.4751953125 15791.294490566 10935.0127058824 17906.9088888889 16334.9508 21143.181 18701.385 15430.335 16814.088 10789.9722 9521.27228571429 4939.99566666667 8058.80222222222 5191.20818181818 7641.39525 34 1 28 TRUE TRUE 0 0 1 0 - - - - - - 1 N-cyclohexylformamide N-CYCLOHEXYLFORMAMIDE 1 N-Cyclohexylformamide C11519
M128T363 0.0895755934036716 7.95845391179843e-05 0.00216450216450216 0.000500896909213138 0.00565386624040257 1 1 1 1.54375308440523 Sc:Vv 0.0744572624636326 0.0522804832418554 down 541 M128T363 128.06974000833 128.069285687525 128.080145722473 362.757 359.501 364.513 23 23 20371 34949.3845967742 14777.595 32337 54481.0933333333 37930.6634999999 50183.7882352939 24785.53945 28007.7336 27052.9576499999 26476.7778947367 27258.8772222222 25473.14 30185.2131428571 28597.9716666667 26148.8488235294 17446.1327894737 45326.9766666667 69822.3616666666 53740.2682352942 48813.0601250001 7057.6609172821 4672.93561754729 7954.66230769229 1415.82477145725 1643.38 5647.39444444444 51 5 24 TRUE FALSE 0 0 1 0 - - - - - - 4 (S)-2,3,4,5-tetrahydropiperidine-2-carboxylate;N-ethylsuccinimide;benzene-1,4-diol;catechol CPD-7682;CPD0-903;HYDROQUINONE;CATECHOL 12 (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate;delta1-Piperideine-2-carboxylate;L-Baikiain;alpha-(Methylenecyclopropyl)glycine;Guvacine;Isoguvacine;Catechol;Hydroquinone;Resorcinol;Benzenediol;5-Methyl-2-furaldehyde;Catechol C00450;C04092;C08268;C08292;C10149;C13694;C00090;C00530;C01751;C01785;C11115;C15571
M128T373 4.92868525268428 0.000175059873136437 0.00216450216450216 0.000890986549119087 0.00565386624040257 1 1 1 1.12070167201916 Sc:Vv 0.215052664551862 0.215665839189728 up 535 M128T373 128.041431617924 128.040701754173 128.04205931926 373.4675 371.037 378.254 14 14 4455 3057.4462890625 2876.51141357422 4738.51064046224 3854.59569634332 2023.51930959601 2468.46286492599 10647.9710526316 15393.14 9492.39090909096 14155.662368421 15542.492631579 8668.43299999999 14476.1 12514.0623214286 2821.79968719482 1201.42864408947 2497.93077256944 3346.4814453125 4246.24453299386 2362.13623046875 11958.4129166666 10360.8113333333 22128.0333333334 32959.7012903226 27107.685 20271.2583333334 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M128T391_1 7.86609107725724 6.11765095579303e-07 0.00216450216450216 2.02955393133473e-05 0.00565386624040257 1 1 1 1.38794719199756 Sc:Vv 0.172741398935662 0.164552041160788 up 533 M128T391_1 128.033293781457 128.032403985933 128.033748712336 391.381 387.859 392.833 13 13 8202 4194.42552693685 2282.19714736938 3049.1685333252 3134.41007486979 2200.4143371582 1576.8033203125 11536.4528 7973.89055555562 12687.5616 12897.47375 12437.5421538462 12289.624375 8946.22424242424 10031.2705384615 1143.40299987793 2294.61159896851 1074.53538703918 2099.74755859375 2110.26531264361 4141.42220306396 24007.445 28958.6033333333 31114.2400000001 19678.2505888097 28163.2438235295 25209.5999999999 26 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2,3,6-trihydroxypyridine CPD-2301 2 2,3,6-Trihydroxypyridine;5-Hydroxypyrrole-2-carboxylate C03458;C19721
M129T100 0.105778158649044 0.00618380414670937 0.025974025974026 0.0139867228458757 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.33607923849305 Sc:Vv 0.148922160015033 0.0589343573398231 down 559 M129T100 129.065277659055 129.06477248698 129.065558703601 99.528 88.541 120.397 23 23 124208 57520.2500762939 109560.6949 36731.682 437705.305 264496.692173913 595741.556190476 125572.1207 163423.241190476 161961.3024 174030.9904 171182.07925 206014.937142857 190428.39465 180230.3805 163873.3904 80568.3087 536391.062857143 118124.16 148492.008 179111.4743 78586.9736363637 76282.0071428572 7355.93829213018 4886.23664398193 8929.88555555556 35519.7145714286 [39][M]+ 88 12 323 TRUE FALSE 1 score{0.9868}adduct{(M+H-H2O)+}name{L-Glutamine}labid{S0055} 1 score{0.9861}adduct{(M+H-H2O)+}name{L-Glutamine}labid{S0055} 1 1 L-Glutamine HMDB00641 Organic acids and derivatives C00064 56-85-9 5961 6 5,6-dihydrothymine;3,4-dihydroxypyridin;N-methylmaleimide;3-hydroxy-4h-pyrid-4-one;2,5-dihydroxypyridine;2,6-dihydroxypyridine DIHYDRO-THYMINE;DIHYDROXYPIRIDIN-CPD;CPD-28;3-HYDROXY-4H-PYRID-4-ONE;2-5-DIHYDROXYPYRIDINE;CPD-123 9 5,6-Dihydrothymine;gamma-Amino-gamma-cyanobutanoate;alpha-Amino-gamma-cyanobutanoate;(R)-5,6-Dihydrothymine;2,5-Dihydroxypyridine;3,4-Dihydroxypyridine;2,6-Dihydroxypyridine;3-Hydroxy-4H-pyrid-4-one;Pyrrole-2-carboxylate C00906;C05715;C05717;C21028;C01059;C02932;C03056;C03927;C05942
M129T255 0.135254573175898 0.0089941805906132 0.025974025974026 0.0190462141937751 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.12925350521189 Sc:Vv 0.22005239919886 0.186493172792203 down 558 M129T255 129.064901426423 129.064418521272 129.06549148463 254.787 251.074 262.525 29 25 17463 65048.6586857143 19297.1715652174 122335.314948718 29567.07 39068.0745 4378.83200000001 48928.7107272728 44419.0633333333 46701.2258666667 33392.1562222222 22499.7385333333 43026.6824242424 42182.1296363636 49207.0679999999 67551.9156 204616.053292683 20012.8045 11555.0651538462 64570.6778181819 26269.2625 3150.79882352941 6121.79764705884 26253.7359999999 8560.94944545201 8485.56626666667 8194.65204545455 [M+H]+ 128.053 52 2 29 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M130T266 0.0341703601641783 5.71317102633677e-08 0.00216450216450216 4.90290158807601e-06 0.00565386624040257 1 1 1 1.90077931740263 Sc:Vv 0.282800781275579 0.104817013988678 down 591 M130T266 130.096591378271 130.096086037941 130.097279238387 265.853 261.661 283.289 37 25 666636 1390655.056 1362667.95462745 1621701.45229268 826053.690000002 829591.033208334 583680.730352942 135864.284624999 246108.69131579 261544.807263157 248460.398210526 357873.275666666 288975.028500001 231359.268666667 353094.848888889 482371.3445 371877.565500001 1588653.25483334 393600.648071289 212158.959833334 777178.455882355 57791.1525789473 44673.8074444446 41853.5563636363 29111.0767857143 29676.5 24383.2997647059 [43][M]+ [M+H]+ 129.092 44 10 634 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 4-Guanidinobutanal;(R)-Piperazine-2-carboxamide;(S)-Piperazine-2-carboxamide C02647;C19778;C19782
M130T296 0.0381985398034196 6.10048185509253e-09 0.00216450216450216 1.49423677438173e-06 0.00565386624040257 1 1 1 1.78475671467931 Sc:Vv 0.171382879293773 0.0530864533257549 down 586 M130T296 130.096552241181 130.096164465412 130.097148704818 295.861 293.932 304.375 18 18 176112 1354741.63434782 1074221.73692308 626551.935875 1376349.99248798 953654.121 876025.909130437 470649.912200001 456264.7936 603036.231304462 661960.536923077 697990.490740741 598789.288894043 610283.978495671 694989.630333332 728286.09652174 672544.068 1429373.81882446 2844695.6930137 727060.153792672 1347991.08709091 69318.928 60043.8848709678 42816.0400000001 49957.3435490926 44233.3481140137 33354.6869565218 [42][M]+ 53 21 379 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 4-Guanidinobutanal;(R)-Piperazine-2-carboxamide;(S)-Piperazine-2-carboxamide C02647;C19778;C19782
M130T313 0.00425845470502135 0.00176889624706676 0.00432900432900433 0.00515540733187009 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.9462392564715 Sc:Vv 1.74787310746109 9.4090923632704e-08 down 576 M130T313 130.06469025939 130.063628469915 130.066253864157 313.0665 311.149 320.733 18 18 593985 14579.90125 13563.9670588235 16523.3810526316 12747.8386666667 14296.4764666667 2313145.12469482 749857.949555554 8455.93957894739 12021.98625 20980.635 8925.18000000003 13277.9019354839 890652.058983697 15955.6672727273 6083.49300000001 630782.016170726 1195740.92009421 6333.40738461536 16600.8674705883 11376.5205517241 124254.12109375 57238.9424043543 4214.13599999998 7394.016 7103.3699117647 126482.543667263 [M+H]+ 129.049 36 7 428 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M130T315 0.0930646842028511 0.00376276877248746 0.00432900432900433 0.00936668906587657 0.00981981553079373 0.972222222222222 0.846527777777778 1 1.25121934000478 Sc:Vv 0.269045224693788 0.0705286207456946 down 584 M130T315 130.096527440932 130.084934541545 130.096952736354 315.437 306.283 322.136 26 25 593985 939079.341000002 122933.159999996 521509.883121213 2970451.66958333 835602.476785714 2156377.44140001 555450.19368 568452.995759999 900482.347440001 1018407.72 1110961.65516 816767.315000001 845197.052000002 1120630.74032 834120.386441177 849152.287371428 3297979.79836364 940216.684535435 844280.307393938 39207.9628571429 119442.400846154 132519.102777777 44381.5073684209 402067.272 61374.3731999999 105414.805555556 [M+Na]+ 107.1 36 17 1512 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M130T34 0.142721873535574 0.00011443609211972 0.00216450216450216 0.000650277977308624 0.00565386624040257 1 1 1 1.28298725406685 Sc:Vv 0.273588499765739 0.147518027733113 down 574 M130T34 130.064240472422 130.063519171047 130.065363460212 33.778 31.654 41.55 27 25 32620 32361.644 27416.3608235294 93506.45921875 55136.2727647059 106723.662352941 49461.3005294118 38740.2772307692 53530.9216969697 46620.00225 48013.4593548387 30183.6410625 26388.0597333333 25360.6907647059 33408.0523636364 48411.21003125 36762.7930434783 51166.0608108108 51181.1737142857 53240.76568 151150.334896552 11434.6661538462 14463.529 7815.6685760498 10431.9153076923 8855.095 9587.6893125 [M+H-2H2O]+ 165.081 34 2 68 TRUE FALSE 0 0 1 0 - - - - - - 1 S-methyl-L-methionine CPD-397 0 - -
M130T351 0.0404085101501913 9.61307606386565e-06 0.00216450216450216 0.000121138181779669 0.00565386624040257 1 1 1 1.7365635019356 Sc:Vv 0.160195209093445 0.122679711329653 down 589 M130T351 130.096581513791 130.096139626514 130.096778108126 351.4685 347.709 355.314 16 16 48592 269609.533422852 221398.095238095 133721.615842285 360428.171111112 697550.492571428 297957.549473685 479044.929774195 439160.959333333 648211.128037975 499842.636428572 445072.625769231 413283.815440001 426342.588965518 480009.065866667 154721.46 128432.577591508 337729.320589506 264554.7262 276006.02 247676.684210526 31941.7218205379 16948.8494466146 17054.1621191406 3680.36147054036 21305.7659254808 16991.6420663687 [M+NH4]+ 112.06 49 14 285 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M130T365 0.0354539993397989 2.55681839504441e-05 0.00216450216450216 0.000229820442435299 0.00565386624040257 1 1 1 1.76560321107837 Sc:Vv 0.0489146861299627 0.0489284424281501 down 590 M130T365 130.096609532091 130.096178343671 130.096994308093 365.168 362.026 377.754 15 14 33447 541619.7890625 240879.998571429 320023.029677419 56667.2872499995 315965.629375111 210653.87875 250160.575 260771.0235 231517.605882124 255900.034285714 255887.793333333 242589.0236 227221.771666667 249846.555652174 186333.438054199 154440.489927979 300887.068695652 256461.033882473 198285.9338125 281176.548538208 15158.2177705311 14042.3911259969 14423.80078125 6213.36454971977 14638.1568853205 12171.2075750178 [M+Na]+ 107.102 3 17 428 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M130T381 0.229984988028676 0.0138361921626017 0.00865800865800866 0.0272939783986087 0.0176845392272772 0.944444444444444 0.75 1 1.20135187316802 Sc:Vv 0.028775103357693 0.0204556562009951 down 568 M130T381 130.049305488639 130.04890016687 130.049560039505 381.398 379.293 384.098 26 26 1169612 4012342.81045453 2731666.09671429 1976242.741 7817222.2775 7190788.08717392 5890473.00181818 5135926.18333333 5209552.192 5023355.38690909 5178717.31363636 5014485.73028572 5053790.96886364 5044446.92190476 5259966.61909091 5986149.57818183 6282169.7935 7584458.14 5026555.76380953 8322611.53521741 5868264.87 2985627.61142858 3916597.84731817 150456.031823529 798945.034090908 189020.71715625 1496410.90542857 [40][M]+ [M+H]+ 129.043 23 25 1324 TRUE FALSE 2 score{0.95}adduct{(M+H)+}name{L-Pyroglutamic acid}labid{S0010};score{0.9331}adduct{(M+H-H2O)+}name{L-Glutamate}labid{S0056} 2 score{0.9353}adduct{(M+H)+}name{L-Pyroglutamic acid}labid{S0010};score{0.9232}adduct{(M+H-H2O)+}name{L-Glutamate}labid{S0056} 1 2 L-Pyroglutamic acid;L-Glutamate HMDB00267;HMDB00148 Organic acids and derivatives;Organic acids and derivatives C01879;C00025 98-79-3;56-86-0 7405;33032 6 1-pyrroline-4-hydroxy-2-carboxylate;5-oxo-L-proline;(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate;2-oxopenta-3,4-dienoate;2-furoate;(aminomethyl)phosphonate CPD-1128;5-OXOPROLINE;PYRROLINE-HYDROXY-CARBOXYLATE;CPD-9734;2-FUROATE;CPD0-1074 6 4-Oxoproline;Pidolic;5-Oxo-D-proline;L-1-Pyrroline-3-hydroxy-5-carboxylate;1-Pyrroline-4-hydroxy-2-carboxylate;2-Furoate C01877;C01879;C02237;C04281;C04282;C01546
M130T397 0.102278984270044 6.73900594716807e-06 0.00216450216450216 9.70961923049693e-05 0.00565386624040257 1 1 1 1.36380584342361 Sc:Vv 0.257400143859351 1.34969502798165e-08 down 585 M130T397 130.096604973761 130.096134924877 130.096996159454 397.011 384.785 401.757 24 20 47344 964054.17752459 800254.798933334 395873.114642857 820501.245384616 394079.82936 592938.482142856 746458.733481481 987851.915555556 882121.980075949 649215.044076923 768748.646507937 839128.142914286 376354.497916667 965563.640987653 436772.721666667 1028927.04808511 766915.837559322 320659.116 472164.566666666 388331.148214286 55417.0037642769 53771.6816114343 40762.4968521443 34404.9471823952 36799.6198632813 33029.9082417391 18 15 379 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 4-Guanidinobutanal;(R)-Piperazine-2-carboxamide;(S)-Piperazine-2-carboxamide C02647;C19778;C19782
M130T502 0.104330677628152 0.00489975735390067 0.00432900432900433 0.0115885027579582 0.00981981553079373 0.972222222222222 0.874305555555556 1 1.33192906463672 Sc:Vv 0.346377677282481 6.42018569813948e-08 down 573 M130T502 130.048967345609 130.048196154063 130.049416380178 502.425 498.901 516.211 15 14 25290 25520.0967407407 15284.49388 66186.880581665 177334.4053125 45022.2020869565 133985.205541992 78798.1250000001 44170.8723461538 46629.8843214285 100136.245925926 72561.3847346938 49563.4003636363 98958.3567358398 48713.1352631579 67607.3454011062 87629.001726423 63137.4014705881 26331.7673888888 98133.8926349508 27184.0347692308 44518.881037037 51094.8094290274 12594.4224461147 17723.1632579457 13665.1900962547 16972.573001746 142 17 355 TRUE TRUE 2 score{0.9948}adduct{(M+H)+}name{L-Pyroglutamic acid}labid{S0010};score{0.9886}adduct{(M+H-H2O)+}name{L-Glutamate}labid{S0056} 2 score{0.9099}adduct{(M+H)+}name{L-Pyroglutamic acid}labid{S0010};score{0.9041}adduct{(M+H-H2O)+}name{L-Glutamate}labid{S0056} 1 2 L-Pyroglutamic acid;L-Glutamate HMDB00267;HMDB00148 Organic acids and derivatives;Organic acids and derivatives C01879;C00025 98-79-3;56-86-0 7405;33032 5 1-pyrroline-4-hydroxy-2-carboxylate;5-oxo-L-proline;(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate;2-oxopenta-3,4-dienoate;2-furoate CPD-1128;5-OXOPROLINE;PYRROLINE-HYDROXY-CARBOXYLATE;CPD-9734;2-FUROATE 6 4-Oxoproline;Pidolic;5-Oxo-D-proline;L-1-Pyrroline-3-hydroxy-5-carboxylate;1-Pyrroline-4-hydroxy-2-carboxylate;2-Furoate C01877;C01879;C02237;C04281;C04282;C01546
M130T512 0.151788851027229 2.11906145609744e-07 0.00216450216450216 1.03807523080573e-05 0.00565386624040257 1 1 1 1.27873305846929 Sc:Vv 0.176657499607083 8.67613271007212e-09 down 588 M130T512 130.096467003634 130.09620731469 130.096950571053 512.275 509.77 518.777 17 17 27024 243679.123947369 204299.248 142333.688002366 241100.327869566 263478.794242424 292884.6674 209860.005517241 214245.847648648 195836.697393939 172590.531296296 204254.541259766 219577.162820513 117610.759444445 163056.239551724 163967.100571428 205398.338288889 256571.971578947 166598.785166666 252688.819203125 187955.636505909 31156.6207822602 22428.1761779785 17614.4032192888 20972.8478916713 19422.0959888805 23234.8810487635 6 16 31 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 4-Guanidinobutanal;(R)-Piperazine-2-carboxamide;(S)-Piperazine-2-carboxamide C02647;C19778;C19782
M131T201 0.141665648387959 0.000703083328711614 0.00216450216450216 0.0025332977921123 0.00565386624040257 1 1 1 1.41024729511641 Sc:Vv 0.117612028907876 0.118164454204104 down 597 M131T201 131.015270103977 131.013128493248 131.015995084906 201.493 193.294 210.038 23 22 11994 19974.4729411765 8409.37333333332 8078.91825 26881.2974074074 43438.723 17688.1986363636 10693.62 8764.30714285716 8233.6867894737 11953.6635294118 9924.07609999999 9556.86599999999 9402.51529411765 9878.1282352941 7438.33739130435 2388.99941119026 5307.0192 6637.614375 8508.05 7769.08947368422 6311.83658318771 7077.13053653115 3307.535 977.062500000003 4240.48479788644 1530.46483333334 99 2 74 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M131T240 6.31944133230167 5.09552345571744e-07 0.00216450216450216 1.80445991773705e-05 0.00565386624040257 1 1 1 1.38861532126983 Sc:Vv 0.244564350945256 0.0738125014990072 up 609 M131T240 131.080133525246 131.067419143361 131.081493581064 240.4015 225.594 242.482 22 18 7484 4084.49602762858 3513.21255493164 3981.25368245443 4321.3065 4498.76090240479 2291.98275 4516.02541935484 6511.48239999997 10083.9017980239 8080.81623529412 9672.96646153846 8562.91703703704 6772.9661111111 7359.31777777777 3336.65642233456 4066.99100269991 2408.35791304348 2844.02 1697.0991268158 4486.18392857143 19724.182 20100.472 31424.23325 14917.0453157895 26069.216 22054.8357142857 65 1 24 TRUE FALSE 2 score{0.9318}adduct{(M+CH3CN+H)+}name{Sarcosine}labid{S0074};score{0.9281}adduct{(M+CH3CN+H)+}name{L-Alanine}labid{S0087} 0 1 2 Sarcosine;L-Alanine HMDB00271;HMDB00161 Organic acids and derivatives;Organic acids and derivatives C00213;C00041 107-97-1;56-41-7 1088;5950 0 - - 0 - -
M131T266 0.036841868931314 1.50668081259599e-07 0.00216450216450216 8.51636842004379e-06 0.00565386624040257 1 1 1 1.90206026931852 Sc:Vv 0.333481391954317 0.219688521719706 down 614 M131T266 131.09995581509 131.099256554936 131.101476016869 265.947 263.27 278.437 30 20 58368 99061.4939999999 27985.158 82094.9119999997 77038.7672380952 61004.6981818183 39487.6734117648 9569.20159999996 12690.9676 13806.4425 16299.17 14507.6141052632 19340.1753845215 11671.9434545454 24732.4571428571 24384.5946666666 27489.66825 108847.064117647 22314.8325 14135.1356666667 52720.5574285714 4812.0408 4115.84902518136 5454.82792663574 1971.66884613037 5529.40425558651 2554.72380788703 [43][M+1]+ 44 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M131T272 0.257205943048097 0.000133487055290181 0.00216450216450216 0.00073302536620582 0.00565386624040257 1 1 1 1.16232330170792 Sc:Vv 0.174042343998269 0.0385856142583864 down 602 M131T272 131.048159321697 131.047079013186 131.05157180785 271.585 260.391 274.927 27 26 9569 17540.7120689656 14529 16069.0838 32007.2534285713 25177.8133333333 33703.5629473683 11484.2509090909 15714.5969230769 16124.472 20450.927368421 18624.305263158 16343.8717241379 18267.4900930233 18716.0141 13405.1724680851 12952.6941176471 11662.1209 23542.17635 21675.5573157895 18226.3274285714 7705.7225 10397.9567777778 14047.5291 5849.02357142855 4513.6554375 8370.49807692305 [M+H-H20]+ 148.053 61 1 73 TRUE FALSE 0 0 1 0 - - - - - - 4 4-coumaraldehyde;1-phenylpropane-1,2-dione;trans-cinnamate;dihydrocoumarin COUMARALDEHYDE;CPD-9949;CPD-674;DIHYDROCOUMARIN 7 trans-Cinnamate;Dihydrocoumarin;4-Hydroxycinnamyl;3-Hydroxy-1-indanone;3-Isochromanone;Cinnamic;Pyruvophenone C00423;C02274;C05608;C07720;C07728;C10438;C17268
M131T295 0.0596188439834786 7.82168817796371e-09 0.00216450216450216 1.73508656430791e-06 0.00565386624040257 1 1 1 1.72572907527113 Sc:Vv 0.123607926660844 0.0987899730772534 down 615 M131T295 131.099986567568 131.099384352691 131.100739050487 295.4 294.112 296.688 17 17 10936 86965.2557727272 71161.4403571428 46055.3551599999 83759.2630434784 76736.8653333332 59278.128 38805.3406363636 30851.0987037037 40135.5114746094 42006.7899938965 46743.6129999999 43219.22 39390.046962963 38443.9245454545 48701.9312000001 42236.1461538462 91350.0309615385 46551.348904762 46528.9932944558 92649.4798000001 5769.59779541016 5618.56417592367 4101.40126708984 4385.91266134511 6115.40448467548 5046.36102764423 [42][M+1]+ 53 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M131T320 0.104628498095942 0.000879730537361596 0.00432900432900433 0.00300745044730171 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.44258119344473 Sc:Vv 0.191752621552784 0.00556565340065793 down 612 M131T320 131.088739998719 131.087721401051 131.089606001141 319.579 316.572 323.065 15 15 58402 82899.0669230765 60379.7999999998 22118.8958181818 51545.1722717285 66729.5442857142 206403.026666667 43185.153090909 47197.737 53256.4940019087 59770.8599298651 65393.4851906516 43180.3764615384 44824.7889154608 63635.4456731623 5314.83324999996 17436.884321733 37012.6443287243 21021.539650657 28338.8668701172 4553.59999999998 9668.50633333333 10553.1700000001 3039.55646861683 33865.8759999998 2878.86666666668 6253.66000000001 [M+H]+ 130.081 25 1 29 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M131T34 3.9992295763988 0.000600321392467754 0.00216450216450216 0.00225134883931209 0.00565386624040257 1 1 1 1.18460515157279 Sc:Vv 0.155200595979494 0.0766489451307924 up 610 M131T34 131.084615610138 131.083880956637 131.08590829909 34.499 29.097 40.535 25 25 4576 10003.7434090909 8648.18533333333 6314.66210526316 2447.08 5820.3648 12464.2805106383 16241.7072592593 13137.71221875 17400.6025555556 17993.7723256891 18423.0992727273 21954.8791836735 19802.8685111111 16332.6727142857 10616.3127777778 5624.55676470588 16446.1716315789 17306.4860350877 8067.719 6474.9705882353 40584.6723333333 20339.7868421053 39484.413968254 44169.8384 39799.2838666667 29450.1107333333 34 1 49 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M131T381 0.21885375823485 0.0114068064252043 0.00865800865800866 0.0232224801975978 0.0176845392272772 0.944444444444444 0.804166666666667 1 1.19592902462946 Sc:Vv 0.0279448317529611 0.00791570966635856 down 606 M131T381 131.052598780176 131.052110413561 131.052828832325 381.2565 378.708 384.098 24 24 95497 255638.856666666 187323.535105263 133425.7925 567520.118181819 499977.448363637 426824.8725 356024.886954545 349458.38135 348800.805999999 354139.916 343115.383899999 331545.9568 341640.044285714 352295.363333333 427351.867000001 441880.727619048 561361.676318181 347141.674736844 634676.576181819 415949.876086957 199398.869473685 255749.77395 9915.13196764494 54800.076 17378.0940326891 99903.5243684211 [40][M+1]+ 23 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M131T40 3.60611369170513 0.000196647121723995 0.00216450216450216 0.000967760657224365 0.00565386624040257 1 1 1 1.12489580908088 Sc:Vv 0.239054016138685 0.228726538700824 up 603 M131T40 131.048236439505 131.047131924842 131.049148626929 40.2035 38.354 43.356 18 18 3759 2004.2502784729 2106.43918355306 2592.05184173584 5418.40744444444 2117.845 3611.265 7158.810375 6633.49635865953 8656.38345 9022.68580645161 4294.87833333333 9931.37307692308 8034.46875 6338.74817886353 2567.27995118641 2512.45539347331 6633.4640625 1673.84 3821.19132142908 8599.08161538462 16642.6666666667 13086.488375 15536.8968947368 15882.567 12914.83125 10975.166 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M131T513 0.0477809041679693 1.13343471828743e-05 0.00216450216450216 0.000135562482023452 0.00565386624040257 1 1 1 1.79353856706337 Sc:Vv 0.272051979818422 0.256088045480846 down 618 M131T513 131.12816424365 131.127741447662 131.129597734882 512.941 508.987 518.911 19 19 4443 35968.0192553191 24324.2315789474 16825.9267096774 21140.25025 26273.1940000001 41526.868627451 25868.262 13949.2978000001 24938.2023076923 24992.297441755 17705.3413043478 14405.4 29974.7381224489 25397.9567837837 18078.9064210834 23361.6506046512 27948.999 24407.1955652174 23235.2120980393 14879.2220526316 3907.08108398438 547.3 1403.56356445312 1826.41096435547 1836.42392645942 2724.32678222656 [M+NH4]+ 113.094 6 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M131T526 0.0539731301360878 0.000166809523322503 0.00216450216450216 0.000859789375582053 0.00565386624040257 1 1 1 1.5994467101606 Sc:Vv 0.434375042382549 9.79398277254576e-08 down 611 M131T526 131.088508821382 131.086561335887 131.089709477389 525.6075 521.455 541.86 20 18 2743 10388.202 9821.22700000005 8153.73990476185 23187.8174050071 10230.6610909091 18582.2455813954 10029.3828260869 14945.13075 10344.88884 18934.5249176025 17044.9565342494 2279.27509090911 9726.67685714289 14139.1061647059 8666.6214782609 16942.329624721 6640.52899999998 11164.28425 10170.2365384615 22712.9920471191 4551.47334782612 2029.46585714285 2829.28997368421 3212.10096232096 2481.98631456163 3344.29396484375 83 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M132T224 6.1839799996899 1.04162871752244e-05 0.00216450216450216 0.000127790933631792 0.00565386624040257 1 1 1 1.09506103265856 Sc:Vv 0.0988475957599798 0.0645171886674427 up 632 M132T224 132.080012160771 132.07938353727 132.080312855792 223.896 212.683 238.402 15 15 17429 7634.36313205295 10412.5110520583 11130.0479325919 5144.25559679667 4461.55019378662 10974.0796397816 32876.1610434783 38658.585 37781.07816 32537.7245454545 35266.775 32416.9357142857 37025.1091764706 40771.614375 2509.93211298404 3365.5423418128 3849.39567642212 3998.7918992476 1319.97245058806 791.340000000003 81634.5200769231 130119.355882353 56107.159368421 68615.0342857142 65662.5735789474 63063.6136 174 16 928 TRUE TRUE 2 score{0.9375}adduct{(M+H)+}name{Creatine}labid{S0047};score{0.9363}adduct{M+}name{5-Hydroxyhexanoic acid}labid{S0266} 0 1 2 Creatine;5-Hydroxyhexanoic acid HMDB00064;HMDB00525 Organic acids and derivatives;Lipids and lipid-like molecules C00300;- 57-00-1;44843-89-2 586;170748 0 - - 2 Tolylacetonitrile;Skatole C02596;C08313
M132T277 0.217182077353674 1.76429017757063e-05 0.00216450216450216 0.000180215113967836 0.00565386624040257 1 1 1 1.25199238220414 Sc:Vv 0.135534241395843 0.020275568115529 down 636 M132T277 132.101046394851 132.098847799886 132.101548823193 277.027 263.845 279.987 27 25 161812 422304.67412971 245900.16168421 331853.678421053 343083.819333333 386454.46 643815.137777778 269718.0948 263133.9675 298149.693105262 333720.97831579 324691.475842104 243569.375157894 236876.928842106 299071.786526317 209359.864 228080.138 193016.169894737 307732.028470588 246853.536157895 209593.422526316 130527.967058823 65068.9315555558 117208.944590909 104181.89025 90642.4088888888 118914.348272727 [47][M]+ [M+NH4]+ 114.071 45 22 256 TRUE FALSE 1 score{0.9872}adduct{(M+H)+}name{L-Leucine}labid{S0052} 1 score{0.9866}adduct{(M+H)+}name{L-Leucine}labid{S0052} 1 1 L-Leucine HMDB00687 Organic acids and derivatives C00123 61-90-5 6106 0 - - 16 L-Leucine;L-Isoleucine;D-Leucine;L-Norleucine;6-Aminohexanoate;(3R)-beta-Leucine;D-Isoleucine;beta-Alaninebetaine;Isoleucine;Leucine;N,N-Diethylglycine;D-allo-Isoleucine;L-allo-Isoleucine;2-Hydroxycyclohexan-1-one;epsilon-Caprolactone;3-Hydroxycyclohexanone C00123;C00407;C01570;C01933;C02378;C02486;C06418;C08263;C16434;C16439;C16647;C21092;C21096;C01147;C01880;C03228
M132T288 0.17854259897633 0.0002653609930216 0.00216450216450216 0.00120890014815528 0.00565386624040257 1 1 1 1.33746530893692 Sc:Vv 0.0763428081649192 2.45048280853831e-09 down 635 M132T288 132.101123566552 132.100721182786 132.101652499707 288.425 286.603 291.105 25 25 210215 429164.565789474 198730.191444445 291434.593333334 377752.160947369 428795.255777779 816002.374736841 266691.303157894 252360.246673584 246874.946500001 264999.929105262 272375.738526316 209914.594315791 241358.212789473 240237.982894737 146380.5 121066.316 151404.293 240988.796578948 188157.644210527 175847.533333334 145663.218947368 80951.5159499998 91592.9337142858 93664.4428571429 106579.571210526 98826.6825000001 66 6 1152 TRUE FALSE 4 score{0.9961}adduct{(M+CH3CN+H)+}name{Ethanol, 2-ethoxy-}labid{n00043};score{0.9893}adduct{(M+H)+}name{L-Isoleucine}labid{S0089};score{0.894}adduct{(M+H)+}name{L-Norleucine}labid{S0209};score{0.839}adduct{(M+H)+}name{L-Leucine}labid{S0052} 3 score{0.9892}adduct{(M+H)+}name{L-Isoleucine}labid{S0089};score{0.8917}adduct{(M+H)+}name{L-Norleucine}labid{S0209};score{0.8368}adduct{(M+H)+}name{L-Leucine}labid{S0052} 1 4 Ethanol, 2-ethoxy-;L-Isoleucine;L-Norleucine;L-Leucine -;HMDB00172;HMDB01645;HMDB00687 -;Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives -;C00407;C01933;C00123 -;73-32-5;327-57-1;61-90-5 -;6306;21236;6106 0 - - 16 L-Leucine;L-Isoleucine;D-Leucine;L-Norleucine;6-Aminohexanoate;(3R)-beta-Leucine;D-Isoleucine;beta-Alaninebetaine;Isoleucine;Leucine;N,N-Diethylglycine;D-allo-Isoleucine;L-allo-Isoleucine;2-Hydroxycyclohexan-1-one;epsilon-Caprolactone;3-Hydroxycyclohexanone C00123;C00407;C01570;C01933;C02378;C02486;C06418;C08263;C16434;C16439;C16647;C21092;C21096;C01147;C01880;C03228
M132T382 0.243082492872789 0.00371863960138245 0.00432900432900433 0.00927844774903511 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.06826937182227 Sc:Vv 0.0853363836901213 0.0175626466565916 down 624 M132T382 132.053267963398 132.052422399563 132.054169016127 381.503 378.708 384.098 24 24 17087 30692.7368421052 25198.6045714286 20458.1988888889 77148.0708571428 71647.6557142858 59845.4337 50593.5346666668 47907.0241 50433.3989499999 50136.048 51337.6166666666 46669.1603684211 47521.3863157894 57923.3036842105 54962.1828000001 64577.7866666667 80820.2999999997 52315.6616666667 87968.1115714284 56174.2568333335 26721.6178947369 36899.8094117646 4626.84777153863 7969.68287499998 6501.39982524671 13717.8123529412 [40][M+2]+ 23 5 25 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Brunfelsamidine C10133
M133T201 4.57596668791772 0.00707598271443577 0.00432900432900433 0.0156544759337177 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.16799843026837 Sc:Vv 0.148948186628054 2.80490106008134e-08 up 650 M133T201 133.064164049094 133.06351060517 133.071602127883 201.381 189.825 208.15 23 21 9557 21925.3836364746 13809.8770045689 20580.9136842105 1680.626 15416.8141764323 16524.5684570313 26135.1613043478 27309.9520357143 23986.7739285715 31841.7572727273 36874.8529459459 26345.551 29220.7276296296 26378.1332 9693.63266666666 54624.9836 4379.5865882353 7945.97724242425 18395.4865882353 15805.3298812374 70481.8571428571 80616.514 84630.8116666667 26819.12025 116735.66520339 84352.2100000001 [M+Na]+ 110.078 99 3 72 TRUE TRUE 2 score{0.8562}adduct{(M+H-H2O)+}name{3-Methylphenylacetic acid}labid{S0077};score{0.847}adduct{(M+H-H2O)+}name{3-Phenylpropanoic acid}labid{S0197} 0 1 2 3-Methylphenylacetic acid;3-Phenylpropanoic acid HMDB02222;HMDB00764 Benzenoids;Phenylpropanoids and polyketides -;C05629 621-36-3;501-52-0 12121;107 0 - - 0 - -
M133T244 0.103804830095119 0.000569894667102076 0.00216450216450216 0.00216556289628931 0.00565386624040257 1 1 1 1.54539706953727 Sc:Vv 0.0394836018663348 0.0265919158370775 down 644 M133T244 133.042208711874 133.041294813588 133.047185775354 244.439 237.717 247.748 25 25 30927 35809.1505882352 108360.017777778 67033.1767368422 48400.8658823528 40233.5185714286 24695.2482352941 39779.3759999999 37542.1235555556 38709.918875 38938.5460588236 37527.8054000001 36790.86775 37525.8947368421 33340.5065 71409.0666666667 25091.4184210526 76250.8270588235 68567.6147647059 39565.0161 44252.67875 3521.346 2111.78160000001 21511.37565 2313.77728271484 2098.33666666667 10188.353 [49][M]+ [M+K]+ 94.078 62 6 110 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M133T298 0.0568237818841603 0.000112896956108228 0.00216450216450216 0.000643709754104965 0.00565386624040257 1 1 1 1.72293091884832 Sc:Vv 0.175711954655274 0.02478423988034 down 642 M133T298 133.030936783141 133.023078026839 133.031344893053 298.276 296.652 303.816 26 26 106038 198730.390588236 91080.2447500002 125351.445533333 201509.136705883 212556.729000001 405278.399999999 114456.3735 122006.3023125 150203.569999999 157637.447705882 166656.256470588 110393.191875 112238.222 125686.3994375 94431.7919999997 67441.9875000003 61087.6500000002 100501.253294118 259991.9445 127639.824 2247.38325 6737.00266666666 32513.2949999999 16010.5866666666 11156.7415384615 9019.70222222223 53 20 71 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 THTC C11074
M133T54 0.0724069279250831 0.00678330845416293 0.00432900432900433 0.0151044237681048 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.36062598065955 Sc:Vv 0.270475742768279 0.188517666499736 down 643 M133T54 133.030628931888 133.028145458096 133.032753121939 54.272 48.296 58.133 13 13 2050 732.960093307495 4934.49 711.443354034424 8755.42363636363 14022.4292903226 2318.37375 3438.50572222222 3054.33125 1324.54542857143 2733.24038095238 2536.48418181818 3037.89942857143 2899.32374193549 1644.02142857143 960.798237727239 3633.02940527598 456.076 2711.30271693638 1323.23390229543 746.12871492826 974.72204208374 588.443895513361 329.919979095459 591.656494140625 143.148546854655 134.943138122559 24 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 THTC C11074
M133T69 0.0649702513198451 0.000265388388397447 0.00216450216450216 0.00120890014815528 0.00565386624040257 1 1 1 1.76866887484835 Sc:Vv 0.333539782349221 4.57953001874429e-08 down 652 M133T69 133.08504992639 133.084199638229 133.085495988558 69.005 59.937 78.842 23 21 33511 220135.128409091 193829.364642857 271645.956206897 123444.276717391 180230.73931579 137538.503567568 86835.1549777778 128130.837857143 100741.312220339 76630.3615384616 60030.6024347826 33738.1953125 99244.32756 99714.4003521127 63103.2709090909 16965.2059545454 110535.350066667 55782.3864 43214.6571034483 119998.55484 63946.8839185324 69515.1462085843 42847.0190856036 53497.3169991629 6336.89490322581 57172.2571188698 48 5 30 TRUE FALSE 0 0 1 0 - - - - - - 1 creatine CREATINE 5 1,1-Diethyl-2-hydroxy-2-nitrosohydrazine;(R)-2-Hydroxyisocaproate;Ethyl;6-Hydroxyhexanoic;Paraldehyde C13773;C03264;C03499;C06103;C07834
M134T244 0.0984213677187541 0.000367627671519358 0.00216450216450216 0.00154254051893401 0.00565386624040257 1 1 1 1.50485584983835 Sc:Vv 0.230852237124345 0.19504191263372 down 663 M134T244 134.045236924868 134.042864315077 134.046652843823 244.305 237.717 246.454 14 14 1826 1756.47199894832 8158.69800000001 7576.19210526317 5385.14399999999 2642.5865 1894.46666666667 2374.20166666667 2358.99357142859 2207.2986 3124 4184.57853333333 2796.69075 3192.83246436486 2716.10766601562 2940.86571428572 2497.27507851341 4641.21533333333 3363.41174999999 2556.83677419027 3205.37871551514 430.376575176532 226.008678089489 1476.3323076923 320.611122824929 176.310421534947 826.606495783879 [49][M+1]+ 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 2-hydroxysuccinamate;2-keto-4-hydroxybutyrolactone;fumarate;maleate 2-HYDROXYSUCCINAMATE;CPD-19606;FUM;MALEATE 7 L-Aspartate;D-Aspartate;Aspartate;Iminodiacetate;Fumarate;Maleic;Formylpyruvate C00049;C00402;C16433;C19911;C00122;C01384;C02150
M134T304 0.138400976047497 0.00255346418653861 0.00216450216450216 0.00689822574474596 0.00565386624040257 1 1 1 1.5591613901115 Sc:Vv 0.735948957665215 3.21205106990688e-08 down 658 M134T304 133.519678282604 133.518592596423 133.520510688687 303.708 301.503 306.785 18 18 4101 12637.0108642578 6448.53952631581 6745.25941176472 10695.342 12061.3868260869 15472.3424 18843.0210714286 16161.36025 6292.33230769234 4606.33913333333 3461.33291666665 6831.45714285715 10813.5114285714 530.297470092773 4343.42461538462 6113.21181818179 5352.53052631578 8886.13730294364 12357.0771764706 8265.2304761905 11118.3144 801.821818760463 0 2207.48931012835 128.673909505208 283.655224609375 194 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M134T369 0.24986851441076 0.0147819287439799 0.00216450216450216 0.0287495676167033 0.00565386624040257 1 1 1 1.1551010923928 Sc:Vv 0.148998264350925 0.124737478892318 down 668 M134T369 134.080383353841 134.079937312879 134.081051763585 369.2075 366.231 370.972 24 24 20600 50961.9250000002 41643.0439999999 45764.9865000001 73964.689095238 54283.6118999999 73261.0459500001 52264.2692727272 50196.1999999999 51214.5968266666 61178.6119480519 40154.0674999999 40359.5205882352 46328.8026500001 40113.3391578947 40062.8524210527 37638.1212727272 49766.2497142857 64061.1499999999 93279.3897142853 48741.5789999999 20318.4795625 21379.6926315789 15572.1150309245 1219.99352545487 21663.4616 19124.0745625001 [51][M]+ 3 4 56 TRUE FALSE 0 0 1 0 - - - - - - 4 N-hydroxy-L-valine;3-methyl-2-oxobutanoate;glutarate semialdehyde;2-oxovalerate CPD-4862;2-KETO-ISOVALERATE;CPD-280;CPD-3618 5 N-Hydroxy-L-valine;3-Methyl-2-oxobutanoic;3-Oxopentanoic;5-Oxopentanoate;2-Oxopentanoic C20313;C00141;C02233;C03273;C06255
M134T39 0.112000916575565 0.0248623314106362 0.0411255411255411 0.0447499127977418 0.0676525796856005 0.861111111111111 0.583333333333333 1 1.08814675099772 Sc:Vv 0.251559086829041 0.25191406300188 down 667 M134T39 134.062246834859 134.058457276483 134.063287494705 38.72 33.383 42.338 13 13 64798 14279.0814 6925.63814995506 3719.106 37772.3602666667 50524.9796307692 104233.563636364 16461.2893333333 12933.8703529412 5464.956 12283.87 13656.6966666667 13379.9969230769 11879.8448709341 10575.4609331403 3360.9581143856 1364.473 1743.75 7277.10224151611 4556.26727272727 5577.23538031945 6589.79129137312 4855.01042762169 5047.88870004507 5001.04660562369 4462.34042358398 5902.71938323975 [M+Na]+ 111.069 8 1 20 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 N-Vinyl-2-pyrrolidone C19548
M134T413 2.62900667316068 1.56330134825735e-05 0.00216450216450216 0.000166524142934716 0.00565386624040257 1 1 1 1.02456263875557 Sc:Vv 0.186415576912231 0.0765641766974434 up 669 M134T413 134.080360236408 134.079836853684 134.080743271687 413.22 407.334 415.556 25 25 17932 16363.382 19197.7386666666 24149.2213513513 21992.8971428571 16956.8906666667 14517.9149442974 40956.234625 33109.448625 43579.5514799998 39352.8859999999 41055.345882353 38360.4625000001 39100.3217777776 57119.3784615386 21884.6456428571 35409.1947096774 24318.78 29829.1578947369 20218.4 28536.78555 66401.2114285716 60656.6252380952 61974.367 115917.663076923 77884.3830999999 72645.12 [M+H]+ 133.078 55 5 64 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M135T302 0.106518285480419 0.000515032285560334 0.00216450216450216 0.00198858278533098 0.00565386624040257 1 1 1 1.62954463004574 Sc:Vv 0.603859958930464 2.83286529827776e-08 down 675 M135T302 135.032645697566 135.02456207524 135.033439956374 302.198 298.301 309.493 26 24 16746 36550.1400000001 50521.2787058826 22363.552 33758.0450000001 48259.7494545454 53662.0342307691 70257.2412307692 68467.8479333332 32973.7067692307 20917.8437999999 16093.3468181817 37961.329375 40325.9952857143 7830.89750000002 36606.8082857144 30418.6823076923 33025.2078461539 35475.5428571429 50827.7581428572 32928.2666666666 18259.04 3045.06759643555 1431.03999999999 6192.12749999998 1870.43999999999 7263.98779296875 [52][M]2+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M135T32 15.2506602601339 2.45982658146354e-05 0.00216450216450216 0.000223149545665639 0.00565386624040257 1 1 1 1.66377784600366 Sc:Vv 0.940687212856282 9.31962437392197e-09 up 686 M135T32 135.115958090176 135.115148737502 135.116657317618 32.057 19.53 46.185 36 26 43465 20083.8776470588 27169.2216315789 31250.8434814815 25020.872 22745.10805 21247.7893333333 27037.719 26550.0492 22548.62 22321.1652631579 23828.2778947368 118298.281176471 24037.4205789474 20961.6429473684 28781.5452631579 23509.9515 27081.9315789474 25512.1494444444 24482.0115263158 27631.52952 129387.93365 120571.454347826 132249.242076923 419183.660384615 198027.772333333 153520.23225 [M+H]+ 134.115 2 11 62 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M135T34 5.90518295296336 0.00271012262176385 0.00432900432900433 0.00721206692260698 0.00981981553079373 0.972222222222222 0.846527777777778 1 1.20472863910486 Sc:Vv 0.753239749434151 0.0228756783497129 up 683 M135T34 135.101126583236 135.099288513684 135.103955801075 34.357 28.581 37.46 23 23 10393 4474.47946153846 4029.69 5916.44225 12090.2498333333 2032.451 22835.9986666667 4113.9396 16434.6930769231 12430.8845454545 2603.7275 4808.84444444444 13148.8242857143 3234.168 2499.59428571429 19655.2421112061 4327.55625 2602.75666666666 4945.59727272727 13047.58 20097.2735137939 17071.4937272727 9497.94857142857 2852.312 3560.31381818182 16554.2828932675 5140.43142857143 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 1,2,6-Hexanetriol C20334
M136T263 0.304026922469996 0.00492534691814131 0.00865800865800866 0.0116349816589486 0.0176845392272772 0.944444444444444 0.75 1 1.06913478805286 Sc:Vv 0.803581605651767 1.93272771383899e-08 down 692 M136T263 136.023499045699 136.023148219751 136.024272704196 262.662 260.933 264.139 16 16 12950 52492.47195 16266.012 14207.8760827106 34133.6184616089 37865.0616956521 68065.6661304348 23599.196 11865.5003051758 12497.29855 15100.4778125469 18451.1353846154 41039.4628888889 81972.7653865814 66399.2036785714 64431.5764230768 40992.7869999999 20276.2820503928 56058.498 65886.7569545456 16047.8683942159 14685.2918041992 16384.0824890137 23826.3787207031 69227.9527058823 28421.082 64218.4666666667 19 6 25 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Oxomalonate C00830
M136T277 0.131927223919039 1.51002690703189e-05 0.00216450216450216 0.000162789123353539 0.00565386624040257 1 1 1 1.53936499843802 Sc:Vv 0.638172635169497 0.0576631367705221 down 689 M136T277 136.023489530166 136.022782260318 136.024191949087 277.0815 270.167 279.336 26 26 19138 126420.97004 55640.3003999998 74858.8404347827 113917.846434783 87280.014130435 104562.493269231 45216.0953658536 37139.4859480519 27403.77975 39236.4544000001 37156.9348800001 59733.3452499999 104859.454451613 130220.22364 110854.952 66067.0546363638 71855.7858181818 108761.784 103907.999608695 82654.8777692307 33442.3721219512 27565.8138888889 25730.4346 76948.7289999997 27361.15272 62024.4565000002 [M+CH3CN+Na]+ 72.0087 [M+Na]+ 113.036 45 8 36 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M136T30 0.304088500335503 0.000195978034380261 0.00216450216450216 0.000965680532359066 0.00565386624040257 1 1 1 1.10513119112555 Sc:Vv 0.0639686167402485 0.0561869354559062 down 705 M136T30 136.111324916793 136.110588080165 136.119940890366 30.148 28.674 45.516 31 26 48322 86841.678 86456.0279 114813.686 62513.269 65955.9747272727 113010.626166667 68131.7093846154 71596.448 58622.5394615385 66937.725 62095.6522222222 62451.0858461539 57626.9398333333 62686.5255 81303.5891153846 83099.4376969697 61493.2888888889 87995.8984210526 51328.6888888889 71926.134 58943.2176363636 48276.50465 19423.2164444444 36942.0777777778 24979.7688888889 21150.7144583333 [55][M]+ [M+H]+ 135.098 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 6 Amphetamine;Dextroamphetamine;2,4,5-Trimethylaniline;2,4,6-Trimethylaniline;alpha-Methylstyrene;Vinyl C07514;C07884;C19539;C19540;C14395;C19549
M136T302 0.111292788894385 0.000153578361541167 0.00216450216450216 0.000810786168226091 0.00565386624040257 1 1 1 1.59170205477339 Sc:Vv 0.703747222977812 0.165566653471504 down 687 M136T302 135.534498166998 135.533801463122 135.535677136871 302.037 300.835 303.797 17 17 2734 5906.05499999999 6070.87925000003 1636.74598524306 5691.47571428569 7312.54166666667 9422.13415384617 9821.61818181816 8327.79776923074 2553.39816666666 2427.66799999997 1832.01736450195 4082.01875000003 6063.06109090911 893.700520833333 3247.43339999998 5529.64666666666 3342.63888888889 4807.92257351346 5004.92185714287 3076.15228571429 1620.11760000001 517.669216579861 0 702.084265814887 695.377288818359 0 [52][M+1]2+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M136T444 0.31341987217046 0.00236586645198172 0.00432900432900433 0.00649439455427249 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.11852526215919 Sc:Vv 0.180554933800282 7.68383264441815e-09 down 696 M136T444 136.060769485502 136.06021016105 136.061289004678 443.9655 434.089 448.037 24 23 3853 26221.7972307692 16525.33435 17455.603 13957.1055 13051.7780689655 23504.6825581395 8267.08575000001 11847.7760909091 14751.23 14123.0050434783 13144.9971923077 12468.6592916666 11547.0600454546 14310.2031923077 12354.808 11160.6535714286 13612.6091428571 14863.0499166667 12653.9584 16040.7814285715 8036.94888028232 7480.51333333335 4429.93662295134 18088.326 4267.99203927176 3411.74 31 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 adenine;succinate ADENINE;SUC 6 2-Hydroxymethylserine;4-Hydroxy-L-threonine;Adenine;Succinate;Methylmalonate;Methyl C03059;C06056;C00147;C00042;C02170;C10900
M137T100 22.3236156173641 1.42350469011054e-09 0.00216450216450216 6.69445785665183e-07 0.00565386624040257 1 1 1 1.67805630339603 Sc:Vv 0.218627819666598 0.0239289406011512 up 719 M137T100 137.058956865559 137.058500855438 137.059558408154 99.6475 93.069 107.171 22 21 114380 58116.5072344612 24305.42024 55539.2416764706 55485.5578787879 62521.5494800324 57553.7424299452 350799.654333333 510708.47 531593.127352941 574978.7957 562323.827538461 736257.230892857 699228.580645161 522781.896358974 35328.5375 51210.6315620824 44754.3936 29759.7684857143 53721.8098556931 41680.9563666666 1341329.15235294 1726357.31375 1718958.60006667 1689372.65373034 857476.935 1409270.79475 [M+Na]+ 114.072 [M+H]+ 136.053 88 16 748 TRUE FALSE 0 0 1 0 - - - - - - 5 phenylacetate;(4-hydroxyphenyl)acetaldehyde;4-hydroxyacetophenone;3-methoxybenzaldehyde;methyl benzoate PHENYLACETATE;HYDRPHENYLAC-CPD;CPD-10598;CPD-8779;CPD-6441 16 Phenyl;Toluate;4-Hydroxyphenylacetaldehyde;Benzylformate;3,4-Dihydroxystyrene;3-Vinylcatechol;Phenylacetic;2-Hydroxyacetophenone;m-Methylbenzoate;o-Toluate;4'-Hydroxyacetophenone;p-Anisaldehyde;3-Methylsalicylaldehyde;Phenyl;Methyl;4-Hydroxy-3-methylbenzaldehyde C00548;C01454;C03765;C05613;C06224;C07085;C07086;C07189;C07211;C07215;C10700;C10761;C14087;C15583;C20645;C21166
M137T277 0.173488016169356 0.000375620915641944 0.00216450216450216 0.00156546441162791 0.00565386624040257 1 1 1 1.35652818219186 Sc:Vv 0.678342866504951 0.271249517507878 down 713 M137T277 137.024676574817 137.023041238714 137.026256696098 276.769 263.164 281.458 25 23 4443 29331.6201481482 6594.84999999997 16024.1936842105 22516.5873214286 17371.8315789474 20263.8131666667 4582.49472 7106.038671875 3857.68243750001 9310.12845552885 10506.38976 10456.8704 18326.3279534884 25835.2887692308 21655.2825 19263.4817910448 6874.77440740741 31135.5712857143 18005.0985 5556.70690909091 5409.29999999999 8225.32361711775 6180.95524137931 16004.2785454545 3056.697875 22147.87548 [M+CH3COO+2H]+ 75.9906 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M137T511 0.300317266744802 0.00441228385865882 0.00216450216450216 0.0106629437464032 0.00565386624040257 1 1 1 1.10113915089525 Sc:Vv 0.3855501814932 2.11896016572154e-08 down 710 M137T511 136.930301785349 136.929505482466 136.930682181157 511.248 498.796 522.388 15 13 5126 23248.6972444974 16406.6451150217 21094.4244975428 31341.887 22239.0038623047 23035.3998413086 23436.3005333333 24308.4420996094 17736.0498 21347.6142857143 22740.6044117647 31602.6547058823 31313.0334243774 4492.54297310965 18018.8572941177 28240.7254285714 17972.6874226161 26504.5815700955 20614.5784477821 15467.7277777778 10163.5590909091 13075.5295081967 7368.236 3038.44468091882 683.429999999996 2291.37148100754 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sulfate SULFATE 1 Sulfate C00059
M138T155 0.217833129216336 0.000393507918273085 0.00216450216450216 0.00162048076887449 0.00565386624040257 1 1 1 1.13274485259461 Sc:Vv 0.753241907474905 2.97805613388709e-07 down 751 M138T155 138.127049145416 138.124965551471 138.13585727045 155.225 137.412 193.294 24 17 2941 5830.3910949707 8675.34143543243 6206.623 4207.13556249999 7598.75154166667 2666.30421428571 5082.6248 2400.25714285713 3660.59849999999 14520.3899864784 5807.3038888889 2433.88055555555 10339.8409729004 2552.09466666667 10679.5442424242 3823.08142857143 5478.88558064516 11838.9061813354 5570.1 9243.6552 14280.1004732572 15852.002450382 11443.6054941813 2805.578 10444.1837205153 4500.00436363636 117 2 78 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 6 Cumene;Mesitylene;1,2,3-Trimethylbenzene;3-Ethyltoluene;1,2,4-Trimethylbenzene;2-Ethyltoluene C14396;C14508;C14518;C14522;C14533;C14572
M138T263 0.163709178746705 0.0113670533303573 0.00216450216450216 0.0231575889802479 0.00565386624040257 1 1 1 1.38173021492316 Sc:Vv 0.0608920370865257 0.0522098562183084 down 739 M138T263 138.054027792679 138.051885354375 138.054875887063 263.315 250.334 263.985 16 16 22597 114731.491015625 139441.575769231 153832.647 154675.441547241 190167.593 145935.133481233 93885.8330769231 98423.2198846154 101895.096692308 89363.8344000001 94743.5470769231 88705.9015384615 83714.6304321289 88254.7153846153 100883.238 110464.38756 126174.704592592 196676.507612903 136759.621 180689.25725 47726.6859494723 1271.55600000001 34800.8015002441 43525.6137268066 32124.984387207 23726.1760001347 [M+H]+ 137.048 19 10 658 TRUE TRUE 1 score{0.8558}adduct{(M+H)+}name{Anthranilic acid (Vitamin L1)}labid{S0363} 0 1 1 Anthranilic acid (Vitamin L1) HMDB01123 Benzenoids C00108 118-92-3 227 2 anthranilate;4-aminobenzoate ANTHRANILATE;P-AMINO-BENZOATE 7 Anthranilate;4-Aminobenzoate;N-Methylnicotinate;4-Nitrotoluene;3-Nitrotoluene;2-Nitrotoluene;4-Fluoro-L-threonine C00108;C00568;C01004;C14394;C19486;C19597;C15533
M138T277 0.0618097543868727 4.92818319131985e-05 0.00216450216450216 0.000362957943756081 0.00565386624040257 1 1 1 1.82712387739832 Sc:Vv 0.995790554599615 0.240544977825316 down 733 M138T277 138.021592365335 138.020306285485 138.034739037271 276.682 261.662 279.296 32 22 4443 24341.7176666667 10370.8171428572 12536.7263529412 29378.4758630137 17354.9066666667 16777.825 2149.31562500001 5367.19952713816 3519.75994117647 4855.98200000003 6324.45687499999 9435.75210000001 19887.3054545455 31227.8863559322 16736.5055172414 10949.3895238095 8083.25792011462 14537.342 15946.385 15799.36444 4583.24952778063 3899.34442857142 1678.79900290749 14382.4336 2157.092 6454.92021428572 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3-mercaptopyruvate 3-MERCAPTO-PYRUVATE 1 Mercaptopyruvate C00957
M138T33 0.0843840157600923 0.000449077728925614 0.00216450216450216 0.00178976503694184 0.00565386624040257 1 1 1 1.7283308947555 Sc:Vv 0.975950389680218 0.249991980420672 down 750 M138T33 138.126881404371 138.126012649869 138.135857352119 33.26 30.632 56.07 27 23 12276 14205.9733333333 17043.1992 16460.2743461538 8773.895 9781.84166666667 13698.9204 2946.5045 6596.8487 28050.5678955078 11030.0295681818 8569.380625 2252.198 7545.6267826087 35957.7493413289 11620.9445714286 4307.79222222222 3498.09 10256.63375 4836.0585 8884.6425 3543.353 5110.57107692308 4193.90676923077 27513.3383789062 3357.194 2646.7832 34 3 529 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 6 Cumene;Mesitylene;1,2,3-Trimethylbenzene;3-Ethyltoluene;1,2,4-Trimethylbenzene;2-Ethyltoluene C14396;C14508;C14518;C14522;C14533;C14572
M139T349 21.7141681577656 0.000184904036901361 0.00216450216450216 0.000924284337520962 0.00565386624040257 1 1 1 1.49658381517895 Sc:Vv 0.0963701012036778 3.99764900982279e-07 up 757 M139T349 139.038094314649 139.033959655717 139.038673745515 348.885 347.709 369.014 16 15 22723 4595.18971761068 2100.67051696777 3855.9513774671 1222.95600000001 1674.03613923725 3422.99064555921 56892.6879999998 57948.9033157896 56616.96 64412.5654411764 68906.4699999999 55992.1991666666 60725.1742857144 66561.733 1218.6159908897 1197.16714638158 2306.52114868164 3833.1520778111 767.33060760498 4076.12405395508 81710.0510000001 57399.8955555556 122620.009090909 9944.92838709678 116960.01 85569.8485714287 [M+K]+ 100.08 72 10 66 TRUE FALSE 5 score{0.9938}adduct{(M+Na)+}name{Methyl acetoacetate}labid{n00146};score{0.9852}adduct{(M+H)+}name{Salicylic acid}labid{S0380};score{0.8718}adduct{(M+H)+}name{4-Hydroxybenzoate}labid{S0014};score{0.8506}adduct{(M+Na)+}name{Levulinic acid}labid{S0202};score{0.8033}adduct{(M+H)+}name{3-Hydroxybenzoate}labid{S0388} 1 score{0.849}adduct{(M+H)+}name{4-Hydroxybenzoate}labid{S0014} 1 5 Methyl acetoacetate;Salicylic acid;4-Hydroxybenzoate;Levulinic acid;3-Hydroxybenzoate HMDB00310;HMDB01895;HMDB00500;HMDB00720;HMDB02466 Organic acids and derivatives;Benzenoids;Benzenoids;Organic acids and derivatives;Benzenoids C05383;C00805;C00156;-;C00587 105-45-3;69-72-7;99-96-7;123-76-2;1999-6-9 7757;338;135;11579;7420 0 - - 0 - -
M139T392 3.11442740070028 0.00579038482403761 0.00216450216450216 0.0132472376680697 0.00565386624040257 1 1 1 1.0076906693404 Sc:Vv 0.141683142928593 0.112450148392863 up 758 M139T392 139.038064089895 139.037212252009 139.039577743657 391.995 388.228 414.326 20 19 6624 7983.28160000002 6289.24058823529 7070.0547142857 1171.85709421258 4454.5 3086.4554636102 14391.1894054054 14738.7728529412 13495.9545135135 10763.5543125 10680.6442105263 9613.97599999999 13242.0727272727 11607.56415 3823.35287017822 2272.60798492432 2375.52578887939 3239.43244444447 2454.44396972656 4240.68003540039 22250.2494117647 18593.5072222223 24317.0589473684 17177.9926111111 21675.7473157894 22233.4515789474 26 10 50 TRUE TRUE 3 score{0.9958}adduct{(M+Na)+}name{Methyl acetoacetate}labid{n00146};score{0.9877}adduct{(M+H)+}name{Salicylic acid}labid{S0380};score{0.8738}adduct{(M+H)+}name{4-Hydroxybenzoate}labid{S0014} 1 score{0.851}adduct{(M+H)+}name{4-Hydroxybenzoate}labid{S0014} 1 3 Methyl acetoacetate;Salicylic acid;4-Hydroxybenzoate HMDB00310;HMDB01895;HMDB00500 Organic acids and derivatives;Benzenoids;Benzenoids C05383;C00805;C00156 105-45-3;69-72-7;99-96-7 7757;338;135 5 3,4-dihydroxybenzaldehyde;4-hydroxybenzoate;3-hydroxybenzoate;2-hydroxy-5-methylquinone;salicylate CPD-7616;4-hydroxybenzoate;3-HYDROXYBENZOATE;CPD-9135;CPD-110 7 4-Hydroxybenzoate;3-Hydroxybenzoate;Salicylate;Gentisate;Sesamol;3,4-Dihydroxybenzaldehyde;2-Hydroxy-5-methylquinone C00156;C00587;C00805;C05585;C10832;C16700;C18316
M139T68 0.062958243204174 2.14535961454602e-05 0.00216450216450216 0.000203739846431483 0.00565386624040257 1 1 1 1.71807476883547 Sc:Vv 0.419972521342777 3.46710152589765e-07 down 769 M139T68 139.093810956823 139.09318310988 139.095060548223 68.445 41.426 79.063 23 20 3076 17564.5162105263 17412.337826087 10865.885625 5043.25414285714 27566.2116716418 15676.620875 20201.505 17439.1285882353 26527.0250117861 25930.9795904541 8713.45514285714 5908.32355555556 25773.6435952868 22461.2679689848 17766.8114059993 3830.86426666667 2581.50685714286 29152.5932753623 18678.3223055556 5059.42857142857 10019.8193333333 17938.1048275862 22894.4468455161 18126.703974359 8999.517375 3180.073 [M+H]+ 138.087 48 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M140T184 0.167101668562842 1.65351403565089e-05 0.00216450216450216 0.000172903506111704 0.00565386624040257 1 1 1 1.41662827837481 Sc:Vv 0.903307499244341 0.181162436285701 down 778 M140T184 140.001159302387 140.000629768198 140.001509492595 183.633 172.213 188.109 17 17 20614 145184.49775 47960.1716302725 46488.3755142857 58327.7323062603 110920.334896552 164176.7435 296696.687351351 190459.910918919 47101.9634545455 33824.094 37122.0497085571 103443.192445817 116976.183076923 13416.1648243871 62318.4505263158 59147.2963846154 46004.4092631579 118537.316181818 137048.928972222 67963.6048000001 43289.2687499999 20730.205 10985.4769551595 24080.4501953125 7488.61592554163 11580.4247270667 [M+CH3CN+Na]+ 75.9851 [M+CH3CN+H]+ 97.9671 167 9 42 TRUE FALSE 0 0 1 0 - - - - - - 1 sulfate SULFATE 1 Sulfate C00059
M140T34 0.35533693846505 1.57634011555487e-05 0.00216450216450216 0.000167265620384284 0.00565386624040257 1 1 1 1.04826310938827 Sc:Vv 0.147445410426106 0.138044827624509 down 789 M140T34 140.105958618772 140.103247030644 140.108732688325 33.9855 28.674 38.446 26 25 4459 12507.6195 19695.0066666667 13477.9528461538 13911.9926 14385.3846363636 15336.6428571429 11432.6916 10991.1736363636 9774.16025 9826.53925 8684.77058823529 10231.6714285714 6530.74782608695 9488.5465 5815.97125 6682.66888888889 10385.8222222222 10003.2352 7592 12064.1723846154 5456.0146875 5827.42227272727 5383.30592427935 9647.39964705882 4819.67818181818 5900.55576923077 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 aminomethylpyrimidine;2-phenylethanol;4-methylbenzyl alcohol CPD-13578;CPD-7035;4-METHYLBENZYL-ALCOHOL 13 Tropinone;Supinidine;1-Indolizidinone;Phenylethyl;4-Methylbenzyl;1-Phenylethanol;2-Methylbenzyl;3-Methylbenzyl;(S)-1-Phenylethanol;4-Ethylphenol;2-Ethylphenol;3-Ethylphenol;2,4-Dimethylphenol C00783;C10400;C16697;C05853;C06757;C07112;C07213;C07216;C11348;C13637;C14385;C14386;C14582
M141T236 0.201797159683039 0.00141992216107086 0.00216450216450216 0.00434853473501174 0.00565386624040257 1 1 1 1.32593646862893 Sc:Vv 0.075550501513915 0.0609973076563798 down 802 M141T236 141.064959992917 141.064399660192 141.07072348243 236.472 223.723 239.06 27 26 38701 240233.0088 84689.1758636365 140339.002545455 112617.389818182 151272.672727273 228378.6 81818.4577777778 70059.7258636364 69927.3674285715 80137.496 69145.8765 65088.6557142858 73616.3529999999 75369.7636363637 40595.2 25337.0352857143 54936.0379523811 47931.07 16636.0495238095 82966.5182608697 115195.470692308 50229.5951428571 10104.0721875 50393.1161904762 22525.9197222222 28203.0918 [58][M]+ 39 13 61 TRUE FALSE 0 0 1 0 - - - - - - 3 5-(hydroxymethyl)-2-methyl-4(1H)-pyrimidinone;nicotinate;picolinate CPD-15778;NIACINE;PICOLINATE 7 Methylimidazoleacetic;4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol;Dihydrourocanate;Nicotinate;Nitrobenzene;Isonicotinic;Picolinic C05828;C13693;C20522;C00253;C06813;C07446;C10164
M141T359 0.124505362794654 0.000665953212277479 0.00216450216450216 0.00242853967641015 0.00565386624040257 1 1 1 1.5752604641766 Sc:Vv 0.184302661081917 3.96307914679695e-08 down 796 M141T359 140.993871394159 140.992827830682 140.995194332847 358.9115 356.804 364.194 24 24 7071 30022.3733333333 22181.1885714285 26664.0705882353 36209.3779166666 26126.95245 23356.1061111112 19147.53225 18433.197 17488.8175999999 15420.7025 14909.4400000001 16545.228 13517.306 9446.47500000001 13193.217 5215.779 12004.2917647059 10107.045 7497.71555555557 10575.925 7240.96545454545 2025.63142857141 2283.61250000002 663.83485714286 3153.62571716309 4530.81336263021 12 0 0 FALSE FALSE 0 0 1 0 - - - - - - 7 acetyl phosphate;phosphonoacetate;succinate semialdehyde;(S)-methylmalonate-semialdehyde;2-oxobutanoate;(R)-methylmalonate-semialdehyde;acetoacetate ACETYL-P;CPD-764;SUCC-S-ALD;CH3-MALONATE-S-ALD;2-OXOBUTANOATE;CPD-12177;3-KETOBUTYRATE 8 Acetyl;Phosphonoacetate;2-Oxobutanoate;Acetoacetate;Succinate;2-Methyl-3-oxopropanoate;(S)-Methylmalonate;(R)-Methylmalonate C00227;C05682;C00109;C00164;C00232;C00349;C06002;C21030
M141T422 0.0647049173511097 1.01740284290727e-05 0.00216450216450216 0.000126044312160809 0.00565386624040257 1 1 1 1.77927785799501 Sc:Vv 0.336351046400392 0.277756437342241 down 804 M141T422 141.065042332181 141.064298891872 141.065875485585 421.741 417.667 423.946 19 19 8544 17931.2953846153 31423.7 33947.8137777778 29771.7001999999 30043.5624736842 14219.6791578947 13392.7262222222 12996.5622222222 9886.68630434784 7049.57593333335 17685.437260274 8766.26250000004 9904.21972222223 6719.26500000003 4553.69180000002 3207.68 4359.21111111112 4077.21780598958 1883.01056098938 2608.782 1438.91038161058 1963.93378389799 512.639999999998 1136.75634047564 2328.72965131487 2813.73229326521 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 5-(hydroxymethyl)-2-methyl-4(1H)-pyrimidinone;nicotinate;picolinate CPD-15778;NIACINE;PICOLINATE 7 Methylimidazoleacetic;4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol;Dihydrourocanate;Nicotinate;Nitrobenzene;Isonicotinic;Picolinic C05828;C13693;C20522;C00253;C06813;C07446;C10164
M142T127 0.221977701443625 0.00357973510918768 0.00865800865800866 0.00899485908927539 0.0176845392272772 0.944444444444444 0.75 1 1.19208980331602 Sc:Vv 1.07411993786663 0.270317811077555 down 819 M142T127 142.034161557282 142.03375808005 142.034384458911 126.528 110.217 130.631 18 15 12716 40001.0686327616 29131.0166931152 18268.5072340965 85525.1017045454 67998.9150731707 88215.6247391304 30160.5063333334 22079.616 14520.9555555556 32001.4705454545 24789.82176 80627.2429534884 109605.003320906 219073.624104478 99954.3555733176 53412.8520911964 33275.5664278666 67868.4931967213 117675.018108108 28654.1029411765 32820.0943894159 40595.1230926514 43596.1101274233 159722.404767123 76119.3281317817 15082.6435000002 138 8 37 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M142T176 0.19042548639181 0.000267749771954472 0.00216450216450216 0.00121495443208092 0.00565386624040257 1 1 1 1.24277693156535 Sc:Vv 0.301221021590159 0.0642230251778339 down 830 M142T176 142.085465928398 142.084839862307 142.086097227915 176.38 170.873 180.622 27 26 11036 25532.9772972973 130431.46576087 32226.8296666667 61031.4114414414 38908.122 27250.608 22443.56136 42996.4544883721 43172.4450618557 37664.5071521739 37169.7642051282 17636.8736842105 24937.8243333333 37285.64 22069.4431388889 20512.2568378378 27246.3860625 19589.3743255814 23988.7432666666 50806.489308642 13996.4024545455 12098.6721666667 16285.3377777778 19631.7321428571 10284.4762777778 23217.1642580645 9 3 47 TRUE FALSE 1 score{0.9191}adduct{(M+CH3CN+H)+}name{2-Butenoic acid, 3-methyl-}labid{n00062} 0 1 1 2-Butenoic acid, 3-methyl- - - - - - 4 guaiacol;4-methylcatechol;salicyl alcohol;orcinol CPD-400;4-METHYLCATECHOL;CPD-173;ORCINOL-CPD 12 Ethosuximide;Hypoglycin;Arecaidine;Guvacoline;Orcinol;o-Methoxyphenol;Salicyl;2,3-Dihydroxytoluene;3-Hydroxybenzyl;4-Methylcatechol;Guaiacol;p-Hydroxybenzyl C07505;C08287;C10128;C16821;C00727;C01502;C02323;C02923;C03351;C06730;C15572;C17467
M142T183 0.304715875896992 0.00513671235243627 0.00865800865800866 0.0120141094950116 0.0176845392272772 0.944444444444444 0.75 1 1.01838212182671 Sc:Vv 0.639586370565399 2.91944010151424e-08 down 815 M142T183 142.034130961852 142.033685977847 142.034435896487 183.4355 175.883 196.098 28 22 12986 101982.884444445 24339.2186956522 27057.1252142857 97343.1655 91476.3135 69024.0752631579 39829.0976086956 18432.5416666667 23190.2076777705 37483.1877894737 44583.4840909091 61173.1062727272 91959.3036313264 113858.8854375 84132.1904761904 45174.5667272728 17989.1179873149 72003.7511111111 125729.5764375 51742.0221470588 24155.4266896552 24970.236 27613.6070093226 133117.821307692 32164.7733333334 71188.8416666666 [M+Na]+ 119.047 167 12 48 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M142T205 0.255658712592525 0.00313842264885615 0.00432900432900433 0.00810072597387901 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.06225736026985 Sc:Vv 0.405724980846281 1.84562772561325e-08 down 836 M142T205 142.121770301462 142.120486914577 142.122612966415 204.914 184.988 209.845 19 18 2304 14695.8021856455 2348.6458125 8901.88387171428 3823.8354 2880.1872 5903.00509090909 1889.45244444444 3266.93380769231 6174.65505263159 6506.14985106383 4864.89 4379.4036 8583.60217285156 6090.41703703703 7265.07321428571 13120.661 5099.19171014493 3002.99349999999 4239.98857142858 3719.63896551725 6099.19298828125 4559.35279846191 2831.99153846154 2964.00170898438 4823.108671875 6397.285186074 40 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 5-hydroxy-γ-coniceine CPD-14516 7 Tropine;Pseudotropine;Hygrine;Pelletierine;Physoperuvine;(-)-Hygrine;Trachelanthamidine C00729;C02066;C06179;C06182;C10864;C11359;C12440
M142T236 0.204012382303401 0.00014071884195056 0.00216450216450216 0.000761537491796447 0.00565386624040257 1 1 1 1.2013397639725 Sc:Vv 0.193958514559718 1.74993994289382e-08 down 825 M142T236 142.067885066386 142.063491607641 142.069103245183 236.4645 212.683 255.272 28 24 3758 18174.7540476191 6969.65084210526 14033.7 9415.52205882353 14056.4243478261 18567.0163636364 7072.7148 5696.38433333334 5447.56123529411 6458.20476190475 5285.59166666666 3355.758125 6360.312 6337.37212499999 3596.79272727273 6272.67079082288 4282.94036585366 4088.28263157895 3175.72195595189 6619.68571428572 7941.96088235296 10308.78795 6520.152 6629.56916666666 7126.63636363636 6359.523 [58][M+1]+ 39 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M142T274 0.238944615416594 0.005416167678898 0.025974025974026 0.0125399534070114 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.10303803646219 Sc:Vv 0.363495272733454 0.222345287278774 down 826 M142T274 142.063836006131 142.062916670601 142.065086567319 274.016 272.312 275.693 17 17 5810 3067.49733333334 2866.3482857143 4231.23486328125 15853.068 5031.46666666668 9403.51999999997 4299.95279999998 4270.62347412109 3577.1472 8530.12066666666 5449.10030769231 3518.73750000002 3277.17293633355 5249.28000000001 2214.25119999999 4179.057125 7800.81633333335 6147.44000000001 1656.44399007161 6764.95462499997 859.416015625 443.672549777561 993.846502685547 5826.31769230772 785.503151633523 1733.47458902995 [M+H]+ 141.056 15 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M142T360 0.130626936735054 6.64232066893941e-06 0.00216450216450216 9.64120544502723e-05 0.00565386624040257 1 1 1 1.48293507897109 Sc:Vv 0.108575990179723 0.10859107008756 down 823 M142T360 142.046678047659 142.046139850152 142.049641692716 359.8705 344.156 362.044 18 17 2797 5654.87999999999 11174.3717647058 11335.078125 8629.90470588236 11387.7696 8771.12999999998 6927.50800000002 5599.1839240579 5189.17961538461 5925.82 6822.134 5277.11294117647 6567.4726524353 5795.40988235295 7212.04578947371 9725.7763529412 4432.04142857142 6125.18399999999 8708.39199999999 3632.65737533569 1025.24681803385 935.596354166667 1405.05548454733 1924.83416748047 1676.58233642578 2930.77529525757 [M+Na]+ 119.059 51 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 8 L-Threonine;L-Homoserine;D-Threonine;2-Methylserine;4-Amino-3-hydroxybutanoate;L-Allothreonine;(-)-erythro-(2R,3R)-Dihydroxybutylamide;D-Allothreonine C00188;C00263;C00820;C02115;C03678;C05519;C11108;C12317
M142T410 0.211011030393288 0.004733317506503 0.00216450216450216 0.0112605451080445 0.00565386624040257 1 1 1 1.04284584083152 Sc:Vv 0.200036152192792 0.188746765569324 down 833 M142T410 142.096073974337 142.084950497407 142.097444588755 409.755 397.42 415.946 15 15 2572 12129.2406666667 3633.15793103448 6684.05400000001 13536.1427723278 24647.7566666667 25095.5603684211 7071.4767857143 5637.30406249999 7128.24736842106 3774.70376923077 7287.32782608696 5875.98000000001 6444.12602887835 7441.01130121404 4267.68104691939 1178.4357 6432.33764648438 2508.03175000002 3184.82572798295 1069.461 4631.19475033409 4113.86140522204 4845.04800000001 5048.92374145508 4725.17478179932 3817.17491455078 [M+CH3CN+H]+ 100.056 [M+K]+ 103.135 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M142T485 7.18279076807559 3.27466553716052e-05 0.00216450216450216 0.000276980163456088 0.00565386624040257 1 1 1 1.37322500172089 Sc:Vv 0.482890265852798 2.93407420033968e-08 up 821 M142T485 142.034043775264 142.033395737658 142.034951721488 485.07 477.821 507.911 21 18 6027 22161.51 24395.9149082729 20555.0556521739 33638.0524137931 68428.4055064936 53827.8748580269 55819.11325 69848.4712280701 44380.3198965518 47598.70104 95711.2525657894 131852.650144928 42730.8781250001 122150.1816 63189.9405273437 29928.6343060662 28740.3993735935 51715.9033088684 45471.2839947869 42630.3297827148 51350.34 58813.5212903226 149686.357346939 44164.3214857144 123437.887733333 178040.368330645 132 6 18 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M143T194 0.114512237615543 2.20402510976861e-05 0.00216450216450216 0.000207136076862906 0.00565386624040257 1 1 1 1.54067706907313 Sc:Vv 0.166290465617332 0.143101265053215 down 851 M143T194 143.080734297468 143.080220072635 143.082959738018 194.3175 190.113 200.689 26 26 32063 157082.45288 64852.5160000001 94707.533 99180.9000000001 96525.597826087 183261.9545 52352.0961739131 48505.8447272727 45888.1344000001 62462.3829545455 54647.6497727273 45337.1823809524 34683.4285714286 44781.0947142857 26850.9327727273 17051.8529523809 23501.4022631579 18497.1975384615 5699.32761111111 33556.4640000001 12870.5142857143 9244.53947368421 5547.93929999999 18790.15904 21626.6113636363 21108.6216065574 [M+H]+ 142.076 [M+H-2H2O]+ 178.095 76 8 366 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Streptamine;2-epi-Streptamine C01854;C17574
M143T223 16.5561101071769 1.49173558965093e-07 0.00216450216450216 8.47262576208986e-06 0.00565386624040257 1 1 1 1.56127570426731 Sc:Vv 0.166710828150977 0.0606661818336855 up 848 M143T223 143.072091966407 143.062353312722 143.072618229028 223.103 208.844 229.171 15 15 17771 2382.00888951619 1761.13345071544 4670.39104003906 2827.99658057803 2220.89482678865 4245.42370147705 48252.5824468085 36360.8255555556 40092.4784090909 35051.0086956522 32498.873 27876.1245454546 29819.0390384616 36911.4795 1983.3975982666 1670.87450408936 723.519999999998 1940.2087097168 1126.59049987793 3378.96251446268 66578.9615 109911.736909091 54888.3511764705 69657.882 68997.559076923 70028.6132105264 164 6 48 TRUE TRUE 2 score{0.9388}adduct{(M+H-H2O)+}name{Pimelic acid}labid{S0166};score{0.9094}adduct{(M+H-H2O)+}name{3-Methyladipic acid}labid{S0149} 2 score{0.9321}adduct{(M+H-H2O)+}name{Pimelic acid}labid{S0166};score{0.9022}adduct{(M+H-H2O)+}name{3-Methyladipic acid}labid{S0149} 1 2 Pimelic acid;3-Methyladipic acid HMDB00857;HMDB00555 Lipids and lipid-like molecules;Lipids and lipid-like molecules C02656;- 111-16-0;3058-1-3 385;6999745 0 - - 0 - -
M143T243 0.231058902974686 0.00273531042738553 0.00216450216450216 0.00726009383833266 0.00565386624040257 1 1 1 1.07526966538805 Sc:Vv 0.179790558084723 0.181000860780174 down 849 M143T243 143.072080314552 143.067300230489 143.082092312109 243.132 237.504 255.007 25 20 10594 17217.7875 14075.2044 16676.58 60779.1030000001 36938.373 55994.6961538461 19270.5622857143 17199.9432280167 11230.9040454545 20815.08748 16202.8462631226 13409.8888 17609.4031034483 16719.0771546797 9160.44470588236 2899.42079999999 19167.5986 29279.2242857143 8320.93941824777 23397.0326086957 9677.03571428573 3289.38899999999 11535.4483333333 18094.83425 8830.35782051086 10408.928 [M+H]+ 142.063 62 5 366 TRUE TRUE 0 0 1 0 - - - - - - 3 homofuraneol;methoxyfuraneol (keto form);methoxyfuraneol (enol form) CPD-10201;CPD-10213;CPD-10214 1 4-Oxocyclohexanecarboxylate C03767
M143T277 0.0912335343573995 7.52379987306458e-05 0.00216450216450216 0.000481636069898481 0.00565386624040257 1 1 1 1.64640431893527 Sc:Vv 0.592075037126902 0.0900674524267889 down 840 M143T277 143.017891942709 143.017042232176 143.018669220753 277.0815 260.358 279.254 16 15 5810 37331.60375 14182.1964210526 16760.0972941176 23541.5702727273 24825.6812068966 25395.5898 13089.03388 7472.5375328064 6877.86701660156 6851.86627451579 8323.74639892578 14352.4722480774 25196.7918292683 24985.2065217391 22982.6713076924 13979.304 1914.27200000003 24586.0601666666 24482.3651851852 16999.2582 5916.4428062439 4944.42366849459 3085.94894300188 11248.2736842105 3294.04737345378 13386.7602914663 [M+CH3COO+2H]+ 81.9893 [M+CH3COO+2H]+ 81.9893 45 1 94 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M143T302 0.26451761477776 0.000117201964583187 0.00216450216450216 0.000661246686102518 0.00565386624040257 1 1 1 1.17033843550433 Sc:Vv 0.321783725924521 3.26871039199221e-08 down 845 M143T302 143.061394576329 143.060358895873 143.061858060326 302.03 299.551 305.427 26 26 4443 11057.3437333333 23204.8988235294 19460.6015 18791.9139 16281.4058333333 17151.9998181818 5711.376 8564.44977777781 10783.8133333334 10710.6048 10349.1288888889 14707.5674117647 15754.0528181818 15427.4895238095 17257.5410526315 12744.5333333334 14299.3536190476 16375.3694444445 17798.4542105263 17001.0337777778 9225.22499999997 5514.73 5727.88615384616 9102.46857142861 12314.8386666666 8171.73 [M+H]+ 142.05 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M144T111 0.163409025953141 0.000933258213937656 0.00865800865800866 0.003151153595998 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.31521703156887 Sc:Vv 0.312205192969844 1.57047953095337e-09 down 868 M144T111 144.064977474553 144.064303698461 144.065388277766 111.3325 106.032 118.787 20 20 114887 113440.032631579 212434.450058824 126030.200020926 451549.631 356754.24915 332746.5435 267885.2138 282833.5835 288070.3476 295938.082 279996.919090909 297520.058 273298.6475 58475.2466666667 424878.0624 211460.855 56565.5945454545 333465.597473684 587304.108 404932.4573 24563.0242122303 17993.4649830868 11091.0389637194 14723.0786590576 12283.7729797363 62219.19 [M+H]+ 143.057 130 15 167 TRUE FALSE 1 score{0.8323}adduct{(M+CH3CN+H)+}name{Acetoacetic acid}labid{L0406} 0 1 1 Acetoacetic acid HMDB00060 Organic acids and derivatives C00164 541-50-4 96 0 - - 1 2-Hydroxymethylclavam C17357
M144T129 0.114356974612623 0.000520769437803129 0.00216450216450216 0.00200415262856019 0.00565386624040257 1 1 1 1.53713150221911 Sc:Vv 0.488860382496687 0.206446321556398 down 871 M144T129 144.064543694683 144.064108673202 144.06549335796 129.3205 124.94 135.172 14 13 145156 211062.544571616 100358.7772 370145.939227273 232684.777733333 237315.561482759 286538.268666667 107948.57156 57435.3386666666 101418.26 107364.223646545 117815.404656546 146314.089798854 136998.329111328 264881.8445 54582.4353138606 30409.1570810171 768665.832199999 142444.932347107 86501.9364940502 65901.5468 110242.214761905 163364.11365 25711.2355767612 23846.604162852 23634.6145294189 24924.8481750488 122 21 126 TRUE FALSE 1 score{0.8283}adduct{(M+CH3CN+H)+}name{Acetoacetic acid}labid{L0406} 0 1 1 Acetoacetic acid HMDB00060 Organic acids and derivatives C00164 541-50-4 96 4 phloroglucinol;triacetate lactone;2-oxohexa-4,5-cyclopropyl-5-enoate;4-hydroxy-5-methyl-2-methylene-3(2H)-furanone CPD-16;CPD-6862;CPD-9735;CPD-10205 8 2-Hydroxymethylclavam;1,2,3-Trihydroxybenzene;Phloroglucinol;Triacetate;Benzene-1,2,4-triol;5-Hydroxymethyl-2-furaldehyde;Maltol;4-Hydroxy-5-methyl-2-methylenefuran-3(2H)-one C17357;C01108;C02183;C02752;C02814;C11101;C11918;C20718
M144T137 0.0704753963307814 0.00371145713639228 0.00216450216450216 0.00926445892835753 0.00565386624040257 1 1 1 1.27302555515259 Sc:Vv 1.43318305267555 2.69488026914168e-08 down 878 M144T137 144.100923651431 144.099914541413 144.102009090179 136.75 126.204 156.06 25 22 13910 30545.424 16326.8965517241 19242.516 164457.188201378 188603.958028859 22989.1739393939 95886.7901599999 9847.05685714286 8964.18804000001 12867.951875 11248.1696428571 8734.44400000001 9897.9075 8646.58654545454 5031.55152941176 6279.49825000001 6841.49395238095 107904.220738729 564.278200000001 8825.55692307691 9040.82590625001 10215.6139285714 8291.65211428571 2648.33610714286 8703.53526315789 9138.48339130435 [M+CH3COO+2H]+ 83.0735 [M+Na]+ 121.115 [M+H]+ 143.097 13 16 114 TRUE TRUE 0 0 1 0 - - - - - - 1 2-methylbutanenitrile CPD-10275 2 Piperideine;2-Methyl-1-pyrroline C06181;C20808
M144T224 302.382115943383 4.63749573104547e-05 0.00216450216450216 0.000347959808239713 0.00565386624040257 1 1 1 2.49821339532871 Sc:Vv 0.248665896316253 0.117244618002074 up 858 M144T224 143.630975843441 143.626672656963 143.633413506971 224.2995 212.093 228.494 14 14 5468 157.758871078491 13.2099861476732 21.2260784912109 307.982090541295 17.5423812866211 19.7265930175781 9285.95700000001 8002.69292307693 9878.29274999999 11320.529047619 7848.08689655174 9209.7561111111 7538.95871052632 4127.48125 46.5439331054688 0 23.4320322672526 0 54.410400390625 42.5359019403872 28241.9206666667 30839.7375 13787.466 22930.285 22798.3341176471 13988.912 174 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M144T227 61.6924057352269 0.000389322988654988 0.00216450216450216 0.00160888238229058 0.00565386624040257 1 1 1 1.55692996237543 Sc:Vv 0.135196227327757 7.9767694718232e-09 up 873 M144T227 144.080141048185 144.079340586975 144.080981747061 226.931 213.303 241.961 28 21 1459452 9994.97446808511 9933.56918398539 11520.2316666667 104008.544526316 20494.6823529412 20565.2187 2837771.8593913 3098846.67793103 2957966.2525 3170559.735 3000292.785 2453807.25 3885671.27142857 3118811.005625 4954.84904261998 5611.62473144531 14993.7953636364 9001.07727272728 3095.80532836914 8876.12849108378 6151457.9715 9408584.17173914 349801.594184211 6221898.5195238 532131.721212121 566076.806071429 [62][M]+ [M+H]+ 143.073 11 20 3986 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 2-Naphthylamine;1-Naphthylamine C02227;C14790
M144T259_1 0.33061805828784 0.000359045902042932 0.00216450216450216 0.00151572806833707 0.00565386624040257 1 1 1 1.04639876398305 Sc:Vv 0.176812850900335 0.108043001371908 down 863 M144T259_1 144.064600680351 144.064036763762 144.065252227628 258.955 237.282 262.26 37 26 38375 439011.883944444 553875.240361446 430194.439999999 316826.534357143 507710.330480769 303707.209793104 347642.96 323353.778689655 345589.814523809 326743.395282051 311202.53865 299402.839578947 313654.367142857 169987.526857143 274920.423555555 244514.17472973 388216.735744681 418446.612740741 336930.381538462 277960.1205 207193.801857143 225904.432368421 86537.9026363635 143072.101983051 113528.497302326 64231.5375238096 [M+H-2H2O]+ 179.08 63 21 138 TRUE FALSE 1 score{0.9621}adduct{(M+CH3CN+H)+}name{Acetoacetic acid}labid{L0406} 0 1 1 Acetoacetic acid HMDB00060 Organic acids and derivatives C00164 541-50-4 96 0 - - 14 D-Glucosamine;1-Amino-1-deoxy-scyllo-inositol;D-Galactosamine;D-Mannosamine;Nojirimycin;beta-D-Glucosamine;Kanosamine;neo-Inosamine-2;L-Altrosamine;D-Allosamine;D-Gulosamine;L-Idosamine;D-Talosamine;7-Aminomethyl-7-carbaguanine C00329;C01214;C02262;C03570;C06763;C08349;C12212;C17578;C21035;C21038;C21048;C21051;C21060;C16675
M144T259_2 0.140579860154609 4.35333245155439e-05 0.00216450216450216 0.000334305222945297 0.00565386624040257 1 1 1 1.35742438560139 Sc:Vv 0.0674135861952196 0.0641605082365295 down 879 M144T259_2 144.112286037437 144.111646550808 144.113208836957 259.116 252.472 263.529 25 25 50650 69061.7364705881 112500.912631579 174663.03375 82077.1500000002 44970.1466470587 74407.968631579 54316.8905263158 58114.0458947369 62108.3775999999 57364.6308947369 58009.045 49852.4193684211 55954.696 52988.60685 33630.1510000001 30588.6987391304 105641.865 71263.4 24543.3818181818 277669.006951583 31348.0172727274 23171.3007407408 8550.91369230769 7464.43928571431 15902.3557894737 15903.1503448276 42 6 219 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M144T286 0.261729403557913 0.00242172751737163 0.00432900432900433 0.00661837527237059 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.06982113643584 Sc:Vv 0.335118610738505 0.0243562535863578 down 875 M144T286 144.101173092895 144.100354851586 144.10185849039 285.8505 282.171 297.746 42 26 46242 110769.0525 54381.7418571427 142034.48984 168948.615789474 67614.3316666667 76501.1799999998 71898.2789473685 53601.0337894735 56950.5493333334 111346.963636364 100473.363043478 46972.402173913 55775.1082608694 85660.1813333333 95319.5440000001 130439.145571429 108663.878 79796.8722352941 80661.9298399999 123230.248275862 55153.2800000001 81537.6833333333 10975.1049473685 22945.6191666667 34174.10612 33399.8526315789 [M+Na]+ 121.111 103 15 177 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M144T302 0.299326579880415 9.08045714520856e-06 0.00216450216450216 0.000117446572779117 0.00565386624040257 1 1 1 1.12212209074516 Sc:Vv 0.153647093124885 0.0445970559135136 down 864 M144T302 144.062698014925 144.062268562707 144.063099436085 302.164 299.551 306.085 26 26 38047 254015.036958333 339915.600500001 461323.957846153 386491.52 284678.878862069 317597.85725 169074.941045454 195815.49883871 175402.932272727 217419.8610625 226455.5338 243357.870206897 230447.548545455 245423.1 250744.389913043 278705.138571429 241256.522318181 264522.897250001 296136.532758621 243391.259896552 156190.6948 121062.312105263 99366.8214499998 144772.93 139474.0173 123759.3309 [60][M]+ 17 15 180 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tromethamine C07182
M144T348 0.0921157195803572 0.00133670938951222 0.00216450216450216 0.0041602804496103 0.00565386624040257 1 1 1 1.58544953933641 Sc:Vv 0.0866667274325214 0.0823412285907937 down 861 M144T348 144.046782777784 144.04525493098 144.047681889869 348.2705 345.462 357.936 26 25 16404 60962.3681860466 74851.8728571428 53230.0319999999 81855.4714999999 97044.3100000001 113788.253333333 72746.8660000002 63524.8610526315 56986.2101052631 66689.8304210527 55196.7639375001 56692.957894737 64137.8499999999 56066.2341176472 56466.27 39706.2781578947 78069.8973235294 80341.5794318181 105251.144608696 62652.4799999999 9797.34571428573 6116.42687500002 14914.3633333333 838.762711297898 11850.4594285714 11976.5610526316 [M+Na]+ 121.06 72 12 67 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M144T38_2 0.131968132184559 0.00935771527907599 0.00432900432900433 0.0196778140826501 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.10290949822169 Sc:Vv 0.0566440503663101 0.0556079775109532 down 866 M144T38_2 144.064414482566 144.061641302802 144.066099793778 38.4615 36.238 52.648 26 25 72224 14374.4533333333 10035.0250714286 9066.62939583333 111785.442352941 62205.927 58194.6777777778 38238.0826666667 36567.641 32253.1148571429 36865.8733333333 33117.7911428571 36685.7942857143 32320.567125 34124.4817777778 36654.9661111111 30996.8397692308 104688.362666667 27347.1023529412 73403.8140000001 70534.4823529412 8464.4479 7414.04842105263 1841.53846153846 10301.4845862069 4198.95337037037 13697.281435453 [61][M]+ [M+Na]+ 121.079 8 8 195 TRUE FALSE 1 score{0.8316}adduct{(M+CH3CN+H)+}name{Acetoacetic acid}labid{L0406} 0 1 1 Acetoacetic acid HMDB00060 Organic acids and derivatives C00164 541-50-4 96 4 phloroglucinol;triacetate lactone;2-oxohexa-4,5-cyclopropyl-5-enoate;4-hydroxy-5-methyl-2-methylene-3(2H)-furanone CPD-16;CPD-6862;CPD-9735;CPD-10205 8 2-Hydroxymethylclavam;1,2,3-Trihydroxybenzene;Phloroglucinol;Triacetate;Benzene-1,2,4-triol;5-Hydroxymethyl-2-furaldehyde;Maltol;4-Hydroxy-5-methyl-2-methylenefuran-3(2H)-one C17357;C01108;C02183;C02752;C02814;C11101;C11918;C20718
M144T505 0.0984430041334183 0.000937967610184121 0.00216450216450216 0.00316251367735438 0.00565386624040257 1 1 1 1.72016279458275 Sc:Vv 0.186309051364173 1.94018115733053e-08 down 880 M144T505 144.112182353674 144.111482710422 144.121266807317 505.333 502.947 526.209 27 25 3019 14664.3065344828 8156.90182352942 15585.9907462686 16380.988875 12741.3024782609 16590.3874285714 12965.3027058824 11799.0057391305 10163.5396363636 13761.4221333333 12575.85744 9477.42000000003 15347.3756875 8647.974 12665.7735135135 10271.4355 15150.847 10067.0761818182 8729.72142857141 7205.17999999998 2294.72249999998 1815.71282857143 474.736500000004 626.115000000007 8236.86583496094 598.064400000003 84 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M144T70 0.17797496654937 0.00200108665336679 0.00216450216450216 0.0057062274517665 0.00565386624040257 1 1 1 1.11590956238489 Sc:Vv 0.348786171089992 7.78687069506925e-08 down 877 M144T70 144.101077233573 144.099998811297 144.10153714961 69.771 54.267 83.284 29 23 67177 277709.5368 127802.967 141880.531157895 97603.3836206897 80274.4663157895 285637.700622222 65230.0077419355 62780.1387096774 123297.678409091 90287.0050645161 118809.275454545 120626.709428571 45424.0302352941 116684.2053125 70877.9992777778 27335.0669411765 83206.4296 367795.834408602 43242.5354594595 207847.660714286 15877.1964265303 2855.51876923077 16973.1563693776 23820.221475 14199.3560498212 7144.336 48 16 586 TRUE FALSE 0 0 1 0 - - - - - - 2 N3-methylcytosine;methyl-1,4-benzoquinol N3-METHYLCYTOSINE;CPD0-1157 4 (E)-4-(Trimethylammonio)but-2-enoate;Stachydrine;Toluene-cis-dihydrodiol;1-Cyclohexenecarboxylic C04114;C10172;C04592;C12101
M145T226 29.104371894766 0.00390802819797412 0.00216450216450216 0.00965875289543446 0.00565386624040257 1 1 1 1.28080911902101 Sc:Vv 0.148184691244428 9.07187121908933e-09 up 899 M145T226 145.083138704148 145.071147727103 145.083668713195 226.332 213.303 243.802 23 18 173677 8335.97445972149 6887.8083404541 8602.36279805501 11999.3868947368 1818.9 5481.77478260869 313629.058217391 327925.7865 360167.284965517 411163.055172414 354407.04409091 288429.69 432477.125133333 391733.722857143 4499.8806254069 4184.98383730934 5063.62458377414 1533.168 1701.74244762602 7364.56265258789 720809.05 1117848.61704546 36751.4901428572 757744.435714285 59338.2793548387 72764.6917878788 [62][M+1]+ 11 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 ammeline CPD-7399 1 Ammeline C08733
M145T302 0.294216752964844 7.83516338627588e-06 0.00216450216450216 0.000106277778826428 0.00565386624040257 1 1 1 1.09530924313678 Sc:Vv 0.262178688251322 0.231359300336019 down 895 M145T302 145.065932296636 145.065016763302 145.066794186261 302.476 299.551 304.725 26 26 4443 20296.9024999999 30678.9786666666 23763.8545500001 24622.847826087 27655.9342115385 20156.24832 19506.851 11387.9489 15143.7407142857 17593.02825 9180.31635000002 16604.5326176471 21553.332952381 19328.6843636363 29044.7664324324 23485.0833333333 21154.9081304348 22796.1786956522 20387.7903636363 29132.3030714286 16378.4208 7685.15999999996 9577.77999999999 12601.633 11377.0849999999 16005.8697297297 [60][M+1]+ 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 1-naphthol;2-naphthol NAPHTHOL;CPD-8131 4 2-Naphthol;1-Naphthol;(1R,2S)-Naphthalene;(1S,2R)-Naphthalene C11713;C11714;C14786;C14787
M145T34 7.01940877986585 0.000104297637346611 0.00216450216450216 0.000608851699247319 0.00565386624040257 1 1 1 1.45930562291709 Sc:Vv 0.339776915727001 0.199653429253711 up 901 M145T34 145.100246638086 145.098920119952 145.101455503053 33.8555 30.617 42.563 28 25 8885 5542.72130769231 8629.19834693878 3198.91733333333 7625.70657894737 7253.60210526316 14551.5181433636 34583.458 35554.2085853659 17466.701 19589.2376 26359.6638461538 14144.3249090909 18683.4083333333 17253.753 3554.88583333333 10022.671 10468.7897727273 8426.78666666667 7769.95476190476 7475.47723529412 81832.3312258065 89327.5114426229 70462.048969697 58711.0171428571 58502.6 54545.2662857143 [M+Na]+ 122.109 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M145T374 6.4282272042754 0.00494293844670201 0.00216450216450216 0.0116718472219071 0.00565386624040257 1 1 1 1.35950405620726 Sc:Vv 0.0414859618348167 0.040117437563356 up 892 M145T374 145.04888620192 145.048371552872 145.06111901626 373.5695 370.516 387.427 26 23 36880 26215.6703940944 7011.40599999999 61370.9324999999 1731.35550000002 20319.71455 24171.3541523326 120798.251217392 127946.055454545 113868.190227273 125092.869090909 124826.641428572 113627.973333333 116716.590142857 115769.194285714 14048.6200465116 35196.1722702703 21800.8280000001 23825.5207519531 10567.7741785714 11933.8266666667 129351.867909091 89609.0133333335 190741.358739131 274603.085366667 231415.9375 207092.867800001 [M+K]+ 106.081 3 1 121 TRUE TRUE 2 score{0.9139}adduct{(M+H-2H2O)+}name{D-Mannose}labid{S0138};score{0.8503}adduct{(2M+H)+}name{Pyruvaldehyde}labid{L0281} 0 1 2 D-Mannose;Pyruvaldehyde HMDB00169;HMDB01167 Organooxygen compounds;Organooxygen compounds C00159;C00546 3458-28-4;78-98-8 18950;880 0 - - 0 - -
M145T510 6.76467348163852 0.00015552407767232 0.00216450216450216 0.000818485488448286 0.00565386624040257 1 1 1 1.41045847208613 Sc:Vv 0.134592695502659 0.134935583758269 up 888 M145T510 145.006754491559 145.004372706551 145.007587366268 509.938 499.109 514.467 25 24 5042 2198.54615384615 5930.75384615383 2948.01388888887 3435.97754545456 1897.80179999999 7407.41153492647 17659.6945 24025.8129230769 23498.64 23899.9907894736 25766.7113043477 18744.5077894737 21483.7674545454 23383.8252173914 5110.37057142859 4421.51057142854 6349.28123076921 4081.03699999997 7521.8059624566 4111.3344 50394.5374117648 49086.3789473683 27490.276 35473.51775 29749.4476363637 30088.72352 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M146T161 5.2140327320918 0.00153843898132473 0.00216450216450216 0.0046162300452648 0.00565386624040257 1 1 1 1.01097311206582 Sc:Vv 0.387019654861867 8.11272811945704e-08 up 914 M146T161 146.059326525886 146.053764755454 146.059755837519 160.5645 138.189 173.442 28 20 35850 21338.5076666667 54970.4729368421 30522.948 26588.8851666667 42885.5389772727 15418.8941134983 38280.3564 46569.2115789475 91247.4561269841 50230.3229999999 58105.6388181819 78792.2256774194 42295.05 98676.5167536232 9980.99103240967 10416.6901190973 11693.1437508078 9829.25241727607 1084.6748 9209.15423029119 51547.9412903226 54364.4819649123 118721.705882353 79137.8778571429 427321.950206896 150283.350307692 33 10 154 TRUE FALSE 0 0 1 0 - - - - - - 2 indole-3-carboxaldehyde;8-hydroxyquinoline INDOLE-3-CARBOXALDEHYDE;8-HYDROXYQUINOLINE 7 3-Methyleneoxindole;Isocarbostyril;Quinolin-2-ol;4-Hydroxyquinoline;2(1H)-Quinolinone;Indole-3-carboxaldehyde;8-Hydroxyquinoline C02796;C06324;C06338;C06343;C06415;C08493;C19434
M146T225 10.6672784930704 2.50401538983645e-09 0.00216450216450216 9.49668030267972e-07 0.00565386624040257 1 1 1 1.4400748417429 Sc:Vv 0.170602915449571 0.168692822801269 up 921 M146T225 146.086468679246 146.079503862005 146.087097667195 225.131 213.303 241.092 19 19 10936 2750.48192196801 2306.58376464844 2722.69066387674 3229.98758823529 3771.19052631579 2989.896 17882.9317333333 17798.4171428572 23740.1616666667 22697.105 22406.0304761905 13955.6083333333 19467.1625769231 19532.75 1669.43290441176 1617.3411434398 2240.34995652174 1530.31162261963 1630.848 2418.14767684937 41160.0321 59487.15685 29447.1760526316 37514.2231578947 38575.1428571429 35432.9625625 199 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M146T275 0.228214055805046 0.00361741245173439 0.0151515151515152 0.00907401711010055 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.11089600232079 Sc:Vv 0.290726244098416 0.0921784746443589 down 913 M146T275 146.059065482875 146.051898966464 146.059467481476 274.5265 270.167 286.082 16 15 81079 78193.5294471154 84021.0148461537 79313.8934545458 346883.0625 124546.38524882 211289.624999999 83270.6308333333 91079.7299999999 93173.801541842 165105.28 131319.049734262 81051.6262207031 82995.2961848332 107024.916567289 102600.770727273 91926.1578572591 154325.0908 17113.0078571429 56573.6792499997 202192.133538461 13171.827 43616.8762488732 21742.0537499999 118035.008 18504.8198547363 33065.439339774 [64][M]+ [M+3Na-2H]+ 79.1032 [M+H]+ 145.058 15 5 200 TRUE TRUE 0 0 1 0 - - - - - - 2 indole-3-carboxaldehyde;8-hydroxyquinoline INDOLE-3-CARBOXALDEHYDE;8-HYDROXYQUINOLINE 7 3-Methyleneoxindole;Isocarbostyril;Quinolin-2-ol;4-Hydroxyquinoline;2(1H)-Quinolinone;Indole-3-carboxaldehyde;8-Hydroxyquinoline C02796;C06324;C06338;C06343;C06415;C08493;C19434
M146T309 0.139687463061354 0.000723463289458809 0.00216450216450216 0.00258769634748014 0.00565386624040257 1 1 1 1.46129506144518 Sc:Vv 0.635563489486722 0.0781270477944405 down 909 M146T309 146.022366528356 146.021026049902 146.027200258619 309.354 307.089 318.024 17 17 5678 18329.3152941176 26980.9163636364 13932.0673684211 24002.4147576226 32934.7046367939 21699.0516 49403.7544528301 25844.847125 16566.24896 14954.3755681818 7946.99866666666 24510.5415414663 35103.1156 5305.59961759127 25152.1948101337 7839.07 32012.8898 25155.2152380953 33279.9618297872 32224.68342 33896.3635897436 11423.7267995981 4505.9495708759 1493.85999999999 1792.79598094799 5502.88580087515 [M+2Na-H]+ 101.045 [M+K]+ 107.055 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M146T34 0.10451357854655 1.25475247664173e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 1.51871277062805 Sc:Vv 0.114046492536197 0.101554201156911 down 923 M146T34 146.116579466405 146.104846911359 146.117518868288 34.004 32.438 46.375 27 25 23949 36918.4896 18924.4583076923 42152.5964117647 15275.1071428571 32371.955 40518.0225 24131.0952857143 21091.5152666667 17443.8352916667 21040.7371428571 17903.3801904762 19727.325 16258.2214285714 18676.1507142857 20203.8515789474 10076.3 19128.06 58706.0974358974 10362.540877193 29978.9544444444 2744.42354545455 3257.0752 3717.08415384615 5853.792 4879.99606792743 2599.06345454546 34 4 137 TRUE FALSE 0 0 1 0 - - - - - - 1 4-guanidinobutyramide 4-GUANIDO-BUTYRAMIDE 7 Ethyl;Cyclohexane-1-carboxylate;Butyl;1-Oxa-2-oxo-3-methylcycloheptane;3-Isopropyl-3-butenoic;alpha-EMGBL;beta-EMGBL C08487;C09822;C10921;C10976;C11950;C13714;C13717
M146T363 0.21079956692293 0.00818660899438512 0.00216450216450216 0.0176378893067594 0.00565386624040257 1 1 1 1.24571770307341 Sc:Vv 0.0572008415208192 0.05476342892586 down 918 M146T363 146.080433748473 146.078544805946 146.081256067493 362.7215 359.501 368.504 22 22 183629 315020.389421052 155344.005631579 368400.189473684 567766.413473685 376320.535884616 493165.32352941 265885.193000001 267399.411666667 270939.554052632 274233.64 240260.184210526 239938.51 280476.750263157 261731.366000001 236972.443619047 178427.444263158 441756.21631579 723157.807894735 549476.952631581 453910.484210527 221094.475507948 14200.535 170403.906504313 20368.3391999999 123994.551961263 89104.0078125 [66][M]+ 51 21 469 TRUE FALSE 0 0 1 0 - - - - - - 4 4-hydroxy-2,5-dimethyl-3(2H)-furanone;furaneol (enol form);2-dehydropantolactone;(2Z,4Z)-2-hydroxyhexa-2,4-dienoate CPD-10198;CPD-10211;2-DEHYDROPANTOYL-LACTONE;CPD-13712 12 4-Acetamidobutanoate;6-Amino-2-oxohexanoate;(S)-5-Amino-3-oxohexanoic;L-2-Aminoadipate;2-Amino-5-oxohexanoate;Dihydro-4,4-dimethyl-2,3-furandione;Dihydrophloroglucinol;(4E)-2-Oxohexenoic;2-Hydroxy-cis-hex-2,4-dienoate;(2Z,4Z)-2-Hydroxyhexa-2,4-dienoate;5-Hydroxymethylfurfuryl;4-Hydroxy-2,5-dimethylfuran-3(2H)-one C02946;C03239;C03656;C04076;C05825;C01125;C06719;C06761;C11354;C20240;C20443;C20717
M146T371 7.57879613919732 0.000617333224449917 0.00216450216450216 0.00229465277263916 0.00565386624040257 1 1 1 1.4994973788159 Sc:Vv 0.14137571354019 0.0197588895642868 up 917 M146T371 146.059182999649 146.058549091288 146.062776989333 371.391 367.377 380.398 19 17 78920 6383.40249999999 23163.7812212776 42939.5932922363 5362.43961538461 19944.6325206757 13686.400125 75763.0092500001 94052.1168749999 99042.6306666667 112875.8918125 102264.333333333 93393.3875 107764.850055556 114214.55815 27674.7123156096 18905.1883560984 44003.3358872357 61237.4331018785 103824.951700846 24341.4630055147 213288.9159375 201573.9256 203269.701666667 166443.494736842 312800.055263158 214307.755105263 [65][M]+ [M+K]+ 107.102 3 10 249 TRUE FALSE 0 0 1 0 - - - - - - 2 indole-3-carboxaldehyde;8-hydroxyquinoline INDOLE-3-CARBOXALDEHYDE;8-HYDROXYQUINOLINE 7 3-Methyleneoxindole;Isocarbostyril;Quinolin-2-ol;4-Hydroxyquinoline;2(1H)-Quinolinone;Indole-3-carboxaldehyde;8-Hydroxyquinoline C02796;C06324;C06338;C06343;C06415;C08493;C19434
M146T382 0.0206044064011956 2.77492678540295e-07 0.00216450216450216 1.17566205944097e-05 0.00565386624040257 1 1 1 2.02700352087634 Sc:Vv 0.0487150050109702 3.04563950376575e-09 down 922 M146T382 146.116918907429 146.11602673944 146.117327613317 381.9215 378.708 385.504 26 26 309060 1373829.8745 263620.208700001 976500.448000004 1089764.5905 695232.878250001 770640.039 530228.477300001 499030.77835 491153.743849999 516330.819 496686.515249999 444442.11 469978.204210526 456453.4547 463291.935050001 748454.405500002 817548.027450001 593487.522000002 378300.011999999 389685.564 45725.900235294 34767.0106875 20717.775 9837.66187499996 10855.9411764706 25023.6373333333 [67][M]+ [M+CH3COO+2H]+ 85.0912 23 19 379 TRUE FALSE 1 score{0.9799}adduct{(M+H)+}name{Acetylcholine}labid{L0265} 1 score{0.948}adduct{(M+H)+}name{Acetylcholine}labid{L0265} 1 1 Acetylcholine HMDB00895 Organonitrogen compounds C01996 51-84-3 187 1 4-guanidinobutyramide 4-GUANIDO-BUTYRAMIDE 7 Ethyl;Cyclohexane-1-carboxylate;Butyl;1-Oxa-2-oxo-3-methylcycloheptane;3-Isopropyl-3-butenoic;alpha-EMGBL;beta-EMGBL C08487;C09822;C10921;C10976;C11950;C13714;C13717
M146T391 6.62291517138544 2.36689349272582e-07 0.00216450216450216 1.09557349582588e-05 0.00565386624040257 1 1 1 1.37501442220705 Sc:Vv 0.186805006733773 0.175126888567444 up 911 M146T391 146.044040172058 146.043419122954 146.049594747305 391.006 388.228 400.284 14 14 2942 2009.50525620404 854.254490902549 1065.47853088379 1385.29089355469 1014.55885714286 1281.30506388346 3882.86220000001 5706.28785027398 5459.90858823529 7399.06482352941 5656.9393454159 5505.86849999999 6827.02800000002 5590.12391304347 970.827806260851 2049.0823703342 1040.96157836914 1620.98278166118 1167.00959014893 2053.64444444443 13576.4427777778 11846.6035714286 12674.2028947368 9251.87306666668 11680.74 10363.52 95 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 2-hydroxy-5-oxoproline;2-oxoglutaramate CPD-16876;2-KETO-GLUTARAMATE 2 2-Oxoglutaramate;4-Oxoglutaramate C00940;C05572
M147T184 17.4308801397564 0.000161539928943687 0.00216450216450216 0.000839993341260917 0.00565386624040257 1 1 1 1.68149008821936 Sc:Vv 0.206315439754388 0.206910452732551 up 932 M147T184 147.043257846275 147.04268627598 147.04384454373 184.0235 182.38 199.135 16 14 43002 8167.60164148667 8026.18118667603 11600.7731789037 8340.48627689906 7763.28925882975 6479.4341208718 93811.2715517241 102323.713452381 102282.9639375 53851.4766 119701.969230769 105997.58288 87280.8445882353 88363.5171428571 45352.6421173096 67402.0267870673 22878.00516168 22046.4834960938 16020.9213094076 80774.5430356539 51631.2249130434 97085.4028846154 229928.468421053 240444.746666667 237210.648888889 276176.64444 167 11 191 TRUE FALSE 2 score{0.9002}adduct{(M+H-H2O)+}name{trans-3-Hydroxycinnamic acid}labid{n00503};score{0.8959}adduct{(M+H-H2O)+}name{4-Hydroxycinnamic acid}labid{L0258} 2 score{0.9}adduct{(M+H-H2O)+}name{trans-3-Hydroxycinnamic acid}labid{n00503};score{0.8958}adduct{(M+H-H2O)+}name{4-Hydroxycinnamic acid}labid{L0258} 1 2 trans-3-Hydroxycinnamic acid;4-Hydroxycinnamic acid HMDB01713;HMDB02035 Phenylpropanoids and polyketides;Phenylpropanoids and polyketides C12621;C00811 588-30-7;7400-08-0 637541;637542 1 coumarin COUMARIN 1 Coumarin C05851
M147T255 0.101854878095087 0.00116944810432236 0.00216450216450216 0.00374026152407997 0.00565386624040257 1 1 1 1.27757917910194 Sc:Vv 0.440318287417376 0.252441668257183 down 926 M147T255 146.615908993898 146.612183715436 146.62017732364 254.561 249.804 261.391 17 16 4097 9982.64399999998 1661.72916666667 11408.7784210526 2099.20578947368 3107.00000000001 1588.60471725464 4357.10083333334 5786.5524040671 7519.02025 2851.76568750001 4600.81585 2182.30833333333 2269.09133333333 6077.00571428572 8358.312 24955.7455121209 1582.14064705882 1704.88284683228 6167.59578947368 5643.53367973776 351.684642118566 1028.44213149127 1727.57142857142 432.237973022461 546.057030125668 292.697308858236 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M147T277 0.10488050330974 0.000243800054752435 0.00216450216450216 0.00113564074632503 0.00565386624040257 1 1 1 1.52733091090226 Sc:Vv 0.788462020671599 0.277819268241261 down 931 M147T277 147.038998846017 147.037731997375 147.046650456609 277.363 272.084 296.793 18 17 9944 37817.0615833334 14170.14165 20819.2828421052 29335.2882352941 21954.7017647059 25049.5880952381 5991.22912499999 9266.7735426161 11241.3712982178 4219.8 8727.79928571429 20669.1689129998 30479.6620381673 38081.6278888889 73512.8227586207 25481.9924163818 17810.6146060719 32531.9974212646 26536.8064761905 139975.537241379 9582.27135909231 8185.53217569987 2402.8652 16313.12425 4404.56636842104 16385.3658095238 45 12 123 TRUE TRUE 0 0 1 0 - - - - - - 1 (Z)-3-ureidoacrylate peracid CPD0-2338 3 5-N-Methyloxaluric;3-Oxo-3-ureidopropanoate;(Z)-3-Ureidoacrylate C11117;C15607;C20231
M147T33 5.47970010730627 2.29191464350249e-06 0.00216450216450216 4.82903950961626e-05 0.00565386624040257 1 1 1 1.3103342532834 Sc:Vv 0.506988273382131 2.25352287508451e-08 up 948 M147T33 147.079612532509 147.078821796381 147.080521766954 32.629 30.769 43.213 26 24 5810 7678.41470588235 12849.10425 8758.18972222222 13124.7864583333 15470.005787234 12838.8868235294 9646.3045 8679.41169230769 8636.06047058823 18102.8176 27210.5967456055 27770.1280343192 10658.97625 16961.8447058824 22071.9214074074 17073.6999310345 13743.6533333333 29556.8106122449 22339.044 11616.1176666667 25467.3582608696 28495.49925 34490.1103448276 33399.9224642857 16721.9382352941 30528.4866666667 [M+H]+ 146.068 2 1 102 TRUE TRUE 3 score{1}adduct{(M+H)+}name{Ala-Gly}labid{n00339};score{0.9924}adduct{(M+H-H2O)+}name{Benzeneacetic acid, .alpha.-ethyl-}labid{n00501};score{0.9528}adduct{(M+NH4)+}name{L-Pyroglutamic acid}labid{S0010} 0 1 3 Ala-Gly;Benzeneacetic acid, .alpha.-ethyl-;L-Pyroglutamic acid HMDB06899;-;HMDB00267 Organic acids and derivatives;-;Organic acids and derivatives -;-;C01879 687-69-4;-;98-79-3 79094;-;7405 1 (R)-3-ureido-isobutanoate 3-UREIDO-ISOBUTYRATE 6 L-Glutamine;Glutamine;D-Glutamine;3-Ureidoisobutyrate;Isoglutamine;(R)-3-Ureidoisobutyrate C00064;C00303;C00819;C05100;C16673;C21029
M147T363 0.26301345792569 0.00115246628475105 0.00216450216450216 0.00370509874482311 0.00565386624040257 1 1 1 1.07625127250617 Sc:Vv 0.0428760856218373 0.0413682012992139 down 949 M147T363 147.083748298502 147.083020510129 147.094497839495 363.007 360.151 364.513 22 22 15078 27347.5125 13147.7753846154 26768.612 46097.2799999999 30560.6364375 40740.2307692305 21086.5611666666 21210.9020588236 20309.8546 19077.7826875 20375.62 18790.3714285714 21068.16 18482.9416666667 18432.5725 13066.0512666667 33160.6272 56296.5 40833.9450000001 36256.7456875 15780.1171757625 16023.7101542155 13046.4090646597 5999.7246469351 8158.1873076923 3466.84545454545 [66][M+1]+ 51 20 2138 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M147T381 0.227297442438235 0.0146902559011642 0.00865800865800866 0.0286138731991364 0.0176845392272772 0.944444444444444 0.75 1 1.19272802911055 Sc:Vv 0.0445001275662192 0.0223353133218963 down 942 M147T381 147.076048962696 147.07567582745 147.076455537305 381.398 379.368 384.098 26 26 828839 2557509.86190476 1774012.81005 1270875.60442857 5605017.38999999 4922529.9292381 3904887.16272727 4018929.20466666 3618173.17904545 3564669.40181818 3512867.39090909 3550019.34514286 3335955.30142857 3421266.80695238 3516051.49090909 4051370.3209091 4398426.53026086 5207790.23333333 3249212.68 5800410.09472728 3950374.44434784 2059525.35285715 2562248.70777272 93511.7992727275 569533.189473685 126065.485 953316.383999999 [69][M]+ [M+NH4]+ 129.043 23 25 2138 TRUE FALSE 2 score{0.9448}adduct{(M+NH4)+}name{L-Pyroglutamic acid}labid{S0010};score{0.8763}adduct{(M+H)+}name{L-Glutamine}labid{S0055} 2 score{0.8443}adduct{(M+NH4)+}name{L-Pyroglutamic acid}labid{S0010};score{0.8287}adduct{(M+H)+}name{L-Glutamine}labid{S0055} 1 2 L-Pyroglutamic acid;L-Glutamine HMDB00267;HMDB00641 Organic acids and derivatives;Organic acids and derivatives C01879;C00064 98-79-3;56-85-9 7405;5961 4 (R)-3-ureido-isobutanoate;1-pyrroline-4-hydroxy-2-carboxylate;5-oxo-L-proline;(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate 3-UREIDO-ISOBUTYRATE;CPD-1128;5-OXOPROLINE;PYRROLINE-HYDROXY-CARBOXYLATE 11 L-Glutamine;Glutamine;D-Glutamine;3-Ureidoisobutyrate;Isoglutamine;(R)-3-Ureidoisobutyrate;4-Oxoproline;Pidolic;5-Oxo-D-proline;L-1-Pyrroline-3-hydroxy-5-carboxylate;1-Pyrroline-4-hydroxy-2-carboxylate C00064;C00303;C00819;C05100;C16673;C21029;C01877;C01879;C02237;C04281;C04282
M147T437 0.17591019569343 0.011265076525526 0.0151515151515152 0.0229856828723723 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.13261453058893 Sc:Vv 0.0987916978651767 0.0848052371713936 down 945 M147T437 147.075701380752 147.074963126289 147.076209736977 437.0455 427.727 440.157 22 21 56646 103812.7335 297803.107069768 24924.832575259 376278.423888889 224162.39415 263589.025714285 132384.367636364 118074.318695652 121912.3321875 118163.08812 118501.9115625 113382.8256 127861.503727273 88529.4775238093 129749.823 116010.855789474 358452.388857143 235598.762233568 272755.892285715 168244.44 97538.4948888887 103078.065904762 14219.1806167603 21001.6249336574 11705.0578950581 38343.4459999999 [M+NH4]+ 129.042 133 12 1042 TRUE TRUE 2 score{0.9223}adduct{(M+NH4)+}name{L-Pyroglutamic acid}labid{S0010};score{0.843}adduct{(M+H)+}name{L-Glutamine}labid{S0055} 1 score{0.8034}adduct{(M+NH4)+}name{L-Pyroglutamic acid}labid{S0010} 1 2 L-Pyroglutamic acid;L-Glutamine HMDB00267;HMDB00641 Organic acids and derivatives;Organic acids and derivatives C01879;C00064 98-79-3;56-85-9 7405;5961 3 1-pyrroline-4-hydroxy-2-carboxylate;5-oxo-L-proline;(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate CPD-1128;5-OXOPROLINE;PYRROLINE-HYDROXY-CARBOXYLATE 5 4-Oxoproline;Pidolic;5-Oxo-D-proline;L-1-Pyrroline-3-hydroxy-5-carboxylate;1-Pyrroline-4-hydroxy-2-carboxylate C01877;C01879;C02237;C04281;C04282
M147T464 10.8877944506277 1.2208203843036e-07 0.00216450216450216 7.67550013810557e-06 0.00565386624040257 1 1 1 1.62112816596493 Sc:Vv 0.329020826428094 0.107692652783067 up 928 M147T464 147.027875352169 147.027196755107 147.029103389881 464.4945 450.778 490.007 18 17 9911 2973.66485786438 3416.07636413574 3608.07917244204 3735.26747058823 4154.0175 2979.7783203125 9007.45571428573 21720.3988571428 20786.5901935484 28144.923875 18709.8839047619 16823.0256666667 19639.7121351351 11324.9233333333 3557.28913043478 14831.8646351207 10150.3427379977 11213.9869022369 6526.62688922882 34073.7196741104 43499.9939999999 58925.1320526316 43313.382 71822.7812 34540.085882353 50381.2571052631 127 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 dehydro-D-arabinono-1,4-lactone;2-oxoglutarate;acetonedicarboxylate;nitrobenzene CPD-1789;2-KETOGLUTARATE;CPD-9778;BENZENE-NO2 5 2-Oxoglutarate;Oxaloacetate;5-Hydroxy-2,4-dioxopentanoate;Methyloxaloacetate;Dehydro-D-arabinono-1,4-lactone C00026;C03716;C05406;C06030;C06316
M148T200 0.0581355761636192 6.61819858527378e-05 0.00216450216450216 0.000441100684620543 0.00565386624040257 1 1 1 1.70043051009508 Sc:Vv 0.13493513836319 0.129491616582358 down 960 M148T200 148.042019173596 148.041626149957 148.042476955821 200.38 193.994 207.32 24 24 124100 191011.22 89765.2465263157 47177.1531578947 205881.022428571 440624.333777778 149295.555 94926.3256666667 82794.5604499999 76610.0624999999 107853.710526316 90132.6241111111 78474.5989473684 70789.1617647059 86135.0760000001 68998.4276470587 12271.4071428571 48281.8049999999 69361.2079999999 72947.4629411765 73231.7640000001 8861.8000625 3125.66142857143 21822.7275085449 15528.3215484619 14837.8992666666 13934.8001818182 [M+Na]+ 125.055 46 8 356 TRUE FALSE 1 score{0.9818}adduct{(M+H-2H2O)+}name{4-Pyridoxic acid}labid{L0127} 0 1 1 4-Pyridoxic acid HMDB00017 Organoheterocyclic compounds C00847 82-82-6 6723 0 - - 0 - -
M148T258 0.149533795735585 0.0114783828116668 0.0151515151515152 0.0233399077683789 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.11398801064247 Sc:Vv 0.236319524138649 1.48353524042381e-08 down 968 M148T258 148.078714060398 148.073661211327 148.084312037369 258.326 232.414 272.852 39 26 35823 120929.532 40139.9428333333 200679.7 42044.2753181818 62070.9354166666 6957.60750000001 59123.9183333333 99859.9567499999 102416.917333333 111238.337 99440.0333333334 55132 93974.0725 91844.5957142856 136140.888 435908.492525 27434.690625 16948.0705263158 82493.3501111113 44270.0895238095 3620.69714285714 13775.3046666667 60166.8987096774 25597.7716666666 16570.7044878049 12319.66 [70][M+1]+ 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (E)-5-(methylthio)pentanaldoxime CPDQT-341 1 5-Methylthiopentanaldoxime C17245
M148T32 0.31345832913227 0.000361284603809897 0.00216450216450216 0.00152353769260867 0.00565386624040257 1 1 1 1.09327517610886 Sc:Vv 0.232844970317373 8.11539637120195e-09 down 976 M148T32 148.111163534363 148.110067762679 148.11973437641 31.823 28.261 44.822 23 21 5961 12341.86 14038.9987179487 12086.8590869565 9531.73 9213.8942 11922.49025 4820.64535 5864.2618125 7466.89657894737 8236.9912173913 8061.45809523809 4313.41166666667 6175.69983333333 6935.76 4405.64 6084.777 6608.24528656006 5862.705 3798.745 8647.13793103449 2538.602 4827.23445454545 4561.44942398071 7985.61842365265 6246.40313148499 7498.31668217977 [M+H-2H2O]+ 183.126 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Acetyltropine;Acetylpseudotropine C12452;C12453
M148T34 0.288913577722779 4.50854107009995e-05 0.00216450216450216 0.000342200886773177 0.00565386624040257 1 1 1 1.08680961507405 Sc:Vv 0.93319687660341 0.181721269221782 down 969 M148T34 148.074688186162 148.073804940443 148.082768866179 34.5 31.822 50.53 17 17 15103 2510.59707692308 2785.314 2092.85836363636 1538.97 4062.50166666667 2550.58266666667 1298.5875 7501.52387078603 18519.8745264326 2962.656 2417.807 1735.65333333333 5655.07720600475 11555.6873464584 1397.77 2451.594 2793.32307692308 2906.54526315789 2213.62977777778 3127.1146 4260.43694117647 6343.90461557562 5019.40064525604 7101.68267076666 4952.3496509552 6681.6410648346 [M+H-H20]+ 165.081 34 3 84 TRUE TRUE 0 0 1 0 - - - - - - 1 S-methyl-L-methionine CPD-397 0 - -
M148T381 0.226705464238184 0.011840871596975 0.00865800865800866 0.0239156721122891 0.0176845392272772 0.944444444444444 0.75 1 1.16538405648204 Sc:Vv 0.0350868450789789 0.0137912502387115 down 971 M148T381 148.078782801255 148.078223610402 148.080636957628 381.398 379.368 392.674 26 25 68275 182444.24 116602.352166667 85319.4631818185 415764.348923077 328968.631578947 285651.1593 259790.760894737 244680.117894737 232780.729263158 226086.4725 239905.524157895 230398.30825 225838.718947368 229286.808944444 287271.717368421 302592.818181818 365657.088636363 233882.448000001 422070.037285713 266902.2948 137925.1357 167562.069105263 10310.7758043077 39035.9288888889 7993.55199999999 58136.9580526316 [69][M+1]+ 23 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (E)-5-(methylthio)pentanaldoxime CPDQT-341 1 5-Methylthiopentanaldoxime C17245
M148T481 5.6295933015758 0.000206833339026561 0.00216450216450216 0.00100526646008072 0.00565386624040257 1 1 1 1.0823904773291 Sc:Vv 0.428775532269978 3.13841447590082e-08 up 959 M148T481 148.023440552542 148.022311268146 148.024757545521 480.852 472.306 505.106 30 25 2858 5333.07468749999 2219.86333333333 3342.62612903226 5362.626 3663.36 1258.24 7010.66881249998 17313.7961052631 26238.48 22445.9417391304 19608.06825 31540.8119215687 27179.328 9549.71590909089 3867.7857142857 2921.87 1313.69192 6212.6964590164 3498.02651977539 1446.37499999998 34670.8558970588 12986.0014117647 17303.867 13419.8032857143 10169.3180952381 27500.5317407407 [M+K]+ 109.063 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Brunfelsamidine C10133
M148T55 0.0665272272066506 0.000449453138761394 0.00216450216450216 0.00179065420278472 0.00565386624040257 1 1 1 1.62489469378114 Sc:Vv 0.152032137454615 0.0916829699565584 down 961 M148T55 148.041299328144 148.038683845671 148.043165726463 54.63 36.93 71.53 21 18 10252 13986.029045105 42646.7954545455 13798.03904 69165.6133333333 61794.0888913044 45056.00925 21407.5379047619 26801.5684358974 20850.364 24691.4005714286 18838.39405 25544.7226956522 26972.6515384615 17617.170952381 31957.739 36239.0174785027 10165.0376190476 22584.3912 28938.9913488372 15995.1435 4445.20346151816 4923.13126220703 3736.32381902422 3366.85525313668 3413.96178817749 2928.62619742032 [M+H-2H2O]+ 183.048 24 3 292 TRUE FALSE 1 score{0.9661}adduct{(M+H-H2O)+}name{Formylanthranilic acid}labid{S0342} 0 1 1 Formylanthranilic acid HMDB04089 Benzenoids C05653 3342-77-6 101399 0 - - 0 - -
M148T58 0.0262010331790341 1.52544828179458e-07 0.00216450216450216 8.58119399476502e-06 0.00565386624040257 1 1 1 2.00688722400248 Sc:Vv 0.484687858004142 0.254101465412001 down 974 M148T58 148.096034964371 148.095085523111 148.096630023811 57.7 47.742 72.923 29 21 107859 246389.8944375 287324.534444444 870972.640727273 324727.4645625 419909.6406 176693.673692308 284298.901369863 107244.308571429 130216.83856 113799.183782609 98510.6319310345 87644.9581363636 90480.627631579 106871.51953125 20891.3393684211 11980.7605135135 95927.4275176471 103241.01366 23521.4196363636 123637.590426087 6494.38231034483 13521.6584760226 16027.2166695013 18338.8094410616 14144.9804043654 14805.3207958885 48 14 297 TRUE FALSE 0 0 1 0 - - - - - - 6 N-hydroxy-L-isoleucine;(R)-pantolactone;(S)-3-methyl-2-oxopentanoate;6-oxohexanoate;4-methyl-2-oxopentanoate;2-oxohexanoate CPD-10271;PANTOYL-LACTONE;2-KETO-3-METHYL-VALERATE;6-OXO-HEXANOATE;2K-4CH3-PENTANOATE;2-OXOHEXANOATE 17 Fagomine;N-Hydroxy-L-isoleucine;(4S)-4-Hydroxy-L-isoleucine;4-Methyl-2-oxopentanoate;(S)-3-Methyl-2-oxopentanoic;2-Oxohexanoic;(R)-Pantolactone;3-Oxohexanoic;5-Oxohexanoic;6-Hydroxyhexan-6-olide;3-Methyl-2-oxopentanoate;beta-Ketoisocaproate;Ethyl;(3R)-3-Methyl-2-oxopentanoic;Adipate;1-Oxa-2-oxo-3-hydroxycycloheptane;2-Hydroxyethyl C10144;C20310;C20802;C00233;C00671;C00902;C01012;C02122;C02129;C03241;C03465;C03467;C03500;C06008;C06102;C12314;C14530
M149T242 11.8689491094338 0.00105337559066678 0.00216450216450216 0.00344397575624841 0.00565386624040257 1 1 1 1.55589814558016 Sc:Vv 0.215870443131887 0.208619118920138 up 995 M149T242 149.058807690778 149.052494952567 149.062934892431 241.76 224.68 253.604 23 22 13230 11565.665 11638.4250683594 1127.27 2295.65233333333 1533.06333333333 9719.37961412513 35070.5641818182 57579.0817083333 37204.1074285714 50433.5201333333 36257.4944285714 44300.5241935483 29165.4307368421 41616.6919090909 11833.3922185483 17124.7100352412 2005.12 671.832000000003 5149.64375000001 2408.47431578947 84109.4054054054 62804.3971034482 87150.2199999999 82782.9723 127665.478028571 105717.975 65 11 84 TRUE FALSE 1 score{0.831}adduct{(M+H-H2O)+}name{3-(3-Hydroxyphenyl)propanoic acid}labid{S0270} 1 score{0.8182}adduct{(M+H-H2O)+}name{3-(3-Hydroxyphenyl)propanoic acid}labid{S0270} 1 1 3-(3-Hydroxyphenyl)propanoic acid HMDB00375 Phenylpropanoids and polyketides C11457 621-54-5 91 4 4-coumaraldehyde;1-phenylpropane-1,2-dione;trans-cinnamate;dihydrocoumarin COUMARALDEHYDE;CPD-9949;CPD-674;DIHYDROCOUMARIN 7 trans-Cinnamate;Dihydrocoumarin;4-Hydroxycinnamyl;3-Hydroxy-1-indanone;3-Isochromanone;Cinnamic;Pyruvophenone C00423;C02274;C05608;C07720;C07728;C10438;C17268
M149T302 0.072723311633267 0.000136866238770928 0.00216450216450216 0.000748435520572 0.00565386624040257 1 1 1 1.7386248337685 Sc:Vv 0.59476357548694 0.282941512385855 down 988 M149T302 149.039033822647 149.038438013643 149.039822377428 302.463 300.128 304.725 25 25 10936 33708.8224705882 35027.8552941176 35533.9023529412 50115.185117647 42856.9973157894 45320.5981333333 13686.911 5090.72581818184 17467.5556923077 20187.0838 19214.6769230769 29449.4934117647 36744.6951874999 48202.8543749998 37772.0121428572 27210.064 13259.8150588235 37204.3580000001 42636.2592857142 29531.2399999999 4984.18888888887 2204.27915384616 2978.37440708705 16848.665625 6295.78799999999 13748.672909091 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M149T304 0.293345813351587 0.0188026951158951 0.00432900432900433 0.0353249099516745 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.21337839563217 Sc:Vv 0.859347508224949 0.177538361039912 down 980 M149T304 148.525097508336 148.524168431624 148.525858915324 304.004 302.204 307.465 16 16 7177 25157.6767272727 16672.52235 11818.7343809524 9959.46882352941 18621.5794175092 20086.5664876302 36887.5782857142 26208 7587.94680000001 5115.70117647058 5667.33960000001 12679.4771578947 17287.2347727273 554.853673598346 12631.8111 12025.7731578947 11969.0927530924 17324.32065 22600.1407058824 15644.6685994466 13808.9708571428 918.225939582376 0 632.225817512063 0 1193.24170600043 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M149T326 0.245568816263043 5.38013333454831e-05 0.00216450216450216 0.000384555133977868 0.00565386624040257 1 1 1 1.24311888484203 Sc:Vv 0.108637986751487 1.32008205508389e-08 down 982 M149T326 148.939248008305 148.93846170799 148.940040156872 326.417 320.462 330.695 26 26 18818 59507.6606874998 40952.79 70249.3766470586 44617.7400000002 42001.0499999998 34364.2877999999 34715.3337999998 27594.768 25475.5886666667 28403.3686666665 30067.9649999999 24120.9638888889 26930.0884285714 30007.4542857144 28960.74 28448.4314285714 17870.72 28336.1657142857 29575.0266428571 35617.994117647 28320.3617857143 19294.6649285714 8584.39633333335 10295.36505 15192.9452631579 15750.0145 47 5 26 TRUE FALSE 0 0 1 0 - - - - - - 1 phosphonoformaldehyde CPD-11736 1 Formylphosphonate C17943
M150T159 0.147944947531435 0.00150662694073086 0.00216450216450216 0.00455006754229969 0.00565386624040257 1 1 1 1.41367085828813 Sc:Vv 0.132003445248987 0.0679385674793466 down 1018 M150T159 150.111604478471 150.110978793896 150.112389488345 158.5245 153.264 186.36 26 26 71980 117182.619428571 141382.2765 279494.634714286 245966.108 196232.459894737 194041.735952381 154461.160526316 130820.837777778 118493.852647059 131157.7852 127162.650388889 117762.946875 98182.9303529411 100247.961764706 186900.301176471 244683.653894737 33630.6490000001 310325.9831 206383.802631579 112319.845529412 14209.4285714286 7241.72911111111 68853.155 11471.88 52205.04775 27950.244 [M+H]+ 149.107 125 18 417 TRUE FALSE 1 score{0.9808}adduct{(M+H)+}name{Triethanolamine}labid{n00366} 1 score{0.9807}adduct{(M+H)+}name{Triethanolamine}labid{n00366} 1 1 Triethanolamine HMDB32538 Organonitrogen compounds C06771 102-71-6 7618 1 nornicotine CPD-2748 0 - -
M150T201 0.236827316904558 0.00695980592976045 0.00432900432900433 0.0154432019099701 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.14571928488078 Sc:Vv 0.180482235493293 0.17872377490453 down 1007 M150T201 150.037943433811 150.036257930508 150.03891004302 201.361 193.294 213.84 20 20 5955 10736.4944 6170.02875 2772.91849999999 11641.9218666667 25014.8106875 9276.46805555555 6510.54699999999 6201.46153846154 4784.33594736841 7709.64718181818 8371.60683333333 6217.19416666667 5931.13253333332 7485.38167681013 4491.67 1729.45718928746 2769.507625 3563.70419999999 5253.39142857143 4561.22115384616 1045.93470573425 1145.80773067474 2751.02865695953 3605.32578604562 3014.27836363636 9783.77739130435 99 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 benzylthiocyanate;benzylisothiocyanate;ammeline CPD-65;BENZYL-ISOTHIOCYANATE;CPD-7399 3 Benzyl;Benzyl;Ammeline C02660;C03098;C08733
M150T298 0.048797639986155 9.77930814179874e-05 0.00216450216450216 0.000581489575809904 0.00565386624040257 1 1 1 1.79333096379926 Sc:Vv 0.160350155962943 0.0451344109757867 down 1012 M150T298 150.057508967282 150.05605118297 150.057853174021 298.316 296.652 315.936 26 24 188545 353120.167894738 160989.383333334 239063.718947368 378859.515263159 394565.438222222 725130.254647057 222439.668611111 214971.174421053 272738.474105262 290271.016941176 283519.44 210168.793058824 193328.066888889 240925.718117647 171282.981529411 143157.1332 124636.556 192322.717588236 469850.910666668 242310.81864706 3975.86232263902 5755.39352416992 55848.9238095237 13285.5754285714 16804.4745 22993.9888888889 [72][M]+ 114 18 263 TRUE FALSE 1 score{0.9962}adduct{(M+H)+}name{L-Methionine}labid{S0057} 1 score{0.9962}adduct{(M+H)+}name{L-Methionine}labid{S0057} 1 1 L-Methionine HMDB00696 Organic acids and derivatives C00073 63-68-3 6137 0 - - 5 L-Methionine;D-Methionine;Methionine;Penicillamine;THTC C00073;C00855;C01733;C07418;C11074
M150T303_1 0.0827216992646791 0.00031590390194555 0.00216450216450216 0.00137507670313729 0.00565386624040257 1 1 1 1.67252644758132 Sc:Vv 0.621743311345246 0.234593920879514 down 1003 M150T303_1 149.540029656484 149.538433468337 149.54118360085 302.6 300.636 304.035 21 21 4443 8919.67499999995 10474.0253571429 8418.8148571429 13562.8194 11460.1466666667 13199.4495 2861.66658333332 1726.34500000001 5244.99868421052 4875.48 6023.29757142858 9254.03345454546 11917.7275 13426.6671 8688.7363333333 6352.3857421875 2448.04875000002 10290.6872727273 14188.9911428572 10188.77 850.560229492187 1454.8367980957 408.223565673828 4254.26374999997 1436.4675209739 4070.78857142859 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M150T356 0.300511338958383 0.0227330521328294 0.025974025974026 0.0415194237580639 0.0457561617285921 0.888888888888889 0.624305555555556 1 1.00013847141781 Sc:Vv 0.325467149922814 3.45769219646905e-08 down 1004 M150T356 149.991783449019 149.98946861333 149.992778096435 356.081 350.85 357.611 18 18 15815 25348.84 16164.7545454545 36884.2007368421 13843.6195238095 14681.011 6423.76253015855 6607.87999999999 5091.3078 3497.66742857142 4856.87538461539 5357.77466666666 4209.27466666666 4241.02363636364 1514.10857142857 24594.0257142857 55987.4500000001 3273.19789392808 15682.48 21137.7078 11959.569 0 499.524993896484 1419.15784409467 0 0 1256.73597335815 [M+K]+ 111.029 134 1 9 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M151T193 10.5356434608568 5.31178096021889e-05 0.00216450216450216 0.000381028729403865 0.00565386624040257 1 1 1 1.45560581200001 Sc:Vv 0.380164327229409 0.144496916020917 up 1039 M151T193 151.110807214339 151.110419434804 151.111480929404 193.313 178.218 203.762 15 13 8023 12224.5371801203 9704.44317626953 15166.716299057 8601.13349873311 9825.51055908203 12023.7736240932 25125.3705 29528.1098282273 26266.173 33400.7152033625 32104.8476669311 61775.2192676056 30056.9188232422 22679.0340416667 6326.4725 7646.70180257161 11235.9325321742 5828.0885 5423.2416713939 11797.6644615385 49039.6563636363 95413.3850149253 148382.492657143 133903.4808 59998.9339655172 130983.851721312 [M+H]+ 150.104 76 7 171 TRUE FALSE 0 0 1 0 - - - - - - 6 (-)-isopiperitenone;R-(-)-carvone;S-(+)-carvone;(+)-menthofuran;safranal;4-isopropylbenzyl alcohol CPD-1090;CPD-1089;CPD-10037;CPD-4981;CPD-8669;CPD-1002 28 (-)-Carvone;(+)-Sabinone;Piperitenone;Isopiperitenone;(-)-Isopiperitenone;Perillyl;p-Cumic;Carvacrol;Chrysanthenone;Menthofuran;Pinocarvone;Thymol;Umbellulone;Verbenone;(+)-(S)-Carvone;(+)-Chrysanthenone;Myrtenal;2-tert-Butylphenol;2-sec-Butylphenol;4-sec-Butylphenol;3-tert-Butylphenol;4-tert-Butylphenol;4-n-Butylphenol;4-Isopropyl-3-methylphenol;Eucarvone;Safranal;(+)-Menthofuran;Ipsdienone C01767;C01868;C01951;C02289;C02485;C02576;C06576;C09840;C09843;C09868;C09884;C09908;C09911;C09913;C11383;C11394;C11939;C14130;C14138;C14139;C14188;C14200;C14464;C14741;C16955;C17062;C18025;C20944
M151T241 7.82940606616549 0.00084388998705039 0.00216450216450216 0.0029127725705821 0.00565386624040257 1 1 1 1.39955558322501 Sc:Vv 0.162218273835346 0.109938263233938 up 1042 M151T241 151.111104751766 151.110474867217 151.122065976155 240.786 238.546 252.868 17 16 8521 11185.9205797981 3960.83488888889 1163.39353846154 9563.21306170839 9067.64092807112 9950.54972941081 22431.7583793103 21676.376 30471.3087692308 28000.3855882353 27207.5741907756 31294.4387608696 23009.184 21445.245 1188.348 17217.0757710775 10877.1064540318 6712.3265386121 2869.34869565217 10750.9222412109 48319.6521428572 46653.4063931169 65504.1252941176 64506.8449 87668.8198787879 50424.4508333333 [M+H]+ 150.103 65 6 70 TRUE FALSE 0 0 1 0 - - - - - - 6 (-)-isopiperitenone;R-(-)-carvone;S-(+)-carvone;(+)-menthofuran;safranal;4-isopropylbenzyl alcohol CPD-1090;CPD-1089;CPD-10037;CPD-4981;CPD-8669;CPD-1002 28 (-)-Carvone;(+)-Sabinone;Piperitenone;Isopiperitenone;(-)-Isopiperitenone;Perillyl;p-Cumic;Carvacrol;Chrysanthenone;Menthofuran;Pinocarvone;Thymol;Umbellulone;Verbenone;(+)-(S)-Carvone;(+)-Chrysanthenone;Myrtenal;2-tert-Butylphenol;2-sec-Butylphenol;4-sec-Butylphenol;3-tert-Butylphenol;4-tert-Butylphenol;4-n-Butylphenol;4-Isopropyl-3-methylphenol;Eucarvone;Safranal;(+)-Menthofuran;Ipsdienone C01767;C01868;C01951;C02289;C02485;C02576;C06576;C09840;C09843;C09868;C09884;C09908;C09911;C09913;C11383;C11394;C11939;C14130;C14138;C14139;C14188;C14200;C14464;C14741;C16955;C17062;C18025;C20944
M151T299 0.178566802201569 0.00162302005853657 0.00216450216450216 0.00482596024992777 0.00565386624040257 1 1 1 1.24957160547381 Sc:Vv 0.261384996829918 0.0963946393617319 down 1031 M151T299 151.06059387203 151.053792511862 151.061582490553 298.5325 296.724 316.645 22 21 11900 22309.1482352941 11404.37 15970.3527272728 25539.6032 24390.0113846153 46100.1631999999 13338.9410000001 11967.1005000001 18648.6299999999 21593.253882353 20136.7660588235 12184.5066 11995.2254210526 14474.4623636364 10154.8867894737 6798.93814285712 8265.43785294118 11437.8964375001 31465.6680555556 19643.3783529412 3330.89508056641 3885.97992553711 7563.00783691406 5134.05483398438 5529.19801902771 886.446000000011 [72][M+1]+ 114 0 0 FALSE FALSE 0 0 1 0 - - - - - - 20 β-L-arabinofuranose;L-ribulose;aldehydo-D-xylose;β-D-xylopyranose;α-D-lyxopyranose;α-D-xylopyranose;β-D-ribopyranose;α-L-arabinofuranose;aldehydo-L-arabinose;D-ribulose;α-D-ribofuranose;aldehydo-D-ribose;β-D-ribofuranose;β-L-arabinopyranose;D-xylulose;L-xylulose;L-ribose;aldehydo-D-arabinose;(2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran;L-α-(methylenecyclopropyl)-glycine CPD-12046;L-RIBULOSE;CPD-15377;BETA-D-XYLOSE;CPD-227;XYLOSE;CPD0-1110;CPD-12045;CPD-15699;D-RIBULOSE;CPD-10330;CPD-15818;CPD0-1108;BETA-L-ARABINOSE;D-XYLULOSE;L-XYLULOSE;CPD-6001;CPD-15700;CPD-10774;CPD-9757 31 D-Ribose;D-Xylose;D-Arabinose;L-Arabinose;D-Ribulose;D-Xylulose;L-Xylulose;D-Lyxose;L-Ribulose;Xylose;D-Apiose;L-Lyxose;L-Xylose;beta-D-Xylose;alpha-D-Lyxose;alpha-D-Xylose;beta-L-Arabinose;alpha-L-Arabinose;Ribulose;L-Arabinofuranose;beta-D-Apiose;beta-D-Ribopyranose;alpha-D-Ribulose;L-Arabinose;beta-D-Ribofuranose;beta-L-Arabinofuranose;Apiose;D-Ribose;D-Arabinofuranose;R-THMF;Dipropyl C00121;C00181;C00216;C00259;C00309;C00310;C00312;C00476;C00508;C01394;C01488;C01508;C01510;C02096;C02204;C02205;C02479;C02604;C05052;C06115;C08346;C08353;C08354;C11476;C16639;C20569;C21040;C21057;C21067;C21382;C08373
M151T326 0.262521870441181 5.94043894902163e-05 0.00216450216450216 0.000409628977851304 0.00565386624040257 1 1 1 1.16592028817075 Sc:Vv 0.25693194411551 0.205363142206772 down 1023 M151T326 150.954896223341 150.952843498515 150.955279767176 326.314 324.977 334.322 19 18 1769 5872.63600000001 3937.78666666665 7082.18279999998 4395.7700625 2760.18111111113 3221.3622935902 3866.4437142857 2892.3505415483 3850.4715882353 1874.64271428572 3242.14776470588 2499.32666666667 2014.06600000001 3268.90307692308 1320.22889999999 2917.66195678711 2120.13818181818 2275.24545454546 1858.9004017223 4566.03133333334 2680.30714285714 1056.25 1224.53928722035 1955.20949707031 1603.04423939098 1112.30190207741 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hydroxymethylphosphonate C06455
M151T327_2 0.218633297662815 4.93708627243412e-05 0.00216450216450216 0.000363010152001301 0.00565386624040257 1 1 1 1.26351130592255 Sc:Vv 0.173256238023018 0.17542853455888 down 1022 M151T327_2 150.937341692735 150.936017345672 150.938271639639 326.71 321.772 330.695 24 24 3318 10707.9638 7102.60833333332 14135.2545625 7377.32000000004 7342.24615384613 4479.71857142856 5733.25076923075 4246.78516666667 3095.98333333333 5233.69630000002 5424.99692307689 4515.36516666667 4460.02909090907 4902.67841666667 5601.63181818184 5634.64000000001 2997.33300000001 5543.06077777777 4811.33107692307 6862.55818181821 4634.55321428572 2860.02676923077 1254.07492857142 1747.01183527166 2702.59714285715 2125.93888346354 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M151T382 0.208226634817086 0.0096687384098494 0.00432900432900433 0.0202269319367615 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.22942745883744 Sc:Vv 0.0561273837181452 0.0447482647896345 down 1029 M151T382 151.046980531068 151.044078282962 151.047656327519 381.7715 379.368 386.707 24 24 38772 37955.439 37246.878 23564.3694444445 87999.6566399998 69816.1912 59660.7177272729 58897.8573333335 61006.3649999998 58919.4864000002 50768.3567333334 56161.3787222222 60733.012894737 58097.857263158 52757.2022727272 116266.498421053 250460.0825 109775.192631579 68186.1714285717 132638.726857143 70059.3985000001 23981.2414 45737.2338125 2291.35894775391 1287.39999999999 4012.06743367513 11694.5864375 [75][M]+ [M+Na]+ 128.062 23 4 4 TRUE FALSE 0 0 1 0 - - - - - - 1 5,6-dihydrothymine DIHYDRO-THYMINE 4 5,6-Dihydrothymine;gamma-Amino-gamma-cyanobutanoate;alpha-Amino-gamma-cyanobutanoate;(R)-5,6-Dihydrothymine C00906;C05715;C05717;C21028
M151T40 3.64319134333552 0.000369786451287558 0.00216450216450216 0.00155049190719965 0.00565386624040257 1 1 1 1.05902205685858 Sc:Vv 0.300448667986934 0.299713930023861 up 1033 M151T40 151.07457404366 151.073013000646 151.075184803895 39.5995 30.218 43.356 24 23 15078 12663.7 22253.9647504021 10477.8118235294 8530.41978947368 8941.29842105263 15163.7795079549 28526.1461666667 54901.6046666667 29749.8484611511 28518.7 31767.1547368421 52889.1516923077 32450.5994444444 29790.5315789474 6027.96 5272.0524375 22742.0802222222 15082.6387096774 5517.30457142857 11291.0818695652 67658.8154 64130.7263157895 61090.8344210526 64509.62 59344.6515151515 57703.3114736842 8 1 248 TRUE TRUE 0 0 1 0 - - - - - - 4 4-coumaryl alcohol;3-phenylpropanoate;(2E,4E,6E)-4-methylocta-2,4,6-trienedial;benzyl acetate COUMARYL-ALCOHOL;3-PHENYLPROPIONATE;CPD-13370;CPD-6501 9 Tolylacetate;4-Coumaryl;Phenylpropanoate;p-Hydroxypropiophenone;Benzyl;4-Hydroxydihydrocinnamaldehyde;4-Vinylguaiacol;Phenyl;(2E,4E,6E)-4-Methylocta-2,4,6-trienedial C01963;C02646;C05629;C13342;C15513;C16706;C17883;C19291;C20697
M151T44 0.131672373754855 0.000163265481577287 0.00216450216450216 0.000844855751278243 0.00565386624040257 1 1 1 1.39302033278273 Sc:Vv 0.707888991406555 0.0398166470181601 down 1038 M151T44 151.095368457803 151.084927078153 151.096773124293 43.978 30.768 67.029 27 20 4443 2530.689 5034.03271428571 15499.8721730769 6552.84772237142 7415.92766501687 8902.57362365723 5930.55564 3052.39314285714 2640.23584615385 14067.7763525645 12043.8376353582 2861.46355555556 4718.56046666667 4522.46333333333 7313.32210526316 6190.18356800079 4171.56947368421 5688.97684210526 3514.45276086956 3697.704 1272.48 1518.3794 943.2645 1708.33428571429 2094.288 1892.65333333333 79 7 94 TRUE TRUE 0 0 1 0 - - - - - - 1 L-asparagine ASN 0 - -
M151T479 5.26440117408823 0.000152734880810513 0.00216450216450216 0.000807894598164092 0.00565386624040257 1 1 1 1.13250702794989 Sc:Vv 0.397039112218454 0.196773212093848 up 1030 M151T479 151.0408059149 151.040035492889 151.041613675049 478.834 457.032 491.501 28 25 4916 18077.5848484848 5732.40165 11237.130775 17398.4425806452 12962.74996 17753.5481481482 43228.7646153846 63324.1355185185 68226.1477719298 58869.0112195122 43652.14284375 95719.3353979591 42903.6382608695 23487.4563636364 13201.6286190476 10228.5323142857 9446.83894178602 12158.8348695652 9156.61957692309 8099.93882352943 26281.8504 98889.4646493507 35096.0552000001 31409.1413333333 34744.1526923076 48867.9768750001 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M151T79 0.302836113253747 0.0209963436429099 0.0411255411255411 0.0388196276473804 0.0676525796856005 0.861111111111111 0.5 1 1.11901748687786 Sc:Vv 0.371893842360784 0.114580267438968 down 1032 M151T79 151.057670487895 151.056615661813 151.058759502877 79.356 67.46 91.913 16 16 4375 12932.865363227 10554.8212173913 39621.7968333333 10106.5067847116 10331.1117241379 22418.5235238095 14323.13475 24157.9446716309 21206.352015904 10170.9504545455 12391.3485714286 23798.2083115754 26282.3102637982 10405.1612903226 3676.39411764706 4830.35936026738 2160.28707692308 12598.2622222222 6525.24692249298 16615.7771328517 50065.2551147461 4976.682 1488.014 4069.00261904762 4887.51373913043 497.4992 172 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M152T115 0.20119459094706 0.0219188959093556 0.00216450216450216 0.0402845801479277 0.00565386624040257 1 1 1 1.35304110995229 Sc:Vv 0.194985570040667 0.144082782823589 down 1061 M152T115 152.069818676391 152.069496953429 152.080939248003 114.8195 102.07 130.203 24 24 12820 111785.461925926 134456.622794118 96688.9920000001 217900.104545455 201976.762714286 198716.889130435 102693.345 159961.699471698 159140.560140351 129954.9017 166113.874285714 132894.886913044 129891.046020833 94963.2618235294 199741.291432836 95628.3544242425 103000.944705882 114528.953945946 122665.690551724 157572.063802817 75317.8263333333 68047.9973333333 32330.6725204468 1112.598 30446.5767073631 2457.30850000001 [M+H-H20]+ 169.075 71 13 65 TRUE FALSE 4 score{0.9535}adduct{(M+CH3CN+H)+}name{Pyrocatechol}labid{S0325};score{0.9038}adduct{(M+CH3CN+H)+}name{Resorcinol}labid{n00124};score{0.9017}adduct{(M+CH3CN+H)+}name{1,4-Dihydroxybenzene}labid{S0324};score{0.8493}adduct{(M+H-H2O)+}name{Pyridoxine}labid{S0080} 1 score{0.8152}adduct{(M+H-H2O)+}name{Pyridoxine}labid{S0080} 1 4 Pyrocatechol;Resorcinol;1,4-Dihydroxybenzene;Pyridoxine HMDB00957;-;HMDB02434;HMDB00239 Benzenoids;-;Benzenoids;Organoheterocyclic compounds C00090;C01751;C00530;C00314 120-80-9;-;123-31-9;65-23-6 289;-;785;1054 1 pyridoxine PYRIDOXINE 2 Pyridoxine;L-Noradrenaline C00314;C00547
M152T243 0.144617194090855 2.39863816714129e-05 0.00216450216450216 0.000218780364089063 0.00565386624040257 1 1 1 1.48976950593242 Sc:Vv 0.0854216168396263 0.0417804465267176 down 1053 M152T243 152.05600278124 152.055555787076 152.056572642449 242.844 240.903 244.75 26 26 324071 812841.827000001 991275.564480001 1639269.15525 1416136.53230769 2387328.4352 1211587.27077419 765063.881166667 644398.502 670222.69109434 671433.226187499 603041.49216 574997.44224 577692.16 619593.692307693 636074.035200001 482092.133333334 602995.8675 623403.804739131 306624.164166667 896273.966250001 575230.697391305 294262.2025 112983.710769231 280234.053818182 178325.4 210689.28876 [77][M]+ 62 25 730 TRUE FALSE 0 0 1 0 - - - - - - 4 guanine;isoguanine;L-threo-tetruronate;(S)-malate GUANINE;CPD0-2461;CPD-13061;MAL 5 Guanine;(S)-Malate;(R)-Malate;Malate;3-Dehydro-L-threonate C00242;C00149;C00497;C00711;C03064
M152T260 0.257127756429558 2.41428409703545e-05 0.00216450216450216 0.000219770524403392 0.00565386624040257 1 1 1 1.10963917416064 Sc:Vv 0.175253338463136 0.176553940311918 down 1058 M152T260 152.069974285466 152.069187500192 152.07039601344 260.252 255.882 261.631 21 21 9483 26429.6066666667 53437.1786538461 43961.9302777778 50003.1558181818 62069.5769999999 36081.85808 34554.6915 40750.8589719137 30559.304347826 30002.2952380953 34859.4085714286 25470.5425625 43174.0666397758 28064.2900465117 6932.92727272728 36039.7591333804 15306.12 36088.586 29769.9499166667 54201.2573432922 20008.5557777778 17914.5938461539 9484.28999999999 12056.196 11776.6028125 19902.2767961942 42 2 66 TRUE FALSE 2 score{0.9665}adduct{(M+CH3CN+Na)+}name{Acetoin}labid{L0449};score{0.8389}adduct{(M+H-H2O)+}name{Pyridoxine}labid{S0080} 0 1 2 Acetoin;Pyridoxine HMDB03243;HMDB00239 Organooxygen compounds;Organoheterocyclic compounds C00466;C00314 513-86-0;65-23-6 179;1054 8 (Z)-[(4-hydroxyphenyl)acetaldehyde oxime];(R)-mandelamide;cis-indole-2,3-dihydrodiol;N-methylanthranilate;O-methyl anthranilate;5-deoxypyridoxal;(E)-4-hydroxyphenylacetaldehyde oxime;phenylglyoxal CPD-1041;R-MANDELAMIDE;CPD-10523;CPD-402;CPD-15315;CPD0-1408;CPD-2205;PHENYLGLYOXAL 12 N-(Acetyloxy)benzenamine;N-Methylanthranilate;N-Methyl-4-aminobenzoate;(E)-4-Hydroxyphenylacetaldehyde;(Z)-4-Hydroxyphenylacetaldehyde;Acetaminophen;(R)-Mandelamide;2-Amino-3-methylbenzoate;Dopamine;2-Descarboxy-cyclo-dopa;L-Phenylglycine;O-Methyl C02709;C03005;C03522;C04350;C04353;C06804;C07301;C16571;C17755;C17756;C18623;C20634
M152T279 0.0951153842228355 0.000689047974135052 0.00216450216450216 0.00249419243593159 0.00565386624040257 1 1 1 1.6855614762604 Sc:Vv 0.878064876400346 0.287071359424732 down 1045 M152T279 152.001226015064 152.00045410624 152.003287192583 278.525 275.693 279.987 23 23 14012 74417.2801666666 35465.17575 41190.9180000001 40172.8588695653 50192.2225000001 84496.0595087719 98026.6068648649 51046.4125925926 15096.8311999999 29239.5633157895 10487.9188421053 25137.2913225806 32589.1669696969 4438.78799999997 33252.8096521739 30117.2742857143 37771.0696956521 54732.0256097561 36005.6876190476 68477.21116 28181.6908863637 7894.25999999998 3629.93443407331 7012.84200000005 732.367431640625 5248.62037941262 [M+K]+ 113.036 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M152T382_1 0.224001965625685 0.0100989333559981 0.00432900432900433 0.0209590749278852 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.19089175457451 Sc:Vv 0.0754459501665909 0.0611323387852221 down 1051 M152T382_1 152.030986729265 152.030392511466 152.031905228455 381.7715 379.876 397.625 24 23 34672 28839.648076923 28153.2553157896 19775.5644444444 68604.4325 55905.4545500001 46817.2320000001 52191.5050476192 47244.2126 53959.5261111109 47740.1276000001 53027.5604117647 44672.8650526317 46433.0160000001 43916.0862222222 92969.1896000002 195720.654500001 85441.8949999998 56383.3635000002 92955.3370370371 50835.2075000001 22501.2241111111 34277.664631579 1357.49352129768 2262.05617804276 2104.89302910699 9262.80106249998 [M+Na]+ 129.043 23 3 6 TRUE FALSE 1 score{0.9929}adduct{(M+Na)+}name{L-Pyroglutamic acid}labid{S0010} 1 score{0.8341}adduct{(M+Na)+}name{L-Pyroglutamic acid}labid{S0010} 1 1 L-Pyroglutamic acid HMDB00267 Organic acids and derivatives C01879 98-79-3 7405 3 1-pyrroline-4-hydroxy-2-carboxylate;5-oxo-L-proline;(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate CPD-1128;5-OXOPROLINE;PYRROLINE-HYDROXY-CARBOXYLATE 5 4-Oxoproline;Pidolic;5-Oxo-D-proline;L-1-Pyrroline-3-hydroxy-5-carboxylate;1-Pyrroline-4-hydroxy-2-carboxylate C01877;C01879;C02237;C04281;C04282
M152T407 0.139112232524581 0.000154479646384985 0.00216450216450216 0.000814082116785417 0.00565386624040257 1 1 1 1.50442143735112 Sc:Vv 0.658066454887848 4.13746010038245e-08 down 1047 M152T407 152.018354849764 152.017511291626 152.019261382329 406.722 395.655 409.557 25 25 11438 28343.4670588235 19095.876 18852.76 37618.7488888889 34667.4194444444 42670.153 13515.5457 8744.20933333335 8600.47352631578 14602.4611764706 13086.6827586207 20074.4711111111 43213.0800000001 34442.6179310345 53194.0114285713 32557.7777777778 27388.8000000001 46805.9899999999 52546.5772000001 30993.0663333333 6600.21312938017 11697.200875 16305.8857142857 35395.5419999999 20803.72 18772.3894736842 [M+Na]+ 129.034 16 12 33 TRUE FALSE 0 0 1 0 - - - - - - 1 5-fluorocytosine CPD-15121 0 - -
M152T478 0.215714868300752 0.00224473446151368 0.00216450216450216 0.0062538727639849 0.00565386624040257 1 1 1 1.26308887525595 Sc:Vv 0.27408767064177 0.268293039037275 down 1057 M152T478 152.055821910719 152.054788245348 152.056619923407 478.349 453.857 482.757 21 18 2266 17388.1436065574 5498.36485714286 8459.31307692306 5370.52312500001 6624.73392857142 8193.93547522503 3831.854 4894.50274193548 2656.35688235295 5347.51426696777 4080.96615384613 2155.30087500002 4311.75509765625 3477.94511111111 2611.05466666667 4401.93528571428 4919.19576923077 3991.34217391305 3183.36734482759 6404.80481481481 2871.59008523692 873.953333333337 2771.05717468262 3533.17096528553 488.843333333332 2993.29221285306 [M+Na]+ 129.069 [M+H-H20]+ 169.07 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M152T479 3.17259086227719 0.00240383632100116 0.00216450216450216 0.00657865540642706 0.00565386624040257 1 1 1 1.07163546329009 Sc:Vv 0.295785803256802 0.208531052684133 up 1052 M152T479 152.036636265576 152.036088182616 152.03729992575 478.82 463.521 491.372 29 24 5595 12102.1808695652 4920.68258823528 10741.1674776119 29900.4127394153 9922.5904347826 19030.7568157895 32279.5599069768 51509.7762857143 44789.9772631579 46645.4235833333 34037.7354642857 27558.7809999999 21014.3031428572 27507.829117647 11205.1345238095 7475.45806451612 11518.1170263158 13378.8288461538 9735.94223529412 30878.466023763 54275.32272 53707.2644375001 31663.3772000001 54055.575 26348.3507692308 43053.12021875 [M+K]+ 113.066 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M152T482 6.65440769106449 9.28570753916808e-06 0.00216450216450216 0.000118923816490195 0.00565386624040257 1 1 1 1.27404306534819 Sc:Vv 0.556781724027139 0.246341957722989 up 1046 M152T482 152.018453976223 152.017944588458 152.019195816346 481.595 456.372 498.491 33 26 12885 21308.0612499999 20977.2065789474 29215.4371363636 37282.5607142857 30240.3970666667 41963.4587333333 55814.5950000001 41412.3326000001 115206.012487805 144316.039285714 160061.707594937 193085.148829545 228326.092411765 57428.3771428573 32264.4962727273 29966.120625 41047.9853928571 52072.33215625 28493.3621621621 35501.6194285715 224945.980216216 205388.713304348 160184.597946429 64752.9999999998 160265.167074074 145768.222147059 [M+H]+ 151.007 131 12 31 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M152T79 0.139614225730709 9.85497129139016e-07 0.00216450216450216 2.78521388155947e-05 0.00565386624040257 1 1 1 1.47749888547263 Sc:Vv 0.307466796876086 0.189427465673785 down 1062 M152T79 152.069833035714 152.069220768828 152.080117173281 78.631 66.3 84.314 20 19 6438 100502.557176471 45026.7353333333 81360.7130638298 72463.1723793104 97403.2453452381 40508.042 33072.3265263158 28139.8975610733 21373.743972973 17814.4917 29631.0793902439 32693.9563094429 42616.2188135593 44633.2125818182 35865.5099166667 40563.9796774193 15978.1644230769 60892.9300925926 40438.5619354839 35518.3979016393 24879.5137889385 19989.9865522905 12815.71656 13519.5056842306 25012.7041804537 18830.3911224365 [M+H-H20]+ 169.076 172 13 99 TRUE FALSE 3 score{0.9559}adduct{(M+CH3CN+H)+}name{Pyrocatechol}labid{S0325};score{0.9208}adduct{(M+CH3CN+H)+}name{1,4-Dihydroxybenzene}labid{S0324};score{0.8081}adduct{(M+H-H2O)+}name{Pyridoxine}labid{S0080} 0 1 3 Pyrocatechol;1,4-Dihydroxybenzene;Pyridoxine HMDB00957;HMDB02434;HMDB00239 Benzenoids;Benzenoids;Organoheterocyclic compounds C00090;C00530;C00314 120-80-9;123-31-9;65-23-6 289;785;1054 0 - - 0 - -
M153T175 3.77046925682017 0.00326636566226598 0.00432900432900433 0.0083593080303137 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.02530155256656 Sc:Vv 0.325696410204961 0.162630531622115 up 1069 M153T175 153.017398079361 153.014821286856 153.018651875533 175.207 163.868 184.015 25 21 5263 8230.19518452306 4175.2321211497 6540.4284 2005.04647058823 3915.99619047619 5083.65065002441 17820.9631111111 11001.15 20959.5631304348 19435.44 24154.4551728395 11256.3248421053 10607.4242222222 21663.6693658536 5977.42727777778 7444.11672000001 10840.8556363636 4344.84078301324 1471.50472167969 10042.2357142857 7556.5088888889 10331.2414074074 40199.796 26533.749375 25141.2411764706 18638.1206470588 [M+K]+ 114.052 9 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M153T243_1 0.189648779850637 0.000304927183399129 0.00216450216450216 0.00133769734896402 0.00565386624040257 1 1 1 1.3688679151265 Sc:Vv 0.121079720045827 0.0734566808299107 down 1078 M153T243_1 153.058877591165 153.05292443076 153.059501930128 242.915 231.03 245.36 25 24 18516 51612.6268571428 65588.4668636364 115286.814 95579.1584 145267.9375 79393.5662222221 54899.0924736843 42965.384 41851.6451785714 43203.8059130435 35880.453 40806.7924137931 42016.8859999999 48006.2286 46359.5563636364 32489.2019230769 43179.3967 40428.212125 22145.2131818182 56479.8 37207.3536923077 51706.4809092646 8553.42 22249.9171111111 25750.2795579093 15314.1807142857 [77][M+1]+ 62 1 48 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M153T327 0.214613879683321 1.48373492781459e-05 0.00216450216450216 0.000161521032836261 0.00565386624040257 1 1 1 1.33848923117666 Sc:Vv 0.0871704614130112 0.0836109971372091 down 1068 M153T327 152.934124919418 152.931825992193 152.934960613162 326.702 319.852 348.034 31 25 2991 12867.30625 9284.58266666667 14735.80775 9706.09999999999 10401.9384615384 8299.89999999997 6965.70899999998 5732.37692857145 6542.86383333333 6388.31781818182 6729.6753333333 5293.19572727274 6459.03 6414.29357142855 5388.36923076925 5493.97766666665 5707.38283783784 6526.54615384615 4539.00400000002 8260.77923076923 3257.01818181818 4135.6 3219.74388235294 1555.84133441632 3657.83133333334 2726.57333333333 [M+CH3CN+Na]+ 88.921 [M+CH3CN+H]+ 110.903 [M+Na]+ 129.944 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M153T353 0.262427776725407 0.00188112662041076 0.00216450216450216 0.00543133734679991 0.00565386624040257 1 1 1 1.10906322446967 Sc:Vv 0.378944436311501 0.237121121733031 down 1077 M153T353 153.050397044959 153.04835044194 153.051306600593 353.251 349.52 356.554 15 15 2892 8509.45518749996 3980.73789473686 4249.03728284334 4493.45411764707 7413.35454545452 6800.36086956522 4475.41549999998 3380.27085474918 4870.17966180099 3526.1 2255.52608333333 5922.96524850946 5522.12307692308 7717.76000000001 9625.58999999997 6101.21647058825 5977.77409090909 9578.54600000003 12479.1333333333 6081.44689655173 3317.08194308811 2676.38518593528 3911.83529663086 760.757374572754 4010.02587890625 3775.9859426398 [M+CH3CN+Na]+ 89.0413 49 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M153T407 0.336867944981695 0.00807974295125076 0.00865800865800866 0.0174524229060913 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.00809634672788 Sc:Vv 0.457630201006322 0.14825203978514 down 1073 M153T407 153.019819379356 153.018243860318 153.020665842081 406.9465 396.245 409.421 16 16 2178 5484.5142857143 3454.08000000001 1984.42199999999 5380.88062499999 7290.40019999999 10165.1995263158 2542.98978571429 2598.64330444336 3636.5478515625 2946.82727922712 1660.61714285715 4844.21538461538 6768.08687499999 3231.45 10403.8063157895 4615.00854545455 4446.47253417969 10620.8682352942 10131.425 5208.11199999997 2446.85992431641 1751.08400217692 4555.7111346905 9734.73695121953 3862.2303641183 3697.62724958147 [M+Na]+ 130.027 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 (E)-glutaconate;itaconate GLUTACONATE;ITACONATE 7 2,5-Dioxopentanoate;Itaconate;Mesaconate;Acetylpyruvate;(E)-Glutaconate;2-Methylmaleate;4,5-Dioxopentanoate C00433;C00490;C01732;C02132;C02214;C02226;C02800
M153T43 17.8372548755999 4.29818578406133e-05 0.00216450216450216 0.000332022143647892 0.00565386624040257 1 1 1 1.42874384758563 Sc:Vv 0.180216847279338 0.180425967442004 up 1089 M153T43 153.126569851802 153.126167359191 153.137727802026 43.319 39.611 47.776 16 16 122244 12704.8049879074 18665.7509240044 17392.3443312872 15867.6688 13770.9321505898 18605.2289405823 150676.786173913 160925.767333333 223723.211125 134851.9394 135511.4 167232.715714286 172051.461428571 144904.6456 7156.52757644653 6746.61015392485 18489.9170424721 842.657857142857 9536.66561908722 14369.1798709688 230949.7512 181583.482095238 221386.511368421 951296.7936 370516.783 310754.77125 77 4 110 TRUE FALSE 1 score{0.9338}adduct{(M+H-H2O)+}name{Linalool oxide}labid{n00556} 1 score{0.9257}adduct{(M+H-H2O)+}name{Linalool oxide}labid{n00556} 1 1 Linalool oxide HMDB35907 Organoheterocyclic compounds - 60047-17-8 22310 11 (+)-cis-isopulegone;(4R)-perillyl alcohol;(-)-camphor;neral;(+)-camphor;(-)-trans-isopiperitenol;(+)-pulegone;(-)-trans-carveol;(+)-trans-carveol;(4S)-perillyl alcohol;geranial CPD-4941;CPD-17084;--CAMPHOR;CPD-9762;CPD-862;CPD-263;CPD-4942;CPD-10051;CPD-260;CPD-261;GERANIAL 34 (+)-Camphor;(-)-Camphor;(-)-trans-Carveol;(-)-trans-Isopiperitenol;Geranial;(+)-cis-Sabinol;Perillyl;alpha-Pinene-oxide;(Z)-2-Methyl-5-isopropylhexa-2,5-dienal;Limonene-1,2-epoxide;cis-Citral;Fenchone;(+)-Piperitone;Pulegone;Thujone;(1S,4R)-(+)-Fenchone;(4R,6R)-cis-Carveol;(1R,4R)-Dihydrocarvone;(1S,4R)-Iso-dihydrocarvone;(4S,6S)-cis-Carveol;(+)-trans-Carveol;(1R,4S)-Iso-dihydrocarvone;(1S,4S)-Dihydrocarvone;Myrtenol;Pinocarveol;trans-2-Methyl-5-isopropylhexa-2,5-dienal;(+)-cis-Isopulegone;(-)-Pulegone;p-Menth-8-en-2-one;dl-Camphor;(4S)-Limonene-1,2-epoxide;(+)-Thujan-3-one;beta-Cyclocitral;(R)-Ipsdienol C00808;C00809;C00964;C01123;C01499;C02213;C02452;C02759;C04435;C07271;C09847;C09859;C09885;C09893;C09906;C11387;C11395;C11398;C11401;C11408;C11409;C11412;C11415;C11938;C11941;C11942;C11951;C17623;C18018;C18369;C19081;C20260;C20425;C20943
M153T85 23.0470228095582 5.77620674057572e-05 0.00216450216450216 0.000402554016887663 0.00565386624040257 1 1 1 1.64954395919627 Sc:Vv 0.117500512722092 0.117552904798664 up 1088 M153T85 153.126532419222 153.12602869866 153.127139382073 85.364 58.374 94.711 27 15 57121 17538.7978020745 17418.1912214949 18590.5961947054 15126.793138716 13393.7190734119 16553.5395240784 105478.588428571 136717.627529412 137316.618378378 108659.052083333 133918.464516129 129593.5416 108327.124615385 128112.5384 10719.322598544 7690.062564426 19325.0401066961 7751.212 8384.06775687081 16777.915559066 336635.16258 203173.0234375 395780.41914 1314500.296075 389177.101555556 364086.92015625 109 10 114 TRUE FALSE 1 score{0.8933}adduct{(M+H-H2O)+}name{Linalool oxide}labid{n00556} 1 score{0.8855}adduct{(M+H-H2O)+}name{Linalool oxide}labid{n00556} 1 1 Linalool oxide HMDB35907 Organoheterocyclic compounds - 60047-17-8 22310 11 (+)-cis-isopulegone;(4R)-perillyl alcohol;(-)-camphor;neral;(+)-camphor;(-)-trans-isopiperitenol;(+)-pulegone;(-)-trans-carveol;(+)-trans-carveol;(4S)-perillyl alcohol;geranial CPD-4941;CPD-17084;--CAMPHOR;CPD-9762;CPD-862;CPD-263;CPD-4942;CPD-10051;CPD-260;CPD-261;GERANIAL 34 (+)-Camphor;(-)-Camphor;(-)-trans-Carveol;(-)-trans-Isopiperitenol;Geranial;(+)-cis-Sabinol;Perillyl;alpha-Pinene-oxide;(Z)-2-Methyl-5-isopropylhexa-2,5-dienal;Limonene-1,2-epoxide;cis-Citral;Fenchone;(+)-Piperitone;Pulegone;Thujone;(1S,4R)-(+)-Fenchone;(4R,6R)-cis-Carveol;(1R,4R)-Dihydrocarvone;(1S,4R)-Iso-dihydrocarvone;(4S,6S)-cis-Carveol;(+)-trans-Carveol;(1R,4S)-Iso-dihydrocarvone;(1S,4S)-Dihydrocarvone;Myrtenol;Pinocarveol;trans-2-Methyl-5-isopropylhexa-2,5-dienal;(+)-cis-Isopulegone;(-)-Pulegone;p-Menth-8-en-2-one;dl-Camphor;(4S)-Limonene-1,2-epoxide;(+)-Thujan-3-one;beta-Cyclocitral;(R)-Ipsdienol C00808;C00809;C00964;C01123;C01499;C02213;C02452;C02759;C04435;C07271;C09847;C09859;C09885;C09893;C09906;C11387;C11395;C11398;C11401;C11408;C11409;C11412;C11415;C11938;C11941;C11942;C11951;C17623;C18018;C18369;C19081;C20260;C20425;C20943
M154T364 13.852402778344 0.00106675916348512 0.00432900432900433 0.00347902565467254 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.29560896910239 Sc:Vv 0.140652219624083 0.0479269337325648 up 1108 M154T364 154.13305293316 154.131490097865 154.134521523755 364.339 361.548 369.124 25 25 39330 3668.19818181818 782.01818181818 4264.92307692309 2871.00384615385 5366.90954589844 2352.87777777779 35577.2090476191 53485.6707000001 54783.7317142856 52042.06 55999.8888888889 51731.123888889 54812.1845000001 45725.8999999999 4536.70666666668 1652.22857142857 3478.464 2108.81714285714 1815.88264285715 1315.06285714285 171949.22 41593.6 28862.6492 6392.62199999999 47086.4972499999 49495.4415 70 7 33 TRUE FALSE 0 0 1 0 - - - - - - 1 N,N'-dimethyl-p-phenylenediamine CPD0-1148 2 N,N-Dimethyl-1,4-phenylenediamine;Phenelzine C04203;C07430
M154T410 0.103284329306753 1.04523506513999e-06 0.00216450216450216 2.8651609120725e-05 0.00565386624040257 1 1 1 1.60276025161427 Sc:Vv 0.308432011699892 0.240202047383884 down 1104 M154T410 154.096664470139 154.0948373991 154.098609209449 410.384 409.442 423.155 21 20 6751 25764.5072727273 9543.93083333333 11725.545 27924.0013333334 22648.15625 19823.3947368422 6173.6217 4775.04218181821 10230.056 6785.76858823527 7991.67999999997 10359.312 8366.19041666666 12053.3408 5379.31799999998 4348.68692307692 10934.8986666666 5429.24788235294 7231.89 12670.006 5516.29331207275 3378.07037353516 2375.95518493652 3848.11865386963 3555.31772568647 3321.268016142 [M+H]+ 153.084 111 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M155T263 0.178177770621813 0.000435886462651917 0.00216450216450216 0.00174825796637428 0.00565386624040257 1 1 1 1.3744280611305 Sc:Vv 0.650974124645619 0.213785905956082 down 1115 M155T263 155.027629694766 155.017507125841 155.028502865831 262.629 260.71 264.124 19 19 15037 42121.9813239358 24277.3013233003 11924.7452514648 20681.64375 37578.6897199999 50821.7154782608 84635.0217391304 80897.7587826087 23459.121117647 16802.3608695652 11533.651 44303.7144 55853.2019999999 24601.3495357143 49229.1678659539 20592.9415384615 23655.58 39728.808 57880.956923077 19466.8909999302 36606.2340740742 6940.19700000003 6472.46857142858 19013.8359375 9425.91097359035 19229.4521538462 [M+H-2H2O]+ 190.036 19 3 130 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Nitroquinoline C03474
M155T278 0.0661526349777704 0.00029314237163405 0.00216450216450216 0.00130055655218925 0.00565386624040257 1 1 1 1.83018020487651 Sc:Vv 0.573116472712474 0.182417767817672 down 1114 M155T278 155.027637055933 155.017396952035 155.028293625681 277.848 273.86 279.254 23 23 22722 151910.132086957 64363.5676190479 78926.2532857143 71732.3470500001 115742.790681818 108890.260695652 123376.194638889 93572.8200000001 28040.2115714286 34881.7996470589 21821.9014285714 54087.0723913044 69398.6828888889 45761.1450000001 82355.1098108109 62379.5749473683 60665.4231818181 95145.2775000001 78911.0100869563 116758.895478261 40822.3777500001 10567.851328125 3770.1304098276 23793.6726086956 6512.75784301758 20811.2625 [80][M]2+ 45 2 43 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M155T407 0.175305786015317 8.04173261209156e-05 0.00216450216450216 0.000503175360938587 0.00565386624040257 1 1 1 1.28841383570981 Sc:Vv 0.409990948096553 0.116022634040325 down 1111 M155T407 154.96436172143 154.962676013202 154.976391008184 407.224 390.233 409.557 27 23 6020 13016.1123529412 17187.3866666667 7925.56615384613 18279.5727272728 21245.5410526315 26399.0506666666 19461.5271428571 22394.9856818182 16303.8182222222 14067.3788888889 8453.60235294117 17588.4799999999 13112.5257777778 3597.6576666581 26679.9304545454 17913.2906470589 41020.8 23783.0647826087 26222.590909091 19812.5704736842 3055.14124999997 1471.8314743042 4106.25999999999 1721.962 2475.45454545455 2043.54234483507 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M156T278 0.176796722314282 7.01141784562231e-05 0.00216450216450216 0.000459127516479577 0.00565386624040257 1 1 1 1.41550154710147 Sc:Vv 0.585616138528098 0.103856564185305 down 1132 M156T278 155.529036949755 155.528382242974 155.529930524718 278.136 276.382 279.736 17 17 3914 19281.8957391304 5075.31428571427 12689.5015384616 9268.87049999998 9349.56714285713 14571.7611111111 14046.622 10127.6077142857 4047.41366666666 3970.09066666666 3505.5618888889 8317.55039999997 8763.02563241812 1984.29170109675 8954.7110748291 5337.58682250977 7899.97885640462 12130.56 9792.49700000002 12161.5164705882 6077.27466666668 1495.16596330915 0 1570.348 0 0 [80][M+1]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M156T417_2 0.0530610300993116 1.38532965405336e-07 0.00216450216450216 8.14366037135267e-06 0.00565386624040257 1 1 1 1.77864204051377 Sc:Vv 0.231510599923168 0.019880028086779 down 1144 M156T417_2 156.076088847951 156.075796331269 156.076365994347 417.0195 411.025 427.105 30 26 639058 5305347.51803333 2255929.09304762 2722828.8 6137760.53857142 4334911.68977778 6501320.15917647 1837609.85911765 4062392.47633333 3882005.99200001 3512607.15454546 2968187.8416 3508080.09170732 3449346.18488372 2452253.75 2840399.61217073 2046109.2798 4657944.26944444 2022874.06736364 4471788.71667858 4156746.76106383 373650.318360001 542600.243589744 225192.375833333 293563.368000001 253604.609210527 294219.654135135 [83][M]+ 14 23 1133 TRUE FALSE 2 score{0.8947}adduct{(M+H)+}name{L-Histidine}labid{S0059};score{0.8774}adduct{(M+NH4)+}name{Urocanic acid}labid{S0242} 1 score{0.8939}adduct{(M+H)+}name{L-Histidine}labid{S0059} 1 2 L-Histidine;Urocanic acid HMDB00177;HMDB00301 Organic acids and derivatives;Organoheterocyclic compounds C00135;C00785 71-00-1;104-98-3 6274;736715 1 bacimethrin BACIMETHRIN 7 L-Histidine;Histidine;3-(Pyrazol-1-yl)-L-alanine;D-Histidine;Urocanate;4-Nitroaniline;para-Benzoquinone C00135;C00768;C01162;C06419;C00785;C02126;C19345
M156T452 0.0995264197739713 0.00119371200125484 0.00216450216450216 0.00379926150480594 0.00565386624040257 1 1 1 1.41937885107716 Sc:Vv 0.646405997541554 0.0485370205350025 down 1145 M156T452 156.076114879778 156.075643427434 156.076519618939 452.022 441.19 465.966 36 22 197651 652393.790035714 391798.150482178 333535.414545455 2280478.42372881 582773.947826385 2358620.35925926 251821.7636 352754.7436 375496.283076923 392617.76125 389925.8795 399719.818999999 442270.76208 1187520.0832 619856.899534884 621452.131393939 501990.580410156 267634.628000001 767734.335724138 484580.834501953 233482.438095238 315286.987619047 161954.980370371 239036.740166667 159211.887272727 303370.908711538 [M+Na]+ 133.085 [M+H]+ 155.065 29 15 853 TRUE TRUE 2 score{0.936}adduct{(M+H)+}name{L-Histidine}labid{S0059};score{0.903}adduct{(M+NH4)+}name{Urocanic acid}labid{S0242} 1 score{0.936}adduct{(M+H)+}name{L-Histidine}labid{S0059} 1 2 L-Histidine;Urocanic acid HMDB00177;HMDB00301 Organic acids and derivatives;Organoheterocyclic compounds C00135;C00785 71-00-1;104-98-3 6274;736715 0 - - 0 - -
M156T480 0.0745379761993828 4.1503869942432e-05 0.00216450216450216 0.000327051607850652 0.00565386624040257 1 1 1 1.5469280973227 Sc:Vv 0.411778561386099 2.11309328885647e-08 down 1143 M156T480 156.076055369367 156.075711024832 156.07630987607 479.7665 468.264 492.105 30 26 55557 755967.668744681 784085.768487806 1227607.99313514 427597.259999999 2019555.07261539 365358.395882353 1076941.06734615 493191.454 460301.658818183 476724.119777778 484835.320125 485301.057771428 478962.735096775 288256.24 527276.26908 964131.267813559 1889702.24728037 557548.867972222 506981.223 1279787.57434821 65182.6751999999 95628.1602413792 74825.8996 82736.7766170214 73322.8913125 36333.9755000001 [M+H]+ 155.067 120 23 1133 TRUE TRUE 2 score{0.8947}adduct{(M+H)+}name{L-Histidine}labid{S0059};score{0.8774}adduct{(M+NH4)+}name{Urocanic acid}labid{S0242} 1 score{0.8939}adduct{(M+H)+}name{L-Histidine}labid{S0059} 1 2 L-Histidine;Urocanic acid HMDB00177;HMDB00301 Organic acids and derivatives;Organoheterocyclic compounds C00135;C00785 71-00-1;104-98-3 6274;736715 0 - - 0 - -
M157T256 0.187178766129966 0.00253640313122623 0.00216450216450216 0.00687059191447882 0.00565386624040257 1 1 1 1.36623720586079 Sc:Vv 0.269866709111955 0.014226800804483 down 1175 M157T256 157.107431694653 157.105896462014 157.108616457933 256.347 247.562 260.339 22 21 12318 37346.33 32210.647 47222.9214285713 41187.7599545455 32781.8532173913 40124.835 10447.3384285714 14988.601 20549.796 25872.3300833333 22920.44875 19771.0333333333 19493.5142608696 15066.7673684211 17778.00024 7385.02493333333 33680.6485862069 25935.8429090909 7881.12699999998 24571.5015 1539.80399999999 11048.1189110166 9562.27800717561 7359.55260314941 10156.7433673096 8999.13163452149 [M+CH3CN+H]+ 115.068 [M+NH4]+ 139.08 63 1 47 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M157T283 0.124178614573012 0.000254603825321735 0.00216450216450216 0.00117065982569716 0.00565386624040257 1 1 1 1.52076961614358 Sc:Vv 0.40814155198501 0.249456647794925 down 1161 M157T283 157.045498180725 157.043230235146 157.049316725658 282.631 277.921 292.803 13 13 5468 20192.5215789474 5113.06294759115 16067.5364705883 11666.6733032227 9743.44939999998 6063.36176923074 4851.53157894737 7399.76797485352 4406.62760416667 5073.65440979004 3887.67857142856 2880.308 8177.94778121145 9401.68758512798 4933.12000000002 4993.82157142858 7913.21380645162 5836.15314285715 6103.67003448275 4437.544 6045.1724660773 3666.09042080966 868.947435461957 4888.15933227539 1269.95073630593 2986.80433333333 43 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 S-ureidoglycine CPD0-2298 0 - -
M157T302 0.0638557307612141 0.000169390346934244 0.00216450216450216 0.000869562817170428 0.00565386624040257 1 1 1 1.82854262439118 Sc:Vv 0.655178281157481 2.89078506545563e-08 down 1159 M157T302 157.028120833776 157.027446794813 157.028470795274 302.281 300.445 305.427 25 25 214938 535891.478400002 610692.69 317950.459272727 493755.737142858 635699.812352942 740776.573571431 1039379.4216 862263.096450003 405615.888842105 282121.561222221 219565.027105263 529593.933222222 524223.323473684 52206.7571428571 441389.558399999 403227.979166667 428811.42405263 556841.927833335 613792.471599998 471857.2075 229319.687714286 27475.9040000001 7866.18219999999 40408.9872222224 10303.8804716222 10394.184 [85][M]+ 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 S,S-Dimethyl-beta-propiothetin C04022
M157T349 22.9569892830883 0.00390600609877103 0.025974025974026 0.00965578505114614 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.44564415538592 Sc:Vv 0.0990975468333493 0.0819175003953977 up 1160 M157T349 157.048634779477 157.043153038078 157.049422106257 348.8435 348.062 368.344 16 15 14533 803.964511871338 1235.02432789522 1467.08920669556 936.820299999996 1949.78522805607 1290.73733901978 24722.7494999999 29610.567 23881.3510714286 27507.1852631579 29416.44 25781.2819411765 30769.9347368421 29114.6486842106 1595.50798483456 1355.59532614315 1332.33113606771 1885.98997577868 1226.24437040441 985.41803337546 47096.914117647 29597.8987499999 69384.2889473686 1769.82235294117 59332.8883333333 42215.4625000001 [M+H-2H2O]+ 192.063 72 4 48 TRUE FALSE 1 score{0.8715}adduct{(M+H-2H2O)+}name{Quinate}labid{L0443} 1 score{0.8643}adduct{(M+H-2H2O)+}name{Quinate}labid{L0443} 1 1 Quinate METPA0024 - C00296 - - 2 L-quinate;2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone QUINATE;PENTAHYDROXYCYCLOHEXANONE 6 Quinate;2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone;Valiolone;2-epi-5-epi-Valiolone;5-epi-Valiolone;2-epi-Valiolone C00296;C01295;C12113;C17691;C17694;C21282
M157T36 0.140284656904708 0.00172053714708461 0.00865800865800866 0.00504699481992859 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.16216381634084 Sc:Vv 1.70765230809231 4.79250030596735e-08 down 1176 M157T36 157.121224055737 157.118592317677 157.124103677764 36.022 31.886 66.543 29 23 130191 6185.28675 3310.59333333333 2178.693 3974.42769230769 2779.48454166667 926.716 192529.7935 6236.94615384616 1784.55333333333 2367.484 2073.40111764706 5711.93347826087 4413.37257692308 156886.281639763 5987.84315789474 232096.104724702 3395.6 4891.75733333333 6815.62740277778 1985.158 2525.8344375 1724.80842857143 4918.59666666667 3907.97761904762 3025.726 3542.826 [M+CH3COO+2H]+ 96.0865 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M157T417 0.072636503705524 1.34453128622526e-06 0.00216450216450216 3.39220050046145e-05 0.00565386624040257 1 1 1 1.60872694514597 Sc:Vv 0.141468140638064 0.103372424625358 down 1166 M157T417 157.079366111206 157.078871500724 157.079796861132 416.668 410.153 428.877 27 26 46637 398167.991915254 175533.47 185468.16 467771.186482759 451134.230615385 191105.877272727 255216.538285714 310082.475629629 298160.7885625 232048.64 267160.586 263060.266666667 266107.418704545 183523.699130434 211560.780365853 153024.4341 342997.018867925 158785.580608696 347485.2 308111.869653061 29132.3483333333 46658.2160909091 23532.5923384615 13527.8933333333 23508.2946153846 14468.6433684211 [83][M+1]+ 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M157T513 0.0344044302567914 1.33351865527381e-07 0.00216450216450216 7.96291856000057e-06 0.00565386624040257 1 1 1 1.92832372298793 Sc:Vv 0.14985260093259 1.01409517992543e-08 down 1174 M157T513 157.107614875816 157.10696981637 157.108417501713 513.1815 509.076 520.774 24 23 23325 160864.888142857 112034.617733333 106387.059347826 231685.024358974 204836.062979166 215761.95375 154017.484 134509.981705882 149285.135609756 138120.197531915 118282.622357143 94439.0939130432 154407.600647059 120146.594210526 111404.18255102 130547.69 149690.699793103 123310.048918919 130460.975607843 116742.58365625 24655.0102564102 20751.1905405406 8831.40376420455 9864.69431877136 5451.45426315791 8162.90439967105 [M+H-H20]+ 174.11 6 12 68 TRUE FALSE 2 score{0.9937}adduct{(M+H-H2O)+}name{L-Arginine}labid{S0062};score{0.9637}adduct{(M+H-H2O)+}name{DL-Arginine}labid{n00578} 2 score{0.9915}adduct{(M+H-H2O)+}name{L-Arginine}labid{S0062};score{0.9616}adduct{(M+H-H2O)+}name{DL-Arginine}labid{n00578} 1 2 L-Arginine;DL-Arginine HMDB00517;HMDB00517 Organic acids and derivatives;Organic acids and derivatives C00062;C00062 74-79-3;74-79-3 6322;6322 1 iminoarginine CPD-17095 3 L-Arginine;D-Arginine;Amino C00062;C00792;C02385
M158T145 43.740799538188 0.00124434257718721 0.00216450216450216 0.00392850045112513 0.00565386624040257 1 1 1 1.63482816996225 Sc:Vv 0.102416218117735 0.0600559711965208 up 1205 M158T145 158.095545721135 158.087403664127 158.096169482843 144.5425 116.156 167.153 24 18 313343 7840.64826875575 11726.1089473684 7569.64148667279 5242.17026666667 9346.17367015165 11759.2306679174 157021.838526316 157001.203 129932.133333334 152427.895684211 152155.021722222 134995.438117647 135383.855894737 110060.655157895 7249.24923909505 3027.62209090909 29489.7647302801 2076.19714285714 10281.6551886664 8995.33041381836 198667.785555556 41258.7105789473 1392189.5376 101831.104413793 364386.90665 488338.954941176 22 16 772 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 5-Phenyl-1,3-pentadiyne;Norcapillene C17717;C17796
M158T181 4.55259064302642 0.00026273274540925 0.00216450216450216 0.00120052424709543 0.00565386624040257 1 1 1 1.14840586542344 Sc:Vv 0.197443615559728 0.0354698397029503 up 1199 M158T181 158.080604237438 158.079518599178 158.082120199318 180.613 175.613 184.579 15 15 7932 8398.77771783644 4364.25410226675 5892.96934688792 6369.10534491906 8313.37127911603 9898.83918762207 14161.8216 10637.8935945946 7956.42033333333 13975.9061538461 15567.0055555556 12779.3042307692 12692.17 14577.9103448276 6109.8673125 6772.93807396522 3405.67470588235 3200.99634225028 6168.24043556496 3458.17539978027 30634.9266666667 29981.1637931035 37806.112 16540.4051185021 73277.1567586206 43978.442625 107 11 607 TRUE TRUE 0 0 1 0 - - - - - - 3 beta-methylenecyclopropyl pyruvate;(2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone;3,5-dihydroxyanisole CPD-9739;CPD-10206;CPD-9494 10 Paramethadione;2-Hydroxyethylclavam;Ethadione;3-Methylcrotonylglycine;2,3,5-Trihydroxytoluene;Gentisyl;4-Hydroxymethylcatechol;2,4,6-Trihydroxytoluene;2,4,5-Trihydroxytoluene;Ethyl C07411;C17361;C17724;C20828;C03338;C10792;C14110;C16401;C18317;C20362
M158T242 0.0199941290389559 1.92348071643089e-06 0.00216450216450216 4.30749767296724e-05 0.00565386624040257 1 1 1 2.01652920205694 Sc:Vv 0.0558507446285749 1.75857576534791e-09 down 1201 M158T242 158.095554544005 158.091049328327 158.096535926872 241.748 227.446 253.59 28 25 206196 339078.22 269264.471842105 347550.723548387 1345672.53506667 747980.998624999 1195966.0496 342757.7208 325859.346333334 318151.801595745 326270.240375 319225.118633333 274714.454318182 303861.836086956 299817.13808 258040.095 79297.3571428571 468384.864782609 700804.152708333 141410.325 423554.385257143 22803.135 20721.28416 12212.9826507568 41779.9799999999 10118.7007142857 12164.9415789474 [89][M]+ [M+Na]+ 135.099 65 21 607 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 5-Phenyl-1,3-pentadiyne;Norcapillene C17717;C17796
M158T302 0.056856095020216 0.000445576370354121 0.00216450216450216 0.00177882559804869 0.00565386624040257 1 1 1 1.86642012792502 Sc:Vv 0.712287241869153 2.67099545678992e-08 down 1181 M158T302 157.529689453407 157.528289731827 157.530123379804 302.372 300.835 305.427 22 22 48301 84676.0732 100195.823722222 54629.6136315789 79022.0855882352 117307.34 118837.370222222 210061.252764705 156665.156294118 70935.0695263159 48688.3271249999 38519.6526000001 90088.4399999997 93798.5429333331 9132.39160000002 84363.9840000001 74003.3082352941 67770.2755333334 96317.5479411766 102945.42 76891.2209999997 35125.9563636362 3410.94597080776 670.118829345703 6316.37714285712 1623.58286612374 1683.40431722005 [M+Na]+ 134.54 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M158T303 0.0922704824484563 3.4425001070315e-05 0.00216450216450216 0.00028643647387381 0.00565386624040257 1 1 1 1.67779384134042 Sc:Vv 0.613794606181745 0.146330980248234 down 1186 M158T303 158.029703996048 158.022687143771 158.030694685916 302.737 301.296 321.427 19 18 5810 16326.2213216146 16750.9477692308 9437.33661538459 12500.3542215983 13877.1336888889 20177.5528666667 24406.0795555556 24358.488 9498.97938537598 6588.5477142857 5490.0551 11869.7444 13974.9585333333 4383.73198993389 11879.8613333334 9531.2052631579 13191.5773888888 12593.2226666666 16814.8934999999 14898.3236875 4877.25818181819 1559.10600000002 865.01723069411 2909.85238882212 2629.73574175153 1865.61529541016 [85][M+1]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M158T31 0.16216621104889 5.70183586740737e-05 0.00216450216450216 0.00039950229018539 0.00565386624040257 1 1 1 1.28935162255758 Sc:Vv 0.0857932473208042 0.0505791283035004 down 1213 M158T31 158.153053996422 158.152185303958 158.153843639289 30.679 29.574 34.235 26 26 151062 157525.232352941 92587.6515882353 206623.887722222 70752.2894117647 197105.417641026 81960.1502666667 74203.9542777778 65481.2097058824 62840.1397435897 57385.1244444445 65105.7043 56325.7333333333 57971.7213157895 55662.3055555556 190311.133352941 67262.0823529412 91746.5541176471 246036.536323077 99644.3905882353 185852.972 29966.2009411765 57486.8258333333 15761.3541142857 23686 25394.952 12396.3978 [90][M]+ [M+H]+ 157.147 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (3Z)-3-nonenal CPD-8684 0 - -
M158T33_2 0.300016738787245 6.41159209899688e-06 0.00216450216450216 9.40521278947493e-05 0.00565386624040257 1 1 1 1.09089985350572 Sc:Vv 0.0690110060592756 0.0123585505506902 down 1202 M158T33_2 158.095777826578 158.094737517188 158.09622734235 32.551 31.338 35.229 22 22 15774 19811.8357894737 21752.6080909091 20194.5076923077 21086.8445094613 19768.932 22732.8968421053 16275.6671875 16603.0459375 16777.5813333333 13818.713 14494.75125 16261.1867 14619.5579375 15828.834 16516.8046842105 20341.6443157895 13346.2931578947 22224.6022222222 13306.3294736842 35247.751875 6527.3496 6965.31999999999 6659.37784703573 10646.35728 8819.19433055205 6108.74274706841 [M+H-H20]+ 175.104 2 3 654 TRUE TRUE 0 0 1 0 - - - - - - 1 (E)-7-(methylthio)heptanaldoxime CPDQT-405 1 7-Methylthioheptanaldoxime C17249
M158T391 3.60595385187256 6.15553539024149e-05 0.00216450216450216 0.000419539881640981 0.00565386624040257 1 1 1 1.15133116635184 Sc:Vv 0.254238331431458 0.186099975744572 up 1188 M158T391 158.043646476672 158.042326127016 158.044618773636 391.302 388.917 399.642 15 15 3471 1944.32 3031.9485689799 1848.16235351562 3084.94603165336 3089.10616136634 2221.86584472656 4523.61818181818 4724.93491666667 4284.39800000001 3264.10181818183 6707.80438095237 6055.70339285714 6864.69355932203 4476.16885906717 3542.10672793181 2763.11639138927 3259.37212073285 1551.31808333333 2636.13708251953 4270.74346160889 13718.3314285714 13264.4177777778 11911.1384615384 11292.4212631579 13202.8278947369 10357.5445151515 26 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 adenine;trans-dienelactone;cis-dienelactone ADENINE;CPD-10608;4-CARBOXYMETHYLENEBUT-2-EN-4-OLIDE 9 2-Aminomuconate;5-Nitro-2-furfuryl;Clavam-2-carboxylate;2-Hydroxymethylserine;4-Hydroxy-L-threonine;Adenine;cis-4-Carboxymethylenebut-2-en-4-olide;trans-4-Carboxymethylenebut-2-en-4-olide;5-Formyl-2-furoate C02220;C14293;C17358;C03059;C06056;C00147;C04431;C12838;C20449
M158T406 0.292093900451512 0.00390591586907299 0.00432900432900433 0.00965578505114614 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.00769377189474 Sc:Vv 0.245938240059028 0.194710144252923 down 1214 M158T406 158.172412588573 158.170200943706 158.175089393044 405.656 402.053 417.273 22 19 3759 7654.50743749999 20376.0015384615 12778.2444661458 13795.9941428572 14077.00075 7846.58117647059 10264.4823076923 8581.32321428571 11397.6592258065 5160.81428571427 6701.61833333332 10569.9673063859 10061.5132844344 7278.07999999999 18273.1433478261 9839.2547368421 18260.1618181818 20752.2102051282 13275.5716785714 19636.3413148148 8272.2088235294 10088.2315093994 6487.69454956055 2380.55368511493 1959.08249999999 7099.24189824643 135 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M158T513 0.0570895329211388 5.78960082838087e-06 0.00216450216450216 8.77169290454561e-05 0.00565386624040257 1 1 1 1.75462638261406 Sc:Vv 0.122977131217748 0.101260415844693 down 1200 M158T513 158.091609814802 158.09089181504 158.092003992624 512.764 506.085 520.37 27 26 57212 453913.768333334 380273.410531916 235652.336181818 541985.305846153 527822.005526316 451786.917913042 347528.5415 400867.610294118 352401.143866666 260646.428571429 340908.803941176 386912.514625 366021.074999999 304676.487268292 324213.607903846 276702.7025 435059.460555557 313049.649473684 340542.500869565 383911.155727273 18716.2237499999 53616.6854146342 59672.1013055556 19211.54 16002.4054545454 23263.5010555556 [88][M]+ 6 19 41 TRUE FALSE 1 score{0.9749}adduct{(M+H-H2O)+}name{L-Citrulline}labid{S0063} 1 score{0.8759}adduct{(M+H-H2O)+}name{L-Citrulline}labid{S0063} 1 1 L-Citrulline HMDB00904 Organic acids and derivatives C00327 372-75-8 9750 1 5-(hydroxymethyl)-2-methyl-4(1H)-pyrimidinone CPD-15778 3 Methylimidazoleacetic;4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol;Dihydrourocanate C05828;C13693;C20522
M158T64 0.211947293974729 0.00891892816136811 0.025974025974026 0.0189107012431388 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.47313025246362 Sc:Vv 0.320518218214823 0.263930033526418 down 1209 M158T64 158.116785782801 158.115905010826 158.121773907217 63.849 50.643 77.143 27 23 22350 66356.358 111248.90262069 43516.9563157895 29799.172 80140.0094 186040.781925926 23996.2711578947 55776.5664130435 33189.4932941177 42214.1340666667 43726.478 35310.3543703704 20875.6868571429 27626.5224444445 9042.73263157895 8851.64653846154 18746.8403478261 13004.04875 11799.0166666667 10280.2159565217 1056.125 9443.4553826276 83684.1731151458 6696.86707226983 3187.041 5051.85517241379 48 5 95 TRUE FALSE 0 0 1 0 - - - - - - 1 histidinal HISTIDINAL 7 Homostachydrine;Lentiginosine;Tranexamic;cis-1,2-Dihydro-3-ethylcatechol;2-Propyl-2,4-pentadienoic;7-Hydroxy-6-methylhepta-3,5-dienal;4-Vinylcyclohexene C08283;C10155;C12535;C06727;C16656;C18011;C19311
M159T179 11.2762290276495 0.0138566331623753 0.025974025974026 0.0273159684926302 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.1076715869309 Sc:Vv 0.111742110377459 0.0282098675611154 up 1229 M159T179 159.091049145237 159.090613714844 159.093944283053 178.753 175.913 187.052 16 16 139951 24788.9368954613 22066.8414764404 26644.0277481079 19527.1136259191 19085.688814051 14605.7084189967 85174.5488 93918.6875000002 87840.1479999999 103845.094 114117.236842105 104021.147473684 91548.8405555556 101397.789 3124.66379166666 2140.6 7950.86566543579 10709.9183926053 10377.5661028694 10512.3107299805 497537.961263158 432148.797 45505.4958823529 19726.3118125 301038.637894737 266994.380210527 [M+2Na-H]+ 114.113 [M+Na]+ 136.106 [M+H]+ 158.088 107 3 577 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M159T236 0.175740528839734 0.00162471357164638 0.00216450216450216 0.00482745710986949 0.00565386624040257 1 1 1 1.420459443837 Sc:Vv 0.114093699799351 0.0653075158407715 down 1225 M159T236 159.075761545473 159.075276645476 159.076671124468 236.279 234.124 239.69 26 26 25308 190242.609 70034.1981600001 115124.85 88670.1474999999 121885.585833333 151124.688 70611.2276363636 57374.8325217392 56153.6022857143 53872.575 45980.0775 52221.5552727273 51398.6871428571 55727.9196 36242.5916857143 16760.0058695652 50091.2071304348 41005.3861538461 23536.2353913044 71628.0352 74485.2055555556 40304.952 6049.20040909091 35524.5909565217 11620.8404 19881.2147179487 39 12 317 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 4-Methylene-L-glutamine;5-Hydroxyectoine;2-Aminomuconate;6-Oxo-1,4,5,6-tetrahydronicotinate;Gentianaine C01109;C16432;C03824;C04226;C09960
M159T303 0.17578107573263 1.03807683987447e-06 0.00216450216450216 2.86494587004791e-05 0.00565386624040257 1 1 1 1.37832155876648 Sc:Vv 0.551762791960961 0.20917150215079 down 1219 M159T303 159.024871066974 159.022967748438 159.033226550617 302.981 294.582 311.516 27 24 8202 13843.76175 16640.5696666668 12512.374 16281.5784375 17658.9889411764 22404.1242857143 28153.1490625 21408.1047857142 14516.019 4562.82642857142 8182.33871428572 12159.3396363636 13229.7699285714 7086.53984210525 12510.072631579 27023.6422941177 14315.0526315789 14429.9369230769 18150.8216666667 15403.509 7054.17390000002 5505.96713692801 6462.47000000002 6341.18160792759 2638.49775 3742.75893333333 [85][M+2]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M159T31 0.114537515718815 0.000218897080262539 0.00216450216450216 0.00105129614895698 0.00565386624040257 1 1 1 1.48157247593303 Sc:Vv 0.132664936306703 8.16357472047189e-09 down 1237 M159T31 159.156124806021 159.150497647742 159.158153704118 30.769 21.869 47.123 25 23 19138 16026.4852941177 11405.4648888889 19309.2714754098 8978.28791666667 22784.1027096774 8469.42325 8544.17025 7281.78 6805.19491666666 7550.28736363637 7197.55615384615 5168.81272727273 6970.95995454545 7848.75836363636 17921.3757142857 7019.1 11633.7833333333 29600.1054222222 10362.486 23594.1326666667 2409.02500610352 7464.93928571428 1070.09865517241 3443.11851704915 2012.37909090909 919.622742872972 [90][M+1]+ 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M159T316 0.188132464527541 0.00128817458469115 0.00216450216450216 0.00404191849271787 0.00565386624040257 1 1 1 1.24259051051236 Sc:Vv 0.959953164842042 7.72606492656427e-09 down 1215 M159T316 158.995720630888 158.995112326968 158.996628256762 315.6345 297.681 320.645 38 23 12645 39532.6799999999 38695.1500000002 31082.9631428571 34412.0602222223 119250.863448276 52376.0086842107 183104.5 75109.103894737 42060.4586666666 31396.674 21039.2320000001 41875.197 52191.6475833333 3866.89933333333 55563.3208571428 46034.0754285714 91799.5247058822 100859.212857143 52698.8000000001 8353.68333333336 54891.5921363637 21304.8778378378 3746.56124267578 14952.9097674418 2211.67740013486 3936.60742623465 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M159T399 0.0185326442698579 6.8345137237844e-05 0.00216450216450216 0.000450668735055211 0.00565386624040257 1 1 1 2.0467083697032 Sc:Vv 0.0750117939987199 0.0153168945677566 down 1224 M159T399 159.075607920095 159.075000703266 159.076007009316 398.6875 396.153 404.018 26 26 253185 553487.090578949 355179.923999999 333559.508333334 1262002.076 1029251.6885 1520366.56095238 558487.439526315 541579.736000001 549984.701250001 543017.062499999 508948.443315791 463943.382349999 493786.2664 577132.673684212 491811.909545454 512665.495238094 748885.120000001 587190.10263158 1132794.45190476 550546.286333333 37451.8942857143 20142.0844444444 4728.33749999999 54500.4880952383 2249.588 19779.7125 [93][M]+ [M+NH4]+ 141.041 18 20 295 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 4-Methylene-L-glutamine;5-Hydroxyectoine;2-Aminomuconate;6-Oxo-1,4,5,6-tetrahydronicotinate;Gentianaine C01109;C16432;C03824;C04226;C09960
M159T514 0.108839383365041 0.000129137737643804 0.00216450216450216 0.000713473863476598 0.00565386624040257 1 1 1 1.55428990508945 Sc:Vv 0.169054179797101 0.166966745632829 down 1228 M159T514 159.094807363774 159.093078771552 159.096287112092 513.994 510.718 518.399 21 21 5126 40554.2054634147 19448.6429090908 30958.7572564103 48214.2011428573 48358.1506938776 41372.9718260868 22207.7505555557 22980.5061428571 32705.4776470588 24303.5390322581 32430.9236727273 27025.0449230769 24686.6074390244 29939.6183749999 19841.3060625 24076.6711111111 32133.024 34440.4564705882 11188.4634444444 26262.0387 8928.46242042824 1346.76705882353 5604.1960144043 6087.22905085637 7174.89514668783 5665.48393003402 [88][M+1]+ 6 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M160T144 0.0255450108569216 7.39498431381496e-08 0.00216450216450216 5.6825379462433e-06 0.00565386624040257 1 1 1 2.06981002653216 Sc:Vv 0.653221344478138 2.90941796183176e-08 down 1246 M160T144 160.059701385399 160.059244918512 160.060132301035 143.93 119.208 154.527 27 23 43264 140961.942032258 139790.7764 245418.76790625 71715.5168888889 224834.155769231 156578.682758621 44707.8216842105 55417.6420588235 98275.0616629214 88590.1003076923 45674.9311621622 48233.2113870968 211286.751727196 90471.4666666667 49954.1897142857 58669.4770133333 50076.8218615895 152438.79124812 109161.932865169 79945.0884507042 79028.325 71827.2400192308 37493.7901621621 30715.5469979982 17872.3274285714 15217.8582857143 [M+H-H20]+ 177.065 22 1 51 TRUE TRUE 0 0 1 0 - - - - - - 1 6-methyl-H2-pterin CPD0-1715 4 4-Hydroxy-4-methylglutamate;3-Keto-scyllo-inosamine;(2Z,4S,5R)-2-Amino-4,5,6-trihydroxyhex-2-enoate;(4S,5R)-4,5,6-Trihydroxy-2-iminohexanoate C06034;C17576;C20844;C20845
M160T155 8.180963383769 0.00501611209930441 0.0151515151515152 0.0117948859903044 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.25976429766063 Sc:Vv 0.109289540665797 0.00821975541425873 up 1254 M160T155 160.074963871622 160.074469319058 160.079254176624 155.458 141.039 179.78 21 19 147611 54781.2219657898 44227.2838407818 59945.3272472563 6478.43869565217 4144.47 4152.225 205445.07425 193148.5907 172218.60635 167976.705 165851.722947368 153341.5 149794.74 141434.594 9466.28665161133 1242.64000000001 9995.22679057874 21033.410340049 3453.58592 12849.6018810272 282317.016 179338.790526316 247787.37631579 43058.5062499999 609757.211315789 337125.389294118 [M+3Na-2H]+ 93.119 117 6 141 TRUE FALSE 1 score{0.8484}adduct{(M+Na)+}name{Tyramine}labid{S0124} 0 1 1 Tyramine HMDB00306 Benzenoids C00483 51-67-2 5610 0 - - 0 - -
M160T225 0.257939605734204 0.00606670134888163 0.00432900432900433 0.0137695381773748 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.21521025844952 Sc:Vv 0.485091942393592 0.0964153914183022 down 1242 M160T225 160.037131709905 160.035394495162 160.04355524242 224.8965 207.368 232.068 16 15 1367 2787.1545 2082.22971428572 2860.6905882353 2722.56281578948 1958.02128855387 1434.58068847656 3892.439 2225.84622870551 1400.67822893928 1347.09149169922 761.724 1323.41534423828 2271.64170698686 1925.94478607178 3144.523 1936.22 3727.12296296296 621.52875 1551.67521550105 1160.84571428572 5343.70657692308 465.801223754883 1271.73808333333 989.903967721122 3964.94577777778 768.816000000001 174 14 113 TRUE TRUE 0 0 1 0 - - - - - - 3 anthranilate;4-aminobenzoate;ethyleneglycol-P ANTHRANILATE;P-AMINO-BENZOATE;CPD0-1457 8 Anthranilate;4-Aminobenzoate;N-Methylnicotinate;4-Nitrotoluene;3-Nitrotoluene;2-Nitrotoluene;4-Fluoro-L-threonine;Tromethamine C00108;C00568;C01004;C14394;C19486;C19597;C15533;C07182
M160T254 21.9411497974068 0.00216045234664267 0.00432900432900433 0.00606939981827428 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.38561706367248 Sc:Vv 0.208381252696102 0.00914049992907015 up 1250 M160T254 160.074836179253 160.073957283782 160.075736361289 253.965 245.555 255.882 23 21 575814 26508.2746516636 3757.68928571429 16290.7824530351 159752.308333334 14771.3883 45089.7906250001 343240.3095 454348.87238889 551443.196842106 597686.027578949 656282.38523077 652075.036815789 621223.504615384 616310.999999999 2817.48111111111 3901.62117647059 4744.81368421052 16536.8674468994 14916.8260048314 17691.0920837402 109869.398571429 391341.495 1125557.17894737 3878204.427375 186656.314222222 1060009.667375 [97][M]+ [M+K]+ 121.112 52 9 1491 TRUE FALSE 2 score{0.8993}adduct{(M+H-H2O)+}name{5-Hydroxytryptophol (5HTOL)}labid{L0204};score{0.8941}adduct{(M+Na)+}name{Tyramine}labid{S0124} 1 score{0.8987}adduct{(M+H-H2O)+}name{5-Hydroxytryptophol (5HTOL)}labid{L0204} 1 2 5-Hydroxytryptophol (5HTOL);Tyramine HMDB01855;HMDB00306 Organoheterocyclic compounds;Benzenoids -;C00483 154-02-9;51-67-2 9061;5610 1 indole acetaldehyde INDOLE_ACETALDEHYDE 4 Indole-3-acetaldehyde;3-Methyl-quinolin-2-ol;Echinopsine;N-Hydroxy-1-aminonaphthalene C00637;C06345;C10663;C14789
M160T274 0.164959630111944 0.000173764968233125 0.00216450216450216 0.000886699102220855 0.00565386624040257 1 1 1 1.28749485117291 Sc:Vv 0.318447807068038 2.29108097778417e-08 down 1257 M160T274 160.093844115908 160.093027879918 160.09453276688 274.086 272.312 274.715 14 14 5810 6376.77777777773 8101.904296875 8278.6171875 23547.676 8452.32222222224 12251.1594545454 5782.39550000001 7499.46085510254 8322.94901733399 10411.4230499268 8984.14811876085 3093.00666666666 6114.26970000002 8581.82538461533 6662.50000000002 7483.27999999996 10779.47085 7747.73775000002 4635.69600000003 12937.2833333333 2147.59617919922 5112.22917480469 2963.25035095215 9456.53784857856 2357.08407315341 3683.79201253255 15 1 171 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M160T302 0.359569390389204 8.24781638701536e-06 0.00216450216450216 0.000110067624588127 0.00565386624040257 1 1 1 1.00259945475395 Sc:Vv 0.0557398173542035 0.0445730165128214 down 1240 M160T302 160.036543632798 160.027803939172 160.036890393105 302.003 288.594 304.725 27 26 440005 2308806.63563637 3080689.93186957 2539996.43341668 3066930.38399999 2705462.63478261 2946539.88173913 2981104.08504348 2729565.96104348 2634714.14909091 2524969.95040909 2589537.79636363 2466987.70204545 2673831.59056522 2323821.39818181 2581287.78154545 2497609.71440909 2698685.42417391 2808956.83818182 3008320.93181818 2390738.71272727 1521373.7168 985138.833499999 833708.395799998 1535602.12266667 1344105.76028571 1281562.6824 [95][M]+ [M+Na]+ 137.047 17 26 108 TRUE FALSE 0 0 1 0 - - - - - - 3 anthranilate;4-aminobenzoate;ethyleneglycol-P ANTHRANILATE;P-AMINO-BENZOATE;CPD0-1457 7 Anthranilate;4-Aminobenzoate;N-Methylnicotinate;4-Nitrotoluene;3-Nitrotoluene;2-Nitrotoluene;Tromethamine C00108;C00568;C01004;C14394;C19486;C19597;C07182
M160T319 5.05167959744989 5.57365478843703e-07 0.00216450216450216 1.90521612700804e-05 0.00565386624040257 1 1 1 1.34309880591391 Sc:Vv 0.153938505246491 0.0699672249076248 up 1255 M160T319 160.096002467374 160.095135173232 160.096416607164 318.956 308.858 323.065 30 26 85124 48177.1142857144 30817.9362142857 37731.6097058824 34870.6482 36418.9038378378 37870.1225294119 80494.4664444444 74134.9612105265 104633.6562 104021.877333333 114675.782352942 98943.2399999998 92427.925 102516.9 49537.0842857144 54988.7866666666 73030.424137931 48767.3699999998 29255.91 31729.76 191319.17525 322136.387368421 156612.82017647 201778.411578948 227596.506666667 192469.72 [98][M]+ 25 5 171 TRUE FALSE 0 0 1 0 - - - - - - 3 homofuraneol;methoxyfuraneol (keto form);methoxyfuraneol (enol form) CPD-10201;CPD-10213;CPD-10214 5 5-Acetamidopentanoate;(-)-Betonicine;3-Hydroxystachydrine;Calystegin;4-Oxocyclohexanecarboxylate C03087;C08269;C10151;C10850;C03767
M160T33 0.0344073126390118 1.87398518799275e-06 0.00216450216450216 4.2443651042143e-05 0.00565386624040257 1 1 1 1.87264428251202 Sc:Vv 0.0844569660739293 0.0630481672659619 down 1265 M160T33 160.132337692991 160.130821924525 160.133176353959 33.127 31.822 36.71 21 21 218702 171809.63496 94381.6662068966 171513.296615385 90144.7322222222 193030.373384615 324112.490416667 119323.993 109176.067 88905.7546875 100356.154642857 95068.5794444444 91439.9309090909 98775.6576923077 92185.3255833333 72166.4483333333 29591.245 51241.3320666667 442640.395169811 44293.3961538462 153523.188823529 2133.02909090909 9926.76569366455 8002.4471880042 10017.6642899947 8491.16008481112 7639.2314655304 [99][M]+ [M+H-H20]+ 177.143 34 14 366 TRUE FALSE 0 0 1 0 - - - - - - 3 histidinol;(3Z)-hex-3-en-1-yl acetate;5-oxooctanal HISTIDINOL;CPD-12846;CPD-9422 7 Cycloheptanecarboxylic;Cyclohexyl;2-n-Propyl-4-pentenoic;2-n-Propyl-2-pentenoic;2-n-Propyl-3-pentenoic;Allyl;(Z)-3-Hexen-1-ol C12104;C12297;C16648;C16653;C16654;C19318;C19757
M160T398 7.01476261339525 0.000514307499436893 0.00216450216450216 0.00198643668557147 0.00565386624040257 1 1 1 1.39349288831806 Sc:Vv 0.162973734989087 0.0494989364244219 up 1256 M160T398 160.095783905343 160.095071247551 160.096374297124 398.073 395.503 405.773 23 23 96050 11395.0238888889 8209.59359999998 26531.96 15235.044 75025.5692524157 8539.04695652171 79963.6597894738 131722.7115 127091.030526316 130701.40215 115119.213526316 106973.476894737 116854.528421052 134099.702380953 8165.19999999999 15673.2566666667 21375.36 46836.4038024902 83245.6296212333 12143.7158181818 135967.1315 159975.6735 333765.0375 277299.082199999 318905.769 342784.972400001 18 11 121 TRUE FALSE 0 0 1 0 - - - - - - 3 homofuraneol;methoxyfuraneol (keto form);methoxyfuraneol (enol form) CPD-10201;CPD-10213;CPD-10214 5 5-Acetamidopentanoate;(-)-Betonicine;3-Hydroxystachydrine;Calystegin;4-Oxocyclohexanecarboxylate C03087;C08269;C10151;C10850;C03767
M161T136 0.163850660337497 0.0045243227399879 0.0151515151515152 0.0108711347749924 0.0286669397548059 0.916666666666667 0.693055555555556 1 1.0563866554077 Sc:Vv 0.251044723085715 0.124548611565714 down 1272 M161T136 161.037295787723 161.034883665042 161.044029872373 135.8515 117.841 153.567 24 22 5482 15985.6016842105 3829.69107692307 16849.5126666667 14451.9112173913 11376.63 1742.24571428572 11940.7699230769 10498.8497058824 14040.8671 16338.77168 11294.9987222222 11282.3355 11832.2514285714 19454.5454545455 37979.5 16123.8272608696 22896.0026842105 5191.53103383382 3494.53066666666 24885.2740869565 2925.18643367992 1366.53106868968 4602.78483333334 1725.38381958008 3438.1727755102 2100.39588888889 13 1 80 TRUE TRUE 0 0 1 0 - - - - - - 2 2-phenylethanol;4-methylbenzyl alcohol CPD-7035;4-METHYLBENZYL-ALCOHOL 11 Phenylethyl;4-Methylbenzyl;1-Phenylethanol;2-Methylbenzyl;3-Methylbenzyl;(S)-1-Phenylethanol;4-Ethylphenol;2-Ethylphenol;3-Ethylphenol;2,4-Dimethylphenol;Chlormequat C05853;C06757;C07112;C07213;C07216;C11348;C13637;C14385;C14386;C14582;C18585
M161T156 0.111483610900361 0.000963924238111928 0.00216450216450216 0.00321985694601662 0.00565386624040257 1 1 1 1.31909913355728 Sc:Vv 0.0993995979896635 0.0420098828374971 down 1279 M161T156 161.07829225851 161.077592845499 161.078689672964 155.5065 149.609 180.44 14 14 92268 175954.397191098 171534.80992296 771409.735317993 71087.1372600355 109570.626788669 264061.915039062 23044.3948421053 23658.2338947369 22694.9939473684 20275.910117647 22751.59275 18130.8757142857 18460.7146666667 18713.5784285714 39007.6341543198 28745.1789347331 67573.1655476888 23862.5555220894 11506.7223358154 28413.0687011719 35799.4385789474 22642.3434 29246.9177 6987.44210526316 70612.3811052631 42979.5201111112 [M+H]+ 160.071 117 13 488 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M161T225 7.02291772379158 0.0024999366864019 0.00216450216450216 0.00679578164671148 0.00565386624040257 1 1 1 1.40758929775986 Sc:Vv 0.156267151473276 0.147116421336273 up 1286 M161T225 161.106580060383 161.098193315122 161.108398245438 225.228 213.303 243.862 19 17 40595 32738.7162486109 5980.80192197602 14795.7606078117 1756.78291666666 2142.872 6955.6119140625 41755.9409090909 53744.067 36998.8605 49498.0909090909 44395.5805 37238.67 56590.0380204081 46567.6193571429 40655.4101611328 1726.52726470588 8800.97300095992 4697.42815063477 3366.66283630371 26634.9277512123 121869.248 151249.646590909 64083.7269999999 103396.130526316 100407.727058824 82885.5560000001 [M+NH4]+ 143.073 11 10 488 TRUE TRUE 1 score{0.8732}adduct{(M+H)+}name{Tryptamine}labid{L0087} 0 1 1 Tryptamine HMDB00303 Organoheterocyclic compounds C00398 61-54-1 1150 0 - - 2 2-Naphthylamine;1-Naphthylamine C02227;C14790
M161T254 16.0937989236101 0.00190317556786196 0.00216450216450216 0.00548153727372687 0.00565386624040257 1 1 1 1.36893268679146 Sc:Vv 0.205701137266299 4.33874915752319e-09 up 1277 M161T254 161.078290971035 161.073285093374 161.079014803546 253.965 236.422 255.871 19 18 70484 5052.05928548177 7000.01718648275 6716.92441940308 20414.4859285714 1972.08742857142 5547.37200000002 40305.8759999999 56926.28025 66676.2273684211 74234.3477368422 79599.1490000001 77820.5129411763 68618.5643333335 72637.05 10173.9036363636 3370.51141548157 6507.69641113281 3905.25695800781 3422.56692504883 4817.34052770278 29470.294117647 50413.845 129203.229473684 467946.634249999 21707.6533333333 127792.7775 [97][M+1]+ 52 9 42 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 5-Tetrazolyl-glycine C13738
M161T302 0.359551129430643 9.105494344049e-06 0.00216450216450216 0.000117511851814472 0.00565386624040257 1 1 1 1.00315272620901 Sc:Vv 0.0470880729775964 0.0410059257003449 down 1271 M161T302 161.039459056749 161.039119338268 161.039848064984 302.219 299.551 304.725 26 26 44241 194523.369599999 267192.322727273 226377.976500001 269514.237666666 241071.656294118 241484.238227273 242644.670736842 235441.8504 222688.458428571 216214.646590909 230091.043636363 204934.849 228818.642086957 204287.732727272 234395.617238095 198995.5695 238622.172307692 249312.765454545 256891.423310345 210481.809894737 134035.525333333 84407.5947368423 73072.0035499998 130891.3173 118049.071105263 118565.99025 [95][M+1]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M161T317 0.21272911106079 0.0057808901170365 0.00216450216450216 0.0132332408695479 0.00565386624040257 1 1 1 1.33404656279525 Sc:Vv 0.422063905695423 0.130552187142921 down 1270 M161T317 161.027479843706 161.026616018469 161.028803018325 317.4945 309.043 321.616 18 14 9569 32906.6478333333 31671.8117647059 21088.4500000001 23480.2125 40641.5572415865 36464.8453750001 25655.7350714286 32094.7634615385 16943.7192007212 14590.8934020996 13664.9454545454 26229.8758749999 24361.3873571428 5644.48800000003 22734.9445706881 18413.9325420673 19017.5911231408 32610.6364285716 29103.6479999999 26338.908 23638.9979832967 10803.0235877404 4040.76999999999 9310.13302142804 544.066077599159 2609.1898890904 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M161T319 3.90739862588606 0.000260787102824271 0.00216450216450216 0.00119348928295249 0.00565386624040257 1 1 1 1.24436271904248 Sc:Vv 0.258163630032156 2.23453523664181e-08 up 1285 M161T319 161.099312430099 161.097975246184 161.100765008102 319.082 313.912 320.787 14 14 9109 6360.78076171875 3651.66021728516 3370.34870771928 1909.16560000002 2115.35234578451 2007.32200000003 2774.01449999999 6888.75447619048 7712.8190636268 6886.02500000002 7040.01111111108 5150.04050000001 6151.74053192139 6280.07250000001 3919.12014007568 5024.25588754507 4766.05556996663 4723.86149851481 3564.96737670898 3010.69348144531 13209.4244117647 27224.4350000001 16011.1201875 12225.0545454546 17586.36 15491.6231578947 [98][M+1]+ 25 3 675 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M161T359 0.212746561285317 0.0106673780126171 0.00865800865800866 0.0219566462350033 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.13953748711206 Sc:Vv 0.154100165743314 0.138897243655563 down 1268 M161T359 160.900420190928 160.898607901188 160.901967165919 358.502 342.677 366.4 21 20 3737 8894.2969473684 9674.27294117649 18790.6295652174 5590.48611111113 5064.86876593696 2787.03840008904 3899.56447058823 3731.24894117647 2980.8 2623.5965 3186.52840383429 2870.82 3522.825 2360.39230769231 13094.8987272727 17086.3188888889 3582.40827272727 4633.61465217392 7738.64677419353 2413.2746 3089.848 3879.74166666667 3160.324 1796.66478207237 615.880508422852 217.705825805664 12 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-Bromoacetaldehyde C14870
M162T114 0.232723371524229 0.00498502671183606 0.00216450216450216 0.0117486873211748 0.00565386624040257 1 1 1 1.18073980194632 Sc:Vv 0.106135552922591 0.0976658643540757 down 1309 M162T114 162.094476341721 162.089189942293 162.098553201307 113.8785 109.097 145.412 24 21 6003 37359.4560816447 36234.6068082063 42571.8374125163 21705.9428571429 14146.5286666667 18145.7382857143 13229.3071578947 12192.4679333333 10503.94275 13102.8024705882 9647.22000000001 12172.8 10559.3270588235 10414.565 20714.4 11095.0174761905 7037.20802173913 14763.77105 26568.072 22224.3813157895 9498.52385185185 10607.7206511628 9542.45799217224 1170.385 12352.0847167969 5672.59560000001 [M+Na]+ 139.099 [M+H]+ 161.081 71 2 257 TRUE TRUE 1 score{0.9637}adduct{(M+H)+}name{3-(2-Hydroxyethyl)indole}labid{n00480} 1 score{0.9602}adduct{(M+H)+}name{3-(2-Hydroxyethyl)indole}labid{n00480} 1 1 3-(2-Hydroxyethyl)indole HMDB03447 Organoheterocyclic compounds C00955 526-55-6 10685 1 aminomethylpyrimidine CPD-13578 3 Tropinone;Supinidine;1-Indolizidinone C00783;C10400;C16697
M162T124 0.143354969900349 0.00346677499174514 0.00216450216450216 0.00878234724799559 0.00565386624040257 1 1 1 1.42344934122106 Sc:Vv 0.315868099845652 0.2784222398369 down 1307 M162T124 162.075387513839 162.075089694032 162.076130342276 123.857 112.369 132.626 14 13 5757 70718.344125 52730.8381446632 61528.3333240856 120353.519206349 197104.777777778 103842.227666667 34017.1035 70481.2362222222 36168.9236938477 35797.5837927246 36307.4974937439 31457.69955 35214.7823515672 32011.3209022854 25376.1225385666 12645.587677002 92140.1692030075 34710.8777 18454.7768421053 27613.6342857143 30638.4570833333 18644.6456079483 13144.3737866437 16520.8055639022 19466.081747616 1343.64560000001 [M+NH4]+ 144.045 138 2 103 TRUE TRUE 2 score{1}adduct{(M+CH3COO+2H)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.947}adduct{(2M+NH4)+}name{Pyruvaldehyde}labid{L0281} 0 1 2 Cyclopropanecarboxylic acid, 1-amino-;Pyruvaldehyde HMDB36458;HMDB01167 Organic acids and derivatives;Organooxygen compounds C01234;C00546 22059-21-8;78-98-8 535;880 0 - - 0 - -
M162T255 0.188610149267006 0.0155588887151117 0.00216450216450216 0.0300552482239009 0.00565386624040257 1 1 1 1.14074816333077 Sc:Vv 1.66683635665878 1.1390275518915e-08 down 1315 M162T255 162.148212611491 162.147183129242 162.149194220108 254.921 247.376 266.317 22 19 30384 4509.19040000002 11086.0588235294 20081.5333333334 3612.67499999999 5539.03731818181 6438.4048235294 7203.76486666668 4458.8232 4696.33676470586 6349.30093750001 7659.69882352939 8943.96886363636 239857.691925049 234219.508544922 7521.39428571429 5635.05352941176 3454.10000000003 8446.06125000001 4360.80342857143 7510.68781818179 4466.81984615385 144428.78579058 86121.7438201904 93479.4705317571 113800.124511719 99218.555851237 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 octanoate CPD-195 2 Octanoic;Valproic C06423;C07185
M162T258 0.184681298878033 5.11687279561419e-06 0.00216450216450216 8.16269653433324e-05 0.00565386624040257 1 1 1 1.36277432169817 Sc:Vv 0.0750658171095852 0.0223053916329179 down 1303 M162T258 162.075322745743 162.074870579068 162.075661726282 258.427 247.624 261.154 27 26 56648 964614.462617647 864548.513454546 691179.099999999 766291.25075 765602.956189655 709781.435773585 540805.106491228 524716.4405 559437.914632653 526683.501024391 525058.204595745 440858.940325581 464101.285888889 497911.120407407 433546.827022222 374055.758974359 654362.529157895 681820.18975 450367.173422222 820557.008 349324.650794117 188972.838363637 175350.244444445 128361.164153846 150550.808956522 186093.73825 [M+Na]+ 139.08 [M+H-H20]+ 179.08 63 16 129 TRUE FALSE 2 score{1}adduct{(M+CH3COO+2H)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.9272}adduct{(2M+NH4)+}name{Pyruvaldehyde}labid{L0281} 0 1 2 Cyclopropanecarboxylic acid, 1-amino-;Pyruvaldehyde HMDB36458;HMDB01167 Organic acids and derivatives;Organooxygen compounds C01234;C00546 22059-21-8;78-98-8 535;880 0 - - 14 D-Glucosamine;1-Amino-1-deoxy-scyllo-inositol;D-Galactosamine;D-Mannosamine;Nojirimycin;beta-D-Glucosamine;Kanosamine;neo-Inosamine-2;L-Altrosamine;D-Allosamine;D-Gulosamine;L-Idosamine;D-Talosamine;7-Aminomethyl-7-carbaguanine C00329;C01214;C02262;C03570;C06763;C08349;C12212;C17578;C21035;C21038;C21048;C21051;C21060;C16675
M162T277 0.0998472340643446 6.77785747582854e-05 0.00216450216450216 0.000448237160207928 0.00565386624040257 1 1 1 1.62339896953657 Sc:Vv 0.671973380266061 0.244433766559696 down 1297 M162T277 162.044346164103 162.043509917241 162.04697100431 277.024 256.285 278.367 23 19 6493 40657.6781304348 17055.7543157895 18816.603 25001.9625 28812.6823333334 21040.1869812012 10680.2614285714 4448.38388497489 7461.62096296038 9644.41238095237 11112.0768125 17346.6382222222 24193.539 33177.6630000001 29558.1365217391 17791.1270526315 10030.7036666666 30940.2057391304 30149.924125 21879.0425 6471.12753753662 3764.01149204799 4361.60277777778 14886.4018947369 4075.77413675059 16614.18 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M162T31 0.134958220337492 0.000158963477235125 0.00216450216450216 0.000829899467963307 0.00565386624040257 1 1 1 1.28389508094617 Sc:Vv 0.14551057559642 0.037984903469746 down 1300 M162T31 162.057362355286 162.054088206729 162.063293246105 31.439 30.444 40.74 24 22 49076 60652.9285714286 17575.7511428571 23773.281 15122.375 84361.824 32156.1153846154 22515.2202380952 18840.26784 14361.2011666667 16239.6553846154 15226.2888888889 18920.8598484848 18318.2516666667 14281.988 14428.68075 1921.56 4930.9 59798.3085714285 8125.059921875 39348.599 10601.3141174316 10007.585178522 5304.07285714286 3402.038125 5220.61219993004 5305.98932647705 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 S-Allyl-L-cysteine;Entadamide C16759;C20204
M162T317 0.251695340295264 0.000128682920452077 0.00216450216450216 0.000712635466676906 0.00565386624040257 1 1 1 1.2050219036684 Sc:Vv 0.681964740819655 0.186186845700233 down 1299 M162T317 162.044301356045 162.042464259261 162.054726439008 316.619 303.492 323.573 26 20 9773 42875.3976060606 34209.7129523809 21956.3622 48869.8904347825 35992.5868421052 30756.8093684212 19890.6611538462 11081.6921044922 19539.248840332 19468.1134082031 19557.7133007812 33464.5432 36549.3425499999 71058.8292999999 39844.9599999999 29284.32325 31359.1154761905 47074.0365600586 49084.974 32171.0165624999 14847.8880000001 25438.842137931 12523.5075 37284.7156250002 27515.3448387097 49565.6316363637 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M162T359_2 0.131671567311626 0.00869652502977089 0.00216450216450216 0.0185226530389522 0.00565386624040257 1 1 1 1.47618015433246 Sc:Vv 0.228593736723796 0.126226798339201 down 1311 M162T359_2 162.111963398069 162.111002027893 162.112338842256 358.694 345.819 361.424 35 25 319560 520921.76975 617287.184999999 775033.1 896987.115789471 929925.539894737 552373.465263158 405594.396836363 334037.6857 460946.506263157 388669.617142858 404976.804500001 424612.885714286 427783.298999999 641741.480526316 281960.408578947 104871.1629 1106074.40631579 410697.759000001 359066.860000001 781785.97 312612.667368421 199762.256842105 129199.0835 5392.43359375 135591.5173 178164.723157895 [101][M]+ [M+H]+ 161.105 12 20 230 TRUE FALSE 1 score{0.9902}adduct{(M+H)+}name{L-Carnitine}labid{S0060} 1 score{0.9729}adduct{(M+H)+}name{L-Carnitine}labid{S0060} 1 1 L-Carnitine HMDB00062 Lipids and lipid-like molecules C15025 541-15-1 2724480 1 ethyl-2-methylacetoacetate ETHYL-2-METHYLACETOACETATE 4 L-Carnitine;(S)-Carnitine;trans-4-Hydroxycyclohexanecarboxylate;7-Oxoheptanoic C00318;C15025;C04404;C16590
M162T435_1 0.342624186199597 0.0185849812325912 0.00865800865800866 0.034960579896252 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.0009656655468 Sc:Vv 0.966056836546381 4.45518277356088e-08 down 1292 M162T435_1 161.96926913552 161.968215574803 161.970464694664 435.3645 428.756 436.046 22 22 5810 5491.6111764706 2123.61646153845 2795.96785714285 5314.158 5634.145 5907.56200000002 7029.60980000001 2514.77429199219 2362.55119999999 4691.41230010986 4259.42375 13578.2899 26743.3171 6742.58807142856 6925.797 7097.57403564453 2328.72077058491 5437.5625 5119.855625 3782.65333333333 1894.91727272726 2988.01538461537 7497.91257142858 1507.84 7775.85625000001 6706.19770588236 [M+Na]+ 138.981 7 4 28 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M162T435_2 0.29490839733641 0.00274143630499165 0.00216450216450216 0.0072693965182098 0.00565386624040257 1 1 1 1.07404919528776 Sc:Vv 0.263596020381495 1.21996887929064e-08 down 1302 M162T435_2 162.063973633083 162.054023723243 162.064719980458 435.41 434.147 437.838 13 13 3076 6776.72922307795 4980.41292724609 9545.23481250001 5492.38310546875 5571.50610351562 5190.57057698568 7992.76410000006 6926.63527777775 5330.9666666666 3957.70000000001 3844.84899999998 6689.24714285715 6297.05590909089 7988.50207692307 7504.06036376953 19866.31075 3577.36388549805 3839.34923400879 2584.03080000001 3602.9194 1188.72142857143 1341.76115384615 5444.92049153646 2530.39698375355 4343.19207000732 4772.73373413086 [96][M+2]+ 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 4-amino-2-methyl-5-pyrimidinemethanol HMP 2 4-Amino-5-hydroxymethyl-2-methylpyrimidine;L-Histidinal C01279;C01929
M162T499 5.45519191008419 0.0042009127187053 0.00216450216450216 0.0102554258375868 0.00565386624040257 1 1 1 1.08882655941009 Sc:Vv 0.351553206907637 1.4603834677661e-07 up 1306 M162T499 162.075379041732 162.074610492267 162.076224532086 498.5845 494.405 512.246 18 14 24121 6195.36025197882 4538.50769181685 4562.92376349954 5994.49817858244 4720.55711534288 5287.72933959961 25377.5884150943 12160.0788636364 11348.142 12521.38 10732.3322105263 12039.1065789473 13304.0556 9359.88699999997 3598.89501953125 3169.87295968192 4494.71263684724 4678.0319101434 3549.18398649796 4466.62080784848 67631.1693999999 56415.04 10058.9291666667 91214.3913043479 26270.60975 24786.82128 [M+H]+ 161.078 82 1 74 TRUE FALSE 4 score{1}adduct{(M+CH3COO+2H)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.9969}adduct{(2M+NH4)+}name{Pyruvaldehyde}labid{L0281};score{0.8718}adduct{(M+H-H2O)+}name{Glucosamine}labid{S0082};score{0.8156}adduct{(M+H-H2O)+}name{D-(+)-Galactosamine}labid{S0340} 1 score{0.8001}adduct{(M+H-H2O)+}name{Glucosamine}labid{S0082} 1 4 Cyclopropanecarboxylic acid, 1-amino-;Pyruvaldehyde;Glucosamine;D-(+)-Galactosamine HMDB36458;HMDB01167;HMDB01514;METPA0263 Organic acids and derivatives;Organooxygen compounds;Organooxygen compounds;- C01234;C00546;C00329;C02262 22059-21-8;78-98-8;3416-24-8;- 535;880;439213;- 0 - - 0 - -
M162T59 5.47966078982484 0.00326407921614885 0.0151515151515152 0.00835527527634707 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.10730440759992 Sc:Vv 0.642265397831247 0.119514736690012 up 1310 M162T59 162.090598474996 162.089141594378 162.10002649315 58.7125 51.306 65.817 16 15 3532 36102.0144230769 9429.39484289921 9441.63562647502 28358.9861265823 13220.9361818182 23530.084 6143.60469767442 6536.12611764706 8875.31885714286 15628.8843647883 14074.9455291346 11830.8973461538 2708.20694117647 744.856000000001 9398.75838709678 5275.57506737342 5538.20910344828 13401.6117317073 9961.08025621687 32813.4387321429 18050.5137335459 17101.4252433777 16547.2182863676 12043.3995728926 15603.6574366643 1374.2270625 [M+CH3CN+H]+ 120.061 48 2 257 TRUE FALSE 1 score{0.9637}adduct{(M+H)+}name{3-(2-Hydroxyethyl)indole}labid{n00480} 1 score{0.9602}adduct{(M+H)+}name{3-(2-Hydroxyethyl)indole}labid{n00480} 1 1 3-(2-Hydroxyethyl)indole HMDB03447 Organoheterocyclic compounds C00955 526-55-6 10685 0 - - 0 - -
M163T214 3.82571800880539 0.000127613512706613 0.00216450216450216 0.000708047224583127 0.00565386624040257 1 1 1 1.10083310683195 Sc:Vv 0.174772102435544 0.138630915325612 up 1332 M163T214 163.07448949641 163.073767081534 163.075263754324 214.249 208.104 222.85 15 13 7450 15806.9026184082 11768.5118936392 12276.1272078294 7249.27420298258 7457.16060339886 13479.2261955955 24192.2955714285 25786.5202824519 32379.7231521739 27138.5075 34685.0934782609 33812.5838297872 23148.3823478261 23778.5709090909 21368.5985217391 9852.2646522522 21547.411826087 7167.30975540825 5759.26584411621 12995.1124191284 40031.97725 38452.1455151367 38182.95325 96193.2543478261 30368.8800625 47215.2287326389 [M+Na]+ 140.078 69 3 80 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M163T327 0.110739780535609 0.00126426467063989 0.00216450216450216 0.00398284022848692 0.00565386624040257 1 1 1 1.63840514100341 Sc:Vv 0.19740855702081 2.06715216260871e-08 down 1318 M163T327 162.955244342203 162.953177329616 162.956284404437 326.508 323.531 330.005 23 23 3513 10918.9666666667 7461.9799090909 13800.6581428572 7609.8909090909 8954.89692857145 5752.00862068965 3941.80911538462 5093.95230000002 4369.46488888891 5095.35833333335 4776.87000000001 3479.67999999999 5895.81230769227 6078.59230769232 6686.27100000003 6191.2425 3763.32222222225 6254.79285714284 6247.7828571429 7830.94499999998 5466.87899999998 4985.00845336914 581.740905761719 1020.04800000001 404.888067072088 1695.6629090909 [M+H]+ 161.95 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M163T359 0.137401591582268 7.88635744869911e-05 0.00216450216450216 0.000498226246772463 0.00565386624040257 1 1 1 1.45624820619916 Sc:Vv 0.248074306309571 0.0932397243822187 down 1338 M163T359 163.114957838256 163.113236640891 163.116576687346 358.712 346.452 361.424 31 25 28717 44786.3288888889 55839.2029411764 60713.8583333334 72307.4652631577 79648.1975999999 54140.948888889 28847.0315 28831.266 34181.54315 32777.292625 35147.5595000001 40693.9319999999 37911.9978947369 54532.6494736842 25811.063484375 8751.57538461541 92913.7835294119 36235.1505000001 29110.4920000001 62525.1410526315 26687.4917647059 21067.5503448276 11046.88625 5262.43742675781 10851.9423529412 16813.9 [101][M+1]+ 12 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M163T373 6.22064357697672 0.000333778200572038 0.00216450216450216 0.0014322008409217 0.00565386624040257 1 1 1 1.24931519518148 Sc:Vv 0.210934933858698 0.182738608289198 up 1328 M163T373 163.059419304692 163.058949512027 163.059713842823 373.184 371.037 379.484 14 14 30099 19920.0967407227 17813.1959875488 22240.9350153605 15623.6003252665 17179.783115387 14900.4448171762 109477.473382979 66757.8916666665 112585.731976744 74974.0818181818 91682.5272127659 68938.7999999999 75120.6909090909 73123.6285714285 16147.1855938251 14399.9955331308 15421.8119262695 16484.3240102132 13084.0831463154 17087.9519494098 90391.6958571432 50191.662857143 129565.401512195 203298.07483871 136227.023035714 152189.886434782 [M+Na]+ 140.063 3 6 57 TRUE FALSE 2 score{0.8827}adduct{(M+CH3COO+2H)+}name{Acetoacetic acid}labid{L0406};score{0.8579}adduct{(M+H-H2O)+}name{D-Mannose}labid{S0138} 0 1 2 Acetoacetic acid;D-Mannose HMDB00060;HMDB00169 Organic acids and derivatives;Organooxygen compounds C00164;C00159 541-50-4;3458-28-4 96;18950 0 - - 2 5-Phenyl-1,3-pentadiyne;Norcapillene C17717;C17796
M164T260 0.208638523878922 7.33313810695422e-05 0.00216450216450216 0.000472673819755816 0.00565386624040257 1 1 1 1.2739127416163 Sc:Vv 0.350271867857976 0.164744820080942 down 1350 M164T260 164.062708470484 164.061929298156 164.063579539072 259.77 245.496 262.597 31 26 13249 104215.998461538 112577.887724138 161270.774 203185.695154639 154692.940642857 94857.336 137257.717185185 116195.976533333 138059.650627451 84733.1999999999 59953.1347368423 72649.1880000001 103253.577947368 172152.846157895 67512.5878000001 92674.2256 176576.495517241 181337.485529412 98972.7015588236 80502.832222222 59250.6488888891 130354.72227835 45780.1312499999 99217.9210987655 54200.54925 48959.295 [102][M+1]+ 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (S)-4-amino-4,5-dihydro-2-thiophenecarboxylate CPD-12132 0 - -
M164T29 0.250843432087339 0.000352961521470246 0.00216450216450216 0.00149595119247501 0.00565386624040257 1 1 1 1.17808043480298 Sc:Vv 0.0603048085609086 0.0601082244106635 down 1365 M164T29 164.142945009705 164.141881245275 164.143410112087 29.361 28.084 31.569 26 26 500795 761762.864488889 755503.983333333 947400.689736842 396549.210666667 440325.825272727 882474.057222222 419712.719189189 496339.50192 432380.81088 422806.074923077 476347.942333333 446243.602222222 437183.55344 423839.311944444 644322.8232 818468.649655172 442555.229285714 627308.94 422715.574388889 440166.713230769 439151.4625 345529.169 88927.8795454546 201858.548307692 161713.129918919 166901.151612903 [106][M]+ [M+K]+ 125.182 1 14 897 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Mephentermine C07889
M164T359 0.145774619632303 1.94625496712554e-06 0.00216450216450216 4.3419581875702e-05 0.00565386624040257 1 1 1 1.40725898381735 Sc:Vv 0.379237646006557 0.230387647545365 down 1362 M164T359 164.116300744645 164.113876054529 164.118764167849 358.945 346.092 361.424 24 24 3522 6227.69513333332 6859.82399999999 8897.23058823531 8347.22346153847 6860.62299999994 6151.54133333334 3788.62000000001 3874.58744158064 3195.02481818181 1535.93999999999 3897.14399999999 3654.96323333333 4542.80399999999 6619.80357142856 2684.42481818181 967.056923076924 11835.335 4795.13111111109 3379.67100000002 7174.69842857141 2641.515 3386.1709090909 2197.62666666667 1620.63917541504 2642.21571428571 1660.22999999998 [101][M+2]+ 12 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 (S)-2-amino-6-oxohexanoate;(2S,3R)-2-amino-3-methyl-4-ketopentanoate ALLYSINE;CPD-14638 0 - -
M164T360 0.0284398030324213 5.85917663727009e-07 0.00216450216450216 1.96257378132149e-05 0.00565386624040257 1 1 1 1.78960696308675 Sc:Vv 0.203384444118323 0.0110383762991545 down 1347 M164T360 164.028598636398 164.027858934476 164.029383470914 359.768 356.191 364.867 20 20 46372 19265.8972222222 33948.0566666666 70447.3000000001 23700.5123333333 16074.3487142857 21593.3268 28465.8925 22487.2672 17204.1526666667 18984.1266666667 17791.7777777778 15305.4714285715 17498.5277777778 16006.0833333333 64521.0000000001 326539.250869565 18020.1055555555 47839.8862500002 64074.78075 14562.1213636364 1600.84168198529 451.80896577381 2154.41072162829 800.294921875 1066.15410734478 1392.87231445312 [M+2Na-H]+ 119.059 51 4 10 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 8 L-Threonine;L-Homoserine;D-Threonine;2-Methylserine;4-Amino-3-hydroxybutanoate;L-Allothreonine;(-)-erythro-(2R,3R)-Dihydroxybutylamide;D-Allothreonine C00188;C00263;C00820;C02115;C03678;C05519;C11108;C12317
M165T202 7.76713197820747 1.97928847456345e-06 0.00216450216450216 4.38239069594021e-05 0.00565386624040257 1 1 1 1.40497546207605 Sc:Vv 0.131725333945318 1.45181143952634e-08 up 1376 M165T202 165.090256651869 165.086121414025 165.090964454704 202.2455 195.424 212.65 28 26 37314 20412.9228947369 17750.2796774193 23487.5086451613 16003.4632258065 16103.0624761904 43254.7774468085 86044.9333333334 101821.277962963 101974.559384615 123130.986227273 125272.561258065 101028.897272727 116029.556965517 107366.131724138 29498.9397560976 30569.1964285714 22840.3607666667 10948.9648387097 10722.4977777778 23572.57718 221008.6 221039.427096774 158591.032571428 204593.085714286 296738.573368421 361128.041391304 99 15 393 TRUE FALSE 1 score{0.9998}adduct{(M+H)+}name{Benzeneacetic acid, .alpha.-ethyl-}labid{n00501} 0 1 1 Benzeneacetic acid, .alpha.-ethyl- - - - - - 7 isoeugenol;eugenol;(2E,4E,6E)-2,6-dimethylocta-2,4,6-trienedial;pseudoisoeugenol;phenylethyl acetate;4-hydroxyphenylbutan-2-one;γ-coniceine ISOEUGENOL;CPD-6481;CPD-12762;CPD-9947;CPD-14529;CPD-8647;CPD-9424 9 p-Cumate;Evodone;beta-Thujaplicin;gamma-Thujaplicin;Eugenol;Isoeugenol;Phenethyl;Dihydrosafrole;(2E,4E,6E)-2,6-Dimethylocta-2,4,6-trienedial C06578;C09858;C09904;C09905;C10453;C10469;C12303;C19229;C19729
M165T29 0.235279709029041 0.000262241974599618 0.00216450216450216 0.00119876742609146 0.00565386624040257 1 1 1 1.2183388962369 Sc:Vv 0.0731131299582931 0.058432506985495 down 1382 M165T29 165.14608619564 165.144851497821 165.147186732953 29.361 28.084 31.569 26 26 61497 98236.481625 92358 126364.622142857 51271.515 58957.4876923077 104729.831769231 59325.2919230769 66098.88776 54755.0155 61847.72 57742.5157142857 51705.3486363636 60524.9615714286 61244.9768095238 84850.9592857143 99506.1416666666 56630.7814285714 75809.81 52621.3305882353 63229.8704117647 52746.028 44464.46835 11339.38525 27145.3636363636 23430.2914285714 19236.3937037037 [106][M+1]+ 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M165T408 0.204606952801267 1.1746788461048e-05 0.00216450216450216 0.000138155356896311 0.00565386624040257 1 1 1 1.33226927995113 Sc:Vv 0.451202660636503 3.70315973172164e-08 down 1372 M165T408 165.050196002784 165.049463787949 165.051109587022 407.522 392.176 410.568 15 14 2517 10865.92 7170.50061035156 6705.55943539268 10680.567375 11756.057 8037.44462585449 5227.25305263158 3286.4877720883 5975.62626246402 6551.81271201686 5350.11777777779 3921.91999999999 11998.5628571428 8919.87699999999 14636.2394117647 4805.68907142859 5073.109375 7924.45905000002 9111.15693750001 8306.94539999999 6598.0136754653 4895.55401802063 7993.35424266142 11788.6972394671 6712.11634615385 8933.16146850586 [M+NH4]+ 147.019 16 19 651 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M166T142 0.198090147657923 0.00759756630329916 0.00216450216450216 0.0165999975892749 0.00565386624040257 1 1 1 1.03018052304632 Sc:Vv 0.647963830107819 0.102493832108668 down 1394 M166T142 166.050514722746 166.048010840962 166.061578195945 142.204 131.992 160.947 15 15 2506 7627.78615315755 16552.238381522 3553.67142857143 8228.57793707597 5438.13695068359 7750.91329345703 4563.54675 3432.6015 2501.1595625 1015.47360000001 1555.16666666666 7196.35217754657 8870.60956280048 7025.98499999999 7607.93632507324 1916.98649999999 2650.53875 2875.14216 7747.00685 6636.61840929304 5104.638 3394.4414 9228.507771492 9059.8364015467 3244.20491666667 6232.62117647057 [M+K]+ 127.087 140 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M166T202 5.92380155279685 0.00533731827609054 0.00216450216450216 0.0123842216246293 0.00565386624040257 1 1 1 1.46032736284804 Sc:Vv 0.223871220426448 0.208123140249438 up 1400 M166T202 166.09380087868 166.086421431702 166.094522629681 202.3945 192.013 213.231 18 16 5126 1477.3345 5596.80694986979 8473.64634967672 8739.92324829102 534.417000000001 5241.0915 11604.0482068966 11753.3872727273 14756.6459259259 17826.6079978943 15344.5893333333 14677.68016 8421.9 11991.5037272727 9932.71813201904 7908.27674194336 6364.98106619028 6997.02708435059 7208.55255432129 7462.00731743707 32348.7913571429 33583.0486486486 28020.2791304348 25478.578125 39855.9294999999 44784.8288918919 99 14 1454 TRUE TRUE 0 0 1 0 - - - - - - 6 L-glutamate;strombine;L-4-hydroxyglutamate semialdehyde;O-acetyl-L-serine;2-methylaspartate;D-glutamate GLT;CPD-312;L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE;ACETYLSERINE;CPD0-1614;D-GLT 0 - -
M166T272 0.162795250857915 7.53948855237845e-06 0.00216450216450216 0.000104407263734174 0.00565386624040257 1 1 1 1.34041412003859 Sc:Vv 0.122672598374452 0.0344031878619551 down 1398 M166T272 166.085820552195 166.085098150845 166.086239491476 271.8835 270.675 274.286 26 26 490126 1002159.272 765604.5 862192.143238093 1671619.74559999 1267793.68233334 1867322.2638 904581.053999998 866642.82085714 815402.788571428 1017111.40435 937237.630952381 716509.252714285 727183.253238095 908610.403952381 785278.548600002 736114.097950002 520356.191952382 1162115.43585 1224243.1734 993298.088650001 222419.118947369 217969.47468421 413313.033157894 219924.802285714 204480.862666667 263197.14 [110][M]+ [M+NH4]+ 148.053 61 24 970 TRUE FALSE 2 score{0.921}adduct{(M+H)+}name{L-Phenylalanine}labid{S0061};score{0.8556}adduct{(M+H)+}name{DL-Phenylalanine}labid{n00511} 2 score{0.9203}adduct{(M+H)+}name{L-Phenylalanine}labid{S0061};score{0.8549}adduct{(M+H)+}name{DL-Phenylalanine}labid{n00511} 1 2 L-Phenylalanine;DL-Phenylalanine HMDB00159;- Phenylpropanoids and polyketides;Organic acids and derivatives C00079;- 63-91-2;- 6140;- 5 1,5-diazabicyclononane;4-coumaraldehyde;1-phenylpropane-1,2-dione;trans-cinnamate;dihydrocoumarin CPD-6122;COUMARALDEHYDE;CPD-9949;CPD-674;DIHYDROCOUMARIN 17 L-Phenylalanine;Phenylalanine;D-Phenylalanine;Benzocaine;Tricaine;Metolcarb;4-Hydroxy-1-(3-pyridinyl)-1-butanone;5-(3-Pyridyl)-2-hydroxytetrahydrofuran;L-beta-Phenylalanine;D-beta-Phenylalanine;trans-Cinnamate;Dihydrocoumarin;4-Hydroxycinnamyl;3-Hydroxy-1-indanone;3-Isochromanone;Cinnamic;Pyruvophenone C00079;C02057;C02265;C07527;C18090;C18747;C19565;C19578;C20487;C20488;C00423;C02274;C05608;C07720;C07728;C10438;C17268
M166T278 0.124721764083716 0.0010645602779858 0.00216450216450216 0.0034728177547944 0.00565386624040257 1 1 1 1.52821826909259 Sc:Vv 0.491059974216785 0.0435138966798902 down 1387 M166T278 166.003384789397 166.002573816812 166.01604195652 278.365 275.444 280.841 15 14 5810 33455.300625 11089.252166748 10412.9321538462 14904.0711111111 24040.1585714285 12169.1719285714 6439.66260000001 3629.03199999999 3309.85230900691 6352.85574849447 6597.02889760335 9057.97878011068 10612.094 13824.9903564453 12453.35 5082.15333333333 4389.70600000001 15832.5256545455 16346.5589333333 10011.729 4350.6005859375 5446.25621171431 871.5923828125 8318.88061523438 951.289515904018 6267.18426295689 [M+H]+ 164.994 [M+H]+ 164.994 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M166T303 0.263501325338998 0.000857619951737469 0.00216450216450216 0.00294998179420053 0.00565386624040257 1 1 1 1.10079334200741 Sc:Vv 0.475974560935563 0.0688022473341646 down 1390 M166T303 166.033478251275 166.032587865096 166.045615936328 303.17 295.394 320.935 37 26 11619 33445.6947 40166.3891363636 21744.4652000001 68996.2000000001 37528.5901363635 43067.50224 49797.7238571429 36649.868117647 24776.9216666667 20044.0761764706 12209.5157142857 33342.5801999999 30509.5451 9361.95573333335 24659.53875 19762.168125 24255.81 39219.1342105263 33836.6049999999 24630.24 17532.9132 12810.1433636363 9833.51500000002 23120.8358490566 12629.104375 14130.69025 [109][M]2+ 17 1 45 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M166T354 0.31684957360632 0.011983284800563 0.0649350649350649 0.0241659484391457 0.0986486055616434 0.833333333333333 0.5 1 1.35836628570923 Sc:Vv 0.317436669173097 4.37792438390292e-08 down 1385 M166T354 165.965856635321 165.965089171991 165.966994931963 354.2255 348.181 361.714 26 26 122507 380566.63575 124208.860909091 145677.459047619 572472.661904762 492206.918666668 209593.103076923 20859.0311999999 39998.898111111 47138.7594736841 32215.5975555556 44937.6 61161.788235294 29568.5294117647 44207.9820000001 225753.495652174 724576.743478261 128447.7275 26512.6273043478 110100.019909091 138524.197272727 12547.248 9566.42083333333 2603.17450000001 277282.15952381 4306.82481818183 11237.156 [108][M]+ [M+2K-H]+ 89.0413 [M+K]+ 126.996 49 8 34 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M166T459 106.161876784154 5.03003891130066e-09 0.00216450216450216 1.34172806319606e-06 0.00565386624040257 1 1 1 2.17672410668798 Sc:Vv 0.489958008297672 1.66692704064193e-07 up 1388 M166T459 166.016719169135 166.016192415598 166.017197622311 459.039 448.366 466.316 13 13 16566 1066.98386452415 1209.05733235677 1216.04891274192 803.590988885789 901.95068359375 373.470080566406 1028.63504761905 49817.8100800001 37965.8063749999 29127.7946666667 46281.2314285715 36760.8896875001 22706.9512857142 25426.5450000001 778.559222134677 3331.11145019531 2472.26925104315 788.879450017756 922.732208251953 531.085116179093 48862.5500000001 64168.5615999998 38941.925263158 67053.8498333334 28131.2200000001 33888.3074705881 [M+CH3CN+Na]+ 102.001 [M+CH3CN+H]+ 123.983 80 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sulfoacetaldehyde SULFOACETALDEHYDE 1 Sulfoacetaldehyde C00593
M167T112 5.15283453555892 0.0107960916848496 0.00216450216450216 0.0221788659686837 0.00565386624040257 1 1 1 1.17332497946282 Sc:Vv 0.133666728222418 0.133531742907237 up 1424 M167T112 167.069538590355 167.068966448 167.080532794672 111.716 98.766 118.63 17 15 15033 43906.4112269084 1448.4022 41343.2035400391 22332.4758728027 24335.2905105963 31245.8389304025 86566.3559459459 106640.52804878 96167.6419067383 97219.0087647059 107475.398466667 69026.3795652174 101108.062657895 97294.5292053223 35214.9397763339 1952.349 48337.9102961222 32736.1504821777 10114.1956374224 40876.5185714286 169792.657116279 154726.251090909 331351.359339623 121017.457085714 127071.36596875 172883.620371429 130 17 115 TRUE FALSE 1 score{0.8428}adduct{(M+H)+}name{Atrolactic acid}labid{S0119} 0 1 1 Atrolactic acid - - - - - 4 3-hydroxy-3-phenylpropanoate;melilotate;veratraldehyde;tropate CPD-12218;MELILOTATE;VERATRALDEHYDE;TROPATE 12 3-(2-Hydroxyphenyl)propanoate;Tropate;Phloretate;Veratraldehyde;3-Ethoxybenzoate;4-Hydroxyhydratropate;3-Methoxy-4-hydroxyphenylacetaldehyde;Phenyllactate;Paeonol;Apocynin;3-(3-Hydroxyphenyl)propanoic;Caffeyl C01198;C01456;C01744;C02201;C02363;C03080;C05581;C05607;C10712;C11380;C11457;C12206
M167T138 0.177437267436736 0.00101152945880421 0.00216450216450216 0.00333966634292646 0.00565386624040257 1 1 1 1.42156024452323 Sc:Vv 0.587268673646627 4.11133564365457e-08 down 1426 M167T138 167.091980638375 167.091390647256 167.092560619284 138.0315 130.172 154.58 22 22 15306 74210.0778787878 50016.8621818182 61118.8972592592 72361.9717241379 91155.9674418605 93642.2144800001 135705.27168 40456.448 44160.59604 48546.9097826087 44761.7372916667 41693.486 118765.897273851 43000.9716086957 36612.2617777778 32489.6971764706 35245.40868 53085.0938095238 25269.2034 47529.1730571428 117238.577864511 99451.3719998873 13632.34915625 20198.0769069767 12202.2720784314 22045.9818928572 [111][M]+ [M+H-H20]+ 184.1 13 9 129 TRUE FALSE 0 0 1 0 - - - - - - 1 formylaminopyrimidine CPD-13577 1 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine C19872
M167T261 4.08486801704169 0.00664561119845676 0.00216450216450216 0.0148597281970818 0.00565386624040257 1 1 1 1.18886406422827 Sc:Vv 0.172252242044581 0.0294001745171961 up 1421 M167T261 167.069366899347 167.065620708645 167.070572755535 261.384 248.332 264.124 18 18 16544 12954.7523353577 10548.6939119038 15262.6519293534 11952.7517579731 1278.19514285715 8978.61341688368 23178.6969411765 29157.1789473684 35263.4095714287 31524.4952 31419.2496315789 21528.7275000001 26071.156090909 25178.9574285715 8144.43627206903 17332.5606774193 12954.8041263156 6992.2038269043 7660.26442105263 8152.6662 40147.2941818182 37053.5766666668 79695.6945454547 66586.0177142857 61991.8320476191 48967.8137142857 [M+K]+ 128.101 [M+Na]+ 144.083 42 13 113 TRUE TRUE 1 score{0.8365}adduct{(M+H)+}name{Atrolactic acid}labid{S0119} 0 1 1 Atrolactic acid - - - - - 0 - - 0 - -
M167T272 0.179559637661484 8.48845093646668e-06 0.00216450216450216 0.00011251264674187 0.00565386624040257 1 1 1 1.29732155380726 Sc:Vv 0.129256261785449 0.042898681644417 down 1425 M167T272 167.08893334998 167.088230870276 167.089823945088 271.9655 270.675 274.286 26 26 57841 107158.785809524 86045.020090909 101621.973818182 188124.899199999 142429.4349 201951.6417 98716.7297999998 92084.5561428572 87781.1885714285 110566.6893 101044.964285714 79728.2314375001 80139.0884499999 106708.716666667 91358.5017000002 83341.7508000002 53901.1824999999 124099.86225 144587.370052632 108922.9001 27659.75 28551.87 46781.6187499998 26716.5384210527 28298.0199444446 34006.9744000001 [110][M+1]+ 61 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Guanidinobutanamide C03078
M167T277 0.171707965765818 0.00122694586780164 0.00216450216450216 0.00388505320973442 0.00565386624040257 1 1 1 1.3624621695719 Sc:Vv 0.409225606656313 0.240263624107118 down 1413 M167T277 167.017986427454 167.016692847111 167.018556922653 276.769 262.711 279.254 17 16 3417 19605.652173913 8302.46624999996 10405.5573125 17813.9857177734 11457.9538571428 9354.19 8581.19625000002 7329.2429107666 3390.0794736842 7052.00610000002 9164.48478851318 10078.275 12446.18 15347.4953076923 14547 10076.9844444444 7704.00252278646 10398.1511666667 15217.9374285714 16177.0429094103 882.132000000002 6295.10115131579 4302.02474420721 8141.0507590554 3324.3759654652 6278.02499999999 [M+Na]+ 144.034 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ethchlorvynol C07833
M167T302 0.193758394651894 0.00477902738991219 0.00865800865800866 0.0113486214952934 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.27661624492841 Sc:Vv 0.733085683860659 6.26424738009926e-08 down 1405 M167T302 166.534449441533 166.531441093808 166.535326832028 302.206 301.2 304.404 15 15 2392 2366.981 5076.1426923077 2197.131 2156.81009090909 5004.63066666663 6813.85100000001 8375.24571428567 4674.63333333331 3215.62999999999 1874.57360839844 1113.77752685547 3297.38463338216 3522.556 347.23493109809 2424.555 2633.90533333331 2909.75280761719 3745.32924999998 6200.1628888889 5084.77300000002 1091.19226074219 284.752471923828 0 679.441630045573 0 966.050404866536 [109][M+1]2+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M167T327 0.235736778409305 1.50766402533398e-06 0.00216450216450216 3.73112294493505e-05 0.00565386624040257 1 1 1 1.26400953005018 Sc:Vv 0.140838960044414 8.62312635208791e-09 down 1406 M167T327 166.949897861566 166.949337041472 166.95072228413 326.613 322.422 332.273 26 26 11661 49442.0886666665 34245.2064705884 54369.7824705881 36200.3607333332 33888.2074999999 24497.7600000001 27641.3350666665 19985.6042941176 20461.3618749999 22766.0999999999 20882.3999999999 17113.0373333333 19196.3681250001 23117.25 21569.92 21092.8784 18089.519 20558.1357142857 21480.4935714286 28143.2053333332 20003.998 16331.7217777778 12198.9193478261 12730.2096 14542.86 10809.8650625 47 2 10 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M167T36 0.186716367806647 0.00311634970891249 0.00432900432900433 0.00806669386342671 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.02717187073956 Sc:Vv 0.224027131021713 8.30324938467435e-09 down 1412 M167T36 167.018445825748 167.017264383961 167.020085477558 35.754 34.112 36.982 16 16 6793 3627 969.156239032745 7616.96774999999 2041.57272727273 1756.81636363636 1011.47135848999 4110.95666666667 3803.877 3690.258 4077.667 3459.56044197083 2179.26666666667 2922.4785949707 2222.35 4817.84916666666 19526 3097.935 1507.118 6137.01813043478 2825.68727272727 1270.48952636719 592.257416534424 1450.13133794611 694.936538696289 216.964033338759 568.077799479167 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M167T39 3.78810648403533 0.00142103791806518 0.00216450216450216 0.00435000020641154 0.00565386624040257 1 1 1 1.04145050575383 Sc:Vv 0.224659038961685 3.39070138629691e-09 up 1418 M167T39 167.069456448006 167.069122086061 167.070315325246 38.919 32.396 45.34 26 25 11718 35506.21914 28422.6271333333 26841.6403448276 26248.2413478261 16645.8466666667 23663.115 43663.6594285714 47576.3314857143 45200.3054210526 44272.3006060606 47015.8650882353 33771.4222222222 30843.194117647 61783.2951147541 14739.0057 6472.05039130435 28206.4479444444 23114.5243 13203.5417647059 19417.1388888889 136896.318557143 124484.665350877 193326.476021277 117418.452 62598.3878727575 78935.0624615385 8 11 138 TRUE TRUE 0 0 1 0 - - - - - - 4 3-hydroxy-3-phenylpropanoate;melilotate;veratraldehyde;tropate CPD-12218;MELILOTATE;VERATRALDEHYDE;TROPATE 12 3-(2-Hydroxyphenyl)propanoate;Tropate;Phloretate;Veratraldehyde;3-Ethoxybenzoate;4-Hydroxyhydratropate;3-Methoxy-4-hydroxyphenylacetaldehyde;Phenyllactate;Paeonol;Apocynin;3-(3-Hydroxyphenyl)propanoic;Caffeyl C01198;C01456;C01744;C02201;C02363;C03080;C05581;C05607;C10712;C11380;C11457;C12206
M167T479 3.41486283530548 0.000180228045889356 0.00216450216450216 0.00090630501947013 0.00565386624040257 1 1 1 1.02107304212261 Sc:Vv 0.331474812240656 0.238710092978246 up 1415 M167T479 167.035573623714 167.032632953051 167.036833284628 478.519 474.662 486.79 20 19 3417 8272.99657142855 3860.54830434783 6417.50706113618 11254.1860435749 8921.99666666667 13847.14205 17208.471 22857.6538536585 19008.7275 39187.5299534883 24035.00875 24652.2624090909 22607.1986086957 13712.9997931034 11830.0384029265 5068.70759963989 5774.00084884078 3118.63846153847 6900.09370625814 9894.96098801185 31579.0661621622 37164.0705882353 19062.9666666667 26469.2845405405 15862.9457142857 25878.5848378378 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 L-2-amino-4-oxo-5-chloropentanoate;L-α-(methylenecyclopropyl)-glycine CPD0-1224;CPD-9757 0 - -
M168T262 0.247410161744064 6.9600463835849e-05 0.00216450216450216 0.000457402265689254 0.00565386624040257 1 1 1 1.23150567333262 Sc:Vv 0.194154303873609 0.0387277445489308 down 1439 M168T262 168.064898867483 168.064145560386 168.065676381749 261.805 246.625 270.881 31 26 15032 102018.519619047 189229.599652174 184225.86 153826.913333333 204909.95412766 136404.349655172 119774.671714286 112980.859259259 115759.2856 126390.81375 91744.5861538462 120163.356888889 153106.247636364 76501.7955238095 98529.4520869568 163495.947673469 132600.22125 114330.4884 93821.5914285716 114025.613 93862.1526666666 144930.510951923 60717.888 63814.9946428572 33654.2538461537 52359.83 [M+H-2H2O]+ 203.083 42 8 91 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 X-Trp C01365
M168T321 0.202172812663298 0.00786584101457926 0.00865800865800866 0.0170656380897598 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.25885043797411 Sc:Vv 0.505426044314104 0.0998446163797978 down 1431 M168T321 167.543431646969 167.542630995503 167.544393753894 321.238 319.414 324.24 13 13 4443 2895.62 2604.73457336426 686.634521484375 2338.9100909091 3851.690375 7502.26225 6074.64 5116.22666666668 3145.72720000002 1730.21404266357 2003.58686828613 3690.71999999998 4201.80331420898 956.662086486816 5203.84655555555 8150.64141666667 4777.64861538464 6799.34890909091 16245.2011086956 4298.16205851237 763.244125366211 199.453125 150.529493543837 235.204391479492 0 0 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M168T34 0.356923298644886 0.00010962193661386 0.00216450216450216 0.000629743667711961 0.00565386624040257 1 1 1 1.01798648105883 Sc:Vv 0.079971869631206 0.0153535229261933 down 1452 M168T34 168.137527298416 168.136543454443 168.138267533928 34.072 32.874 38.384 26 26 14190 44082.5538461538 37770.7407 41273.3725833333 34461.8255625 38659.224 32987.968 36979.2846428571 34551.7603703704 34254.8704285714 34145.1822222222 32221.8821052631 29516.8623478261 27927.2273333333 32238.1262631579 26296.89135 36798.7318695652 34691.2419047619 34467.9566086956 34671.1671428571 38488.0349583333 11467.678 19241.7411764706 20875.2423076923 15994.7330526316 20156.5776 14820.42975 [M+CH3CN+H]+ 126.106 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M168T354 0.186858875309472 0.00465333232226752 0.0151515151515152 0.0111107286988016 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.60212475116579 Sc:Vv 0.286652026302804 0.210469850213839 down 1432 M168T354 167.964082683786 167.962403576741 167.965127564555 354.308 348.181 361.714 23 23 20447 60573.9960000002 22523.58875 25683.6447368421 91804.2510000001 76360.2033333335 35201.7888888888 4326.09717647058 7785.42788235294 7508.19293333332 5615.29061538461 10117.261 9489.46923076922 6355.9569230769 5556.29357142857 39094.1428571429 120945.096 20835.315 5110.37390136719 17738.82 23078.88 2298.81142857142 1444.49199999999 450.389373779297 48091.5652380952 1555.48196411133 1528.44999999999 [108][M+2]+ 49 2 20 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M168T479_2 4.17199578113384 0.00027860944214367 0.00216450216450216 0.00124785189001262 0.00565386624040257 1 1 1 1.20666017358989 Sc:Vv 0.344373362792652 0.0929301721311522 up 1438 M168T479_2 168.049842626857 168.049400216466 168.050312626037 479.283 472.306 485.453 23 22 3638 16300.970971831 6191.01 8553.3232142857 11984.052 16470.832245614 20272.1792388091 18226.4426666667 17501.18295 24921.79921875 35027.4686829268 33482.5158139535 28834.6706666667 18638.925 13184.8691818182 10363.43568 9961.23738970075 14184.3812779018 11869.4427941176 10505.831930542 12026.4985714286 19373.6472 58572.39125 34118.1994255319 38558.4504561403 25948.4213076923 17987.3759999999 [M+CH3CN+H]+ 126.017 [M+H]+ 167.048 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M168T71 0.225357186690617 0.000325188452853856 0.00216450216450216 0.00140560317654514 0.00565386624040257 1 1 1 1.10645523075848 Sc:Vv 0.0715475858440089 0.0220191725409179 down 1445 M168T71 168.064893410195 168.06436029926 168.065679033196 71.189 61.242 80.511 18 16 14160 123918.023783784 60129.96416 148457.776736842 40751.1030769231 59536.5614863804 51411.5873225285 65300.4971162791 56058.7244026878 54616.8986720131 53273.5 50633.9251981735 50803.6458596316 53263.6796928406 50443.176492903 127509.798040404 54373.54 56220.5565517242 78981.0979310345 88625.4427659575 232521.365134021 13541.253625 33613.9953257243 23742.4316969697 25956.5878378378 36552.8926 13594.8828888889 [M+H]+ 167.052 48 6 178 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M169T260 0.160174750202008 0.00047485751225928 0.00216450216450216 0.00187141641438744 0.00565386624040257 1 1 1 1.41171257758929 Sc:Vv 0.247067958280901 1.12455913914195e-08 down 1468 M169T260 169.096413278345 169.089668673053 169.096992576478 260.415 255.115 263.032 21 21 9364 28181.2578125 60374.0618181819 55213.4824137931 61938.9375 74256.7034482759 45369.8694473685 45590.6501818182 27384.0836153846 27967.0938461538 35182.2760714286 29620.5080769231 20960.1330357143 34630.7075604396 22009.1460689655 23126.5531851852 15419.5060384615 19048.54945 45134.7203265307 37765.9740000001 50996.3842285714 20343.758348465 18900.9572425611 20012.1217422485 3514.86642857144 22248.22773419 17021.3297083238 [M+H]+ 168.093 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M169T327 0.256145513893702 0.000439412428948463 0.00216450216450216 0.00175959534303375 0.00565386624040257 1 1 1 1.20673066000092 Sc:Vv 0.205439280534442 0.129203169165882 down 1454 M169T327 168.947896511477 168.946219668611 168.948815931537 326.732 322.655 341.195 25 22 2920 9543.84379999997 6077.76749999999 10009.214 6463.18770370372 5269.32705882351 4315.02307692306 4821.56099999998 3158.02291666666 4706.47439999999 4871.95789473683 4136.46026000977 2969.56923076923 3345.82605882353 4829.22340745192 4297.72455000001 3099.68061538461 3615.19600000001 3716.11499999998 3286.40700000001 4178.42099999999 3661.59066666667 3568.87703450521 890.833999999997 3135.45268249512 1851.15 2169.10633333334 [M+K]+ 129.984 [M+K]+ 129.984 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M169T382 0.200473079211557 0.0143559866567339 0.00865800865800866 0.0281244421425416 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.32571752700615 Sc:Vv 0.0487212744102715 0.0431265084641324 down 1466 M169T382 169.057688258747 169.05690938629 169.068746128636 381.779 363.467 400.948 34 26 101210 90407.303333333 101025.516947368 66934.9950000001 240771.3768 193538.862709678 162324.52173913 176092.430227273 164861.5045 172215.848761905 149619.481052632 158176.805388889 163222.944 154200.140809524 150836.880842105 339106.058200001 686528.108 315658.997727272 170685.428571429 320339.820370371 174527.058095238 79510.4970000002 115403.63 3878.70135714284 5158.33956 1504.16000000001 24160.785625 [112][M]+ [M+K]+ 130.098 23 22 14 TRUE FALSE 1 score{0.993}adduct{(M+Na)+}name{L-Glutamine}labid{S0055} 0 1 1 L-Glutamine HMDB00641 Organic acids and derivatives C00064 56-85-9 5961 1 (R)-3-ureido-isobutanoate 3-UREIDO-ISOBUTYRATE 6 L-Glutamine;Glutamine;D-Glutamine;3-Ureidoisobutyrate;Isoglutamine;(R)-3-Ureidoisobutyrate C00064;C00303;C00819;C05100;C16673;C21029
M169T433 34.2876511032689 1.9927355101076e-06 0.00216450216450216 4.39045359949871e-05 0.00565386624040257 1 1 1 2.0035187292769 Sc:Vv 0.462114358895669 1.78845500007828e-08 up 1457 M169T433 169.012212637013 169.011640028638 169.02374924777 433.295 419.955 443.121 16 13 2734 1235.6634424383 2013.67752631579 530.536727241848 1479.5793207342 1161.35656207541 1744.42971075149 2340.586 5790.74837499999 8529.71760869568 7386.6287368421 9547.25523809524 9478.74195833334 2384.38860357375 10009.365 1442.78733132102 1589.93757411412 4582.65745162964 1653.28815113414 910.002197265625 2504.16151566939 24338.8985 19059.8483636363 13492.24975 11875.047724138 9631.26117647057 14939.848 [M+H-H20]+ 186.018 148 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 3-maleylpyruvate;3-carboxy-cis,cis-muconate;3-phospho-L-serine CPD-1070;CPD-245;3-P-SERINE 9 3-Carboxy-cis,cis-muconate;2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate;Maleylpyruvate;3-Fumarylpyruvate;2-Carboxy-cis,cis-muconate;3-Carboxy-2-hydroxymuconate;4-Carboxy-2-hydroxymuconate;3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate;2-Hydroxy-2-hydropyrone-4,6-dicarboxylate C01163;C01278;C02167;C02514;C03666;C04480;C04484;C04553;C05375
M169T459 53.6520802850829 5.65071880992718e-10 0.00216450216450216 3.36359181620272e-07 0.00565386624040257 1 1 1 2.04735112464305 Sc:Vv 0.4442115876103 5.91445810846788e-08 up 1456 M169T459 168.980049628519 168.979716769161 168.980900872235 459.405 447.756 468.79 13 13 14909 2189.12362670898 1412.35748291016 2885.33518473307 1698.37368907099 2298.58119135318 2629.13167027065 7659.31956521741 55294.6575348838 51657.8198275863 45651.5561290324 53890.8292682927 40239.2745833332 22375.2767924528 29037.4971428572 2927.52229110054 1984.25341519442 3182.47516797936 3426.46867304263 2471.14137961648 1457.69549194336 66045.435 77845.9066666666 58353.7852631581 88844.500909091 44853.334 47657.0940588234 80 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 3-sulfopyruvate;5-fluorouracil CPD-380;CPD0-1327 2 3-Sulfopyruvate;5-FU C05528;C07649
M169T481 5.52105449972915 0.00192851926284313 0.00216450216450216 0.00553689889456574 0.00565386624040257 1 1 1 1.35859054566641 Sc:Vv 0.487694044685757 2.01735650459122e-08 up 1455 M169T481 168.980345773803 168.979707815233 168.982150132932 481.02 471.24 504.535 15 15 2574 7830.22925000001 10524.4740350877 1127.721 5943.00967999999 3345.27999999999 8022.0144375 49888.3624893617 24905.812913464 22704.2178866479 22076.7572652181 21810.4919921875 22997.66796875 9318.47842105261 13764.7589487712 2938.50666666667 4013.32977777778 7789.80288 4395.64363636363 2717.2368 5647.01199999999 27589.1322937012 12316.745 17059.0426025391 22004.1580132378 15413.2476590064 21700.4162394206 [M+2Na-H]+ 124.013 162 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M170T115 0.21637012811925 1.50159802430223e-05 0.00216450216450216 0.000162330189869262 0.00565386624040257 1 1 1 1.2523274135766 Sc:Vv 0.120088898349676 0.0904670808714354 down 1491 M170T115 170.080634973744 170.079821847607 170.081204459466 114.8275 108.369 129.889 26 26 70715 546120.4625 829946.253962264 696507.9103125 1030554.00333333 1062006.01108333 650932.5592 548135.980833333 645866.843085714 640949.489615384 701948.969693877 550399.269 593332.963 600223.1752 460390.622484848 743106.228410256 639544.06231579 497272.508125 695866.88376 753212.279230769 622910.428083334 321972.849595745 239829.655961539 92777.5860869565 184273.215 148726.63775 232611.323353846 [114][M]+ [M+NH4]+ 152.052 [M+H]+ 169.075 71 24 342 TRUE FALSE 1 score{0.9998}adduct{(M+H)+}name{Pyridoxine}labid{S0080} 1 score{0.9998}adduct{(M+H)+}name{Pyridoxine}labid{S0080} 1 1 Pyridoxine HMDB00239 Organoheterocyclic compounds C00314 65-23-6 1054 9 pyridoxine;3-aminomethylindole;methylsalicylate;2-hydroxyphenylacetate;2,4-dihydroxybenzoate;4-hydroxyphenylacetate;(R)-mandelate;3,4-dihydroxyphenylacetaldehyde;vanillin PYRIDOXINE;CPD-8913;CPD-6442;CPD-11495;CPD-8815;4-HYDROXYPHENYLACETATE;CPD-121;34-DIHYDROXYPHENYLACETALDEHYDE;VANILLIN 25 Pyridoxine;L-Noradrenaline;4-Hydroxyphenylacetate;4-Hydroxy-3-methoxy-benzaldehyde;(R)-Mandelate;(S)-Mandelate;Phenoxyacetate;4-Methoxybenzoate;3-Methoxytropolone;6-Methylsalicylate;2',4'-Dihydroxyacetophenone;3,4-Dihydroxyphenylacetaldehyde;3-Hydroxyphenylacetate;2-Hydroxyphenylacetate;3',4'-Dihydroxyacetophenone;2-(Hydroxymethyl)benzoic;Resorcinol;Methyl;4-Hydroxyphenacyl;4-Hydroxyphenyl;3-Methylsalicylate;4-Methylsalicylate;4-Hydroxymethylsalicylaldehyde;Menisdaurilide;4-Hydroxy-3-methylbenzoate C00314;C00547;C00642;C00755;C01983;C01984;C02181;C02519;C02639;C02657;C03663;C04043;C05593;C05852;C10675;C10804;C12064;C12305;C13635;C13636;C14088;C14103;C14108;C17900;C21167
M170T211 3.44648925419276 0.000364635131770894 0.00216450216450216 0.00153491415833527 0.00565386624040257 1 1 1 1.0719461655241 Sc:Vv 0.266968206009522 0.253603399772957 up 1479 M170T211 170.026435526661 170.025773325031 170.028339763994 211.396 204.047 219.865 20 19 3417 1971.2183076923 2615.61220374474 1151.92 2548.5466003418 1377.1425 947.948571428576 3785.339 6957.72224778395 4409.748 5216.70153846153 4879.18499999997 8377.78963955966 5162.24 6097.19947058824 6372.77737172445 8295.31520080566 3500.88 4184.70070578835 1341.594 1779.05 11389.9271428571 9668.76705882351 5208.82470000001 10283.7626666667 12688.5360952381 8168.49999999999 [M+H-H20]+ 187.032 152 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M170T275 0.244921036927491 0.00330655025689069 0.0151515151515152 0.00843827032130755 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.11580829055763 Sc:Vv 0.298985761410611 0.130757144118073 down 1486 M170T275 170.059009318701 170.046489190383 170.059707425877 275.257 272.312 291.577 37 25 16746 18296.0616666667 16247.2444444445 22139.818 72892.875 33185.2248888889 38677.67475 19156.0708 17353.2861428571 20712.328 36090.2400000001 29444.3470588234 20251.8514285714 16715.4807142857 25359.48412 20082.5576470588 22863.4233333333 35045.3434736842 25933.1415 14872.5831304347 40041.274625 3522.56000000001 7181.57066666666 2076.5158235294 24000.6336000001 4785.89753723145 5055.84800000002 15 8 47 TRUE FALSE 1 score{0.9008}adduct{(M+H-H2O)+}name{Indoleacrylic acid}labid{S0026} 1 score{0.8978}adduct{(M+H-H2O)+}name{Indoleacrylic acid}labid{S0026} 1 1 Indoleacrylic acid HMDB00734 Organoheterocyclic compounds C00331 1204-06-4 15030923 1 indole-3-carbinol CPDQT-428 16 Phosphodimethylethanolamine;3-Methyloxindole;2-Indanone;L-Leucine;L-Isoleucine;D-Leucine;L-Norleucine;6-Aminohexanoate;(3R)-beta-Leucine;D-Isoleucine;beta-Alaninebetaine;Isoleucine;Leucine;N,N-Diethylglycine;D-allo-Isoleucine;L-allo-Isoleucine C13482;C02366;C14639;C00123;C00407;C01570;C01933;C02378;C02486;C06418;C08263;C16434;C16439;C16647;C21092;C21096
M170T278 0.0535634907667823 0.00149397725457397 0.00216450216450216 0.00451650567807306 0.00565386624040257 1 1 1 1.95858444360821 Sc:Vv 0.63632962905169 0.157267266489249 down 1481 M170T278 170.033129464147 170.031044245321 170.035484817306 277.7905 262.645 279.957 26 22 12303 84110.2579200001 40382.9714285715 48418.2399999998 44807.6996842106 72648.7129565218 58006.8676363635 69384.2308888889 52610.2377272728 17660.0754874093 21536.4621428572 14789.6670588235 33155.0509565217 37470.335 7879.84106666662 48214.3878333334 36341.4880714286 39678.57615 54747.8865652173 50294.7899999999 65601.5185714284 24233.594 2383.32359999999 704.22492090861 3001.51725000002 178.939389436141 3109.45744878595 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Creatine;3-Guanidinopropanoate C00300;C03065
M170T304 0.113627809347195 0.000509587924600311 0.00216450216450216 0.00197209520392556 0.00565386624040257 1 1 1 1.65033135485645 Sc:Vv 0.647854439306043 0.0975798147687903 down 1475 M170T304 169.53046521009 169.529882405657 169.531007110994 304.2335 301.391 307.465 24 24 25973 92102.2981666666 81512.2687499999 44561.3467058824 59658.7588799999 82346.7848399999 87613.63952 141953.302173913 129608.956833334 55035.198181818 44888.5980000001 30812.8022400001 72457.2093333333 79813.7086956522 6792.72912121213 65494.4240909089 51702.8333333333 54365.3884615383 83080.6783636362 86427.766 70857.8944166667 64235.9594999999 7909.03992307696 3092.92201450893 9003.34395833332 1538.81432828036 2136.84230769231 [M+H-H20]+ 186.538 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M170T317 0.151784695207863 0.00174258041488475 0.00216450216450216 0.0050951300516787 0.00565386624040257 1 1 1 1.5180414328321 Sc:Vv 0.495526797128946 0.105050734234633 down 1480 M170T317 170.0330872728 170.032210844442 170.033935808687 317.004 298.203 320.787 37 25 14852 71794.5100000001 70380.1071304347 52956.650909091 49531.8216470586 169539.133254545 83334.9414285714 88626.1913333333 103618.632 96983.9368541667 35134.9228333333 31590.4325 58768.571764706 82518.2441739129 19966.01425 104163.2514 75536.88275 116215.620857143 92142.981818182 92538.6168421054 54281.2252941178 136962.095348837 15829.8425833333 4732.28607788086 18024.1285714286 4092.6825 11680.18775 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Creatine;3-Guanidinopropanoate C00300;C03065
M170T465 0.0683616771193246 0.0122172821760276 0.0649350649350649 0.0245368272196031 0.0986486055616434 0.833333333333333 0.5 1 1.42641384387203 Sc:Vv 0.990676164796194 2.71942982686668e-08 down 1490 M170T465 170.05656157982 170.055885195106 170.058106464484 464.719 455.126 468.816 21 19 3417 21160.6846289063 19391.0649122155 595.990000000004 19278.7253613281 17311.1103393555 17594.7519124349 5620.11364 2508.8770625 2835.60975000001 4788.04447727274 5390.39855999999 2108.15499999999 17992.4971857486 22235.8788299561 4660.81216363637 5851.28634146341 2366.89304347826 6244.22117647059 1801.2684117647 8722.91199999998 13669.91775 9765.31333333332 4852.94770833333 33620.9861111111 5533.21000000002 8877.43999999999 157 7 123 TRUE TRUE 0 0 1 0 - - - - - - 1 indole-3-carbinol CPDQT-428 16 Phosphodimethylethanolamine;3-Methyloxindole;2-Indanone;L-Leucine;L-Isoleucine;D-Leucine;L-Norleucine;6-Aminohexanoate;(3R)-beta-Leucine;D-Isoleucine;beta-Alaninebetaine;Isoleucine;Leucine;N,N-Diethylglycine;D-allo-Isoleucine;L-allo-Isoleucine C13482;C02366;C14639;C00123;C00407;C01570;C01933;C02378;C02486;C06418;C08263;C16434;C16439;C16647;C21092;C21096
M170T78 0.172069510470128 0.00051860900267642 0.00216450216450216 0.00199845494738337 0.00565386624040257 1 1 1 1.32722560361274 Sc:Vv 0.137340916457762 1.17434222860085e-07 down 1494 M170T78 170.08057078581 170.07950556827 170.080995745778 78.071 63.798 86.879 27 25 32691 249646.4214 381718.7264 415069.385892857 345672.0512 141469.619809524 296292.52778125 147433.455810345 153283.704058824 148719.922086957 129277.794683333 157288.592 180272.107873239 144155.974769231 188080.027529412 145137.0175 121034.652765152 63055.0646470588 276955.111111111 295959.8991 144158.639777778 56026.8647704918 26666.85 97920.2817169811 18055.785 82509.3732222222 28625.228125 [M+H]+ 169.076 172 20 371 TRUE FALSE 1 score{0.9988}adduct{(M+H)+}name{Pyridoxine}labid{S0080} 1 score{0.9988}adduct{(M+H)+}name{Pyridoxine}labid{S0080} 1 1 Pyridoxine HMDB00239 Organoheterocyclic compounds C00314 65-23-6 1054 0 - - 0 - -
M171T146 3.02653874699073e-05 0.000292329696869488 0.00432900432900433 0.00129744063650229 0.00981981553079373 0.972222222222222 0.833333333333333 1 3.02061508687641 Sc:Vv 1.19256173110497 9.29930736138448e-08 down 1529 M171T146 171.11659575089 171.111651609065 171.121272094487 146.5 123.195 166.305 17 13 1281263 1399454.53103638 4170.568 5341.82320000001 2946946.89136759 6051.73846153846 1400374.85297394 8437.19999999998 1981186.20216064 4952637.60019743 6290853.35844421 14971.884 1758.87333333333 4704500.19199163 3564.29149999999 2183.412 1656706.85185547 2110740.84161568 914799.202079773 1471.32 9140.02136 137925.184121939 649950.941619873 24025.1402285714 5088.38554545454 14103.3250526316 1752862.23295375 [M+H]+ 170.103 21 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M171T166 1825.71913489409 0.00305528117194192 0.00432900432900433 0.00793306995108683 0.00981981553079373 0.972222222222222 0.888888888888889 1 2.43950047386189 Sc:Vv 1.16436809793273 2.26394375338982e-07 up 1518 M171T166 171.064258753283 171.063469298099 171.065057872432 166.242 155.211 172.671 23 19 984050 61400.4697297297 9456.20162790697 5010.54425 12680.6521333333 6431.8303125 10968.5606666667 10458.3918947369 13254.1653103448 10660.7933269231 18749.8753513513 173277.491183281 195169.35522747 12668.5238235294 204273.41936173 13117.9879 7914.75949999999 14965.3677419355 6632.0656111111 127763.64239502 19128.7818 2879382.4964447 2836353.48995254 52754.941 960774.9896255 13043.6862692308 15580.8101052632 27 1 176 TRUE TRUE 1 score{1}adduct{(2M+Na)+}name{Hydroxyacetone}labid{L0358} 0 1 1 Hydroxyacetone HMDB06961 Organooxygen compounds C05235 116-09-6 8299 1 N-dimethylethanolamine phosphate CPD-5441 18 3,4-Dihydroxyphenylethyleneglycol;1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate;cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate;1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate;2-Hydroxy-6-oxo-octa-2,4-dienoate;Penicillic;Penicillic;(R)-Mevalonate;(R)-Pantoate;(S)-Mevalonate;3,6-Dideoxy-L-galactose;2,3-Dihydroxy-3-methylpentanoate;(R)-2,3-Dihydroxy-3-methylpentanoate;Abequose;D-Digitoxose;Olivose;Paratose;Tyvelose C05576;C06720;C06729;C06731;C07123;C16804;C19495;C00418;C00522;C02104;C03348;C04104;C06007;C06471;C21045;C21054;C21055;C21062
M171T278 0.0942275116812042 0.000694000912384607 0.00216450216450216 0.00250748885276762 0.00565386624040257 1 1 1 1.69713857344121 Sc:Vv 0.660922416765058 0.197016537971886 down 1510 M171T278 170.995750448726 170.994398313314 170.996744638799 277.693 261.788 279.957 26 21 6151 40350.7344782609 19684.2845 24279.600611111 27169.4670877193 32949.0708333333 30345.8512857143 36258.0995428572 28625.3666666667 8238.71905882354 12039.04 8345.7095230766 16013.8392222223 17682.658875 3408.63364479759 26084.7778181818 19055.5142857143 18930.9977142857 27446.94 24699.4451 37260.1852173912 11246.2561052632 975.472000000009 1577.1036 4098.52587664569 910.631279578576 2485.61295898437 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 (2S)-3-sulfolactate;(2R)-3-sulfolactate CPD-11799;CPD-367 7 Glycerone;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2R)-3-Sulfolactate;3-Sulfolactate;(R)-2-O-Sulfolactate;5,6-Dihydro-5-fluorouracil C02543;C02914;C11499;C11537;C16069;C17205;C16630
M171T311 0.269844195197548 0.00068703148335159 0.00216450216450216 0.00248919234199219 0.00565386624040257 1 1 1 1.14213193450275 Sc:Vv 0.590481490293855 0.148824840461408 down 1506 M171T311 170.535319206029 170.532923068005 170.547281848968 311.0205 302.906 320.236 20 15 2666 8173.05200000001 5804.86666666669 4184.42650000002 6484.87246153847 13488.271875 11391.8313333333 14182.8012857143 14075.6579589844 8570.66810526317 3052.21042857143 4107.28173675537 13763.7320930233 11143.5259811401 1529.33733333334 7551.35796637284 8236.38607788086 6315.59444444443 8106.88447368421 12502.1787864284 4966.77272727274 2608.49454545454 2456.20548858643 2129.10185089111 2558.05846153847 576.140570068359 1962.00521392822 [M+Na]+ 147.54 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M172T162 4.22074432255403 0.00417980521250406 0.00216450216450216 0.0102166257553867 0.00565386624040257 1 1 1 1.16128987544584 Sc:Vv 0.564474504622993 1.54251429513405e-08 up 1543 M172T162 172.069530090472 172.064159106863 172.074774971957 162.092 146.728 172.242 15 13 2734 6548.06747436523 9377.82316298712 25067.6923076923 6770.49383926392 6765.71662712097 1330.43039999999 9817.22138888889 4280.19120000001 2688.7575 3944.78571428571 7945.63662650602 6198.40250142415 1600.44153846154 2857.53677777778 3776.35200000001 13980.1095 4738.48470588235 6820.51880264282 5895.57173333334 7298.8119591607 9627.65096148322 6518.26412803248 4031.44000000001 6434.59448242188 7221.50363697725 7110.17250061035 [M+2Na-H]+ 127.103 33 6 89 FALSE TRUE 1 score{0.8195}adduct{(M+H)+}name{Metronidazole}labid{n00565} 0 1 1 Metronidazole HMDB15052 Organoheterocyclic compounds C07203 443-48-1 4173 0 - - 0 - -
M172T223 3.49394747546657 0.000705679285051098 0.00216450216450216 0.00253978120026089 0.00565386624040257 1 1 1 1.09628882027875 Sc:Vv 0.344570756525817 0.246261498645683 up 1539 M172T223 172.059728918878 172.059211000696 172.060352817012 223.251 206.674 244.054 40 26 32283 24518.8928571428 34820.037037037 24897.3282962963 88905.6196666667 54477.2345060241 57132.1056400001 74066.2998518518 88789.9130322581 143065.713264151 165591.563516484 93631.005 140838.475941176 86406.4551538462 67766.6448 50258.2355409836 70865.3606 101868.684 18055.0072727273 24947.5038214286 75112.8496461539 100653.516461538 157364.415684211 142367.174653846 168803.45165 122627.52 117787.530545455 174 17 159 TRUE FALSE 2 score{0.8171}adduct{(M+CH3CN+H)+}name{2-Butenedioic acid, 2-methyl-, (Z)-}labid{n00245};score{0.8133}adduct{(M+CH3CN+H)+}name{Mesaconic acid}labid{L0375} 0 1 2 2-Butenedioic acid, 2-methyl-, (Z)-;Mesaconic acid -;HMDB00749 -;Lipids and lipid-like molecules -;C01732 -;498-24-8 -;638129 8 (S)-2,3,4,5-tetrahydrodipicolinate;N1-methyladenine;N4-acetyl-N4-hydroxy-1-aminopropane;gentisate;protocatechuate;3,5-dihydroxybenzoate;2-methyl-trans-dienelactone;2,3-dihydroxybenzoate DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE;N1-METHYLADENINE;CPD-1023;CPD-633;3-4-DIHYDROXYBENZOATE;CPD0-1274;CPD-10653;2-3-DIHYDROXYBENZOATE 13 2,3,4,5-Tetrahydrodipicolinate;5-Amino-5-deoxy-3-dehydroshikimate;2-Formyloxymethylclavam;Cetoniacytone;3-Methyladenine;1-Methyladenine;7-Methyladenine;6-Methylaminopurine;2,3-Dihydroxybenzoate;3,4-Dihydroxybenzoate;2,5-Dihydroxybenzoate;Patulin;2,6-Dihydroxybenzoate C03972;C12108;C17356;C21249;C00913;C02216;C02241;C08434;C00196;C00230;C00628;C16748;C21298
M172T280 0.00919909531063623 1.71003294090643e-06 0.00216450216450216 4.06485356237047e-05 0.00565386624040257 1 1 1 2.06599676862603 Sc:Vv 0.38966522883017 0.274100442594481 down 1550 M172T280 172.118616215508 172.107717208976 172.118993989223 279.514 262.597 281.311 21 21 228741 351126.0408 145206.512368421 974065.168545452 392505.862857143 274900.211142858 137180.625 333363.000600001 211837.918789474 150388.589666667 347633.5796 244485.16931579 100937.3764 151065.5334 224927.253333333 1197656.35157143 572109.782315789 1267559.34247619 253306.0559 108756.426210526 433661.133333333 6601.1958333333 4562.95112246559 5403.67600681471 3266.85214233398 5340.03418662331 4433.05346679688 [119][M]+ 45 19 391 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M172T31 0.252074588292025 0.00740531698928719 0.00432900432900433 0.0162554727115477 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.07628323412183 Sc:Vv 0.0856617121678251 0.0768695195061847 down 1557 M172T31 172.16875671688 172.16718815542 172.170278421772 31.208 14.401 33.759 26 24 18454 16236.3785714286 13042.094 21957.25675 6759.60666666667 30315.0635294118 8655.40666666667 9976.27359375 8717.08 8573.68666666667 8569.673125 9403.46770588235 8329.44615384615 7205.28538461539 8487.92342857142 22186.08 9268.52571428572 12257.8177777778 34325.692 13711.1685882353 27052.822625 4824.07421428571 10784.75 816.523417154948 5239.71361111111 6520.32 1757.02620506287 [M+CH3CN+H]+ 130.141 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M172T33 0.286179732722363 6.82385686810371e-06 0.00216450216450216 9.79585899857086e-05 0.00565386624040257 1 1 1 1.07893463785322 Sc:Vv 0.0877637295316492 0.051110354929208 down 1553 M172T33 172.132538675844 172.131654452231 172.133174255458 32.62 14.994 49.33 30 26 39672 81180.34071875 70924.5342692308 71712.6551212121 86725.2682692308 93088.0769230769 86216.44378125 76767.2985555556 86317.1342105263 74260.1964615385 83732.9116875 73094.4657692308 67311.524 66355.6932692308 70226.31 97978.3638636364 105147.661818182 94549.6444444444 88940.2466666667 81434.6 97675.0795625 35390.8210526316 37279.1956842105 19045.645 36028.1283888889 23805.0476190476 25284.7117142857 [M+H]+ 171.126 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M172T354 0.0370481417346968 3.86847722020282e-05 0.00216450216450216 0.000311305179178128 0.00565386624040257 1 1 1 1.86687153904 Sc:Vv 0.52639706165355 0.114836398277772 down 1538 M172T354 172.044320474319 172.040204303283 172.054485508436 354.0095 350.19 372.335 20 18 2385 6513.33224999997 3118.82823529411 3930.91857096354 8050.70000000002 8587.59625000003 7899.80470588236 2197.92352941177 2751.19950000003 2252.98478429458 2546.31562499999 3729.28733333335 4743.948 6253.20000000001 7687.10647058822 10527.0086842105 6733.20476190475 4907.80941176471 9220.77882352941 17377.08442 5528.859375 766.702938079834 135.930124383224 192.748808019301 358.741455078125 848.358777999878 1079.92499999999 [M+H]+ 171.04 49 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M172T505 0.0786761557404331 6.30743885408852e-07 0.00216450216450216 2.06564230104509e-05 0.00565386624040257 1 1 1 1.66423041242168 Sc:Vv 0.0910011682906173 0.0816938270039728 down 1549 M172T505 172.107372206413 172.106661352884 172.108982190611 504.6525 502.947 516.211 20 20 4675 14788.9271739131 16011.5079166667 42542.3311599205 21183.2047619047 17549.2564285714 27715.0215294118 12455.9150227273 13110.81725 13944.43375 11904.12 15214.29495 13174.234 13779.7090909091 14271.829 15261.5465131579 8781.45750000002 21138.8784 12300.2933333333 11687.9868 13336.1649473684 1771.39310526316 3190.3360546875 2310.80335828993 2102.3664301092 2765.2209754357 3168.05433082581 [M+H]+ 171.099 84 2 25 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M172T509 7.7223149130731 8.92936452630048e-05 0.00216450216450216 0.000545042088596481 0.00565386624040257 1 1 1 1.33808673469325 Sc:Vv 0.308372312513473 0.08679894317776 up 1536 M172T509 172.017269962041 172.009806693435 172.017876715054 508.577 499.68 512.249 15 14 2050 1925.51316564223 1035.54162597656 1296.87839999997 755.956591796875 639.320993423462 635.987663269043 1855.46160000001 6490.3805625 6799.68089999997 7515.3770666667 6256.25913043476 7198.58158823525 6902.34999999998 4960.34624905056 2285.91403634208 1559.70299999999 1825.69457828297 1695.00135713465 527.283740234375 1968.67231153405 10510.1862068965 14705.6485714286 5783.61111111111 21930.0015555555 5921.06127272729 4100.59056653474 [M+NH4]+ 153.979 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M172T64 0.0858476299955487 6.53552966115057e-05 0.00216450216450216 0.000437575297415417 0.00565386624040257 1 1 1 1.51112680898678 Sc:Vv 0.558877150522774 0.132850679172362 down 1541 M172T64 172.074304436584 172.071092540923 172.075216879268 64.254 55.226 73.113 25 21 18207 20791.188 28692.8597878788 43052.4259353638 31020.1147192982 94152.6618604651 39881.6265154639 15048.1085294118 21648.1901428571 44499.983375 86399.9840925926 38865.4760742188 22655.766 51986.61975 56696.9635555556 76816.214 17042.6685 10499.5185454545 248036.0120625 47887.4568958333 78663.244 21946.6017845741 22099.1131800872 10799.988 17469.0286164395 6072.40118518519 4083.975 [M+H]+ 171.062 48 3 106 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M173T317 0.317196631848738 0.0213435719406322 0.00865800865800866 0.0393749215920309 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.00310350187712 Sc:Vv 0.389925308841004 0.0550883892777935 down 1558 M173T317 172.519076978447 172.517183752754 172.519637633746 317.236 309.845 321.616 22 22 20505 7700.10937500005 16235.3333333333 8047.9496 15439.1413076923 18901.7268749999 14275.8376 20576.782 19326.0459090909 18758.0530909091 11875.1906 11522.2933333334 17719.8875000001 13743.4199999999 3012.73132324219 43669.7902000001 75389.4540000001 18875.0645 7616.89999999997 12793.9587692307 8265.32571428572 6463.53818181818 2965.31818181818 1310.27550000001 2761.54150390625 0 184.135266113281 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M173T407 0.141820025034177 1.27012099104421e-05 0.00216450216450216 0.000145543981400651 0.00565386624040257 1 1 1 1.42663352364688 Sc:Vv 0.488930762111041 4.14092864543346e-09 down 1561 M173T407 172.975092696683 172.973113314197 172.976116753905 407.275 397.455 408.937 25 25 18298 37404.9866666667 49195.9710000001 23232.9407142858 45143.0534210528 64240.1228999998 75902.6624285713 83408.17225 64907.3962222223 45476.6390000001 34060.9105263157 26206.0526315789 45397.0305000001 53469.7595454547 9542.89809523811 79690.8804545455 56951.8333333333 120407.04 58713.7265 73667.8928500001 56689.7052631579 10668.32 15895.5646285714 10503.6741176471 10460.7482727273 3048.52499999999 5497.2830521433 [M+Na]+ 149.986 [M+Na]+ 149.986 16 4 46 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M173T463 0.0146184890796523 4.54454366907286e-06 0.00216450216450216 7.58818625859806e-05 0.00565386624040257 1 1 1 2.18915368739536 Sc:Vv 0.207577802539414 0.0878939499229048 down 1579 M173T463 173.139005423408 173.136997021595 173.139502854037 462.7265 459.314 469.969 24 24 67655 358520.054923077 326475.580591837 272040.712320001 459629.993806452 567073.539112245 433515.329302631 131414.491 178137.698909091 194328.618 166806.176086956 202380.327857143 202071.531782609 167102.573333333 104692.147619048 151651.090038462 139272.909391304 236805.024 151864.19024 131609.397391304 233130.732692308 7706.00431578948 2852.52133333334 6592.69700404576 1619.09314285712 2380.53600000001 8904.71261978149 [120][M]+ [M+NH4]+ 155.105 127 15 147 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Acetylagmatine C02131
M174T242_1 0.103705831034774 8.62527767600709e-06 0.00216450216450216 0.000113304345962922 0.00565386624040257 1 1 1 1.54114184853997 Sc:Vv 0.167864466468796 0.166071172182563 down 1585 M174T242_1 174.038036951104 174.037196220279 174.038541016004 242.1595 240.195 244.29 26 26 22690 39662.8836865671 61148.4623076923 63844.0575 101870.8548 163248.435083333 79278.7488461538 31603.789 26573.3985 23899.821 25276.89625 24274.6018846154 29420.5362916667 16469.12655 25585.3781666666 41231.82 47821.6219178082 26168.5849090909 48921.271 43598.31236 36303.2191304348 11372.4102222222 5958.06263157894 10045.7573571428 8750.53992857143 13697.9716923077 11939.9 [M+Na]+ 151.049 65 3 77 TRUE FALSE 0 0 1 0 - - - - - - 2 guanine;isoguanine GUANINE;CPD0-2461 1 Guanine C00242
M174T278_1 0.0712034789575926 0.00312505892517522 0.00216450216450216 0.0080769029870037 0.00565386624040257 1 1 1 1.39734606339487 Sc:Vv 1.03325908245498 2.56351457202782e-08 down 1583 M174T278_1 173.991623015257 173.989896730408 173.992666229063 278.02 276.412 279.736 14 14 10936 50907.8125 5610.56 9863.73860000002 10772.9378333333 29784.2083333334 22892.96 7370.7911428571 6538.11475965712 7767.62568495009 12100.918355306 11062.5180257161 2649.96666666666 5748.59500000001 39392.4832661947 17321.1999999999 6188.36977777775 11722.7215915256 18280.9327272727 10751.948 15967.996 7338.64237976074 6715.91756057739 0 12966.0955810547 1456.40836588542 9555.34989013672 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bromobenzene C11036
M174T278_2 0.0652178195121317 0.000108633435333198 0.00216450216450216 0.000626387101134092 0.00565386624040257 1 1 1 1.79965206927275 Sc:Vv 0.781717457724283 0.290564071334562 down 1589 M174T278_2 174.044129217065 174.0415307424 174.044514367434 277.584 262.485 279.254 26 23 9569 71708.4211034482 27218.2326666666 41122.0752631578 42903.0830000002 50647.1607272727 47850.4660869565 16094.4382903226 7697.66273166822 7468.53916666663 14216.32 13000.8546666666 28446.5719999999 40273.86972 56395.0834615385 44249.26825 30659.4373430525 16748.7040434783 48462.0464482759 45021.0886363636 41328.5414166667 8205.83657894733 6496.14964705882 3198.06461538462 22161.3290909091 6380.19775390625 24174.1800000001 [M+H-H20]+ 191.053 45 3 77 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M174T309 0.191129818961017 0.00108982145220452 0.00216450216450216 0.00354048931018751 0.00565386624040257 1 1 1 1.37317171438197 Sc:Vv 0.899674149683601 0.286027079478825 down 1588 M174T309 174.044246699276 174.043463240631 174.045200814542 309.416 296.632 320.236 35 25 18538 89095.6805555556 71471.6578947368 63970.2440000002 91978.2266666666 75150.2666666668 99481.9874000001 27957.1365714286 19551.7901123047 27895.5070588236 56510.796 34806.7000000001 90132.0269999999 105448.60515625 203406.186911111 83819.3055319149 37180.7971052631 50225.2272727273 114769.081428571 121247.670883721 57572.7487999998 24759.3672083334 47903.8094736841 18526.675 137068.3675 48375.6544230769 121269.745714286 105 14 131 TRUE TRUE 0 0 1 0 - - - - - - 1 (2R)-3-sulfopropanediol CPD-12692 2 (R)-2,3-Dihydroxypropane-1-sulfonate;2,3-Dihydroxypropane-1-sulfonate C19675;C20797
M174T353 0.100268997394154 0.000397338032453908 0.00216450216450216 0.00162997321966525 0.00565386624040257 1 1 1 1.53496792698818 Sc:Vv 0.320562753924597 0.0461004250438372 down 1594 M174T353 174.086506118711 174.084104121291 174.087141069629 352.5305 348.243 367.101 28 20 14695 24588.2950701032 32284.5946071459 70392.658219178 39858.1757894736 74809.5633333334 38954.0007102273 33768.1028571428 40323.8628571429 42958.5001818181 69617.9938260869 54505.0590909091 54448.8830833333 87151.1000000001 63283.2000000001 35079.5557894736 23202.6430588236 121322.566923077 53108.0141666666 75524.778 36286.0882352941 8916.00309892134 4006.42653245192 25089.9814285714 0 2115.65799999999 6491.28187499999 [M+H-2H2O]+ 209.092 49 10 74 TRUE TRUE 0 0 1 0 - - - - - - 2 (S)-9-(2,3-dihydroxypropyl)-adenine;L-kynurenine S-9-23-DIHYDROXYPROPYL-ADENI;CPD-14736 0 - -
M174T391 192.617505422461 1.07817611802193e-05 0.00216450216450216 0.000131222739333166 0.00565386624040257 1 1 1 2.21046095183525 Sc:Vv 0.120994384555769 0.015320066948274 up 1587 M174T391 174.039306069518 174.038233771596 174.040329833395 391.452 388.228 392.535 16 16 142153 922.000014361213 720.585883246528 511.50457933214 4275.33818181817 1059.56666666667 2875.17789374457 142375.109947368 194105.265 198372.489368421 207600.603894737 197204.092105263 192410.671444444 206032.81368421 201282.910578948 310.827378216912 1227.4736292222 2548.03237017463 1181.13804716222 1064.30381944444 1117.84737979665 488087.67 507437.25 464299.520000001 370334.0499 542654.696421055 512134.010526315 [122][M]+ 26 13 157 TRUE FALSE 0 0 1 0 - - - - - - 3 guanine;isoguanine;L-canaline GUANINE;CPD0-2461;L-CANALINE 2 Guanine;2,5-Furandicarboxylate C00242;C20450
M174T397 0.0471521004162693 7.51564745595259e-05 0.00216450216450216 0.000481636069898481 0.00565386624040257 1 1 1 1.71331179169883 Sc:Vv 0.287200369165627 0.285644624767413 down 1596 M174T397 174.086515845027 174.085863347471 174.087223286218 397.414 396.301 405.995 18 15 26597 151495.5864 347674.396952381 114410.207368421 449787.755942857 132933.056375 427559.567462687 110366.298166667 168749.288421053 207313.297906977 161411.865444444 79004.1546923079 175882.662268293 163118.181640625 112994.251391305 174834.679516602 173881.217529297 542761.167058823 145324.495 98315.5542857149 208059.077548828 19902.3926141912 15737.9782453265 20493.1941458962 14436.9685575045 15512.624625828 14337.7784848421 [M+Na]+ 151.102 18 12 74 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M174T501 0.0931314175320261 0.00238420927869672 0.00216450216450216 0.00653406724700171 0.00565386624040257 1 1 1 1.52127822860094 Sc:Vv 0.169861517236868 0.14731839355066 down 1599 M174T501 174.08657385239 174.073334904406 174.086772487778 500.658 491.298 510.336 15 15 11021 62242.3327333333 82294.5201697716 87030.6117333334 92156.7456000001 67085.6119345388 96372.7595277778 49272.4963636365 61333.8297137092 59628.6650571428 58107.2091428572 73088.5360097885 53888.9229310346 80508.8207530975 63232.8679999998 86596.6166666666 451462.232421053 107453.9853125 150714.139304348 73359.6086363636 53867.4527272727 19506.3264002944 12838.7306685014 14406.7187665667 11062.1746531519 692.681208333334 10144.5134468966 [M+H]+ 173.073 58 14 90 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Tris(1-aziridinyl)phosphine C19543
M175T262 0.262928478974771 0.00267529099778179 0.00865800865800866 0.00713552546754096 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.01910946426538 Sc:Vv 0.601034448042785 6.90822883693467e-08 down 1638 M175T262 175.118188216575 175.117923178475 175.118518940252 261.6955 241.414 262.888 28 21 176173 2393882.12875 277775.971495361 782298.468636363 816906.299125 1759750.875375 1484310.73695833 37044.6584444445 1020908.72504762 983711.887407407 829812.632173913 863420.620826086 1238746.65048148 784567.869230769 74570.3443199999 866526.246666668 892946.305105262 304212.785180133 1088068.92230769 850340.842689657 2196117.33185185 246081.529379311 127404.861356538 89321.666007713 45821.6437619047 94391.84464 67710.0974081632 [130][M]+ 42 15 256 TRUE FALSE 2 score{0.9995}adduct{(M+H)+}name{L-Arginine}labid{S0062};score{0.9897}adduct{(M+H)+}name{DL-Arginine}labid{n00578} 2 score{0.999}adduct{(M+H)+}name{L-Arginine}labid{S0062};score{0.9891}adduct{(M+H)+}name{DL-Arginine}labid{n00578} 1 2 L-Arginine;DL-Arginine HMDB00517;HMDB00517 Organic acids and derivatives;Organic acids and derivatives C00062;C00062 74-79-3;74-79-3 6322;6322 1 iminoarginine CPD-17095 3 L-Arginine;D-Arginine;Amino C00062;C00792;C02385
M175T310 0.226178682003595 0.00205794136142487 0.00216450216450216 0.00584216172070656 0.00565386624040257 1 1 1 1.24129746929502 Sc:Vv 0.865277154933676 0.246281552070762 down 1612 M175T310 174.545680339668 174.544608241717 174.55070675845 309.8365 297.302 321.616 28 23 4505 34106.3732320851 28998.756097561 18461.1668421053 43724.4799999999 20069.3816 29802.9772972973 4202.14739999994 2576.98399999999 6298.24260000001 7083.57275000002 14130.8825588884 27697.0533103448 36527.6586956522 36259.1821052631 30576.6398333334 8115.96037499998 15892.3840263158 37623.1084615384 31111.3964 14443.3162631579 8730.67707170759 9784.92142424242 5379.2704761905 41049.3235294117 13954.9695652174 32725.7571034483 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M175T327 0.20811008141249 0.00552771845511605 0.00216450216450216 0.012758026281272 0.00565386624040257 1 1 1 1.30416883942542 Sc:Vv 0.220956316912393 0.153066021244871 down 1615 M175T327 174.95493834681 174.952761591041 174.956579650281 326.702 319.852 330.695 25 25 2227 5632.68272727275 4265.64000000002 6141.69500000003 3536.12699999999 3800.55000000003 2984.79999999997 3995.4783076923 2472.20457142857 3654.66150000003 2980.36200000001 3415.28633333334 1902.88799999999 2685.69362499999 3307.953 2764.28571428571 2850.16225 2298.22250000001 2875.33571428571 2567.04 3775.55750000001 2696.22871428572 1492.26749999999 140.695386614118 1466.124 1138.63833333334 1485.25714285714 [M+2Na-H]+ 129.984 [M+2Na-H]+ 129.984 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M175T380 0.208690930383484 0.000426228748985357 0.00432900432900433 0.00171791957552994 0.00981981553079373 0.972222222222222 0.846527777777778 1 1.15389925142975 Sc:Vv 0.565379731970986 7.52619832109495e-08 down 1645 M175T380 175.11816861589 175.117826502843 175.118430943151 380.424 378.922 382.767 16 16 93503 917637.028846151 196146.920405797 671336.384889875 558570.868159367 1138107.71571429 928191.279629631 15361.1969642857 500436.411724137 573607.557586206 620837.919999999 652344.958172415 719319.420000001 617372.311111112 91420.8906071428 727798.61142857 659766.361428572 247407.698571428 983142.720000002 891542.323750002 1103493.7325 104107.004335844 77401.2674654447 77102.9096515362 52286.7951812744 85146.4072265625 55212.8504503038 [132][M]+ [M+K]+ 136.157 23 24 218 TRUE FALSE 2 score{0.9999}adduct{(M+H)+}name{L-Arginine}labid{S0062};score{0.9855}adduct{(M+H)+}name{DL-Arginine}labid{n00578} 2 score{0.9998}adduct{(M+H)+}name{L-Arginine}labid{S0062};score{0.9855}adduct{(M+H)+}name{DL-Arginine}labid{n00578} 1 2 L-Arginine;DL-Arginine HMDB00517;HMDB00517 Organic acids and derivatives;Organic acids and derivatives C00062;C00062 74-79-3;74-79-3 6322;6322 1 iminoarginine CPD-17095 3 L-Arginine;D-Arginine;Amino C00062;C00792;C02385
M175T391 37.0843419675047 1.23474372935484e-08 0.00216450216450216 2.26019753749915e-06 0.00565386624040257 1 1 1 1.84501978074799 Sc:Vv 0.141413911611932 0.125103556948431 up 1618 M175T391 175.042411867774 175.041711148318 175.043204942103 391.151 388.228 392.904 14 14 10594 968.707313537598 990.085634504046 503.829251802885 754.230651855469 531.906646728516 841.013559194712 11670.9405 18581.3346666667 14631.552 17506.9954285714 16930.6746923077 17025.0698571429 17896.3826666666 15273.645 752.524869478666 1364.05799278846 301.187612680288 999.8955078125 1024.21959838867 775.804713657924 36539.1479444444 41934.72 37624.1666666667 26106.7223529411 40221.5542857144 37551.8131578947 [122][M+1]+ 26 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M175T425 0.256800890701668 0.000584348342102437 0.00216450216450216 0.0022069333305809 0.00565386624040257 1 1 1 1.0628876686884 Sc:Vv 0.559038553666004 6.64955735177409e-08 down 1640 M175T425 175.118235511671 175.117913837488 175.118502402394 424.9625 418.837 428.406 18 17 128063 1588850.71515152 391079.180130497 451498.810249998 753066.511697388 1542137.53064706 1213015 41648.753 788477.536764705 796947.116651966 821774.604107035 827537.668363637 1090871.53454545 726195.093103449 136267.849523809 892062.213281251 515083.684761906 309826.364122179 1218534.66363636 888805.527272726 1119730.42175 162323.145 162061.901141827 144304.353688558 86799.3521656709 82628.7459999999 89817.4278903537 [M+H-H20]+ 192.125 20 20 2673 TRUE TRUE 2 score{0.8637}adduct{(M+H)+}name{DL-Arginine}labid{n00578};score{0.8097}adduct{(M+H)+}name{L-Arginine}labid{S0062} 1 score{0.8392}adduct{(M+H)+}name{DL-Arginine}labid{n00578} 1 2 DL-Arginine;L-Arginine HMDB00517;HMDB00517 Organic acids and derivatives;Organic acids and derivatives C00062;C00062 74-79-3;74-79-3 6322;6322 0 - - 1 Tocainide C07142
M175T466 0.20237502136956 0.00443939466743209 0.00216450216450216 0.0107152459669471 0.00565386624040257 1 1 1 1.12500854752106 Sc:Vv 0.606558587733112 7.73122162326269e-08 down 1642 M175T466 175.11822608918 175.117963462059 175.11918402015 466.049 462.291 474.344 14 14 169872 529630.615380953 335290.877716064 2364196.31027273 368089.76195 922581.845714288 570589.02 36719.1056 654148.655039978 626589.599999999 741063.089421052 637050.710087585 893026.871768528 1112969.986 109843.940670922 694598.11000279 637006.451272726 208058.32 761787.135000001 506485.214888889 647269.740095236 251056.99152459 155399.375483704 155959.797440378 70095.7551066081 153580.537889269 142676.333333333 [M+CH3CN+Na]+ 111.096 64 12 2519 TRUE TRUE 2 score{0.8757}adduct{(M+H)+}name{DL-Arginine}labid{n00578};score{0.8235}adduct{(M+H)+}name{L-Arginine}labid{S0062} 1 score{0.8477}adduct{(M+H)+}name{DL-Arginine}labid{n00578} 1 2 DL-Arginine;L-Arginine HMDB00517;HMDB00517 Organic acids and derivatives;Organic acids and derivatives C00062;C00062 74-79-3;74-79-3 6322;6322 0 - - 0 - -
M175T513_2 0.0633999397938458 5.18235238867747e-07 0.00216450216450216 1.81877364279645e-05 0.00565386624040257 1 1 1 1.67765197520876 Sc:Vv 0.180913694591462 0.172561071264552 down 1634 M175T513_2 175.118265484226 175.117932839987 175.118504846838 513.3235 506.655 519.657 28 26 2309800 24925457.8130769 14692670.2285715 14415547.7242857 34424939.1699323 25928155.6873685 28096371.7887 20124995.8062558 18217965.5785484 18249648.3648286 20104309.1130769 18704235.256 22644344.7330169 11288741.7099999 16280294.814 17189236.0802679 18838498.0683721 26275359.4090001 19520847.55416 21029290.28145 21054251.5298824 944848.625571433 3003274.755 1594887.87663462 2147629.96387931 985882.382999999 1461387.23438182 [128][M]+ [M+H]+ 174.11 6 24 2673 TRUE FALSE 2 score{0.8637}adduct{(M+H)+}name{DL-Arginine}labid{n00578};score{0.8097}adduct{(M+H)+}name{L-Arginine}labid{S0062} 1 score{0.8392}adduct{(M+H)+}name{DL-Arginine}labid{n00578} 1 2 DL-Arginine;L-Arginine HMDB00517;HMDB00517 Organic acids and derivatives;Organic acids and derivatives C00062;C00062 74-79-3;74-79-3 6322;6322 1 iminoarginine CPD-17095 3 L-Arginine;D-Arginine;Amino C00062;C00792;C02385
M175T514 0.041009322817299 2.98008448432587e-08 0.00216450216450216 3.40163624099216e-06 0.00565386624040257 1 1 1 1.87533211582761 Sc:Vv 0.261074837199556 0.0888963366765666 down 1613 M175T514 174.570540961296 174.569418556739 174.571628811545 514.074 511.013 517.147 21 21 13777 74460.7390909094 74278.3868571427 58458.9992615384 137955.959297297 107919.57 137063.254933334 78406.3391351351 104359.433972222 78412.8320000001 57439.5242999999 58157.3062500001 83672.1025098038 98928.3873584905 46095.0416000001 39085.0429565217 60860.0718888888 98147.6011698114 34188.748235294 69015.0666808511 78270.7244999999 12023.605432847 6663.2813873291 5684.12227855009 5383.78337860107 6531.4320763482 2655.29076923076 6 4 217 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M176T31 0.0863576102457047 0.00781214424634067 0.00432900432900433 0.016974196988399 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.23903164533423 Sc:Vv 0.11583886706196 5.13714603253091e-09 down 1661 M176T31 176.073245859208 176.068709752441 176.075664151711 31.2365 29.834 47.44 22 20 75108 36537.649945946 12411.5165581395 7400.57241176471 55887.1802666667 148651.888823529 92279.90604 34964.6951111111 34052.4035217391 31269.1292941176 32465.8013076923 32186.4912352941 26662.9569230769 29652.4404 22957.37 16884.0316666667 1883.8172 19492.3133333333 137586.37 11137.5010588235 53976.8122641509 7750.64119529724 9349.94726000892 3622.41633415222 6595.50361315409 6483.63616943359 4652.52933824062 [134][M]+ [M+CH3CN+Na]+ 112.054 1 1 224 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M176T380 0.270211781106448 0.00345437156769747 0.025974025974026 0.00876036378805419 0.0457561617285921 0.888888888888889 0.622916666666668 1 1.02620800689282 Sc:Vv 0.499902235640353 4.94192790330816e-08 down 1675 M176T380 176.124209251846 176.12148296082 176.127671328134 380.37 365.397 386.612 16 15 8939 73518.3426528204 15407.201 18042.2625 37413.0404347826 74714.4649251302 64266.3074535023 5101.76800000002 37242.3809051514 42153.0025551536 47637.5941743397 41261.3391666667 47086.7404843285 49043.5970370369 9774.00562499996 57352.5088888889 54760.3366666667 14224.5016666667 71237.2094999999 57106.594833374 84938.4685714285 12727.20859375 13230.2448250907 6694.39999999998 18137.2168499491 12014.0313333334 3170.15626666667 [132][M+1]+ 23 7 438 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M176T513 0.0446007271528826 8.3096405692577e-08 0.00216450216450216 5.99251871925671e-06 0.00565386624040257 1 1 1 1.8102090882948 Sc:Vv 0.0326650779714513 0.0310657508291468 down 1670 M176T513 176.121388530661 176.121085006368 176.1218851538 513.164 510.607 519.42 27 26 273750 2248843.18033333 1683764.10732653 1139987.41230769 3048835.29359524 2267301.97390323 2531948.41835294 1785767.78388572 1674803.76617647 1592244.89429412 1680495.62258333 1553138.6645 1637319.75040541 1663055.61073684 1530043.14671739 1420513.0892449 1327189.03511111 1957057.17309375 1505346.88819048 1526391.59882927 1611018.12905555 69071.5988571432 204033.928140845 119321.313679245 127373.526782609 75920.2321428573 147680.681953488 [128][M+1]+ 6 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M176T543 0.148753705020676 0.000236792831072479 0.00216450216450216 0.00111354449720245 0.00565386624040257 1 1 1 1.28866405370576 Sc:Vv 0.304176738193646 0.247127757953223 down 1672 M176T543 176.121465634646 176.120996765814 176.121959418372 542.6235 529.332 557.329 32 17 63476 223864.480000002 221293.39568 164029.612352941 339183.01772727 964703.269666669 342366.203819862 216313.528320001 175104.543294118 114641.962142856 280404.650842107 218913.489113944 198328.625761613 224946.601901584 103872.259733332 281797.973818181 106521.997000001 1028001.15396154 239650.996199999 198324.863727276 290161.631722223 128120.13886 37803.8243530273 27949.7230041504 80683.3372631573 32470.1328048706 29290.5459960938 [127][M+1]+ 41 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M177T124 0.157901873357162 0.00877995874950044 0.00432900432900433 0.0186597930256465 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.24463620983137 Sc:Vv 0.170742664664523 0.0269897770377946 down 1689 M177T124 177.05388605139 177.053431950749 177.054278083714 123.589 109.252 136.485 23 21 84535 483217.632 234735.635714286 633496.665571429 185902.903421053 503210.802952381 2073674.75015625 283568.966129032 250903.570278689 264219.31971831 249075.428245902 248235.680066667 283002.987027027 248856.217938462 142707.120071429 193283.525666667 80044.1465 111380.307733333 179430.594882353 39533.945 233637.230742857 133843.261326757 9996.7907368421 77025.388694458 198427.388532433 89438.9065015069 93512.2179816751 [M+Na]+ 154.057 [M+H]+ 176.039 138 20 315 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M177T247 154.48927736088 9.85385680547368e-07 0.00216450216450216 2.78521388155947e-05 0.00565386624040257 1 1 1 2.12547044401041 Sc:Vv 0.0765498622692851 7.86291643842457e-09 up 1697 M177T247 177.101354950462 177.089193892367 177.102152085789 247.3275 229.843 264.603 24 22 292644 3970.0459375 3336.93150000001 2301.08222222223 4016.46499999999 2809.716 3114.16972727274 252888.397294118 237950.787789474 265346.892947368 292986.88 279382.103157895 263545.167368421 282311.245263158 254281.834736842 7547.69711705258 6598.56819063074 8257.95648193359 1676.727 834.759200000004 9932.9458694458 1010234.211 1344579.9442 271717.261111112 288110.647833334 770988.773526315 616329.816 [136][M]+ [M+H]+ 176.097 94 8 1082 TRUE FALSE 1 score{0.831}adduct{(M+H)+}name{Serotonin}labid{S0123} 1 score{0.82}adduct{(M+H)+}name{Serotonin}labid{S0123} 1 1 Serotonin HMDB00259 Organoheterocyclic compounds C00780 50-67-9 5202 2 N-hydroxyl-tryptamine;indole acetaldehyde N-HYDROXYL-TRYPTAMINE;INDOLE_ACETALDEHYDE 7 Serotonin;N-Hydroxyl-tryptamine;5-(N-Methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol;Indole-3-acetaldehyde;3-Methyl-quinolin-2-ol;Echinopsine;N-Hydroxy-1-aminonaphthalene C00780;C17203;C21075;C00637;C06345;C10663;C14789
M177T344 0.121882574891077 0.00422762356058568 0.00216450216450216 0.0103081404323531 0.00565386624040257 1 1 1 1.48688779957535 Sc:Vv 0.221360320141421 1.57706843403357e-08 down 1690 M177T344 177.053873768053 177.052995479241 177.054704821104 344.472 341.326 347.574 17 17 5889 15786.955625 6735.17882352941 6044.44615384615 3128.86910574777 4970.92666666669 8284.94117647059 4678.54713043478 2962.98024999999 3738.6825 4580.39999999998 4268.81449999997 3642.00336129325 5565.77499999998 2895.83436965942 10063.3277777777 4733.24533333334 10792.9334117647 12415.4826666666 3872.76 16863.3504374999 877.262841796875 113.878748276654 3047.20262799944 436.793115234375 2426.63211669922 1299.79287516276 4 4 1051 TRUE TRUE 0 0 1 0 - - - - - - 3 4-methylumbelliferone;herniarin;tyramine CPD-182;CPD-9828;TYRAMINE 5 1,3,8-Naphthalenertriol;4-Methylumbelliferone;Herniarin;Pentylenetetrazole;4-Amino-5-aminomethyl-2-methylpyrimidine C01173;C03081;C09268;C13692;C20267
M177T40 3.45009419914613 0.00382627946110657 0.00216450216450216 0.00949262874535343 0.00565386624040257 1 1 1 1.03322790194549 Sc:Vv 0.190270971571343 0.166228392252819 up 1694 M177T40 177.090219542745 177.089350991318 177.091330407221 39.658 29.638 48.966 18 17 12453 18092.2162179947 8429.23935185185 17894.840296832 19495.9696179345 3739.06243902439 24664.1543483734 25021.6675238095 26197.7180952592 17641.3457894737 15864.845 22849.3733333333 22691.664 15809.74125 17776.815 5275.91406666667 7270.90515789474 10887.4184444444 8051.5114893617 20277.5386365255 23732.95908217 58650.3576538462 37784.6203125 63027.765625 60608.0191094535 41195.359173913 104015.367351351 [M+CH3CN+Na]+ 113.081 8 9 84 TRUE TRUE 1 score{0.8906}adduct{(M+CH3CN+H)+}name{Adenine}labid{S0054} 0 1 1 Adenine HMDB00034 Organoheterocyclic compounds C00147 73-24-5 190 0 - - 0 - -
M177T513 0.0374367330211813 4.56791507969389e-07 0.00216450216450216 1.64739195067365e-05 0.00565386624040257 1 1 1 1.83200797402955 Sc:Vv 0.24875113028725 0.145556715938457 down 1701 M177T513 177.122913055428 177.111299265744 177.124680556811 513.186 501.549 528.52 29 26 25783 223586.064634146 159030.5725 89186.4057777775 206104.512285715 222928.852864865 245438.747794872 181424.863179487 198692.392764706 166920.393756097 222825.803022472 142321.832083333 167485.579268293 158374.983461538 79685.5620000004 69390.3057499997 136548.660869566 210505.951714286 142502.575 147137.166613636 158873.275918367 15028.8088235294 3932.395 2620.75178571431 7078.35037037034 5403.45540000003 4431.90105263158 [128][M+2]+ 6 14 316 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 5-Acetamidopentanoate;(-)-Betonicine;3-Hydroxystachydrine;Calystegin C03087;C08269;C10151;C10850
M177T544 0.0755249408053132 9.85826605372515e-05 0.00216450216450216 0.000584233088117802 0.00565386624040257 1 1 1 1.62368665477754 Sc:Vv 0.633843705152242 2.98114213496353e-08 down 1703 M177T544 177.122919647265 177.122354506962 177.124247668686 544.268 535.051 556.134 23 13 8547 18000.3690000001 66976.2359999999 17068.4800792876 24179.8216666667 31087.8662068969 78875.3535999997 58891.6550784316 15574.7455315841 17888.7445068359 22222.8698214286 20782.6034799998 16773.0605519613 17955.6253773082 11482.999 17367.545938243 17388.9925999999 22941.6385714282 18539.2113821847 18337.87777274 25667.9905238099 4426.08645290799 4446.07106781006 4268.69732666016 671.905200000049 3715.28503417969 3325.80705915179 [127][M+2]+ 41 10 316 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 5-Acetamidopentanoate;(-)-Betonicine;3-Hydroxystachydrine;Calystegin C03087;C08269;C10151;C10850
M178T247 0.144085066549613 0.000248604639330986 0.00216450216450216 0.00115095224431623 0.00565386624040257 1 1 1 1.09151873714509 Sc:Vv 0.0423109470461083 2.79106246741464e-09 down 1727 M178T247 178.104952511502 178.104226130392 178.106089837841 247.176 234.634 248.516 15 15 170415 448815.356204987 611966.426823666 412342.787333438 515808.44296104 521137.492923512 545779.649518181 36718.8750000001 33959.400625 31856.4914210526 32169.84 33726.3188571428 33342.5515789473 31226.2093750001 33476.9652631579 504836.02301186 41399.0602946562 24037.4956588745 949.745076923074 239032.497436523 472679.288635254 128470.908 168379.45205 34801.2370588236 35817.9116842105 94093.0863157896 76432.7328571428 [136][M+1]+ 94 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M178T31 0.276690667273236 0.00191715264185772 0.00216450216450216 0.00551099354775578 0.00565386624040257 1 1 1 1.1535814947523 Sc:Vv 0.151005233985073 0.150990904584304 down 1732 M178T31 178.158188646137 178.157545558682 178.163808226339 30.76 29.097 36.041 23 23 2392 4951.60389473684 6729.4695 5000.88711111111 3793.19423076923 5221.6199 5320.76294117647 3602.38239215686 4927.1578125 4060.363 4918.49529411765 3669.3175 3941.46666666666 5042.625 3488 5271.35614285715 5196.6062 4873.96363636364 6209.92 4417.75384615385 3587.0034375 1271.4 4244.73214285714 648.363954984225 2637.81463636364 1015.05257606506 1502.50438447432 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M178T34_1 0.139380482350247 0.00104127275874752 0.00216450216450216 0.00341866624534895 0.00565386624040257 1 1 1 1.36216623382764 Sc:Vv 0.0944981102478423 0.0387305955800594 down 1724 M178T34_1 178.088811151509 178.088065294705 178.098240722987 33.787 32.254 43.356 24 24 90788 47051.5842765957 30278.6338461539 78075.4301090909 52586.4733333333 97958.84 173958.029533333 52968.12672 45736.268 41714.5221428571 48010.2606666667 43647.0602857143 39536.9574242424 39737.2944545455 46849.1094444444 34628.4992307692 15173.6347272727 21915.2338461538 171673.32 30475.3936842105 100737.373875 3055.70846153846 27396.4484354931 13607.4016538462 28291.4313407566 5960.06947368421 10949.3648571429 [M+Na]+ 155.097 34 6 235 TRUE FALSE 1 score{0.9863}adduct{(M+CH3COO+2H)+}name{Indole}labid{S0044} 0 1 1 Indole HMDB00738 Organoheterocyclic compounds C00463 120-72-9 798 0 - - 0 - -
M178T479 9.41941379048578 0.000863719018521592 0.00216450216450216 0.00296488890533091 0.00565386624040257 1 1 1 1.59957290482736 Sc:Vv 0.55159634015522 8.47873219616761e-08 up 1714 M178T479 177.997843264366 177.993286747553 177.999520589282 479.345 463.294 522.852 31 20 4184 15780.8467894737 1812.19999999999 39892.1803245544 34915.9955291748 8418.12357894734 7198.03294117649 22724.4062820513 18999.7696 26093.4385714286 18228.5142857143 31681.1299787234 59236.0931728395 16750.3248000001 15872.90775 6878.55937499999 30922.3163856058 50885.234151906 5905.68428571428 33083.0426273346 36241.8106784821 33973.9112727273 60059.4450281691 24271.1588888889 44486.0989859155 20169.1889285714 37863.023 [M+K]+ 139.041 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Monomethyl-2-aminoethylphosphonate C05679
M179T229 6.77280862686346 0.00659791526707206 0.00216450216450216 0.0147671216057427 0.00565386624040257 1 1 1 1.35531145509236 Sc:Vv 0.222969627497022 0.071727008925727 up 1748 M179T229 179.069771993583 179.069209249106 179.081290236219 229.068 211.683 239.212 15 15 17061 8690.1841317636 7175.64141619647 377.857142857145 7588.86899047852 6982.16181044145 9547.0313835144 16577.0972222222 18854.4204642857 17332.427826087 22768.2080645161 26771.2597368421 27614.5580952381 24542.59 16192.2238095238 1642.93799999999 30041.2873368697 79147.4501291911 4831.12446660581 12431.8674475628 7054.35972829965 44070.6370909091 60481.2921428572 45280.9521818183 48719.5312499999 25692.4094736843 43921.7477272727 [M+Na]+ 156.087 123 3 172 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M179T304 0.287774518828028 0.0067310034377233 0.00216450216450216 0.015018868844389 0.00565386624040257 1 1 1 1.1764024767577 Sc:Vv 0.625481363204975 0.059103837667515 down 1742 M179T304 179.037348542227 179.033421383585 179.037889688514 304.4995 300.192 320.67 26 25 14012 58552.25024 47728.1288695652 34437.0609375 42886.5586666666 49397.2005599999 55825.4725 80434.8313333336 67986.350521739 32651.7137500001 24223.1321739131 16991.366047619 43758.0126774194 44325.8437500001 5181.15000000002 40133.9964347826 28700.9933333332 32724.3784615385 42667.236 41837.2712727272 49141.88775 37918.8599666667 13615.594054054 3533.824 19446.2523076923 4816.34230769229 15304.247877038 50 3 18 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 1 1-Phenyl-5-mercaptotetrazole C15415
M179T305 0.0913156314574464 0.00144486177947717 0.00216450216450216 0.00439969954449963 0.00565386624040257 1 1 1 1.76582333757739 Sc:Vv 0.678078967807972 0.0634726116094296 down 1733 M179T305 178.535854362352 178.53526939633 178.537526050963 304.5935 301.735 308.187 26 26 79720 364106.671826088 298193.522399999 208099.899473684 217833.547538461 310808.01888 300460.48112 512633.286400001 402361.461040001 182656.9325 130497.529875 99051.4592500002 234267.484869565 254655.919583334 27906.6853043478 189019.765875 167400.216272727 176234.191304348 253688.622652174 280828.719130434 260817.907125 216657.3747 26761.6317647059 3604.46 26906.8511818182 3864.31499999999 8428.07831250002 [138][M]+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M179T388 0.158114971616756 1.02190965939119e-05 0.00216450216450216 0.000126469388057497 0.00565386624040257 1 1 1 1.19449253798994 Sc:Vv 0.152175044494594 0.0876279314970606 down 1743 M179T388 179.054085172606 179.052768564257 179.05490221745 388.487 385.113 389.597 25 25 35006 39921.0622222223 26784.76725 37198.5185185185 20200.30925 39780.845 16526.6565882353 51346.1158499999 39235.9736842106 39237.0776666668 39997.9230000001 33447.3403125 35241.6886666667 33703.4605263157 30118.0786874999 69310.7139999999 46664.5735294119 68318.1565000002 72158.4052 17212.0816875 134506.02 5540.69863510132 2866.51628571432 3494.05441666667 9123.87494117647 5976.78399999997 5346.03028571431 [139][M]+ [M+H-H20]+ 196.058 128 7 46 TRUE FALSE 3 score{0.9714}adduct{(M+H)+}name{L-Gulonic gamma-lactone}labid{S0279};score{0.9561}adduct{(M+H)+}name{D-Glucono-1,5-lactone}labid{S0023};score{0.9112}adduct{(M+H-H2O)+}name{D-gluconate}labid{S0117} 3 score{0.9634}adduct{(M+H)+}name{L-Gulonic gamma-lactone}labid{S0279};score{0.9505}adduct{(M+H)+}name{D-Glucono-1,5-lactone}labid{S0023};score{0.9044}adduct{(M+H-H2O)+}name{D-gluconate}labid{S0117} 1 3 L-Gulonic gamma-lactone;D-Glucono-1,5-lactone;D-gluconate HMDB03466;HMDB00150;HMDB00625 Organoheterocyclic compounds;Organooxygen compounds;Organooxygen compounds C01040;C00198;C00257 1128-23-0;90-80-2;526-95-4 439373;7027;10690 15 5-deoxy-D-glucuronate;1-keto-D-chiro-inositol;scyllo-inosose;L-gulono-1,4-lactone;D-glucono-1,5-lactone;L-galactono-1,4-lactone;L-sorbosone;D-galacto-hexodialdose;L-sorbosone 2,6-lactone;L-sorbosone 1,4-lactone;3-keto-β-D-galactose;2-deoxy-5-dehydro-D-gluconate;2-dehydro-3-deoxy-D-gluconate;(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylate;(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylate CPD-15127;CPD-365;CPD-14808;L-GULONO-1-4-LACTONE;GLC-D-LACTONE;CPD-330;L-SORBOSONE;CPD-155;CPD-9056;CPD-9055;CPD-1242;CPD-827;2-DEHYDRO-3-DEOXY-D-GLUCONATE;CPD-9518;CPD-9521 25 D-Glucono-1,5-lactone;2-Dehydro-3-deoxy-D-gluconate;5-Dehydro-D-fructose;2,4,6/3,5-Pentahydroxycyclohexanone;L-Gulono-1,4-lactone;L-Galactono-1,4-lactone;2-Dehydro-3-deoxy-D-galactonate;D-Galactono-1,5-lactone;Hexose-1,5-lactone;2-Dehydro-D-glucose;D-Glucono-1,4-lactone;D-galacto-Hexodialdose;D-Galactono-1,4-lactone;3-Dehydro-2-deoxy-D-gluconate;3-Keto-beta-D-galactose;Gulono-1,4-lactone;2-Deoxy-5-keto-D-gluconic;5-Deoxy-D-glucuronate;myo-Inosose-5;L-Sorbosone;1-Keto-D-chiro-inositol;2-Dehydro-3-deoxy-L-galactonate;3,6-Anhydro-L-galactonate;N-Ethylammelide;1,2,4-Triazole-3-alanine C00198;C00204;C00273;C00691;C01040;C01115;C01216;C02669;C02692;C02779;C03107;C03269;C03383;C03926;C05394;C05410;C06892;C16737;C17577;C19679;C20251;C20680;C20903;C06558;C11345
M179T39 3.77669818023206 0.000953979613195657 0.00216450216450216 0.003198157488549 0.00565386624040257 1 1 1 1.06213226446494 Sc:Vv 0.167417041025301 0.0581872790462258 up 1744 M179T39 179.069761913418 179.064389494121 179.074164617706 38.916 31.435 50.327 31 26 11961 12964.9 13359.9181481481 7961.946 3518.28759999999 9624.4455 3775.71 24115.3070588235 32144.5148571429 40950.8378461538 28963.4967391304 30979.5512 27998.8105263158 28178.01 31223.0066666667 21667.2023846154 3665.5764 22593.0361904762 22535.8928571429 2687.36 18295.7453846154 65859.7540740741 56642.3991428571 40378.9024736842 34726.64895 21635.8533333333 43326.654 [M+K]+ 140.113 8 5 86 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M179T483 0.163782159724071 0.00597751835209867 0.00216450216450216 0.0136008908940871 0.00565386624040257 1 1 1 1.44360313947541 Sc:Vv 0.394541472056082 0.0792927583354389 down 1736 M179T483 178.940784284307 178.940119916765 178.941582720204 483.496 471.24 485.495 14 14 2090 10236.9051666667 10869.6145365854 6884.46766666668 4597.34363636364 6591.71594117648 6341.27705882354 1335.95333333334 1226.23315720331 1209.33035714286 1538.79485473633 778.923042297363 949.298529052734 1123.80955868676 183.608956473214 4068.15941666667 3443.18823529411 9111.10080000002 1836.18133333333 1801.2464 5757.29549999999 0 647.337600000003 143.853481895045 0 134.129442487444 0 131 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sulfoacetate CPD-10246 1 Sulfoacetate C14179
M180T33_2 0.322969927125177 0.00131336420066144 0.00216450216450216 0.00410125442421689 0.00565386624040257 1 1 1 1.00831426622945 Sc:Vv 0.144098506820997 0.0652992961441072 down 1774 M180T33_2 180.10126517183 180.100027774807 180.109630094372 32.8835 31.654 49.677 24 24 9427 8425.3147826087 6956.058375 10805.94478125 14191.4378571429 12114.1255555556 15783.5268888889 11787.711 12161.6259310345 8596.74092307693 9096.90230769231 8862.02444444444 7892.61076923077 8902.614 9170.49141666667 11108.016 8918.634375 10040.7933333333 12364.0774193548 13502.7584615385 17372.4773333333 7139.47428571429 4177.25333333333 6437.59109115601 5710.73461538462 7233.41256294251 1992.43272727273 [M+H]+ 179.09 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M180T337 0.0921789805376003 0.00148917634503261 0.00216450216450216 0.00450716126054702 0.00565386624040257 1 1 1 1.49304077887983 Sc:Vv 0.202052072910351 2.20045260926316e-08 down 1761 M180T337 179.981483350235 179.980866755922 179.982651740747 337.447 328.292 343.763 37 25 31203 48767.7030000001 59016.1684210525 41386.6291764706 35108.8442000001 49353.8906428573 54926.2404999999 22743.6815625 17955.8858571429 15500.8672307693 20607.15 22733.6392857143 12233.0866666667 16804.7825 21464.8375 57942.57528 72887.5214285715 55357.7530000001 39327.4285714288 218192.803333334 127011.127272728 12611.1067058824 10287.75 836.862945556641 11164.86 1359.75 4364.23384615383 78 5 25 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 2-Chloronitrobenzene;4-Chloronitrobenzene;1-Chloro-3-nitrobenzene;Ethanolamine;(2-Amino-1-hydroxyethyl)phosphonate C14407;C14456;C19364;C00346;C05678
M180T360 0.0660870037942667 2.14393672829003e-05 0.00216450216450216 0.000203739846431483 0.00565386624040257 1 1 1 1.632605705386 Sc:Vv 0.265699077950939 0.0316257290671997 down 1763 M180T360 180.002410915651 180.001668337037 180.00352578771 359.612 356.191 368.504 25 25 65930 56879.138590909 44226.6031578947 73781.613 68898.5916666667 44325.8021250001 48871.1666666667 63361.2158823531 45709.6629999998 38693.468 34726.2824999999 36541.0747058823 32788.5456250001 32589.2439999999 27182.2190476191 69658.7354545457 374408.322428573 19693.6864615384 28028.5679999999 51169.6237500001 18594.6 4607.18000000001 7919.93812500001 4275.70000000001 4711.95692307691 1198.16710853577 4060.825 [140][M]+ [M+Na]+ 157.013 12 10 27 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M180T407 0.208617467702103 0.00191952584646775 0.00216450216450216 0.00551377116465218 0.00565386624040257 1 1 1 1.32241167568115 Sc:Vv 0.766669068519658 0.245641199652138 down 1765 M180T407 180.012979275439 180.011490548568 180.014316986711 406.635 401.701 408.937 15 15 2392 5071.828125 3710.54499999999 3312.42363636364 5961.31574999999 7554.30394117644 8939.49341176468 2023.31475 1260.09020233154 1494.96666666668 1580.00216674805 3402.76435343425 5966.46766662598 9307.63764705884 4357.75999999999 8023.70133333337 6517.08749999999 4988.8 7761.63888888891 9147.21842105264 4910.14118003845 1469.93340657552 756.610752986028 1909.62997872489 2162.73913065592 5119.19293750001 2754.10006713867 [M+Na]+ 157.029 16 6 29 TRUE TRUE 1 score{0.9899}adduct{(M-2H+3Na)+}name{Creatinine}labid{S0042} 0 1 1 Creatinine HMDB00562 Organoheterocyclic compounds C00791 60-27-5 588 0 - - 0 - -
M180T49 0.0962880191188105 0.0035719285916825 0.0151515151515152 0.00898110627799578 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.13587923463028 Sc:Vv 0.197907605802748 1.14447805633527e-08 down 1760 M180T49 179.964312502044 179.962763249506 179.966273622349 48.8235 43.718 80.156 26 21 125102 18185.4795818182 1394.02671428571 19338.7406451613 2375.591 8784.897375 1420.7648 23177.9223571429 23000.53896 30113.66275 30887.2734 26695.8766666667 29883.51775 37087.54648 20514.5376 299836.22475 817902.864 1650.01222222222 11115.59334 47534.0178571429 7043.10476190476 380.607714653015 732.401349581205 5086.76691666667 662.200747680664 189.18796480619 363.677227517833 89 1 103 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Methamidophos C18667
M180T55 0.0223256745152963 1.89445138918468e-05 0.00216450216450216 0.000187958354283918 0.00565386624040257 1 1 1 1.91819370399059 Sc:Vv 0.182023530410354 0.145773528170095 down 1764 M180T55 180.013928981183 180.01299318071 180.014307897564 54.516 53.382 61.361 17 17 122979 7519.51587982178 27930.0863636364 7028.22281341553 42253.8272727273 34852.493953125 27197.5 14608.113 14504.66 11879.4095789474 13136.9666666667 7537.2722 11596.5749047619 11313.320625 13784.2240909091 6251.01827272727 628558.209353727 2395.69717391304 12684.8588181818 4580.57920930233 3529.07011764706 424.573569664588 296.86595916748 2798.59197807312 702.079905033112 166.090255737305 597.734814834595 24 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M181T230 3.14561731479626 0.000366974331859405 0.00216450216450216 0.00154129990600929 0.00565386624040257 1 1 1 1.08697528339985 Sc:Vv 0.320504865914177 0.206877707360053 up 1799 M181T230 181.121550988239 181.120913861907 181.122167868886 230.286 227.154 233.121 14 14 3084 8336.13157894736 10852.4298630137 8385.91764705881 4384.36161111112 4793.07421052632 4141.01955555555 19920.4812391304 9765.25628571429 11361.7296135944 11781.255474384 12582.2747802734 10913.7671234131 9802.41358021327 6155.78517647059 3745.34083333333 6930.19616394043 7132.75787999999 4989.87749999999 4566.00811767578 12724.0758360656 19218.8137664795 18863.7337493896 21233.9046825062 23453.4497099377 18275.4684945811 16118.7107916667 [M+H]+ 180.117 146 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M181T259 0.215262332695512 0.000414991534227258 0.00216450216450216 0.00168243291996892 0.00565386624040257 1 1 1 1.31250514773944 Sc:Vv 0.30658509188142 0.156539740023355 down 1794 M181T259 181.089136281913 181.088613666335 181.089817785975 258.955 247.536 261.729 31 26 29273 357116.437 284834.777888889 374131.192536585 367130.7288 356599.810348837 314552.652862745 355461.026111111 272011.000754717 287299.025217391 278289.339450981 149073.064 136573.944142857 250166.580833334 340441.298787611 166163.490181818 271907.893897436 193186.155416666 298243.652297872 227030.86 214295.924 231439.160432432 246472.05510101 128988.879886792 173675.57265 100557.347916667 85893.6000000001 [141][M+1]+ 63 3 98 TRUE TRUE 1 score{0.9349}adduct{(M+H)+}name{Coniferol}labid{L0362} 1 score{0.8248}adduct{(M+H)+}name{Coniferol}labid{L0362} 1 1 Coniferol HMDB12915 Benzenoids C00590 458-35-5 1549095 0 - - 0 - -
M181T27 0.114860251867178 7.86769864171599e-06 0.00216450216450216 0.000106567434251907 0.00565386624040257 1 1 1 1.46256041888117 Sc:Vv 0.121415713791537 0.118316484527698 down 1786 M181T27 181.022022339175 181.021258859491 181.022624068801 27.3525 26.304 29.329 20 20 6694 20396.4428 6126.7828 10172.9947058824 9092.726 15159.2222222222 5949.21538461539 10565.51 7963.00615384616 10157.604 7909.34571428571 7835.58858823529 8523.68717647059 9965.93253333333 9348.34071428572 11709.8538461538 6126.28811764706 1832.3715 5707.548 11612.9795081967 6169.94057142857 2076.33150780201 1687.20089810689 2107.91942834854 2750.62537333171 839.995245252337 1011.27777393048 110 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (S)-dihydroorotate DI-H-OROTATE 3 (S)-Dihydroorotate;L-5-Carboxymethylhydantoin;Ibotenic C00337;C03703;C10600
M181T278 0.0519891641596209 5.39519630093165e-05 0.00216450216450216 0.000385132500971787 0.00565386624040257 1 1 1 1.83725574857627 Sc:Vv 0.576140333989868 0.0619777780844254 down 1785 M181T278 181.008308991384 181.006670444868 181.009338202053 278.209 276.412 279.957 14 14 5126 23054.5777777778 8125.77022976346 6130.35000000001 6120.70387499998 11627.9153571429 10022.86 15530.6055555555 9366.65728081597 4310.95916748047 6527.55291748047 4618.37148030599 2702.31966666666 5995.64000000002 4893.27149999999 9960.40697674418 2423.27222222221 1598.78857142859 8269.42099999996 10176.2395789474 6901.05000000003 4398.16302829319 2060.99304199219 526.27587890625 2494.45275878906 416.278125 762.0724609375 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M181T305 0.136707902985376 0.000111367544194976 0.00216450216450216 0.00063676692640896 0.00565386624040257 1 1 1 1.50579730670401 Sc:Vv 0.592260594957485 0.154987974670788 down 1778 M181T305 180.531846740453 180.529772165732 180.532822879028 304.55 302.843 308.187 15 15 2392 5520.74914285716 8887.89000000002 5681.58240000001 4875.40114285717 7386.0174407959 8365.98771428573 11659.3545882353 9903.43605263158 4279.76727272729 2778.58305664062 3510.44128214518 4764.98463157896 7433.79517647058 1841.73210797991 2432.67419999999 6671.01892743792 5286.06887999999 8236.93812561035 5370.82862500001 5292.13915384617 3441.54391666667 981.621433803013 0 2285.42351355919 538.589488438198 1713.62376098633 [138][M+2]+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M181T340 0.164297639322411 0.00230321164974832 0.00216450216450216 0.00637149632143317 0.00565386624040257 1 1 1 1.41707559202128 Sc:Vv 0.469460873541753 1.50987229947813e-08 down 1782 M181T340 180.984803408562 180.983708989307 180.987814644346 340.2695 330.682 344.374 18 16 2050 3008.42062143179 2148.57900000001 2743.56818181818 2263.72408185686 3340.06357894736 3053.86714285714 2374.68226666667 1122.53399999999 777.753200000009 731.392800000003 689.763599999992 1196.6292 1475.12444444445 1964.77760696411 3838.51928571429 3963.66666666667 3454.60923076924 722.568000000006 7998.65294117646 3634.46476190477 0 232.583423614502 3430.01168619792 559.93465750558 383.169322422573 1159.90832519531 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M181T38 4.06760924207147 8.10975484996344e-06 0.00216450216450216 0.000108842908414407 0.00565386624040257 1 1 1 1.0265786627306 Sc:Vv 0.248955372665945 0.212527733936606 up 1795 M181T38 181.085271880568 181.080513960942 181.086989309236 38.452 29.834 43.919 29 22 17191 8341.41 11915.4342352941 8986.23983333333 10364.4250690236 12611.6079797745 10043.4159375 27362.4286666667 30488.2281764706 29393.9089411765 46284.42 31244.0611764706 34864.784117647 50503.77115 29863.6 5760.37785714286 9148.67941935484 11712.375 6123.36705882353 3954.5625 6028.803 67749.5385945946 42497.1231764706 89426.5060402365 58812.6470588235 40062.6651816368 59806.425375 8 6 171 TRUE FALSE 0 0 1 0 - - - - - - 7 coniferyl alcohol;dihydroconiferyl aldehyde;conhydrinone;conhydrinone;tropine;hygrine;pseudotropine CONIFERYL-ALCOHOL;CPD-11530;CPD-9427;CPD-14512;TROPINE;CPD-7995;PSEUDOTROPINE 3 Coniferyl;U;Isopropylparaben C00590;C15475;C20343
M181T64 5.1900656537935 0.00223394379172836 0.00432900432900433 0.00622971469624059 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.09252819355306 Sc:Vv 0.332805585075308 0.181493958218336 up 1796 M181T64 181.085304378561 181.084390528971 181.085815289965 64.445 54.236 78.606 21 15 10804 23151.3814749037 19829.7579179244 12872.1151943864 18484.5566120663 12420.0697794268 51017.486440678 38245.491 34601.86136 34843.5113043478 57550.7472264151 53611.8224615385 64768.1380810811 31281.336 25840.3030588235 11683.9322341116 5248.95334879557 16225.7197810725 10276.0834361661 7391.62364069621 12205.3017474583 30126.7466190476 99649.62525 165445.714285714 130629.230769231 83003.25 37437.324 [M+CH3COO+2H]+ 120.061 48 5 198 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M182T120 0.253064476163304 0.0235532752972022 0.00432900432900433 0.0427933638802668 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.12263180826336 Sc:Vv 0.249193041722834 0.0754629302439389 down 1817 M182T120 182.080434011508 182.079738929393 182.081213864369 120.452 105.442 132.774 25 19 6835 80851.43625 34667.1722352942 149706.419867647 55256.2963548387 44242.5 31245.0773529412 29767.3831304348 50716.6854026101 47301.8355 56209.7290847457 50859.6138361151 66854.5914473684 61181.2783142857 35971.3108571429 30160.33125 34926.8463157895 63794.092060606 69245.3759538461 17328.5171012878 93605.0452077922 21159.1788330078 6496.19497222222 1144.6968 31880.1471699306 20695.3623681162 23240.0462757692 139 4 92 TRUE FALSE 1 score{0.8208}adduct{(M+NH4)+}name{Phenylpyruvate}labid{L0025} 0 1 1 Phenylpyruvate HMDB00205 Benzenoids C00166 156-06-9 997 9 N-hydroxy-L-phenylalanine;α-aminooxy-β-phenylpropanoate;2-coumarate;4-coumarate;caffealdehyde;3-hydroxy-trans-cinnamate;coumarinate;2-oxo-3-phenylpropanoate;enol-phenylpyruvate CPD-13029;CPD-7021;2-COUMARATE;COUMARATE;CPD-18120;CPD-10797;CPD-7418;PHENYL-PYRUVATE;ENOL-PHENYLPYRUVATE 18 L-Tyrosine;Tyrosine;L-threo-3-Phenylserine;3-Amino-3-(4-hydroxyphenyl)propanoate;D-Tyrosine;gamma-Hydroxy-3-pyridinebutanoate;N-Hydroxy-L-phenylalanine;3-Hydroxy-L-phenylalanine;(S)-beta-Tyrosine;Phenylpyruvate;4-Coumarate;trans-2-Hydroxycinnamate;2-Hydroxy-3-phenylpropenoate;cis-2-Hydroxycinnamate;cis-p-Coumarate;3-Oxo-3-phenylpropanoate;Caffeic;trans-3-Hydroxycinnamate C00082;C01536;C03290;C04368;C06420;C19579;C19712;C20807;C21308;C00166;C00811;C01772;C02763;C05838;C06738;C07114;C10945;C12621
M182T249 3.42291458539695 0.00019473732182054 0.00216450216450216 0.000961986005312643 0.00565386624040257 1 1 1 1.07333904481248 Sc:Vv 0.639009842147484 1.23486533176606e-08 up 1824 M182T249 182.127573920919 182.12236882543 182.128842225771 249.159 229.834 256.234 25 24 3879 5947.93799999999 7486.17975 7017.36567857142 5544.06588235293 6211.96941176471 6903.3 6512.70033333334 5865.66654545454 5590.94986363637 5671.21094736842 9024.70720000001 20407.7499674479 5746.1265 5637.67 7674.980625 5672.9440625 5917.54222222221 6778.84612499999 6106.23274999999 5861.26153846154 6589.04642857144 6051.45357142858 7541.6025 3979.23542857143 12095.8690828022 7262.15428571427 [M+H-H20]+ 199.133 68 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M182T258 0.28892786137549 9.33421941371762e-05 0.00216450216450216 0.00056422836836544 0.00565386624040257 1 1 1 1.08073165926672 Sc:Vv 0.317918914513657 0.286344833141847 down 1821 M182T258 182.090536556729 182.089834878293 182.091824349766 258.4575 247.624 276.565 30 26 8811 95178.5643209876 79869.4279310344 71673.8639062501 38325.3584999999 79913.5018474577 60652.424490196 57322.3302 51628.4868181818 54158.8558333334 60851.93472 19484.1186 45885.3505945946 27576.9856666666 43323.0719999999 51896.0371999999 49787.605 59496.3272156863 71173.7448125 42515.6278055556 38290.6065789474 19509.3757575758 21290.57268 25518.8108108108 21836.304 37852.1907619048 14031.9044545455 [141][M+2]+ 63 21 1309 TRUE TRUE 1 score{0.9994}adduct{(M+Na)+}name{Pargyline}labid{n00461} 0 1 1 Pargyline HMDB15563 Benzenoids C07414 555-57-7 4688 1 erythro-4-hydroxy-L-glutamate L-ERYTHRO-4-HYDROXY-GLUTAMATE 1 delta-Guanidinovaleric C13688
M182T27 0.0455029897761952 3.41787960346152e-05 0.00216450216450216 0.000285911395593691 0.00565386624040257 1 1 1 1.75545539984667 Sc:Vv 0.200351909289666 0.187716801172148 down 1808 M182T27 182.029324291176 182.022949193809 182.030470841796 27.133 25.704 39.628 21 19 7053 18107.3786111111 4590.5706 8325.39375 6927.74933333334 12353.1213 3295.27267231661 6746.28405405405 5059.62545454545 7860.9545625 5720.6678974359 3973.97609756098 5175.93308571428 5720.22771428571 5718.86315789473 7496.02007142857 3084.642 755.699999999999 3481.38 7293.95739130435 4719.71076923077 563.398744470933 722.692764043808 540.070697307587 538.693299293518 432.915914535522 587.690566062927 [M+H]+ 181.022 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M182T308 0.211222586221672 0.00117901221295011 0.00216450216450216 0.00376572849433698 0.00565386624040257 1 1 1 1.26879358771851 Sc:Vv 0.49141349863848 0.0734531412034842 down 1807 M182T308 182.033173174309 182.032497921579 182.034139729233 307.8435 297.309 320.935 42 26 51939 316689.242941177 382876.25625 224376.187588235 420954.586181818 589250.107254545 575916.759000001 442350.400421053 413939.771999999 245801.5092 260151.830777778 168589.309090909 436498.958823529 457358.3772 41207.4974999999 350639.7975 170086.138666667 315642.0652 474113.079787234 270199.422 253133.862526316 412965.504 146052.999529412 31291.1549999999 109687.255 21048.53635 45961.8696969697 [142][M]2+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M182T339 0.0224978802455991 0.00013168898623932 0.00216450216450216 0.000725523622875203 0.00565386624040257 1 1 1 2.09863776881464 Sc:Vv 0.494162022538832 4.58360085144641e-08 down 1804 M182T339 181.979524861414 181.977939398202 181.980657014543 338.8295 329.565 344.374 24 21 3196 8790.0670035226 10023.915 9456.51000000002 6855.18854166668 13021.4670454545 8548.61142857139 8558.52797142857 4293.07993749999 5720.90957142857 4857.545 2260.371 1343.034 4692.69230769231 3179.74591666666 12762.08 9066.01090909089 12907.7372903226 13760.1766666666 11903.6808333333 12225.5724444444 2002.38750000001 2700.55787499999 678.098701808764 2817.6781463623 138.357756241508 628.674764459783 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M182T360 0.133287474485292 8.17107771684486e-05 0.00216450216450216 0.000509641170912175 0.00565386624040257 1 1 1 1.3409758900903 Sc:Vv 0.258935892215454 0.112744802445221 down 1805 M182T360 182.000386048653 181.999093532874 182.002429753855 359.764 356.723 363.209 19 19 4433 3904.46933333335 4479.13799999998 6448.27553333331 7544.96470588236 3769.70384615383 5829.82124999998 4300.83266666669 4557.86974999999 2699.1315 3185.92 3284.372 2451.87900000001 2166.60888888888 2545.67107142857 7488.38 29348.9126086957 982.189090909089 2017.25999999999 5690.70600000002 1316.49111234225 898.431879679362 1588.6278116862 733.442733764648 379.435006277902 325.766906738281 1017.23891977163 51 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M182T373 0.0562414554275134 1.86129331450688e-06 0.00216450216450216 4.2363401360404e-05 0.00565386624040257 1 1 1 1.799377486095 Sc:Vv 0.164614735435911 0.131275782097955 down 1820 M182T373 182.091545143797 182.090356960524 182.09428065911 372.5235 370.231 374.225 20 20 9911 30535.3057894738 11858.1677222222 18820.6705882354 21389.676 34170.3188148148 41241.0289473683 15682.1920588235 12053.8853846154 15185.1414545454 13815.4305882352 11465.6561538461 12310.0421052632 17704.9589411764 16490.59675 8594.78625 3264.44123076923 8926.83294117649 13881.14 12163.7221290323 12941.0706666667 2296.15582275391 1081.46352386475 4022.52124633789 1041.49684715271 2415.57356770833 2205.45559895833 [M+CH3CN+H]+ 140.063 3 3 1047 TRUE TRUE 1 score{0.9989}adduct{(M+Na)+}name{Pargyline}labid{n00461} 0 1 1 Pargyline HMDB15563 Benzenoids C07414 555-57-7 4688 0 - - 2 5-Phenyl-1,3-pentadiyne;Norcapillene C17717;C17796
M182T391 9.63698504336996 0.000149917050104771 0.00216450216450216 0.000796824031682547 0.00565386624040257 1 1 1 1.59531130281118 Sc:Vv 0.146695816957106 0.0308870017144182 up 1811 M182T391 182.043737802776 182.043296716265 182.04489887007 391.222 388.228 392.904 14 14 5678 2308.44889692827 1993.12530008952 3060.46485137939 556.345958362926 2029.27767112038 1230.99890136719 6604.29624999998 6534.58162500001 7919.16523076925 8548.19500000004 9289.99259999999 9227.36682352944 7631.12400000001 8481.15717391302 3725.98765980114 1438.72729492188 3174.81221516927 2608.04503007369 1217.47524261475 3270.68701171875 16704.5758 21626.24 17090.395 17478.6615 19632.945625 20132.48 [M+H-H20]+ 199.05 26 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Clavulanic;Isoclavulanic C06662;C11833
M182T47 0.154887545381861 0.000259489102218438 0.00216450216450216 0.00118847424027354 0.00565386624040257 1 1 1 1.00808205921848 Sc:Vv 0.22619743155379 0.0882534916534055 down 1803 M182T47 181.962423037559 181.961066566224 181.963866792159 47.427 42.658 66.485 20 17 66370 7360.31104166667 19695.5468997955 10382.307 14887.1243362427 4860.12284210526 14792.6070607942 12794.8677948718 12719.8346206897 14804.6063846154 11116.9705263158 14875.224 18207.09525 19462.592 10426.8705357143 138434.621818182 413236.782 1263.3271875 5262.22834375 23742.9985714286 2435.81707894737 4221.38355316654 2414.76724327935 4061.53444544474 1866.65691170326 787.861008114285 1668.01883741526 [M+CH3CN+Na]+ 117.946 [M+CH3CN+H]+ 139.928 [M+H-H20]+ 198.977 89 1 107 TRUE FALSE 0 0 1 0 - - - - - - 1 vanadate CPD-4584 0 - -
M182T475 0.169458897911258 0.00364375973499054 0.0151515151515152 0.00912064790382879 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.20226129808639 Sc:Vv 0.282593546808996 0.143454380464076 down 1810 M182T475 182.043874581616 182.029892889104 182.044753620517 474.8905 467.682 478.805 14 14 2687 11449.52 1390.24571428571 9992.55005000002 9210.88172727272 6471.48421052629 11584.7346461539 7651.56324324325 4417.30712585449 5258.7671875 3864.57360679225 4260.96000000001 3627.79126137181 3467.78596898129 5768.20200000001 10193.457 3302.51396969697 5169.37400000001 7361.74428839433 1323.86313333334 4783.84235294116 2589.03834025065 2331.21635742187 2347.78153268914 1518.45838479435 2223.91272293894 2453.58056640625 [M+H]+ 181.041 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M182T55 0.049528292698654 0.000111633104137031 0.00216450216450216 0.000637740721739105 0.00565386624040257 1 1 1 1.54353026235838 Sc:Vv 0.202168109003013 0.0560854436178995 down 1809 M182T55 182.02986753811 182.028435623671 182.036937212847 54.516 52.48 68.927 19 18 66370 4989.87132504112 16426.6227272727 4810.6495513916 30255.8130416667 24356.4594871795 18658.2851612903 11049.5835416667 8894.66666666667 9410.44785714286 6904.521 6212.9375 8112.723375 11593.6894210526 9206.13413793103 2366.19529411765 394724.483509411 1253.80266666667 7799.604 2633.41988888889 3504.90625 2868.39261179957 2257.07420149304 2162.65571428382 2097.6121119449 529.582599999999 1849.20527140299 24 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M183T233 4.15104738533159 5.17693747033868e-08 0.00216450216450216 4.6299262916675e-06 0.00565386624040257 1 1 1 1.05229426187188 Sc:Vv 0.146817374369764 0.145500760849647 up 1841 M183T233 183.064650237133 183.060643164241 183.070535359674 233.152 218.514 241.862 18 17 9419 17435.4720662435 10480.7409941844 12989.4066467285 12319.5956171939 11031.6287064986 11861.9857894737 25558.002745098 33818.4019047619 25177.8746153846 31314.2541276596 32072.9505853658 32905.8685102041 22260.4293043478 28718.0434166667 14335.9203931536 11366.9191768871 13277.36 11125.2210495893 7927.30117647058 1341.91199999999 74048.7004814815 66841.2881666667 55749.0496153846 71222.2853333333 67251.6444444445 62649.4092816805 [M+K]+ 144.101 106 1 96 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Guanidinobutanamide C03078
M183T262 0.250166859162175 0.000910815589784638 0.00865800865800866 0.00308957267429255 0.0176845392272772 0.944444444444444 0.75 1 1.17773690314996 Sc:Vv 0.711436111157201 0.11997803625791 down 1839 M183T262 183.049384344743 183.048549308809 183.05030237533 262.007 259.714 263.529 21 21 17651 92257.5404545454 32667.182530721 19820.251 61377.4577777778 65960.3363913043 109652.585 42880.9184 22081.7753110139 26701.4890434783 21483.46408 28524.5653846154 73984.38516 113772.816 104031.594916667 112200.170086957 52751.7359999999 26832.806125 88190.7433333334 105399.844661547 35492.2595281186 29068.4888635254 29759.4836 21669.1063636364 81784.321851852 35520.5139523809 93507.1416585366 [M+K]+ 144.083 42 6 216 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M183T308_1 0.106926610732444 0.000349316033241306 0.00216450216450216 0.0014853195670228 0.00565386624040257 1 1 1 1.63965678069066 Sc:Vv 0.560904343193089 0.115614391831592 down 1827 M183T308_1 182.5348191253 182.534084439799 182.536311459441 307.857 296.002 319.536 33 22 9250 104265.446576923 50878.0166666666 73547.715652174 36766.1954210526 65967.7192500001 92460.1224489796 100910.592782609 64705.5164999999 37181.13945 46340.8772727273 22500.058 47395.2165517242 71378.7482391305 9751.81840567753 33158.3536874999 38658.040625 69674.2079999999 61591.7869565218 67132.3953488372 45989.7312000001 44598.1133157893 16611.7406451613 3915.068 19236.0581120082 3012.12083779612 8001.31684570312 [142][M+1]2+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M184T206 5.503572678839 0.000431062588273931 0.00216450216450216 0.00173383607606452 0.00565386624040257 1 1 1 1.29816238996741 Sc:Vv 0.242357295270733 0.245154358532625 up 1866 M184T206 184.072749297973 184.07232448261 184.073302840413 206.411 200.214 216.85 16 15 13759 9977.63847351074 8651.0957923658 8015.59050529234 10220.551178963 7248.58579363142 7768.43829563686 25136.38875 12544.1764705882 23875.662568191 32758.2515303089 30173.2663192749 24301.2788235294 25716.8386285714 25859.866074074 25350.5144117647 14571.9956234523 19411.8912 13272.93 18189.9724137931 46769.2711428571 123254.38683871 40229.385 62339.5756315789 93915.4197557237 25556.893125 62751.9162162163 [M+2K-H]+ 107.161 118 15 991 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M184T277_1 0.0881511246597426 0.000146973027025941 0.00216450216450216 0.000784088431828245 0.00565386624040257 1 1 1 1.685785437182 Sc:Vv 0.749978137601963 1.51275389214019e-08 down 1854 M184T277_1 183.550641416258 183.550077400385 183.551047067077 277.128 274.51 279.254 17 17 9227 75659.22 24625.9252173913 35346.2444210526 42272.3113333335 41995.1883636363 40241.1751904761 14486.849625 8711.37110834536 8661.36764526367 11845.6971428572 13453.11 26173.2854210527 35083.6351568049 52425.7578 45179.2939999999 41095.0774901961 13293.1650526316 43596.7759583333 44682.6799999999 38095.917 9651.33544921875 6081.80403019832 3333.2801361084 20764.4043511285 5467.44538292518 22405.5796363637 [144][M+1]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M184T277_2 0.136476569217811 4.38149786529158e-07 0.00216450216450216 1.60978970006979e-05 0.00565386624040257 1 1 1 1.51793645238736 Sc:Vv 0.764069751999912 0.152455314175986 down 1859 M184T277_2 184.048289581769 184.046488813888 184.050556404094 277.157 260.523 279.957 25 19 6835 44556.0977272726 15623.1085499999 22247.873368421 33414.8833881725 37974.5955555556 24944.4130434782 7476.19588235296 9316.63207477072 5349.32266666666 9414.94917647061 9553.1668235294 19811.1197272727 28434.2769230769 38547.1059428571 31945.9601199999 17508.6976190476 11369.4296470588 30345.3294117647 30363.8615416666 25489.7495217391 12377.28515625 9767.7785550631 8892.36092904898 21270.4151568627 9115.78756009615 16934.2295532227 [144][M+2]2+ 45 1 51 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M184T288 3.22286699176265 0.000974123970818482 0.00216450216450216 0.00324257517692891 0.00565386624040257 1 1 1 1.04375016763353 Sc:Vv 0.266978230875512 0.136092741734315 up 1871 M184T288 184.095746807747 184.093211294563 184.096536105857 287.773 273.955 294.343 18 13 3759 3509.22528366815 3607.40032958984 4547.27763061523 2937.80692987857 4663.11380004883 2427.39132835751 7729.67045454544 6227.10329328264 8701.36488000001 9559.78320000001 7949.26000000002 5996.35434782609 5518.92928571429 3856.86033333333 3372.36252746582 2416.93085714286 4183.98827107747 3338.23128662109 2491.94463239397 5476.05713195801 16884.4114285714 17170.443 4482.52092307693 10236.05 6231.89442857145 6644.45699999997 197 12 12 TRUE TRUE 0 0 1 0 - - - - - - 8 lathyrine;tryptamine;(1H-indol-3-ylmethyl)(methyl)amine;N-methylmyosmine;3-hydroxy-3-phenylpropanoate;melilotate;veratraldehyde;tropate LATHYRINE;TRYPTAMINE;CPD-8914;CPD-14091;CPD-12218;MELILOTATE;VERATRALDEHYDE;TROPATE 18 L-Adrenaline;L-Normetanephrine;Levonordefrin;Nordephrine;L-Carnitine;(S)-Carnitine;3-(2-Hydroxyphenyl)propanoate;Tropate;Phloretate;Veratraldehyde;3-Ethoxybenzoate;4-Hydroxyhydratropate;3-Methoxy-4-hydroxyphenylacetaldehyde;Phenyllactate;Paeonol;Apocynin;3-(3-Hydroxyphenyl)propanoic;Caffeyl C00788;C05589;C11768;C17925;C00318;C15025;C01198;C01456;C01744;C02201;C02363;C03080;C05581;C05607;C10712;C11380;C11457;C12206
M184T325 3.3722863400281 0.000954634541364537 0.00432900432900433 0.00319944079327904 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.01106164672758 Sc:Vv 0.335097729590077 0.0616792368191694 up 1855 M184T325 183.948152539899 183.946372681958 183.949138998692 324.726 323.637 327.453 14 14 1888 296.589609781901 587.561915079753 236.705078125 364.398193359375 378.713745117188 999.759033203125 2773.46471428571 2036.06966666665 2165.53199999997 1619.91333333334 1417.824 1460.48946533203 1480.65599999999 761.117400000006 2930.79399999998 3221.99181818182 2694.40285714289 1255.26666666667 658.416 5248.91111111108 1488.39599999998 0 0 0 0 0 149 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M184T360 0.0506101292085517 3.9051611695123e-06 0.00216450216450216 6.85268356268002e-05 0.00565386624040257 1 1 1 1.77354752078269 Sc:Vv 0.216699048434778 7.20788245408721e-09 down 1869 M184T360 184.093722366177 184.092654692649 184.097263796215 359.5895 356.804 380.695 30 26 31075 50639.7955555555 80239.2355555555 157628.505714285 38904.6636 33463.7325789473 36218.6111111111 37556.3855000001 24682.0039411764 23659.16625 26939.7231249999 24427.5200000001 19201.249375 25464.9375 18230.7481176471 44436.4687499999 26628.3227647059 21997.8926086957 77412.1020000001 43735.711764706 31226.5392352941 7172.17200000002 7562.64222222222 5416.14000000002 3480.01999999998 2472.484 5339.375 [M+Na]+ 161.105 12 11 12 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 L-Carnitine;(S)-Carnitine C00318;C15025
M184T41 37.4206351382827 0.000402991887081605 0.00216450216450216 0.00164684588683296 0.00565386624040257 1 1 1 2.16547317036427 Sc:Vv 0.140176647239695 6.78367373408588e-08 up 1863 M184T41 184.072524190476 184.063074158971 184.073297479445 41.24 37.888 62.637 27 25 593464 72563.4332903226 12127.7046153846 10894.72612 29219.2275759379 1402.77133333333 5108.02 62197.7139344262 50043.9620857143 41088.2506666667 49709.4792142857 59016.1201111111 49632.7539411765 46643.513125 40709.3045625 50045.9054545455 25539.5994482759 137837.048075758 79600.3900151515 53141.6874146342 55178.7646666667 427920.307258065 853978.025808511 1176085.07053333 705409.217130435 953211.4915 664709.219652174 [146][M]+ 10 9 1181 TRUE FALSE 1 score{0.9589}adduct{(M+H)+}name{Phosphorylcholine}labid{L0132} 1 score{0.9524}adduct{(M+H)+}name{Phosphorylcholine}labid{L0132} 1 1 Phosphorylcholine HMDB01565 Organonitrogen compounds C00588 3616-4-4 1014 2 4-guanidinobutyramide;isopentenyl phosphate 4-GUANIDO-BUTYRAMIDE;CPD-10818 6 4-Amino-2-hydroxylamino-6-nitrotoluene;Indole-3-ethanol;Boschniakine;4-Hydroxy-3-nitrosobenzamide;Isopentenyl;Dimethylallyl C16403;C00955;C09915;C12114;C20345;C21214
M185T276 0.105343252116228 3.10825134854275e-05 0.00216450216450216 0.000267537736720453 0.00565386624040257 1 1 1 1.58806364839662 Sc:Vv 0.64930551226507 0.290578601313161 down 1882 M185T276 185.028476682723 185.026048453922 185.029562832609 276.412 260.252 278.367 25 22 4784 33198.7121666667 12623.3285 17128.9521 27626.2665925926 21494.8369565218 24114.0193269231 9671.75529113924 3263.41223076922 6716.57115722656 9274.195078125 7848.93749999998 13390.4002727273 22735.4810869566 25105.0411111111 38095.9099041096 16410.0130526316 11813.8412 19882.2181739131 21275.2168695652 24021.96462 7767.7013168335 4229.86011764705 5417.94841666666 12462.9839130435 3112.87224211516 12710.5124210526 [M+Na]+ 162.041 45 1 30 TRUE TRUE 1 score{0.993}adduct{(M+K)+}name{L-Glutamine}labid{S0055} 0 1 1 L-Glutamine HMDB00641 Organic acids and derivatives C00064 56-85-9 5961 0 - - 0 - -
M185T298 0.0489609502582402 0.000244373039257756 0.00216450216450216 0.00113785893962513 0.00565386624040257 1 1 1 1.73385315543301 Sc:Vv 0.779050774265259 1.39223136670288e-07 down 1880 M185T298 184.537250806962 184.536400167573 184.541141930755 297.7085 296.724 302.673 16 16 8139 3602.59900000001 705.977737426758 1612.50534057617 5053.46990624999 5991.69818181815 24350.95 17102.7248 11198.8495714286 4106.08312499997 2123.74145454546 1381.33748557351 7734.52799999995 9998.84469230772 2169.2808005593 6833.41111111113 2350.72000000002 3333.84999999999 5213.27538461539 23044.17825 2468.90875244141 830.250054931641 0 217.967840021307 185.646767356179 402.218561345881 1467.1463 53 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M185T302 0.14815942522357 4.17669063812539e-05 0.00216450216450216 0.000327150911608529 0.00565386624040257 1 1 1 1.42961672559748 Sc:Vv 0.149363521077189 0.109992777617336 down 1896 M185T302 185.106719776268 185.103845206097 185.111234117625 302.337 299.551 308.501 14 14 4784 3774.232 6487.13200000004 5713.05500000001 7881.140625 8892.90520858765 12089.6751251221 3776.43437499999 3949.4528503418 4504.28464508057 4607.78635660807 3221.56833333335 3395.20000000001 3859.24865722656 4709.60000000001 5237.65844444443 4719.38399999999 3572.08277130127 5878.6863899231 4116.26833333332 5165.50760904948 2375.59172712054 2492.53486633301 1292.16 1004.841 2315.85333333332 800.045999999996 17 2 80 TRUE TRUE 2 score{0.9043}adduct{(M+CH3CN+Na)+}name{Benzeneethanamine}labid{n00179};score{0.8301}adduct{(M+Na)+}name{Nicotine}labid{n00485} 0 1 2 Benzeneethanamine;Nicotine HMDB12275;HMDB14330 Benzenoids;Alkaloids and derivatives C05332;C16150 64-04-0;1954-11-5 1001;942 0 - - 5 Withasomnine;Benzidine;Diquat;2,4'-Diphenyldiamine;Carbazole C10625;C16444;C18577;C19411;C08060
M185T325 0.206665004863714 0.00642147603457951 0.00432900432900433 0.0144492428207754 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.34052209857341 Sc:Vv 0.145153994651381 2.70764681542693e-08 down 1881 M185T325 184.943018179469 184.942237462586 184.943878720621 325.449 323.98 330.005 22 22 7613 3926.68545454545 3823.87774999998 4597.582 4010.19111111111 3785.6 3053.27000000003 8495.7114545454 7328.03049999998 7944.33199999993 8823.78599999996 7863.15935294119 7737.22666666667 7829.46899999999 4960.22062500001 11217.5255 11392.8935 12443.0188235294 4538.42666666667 3897.03750000002 15602.796 5345.45500000001 841.625454545451 91.59130859375 173.21796875 342.362387084961 248.635170676491 [M+Na]+ 161.95 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M186T263 0.120097720175466 5.81109435430083e-10 0.00216450216450216 3.36359181620272e-07 0.00565386624040257 1 1 1 1.57081647318243 Sc:Vv 0.30201985045437 5.55143004349008e-09 down 1909 M186T263 186.075681617064 186.075007876294 186.076371105778 262.645 245.555 263.861 29 26 35067 218055.440322581 226918.80696 243237.847888889 251725.340769231 270448.042519999 223603.98144 153859.8 162144.571333333 176656.0446 164581.256653846 145251.1725 150452.148 268978.661115789 276988.945978495 181083.710375 171978.59 212594.2973 210358.488111111 227094.56 238690.029558139 107403.2505 80575.2004 83874.8969600001 87390.2814814817 77268.6027272727 62883.7762 [M+H-2H2O]+ 221.09 19 8 157 TRUE TRUE 1 score{0.8176}adduct{(M+CH3CN+Na)+}name{Erythritol}labid{L0435} 0 1 1 Erythritol HMDB02994 Organooxygen compounds C00503 149-32-6 222285 5 N-acetyl-α-D-glucosamine;N-acetyl-β-D-glucosamine;N-acetyl-α-D-galactosamine;8-(methylthio)octyl-thiohydroximate;2-amino-6-acetyl-3,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-4-one CPD-12541;N-ACETYL-D-GLUCOSAMINE;CPD-3604;CPDQT-414;A-PYRIMIDODIAZEPINE 14 N-Acetyl-D-glucosamine;N-Acetyl-D-mannosamine;N-Acetyl-D-galactosamine;N-Acetylhexosamine;N-Acetyl-D-hexosamine;N-Acetyl-beta-D-glucosamine;N-Acetyl-beta-D-galactosamine;N-Acetyl-alpha-D-glucosamine;N-Acetyl-L-altrosamine;N-Acetyl-D-allosamine;N-Acetyl-D-gulosamine;N-Acetyl-L-idosamine;N-Acetyl-D-talosamine;Pyrimidodiazepine C00140;C00645;C01132;C02711;C03136;C03878;C05021;C20328;C21036;C21039;C21049;C21052;C21061;C02587
M186T280 0.327009544572696 4.91024776799308e-05 0.00216450216450216 0.000362169278596578 0.00565386624040257 1 1 1 1.04816253276406 Sc:Vv 0.224475172269968 0.0225788519528875 down 1914 M186T280 186.075560190501 186.074726911212 186.076301679948 280.443 277.921 282.11 17 17 15379 90598.2999999998 100755.444 122727.462903226 88673.1246923076 104581.243571429 90354.1364814814 37813.9990526315 60299.7457231794 69061.2002068966 82037.8838709679 80787.8309677418 63963.5958620689 60983.2648757408 72469.5835963658 90663.3728275862 60032.702625 93221.3943568638 83087.676923077 74549.2442932129 109641.029940005 50614.3387857143 42524.3450666667 23826.8841867158 46732.1436332934 28562.2871170044 39071.9731707317 [M+H-H20]+ 203.08 126 6 157 TRUE TRUE 1 score{0.8176}adduct{(M+CH3CN+Na)+}name{Erythritol}labid{L0435} 0 1 1 Erythritol HMDB02994 Organooxygen compounds C00503 149-32-6 222285 0 - - 2 N2-Acetyl-L-aminoadipate;(5-Phenyl-1,2,4-triazol-3-yl)urea C12986;C15383
M186T35 15.5910060339962 0.00180597505225113 0.00865800865800866 0.00524376960465818 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.63485444442132 Sc:Vv 0.969600090577966 5.70290193534858e-08 up 1925 M186T35 186.148138964651 186.14656674821 186.149671656861 34.876 31.231 40.122 19 19 41309 6070.08675 23080.1513703346 14831.0113953488 4785.50333333333 6018.28042105263 3760.17426829268 12826.6506382979 5549.87723076923 4500.452 7956.5205 12410.9907945205 38792.0916891427 5059.03125 7049.03814583333 15045.4872238806 22475.78304 6504.31741935484 7481.54 6463.6416 6361.27058823529 2602.6 34302.2950166861 87529.2036739349 24200.4008898735 46351.423578677 47724.6637679013 [M+H-2H2O]+ 221.163 34 1 187 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M186T389 3.07612335661893 0.00751069556544705 0.00216450216450216 0.0164438077770877 0.00565386624040257 1 1 1 1.02806632528658 Sc:Vv 0.31787217894223 0.219741638229172 up 1907 M186T389 186.038444357061 186.033964997323 186.041131451156 389.259 379.368 408.147 25 21 4957 2420.99063110352 766.146954545456 2143.78326416016 5433.4426153846 6378.99200000002 5717.36466666668 4922.34266666668 11081.339375 11092.5216842105 9759.49842857141 10947.832952381 10844.2086666667 15793.1861904762 15692.871440678 4651.03649047852 8869.85142857142 3663.63367857143 2123.32642873128 4317.28547903208 2781.22799999998 19229.3526315789 24426.9031578947 21309.8661904762 22715.276 25348.9124999999 23393.0011764706 [M+K]+ 147.082 95 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M186T408 0.247098962995852 0.00215456682291849 0.00432900432900433 0.00605720758896526 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.18144410194684 Sc:Vv 0.426727020937586 0.0341142645774028 down 1905 M186T408 186.006501978841 186.005238539364 186.019271474652 407.727 399.353 410.568 25 25 16113 40167.0400000001 30264.3180000001 10295.28 39246.2337142857 47183.6637500001 38555.0825625 67537.5784 61217.5164705885 45177.7443529411 33669.838 31470.0688235294 42565.1664705884 46539.0076666667 7808.0933333333 31872.5784705882 33199.8525000002 49150.6647058822 29964.5151666666 35988.812125 36052.9881111111 39368.96 11584.89 5579.28000000001 6323.74363636367 2045.31730753581 1299.70000000001 [148][M]+ 16 2 98 TRUE FALSE 0 0 1 0 - - - - - - 1 3-sulfopyruvate CPD-380 2 L-Serine;3-Sulfopyruvate C02703;C05528
M186T510 7.00568824858527 1.36187789236208e-06 0.00216450216450216 3.42128170523526e-05 0.00565386624040257 1 1 1 1.37969804048381 Sc:Vv 0.105194514821242 3.47667316992556e-08 up 1906 M186T510 186.033572798946 186.028313584399 186.042015289648 509.851 487.427 514.787 29 26 7227 3693.61620000002 8350.55599999992 5812.46319999998 7204.24913333338 5383.59466666669 5197.32266666665 31791.9079756098 35818.2310344828 38933.8027272727 36482.1946666666 32659.036521739 29560.882952381 29391.2598181819 30595.7175517243 7635.65222857143 5431.21874999997 9250.90614285715 6942.99299999999 3771.9339230769 7087.3083 67592.9824 80901.4212328768 35919.1200000002 77509.598 39787.7783103448 42664.5679411765 [M+H-H20]+ 203.034 90 2 68 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M187T197 4.21061055595496 1.53869408557869e-07 0.00216450216450216 8.60226824668742e-06 0.00565386624040257 1 1 1 1.02368275350792 Sc:Vv 0.242025543204197 0.113453013192584 up 1948 M187T197 187.085739272693 187.077830346668 187.087029836776 197.307 180.33 199.71 13 13 8885 8700.20809936523 5987.95684623718 6246.91530334473 5562.34235680622 8936.06302824474 8596.04726964777 10632.1100357143 12446.0228571429 10709.692 12163.481 10906.993882353 19856.0646260579 13466.954475 11607.43053125 7599.10589466924 5780.67193603516 7049.07879486084 5446.05646623884 505.599999999998 7406.20581054688 32943.4892 35023.9844444444 31531.4685217392 48055.8928181818 31808.623 38884.0355368221 [M+CH3CN+Na]+ 123.07 [M+CH3CN+H]+ 145.052 116 11 114 TRUE TRUE 1 score{0.9155}adduct{(M+CH3COO+2H)+}name{5-Amino-4-carbamoylimidazole (AICA)}labid{L0421} 0 1 1 5-Amino-4-carbamoylimidazole (AICA) HMDB03192 Organoheterocyclic compounds C04051 360-97-4 9679 2 indole-3-carboxaldehyde;8-hydroxyquinoline INDOLE-3-CARBOXALDEHYDE;8-HYDROXYQUINOLINE 7 3-Methyleneoxindole;Isocarbostyril;Quinolin-2-ol;4-Hydroxyquinoline;2(1H)-Quinolinone;Indole-3-carboxaldehyde;8-Hydroxyquinoline C02796;C06324;C06338;C06343;C06415;C08493;C19434
M187T209 0.197950729635644 0.00313930289895731 0.00865800865800866 0.00810087425993336 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.18956029942475 Sc:Vv 0.593449101368528 0.0725391493950598 down 1929 M187T209 186.990370057983 186.988982348246 186.991723222336 209.4395 204.047 213.483 18 18 2739 1624.09 1958.412 517.368288675944 2546.96 3354.17981818182 4950.27466666666 7979.41653846155 6157.4684 2933.92355555557 2353.60363636363 1582.9375 5060.72690000001 4819.60666666668 954.367241492638 6362.85466666668 3688.75714285713 9018.59062500003 4057.59375 6880.72842105262 4615.12133333335 1003.10477956136 577.81564839681 207.449256310096 1689.42320251465 198.486988612584 412.226023747371 203 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M187T247 53.7792480906697 0.00814958662183798 0.00432900432900433 0.0175774518277287 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.42922922045024 Sc:Vv 0.541715653091747 2.71573290693975e-08 up 1947 M187T247 187.078078592592 187.077681137281 187.080005925739 246.944 226.543 249.712 15 13 37667 240496.104 268158.024076923 124407.735 226377.650352941 221053.817142857 218586.786818182 130665.452 109997.66425 123257.742251189 102078.903839111 106374.729363181 205377.316447382 727.537999999997 208857.382324219 165479.089878082 155340.661768133 319598.245402018 235870.535727273 242475.604388889 211392.5625 173103.403377533 150954.048 73046.8353173828 139879.209523809 104892.536883884 93921.5864674495 [M+H]+ 186.068 94 9 78 TRUE TRUE 0 0 1 0 - - - - - - 3 3,5-dihydroxybiphenyl;2,2'-dihydroxybiphenyl;biphenyl-2,3-diol CPD-8991;CPD-14144;BIPHENYL-23-DIOL 9 Biphenyl-2,3-diol;2,2'-Dihydroxybiphenyl;(+/-)-trans-Acenaphthene-1,2-diol;Eutypine;Chimaphylin;1-Naphthylacetic;4,4'-Dihydroxybiphenyl;3,5-Dihydroxybiphenyl;5-Methyl-1-naphthoate C02526;C03209;C04167;C08448;C10310;C13014;C14297;C19750;C20803
M187T278 0.0984576717727009 7.68463000105243e-06 0.00216450216450216 0.000105178341003927 0.00565386624040257 1 1 1 1.57375330353451 Sc:Vv 0.216267799946444 0.18195878791587 down 1943 M187T278 187.078144489777 187.077526825761 187.078693367588 277.737 276.014 279.254 19 19 46691 352802.406785715 226826.610666667 344095.21 261576.834166667 294218.268666667 212350.062214286 105452.485384615 72190.6611923075 53229.84075 91294.3277142857 79447.8034855769 65007.8957307693 86889.3230769233 99567.1195999999 186331.153269231 140273.017090909 155291.828222222 189786.1584 136326.514666666 387376.704 52276.7688809908 49914.3615999999 47210.5007019043 68250.7461863551 19920.8956473214 36082.8322912146 [M+H-2H2O]+ 222.088 45 13 105 TRUE TRUE 0 0 1 0 - - - - - - 2 coniferyl acetate;D,L-cyclohexanephosphinothricin CPD-9875;CPD0-1246 5 Apiole;Dillapiole;Diethyl;Diglycidyl;Coniferyl C10429;C10449;C14175;C19228;C20225
M187T296 0.226171769589864 4.23214556398551e-05 0.00216450216450216 0.000329737146426625 0.00565386624040257 1 1 1 1.29030044438316 Sc:Vv 0.208492363841061 0.0102402430037283 down 1946 M187T296 187.078203740087 187.077578467921 187.078836413764 296.3495 295.392 297.865 14 14 29793 184779.826666666 171836.171052632 173844.24 118045.542 150240.551939011 97358.1573944092 70781.5049411765 56881.1555555557 51819.1666666666 51677.7814366958 56775.32 80727.7650000001 86356.7140588235 73139.0482352941 84003.3508461538 73178.4749999999 73107.0720717486 90617.5709599999 80761.8628124998 128815.028271843 104662.505757051 57243.7493934631 30037.8373448989 30192.7366275787 55008.0728827582 42651.4987894694 53 8 62 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M187T397 0.208077300350291 2.73122225556092e-05 0.00216450216450216 0.00024179954863426 0.00565386624040257 1 1 1 1.23866434107006 Sc:Vv 0.465160036695955 0.210625177511626 down 1942 M187T397 187.078315654909 187.076500842797 187.079467052531 396.8145 393.857 407.117 24 23 5468 20630.9612903226 26295.0835 27202.3495652174 10619.0425 16530.3345666667 20469.179032258 7182.66621052632 12000.63475 6974.54084210526 8686.23211111113 11832.2476956522 13708.6294444444 13319.04 23897.9552542373 25361.72 10523.0106666667 35826.8790400001 17115.643 18769.395 15600.444 13321.2339473684 9392.95625000001 5389.29066666667 10056.400265901 9682.78159441267 11143.41099621 18 20 83 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M187T41 3.82397451926448 8.46393553326297e-05 0.00216450216450216 0.000523736149157859 0.00565386624040257 1 1 1 1.1816478354173 Sc:Vv 0.311445682823897 2.25172060947662e-08 up 1953 M187T41 187.111374530596 187.109533205884 187.116354893469 41.3565 30.218 47.687 34 26 8694 10489.9665 16761.8884382022 11843.8887777778 10100.8616818182 17136.9807096774 10514.8527826087 20710.5436415094 14547.60175 15163.0294117647 12542.0401333333 15037.5746666667 29974.5853793103 16335.075 20533.813875 6390.6762962963 16513.6983333333 14172.6207 7384.00542857143 13104.8206716418 12540.154 40282.4866315789 49836.0708076923 38227.0474285714 49318.4817272727 48728.9901333333 29267.9375555556 10 4 125 TRUE TRUE 1 score{0.9005}adduct{(M+H)+}name{Ala-Pro}labid{n00680} 0 1 1 Ala-Pro - Organic acids and derivatives - - - 0 - - 0 - -
M187T445 0.232882830266045 0.00941128960539718 0.00216450216450216 0.0197692570824825 0.00565386624040257 1 1 1 1.22890500404048 Sc:Vv 0.296669330187668 0.212935971436744 down 1962 M187T445 187.15449149881 187.153091331541 187.155246317728 444.853 443.069 446.749 13 13 1709 8191.58580000001 3826.18957519531 6401.15666666669 8698.21913043479 8799.48782608695 6421.82823529412 965.351333333338 1631.309625 2054.78742857143 1632.64 2786.5610332489 2132.718 2460.82224273682 1815.34531537224 2930.41772460938 1770.17380981445 5055.915 3975.45847058822 1750.36236213235 5341.71231250002 214.989395141602 0 0 0 0 0 28 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Propanoylagmatine C02581
M187T464 11.1728065846012 7.60591857925524e-06 0.00216450216450216 0.000104588052323162 0.00565386624040257 1 1 1 1.43903143602362 Sc:Vv 0.350920778932139 0.25832383609526 up 1930 M187T464 186.990613372199 186.989822275815 186.991490427498 463.513 446.566 484.825 17 17 6295 1257.38525390625 3199.6063125 1331.89487457275 2621.24919891357 4133.0352083842 3072.8657142857 12889.5768 24836.198939394 19712.5492916667 22093.5844827587 14079.7407058824 19041.5349666667 8610.30157142854 10009.7678333334 2267.17992857143 1000.56110229492 695.896078745524 2050.29232533773 2160.2210744222 423.963134765625 27509.5333333334 35397.8920952381 18593.1261111112 37776.3024 20226.852 17608.65525 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M187T509 3.91942741029988 0.000268761337894207 0.00216450216450216 0.00121812916330848 0.00565386624040257 1 1 1 1.08136865078502 Sc:Vv 0.188192053265563 0.170550267551982 up 1933 M187T509 187.0173672107 187.015586613319 187.018788822785 509.093 499.414 516.232 19 18 2392 2702.34153681216 1506.1542 3082.76726616753 2648.84362792969 1016.27049999999 3618.8254477761 9412.1140869565 9048.43533333336 10623.1706521739 8854.015 5512.41999999999 9398.42686486484 8131.30273333334 6638.03814285717 939.693142857136 2876.78629999575 1742.48271428572 2980.28897094727 2296.27691359747 3790.94614301409 17745.84 17397.3013043478 7086.99805555551 11361.8840526316 6635.09793617023 8272.25699999999 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Chlorophenoxyacetate C07088
M187T55 0.0494092941833769 0.000218365042201174 0.00216450216450216 0.00104959844691709 0.00565386624040257 1 1 1 1.73037749190455 Sc:Vv 0.337524878881794 3.55482008215037e-08 down 1931 M187T55 187.016386306416 187.014762394037 187.017087223645 55.227 40.137 66.778 27 18 4784 7029.81256060606 15417.14864 4887.93857142857 62651.2205538462 29507.49555 22042.5761864407 5694.696 15051.3528 12045.1491206242 9201.49210638298 8141.73184 5359.50818181818 9039.40293103448 10049.8455 2045.94719148936 2175.98075408936 15054.5911153846 5150.32483333333 22188.6896538462 2413.22542493484 1231.55847614369 1748.60611886689 8006.74783954105 2062.97917048136 1103.51364135742 671.4008 [M+Na]+ 164.023 24 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M188T212 5.10600021211339 7.53566589167005e-06 0.00216450216450216 0.000104407263734174 0.00565386624040257 1 1 1 1.26568410679347 Sc:Vv 0.154182124518311 0.144948468791612 up 1969 M188T212 188.036952773343 188.036200151058 188.037879197379 211.639 203.774 225.001 35 26 14695 6583.7030625 3160.05899999999 3677.484375 5409.16285714285 3728.19950000001 5169.05742857143 15553.8425 20876.8521111111 14672.754 21079.8127894737 21630.163125 18493.232 18483.2108064516 21716.7475789473 6810.24128571429 6158.96499999999 4754.77894736843 5386.5 4373.3375 9402.72914285715 45343.609125 37426.2265 18537.1866666666 40867.1422941177 40273.827736842 22193.7519375 [M+H]+ 187.032 152 3 73 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M188T27 0.0397122332820653 5.88845741314933e-05 0.00216450216450216 0.000407718455868061 0.00565386624040257 1 1 1 1.73194975199162 Sc:Vv 0.276548008191293 0.272957946439036 down 1965 M188T27 187.949298899457 187.948442815586 187.951679492049 26.82 25.752 28.599 15 15 872 3147.76 431.053 1179.87 686.924999999999 1515.94714285714 236.159001350403 922.944 850.961333333334 1007.751875 538.988166666667 1272.705 900.246666666667 557.828928629557 920.525714285714 1560.74375 499.193242073059 171.459075927734 192.113119942801 1069.536 646.777 33.2732813698905 0 27.4596061706543 20.4665827069964 32.9784934997559 57.584077835083 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M188T274 0.170674838149347 0.00136775085678527 0.00865800865800866 0.00423286307534205 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.31989515683487 Sc:Vv 0.258846903648682 0.0498697570633984 down 1972 M188T274 188.069832404919 188.069169524161 188.070810449739 274.385 272.714 278.088 26 26 1363319 1530573.67666667 1380032.36775 1532881.27526315 5455717.1808 2377979.67105263 3636537.29931579 1662052.56631579 1448210.79131579 1707581.59785 2734360.54421053 2294250.105 1433329.35210526 1560668.95326316 2132878.47333334 1791637.50549999 1703087.91777778 2821182.80265001 2074407.1127 1093212.57526315 3530045.42789474 392486.906368422 560651.299999999 183197.083043478 2078637.6592 189800.6313 425882.938444445 [153][M]+ 15 26 2699 TRUE FALSE 0 0 1 0 - - - - - - 4 deethylatrazine;3-indoleacrylate;nornicotine;3,4,-dihydroxybutylphosphonate CPD-801;CPD-11578;CPD-2748;CPD0-2099 13 Deethylatrazine;3-Indoleacrylate;L-Phenylalanine;Phenylalanine;D-Phenylalanine;Benzocaine;Tricaine;Metolcarb;4-Hydroxy-1-(3-pyridinyl)-1-butanone;5-(3-Pyridyl)-2-hydroxytetrahydrofuran;L-beta-Phenylalanine;D-beta-Phenylalanine;Triethanolamine C06559;C21283;C00079;C02057;C02265;C07527;C18090;C18747;C19565;C19578;C20487;C20488;C06771
M188T278 0.0669544089611016 0.00092034904285914 0.00216450216450216 0.0031174139144036 0.00565386624040257 1 1 1 1.67783301713591 Sc:Vv 0.79236136917462 2.54306708588563e-07 down 1966 M188T278 187.981018487703 187.977612736323 187.983254586993 277.657 265.303 279.254 15 14 10252 38130.28 4857.41714285713 6299.80384615385 5965.70000000001 24402.3436363638 15299.3640769231 23756.508 4929.04080000001 3246.52794494629 5180.57200622559 5909.28255615234 5475.66159057617 7996.36730957031 7293.07562934028 5732.79525 1417.49333333333 3701.37600000003 11202.408 5326.51615384615 10910.7988181818 2644.01240234375 1418.42028808594 362.589130108173 5065.65672607422 208.299982244318 2372.31595126065 [M+Na]+ 164.994 [M+Na]+ 164.994 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M188T304 0.129601503729885 0.000763616483816422 0.00216450216450216 0.00269720334387482 0.00565386624040257 1 1 1 1.48832166811448 Sc:Vv 0.664438876264253 0.252926517101495 down 1964 M188T304 187.540738374861 187.539509725233 187.544052259828 304.174 302.737 307.465 15 15 3076 5100.942 6564.7445602417 3547.00377777779 3522.70363636365 4014.88255555556 5091.86550000001 8056.3513846154 7753.25119999997 1858.94800000001 2432.18199744591 1407.03009033203 6038.37268750001 4919.57924325126 1160.14575664814 3336.35374999999 1554.8 3637.40000000001 5281.79843374399 5174.11792857143 6964.1111111111 3079.75254545455 508.140563964844 231.88290640024 1261.88736979167 257.36329298753 888.907562255859 [M+H]+ 186.538 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M188T321 3.81282180318043 0.00177713868567392 0.00216450216450216 0.00517686311384249 0.00565386624040257 1 1 1 1.09775125424585 Sc:Vv 0.344582767186826 0.0584136558363561 up 1982 M188T321 188.090797003543 188.082399787211 188.091831700092 320.914 308.046 323.744 18 17 44960 25642.1365885417 50739.9565551758 49603.1931544713 8492.14445454547 31691.2498779297 31613.8962554932 13540.484 29774.1881379311 40707.743375 31591.1873529411 40765.9945 23797.34875 19635.153 35911.2645333334 28906.7247070313 20408.3100455148 38759.4461538461 28360.6816951207 36292.1316353934 8031.08900000003 62883.2195714285 126716.24375 131150.364444444 101330.32 162228 110335.552 [149][M+1]+ 25 5 130 TRUE FALSE 0 0 1 0 - - - - - - 1 N-dimethylethanolamine phosphate CPD-5441 12 6-Acetamido-3-oxohexanoate;6-Acetamido-2-oxohexanoate;N-(3-(S)-Hydroxybutyryl)homoserine;N2-Acetyl-L-aminoadipate;N-(3-Hydroxybutanoyl)-L-homoserine;3,4-Dihydroxyphenylethyleneglycol;1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate;cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate;1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate;2-Hydroxy-6-oxo-octa-2,4-dienoate;Penicillic;Penicillic C03682;C05548;C11842;C12988;C21195;C05576;C06720;C06729;C06731;C07123;C16804;C19495
M188T33 174.831419600933 2.45470245693816e-08 0.00216450216450216 3.11688073056796e-06 0.00565386624040257 1 1 1 2.44999234815481 Sc:Vv 2.1612429796206 3.24778887698569e-08 up 1974 M188T33 188.072709973462 188.068670751039 188.074414544411 33.3845 31.742 38.046 16 16 60817 10725.0384615385 3773.70127272727 4743.94283333333 4629.43738461538 15533.0842857143 8121.1134 5324.82654545454 4451.737 3953.69938461538 2834.28857142857 4882.98 106157.064331055 2418.91255555555 3954.28693333333 1624.76388888889 93571.5843939781 134508.517408371 8175.78616666667 1764.102 134999.742145538 112349.202021122 86814.0745627663 60465.6479973793 96739.3985878337 85468.8725974343 45697.3140397505 [M+Na]+ 165.081 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 S-methyl-L-methionine CPD-397 0 - -
M188T353 0.160232754165722 0.00465720147988765 0.00216450216450216 0.0111177091977744 0.00565386624040257 1 1 1 1.41471813882197 Sc:Vv 0.692978523097227 0.228606485332084 down 1968 M188T353 188.021842997138 188.019630906969 188.024560811851 353.325 350.133 356.439 17 17 2401 4561.63615384615 4069.80000000002 1962.213 4610.52428571428 3871.52777777777 6819.32894736842 9011.08073076922 7170.6923076923 2465.00977777778 1543.79714285714 2624.01195526123 3905.36363636364 5862.29230769232 571.001416015625 7762.77166666667 5813.553425 7631.05999999998 7372.14083333332 11643.4362857143 9126.77000427246 185.900691731771 0 0 0 0 100.345723470052 [M+CH3COO+2H]+ 126.996 49 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M189T204 4.70814408158767 4.60340425209257e-05 0.00216450216450216 0.000346710676245894 0.00565386624040257 1 1 1 1.19038500594766 Sc:Vv 0.248428009515292 0.11695683144607 up 2012 M189T204 189.090280769054 189.089463976221 189.091394284064 203.61 199.666 213.279 15 14 9227 10296.0152307692 10194.3434881395 20842.2697479248 6592.49392903646 7286.02493755634 8841.03598726713 17457.2425454545 16301.5197 21147.5 32714.1987333333 29150.2725641026 28956.4891836735 26987.3733333334 26629.1975781476 11775.6971709153 5552.0069157527 12668.8216315375 5268.70410714286 4163.39148770846 10971.2746810913 37691.4210769231 36826.7752173913 74248.47755 39883.7541522217 62097.5198636364 75191.4455 40 20 359 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 cis-2,3-Dihydro-2,3-dihydroxybiphenyl;Butylidenephthalide;Crimidine C06589;C16924;C19138
M189T274 0.178425625998028 0.00190974644495255 0.00865800865800866 0.00549642324438362 0.0176845392272772 0.944444444444444 0.75 1 1.27572004222441 Sc:Vv 0.265714209847839 0.0345879052142695 down 2007 M189T274 189.073268751989 189.067376522328 189.073995870856 274.351 260.864 277.458 27 26 214173 206326.552421053 187641.786473683 221881.324545455 830592.078105263 334294.552941177 549053.213947369 219499.194631579 205874.91868421 227566.89405 369426.815722223 339918.215555555 203784.03631579 205128.576 280115.109473683 231120.726684211 247176.026842105 384636.461611111 286106.61911111 147829.723777777 506797.371789474 53804.9420555557 78903.7442352939 26809.1877647059 271958.841555555 22458.1042222222 60283.3860588236 [153][M+1]+ 15 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 formylaminopyrimidine CPD-13577 1 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine C19872
M189T357 0.269428111429652 0.00454858967400141 0.00216450216450216 0.0109049283844279 0.00565386624040257 1 1 1 1.12598814760334 Sc:Vv 0.120598139597395 0.0806425715650828 down 2020 M189T357 189.122594267697 189.121549867857 189.124779939079 356.8265 351.592 366.282 24 22 13289 12429.5976875 13669.1929411764 17252.08 18394.9342105263 25544.8062777779 18093.0168181818 12252.6635294117 12812.4706666667 10254.8670833333 10431.3277777778 11515.0551176471 12893.75 14589.3917894736 13024.063 11633.6336842105 7463.72249999999 15543.36 13313.0116666667 42645.585882353 15094.5182777778 14782.047368421 6454.79375665838 6479.5495300293 1314.13309679533 7475.73282663446 6470.44333333334 134 1 121 TRUE TRUE 5 score{0.9983}adduct{(M+H)+}name{Glycyl-L-leucine}labid{L0125};score{0.9948}adduct{(M+H)+}name{Gly-Leu}labid{n00690};score{0.9927}adduct{(M+H)+}name{Ile-Gly}labid{n00700};score{0.9884}adduct{(M+H)+}name{Gly-Ile}labid{n00698};score{0.8231}adduct{(M+H)+}name{Leu-Gly}labid{n00696} 0 1 5 Glycyl-L-leucine;Gly-Leu;Ile-Gly;Gly-Ile;Leu-Gly HMDB00759;-;-;-;- Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives C02155;-;-;-;- 869-19-2;-;-;-;- 92843;-;-;-;- 0 - - 6 Glycyl-leucine;N6-Acetyl-L-lysine;6-Acetamido-3-aminohexanoate;N2-Acetyl-L-lysine;Crotanecine;N-Butyryl-L-homoserine C02155;C02727;C03846;C12989;C10284;C11837
M189T368 0.179124111801289 0.0119321063207127 0.00432900432900433 0.0240751285417228 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.19836194804927 Sc:Vv 0.384713213485806 0.0994742576819526 down 1998 M189T368 189.002881019699 189.001240485226 189.004586946472 367.574 364.881 368.913 17 17 7810 2263.09125000001 4313.21833333335 3497.2005 11721.2414285714 4117.54444444443 6087.13007146662 5702.78041666664 5791.97727272727 6373.92770385742 2788.60999999999 2594.71428571429 3696.76363636366 4291.69517211914 2047.41625000001 11161.2477777778 24403.4184705882 11598.42375 3707.70222222224 9781.13141666669 1512.37599999998 2455.545 3915.40363636363 1947.28344726562 88.4878817471591 829.027954101562 1306.62370605469 [M+Na]+ 166.014 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M189T380_1 0.246047953299154 9.94302177065737e-05 0.00216450216450216 0.000588620880954777 0.00565386624040257 1 1 1 1.09045112813876 Sc:Vv 0.184033013249676 0.161517799705957 down 2018 M189T380_1 189.097411422607 189.096052939432 189.098667515847 380.233 378.166 381.894 16 16 6151 8587.90800000002 17615.6695963542 21022.0652499999 18926.5334211077 21877.6991468157 21525.6388895671 8283.12247058826 6490.97600000001 6604.70044444441 6895.17680000001 5207.63500000004 9299.07588235296 8859.26470588235 7397.42999999999 18427.6219047619 29099.51 16385.1775490897 9332.35108 23577.7499999999 6858.46090909086 7633.48533412388 8126.49425615583 6275.675 3095.52957763672 9215.24608067104 6453.20786830357 [M+CH3COO+2H]+ 128.062 23 8 427 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Naphthalene;Azulene C00829;C13392
M189T380_2 0.209410895233455 6.51045427185102e-08 0.00216450216450216 5.27885592235534e-06 0.00565386624040257 1 1 1 1.34486945734908 Sc:Vv 0.134649820965738 2.46898551870952e-08 down 2021 M189T380_2 189.122617637266 189.120666691138 189.123487885438 380.119 377.397 396.845 25 23 6456 20171.41 18857.2027368421 25129.152631579 17070.56 21173.2343750001 20463.9479411765 11679.2725 11398.3036363637 11495.596 14444.030625 12242.08625 11690.5182352941 15288.215625 10446.8123076923 11007.5454666667 14231.387 14476.1078 14154.8400000001 22465.87541468 14360.2 7633.48533412388 7311.41606249998 7773.71428571428 10475.2157142857 6520.27200000001 6653.54164835612 [M+K]+ 150.154 [M+H]+ 188.118 23 2 87 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M189T39 2.9246634472147 0.00965476787415635 0.00432900432900433 0.0202013002129305 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.04158982062825 Sc:Vv 0.547032774258215 0.150481975241075 up 2034 M189T39 189.163164259029 189.162180826533 189.164188404229 38.564 30.795 54.236 20 17 7778 13564.440010563 13575.5082315717 10529.7863643101 2030.378 3357.908 5896.7855 15936.03125 19389.7949090909 11771.4028888889 19537.9147826087 14193.2084210526 9260.34375 12158.099375 38670.3428619284 14040.2571046675 11365.7973158865 11084.0528894663 6255.77209090909 13299.3447494507 8221.18087679148 56935.5043333333 64656.6209134615 39288.1065 45995.6770285714 58949.2355454545 54758.592 [M+H]+ 188.147 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M189T40_1 0.109262860497119 0.000250556830613367 0.00216450216450216 0.0011574839518748 0.00565386624040257 1 1 1 1.3369120593928 Sc:Vv 0.0898758341826784 0.0881002569718853 down 1996 M189T40_1 188.945040985783 188.944043870274 188.945977149689 40.37 37.782 63.317 32 25 154042 188927.914285714 172427.828641026 251703.201818182 127714.515 80643.8478 48386.0888235294 181554.9255 197338.952529412 188711.41725 203204.338235294 178519.955294118 183824.453125 209333.782 150944.95 70594 340738.716648649 32292.2237391304 18877.8625 477749.429045455 59621.583 4415.6281736162 31077.9023809524 22598.5711111111 13142.0846086956 16057.5295263158 29978.2314 10 10 309 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Asparagusate C01892
M189T408 0.252934780993121 0.00534237858546014 0.00216450216450216 0.0123935171723076 0.00565386624040257 1 1 1 1.08240949849492 Sc:Vv 0.0987720657725436 0.0978714706967675 down 2010 M189T408 189.086531593136 189.084993819467 189.092452940718 408.092 390.028 411.158 31 24 12600 24005.7153000001 13021.4715 18241.0525 48107.4052631579 52722.2579999999 27859.1514923077 23492.409 25606.2133684211 28636.6873684211 23439.1764705883 29956.9816530613 26950.6184210526 25245.5666666667 26572.2144999999 36911.3005000001 45419.417 38842.02 26241.8933333333 50346.8065714286 34299.8782105263 21146.489 17555.3235 7668.12989178826 2830.18857142858 11362.2922837999 3013.97307692308 [M+H]+ 188.072 16 1 100 TRUE FALSE 3 score{0.9541}adduct{(M+H)+}name{N-Acetylglutamine}labid{S0265};score{0.9532}adduct{(M+H)+}name{alpha-N-Acetyl-L-glutamine}labid{S0066};score{0.9518}adduct{(M+CH3CN+H)+}name{L-Glutamate}labid{S0056} 0 1 3 N-Acetylglutamine;alpha-N-Acetyl-L-glutamine;L-Glutamate HMDB06029;HMDB06029;HMDB00148 Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives -;-;C00025 2490-97-3;2490-97-3;56-86-0 25561;25561;33032 0 - - 0 - -
M189T418 0.0691347002341312 0.000310570425861228 0.00216450216450216 0.00135688461421422 0.00565386624040257 1 1 1 1.72819942915544 Sc:Vv 0.466915013322864 0.061040361574473 down 1997 M189T418 188.969959507084 188.968484981069 188.970771550189 417.8 414.326 428.959 23 22 7177 25208.6921052631 17615 15762.4873043478 22585.663125 22512.4666666667 14983.1470588235 38736.5707368421 36136.6728333333 20351.51235 18956.8140909091 14102.37 23102.6931578948 28896.0281818181 5150.91176470586 26404.123 32567.9467083333 27647.1238235293 23043.3885263158 20275.0004117647 23810.0704736842 3534.95181818184 1990.78114013672 1315.71798706055 3166.10999999998 1396.57232666016 135.983001708984 [M+K]+ 150.008 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M189T505 0.0925761969530299 0.000274085382712568 0.00216450216450216 0.0012341715222335 0.00565386624040257 1 1 1 1.55707082045118 Sc:Vv 0.105535019764318 6.31868724534796e-08 down 2029 M189T505 189.13425678936 189.13342528826 189.134693768905 505.034 499.785 520.119 29 26 347144 1422577.981125 1526625.88314286 1646970.61714286 2185536.621 1591693.201875 1922395.44743478 1330201.36114286 1509022.37244898 1302014.551875 1209455.26666667 1463148.15559184 1426494.07388889 1111991.71381818 1454187.84155555 1238432.81876667 1275168.35862069 1978256.67072 1311499.31878788 963698.794444443 2334334.96644444 299345.443043479 277310.670360001 71728.5744 64403.2275 77941.2809200001 67946.7648275862 [158][M]+ [M+NH4]+ 171.099 84 23 418 TRUE FALSE 1 score{0.9988}adduct{(M+H)+}name{L-N.gamma.-Monomethylarginine}labid{n00701} 1 score{0.9988}adduct{(M+H)+}name{L-N.gamma.-Monomethylarginine}labid{n00701} 1 1 L-N.gamma.-Monomethylarginine - - - - - 1 8-amino-7-oxononanoate 8-AMINO-7-OXONONANOATE 2 Homoarginine;N(omega)-Methyl-L-arginine C01924;C03884
M189T524 0.203465061278378 0.002087869030965 0.00216450216450216 0.0059092624451265 0.00565386624040257 1 1 1 1.30194125229318 Sc:Vv 0.0718055982639572 2.87167729805631e-09 down 2033 M189T524 189.159483658037 189.158789733294 189.159764884051 523.964 522.093 532.356 25 25 359498 1916554.60765517 1703511.7865 2488171.37370733 1962352.09230769 2379022.40169231 1804562.59919999 1811490.4535 2005115.60464286 2092366.2695122 1998258.79522222 1804672.12175 1831977.95847222 2073984.45004545 1718353.89 3011625.98493443 2526375.28363637 1931279.53836364 1910723.72546511 1418109.8932 3720977.6674737 1214222.25009836 1224026.03513333 219041.991666666 424501.222836734 160308.300637638 729434.50123077 [159][M]+ 83 25 1776 TRUE FALSE 1 score{0.9809}adduct{(M+H)+}name{N6,N6,N6-Trimethyl-L-lysine}labid{L0190} 1 score{0.9802}adduct{(M+H)+}name{N6,N6,N6-Trimethyl-L-lysine}labid{L0190} 1 1 N6,N6,N6-Trimethyl-L-lysine HMDB01325 Organic acids and derivatives C03793 19253-88-4 440120 0 - - 3 7,8-Diaminononanoate;N6,N6,N6-Trimethyl-L-lysine;Propamocarb C01037;C03793;C18885
M189T60 0.0629939540982606 0.00160931917633618 0.00432900432900433 0.00479128021174586 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.51756161232799 Sc:Vv 0.52283768527565 0.153593664493264 down 2004 M189T60 189.032185991199 189.031451956397 189.03320961113 60.365 46.226 66.93 23 18 9051 10442.936557377 18422.57625 9839.34976 27176.2378333333 32941.1368 2392.35333333334 17779.534765625 7568.51296551724 9672.55024 7305.61842424243 5386.50118181818 18021.1136901408 21209.852 7042.01763157894 10888.7774747961 35186.1182404654 18699.4315714286 6963.97302439024 36983.889278481 3009.37505865097 1223.252368927 1887.29414563301 2795.69411764706 1115.6720123291 2379.1571821733 3200.93711533657 48 2 131 TRUE FALSE 2 score{0.9767}adduct{(M+K)+}name{3-Methylphenylacetic acid}labid{S0077};score{0.8955}adduct{(M+K)+}name{3-Phenylpropanoic acid}labid{S0197} 0 1 2 3-Methylphenylacetic acid;3-Phenylpropanoic acid HMDB02222;HMDB00764 Benzenoids;Phenylpropanoids and polyketides -;C05629 621-36-3;501-52-0 12121;107 5 1-fluoro-2,4-dinitrobenzene;4-coumaryl alcohol;3-phenylpropanoate;(2E,4E,6E)-4-methylocta-2,4,6-trienedial;benzyl acetate CPD-8983;COUMARYL-ALCOHOL;3-PHENYLPROPIONATE;CPD-13370;CPD-6501 10 Tetranorbiotin;Tolylacetate;4-Coumaryl;Phenylpropanoate;p-Hydroxypropiophenone;Benzyl;4-Hydroxydihydrocinnamaldehyde;4-Vinylguaiacol;Phenyl;(2E,4E,6E)-4-Methylocta-2,4,6-trienedial C20385;C01963;C02646;C05629;C13342;C15513;C16706;C17883;C19291;C20697
M190T242 0.0994374069430201 0.000116760042238977 0.00216450216450216 0.000660610113861239 0.00565386624040257 1 1 1 1.51765898529734 Sc:Vv 0.513820721914061 2.06182837564508e-08 down 2042 M190T242 190.011707372551 190.010722731136 190.012490673035 242.084 241.46 249.159 22 21 9219 10334.3733181818 12747.5314814815 20621.216 35866.3812 64898.6096923076 32498.419 2917.99395833334 8816.34809523809 9688.58366666667 9515.30700000001 9059.5779047619 7256.07066666667 7185.70599999999 18963.8435365854 9214.99716666667 10983.9402272727 5649.18895721436 17676.99 12938.414 8003.76521739131 2040.11516601562 3266.65638334855 6377.21739130435 2910.43544660296 11794.305 6831.16 [M+K]+ 151.049 65 2 51 TRUE TRUE 0 0 1 0 - - - - - - 2 guanine;isoguanine GUANINE;CPD0-2461 1 Guanine C00242
M190T260 5.03045020143497 0.0104195989326322 0.025974025974026 0.0215220001143634 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.07786169958287 Sc:Vv 0.183350634867519 0.0445958817729156 up 2057 M190T260 190.096666806645 190.094962253559 190.097448009817 259.594 252.841 263.191 19 18 12645 2671.315875 3260.565 12687.9943710327 14292.7524 6313.23844829359 1668.83080000001 31073.2644 36115.5402857143 43157.9383636363 37826.7561904762 40791.5801428571 25022.7031428571 30693.8142702703 40336.8954545454 11166.6265136719 15251.4326396741 6260.52701483833 6542.67064144737 5626.53625488281 6235.23754882812 11752.7905882353 26140.1808648649 92695.1533076922 97043.4012413791 15404.8392727273 40558.8345 [M+H]+ 189.095 42 4 121 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M190T274 0.223935600956067 0.00173855020658578 0.0151515151515152 0.00508587578472978 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.12263807712328 Sc:Vv 0.272821252653303 0.0821301792827964 down 2049 M190T274 190.075822330077 190.074642068904 190.076760019835 274.0535 272.312 279.987 24 24 21988 19123.1208947369 19124.318 21198.2846666666 78807.6139999998 28379.8681818183 53004.9309999999 18102.14 16493.3333076922 19184.1589333334 32080.2069285715 28706.23 21380.7826875001 20157.6456000001 29906.2749999999 23993.408 21727.95975 34930.9357894737 27551.5519999999 16067.1429230769 44675.6958333333 6667.4 8730.45146666663 5249.38577450023 25127.31 3796.89046702665 7762.39499999999 [153][M+2]+ 15 12 144 TRUE TRUE 0 0 1 0 - - - - - - 1 β-2-thienyl-D,L-Alanine CPD0-1558 0 - -
M190T298_2 0.0612687748727022 7.03731048636902e-05 0.00216450216450216 0.000460164957665409 0.00565386624040257 1 1 1 1.70457705691742 Sc:Vv 0.294343100493188 0.0381679341379813 down 2046 M190T298_2 190.048729375062 190.045547786779 190.049454437166 297.681 295.272 303.382 15 15 15609 15571.8766956522 47250.56 53890.5795454546 26010.8282352941 87091.4298571429 18738.1953333334 18114.1701764706 16614.2123333333 11387.0131764706 8497.176 7649.03666666664 9911.88753846155 14251.0462105263 10823.121696921 21449.0481244255 58236.5395094928 9538.85179407456 16613.385882353 17575.8676452637 13656.2608283548 4742.74138327206 3175.16524887085 10813.1379123264 6287.93792724609 1576.75 8713.77522786458 [M+K]+ 151.09 [M+H-H20]+ 207.061 53 3 90 TRUE TRUE 1 score{0.9084}adduct{(M+CH3CN+Na)+}name{1,2,3-Benzenetriol}labid{n00212} 0 1 1 1,2,3-Benzenetriol HMDB13674 Benzenoids C01108 87-66-1 1057 0 - - 0 - -
M190T326 0.31280792628769 0.000493380367878831 0.00216450216450216 0.00192534333685111 0.00565386624040257 1 1 1 1.01566494035077 Sc:Vv 0.249142960805641 0.104232773501946 down 2039 M190T326 189.966027667261 189.965045392673 189.972103377276 326.328 308.352 329.644 20 19 3336 7856.32492857143 3701.75999999999 4828.561 4226.92053222656 3238.31454545454 9176.35600000002 3403.92335714286 3225.15375 3943.53066666669 3349.03575 4396.00576470589 4000.64210526317 4863.1406875 6065.73333333333 5550.25066666667 6605.17392857142 3577.26928710938 5388.07167053223 10580.0325082632 4694.43823242188 1656.905 2179.19739786784 3929.74976470589 2222.40488888888 4397.98333333334 3737.10756 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M190T370 0.205347425030952 4.69666344196046e-06 0.00216450216450216 7.74901138418473e-05 0.00565386624040257 1 1 1 1.26920191950343 Sc:Vv 0.139994468564727 0.13961455659362 down 2065 M190T370 190.142872893634 190.14192426026 190.143446841901 369.6505 366.206 383.953 28 26 11128 54437.743888889 59423.0362068966 68829.1205555555 27708.0114705883 60083.3505263158 53149.8423333332 24359.4309999999 29170.24759375 19108.32 23674.8666666667 18874.7399999999 20635.3888888889 25010.65335 21231.9625 33227.4034285716 14281.3155294117 39134.0693333334 47502.0533333334 29955.4339666666 47568.2011 13275.5331428572 12769.3125 18779.0384736842 9556.84888888889 18483.57 12573.7822222222 [M+H]+ 189.138 3 4 58 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M190T505 0.102932736797809 0.00022326372813741 0.00216450216450216 0.00106660367806239 0.00565386624040257 1 1 1 1.56927470213321 Sc:Vv 0.113327335609156 0.10085630578357 down 2067 M190T505 190.137244935021 190.133046776864 190.137837155845 504.862 498.688 523.585 27 25 27876 118578.736521739 134041.11 148553.978333333 195963.519 144995.74782353 161341.383318181 119550.477142858 117979.604333333 132138.4435 105474.413333333 125792.944820513 131473.805 96860.1049090911 102604.15 134084.871527778 108032.918965517 170929.89408 115059.108125 87424.5814285713 208405.67542029 48059.2020000001 25239.6885000001 7907.08500000002 19850.5826190476 8549.23259190151 7213.41670588235 [158][M+1]+ 84 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M190T524 0.224021474150735 0.000946807471922511 0.00216450216450216 0.00318501157293075 0.00565386624040257 1 1 1 1.23044547492994 Sc:Vv 0.0917894698590788 0.0900339430801094 down 2070 M190T524 190.162574371705 190.162197174951 190.162967825533 524.0195 521.526 534.907 24 24 40064 224720.391257142 193849.368888889 292175.667170212 208382.325589744 242293.732875 220219.158071428 198334.696874999 226911.966666666 244773.926153846 217634.437894737 242192.10825 197139.44331579 237883.02745238 224940.705208333 206911.427357143 266616.197347827 218968.603625 200537.098421053 161333.059882353 402892.57725 134324.225929824 64835.177947998 55830.0708571429 91569.5550895522 19971.3387547543 60018.8827123288 [159][M+1]+ 83 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M191T263 0.117214864079543 1.99174280764206e-05 0.00216450216450216 0.000193528266028494 0.00565386624040257 1 1 1 1.54606673079746 Sc:Vv 0.773980016609541 0.163310308270214 down 2078 M191T263 191.038539077346 191.037983083456 191.03877652128 262.5525 248.305 263.393 16 15 62097 195009.550970459 96766.3569285713 59539.58159729 103911.400779724 165890.076434782 265313.17973077 364586.118583333 376174.392083333 266531.919109756 69744.3465570303 64633.6453326416 215862.36408 566279.759765432 22047.6361177885 205308.742624999 164817.038538462 129691.621538462 187170.588 267520.803115385 105936.514541667 163775.689269231 38070.4024952856 35406.7384448242 40602.9673264821 14735.2582348633 22566.3785204206 [M+H]+ 190.036 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Nitroquinoline C03474
M191T278 0.0611950231409884 0.000365307808801618 0.00216450216450216 0.00153664540539557 0.00565386624040257 1 1 1 1.86460038634178 Sc:Vv 0.686178412347607 0.159096939274973 down 2079 M191T278 191.038454280839 191.038130733747 191.038729168253 277.788 276.805 278.85 13 13 85898 574588.662736373 272523.567619049 375371.87453497 297020.260227273 459737.754166666 445036.112249201 530149.55975 374093.106666667 123523.294482422 159093.594 110913.095636364 205142.20631475 277466.660582109 39589.8756276006 350028.458000001 220908.54647619 262141.43473913 397117.578333334 331841.639826086 496857.834583333 163800.496447368 32331.8780024602 8484.24865157516 32812.685546875 4939.19731309679 15525.8515795898 [161][M]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M191T310 0.322160235229652 0.00612062974402563 0.00865800865800866 0.0138705173285484 0.0176845392272772 0.944444444444444 0.804166666666667 1 1.08928908577917 Sc:Vv 0.685360829273007 0.057368352718933 down 2077 M191T310 191.038459396051 191.038207303318 191.038898395731 310.315 296.632 319.957 39 26 196573 3130644.85488 1036676.43529412 1950252.08034783 951500.666 1061250.247625 2577393.695 3099477.62810959 2481586.89525 959744.38673684 694660.096666664 637056.819842106 1946307.95341072 1114135.26916667 326116.108301887 1514030.46994286 1194492.51672414 1213334.74526316 1269613.58261111 1010690.58875 1005657.65055555 1486260.75836842 649282.859612904 135560.855769231 510333.672631579 112599.907451613 205720.68 [M+H]+ 190.034 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M191T326 0.221342597895381 0.000162813317299519 0.00216450216450216 0.000844746765882809 0.00565386624040257 1 1 1 1.31042015914322 Sc:Vv 0.125044097535553 0.0726649240333299 down 2075 M191T326 190.950109108486 190.94910231102 190.957955505149 326.102 307.952 330.695 27 26 8830 29114.2736842105 21159.9675 30259.2368124999 23131.9250000001 26392.2268484849 18268.5221052632 18027.4922698413 13849.7067692308 14878.6326666666 13808.16 15565.9133333333 12272.4814666666 12075.9920666667 14814.0184615385 15119.2818461538 14597.4871428571 9170.21538461542 13752.9562499999 12721.3341666667 18946.4353333333 12915.6892857143 9499.97208695654 3189.65785714287 5770.12961538463 6589.05000000001 5739.23069230767 [M+H-2H2O]+ 225.965 47 8 17 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M191T335 0.274008172083782 0.00178231730150973 0.00216450216450216 0.00518809222922751 0.00565386624040257 1 1 1 1.07854860489407 Sc:Vv 0.253574606359099 0.218051529615233 down 2073 M191T335 190.890171776676 190.889511931404 190.890851764194 334.8005 322.251 341.193 42 26 11099 38439.2580000001 20936.5904999999 74135.3416774192 79418.8638157895 100519.745454546 36624.4222222223 38741.4934545455 61241.7542647059 36245.955652174 34317.1368095238 37725.5709999999 43428.302857143 36556.2184210528 59860.9292424242 25205.0534210526 42822.4542105265 47477.1844324325 27319.7960000001 24380.2842857143 34705.92 14712.48 25403.782 32779.2043589743 17473.8065 34527.8195121951 21604.5702727273 [M+Na]+ 167.902 78 2 23 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M191T380 5.43423259166369 0.0145993175253471 0.025974025974026 0.0284839323175417 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.00821872503871 Sc:Vv 0.0618883394136438 4.80127929502321e-09 up 2086 M191T380 191.102134502262 191.100989464726 191.103479170188 379.776 358.19 382.494 28 26 86340 6302.23 12610.7936470588 14127.7212222222 35034.4445294116 28328.745 23038.298 126222.680833333 113662.961210526 106062.057111111 114486.593333333 113464.884705882 100839.813176471 121350.185 108447.802333333 16901.7105263158 16753.338 24134.816 14934.468 31416.4762500001 27238.325 420170.482105263 305957.510736842 30471.6153888889 67405.1631578948 46309.9147368422 161191.87065 [M+NH4]+ 173.073 97 12 137 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tris(1-aziridinyl)phosphine C19543
M191T40_1 0.0431770196481607 8.70072869969778e-05 0.00216450216450216 0.000534174764085362 0.00565386624040257 1 1 1 1.73561299801399 Sc:Vv 0.330814186130565 7.15641773750672e-08 down 2074 M191T40_1 190.940818983063 190.939273661315 190.941903894833 40.137 37.308 50.463 25 20 22976 16465.479 15401.1892941177 34165.0956315789 23966.2299285714 13634.07 7183.96933922401 19952.790375 28830.1928181818 24041.1678181818 35380.486 26815.4307692308 27510.9725 49642.0404545455 20882.348 10158.583 50531.9370285714 5056.256075 2739.11814293495 45083.430952381 3185.568 396.169200897217 1991.86160014226 3412.186125 1329.27319335938 1626.63428571429 3011.14578564962 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3-sulfinopyruvate 3-SULFINYL-PYRUVATE 1 3-Sulfinylpyruvate C05527
M191T428 3.30809629562863 0.00420413938267512 0.00216450216450216 0.0102608950861526 0.00565386624040257 1 1 1 1.01743952203657 Sc:Vv 0.411222349170638 2.8807519773869e-08 up 2081 M191T428 191.065631246851 191.063855863433 191.066329521149 427.935 419.796 437.709 23 19 6107 8272.78079927885 8016.12204223633 12579.5119018555 2816.86200000001 3319.56307692308 3712.80000000001 15339.0522972973 6245.59124999999 6249.45779999999 8737.99569230768 13101.15 17178.2121533203 16506.8193244934 7294.36257142861 8755.21206665039 4521.44463157893 7787.53559999999 2941.56384615385 6539.8784390963 5017.21325000001 19414.3400000001 34295.2331428571 11181.6357428571 10533.7635 7871.52500000004 21367.4204782609 [M+Na]+ 168.083 108 2 69 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M191T506 0.284947988358924 0.0066017629329418 0.00216450216450216 0.0147701097626255 0.00565386624040257 1 1 1 1.14679269715974 Sc:Vv 0.0995878760794954 0.0453636629591425 down 2090 M191T506 191.138573090228 191.135170030634 191.140372817273 506.054 502.301 532.741 25 24 3691 12745.8578076923 14177.6738235294 13538.7386111111 18910.1478571429 13654.5696 15909.92865 11950.1800588235 12144.8965384616 13378.3107954545 12256.896140625 11405.4188888889 11373.9782608696 11205.9939047619 14201.5247500001 14211.983884058 11110.7794736842 16757.8626086957 16296.1692592593 11009.2485 18554.207804878 7485.58646874999 1348.34699999999 2827.14131249999 2680.57625 10924.7729756673 11671.3762606107 [158][M+2]+ 84 2 43 TRUE FALSE 0 0 1 0 - - - - - - 1 (2S,3R)-capreo-mycidine 5 CPD-15414 2 N-Acetyl-L-leucine;Swainsonine C02710;C10173
M191T509 12.4188518979059 1.71584263286081e-06 0.00216450216450216 4.06485356237047e-05 0.00565386624040257 1 1 1 1.63583128641499 Sc:Vv 0.524313901018591 8.30763772043114e-08 up 2076 M191T509 190.955761336683 190.954749486237 190.957493126349 509.124 501.97 514.375 18 17 6835 1495.57399615119 2609.83625139509 1886.05957612537 1030.263671875 2341.3766031901 2639.88250000002 1577.78550000001 21408.7536363636 21181.246 20754.1565263159 19355.9315789473 13526.2635789473 4807.46250000001 14557.2216363637 2633.74549560547 1932.14885714285 3040.19437499999 1744.83880000002 2129.74287683824 2270.17655181885 5567.67869565215 8517.95266666664 18104.0000000001 8770.22876470587 24683.526 24117.9103200001 [M+K]+ 151.998 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Oxidized;3-Mercapto-2-mercaptomethylpropanoate;4,5-cis-Dihydroxy-1,2-dithiacyclohexane C01119;C04371;C06484
M191T525 0.290221254362159 0.00739656515056589 0.00216450216450216 0.0162423265736278 0.00565386624040257 1 1 1 1.10745881115339 Sc:Vv 0.173608720015354 0.0416062808830337 down 2094 M191T525 191.164360784739 191.162329631545 191.16618516315 524.834 521.145 547.154 27 24 4784 18929.885 22380.0512500001 23916.4880000001 15755.4943428571 29060.5957446809 24143.3612820513 17097.1200000001 18071.8198235293 22906.6561176472 25054.0385789474 24385.7168823529 24363.6305454546 19301.81364 16781.5032 36435.1101739132 17840.0440833332 16806.155652174 23440.5017234043 13414.0799999999 41779.1206666667 13660.1411538461 13740.3158983051 1769.41309090909 2686.46886786099 1464.89599999999 3889.25501360212 [159][M+2]+ 83 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M192T262 0.22618770040896 0.000480835702845291 0.00216450216450216 0.00189132999610307 0.00565386624040257 1 1 1 1.24149898271631 Sc:Vv 0.754726935650519 0.0835296540451528 down 2103 M192T262 192.054949574633 192.054251741359 192.055713461669 262.183 260.933 264.139 22 22 46609 236666.267428571 67334.8804615384 61816.93848 142725.321416855 176585.5305 265949.622956522 103592.005681818 55673.1861538461 60695.3867930537 59475.0162499999 61219.6687037037 196686 304991.914956522 270960.504923077 284634.657750001 127506.453521739 65147.1638275862 211418.105217392 287540.957511597 82328.32176 74843.64 52735.4013913044 66497.7806561279 180662.53656 138418.331127273 190788.49116 [M+CH3CN+Na]+ 128.037 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M192T277 0.0715339238108697 2.99564630786281e-05 0.00216450216450216 0.000261080901716405 0.00565386624040257 1 1 1 1.73619704679968 Sc:Vv 0.762711429276408 0.240471585375569 down 2102 M192T277 192.054999631159 192.054388560162 192.055984923205 277.207 270.167 278.613 25 25 84087 664319.554080002 246934.575000001 307906.602666667 398930.091578947 452574.554347827 392319.541666666 143537.504 68942.9600000001 90011.0232142858 122927.928 113207.94 223762.26 376550.441166667 487415.51556 434957.771039999 266981.6375 132494.201863636 435323.217166666 709747.934746269 355312.036869565 83868.6719999999 69365.3125 53726.0002 198567.912857143 43435.0887993707 182864.928272728 [163][M]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M192T278 0.0537799347404324 0.000737125528296006 0.00216450216450216 0.00262776981084783 0.00565386624040257 1 1 1 1.92002485870672 Sc:Vv 0.606678021923441 0.152937635847825 down 2097 M192T278 191.539946639358 191.539687894225 191.541038339171 278.136 262.645 279.026 15 13 12303 93553.9057777779 43735.5254736843 61906.516909091 46688.4568636365 71188.3432432432 67330.3524444443 76607.1265714286 56395.5615999999 21193.4042019314 27431.2450702374 17076.029102032 34393.2648046875 44240.5152000001 8999.44976425171 52741.4294615386 37876.8771705627 43726.7110977173 59728.284 53760.081047619 75904.449375 24772.4286170373 4203.83604148582 1451.8675264631 5923.71587626139 368.219264439174 2664.50688171387 [161][M+1]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M192T311 0.360528732086958 0.00908823469994952 0.00216450216450216 0.0192038776720536 0.00565386624040257 1 1 1 1.00813799912412 Sc:Vv 0.690769927971781 0.0443099051968765 down 2096 M192T311 191.540293521952 191.539322688706 191.541117240801 311.14 295.392 320.196 41 26 29690 374719.176019608 155239.66875 102729.596 141058.579647059 173944.888333334 359414.2 452624.304313725 219906.38117647 153103.36 93561.070764706 85994.399117647 303025.799980769 301044.95322 20524.1449285713 246355.357148936 192621.546090909 168959.210526316 180168.050588235 146108.629333333 149695.192705882 340134.3 94516.8867037037 19623.7326923077 80794.8327272729 18458.1645769231 26996.6015 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M192T318 0.197096861454461 3.05459885096155e-05 0.00216450216450216 0.000264065578608493 0.00565386624040257 1 1 1 1.28901696424902 Sc:Vv 0.606314277528274 0.296616392094088 down 2107 M192T318 192.054795735904 192.05430892157 192.055445274095 317.726 307.332 320.935 33 25 46497 241352.296956522 272924.018 139837.16555 231300.055555556 398400.824949153 247852.512727274 107021.955 40271.9818408673 122256.8775 79759.4352941177 86619.3247058821 142845.134444445 187700.816944444 289314.264705882 269647.587607143 197594.137433333 174587.156892857 222687.36 322227.78128 225147.408032787 84715.356 162721.207828572 65415.312 178739.171875 151481.655862069 244223.393684211 [165][M]2+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M192T38 0.0372449843090354 0.00631475739851372 0.00432900432900433 0.0142418190551172 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.3740217111589 Sc:Vv 0.0761079350050853 0.0734167899531828 down 2110 M192T38 192.075940102033 192.068049695772 192.077904489327 38.046 32.988 52.746 27 25 306038 7155.1572 31580.5208333333 63077.4375 33419.526625 32180.6939555556 518671.577058824 74082.358 74044.3900909091 76450.1903571428 60503.005 73807.1747368421 65330.9113926358 72482.4257142857 64501.8681111112 13813.1538461538 276553.124307692 23170.0566666667 14199.9680769231 7089.92307692308 24698.6030769231 3569.29615384616 10758.2290909091 7104.37142857143 4893.73239215686 3116.13111111111 3107.04727272727 [M+CH3CN+Na]+ 128.053 8 11 356 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M192T459 0.170053878851726 0.000154713864021678 0.00216450216450216 0.000814951119759349 0.00565386624040257 1 1 1 1.07834821291162 Sc:Vv 0.554712340819094 1.02327193924583e-07 down 2099 M192T459 191.996210106025 191.995308629727 191.997857685538 459.405 448.956 472.803 13 13 2668 5358.70099709251 4833.30807931083 4241.70490961489 5847.29994855608 6187.05377197266 5958.65456390381 4769.68799999999 5498.064 8557.06676519485 7102.61230000001 2296.14 4023.61333333332 11381.2384338379 2181.45866666667 3373.9912553267 2897.60450744629 3206.04222106934 1751.90675 1920.89506603423 4463.83562834367 10435.3514313725 12813.347368421 7818.29823809522 6580.35733333334 6272.38173913042 3078.71760000001 [M+H-2H2O]+ 227.014 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M193T262_1 0.193606433760502 0.000372332704563248 0.00216450216450216 0.00155617334075724 0.00565386624040257 1 1 1 1.33468108288988 Sc:Vv 0.755438934139653 0.110007864008372 down 2122 M193T262_1 192.556097773677 192.555270779689 192.556590276036 262.498 260.391 264.139 14 14 13053 72771.7157272726 24352.432 17645.7381103516 44124.5641181252 54105.6633620489 71629.3216363635 28227.3583846154 14438.2803373791 17459.4111982073 14297.8027974004 16055.2409090909 54363.0992606027 82685.0270399998 69468.2214545456 76699.9679999998 39919.841784668 16730.6874649048 62191.9721739131 76381.5936153847 20280.5187433416 17318.4033258612 17242.5130400001 15013.5423849355 51988.11324 23770.9104499999 57222.356 [M+K]+ 153.598 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M193T262_2 0.192572848339065 4.6373164692638e-05 0.00216450216450216 0.000347959808239713 0.00565386624040257 1 1 1 1.36862024472809 Sc:Vv 0.654632000763268 0.101525786554121 down 2138 M193T262_2 193.054188402238 193.053256316557 193.054543287736 262.359 260.757 264.139 13 13 10139 50233.0711904763 16442.6239955736 18674.7630986753 28270.3125 37322.0537142856 56311.6070120675 24880.0530833333 13780.2185058594 15049.6915616122 13571.4124761905 11793.7071428572 34246.95525 50979.4974545454 55274.7748846154 55594.4755384614 26416.6806666666 17532.6563052223 44451.686 52632.7253913045 22831.999206543 15256.9554867952 13393.987483098 19956.9740975698 36380.8471785836 17608.3811512823 38438.9445769231 [M+Na]+ 170.06 42 1 141 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M193T277_1 0.0772372894426536 6.48429352790692e-06 0.00216450216450216 9.46664540342057e-05 0.00565386624040257 1 1 1 1.72081739149592 Sc:Vv 0.714483619924549 0.229766389754061 down 2121 M193T277_1 192.555980129527 192.554479843609 192.556617750224 277.029 269.494 278.613 25 25 25409 188788.774916667 69709.6814999999 89951.82 106534.969857143 157782.0236875 104469.096086957 45743.2180000001 27268.4893461538 26541.51408 37526.3894736842 30620.2382608695 69689.3294999998 103060.038461539 140707.422592593 122161.059652174 76850.8977391305 39359.9431363636 116724.316666667 117437.618454545 100314.679130435 21177.8057142858 17735.19864 23620.975 55592.8531818182 14736.029221671 48576.5188695653 [163][M+1]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M193T277_2 0.091033229876392 3.92856593743204e-05 0.00216450216450216 0.000314967670933505 0.00565386624040257 1 1 1 1.68251659121667 Sc:Vv 0.710233766381102 1.65511894855501e-07 down 2139 M193T277_2 193.054288012543 193.052781297714 193.055130765594 277.031 270.167 278.613 26 26 17087 125474.427375 45450.4182380952 62595.2807021277 72411.0660476192 85007.3543478263 74217.2219999999 29721.8195769231 13350.3666666666 17118.7466666667 24118.389652174 26063.2699499999 48910.309826087 69653.4670416667 91259.4782608696 86656.0430434784 45691.5847500001 29094.1933333334 85512.7461249999 80152.6084347824 69545.38704 15580.8067368422 11729.573877551 12279.5896470588 40392.7402173913 11468.8319047619 34862.3352000001 [163][M+2]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M193T318_1 0.102233581527117 2.56365225769574e-05 0.00216450216450216 0.000230258667637347 0.00565386624040257 1 1 1 1.63266644854582 Sc:Vv 0.976844373373134 0.283315715319791 down 2123 M193T318_1 192.556251680136 192.554693423816 192.557540460732 317.546 307.332 321.427 32 26 14537 114912.885135135 79891.081111111 40767.5400000001 70579.2050000001 60944.1110526315 108773.215609756 32060.8707924528 15250.5322105263 21232.7514666667 24004.3503999999 23361.3777777778 41387.4466666667 113699.165892857 149638.876358975 72188.8687307693 60684.1106451612 51831.0265454546 66665.2282352939 71299.612631579 62576.1797948718 17673.075 16408.3753846154 16727.0906785715 49263.9264615384 32511.6 96614.3883783785 [165][M+1]2+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M193T326_2 0.255532308415693 0.000409355534977498 0.00216450216450216 0.00166475026798009 0.00565386624040257 1 1 1 1.21765952867258 Sc:Vv 0.164526513859939 0.110399747095564 down 2129 M193T326_2 192.965520529802 192.957388938344 192.966667032893 326.078 319.579 342.026 27 24 5530 10629.864 10825.7154541016 20126.079375 8405.12792307696 12687.0955384615 6438.34714285713 6622.47669230767 7279.60153846153 6181.516 7439.26581818182 5088.87428571427 4430.81586206896 5868.47115384615 6679.42823076926 5869.44000000001 6397.32923076924 4323.19999999998 3859.75777777775 5149.50250000002 7816.51384615385 9996.25500000001 3340.19599999999 2336.89960826527 5669.07933333335 3092.94117647059 2758.38300000001 [M+H-2H2O]+ 227.986 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M193T349 88.2360804990527 0.000322400773629574 0.00216450216450216 0.00139560599983906 0.00565386624040257 1 1 1 1.78045687434048 Sc:Vv 0.0632790037349392 0.0599681215040144 up 2142 M193T349 193.069891704928 193.069164154608 193.070281017205 348.8345 347.709 352.774 14 14 77187 1598.49579754998 2394.58548455489 2481.52207438151 2887.20727030436 905.728346082899 2291.31405978733 150938.145 149813.3637 168057.475736842 165625.235277777 160761.5474 148832.316 169116.711 156920.998578948 1083.70454647667 897.716077302632 1384.41469694439 2071.53526916504 982.785734477796 1108.9161119963 266274.683 191689.288421052 394641.573809523 11829.9343333333 382490.118000001 247556.576842105 [166][M]+ [M+H]+ 192.063 72 13 77 TRUE FALSE 1 score{0.9728}adduct{(M+H)+}name{Quinate}labid{L0443} 1 score{0.97}adduct{(M+H)+}name{Quinate}labid{L0443} 1 1 Quinate METPA0024 - C00296 - - 4 L-quinate;2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone;N-isopropylammelide;(R)-noradrenaline QUINATE;PENTAHYDROXYCYCLOHEXANONE;N-ISOPROPYLAMMELIDE;NOREPINEPHRINE 7 Quinate;2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone;Valiolone;2-epi-5-epi-Valiolone;5-epi-Valiolone;2-epi-Valiolone;N-Isopropylammelide C00296;C01295;C12113;C17691;C17694;C21282;C06553
M193T39_2 3.77962045026531 0.00503101411204459 0.025974025974026 0.0118204702068961 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.07067567657631 Sc:Vv 0.125122284823635 0.125242114199506 up 2143 M193T39_2 193.084842353158 193.079002194647 193.086012766983 38.917 36.778 54.19 26 25 32950 17778.8 14125.587 21297.7736842105 8945.354625 25280.2822222222 69896.2727272727 44083.1361111111 42800.4198947368 40957.686 41210.7250502737 55963.1587567568 39353.1644444444 41384.6591052632 45241.4766666667 21656.5555555556 28443.35 32053.5352941176 23045.3422222222 9694.08063157895 29078.0966666667 78567.9944444444 90966.8421481481 318555.409333333 88837.8770833333 55488.1306666679 132893.209333336 [M+H]+ 192.069 8 6 234 TRUE FALSE 0 0 1 0 - - - - - - 1 homoisoalliin CPD-13604 0 - -
M193T408 0.27632122919537 0.000317213257146536 0.00216450216450216 0.00137776513114552 0.00565386624040257 1 1 1 1.11113297606622 Sc:Vv 0.544933838398153 0.144226716966283 down 2133 M193T408 193.044931984605 193.043509734839 193.045990456397 407.663 405.323 409.175 17 17 3076 6688.04055555557 5736.3693846154 2803.18117647059 6549.97499999998 7534.43600000001 4702.95749999999 3057.15194117647 3197.56530761719 2375.33228571427 2926.72073364258 4873.8663155692 7970.84962790696 9732.22723255813 7132.51071428571 5313.36639999999 5405.23499999998 4768.61514893617 7587.32376000001 8079.67874999999 6424.20130434783 2691.7138671875 2017.38262235201 4053.42436726888 4687.46410594267 3177.01126302083 1501.54799999999 [M+CH3CN+Na]+ 129.034 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 5-fluorocytosine CPD-15121 0 - -
M194T277 0.0715715588584297 0.000332945495097684 0.00216450216450216 0.00143001745512611 0.00565386624040257 1 1 1 1.78443781400109 Sc:Vv 0.77974641406655 0.225802205013655 down 2154 M194T277 193.555632238764 193.554122232068 193.557722386559 277.025 257.784 278.85 20 18 3759 22929.3262727273 8562.84799999997 8894.89291836735 11274.3518066406 11787.6 13214.337368421 3972.13020000001 2020.27320207868 3022.0331464495 4709.69826202393 3722.40000000001 8655.68676190475 12351.2190476191 16835.4202105263 11745.5043478261 8532.52256250001 5028.51553846155 12984.53625 15863.0021052631 8145.77981818181 2505.24818572998 1134.90000000001 745.829781272195 7760.98599999999 1295.43465390413 6166.63950000001 [163][M+3]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M194T303 0.142896678209539 0.000301811257983702 0.00216450216450216 0.00132672515481056 0.00565386624040257 1 1 1 1.53493356391553 Sc:Vv 0.630758057557387 0.0576936500642923 down 2158 M194T303 194.011905592097 194.010844284961 194.012727776947 302.906 301.391 306.085 25 25 27759 104545.034178571 87729.2795217391 64236.7392857142 66448.4184 92621.8889999999 101542.2408 153580.101545455 141002.464772727 75906.3012631578 45392.3737826086 36421.0337142857 73988.6106296297 85412.8899130434 7275.75119999998 70210.0996363635 62424.0483157895 71395.7666086956 79139.1818181819 87680.2257297297 61845.7973571428 61396.8650526317 12470.961 4188.58352941176 12722.3684210526 6485.7048034668 4306.22376470588 [168][M]+ [M+K]+ 155.049 17 6 75 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Nitrogen C19274
M194T313 0.145525310634712 0.0150990276509289 0.00865800865800866 0.0292791139851511 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.05301410796105 Sc:Vv 0.41580252649336 1.41670137565654e-08 down 2153 M194T313 193.530950088911 193.527854582117 193.541643034718 312.911 297.831 317.376 31 23 17044 13637.3028 47669.3387500001 22064.4566666667 6668.41019999999 7006.35384615386 4683.52042857147 21213.3859 16871.6887727273 18217.8313333333 12828.2038235294 8257.86183333334 15798.8828571428 15539.8588235295 2701.12653846155 22028.8648333334 69946.1399999998 8676.77416610718 4517.27400000001 20608.5248 4199.82129411766 4416.33411111111 3506.59182357788 4875.33333333333 2831.4875 1356.26700210571 3301.08571428572 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M194T328 0.279517024090163 0.0113947208036935 0.0151515151515152 0.023201893399554 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.03135411357462 Sc:Vv 0.542149848905075 0.29964180034637 down 2157 M194T328 193.997032333114 193.995968636647 193.99826413777 328.4235 321.132 338.343 20 20 12333 7847.87024999995 6565.32933333334 27577.0551570012 18139.6692195122 7597.57486666664 16445.3365714285 8909.13687500003 9231.45310526313 17633.579699707 17434.3068869455 7245.86333333336 8562.3774117647 9065.84250000003 26641.4949035645 8293.22000000001 9085.47847058823 10018.08 9660.69000000003 13917.1853333333 29637.0572160993 4314.33042857142 5527.08715384613 16016.84385 5322.23125000003 11403.8611111111 1741.14780970982 92 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 N-Methylethanolamine;D-1-Aminopropan-2-ol;L-1-Aminopropan-2-ol C01210;C04122;C04126
M194T33 0.141600764713807 0.000246035605426211 0.00216450216450216 0.00114380243147985 0.00565386624040257 1 1 1 1.4061479276606 Sc:Vv 0.0624392134161162 0.0279673072080571 down 2176 M194T33 194.116868854265 194.114635954746 194.124878846802 32.789 31.198 40.262 24 23 114477 47573.7675 30305.2755 53127.274975 54119.2208 67090.212 87382.0245 37219.5065 36555.0671111111 38675.3897894737 35257.9696875 35068.748 32824.3742820513 32016.557125 31950.8915625 33538.5316 20223.2232631579 15504.6705882353 212930.053846154 24576.93224 57062.7288888889 6384.027 13568.9526255471 23255.49436916 4115.6775 4128.208 7051.73326422039 [M+Na]+ 171.126 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M194T78 7.78406472068502 0.0032004730549377 0.00216450216450216 0.00822486642055183 0.00565386624040257 1 1 1 1.23130699102922 Sc:Vv 0.390189536488121 6.61188392369893e-08 up 2172 M194T78 194.102893861645 194.097662825355 194.103669017693 78.25 71.923 97.101 14 14 3171 770.847499999999 12985.6904285714 5589.04870588235 13321.59225 12249.8094444444 15893.4001052632 18054.5058947368 17189.084498024 12654.8911767257 7367.2954375 15207.1551055908 13502.5003886976 3145.29658823529 13559.6995275161 13539.3770042868 7286.55845714286 13201.545627907 16814.8353488372 27868.0217959184 13127.6327272727 2585.0472 12179.7916130914 34650.8658738136 9201.2293532088 11492.6445819855 19689.6758898926 172 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 (2S)-2-isopropylmalate;(2R,3S)-3-isopropylmalate 3-CARBOXY-3-HYDROXY-ISOCAPROATE;2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE 6 3-Propylmalate;alpha-Isopropylmalate;(R)-2-(n-Propyl)-malate;(2R,3S)-3-Isopropylmalate;2-Propylmalate;Validone C02123;C02504;C03328;C04411;C05994;C21371
M194T91 0.306758459641924 0.0256506754162531 0.025974025974026 0.0460068635955587 0.0457561617285921 0.888888888888889 0.622916666666668 1 1.01135296542134 Sc:Vv 0.133162837159203 0.133235003362618 down 2168 M194T91 194.083605114452 194.082469207165 194.088891485063 91.203 63.153 101.202 22 22 12929 19407.607 20682.7511363636 93416.1819347826 10646.1849523809 23975.5515555555 64418.5771428571 15654.2004347826 18422.0722702703 21973.6097777778 16305.628625 16224.2443636364 15782.8289473684 19980.12975 16771.968 8597.51578947368 4903.84542857143 10725.5711904762 52731.45 5911.98362857143 17979.9809090909 9436.83751949187 8673.96925689697 54383.9330740741 6446.20534104567 2051.95125 10789.5144464829 88 4 548 TRUE FALSE 6 score{0.9816}adduct{(M+CH3CN+H)+}name{p-Hydroxyphenylacetic acid}labid{S0133};score{0.9661}adduct{(M+H)+}name{Hippuric acid, methyl ester}labid{n00733};score{0.9402}adduct{(M+CH3CN+H)+}name{3-Hydroxyphenylacetic acid}labid{S0180};score{0.9363}adduct{(M+CH3CN+H)+}name{Benzeneacetic acid, 2-hydroxy-}labid{n00404};score{0.8829}adduct{(M+CH3CN+H)+}name{Resorcinol, 2-acetyl-}labid{n00405};score{0.8097}adduct{(M+CH3CN+H)+}name{2-Hydroxyphenylacetic acid}labid{S0015} 0 1 6 p-Hydroxyphenylacetic acid;Hippuric acid, methyl ester;3-Hydroxyphenylacetic acid;Benzeneacetic acid, 2-hydroxy-;Resorcinol, 2-acetyl-;2-Hydroxyphenylacetic acid HMDB00020;-;HMDB00440;-;-;HMDB00669 Benzenoids;-;Benzenoids;-;-;Benzenoids C00642;-;C05593;-;-;C05852 156-38-7;-;621-37-4;-;-;614-75-5 127;-;12122;-;-;11970 2 N-hydroxy-L-dihomomethionine;6-(methylthio)-2-oxohexanoate CPD-14047;CPDQT-27 1 2-Oxo-6-methylthiohexanoic C17216
M195T214 3.89287836762487 0.00260055132292538 0.00216450216450216 0.00700130109998481 0.00565386624040257 1 1 1 1.09238802031484 Sc:Vv 0.088239668655162 0.0225297637548737 up 2195 M195T214 195.100975357512 195.100184353983 195.101575111363 214.249 207.394 222.85 19 17 22735 31524.75404 21238.5776179921 22877.204173695 5794.48714846656 6878.87252807617 24690.3249481201 47410.9420833333 55204.3659090908 56587.26192 61922.0268888889 57350.7503181818 53603.8291304348 52224.0472500001 56133.4636363637 55009.7099999999 17806.5954986572 53051.5125 9528.86272888184 5353.55860392253 26941.7875976562 63923.039090909 63491.9133333333 59098.670625 167903.336 84693.1682352942 117383.6625 69 19 172 TRUE FALSE 0 0 1 0 - - - - - - 1 coniferyl alcohol 9-methyl ester CPD-17703 2 Zingerone;Isobutylparaben C17497;C20342
M195T288 0.238239126478345 0.00191952287794978 0.00216450216450216 0.00551377116465218 0.00565386624040257 1 1 1 1.18995713180054 Sc:Vv 0.428039001326246 0.207919995670284 down 2197 M195T288 195.097273756918 195.095344580723 195.103938016689 288.4095 276.656 289.573 16 16 4445 16843.1626111111 4978.67113494873 7184.17817179362 9951.66900000001 11031.02 21263.729625 6731.25461904764 5187.08117980957 3419.76993750001 7336.96357727051 5687.36700000001 9011.1258367347 11227.7530909091 12847.3972 8842.64635294119 3418.25439999999 3548.8941724138 9276.60533333334 9629.57352941176 6892.56565 6225.8939530222 1312.64000000002 7393.60792032878 9411.05580357143 5995.71326846168 7732.28685506185 [M+Na]+ 172.107 66 20 420 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M195T325 0.129920336914436 3.97789055263209e-06 0.00216450216450216 6.95890328948467e-05 0.00565386624040257 1 1 1 1.47049780732542 Sc:Vv 0.0828106845148212 0.0409286018282063 down 2182 M195T325 194.944913222412 194.943951180138 194.945997286702 325.1535 323.716 329.326 18 18 7653 17761.79 18373.964 16011.611 13962.4016042856 16311.2738461538 11073.9828571428 11630.6593333333 12887.6828571429 13710.6200769231 11656.44 12444.192 11441.3555454545 12734.5451428572 13600.6153846153 15501.2615333333 12332.9957142857 20325.9016923077 15492.6013333333 7263.85386666666 14783.7220881535 5676.23319185697 3200.23669668344 2944.58045196533 2118.19272085337 1748.41099196214 2630.41937255859 [M+H]+ 193.939 47 1 3 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M195T326 0.192228137872984 2.81343056435565e-06 0.00216450216450216 5.54991663508883e-05 0.00565386624040257 1 1 1 1.3379370977392 Sc:Vv 0.161707301159269 0.0653514099038323 down 2183 M195T326 194.981683774899 194.980541115749 194.983132389683 325.995 319.852 345.423 26 25 5112 14886.7333333333 11591.2363636364 16309.5872727273 9711.96400000005 8663.37999999998 9451.15636363634 9252.02249999996 7306.789 8407.58261538459 7725.49083333335 7294.08750000001 6158.72000000003 8276.16844444448 10147.1241666666 8856.05600000003 9963.92799999996 5860.4 9870.54833333337 8046.37700000004 12420.7222222222 6710.96249999999 3174.08062499999 3495.76088888892 2504.57358466254 3609.45000000002 4405.40399999999 [162][M+3]+ 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 orotate;1,3-propanediol-P OROTATE;CPD0-1458 3 Orotate;Uracil;Propane-1,2-diol C00295;C03030;C03894
M196T148 0.203575506943494 0.0045022865228568 0.00432900432900433 0.0108248226276539 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.19933766025166 Sc:Vv 0.182773391744936 0.177972493245455 down 2219 M196T148 196.104273986137 196.102754897468 196.111698061603 148.323 136.961 166.613 27 24 9193 45318.1609999999 40562.7732 95671.1147727273 17742.2373928571 34048.7594146341 85277.1388965518 40957.0047692308 27028.3226956521 40082.5757142857 29852.5871538462 45269.7148181818 32734.0207173913 37969.7778979592 29631.5690322581 59313.33615 26741.8051875 44390.8513043478 21281.2591428571 11743.7227390834 95516.0589166667 6639.89722222222 2219.83066666667 22071.8064 20084.7781404536 9306.08861538462 18948.2648297872 [170][M+1]+ 67 2 103 FALSE TRUE 0 0 1 0 - - - - - - 1 4-hydroxy-4-methyl-L-glutamate CPD-15319 1 Indospicine C08288
M196T183 0.333049898328851 1.78057375111615e-06 0.00216450216450216 4.14695857173426e-05 0.00565386624040257 1 1 1 1.05694957100759 Sc:Vv 0.193367937091937 0.156491989811243 down 2217 M196T183 196.096278223887 196.095602386641 196.097284662337 183.49 176.983 187.457 16 15 2459 21930.7095 19713.6803389831 22189.1333793103 16856.4245901639 14313.0936296296 21759.4952682927 9024.36 11568.9859090909 11934.528212766 12277.2848275862 7861.23444444443 9996.18292592592 13025.1654541016 13764.1498221261 13414.359375 5543.85899999999 13918.9318 18229.4273672393 7284.38088417053 14902.6770471845 8322.59087088449 8340.95584542411 11998.9158613417 11373.4120330811 10258.8108164469 10558.383149954 167 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 coniferaldehyde;4-methoxycinnamate;(3S)-β-methyl-phenylpyruvate CONIFERYL-ALDEHYDE;CPD-11884;CPD-15344 14 L-Tyrosine;Metyrosine;Damascenine;alpha-Methyl-m-tyrosine;2-Phenyl-1,3-propanediol;L-Homotyrosine;3-Methyl-L-tyrosine;Buformin;Vermelone;Coniferyl;3-Acetyl-6-methoxybenzaldehyde;1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene;2-Oxo-4-phenylbutyric;(3S)-2-Oxo-3-phenylbutanoate C03404;C07921;C10588;C11820;C16586;C18622;C20800;C07674;C01624;C02666;C10667;C14784;C20327;C20646
M196T223 0.24941537232861 0.00364033299273302 0.00432900432900433 0.00911595207573208 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.23012270627615 Sc:Vv 0.689218671399082 0.241874833659783 down 2211 M196T223 196.02755256959 196.025836484607 196.028253625822 222.603 217.784 225.617 16 16 1663 2274.05876923077 2286.96571428571 1806.32 1703.49400634766 3647.48 4324.61442857143 7653.68 8345.01849999999 2154.74853515625 1803.93974358974 1491.39936135032 3866.31851851851 5692.20422448979 1305.31996884553 2811.9616969697 1632.71157894737 1547.91538461539 4358.54736842106 1346.69857142857 2160.77727272727 2026.16806030273 449.376906622024 1328.87933349609 816.601956176758 485.254673170007 2588.34946342137 [M+CH3CN+Na]+ 132.011 [M+CH3CN+H]+ 153.993 164 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1-hydroxy-2-oxo-3-sulfopropane CPD-12694 2 2-Hydroxy-3-oxopropane-1-sulfonate;(2S)-3-Sulfolactaldehyde C20798;C21181
M196T243 0.130832139991649 3.41985849273626e-05 0.00216450216450216 0.000285911395593691 0.00565386624040257 1 1 1 1.4411649953308 Sc:Vv 0.408620038776305 1.10857863882632e-08 down 2216 M196T243 196.07921642466 196.070413991029 196.083109692873 243.2355 224.844 262.525 28 22 3301 8866.55492307694 15358.8207272727 5764.59 18181.6076666667 8581.21076470588 18080.0454545454 5863.55036842107 6211.3969 8140.61952 7253.9082 4490.26666666667 3581.90000000001 12084.4122711864 4857.39104545454 12593.5576888889 7900.9618524622 5125.05888888889 11254.7622622951 6193.70443490835 9009.63656249999 19691.7361111111 5848.61941176471 7373.39997965495 5628.89221428571 8424.60305213928 3637.96923076923 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M196T302 0.0584664771385511 0.000790977542083845 0.00216450216450216 0.00277090325365489 0.00565386624040257 1 1 1 1.83694911239941 Sc:Vv 0.652510782656761 6.35416851329183e-08 down 2205 M196T302 195.567980648925 195.566562785303 195.569794826415 302.2765 300.174 304.035 16 16 4443 3340.03850000004 7145.95500000003 6101.40999999999 10923.435 6834.18514285715 7172.64000000002 1034.514 430.6728515625 1713.20399999997 3533.76900000002 2882.87228571427 1952.96399999999 4227.78085714287 5458.93100000004 1821.69325764974 3739.59089999997 1779.13016183036 4640.28399999998 4669.74062499995 2646.53285714286 0 110.018973214286 0 1602.83568464007 634.819893973214 1738.08136858259 [M+CH3COO+2H]+ 134.54 [M+H]+ 194.555 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M196T39 0.285479881454825 0.00145516579196523 0.00216450216450216 0.00442649009473098 0.00565386624040257 1 1 1 1.11848959879325 Sc:Vv 0.332875782323806 0.256005456825922 down 2218 M196T39 196.096346134232 196.093113489124 196.105846779465 38.881 35.168 44.56 16 16 3174 10359.977375 3867.17285714286 12594.7361378988 6166.93035888672 8496.94805880955 6301.689547675 5040.6037 4528.61607142857 6343.39791488647 2213.6376 3193.96 5752.51315434774 7231.1998260498 5130.4694375 4219.55227272727 5573.85569458008 4337.86311111111 3777.97411764706 6198.24411773682 4092.315 2518.54416666667 2321.47525 7257.48 5593.86 5898.95011438642 5064.78907692308 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 coniferaldehyde;4-methoxycinnamate;(3S)-β-methyl-phenylpyruvate CONIFERYL-ALDEHYDE;CPD-11884;CPD-15344 14 L-Tyrosine;Metyrosine;Damascenine;alpha-Methyl-m-tyrosine;2-Phenyl-1,3-propanediol;L-Homotyrosine;3-Methyl-L-tyrosine;Buformin;Vermelone;Coniferyl;3-Acetyl-6-methoxybenzaldehyde;1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene;2-Oxo-4-phenylbutyric;(3S)-2-Oxo-3-phenylbutanoate C03404;C07921;C10588;C11820;C16586;C18622;C20800;C07674;C01624;C02666;C10667;C14784;C20327;C20646
M196T422 0.197218550633243 4.45101470186512e-06 0.00216450216450216 7.48824620041636e-05 0.00565386624040257 1 1 1 1.28088959833305 Sc:Vv 0.107859186669556 1.98715309825067e-09 down 2212 M196T422 196.041923755451 196.041148842697 196.042678499227 421.85 421.074 422.916 19 19 4784 11463.677 18860.9301363637 23637.76 14721.966 20450.8239130435 13687.3578947368 9554.19207142856 9680.80789473685 9959.69362500002 10798.0363636364 10720.0976470588 10666.0255889893 12887.2956 10704.9043478261 20584.8451304348 12773.0983333334 18011.4028571429 23716.1734193548 11309.6822857143 21986.6427586207 5990.16681518555 3093.78622131348 6007.8325398763 3944.82953819862 5783.91182556152 6236.57385980515 5 4 130 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 2-Chlorophenylhydrazine C11582
M196T434 0.22034362421888 1.00689041141347e-05 0.00216450216450216 0.000125152741887998 0.00565386624040257 1 1 1 1.23445335566367 Sc:Vv 0.0664645173473675 0.0457228551728957 down 2215 M196T434 196.080780681176 196.078664349215 196.082000151576 433.574 431.615 435.381 23 23 7218 16924.4777142857 21004.9504444445 11361.3364285714 24841.4655789474 26407.6189473685 23482.8094117648 12643.70625 11152.182 10834.0654545455 11262.9473684211 12332.595 12732.0717391304 12683.6664705883 11119.7333333333 17984.4655172414 9956.55622222221 25214.96168 15917.1662222223 13664.2526470588 24378.6173684211 7821.68361888212 6761.83615960015 6641.74628363715 6098.89981818184 4827.39610526314 3653.8368 [M+H-2H2O]+ 231.095 148 1 62 TRUE FALSE 2 score{0.8552}adduct{(M+NH4)+}name{L-Gulonic gamma-lactone}labid{S0279};score{0.8082}adduct{(M+NH4)+}name{D-Glucono-1,5-lactone}labid{S0023} 0 1 2 L-Gulonic gamma-lactone;D-Glucono-1,5-lactone HMDB03466;HMDB00150 Organoheterocyclic compounds;Organooxygen compounds C01040;C00198 1128-23-0;90-80-2 439373;7027 0 - - 0 - -
M197T209 6.25049723449796 2.87275189519773e-05 0.00216450216450216 0.000252240059983866 0.00565386624040257 1 1 1 1.25519889222066 Sc:Vv 0.242007649773402 0.245634324663025 up 2241 M197T209 197.079996224547 197.079412703014 197.081175039263 209.463 205.207 223.047 14 13 10022 7400.18882097517 6577.90159941883 8437.23823699951 6167.33633079529 4938.98112095424 6507.82555574984 22528.6473902439 35999.58796875 24298.12125 25293.7012903226 43543.2246144578 25618.2583333333 32280.4436478873 28651.6996551724 8194.92781448364 5006.52197527204 6939.67044533624 3911.2828403049 3544.49883355035 5840.74156951904 77408.5371428572 80782.8448301887 28565.8686818182 53803.8161764706 32055.86 77763.0665316456 203 6 244 TRUE FALSE 0 0 1 0 - - - - - - 5 5-hydroxy-coniferyl-alcohol;phlorisobutyrophenone;γ-methylphosphinothricin;D,L-α-methylphosphinothricin;suberate 5-HYDROXY-CONIFERYL-ALCOHOL;CPD-7104;CPD0-1249;CPD0-1248;CPD0-1264 13 2,3-Dihydroxy-p-cumate;Phlorisobutyrophenone;Acetosyringone;2',6'-Dimethoxy-4'-hydroxyacetophenone;Xanthoxylin;5-Hydroxyconiferyl;Cantharidin;Paeonilactone;Suberic;Dimethyl;2-Propylglutaric;Dimethoxane;Echinorine C06580;C07351;C10664;C10684;C10726;C12205;C16778;C17455;C08278;C14570;C16658;C19402;C10665
M197T217 0.196946042080965 0.000625719343545257 0.00216450216450216 0.00231703380222412 0.00565386624040257 1 1 1 1.16745574538639 Sc:Vv 0.40403554871302 3.52309673732274e-08 down 2251 M197T217 197.183605880334 197.181987465279 197.185391512461 216.674 210.314 224.053 23 23 1367 2600.2125 3856.8495 3529.68110344827 2824.3 2463.765625 2611.27352941177 3791.25088888889 3068.2296 2936.14769230769 4439.38421052631 3919.33333333333 491.567375000002 2334.42 2914.49333333333 3841.7127368421 2407.062 3134.96865 2712.57789473684 2611.455 2766.9170888265 3389.74999999999 1610.98585714285 548.746278762817 2336.75038146973 2262.23454545455 3241.22079999999 [172][M+1]+ 154 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M197T255 7.3947853453294 6.47368110260702e-05 0.00216450216450216 0.000434920392704861 0.00565386624040257 1 1 1 1.48139886476354 Sc:Vv 0.112921597176637 0.113115335015573 up 2240 M197T255 197.080126005547 197.074154465185 197.081162411679 255.0965 243.673 274.734 20 19 10094 3140.92764705883 10164.2412905012 3760.19739130436 3840.75535714287 3489.76731818181 9783.61434936523 26055.82025 21999.402 29056.41408 28206.3197857143 29928.31724 23667.40425 24919.2414054054 26660.2 8342.91217803955 4747.06830769231 10729.4036458333 7273.76422627767 7625.35412597656 11253.8395505633 68462.045945946 36502.3896428572 78957.34 41038.0752272727 61591.0918695653 51408.3091304347 [M+Na]+ 174.088 [M+H]+ 196.071 52 4 97 TRUE TRUE 0 0 1 0 - - - - - - 2 5-guanidino-2-oxo-pentanoate;suberate CPD-824;CPD0-1264 4 Suberic;Dimethyl;2-Propylglutaric;Dimethoxane C08278;C14570;C16658;C19402
M197T27 0.0414308142141305 2.4308685011642e-05 0.00216450216450216 0.000220863376879347 0.00565386624040257 1 1 1 1.80156305075025 Sc:Vv 0.246788929711028 1.14159229865662e-08 down 2233 M197T27 197.016789227636 197.01543141226 197.017690996298 26.9695 25.704 28.669 18 18 794 1675.95733333333 451.373333333333 1545.46285714286 1483.213 1787.68222222222 318.5766 781.008 1257.432 1247.616 829.255555555555 579.2553 1060.71042857143 858.9 1016.08 1138.725 558.6062 211.855284690857 445.185210636684 1189.70625 648.125857142857 33.3089812596639 111.57855115618 145.344097137451 61.3997481209891 90.1861445109049 122.550729751587 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M197T326 0.2895713345338 1.66431263253446e-05 0.00216450216450216 0.00017300905058097 0.00565386624040257 1 1 1 1.12940598615717 Sc:Vv 0.120906871505695 0.0650236706617004 down 2230 M197T326 196.960521268039 196.959551750449 196.961605506486 326.125 321.132 347.595 26 24 4073 17508.3647999999 12396.596 17902.2268333333 12850.9643333333 11419.8071428571 9535.70800000002 8271.87059999998 7577.30400000001 8465.76830000002 7389.31764705882 6693.64666666666 6255.4285714286 6606.44184615386 5807.86808333334 10625.773125 9711.31764705886 7613.2066666667 7709.76230769231 9185.45576470589 11029.0766666666 7076.26293749999 6830.12680053711 3331.97892857144 3295.19559420072 3294.85000000001 3909.785 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 5-chloro-trans-dienelactone;2-chloro-trans-dienelactone;2-chloro-cis-dienelactone CPD-10633;TRANS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-E;CIS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-EN- 2 cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide;trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide C04706;C04729
M197T336 0.304061060172639 0.00107670562843991 0.00216450216450216 0.00350368892155219 0.00565386624040257 1 1 1 1.04548471485376 Sc:Vv 0.246504700054375 0.222836621144032 down 2229 M197T336 196.943153818762 196.94076057973 196.944283589462 336.004 324.366 339.913 17 15 1429 4277.69098191034 4789.428 5112.6012 3985.63253333335 4432.36047058823 4867.12696838379 4194.03181818182 3419.57364953083 3222.37745454545 4604.939453125 1985.07857142858 4157.18868186257 4002.78106689453 4851.54406183416 4953.83034782608 5460.672 5331.27157894736 8772.6485 4343.83368421053 8675.69499999999 1858.64449462891 1000.15999999998 2899.14577969638 3949.82 1968.33976944633 1616.65 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M197T419 0.118001613452561 6.94600901144303e-06 0.00216450216450216 9.90850553402204e-05 0.00565386624040257 1 1 1 1.47880752574 Sc:Vv 0.15171266779079 0.148638956553508 down 2247 M197T419 197.139019504639 197.137945645196 197.141760706567 419.208 414.654 435.409 31 23 5475 18731.1880000001 26278.5111111111 18630.5116578948 16691.952 30177.7454 16499.6911428571 16872.8385 15112.2867368421 20992.0180363636 18699.9833333334 16934.5615384615 15868.0107857143 22467.2407999999 15886.4421052631 20079.6673518519 13950.1378947368 23421.44 3028.013 3421.48883595186 17557.2792 2212.97500000002 5332.59702148438 5268.31920166016 2422.98245454545 2933.32350000002 2066.3681818182 [M+Na]+ 174.155 14 1 56 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M197T516 0.0510538801363904 4.14713121117207e-05 0.00216450216450216 0.000327051607850652 0.00565386624040257 1 1 1 1.50813188760253 Sc:Vv 0.270406421607019 0.206386083157912 down 2244 M197T516 197.10047501026 197.099396393904 197.111879162549 516.267 506.547 529.317 23 20 7177 98639.3065522387 97857.8598571429 51996.2922307692 43035.199875 37985.315789474 28804.3579444444 37647.8981142856 42168.0929999999 25484.1292105263 58407.9965106383 54332.0766 50200.8504324325 55332.2762790697 32312.8245 340.461599999997 69934.0340655739 126471.110383178 47128.7524 61975.3365 77086.4984576271 3710.69976806641 3888.74453636908 3052.57764459425 3383.03657226563 3083.44524591619 3239.70686848958 [M+H]+ 196.095 151 7 80 TRUE FALSE 2 score{0.9937}adduct{(M+Na)+}name{L-Arginine}labid{S0062};score{0.9635}adduct{(M+Na)+}name{DL-Arginine}labid{n00578} 0 1 2 L-Arginine;DL-Arginine HMDB00517;HMDB00517 Organic acids and derivatives;Organic acids and derivatives C00062;C00062 74-79-3;74-79-3 6322;6322 0 - - 0 - -
M198T245 7.42157541007903 0.000331997013550633 0.00216450216450216 0.00142820669166293 0.00565386624040257 1 1 1 1.27952545577145 Sc:Vv 0.516382797318047 4.05505771450402e-08 up 2270 M198T245 198.159570501302 198.157024493045 198.168048130125 244.884 211.432 252.608 37 26 1709 2856.07285714285 6420.30714285714 7285.83000000001 9102.20179032258 11533.71375 4894.8104 7082.68924137932 5033.97659090909 6542.58330000001 5008.41352941176 5943.043375 12188.4286567164 921.164333333329 5541.8144 10756.7856507937 8700.80776666666 7307.2375 4143.1 7898.37099999999 2996.10266666667 10599.1054347826 6075.84845454545 8281.92444444444 6593.42216666667 6698.05454545454 6560.68375510204 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Rilmenidine C11120
M198T261 0.276992383730382 4.08184056747656e-06 0.00216450216450216 7.03668615129353e-05 0.00565386624040257 1 1 1 1.10593037294315 Sc:Vv 0.245895505288762 0.136130690785504 down 2262 M198T261 198.096512031735 198.096017021813 198.097135437866 261.116 246.747 264.124 33 26 61298 971437.145545455 1171106.51476923 878570.047727272 524226.766304348 857014.133869565 758919.856744187 795063.817446809 700910.935772727 763514.734844444 661452.285952381 387738.054600001 413843.410850001 548960.720700001 718123.271111111 676931.060999999 681038.194880952 1095827.78933333 560654.193461539 957454.235121951 484258.827105262 434757.571818182 389959.18986207 476312.26025 331712.82 568104.034746835 418772.402545455 [M+NH4]+ 180.063 42 21 286 TRUE FALSE 2 score{1}adduct{(2M+NH4)+}name{Acetic acid, methoxy-}labid{n00042};score{0.8983}adduct{(M+NH4)+}name{D-Mannose}labid{S0138} 1 score{0.8214}adduct{(M+NH4)+}name{D-Mannose}labid{S0138} 1 2 Acetic acid, methoxy-;D-Mannose -;HMDB00169 -;Organooxygen compounds -;C00159 -;3458-28-4 -;18950 31 L-gulose;scyllo-inositol;myo-inositol;β-D-mannopyranose;α-D-galactose;β-D-galactose;epi-inositol;β-D-fructofuranose;α-D-mannopyranose;keto-L-sorbose;1D-chiro-inositol;aldehydo-D-glucose;α-D-galactofuranose;hamamelose;α-D-altrose;β-L-galactose;aldehydo-D-tagatose;keto-D-sorbose;L-rhamnonate;keto-D-psicose;L-glucose;β-D-glucopyranose;aldehydo-D-mannose;β-D-galactofuranose;α-D-glucopyranose;aldehydo-D-galactose;β-D-altrose;keto-D-fructose;paraxanthine;theophylline;theobromine CPD4FS-6;CPD-8050;MYO-INOSITOL;CPD-12601;ALPHA-D-GALACTOSE;GALACTOSE;CPD-8059;BETA-D-FRUCTOSE;CPD-13559;CPD-15616;CPD-8052;CPD-15374;CPD0-2486;CPDQT-8;CPD-15762;L-GALACTOSE;TAGATOSE;CPD-9570;L-RHAMNONATE;PSICOSE;CPD-3607;GLC;CPD-15373;CPD0-2485;ALPHA-GLUCOSE;CPD-15590;CPD-15761;CPD-15382;1-7-DIMETHYLXANTHINE;CPD-12479;3-7-DIMETHYLXANTHINE 47 D-Glucose;D-Fructose;D-Galactose;myo-Inositol;D-Mannose;beta-D-Glucose;L-Sorbose;alpha-D-Glucose;D-Aldose;D-Hexose;D-Sorbose;D-Tagatose;alpha-D-Mannose;beta-D-Galactose;alpha-D-Galactose;Sorbose;D-Allose;Galactose;D-Fuconate;L-Fructose;L-Fuconate;L-Galactose;D-Hamamelose;L-Rhamnonate;beta-D-Mannose;beta-D-Fructose;2-Deoxy-D-gluconate;D-Fructose;1L-chiro-Inositol;muco-Inositol;scyllo-Inositol;D-Altrose;D-Gulose;D-Idose;D-Talose;D-Psicose;beta-D-Hamamelopyranose;alpha-L-Sorbopyranose;D-Fructose;L-Gulose;1D-chiro-Inositol;L-Altrose;L-Idose;D-Galactofuranose;Theophylline;Theobromine;1,7-Dimethylxanthine C00031;C00095;C00124;C00137;C00159;C00221;C00247;C00267;C00737;C00738;C00764;C00795;C00936;C00962;C00984;C01452;C01487;C01582;C01680;C01719;C01720;C01825;C01906;C01934;C02209;C02336;C02782;C05003;C06151;C06152;C06153;C06464;C06465;C06466;C06467;C06468;C08351;C08356;C10906;C15923;C19891;C21032;C21050;C21066;C07130;C07480;C13747
M198T364 15.0250802052534 0.00185176300090476 0.00432900432900433 0.00535312948159263 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.30926962770161 Sc:Vv 0.111328800079436 0.0858462827754078 up 2267 M198T364 198.122927875819 198.121293509923 198.123749614728 364.2595 361.548 369.124 26 26 111439 7209.74222222222 3692.79677419355 13233.6661904762 8250.02576470589 12707.8554545454 6259.4689473684 122595.676190476 154498.482857143 156520.4354 159120.84 167150.761578947 146063.8 155886.606 125665.559230769 12304.6936 5573.844 6638.7852631579 6322.30277777778 6518.05494444447 6995.40069230771 458425.466666667 111669.654545454 80379.9157894737 14519.0345454546 137227.552 139395.2085 [175][M]+ [M+H]+ 197.116 70 11 180 TRUE FALSE 0 0 1 0 - - - - - - 2 L-indospicine;preQ1 CPD0-1690;7-AMINOMETHYL-7-DEAZAGUANINE 6 Nitrilacarb;Carboxynorspermidine;3-Hydroxykynurenamine;5-Hydroxykynurenamine;4-Aminophenylalanine;Dulcin C18954;C18174;C05636;C05638;C12033;C19415
M198T396 0.241802415684656 1.29118052403419e-05 0.00216450216450216 0.000146387747551301 0.00565386624040257 1 1 1 1.16809170855165 Sc:Vv 0.110821842071181 0.102448311770266 down 2264 M198T396 198.096536270306 198.095563497845 198.097790771961 396.215 394.324 399.855 21 21 31695 101049.946153846 83943.8821739129 109387.772608695 156519.315981445 130229.525 210042.232844238 62967.9504545455 59314.2965263157 67306.4139999999 48960.4184210527 49164.1512352942 57713.4340399999 52766.47 58703.2837209303 66295.6309324324 165527.438203125 119657.700722656 56930.2087999999 29581.3586578947 74759.6345517242 64937.5785714287 56649.9582926829 31614.1857142857 42924.002 27187.9260869566 38999.6800000001 [M+K]+ 159.125 18 19 134 TRUE TRUE 2 score{1}adduct{(2M+NH4)+}name{Acetic acid, methoxy-}labid{n00042};score{0.9127}adduct{(M+NH4)+}name{D-Mannose}labid{S0138} 1 score{0.8848}adduct{(M+NH4)+}name{D-Mannose}labid{S0138} 1 2 Acetic acid, methoxy-;D-Mannose -;HMDB00169 -;Organooxygen compounds -;C00159 -;3458-28-4 -;18950 0 - - 0 - -
M198T509 5.58489185273606 6.71937338472099e-05 0.00216450216450216 0.000445319463834074 0.00565386624040257 1 1 1 1.0897637792191 Sc:Vv 0.392296920456235 2.08880069478163e-08 up 2253 M198T509 197.997143110078 197.995641764546 198.004345863995 508.682 482.57 512.448 18 16 2050 1783.93315917969 2702.13315836589 1766.71877142857 2580.85083007812 1459.71137695312 3101.10309082031 2300.22216666668 8084.33999999997 8661.96650000001 7494.94506835938 7339.93489655171 8430.41218171296 8193.35906666663 2662.58666666665 4240.39689899313 2858.06466222692 3098.74437068059 887.617499999999 477.30725 385.763999999995 10664.6459259259 14818.6414444444 6107.88181818183 19986.7563108108 5497.63839130436 8111.42509090908 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M199T278 0.058001387871092 0.000850617585621859 0.00216450216450216 0.00293190001587693 0.00565386624040257 1 1 1 1.86600480782024 Sc:Vv 0.6375009261224 1.15528758023337e-08 down 2299 M199T278 199.415753331871 199.413892510288 199.419356623381 278.0865 260.218 279.695 16 15 4784 28001.1735294118 15700.8453369141 18198.0657145182 10770.855 24789.6538407175 19771.1160526316 23385.3956 15418.6649354839 9291.01687912714 5668.6153846154 3703.71692307693 9037.43399999998 10727.8526666667 3556.84361775716 11136.6398 14404.8640585507 10277.4085 17918.2414782609 17768.1278245614 12411.1630714286 6298.25545454544 2314.93321644176 186.058235862038 2669.95434304942 0 997.080084228516 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M199T326 0.193656010845034 0.00614718219232205 0.00216450216450216 0.0139172773031254 0.00565386624040257 1 1 1 1.28463067199464 Sc:Vv 0.330719422895563 0.18310540994222 down 2275 M199T326 198.957888289503 198.955016493527 198.961749217575 326.486 324.568 330.005 15 15 1143 3450.8614893617 2128.63999999999 3831.44664285714 2388.47883333332 1204.86666666666 1708.16090698242 1803.5426 1535.16134033203 2425.65016666666 1635.58181818181 1640.88 841.600000000012 1083.54999999999 1082.532 1413.08515760634 1810.56272727273 348.687927246094 1811.16 1844.37530822754 2169.37875 952.607855902778 822.168930053711 49.5653686523438 807.061777750651 196.086318969727 399.838293457031 [M+2Na-H]+ 153.985 [M+2Na-H]+ 153.985 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M199T401 0.313099402989976 4.32952792824582e-05 0.00216450216450216 0.00033312997285593 0.00565386624040257 1 1 1 1.11032321225388 Sc:Vv 0.283887730726287 7.70413332537167e-09 down 2279 M199T401 199.059346253405 199.05797531889 199.061319797899 400.848 398.114 405.828 20 20 3076 10679.8110638298 18062.7392578125 12353.0964374999 9662.20111999998 18350.6435618681 8687.95200000001 9181.10368421054 8238.52408333337 8438.81973333337 10212.488 10225.7673636364 7144.43512499997 15856.0281238556 12697.4515237247 8422.48170909091 9882.71523809525 4353.66923076924 7020.35032 5211.48704761905 7699.51069767442 7185.31777777776 10211.7276611328 10886.2288888889 14044.477742513 11609.9265555556 8076.99375000002 [M+H-H20]+ 216.064 98 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sn-glycero-3-phosphoethanolamine L-1-GLYCEROPHOSPHORYLETHANOL-AMINE 1 cis-(Homo)3-aconitate C20582
M199T431 0.172660860148031 5.53919860394203e-05 0.00216450216450216 0.000392074081490715 0.00565386624040257 1 1 1 1.2995071140683 Sc:Vv 0.0575240852731544 3.89557740721742e-09 down 2284 M199T431 199.070843989111 199.070257620215 199.071712410327 430.8665 428.756 432.043 22 22 17017 24260.2915384615 49158.2483333333 52339.6893333334 49634.7115999999 43469.2229473683 26660.3766666666 26666.8355263157 24317.8745263158 24150.8348888889 24787.18935 24532.49935 24102.848 23016.3110526315 20472.495 39217.2909000001 43926.4989473684 60832.8421052632 25746.3347368422 40067.5247 45656.2098750001 10615.4907741547 8467.39804077148 10787.6032276154 7884.13428571427 10026.523579317 2893.08427272729 [176][M]+ 56 6 67 TRUE FALSE 1 score{0.9873}adduct{(M+H-H2O)+}name{O-Desmethylnaproxen}labid{n00876} 0 1 1 O-Desmethylnaproxen HMDB13989 - - - 162920 2 mimosine;DIBOA MIMOSINE;CPD-6365 4 L-Mimosine;Clavaminic;2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate;DIBOA C04771;C06660;C06050;C15770
M199T463 135.179878338549 7.63272586254678e-08 0.00216450216450216 5.78778737440124e-06 0.00565386624040257 1 1 1 2.38103194133335 Sc:Vv 0.459954998732614 1.30859541033979e-08 up 2278 M199T463 199.041744836383 199.041237867426 199.047240491274 463.339 452.012 470.905 14 13 28201 2404.22380514706 5160.97659024325 2112.86810302734 1428.20440488873 3083.40276561064 2967.04174041748 7386.90147058822 24372.1962400001 35705.4075526316 36528.9066666667 47347.9475 45161.1271555556 16656.9734117647 28721.0736842105 3035.53161621094 2006.72539605035 7352.92646743312 3307.82178519113 2682.55177666159 2601.08381922105 113203.015636363 167224.095454546 128946.044516129 239463.12109375 152484.410702703 165798.054545454 127 6 56 TRUE FALSE 2 score{0.9998}adduct{(M-2H+3Na)+}name{Ornithine}labid{S0208};score{0.9995}adduct{(M-2H+3Na)+}name{D-Ornithine}labid{S0310} 0 1 2 Ornithine;D-Ornithine HMDB00214;HMDB03374 Organic acids and derivatives;Organic acids and derivatives C00077;C00515 70-26-8;348-66-3 6262;71082 0 - - 2 Dechloroethylcyclophosphamide;2-Dechloroethylifosfamide C16550;C16555
M200T179 0.183174640869831 0.000189394518468189 0.00216450216450216 0.000940334186499363 0.00565386624040257 1 1 1 1.39438470361658 Sc:Vv 0.23480052406218 0.229203057521811 down 2318 M200T179 200.127429235584 200.126335585577 200.128470604153 179.1275 171.068 192.898 30 26 7701 60339.5672413794 83966.21028 72781.3563636364 50092.5987419354 56081.4060625 80648.0225185185 42470.6790434783 61524.6016981132 39270.6324242424 38924.0451081081 39140.9731428571 47282.3858571429 30347.8804137931 57425.4118235294 36287.0819666667 35863.375483871 45197.3814285715 36160.9213333334 26044.9916129032 50261.992 12859.6171935484 9177.47490566038 14913.3097297297 32868.8287878788 22190.8768421053 8225.07833333335 [M+CH3CN+Na]+ 136.106 [M+CH3CN+H]+ 158.088 107 13 44 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M200T262 0.250893122516246 0.000351150263294366 0.00216450216450216 0.00148988583383322 0.00565386624040257 1 1 1 1.17938140244964 Sc:Vv 0.760667822024766 0.156632872858425 down 2306 M200T262 200.044024072455 200.043456738543 200.044600321013 262.447 259.084 263.529 23 23 510540 1281726.97872727 751596.805034481 372682.80375 788319.828461539 1449871.22830333 2041103.3664 3228955.19307692 2926477.824375 909495.6444 584605.302206896 477740.543309326 1680230.49680769 1781543.46258334 171237.296 1602799.31532 1223123.572 1115917.57170371 1485232.46869565 2156468.59884616 802023.709615385 1259052.73982143 592274.447431579 169201.986666667 316245.254206897 104046.015652174 170170.7025 59 3 288 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M200T278 0.056295778871186 0.0002761645257385 0.00216450216450216 0.00123973513902541 0.00565386624040257 1 1 1 1.89579804984847 Sc:Vv 0.721909658747668 0.138778491506369 down 2305 M200T278 200.044227861461 200.043441193495 200.044528270323 277.818 273.271 279.254 24 24 660185 4758267.13856001 2178593.26714287 2722036.65381819 2235125.33671429 3531092.24274074 3212298.97541667 4515099.36918919 3192076.37333334 1062766.74717391 1135497.75 803883.507142856 1762494.38916667 2157872.033625 342307.304347826 2738030.30800001 1963531.15285715 2122747.07072727 3017483.2525 2689292.95421738 3875069.93060869 1211112.879 230425.078233507 83043.5315072196 249753.560000001 32362.4998636364 100798.811416667 [178][M]+ [M+H]+ 199.043 45 2 288 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M200T359 0.10080911026094 6.62747738925751e-07 0.00216450216450216 2.12314037235696e-05 0.00565386624040257 1 1 1 1.64998665141783 Sc:Vv 0.171831644753555 0.0156974036307275 down 2309 M200T359 200.067805361285 200.066844632858 200.068426431491 358.815 356.723 362.954 26 26 58449 226401.9975 190962.973157894 239131.46 289193.781904761 209559.03835 206398.192 167422.152631579 142535.6259 136951.15005 133282.113689655 129663.521052632 137659.487 114890.594 81895.3757894736 101107.9863 47155.0200000001 89848.4944444444 75027.3110526314 69709.5838125001 85102.7955555555 44886.0431250001 23690.34 19531.6376470589 13134.4933333333 17312.192 19448.9273469388 [179][M]+ [M+K]+ 161.105 12 18 13 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 12 3-(Uracil-1-yl)-L-alanine;Isowillardiine;5-Nitro-2-furancarboxaldehyde;2,4-Dihydroxylamino-6-nitrotoluene;2-Amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene;L-Carnitine;(S)-Carnitine;2,4-Dinitrotoluene;2,6-Dinitrotoluene;Nitrofurylacrylamide;3,5-Dinitrotoluene;5-Nitroanthranilate C03584;C08289;C15178;C16402;C16414;C00318;C15025;C11006;C11008;C14306;C19410;C19788
M200T388 3.61834375493368 0.0030459319807118 0.00865800865800866 0.00791578742202225 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.0441611236934 Sc:Vv 0.32910906212308 0.158423742584886 up 2317 M200T388 200.113533715847 200.11181170723 200.114504730864 387.546 385.932 389.421 20 20 10611 6704.104 3610.8 20549.12 2529.2768 6620.76642857145 4668.48289388021 10498.646 8376.01762499999 12451.5594285714 10274.100625 10401.9623529412 19658.9228474935 10700.347125 7774.46472222221 19033.97625 54309.6670000002 4202.59666666666 5767.08629999999 24820.2472631578 6772.88125 34190.4069073017 37198.6590270996 13432.539 26420.0951143153 32630.9791666667 8569.15907692306 73 1 60 TRUE FALSE 1 score{0.9983}adduct{(M+NH4)+}name{Harmane}labid{n00659} 0 1 1 Harmane - - - - - 4 D-sorbitol;D-mannitol;L-iditol;galactitol SORBITOL;MANNITOL;CPD-369;GALACTITOL 7 Mannitol;D-Sorbitol;D-Iditol;L-Iditol;Galactitol;L-Glucitol;Lathyrine C00392;C00794;C01489;C01507;C01697;C01722;C08290
M200T391 3.2126870426759 0.00497276445339773 0.00216450216450216 0.0117328500258072 0.00565386624040257 1 1 1 1.07364592853521 Sc:Vv 0.139505155275672 0.115400812079464 up 2307 M200T391 200.054571888555 200.04564811335 200.055414665537 391.04 383.287 394.971 16 16 10611 3557.88750000002 8364.0883214614 2188.51090909091 9897.24824793198 11878.1954345703 7259.24730727252 13091.821625 10677.1 11838.4019333333 13535.66 16017.4438888889 15004.87434375 13534.2225 14693.3887222222 19637.5387250115 38052.3201545267 6310.2801657284 8949.58668069278 23833.855520148 8731.15699319279 33213.04 34265.3850000001 32499.8400000001 30220.8916470589 34061.6652631577 33179.52 [M+H]+ 199.05 26 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Clavulanic;Isoclavulanic C06662;C11833
M201T263_1 0.235507792372562 0.000151000940298232 0.00216450216450216 0.000801860006814051 0.00565386624040257 1 1 1 1.21808481439158 Sc:Vv 0.819913705652272 0.206248044013505 down 2328 M201T263_1 200.545381205111 200.54475002062 200.545981036873 262.533 259.532 265.27 23 23 96806 198484.844190476 104142.462222222 66420.2386153848 118130.43 214043.548478261 318867.25147826 558901.031 554199.989714286 142994.868076923 92000.8396999998 71340.877138578 279883.69684 300326.0375 21559.9767127404 279539.641624999 182191.223833333 176734.986482758 232489.760869565 350510.509518519 119487.59888 202177.457034483 48389.9543333333 26499.19424 45187.8126206897 20824.7374074074 21120.7929970877 [181][M]2+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M201T263_2 0.21615196962642 6.38649073897814e-05 0.00216450216450216 0.000431572750017314 0.00565386624040257 1 1 1 1.28678011384934 Sc:Vv 0.769851283337455 0.148771398960443 down 2333 M201T263_2 201.045926179885 201.036867445422 201.046718965616 262.572 252.704 263.242 15 15 30186 66608.5245703125 34058.0153283691 20234.0073010254 32012.7319999999 66983.0028636363 88861.5840000002 149322.031916667 127085.383148148 41280.849058787 24304.4053344727 21816.2113636363 69900.95196 81145.7911304349 8416.80914541391 70153.3214135742 47618.2799999999 53787.3941785714 57970.5604761905 89532.3622800002 33771.94032 58112.1962571429 13928.8126307896 10124.700625 11402.9133898926 5801.95240966797 8393.50482072501 [181][M+1]2+ 19 1 104 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M201T277 0.239246972570455 0.00326130018863166 0.00216450216450216 0.00835361793414867 0.00565386624040257 1 1 1 1.24249715754733 Sc:Vv 0.470529164079468 3.58587954100574e-08 down 2331 M201T277 201.006380693627 201.005329365287 201.007370672047 277.029 261.391 283.289 23 20 14695 64428.1616842107 28572.417 73465.9674482758 29166.0994166667 41588.6397333334 56797.0971428571 50538.3044047619 43298.624 23739.02325 28064.063125 23591.955 24045.0592307692 31479.6678000001 4387.42799999997 36638.224375 23787.3725833333 39073.565 26520.0384 19172.4 92862.2750769231 58347.4802293044 13760.3478303132 3812.67955998012 11801.7279866536 2037.04342440901 6405.7325592041 [M+K]+ 162.041 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M201T278_1 0.0585063066702528 0.00035774071989368 0.00216450216450216 0.00151136917573227 0.00565386624040257 1 1 1 1.8846057640516 Sc:Vv 0.724678190780746 0.146798424489746 down 2327 M201T278_1 200.545737465096 200.544806152413 200.546146576923 277.848 270.167 279.254 25 25 116061 794358.204640001 394581.52904762 483448.507190476 384970.823700001 571419.439043479 553605.824869564 725051.994891892 506790.326666667 163127.313652174 182176.19805 127199.660714286 287700.717741936 351873.900000001 54696.2652499999 493219.974000001 315854.670000001 366798.030714286 481336.395 412683.269538462 655474.382416666 219943.814045455 36999.5773333333 23097.6735294118 43788.6086666665 4184.64362276517 17101.2712 [180][M]+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M201T278_2 0.0650753783786568 0.00021037281830049 0.00216450216450216 0.00101711991973783 0.00565386624040257 1 1 1 1.84031533126749 Sc:Vv 0.721684741920181 0.151116182916453 down 2332 M201T278_2 201.045928877917 201.04525415566 201.046517706261 278.02 271.464 279.254 22 22 32857 225535.556888889 97696.426666667 116600.5321 100460.906 157390.877727273 151868.408083333 206012.36978125 150066.611434783 49066.7945217391 54278.9400000001 34347.9106666666 83307.2501739131 95894.1746 15942.2044372559 129041.002432432 84234.5957142859 107922.353285714 139611.863333333 123534.804260869 169260.008857143 58329.1842041016 14028.6864471436 5391.41800000004 11540.9182258064 2006.34813983624 6456.28628571427 [178][M+1]+ 45 1 104 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Acephate C14426
M201T316_1 0.203821720272154 0.00425850687175185 0.00216450216450216 0.010372335879674 0.00565386624040257 1 1 1 1.32864024223556 Sc:Vv 0.658959556040117 4.50096646681709e-09 down 2326 M201T316_1 200.545830882241 200.544784018647 200.546469353421 315.936 296.68 320.196 39 26 109574 529930.496666667 505182.164210528 342593.04 785133.223157895 1082445.5718421 647433.043947368 1324303.73924324 708448.415 451391.055315791 323253.987777778 273777.677894736 580740.271999999 786644.995555556 87061.719411765 660314.386461539 568114.625799999 862315.710810811 874119.361405405 913613.748916665 673137.492078947 691667.143739131 278971.684447368 36589.194736842 222812.482432433 22142.2707692308 83113.0010344827 [177][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M201T357 0.120021997941257 0.00164475584894547 0.00216450216450216 0.00487702257655786 0.00565386624040257 1 1 1 1.54866521417502 Sc:Vv 0.154592331753474 0.124480226066014 down 2335 M201T357 201.070999577535 201.063498248318 201.071797747039 357.462 352.695 362.334 23 23 6303 31032.3973333333 19101.18 22203.6636774194 34675.7885937499 31684.6121666666 29341.9703846154 17690.4197826087 11214.6117 14796.7659473684 13927.2776666667 15647.9255 16972.0457142857 17818.1147368422 17685.8969565217 31045.2085652174 15229.8434782609 17314.62375 25506.5591666666 34019.4501481482 19740.84948 2143.87599999998 2938.88000000001 8435.95601690383 740.949999999998 8413.07484130859 7587.4353515625 [179][M+1]+ 12 1 44 TRUE FALSE 0 0 1 0 - - - - - - 1 O-ureidohomoserine O-UREIDOHOMOSERINE 1 p-Hydroxyphenylacetothiohydroximate C17239
M202T219 22.1265073045702 1.07279727988744e-08 0.00216450216450216 2.03433509994139e-06 0.00565386624040257 1 1 1 1.67910708171768 Sc:Vv 0.153672407511435 0.0328894240789088 up 2355 M202T219 202.070391239161 202.069626974293 202.071175254236 218.6085 213.513 231.136 16 14 47203 4688.95792107833 5481.59209187825 3846.4393750359 3337.20241546631 3057.05938339233 3475.15539550781 31607.8449 32675.748 40440.3078947369 45014.4078947368 44440.9094736842 36357.2444444445 33358.8172105263 41163.858631579 2695.98889160156 1797.09081492705 2623.7214070638 1785.27373123169 1559.19688146255 2315.69482421875 83879.6917894735 87355.0057894738 102306.936789474 157715.822105263 97329.6736842104 66753.9612 161 11 128 TRUE FALSE 0 0 1 0 - - - - - - 1 2-oxo-3-carboxy-4,5-cyclopropylhex-5-enoate CPD-9738 16 D-Glucosamine;1-Amino-1-deoxy-scyllo-inositol;D-Galactosamine;D-Mannosamine;Nojirimycin;beta-D-Glucosamine;Kanosamine;neo-Inosamine-2;L-Altrosamine;D-Allosamine;D-Gulosamine;L-Idosamine;D-Talosamine;7-Aminomethyl-7-carbaguanine;3,4-Dihydroxymandelate;3-O-Methylgallate C00329;C01214;C02262;C03570;C06763;C08349;C12212;C17578;C21035;C21038;C21048;C21051;C21060;C16675;C05580;C05616
M202T231_2 0.30998265539876 0.00716367652138841 0.00865800865800866 0.0158284805228272 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.07880547277745 Sc:Vv 0.220722180919817 0.0571965334412887 down 2369 M202T231_2 202.179362147855 202.177181094327 202.182167810236 231.421 227.91 236.875 14 14 1666 4137.23288102584 6721.87705882353 3119.13158333334 4905.27018518519 5908.66819565217 7344.00389655173 2455.77309090908 2825.30221428571 3242.5864151001 4306.03594909668 3747.69831578948 3127.00798596834 2798.53946261936 4229.48222222222 2513.42009090909 2960.93394559972 2604.16018676758 3373.05623118083 2781.30178154839 6130.12257446808 1617.1974 790.498199999999 2975.42352134303 3680.32791940789 472.679999999999 2314.57782440186 146 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 6 11-Aminoundecanoic;gamma-Undecalactone;Citronellyl;11-Undecanolactone;Undecylenic;2-Ethylhexyl C19325;C08571;C12295;C13823;C13910;C19420
M202T263 0.228216847711686 1.89974706143508e-05 0.00216450216450216 0.000188214085204133 0.00565386624040257 1 1 1 1.25589244878718 Sc:Vv 0.79240137272861 0.17388840549564 down 2352 M202T263 202.040106455929 202.039739886885 202.040823357999 262.711 260.358 265.27 13 13 17771 36016.2862380953 21334.3805603027 13239.0032971191 21137.5152060191 38426.804347826 55569.9320000001 99782.2504 87655.3995789474 25250.28 16268.1083679199 14087.9846731333 45475.3320000001 48081.1419090908 6474.33522583008 46357.1447307691 40133.5317931034 34397.3415666667 38997.6222380953 61972.0356666667 23675.7714729309 31667.5448843149 10660.6595371791 7539.36887084961 9057.5642578125 3989.51366577148 4753.90615408761 [181][M+2]2+ 19 1 28 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M202T278_1 0.143203857433909 0.0025205066392637 0.00216450216450216 0.0068391580233911 0.00565386624040257 1 1 1 1.52233848998341 Sc:Vv 0.615474549551793 0.220811922527437 down 2347 M202T278_1 201.546648617699 201.544764298853 201.548767808262 277.7505 261.473 279.026 22 18 5477 27500.2116923077 17329.13822 17493.4219411764 14835.7455 23002.895 23308.1511428571 26051.8093043479 25848.3131904761 7613.70048939098 10311.1620000001 6221.8910369873 18400.1356578947 14458.188 2846.68330535889 19234.7505 12934.516 17695.07925 21348.3977142857 22689.9531428571 25927.9416440678 8874.26666666665 2123.24866120712 374.548955502717 1780.33924102783 0 1605.75628107244 [180][M+1]+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M202T278_2 0.0604151489780817 0.00088188065302518 0.00216450216450216 0.00301164628855618 0.00565386624040257 1 1 1 1.88979434334868 Sc:Vv 0.722548709843237 0.131290146714362 down 2351 M202T278_2 202.040201707218 202.039443935975 202.040922012556 277.962 275.693 279.254 22 22 20846 135367.869 58383.1019615385 78102.9613636364 69310.4420000003 105681.266857143 96215.2345000001 126079.227615385 81512.1333333334 28728.9820952381 33031.0135555555 21246.91 50720.4730000001 68190.65092 7492.9033333333 77649.5460000002 54337.3200000001 54258.6037142858 82566.3841304347 72507.771869565 108909.477142857 36876.192 7865.33880615234 1246.91759765625 9181.4903846154 727.972490750826 3903.7198353643 [178][M+2]+ 45 1 28 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 6-Thiourate C16613
M202T312 0.255992895812908 0.00271345293738769 0.00216450216450216 0.00721688075170832 0.00565386624040257 1 1 1 1.18349585857775 Sc:Vv 0.435068013050916 0.105404129716725 down 2350 M202T312 202.03972403045 202.03404369144 202.041870544722 311.75 296.68 320.645 40 26 15720 77586.3582352942 81721.6282352944 98486.0250000001 73823.19945 64172.1356249999 153361.295594595 110664.499555555 87081.5567647057 53202.5011764707 52518.5769230768 44772.8202222223 148616.42 103686.12888 61054.6697894736 76319.8182352942 82462.8599999999 116099.20364 57967.6500000002 53150.6267499998 57181.1566874999 75645.3584210525 50622.2538461539 15941.7979166667 22169.3333333333 46158.7908461537 7662.96307692309 [M+Na]+ 179.049 38 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 L-cysteinyl-glycine CYS-GLY 0 - -
M202T316 0.286638145716639 0.0106519744702906 0.0151515151515152 0.0219310831920319 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.10144728267804 Sc:Vv 0.607188562600374 2.48088909882748e-08 down 2348 M202T316 201.547931701224 201.545058754854 201.553094208046 316.084 305.846 321.616 24 23 5234 16424.9451818181 16941.9971428572 9717.94835294118 23912.68275 34043.8245 43492.2333333334 50237.4538333333 27602.8645263158 19304.0757619048 19002.06 11680.7795217391 21694.7454117647 35282.8192340426 2602.390125 29923.7648518519 21146.0458823529 22813.1341666667 51316.3493023257 32764.1641250001 16974.1000000001 66835.5641707316 4456.44710526314 5921.69955000001 12566.6915168762 2723.62020874023 6357.82770714393 [177][M+2]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M202T359 0.326078834898381 0.00453276345512068 0.00216450216450216 0.0108766061026812 0.00565386624040257 1 1 1 1.1150341831889 Sc:Vv 0.124658422421406 0.100424212215594 down 2353 M202T359 202.066140297169 202.064685545394 202.066860719389 358.816 356.871 360.824 18 18 5243 22288.1675789474 18195.26009375 21711.4363636363 23026.4079999999 19821.3485714286 18719.0210526316 13737.0422222222 11682.624 13473.3712941176 15320.26375 11465.7709090909 14297.6174316406 11729.375625 10567.877118279 12183.0947368421 9824.04742857143 9312.47857142856 7865.72052631577 12183.8248275862 9074.77733333333 8618.57799574908 10539.5173020136 7962.56510416667 1910.24044478567 8917.33832465278 8481.46106495577 [179][M+2]+ 12 4 64 TRUE TRUE 0 0 1 0 - - - - - - 2 1,2-dinitroglycerol;1,3-dinitroglycerol CPD-144;CPD-145 0 - -
M202T374 5.81677031233113 0.000677451847978046 0.00216450216450216 0.00246131068500553 0.00565386624040257 1 1 1 1.30540516625314 Sc:Vv 0.175292584802496 0.029106306676529 up 2354 M202T374 202.070256105071 202.06984568679 202.070876913325 374.186 369.014 380.084 15 15 15037 7276.5774790446 5197.82964797247 8521.14954223633 1193.60799999999 7532.76902160644 6914.50633603051 16324.7165714285 21537.5224 24535.6926315789 29367.7738095238 24691.3176190476 20764.5623809525 23789.7328571428 24965.59855 4914.75962611607 4782.0592412534 5344.73433837891 3936.77911376953 4827.0390181108 6654.24174097965 36993.61805 37809.5021818181 69345.5631 44016.534 70737.7500000001 57919.2364 3 4 64 TRUE TRUE 0 0 1 0 - - - - - - 1 2-oxo-3-carboxy-4,5-cyclopropylhex-5-enoate CPD-9738 17 D-Glucosamine;1-Amino-1-deoxy-scyllo-inositol;D-Galactosamine;D-Mannosamine;Nojirimycin;beta-D-Glucosamine;Kanosamine;neo-Inosamine-2;L-Altrosamine;D-Allosamine;D-Gulosamine;L-Idosamine;D-Talosamine;7-Aminomethyl-7-carbaguanine;Dibenzothiophene;3,4-Dihydroxymandelate;3-O-Methylgallate C00329;C01214;C02262;C03570;C06763;C08349;C12212;C17578;C21035;C21038;C21048;C21051;C21060;C16675;C20125;C05580;C05616
M203T218 6.41671747683761 0.00235345708701506 0.00216450216450216 0.00647275767785708 0.00565386624040257 1 1 1 1.4491471438559 Sc:Vv 0.240966228421907 0.0898563790710939 up 2384 M203T218 203.072884235143 203.069728965811 203.074485572575 217.549 206.931 233.308 17 16 4007 2000.88694736842 3634.16873604911 3658.21971206665 329.992 3561.72527754934 3032.51753234863 3725.6112 5395.32 4999.99194117647 7850.128 7200.3516923077 6749.00357142858 4987.37127777778 5507.27066666666 4809.30137634277 3342.34181128608 3721.98503561581 3241.09838019477 4256.82217005679 2014.336875 11820.8088888889 12850.8626363636 11970.9283333333 21780.9351724138 10668.3564705882 21113.8018077504 154 1 298 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M203T231 12.0395882154129 0.000928805554547643 0.00865800865800866 0.00313936658067008 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.66324512757371 Sc:Vv 1.0472974873428 1.4265565771585e-07 up 2396 M203T231 203.107950369098 203.105483236633 203.119058182146 231.468 229.156 249.795 13 13 35289 3865.29 2034.77647058824 4282.20818181818 1643.65555555556 78370.1752232143 3770.81779999999 2464.385 17497.0184211731 44411.0481578282 5558.13573333333 5815.54316666667 36056.605242048 3513.7678 8197.81714285714 19928.8332366943 2696.5442 4946.37625 49123.225402832 17301.1212158203 7178.08064516129 33298.8380019244 33668.5546112061 11116.5605831146 54911.2843275804 10881.4913978577 10931.8216753006 [M+Na]+ 180.117 146 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M203T278_1 0.166997703296951 0.00263183964785231 0.00216450216450216 0.00705977116290957 0.00565386624040257 1 1 1 1.4381248220797 Sc:Vv 0.588055174357576 0.189563656233042 down 2372 M203T278_1 202.542347866771 202.540797444811 202.543541135684 278.333 263.307 280.113 13 13 4247 21638.4552083334 11485.9657142857 8777.33861538464 12333.1206153846 20550.3915789474 16101.2657398897 18885.4898636364 17309.8593733046 7228.43226382607 7182.36600748698 5492.66772291395 10543.8838235294 5724.47857142863 3154.67827351888 14595.4656 12749.1863529411 11605.1191764706 14358.171 14933.0338935852 16043.2389473684 8434.02405503217 1888.77868652344 390.620249430339 1214.67645874023 0 398.215942382812 [180][M+2]+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M203T278_2 0.116064944341384 0.000143577237950372 0.00216450216450216 0.000773366845620819 0.00565386624040257 1 1 1 1.49047841618947 Sc:Vv 0.365871068280918 0.288707708755948 down 2381 M203T278_2 203.051883543032 203.051523269139 203.052499690652 277.6465 270.167 285.953 26 26 312585 2387819.87192858 1248998.64266667 2108546.54246154 1689469.52 1897013.40195834 1410556.85132 997906.676000003 592940.081039999 389480.41604 961143.181468752 688444.649206898 348144.590079999 509721.161538463 613457.416 1258341.54130769 851759.13857143 924015.966461538 1286504.7168 828644.757652173 2651666.589 326835.670390244 246677.376933333 518200.144000001 391238.255833334 99740.4225714287 155453.653846154 [178][M+3]+ 45 23 744 TRUE FALSE 1 score{1}adduct{(2M+Na)+}name{Acetic acid, methoxy-}labid{n00042} 0 1 1 Acetic acid, methoxy- - - - - - 28 L-gulose;scyllo-inositol;myo-inositol;β-D-mannopyranose;α-D-galactose;β-D-galactose;epi-inositol;β-D-fructofuranose;α-D-mannopyranose;keto-L-sorbose;1D-chiro-inositol;aldehydo-D-glucose;α-D-galactofuranose;hamamelose;α-D-altrose;β-L-galactose;aldehydo-D-tagatose;keto-D-sorbose;L-rhamnonate;keto-D-psicose;L-glucose;β-D-glucopyranose;aldehydo-D-mannose;β-D-galactofuranose;α-D-glucopyranose;aldehydo-D-galactose;β-D-altrose;keto-D-fructose CPD4FS-6;CPD-8050;MYO-INOSITOL;CPD-12601;ALPHA-D-GALACTOSE;GALACTOSE;CPD-8059;BETA-D-FRUCTOSE;CPD-13559;CPD-15616;CPD-8052;CPD-15374;CPD0-2486;CPDQT-8;CPD-15762;L-GALACTOSE;TAGATOSE;CPD-9570;L-RHAMNONATE;PSICOSE;CPD-3607;GLC;CPD-15373;CPD0-2485;ALPHA-GLUCOSE;CPD-15590;CPD-15761;CPD-15382 44 D-Glucose;D-Fructose;D-Galactose;myo-Inositol;D-Mannose;beta-D-Glucose;L-Sorbose;alpha-D-Glucose;D-Aldose;D-Hexose;D-Sorbose;D-Tagatose;alpha-D-Mannose;beta-D-Galactose;alpha-D-Galactose;Sorbose;D-Allose;Galactose;D-Fuconate;L-Fructose;L-Fuconate;L-Galactose;D-Hamamelose;L-Rhamnonate;beta-D-Mannose;beta-D-Fructose;2-Deoxy-D-gluconate;D-Fructose;1L-chiro-Inositol;muco-Inositol;scyllo-Inositol;D-Altrose;D-Gulose;D-Idose;D-Talose;D-Psicose;beta-D-Hamamelopyranose;alpha-L-Sorbopyranose;D-Fructose;L-Gulose;1D-chiro-Inositol;L-Altrose;L-Idose;D-Galactofuranose C00031;C00095;C00124;C00137;C00159;C00221;C00247;C00267;C00737;C00738;C00764;C00795;C00936;C00962;C00984;C01452;C01487;C01582;C01680;C01719;C01720;C01825;C01906;C01934;C02209;C02336;C02782;C05003;C06151;C06152;C06153;C06464;C06465;C06466;C06467;C06468;C08351;C08356;C10906;C15923;C19891;C21032;C21050;C21066
M203T309 0.219954814911854 0.00120417543716443 0.00216450216450216 0.00382738324269861 0.00565386624040257 1 1 1 1.26227282926798 Sc:Vv 0.631409989844158 0.180760847450007 down 2371 M203T309 202.545175224659 202.542312658416 202.547378207304 308.815 296.68 319.957 23 18 5810 30179.4247058823 23460.8108571429 34064.66 40238.9178125 27602.7388 25618.96275 52743.7972631578 52112.1492093024 26620.7984 19091.8164934431 8293.82405555556 29691.8666294643 23861.79 5496.94770812988 25869.6186206897 12268.9618666666 17564.604 20504.5243333334 22239.5295769231 28234.9901250001 26701.8154285714 10425.0968715123 2368.54010009766 8979.84746862341 2856.31116158622 6850.89176722935 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M203T31 0.282805228815484 3.20011280190089e-06 0.00216450216450216 6.05433459158652e-05 0.00565386624040257 1 1 1 1.11442140491009 Sc:Vv 0.102107538044152 0.10083273409376 down 2402 M203T31 203.138508773873 203.137333076786 203.143328787541 30.781 29.441 49.533 28 26 70812 80920.95315625 91321.1315121951 97046.6553333333 101415.763529412 86455.6571739131 102436.284355556 68859.7597647059 84656.3216666667 61708.0868235294 71125.5991764706 81739.95425 67072.6211764706 71115.366 68071.3888888889 76496.3115 75265.1823529412 105515 111773.612192308 100207.054933333 116195.030826087 32174.7273 39704.9102222222 36168.58575 32857.6471428571 39593.6233846154 22968.8044444444 [186][M]+ [M+NH4]+ 185.103 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Otonecine;Ecgonine;Pseudoecgonine;N-Isovaleryl-L-homoserine C10356;C10858;C12449;C20673
M203T327 0.270224807425351 0.00138030557956968 0.00216450216450216 0.00425826625531376 0.00565386624040257 1 1 1 1.15609851865524 Sc:Vv 0.321488040529921 0.252736445208443 down 2375 M203T327 202.950268252849 202.948388583528 202.961770496047 327.34 321.315 340.697 33 23 3326 9479.96971428572 7342.0744444444 10548.432 5959.59000000001 6859.45555555551 5597.63749999995 6233.08400000004 4291.82875 4608.91974999998 3204.35999999998 3592.03928571428 1741.91000000001 5319.12388888889 4976.10381818183 6032.70203571428 4751.46099999998 5566.83416748047 4150.76249999997 5335.54144117646 6757.42499999999 3732.49333333331 3133.35840000001 1304.14181818182 4053.75011062622 8145.0466796875 2169.5367 [M+H-2H2O]+ 237.964 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M203T33 13.3446502538777 4.43377645668852e-10 0.00216450216450216 3.17948150078375e-07 0.00565386624040257 1 1 1 1.63282966666538 Sc:Vv 0.0646044017640199 0.031830751953194 up 2404 M203T33 203.178751421392 203.177798672505 203.179452985113 33.0875 30.632 54.727 32 20 38689 8015.14658476177 9666.73872413793 8299.22074408758 6674.22276200188 6696.71734439625 7074.05443653307 53307.6649523809 50484.2815238095 53548.0407 50575.03 55205.55 55156.5 57947.08665 57059.211 9036.33772222222 7010.47531578947 7792.56406643516 10716.8964545455 9411.7191 11974.545 123922.002 121736.682 151284.774 182765.16 147982.913684211 146564.336842105 [M+H]+ 202.168 [M+H-H20]+ 220.183 34 4 196 TRUE FALSE 0 0 1 0 - - - - - - 10 [4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol;artemisinic alcohol;1-deoxy-capsidiol;10-hydroxy-α-humulene;solavetivol;8-hydroxy-(+)-δ-cadinene;(11R)-dihydroartemisinic aldehyde;3-deoxy-capsidiol;(2E,6E)-farnesal;germacra-1(10),4,11(13)-trien-12-ol CPD-13626;CPD-7556;CPD-4662;CPD-11422;CPD-12884;CPD-9523;CPD-7558;CPD-4663;2-TRANS6-TRANS-FARNESAL;CPD-9411 18 2-trans,6-trans-Farnesal;alpha-Santalol;beta-Santalol;4-n-Nonylphenol;Butylhydroxytoluene;Caryophyllene;Cyperol;Isocyperol;Alismol;Nootkatol;(5S)-Albaflavenol;(5R)-Albaflavenol;Germacra-1(10),4,11(13)-trien-12-ol;Solavetivol;Pentalen-13-ol;10-Hydroxy-alpha-humulene;Artemisinic;(11R)-Dihydroartemisinic C03461;C09719;C09720;C14550;C14693;C16908;C16945;C16974;C17462;C17915;C17953;C17955;C19676;C19711;C19938;C20229;C20307;C20325
M203T39 5.31920557298196 0.000474977169391181 0.00216450216450216 0.00187141641438744 0.00565386624040257 1 1 1 1.30989736587969 Sc:Vv 0.235994528070445 0.241124138250038 up 2391 M203T39 203.106392759922 203.10529424169 203.110136200897 39.29 28.527 54.463 39 26 25910 25898.4871363636 6382.03494444444 6253.26666666667 3306.59625 9369.51375 4336.53994117647 19648.7055882353 27508.8744 24113.1651578947 41194.0298734177 23317.9858823529 27620.5315 27119.0405555555 27504.1 18115.063125 6467.38285714286 75761.03745 36835.8734166667 8605.52 33858.152 98573.6154545454 85601.4418378378 32212.9761904762 79715.5497 43326.96 70008.3745833333 8 8 143 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tremetone C08992
M203T417 7.43356101705168 0.00181921534665617 0.00216450216450216 0.00527590400361042 0.00565386624040257 1 1 1 1.48751211475201 Sc:Vv 0.959798953799361 7.57576413759898e-08 up 2387 M203T417 203.073382501704 203.071720252333 203.075399788356 416.6355 403.617 424.914 16 15 18113 2326.93666666668 3765.87300000001 19973.6052703857 7303.18166666666 4185.08999999997 2008.00020000001 33865.02 26786.997842642 5190.21711764706 3613.86694117647 4785.25499999999 16454.9231168307 3105.25866666667 4665.8817692308 18888.1977081299 7257.71593333333 7090.15125000003 7592.2777142857 16392.8314034598 8715.5221176471 28168.5507024129 9295.61764526367 9109.61542857142 20796.9201375326 37766.6226736215 16101.7051849365 [182][M+1]+ 14 8 136 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M203T435 0.254942605776887 0.00229059280907707 0.00216450216450216 0.00634554657311949 0.00565386624040257 1 1 1 1.11739943525273 Sc:Vv 0.91744512613279 0.157703652474643 down 2376 M203T435 202.996305681913 202.994339399756 202.997281647497 435.393 429.895 436.429 24 24 6627 10281.895 3874.39562500002 5753.08282111673 7437.2776470588 6089.65000000002 7945.24999999998 14678.2731666667 5042.42165853658 5948.12548065186 4724.83199999998 3334.86733333332 17967.2531578947 38349.9505714286 11488.7409375 10138.0568181818 5135.088 3552.12400000001 10489.1113157895 7277.7648888889 6445.68841176472 4405.52999999998 4751.01666666665 9004.7488235294 6064.00000000001 8988.58733333335 11090.1421176471 [M+CH3CN+Na]+ 138.981 7 3 76 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M203T48 0.194205438106455 0.00751807891380746 0.00865800865800866 0.0164569081715945 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.12798733037074 Sc:Vv 0.196100245430313 0.155772974922487 down 2374 M203T48 202.912598163845 202.911940793218 202.914008231931 48.054 45.603 60.486 16 15 1390 3955.56329268293 667.126062393188 3477.54 1457.36675 1646.48210525513 775.780438232422 5316.81347368421 5105.3328 5340.00984848485 3289.50216666667 3549.33663157895 3443.52211764706 4384.237 3614.78854285714 10623.248 1963.24907692308 2371.00372219086 572.163669128418 8680.9948 1209.41294117647 79.1190551757813 0 709.765653195588 83.3398312655362 186.585489355999 339.58021736145 [M+2K-H]+ 125.99 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M203T482 6.204798994707 0.000312255735951323 0.00216450216450216 0.0013622959983343 0.00565386624040257 1 1 1 1.24815183064885 Sc:Vv 0.444556014330132 3.19919103397491e-07 up 2377 M203T482 203.005946271025 203.005354129866 203.006488923393 482.372 469.065 494.015 25 22 8680 66454.6815172413 34185.8596910749 85651.6819529412 25934.272764706 91506.3136363637 92365.2895135135 70097.818063492 114852.1843375 82314.3152051282 49572.4580000001 132067.221 157071.329023256 41641.8248666665 80674.1217857143 92418.8829656233 65134.8720731708 47671.832739726 74279.4509090909 90873.334551282 46775.1427500001 83097.5828801935 67821.6873703003 81264.0149367088 32141.312 81499.1901190476 48400.5865 [M+K]+ 164.043 131 7 76 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M204T263 0.284982429271551 6.99317113403147e-06 0.00216450216450216 9.90994118566916e-05 0.00565386624040257 1 1 1 1.08571595108311 Sc:Vv 0.298295894184393 0.270152171480374 down 2418 M204T263 204.085908705456 204.085029731538 204.086602476521 262.821 259.684 264.124 26 26 27812 146657.83375 166708.908032258 221164.3965 172051.946 225139.039666667 152663.51016 123990.3126 116801.189538462 224191.848825243 124379.796875 113134.456857143 110355.491076923 110927.192115385 117383.8545 222490.676076923 124413.786 144422.401461538 268316.873329787 170682.9158125 133160.6556 85995.1022142856 57833.4720000001 81975.2783148148 59339.2977599999 48441.3987272727 43962.5228571428 [M+H-H20]+ 221.09 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 N-acetyl-α-D-glucosamine;N-acetyl-β-D-glucosamine;N-acetyl-α-D-galactosamine;8-(methylthio)octyl-thiohydroximate;2-amino-6-acetyl-3,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-4-one CPD-12541;N-ACETYL-D-GLUCOSAMINE;CPD-3604;CPDQT-414;A-PYRIMIDODIAZEPINE 14 N-Acetyl-D-glucosamine;N-Acetyl-D-mannosamine;N-Acetyl-D-galactosamine;N-Acetylhexosamine;N-Acetyl-D-hexosamine;N-Acetyl-beta-D-glucosamine;N-Acetyl-beta-D-galactosamine;N-Acetyl-alpha-D-glucosamine;N-Acetyl-L-altrosamine;N-Acetyl-D-allosamine;N-Acetyl-D-gulosamine;N-Acetyl-L-idosamine;N-Acetyl-D-talosamine;Pyrimidodiazepine C00140;C00645;C01132;C02711;C03136;C03878;C05021;C20328;C21036;C21039;C21049;C21052;C21061;C02587
M204T278 0.0139034194557386 9.83596141033217e-05 0.00216450216450216 0.000583458114537211 0.00565386624040257 1 1 1 1.93412088745586 Sc:Vv 0.412664956028846 2.4218107072409e-08 down 2416 M204T278 204.055196377002 204.054803367843 204.056139138945 277.7505 275.693 286.947 16 16 31939 176273.980222222 100651.324923077 186421.93408 145686.8605 163341.618601481 99572.66312 86749.2671724138 69037.3046386719 59462.8168381911 71372.4236296296 58240.6267500001 2930.22374999999 56585.8521652222 70066.391607666 101817.175 67977.9157500001 70854.16716 97272.9037916665 56683.6275238095 231946.82559375 38455.1942236328 39077.1261160714 31891.0454537528 27781.0062608695 19703.2673688616 31998.4835555465 [178][M+4]+ 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 L-methionine-D,L-sulphoximine CPD-9035 1 Calcium C18379
M204T281 0.233327414280423 0.0211441244895988 0.00216450216450216 0.0390621419899769 0.00565386624040257 1 1 1 1.1347169662967 Sc:Vv 0.251230834576866 0.251311527616975 down 2423 M204T281 204.086030360776 204.07980485253 204.08643938192 280.8315 273.241 284.731 18 18 23357 59344.9999999999 128576.912646484 48519.555882353 65170.1433214285 160322.00607666 64232.5163571428 31441.2439999999 51904.1883703703 58200.01043023 44331.2120476191 58274.7974137931 41444.2333333333 30354.8000000001 54050.8626774194 119504.204544067 94360.9339428711 64864.7188461538 116539.458274841 28623.1220000001 77854.1726129031 41367.3817407408 38577.3709847587 22167.8810139974 30400.6293750001 1275.51000000002 29417.0135200001 [M+H]+ 203.08 126 1 94 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 N2-Acetyl-L-aminoadipate;(5-Phenyl-1,2,4-triazol-3-yl)urea C12986;C15383
M204T313 0.0505899712517421 9.2215258364648e-05 0.00216450216450216 0.000558565065735789 0.00565386624040257 1 1 1 1.89823180410656 Sc:Vv 0.334958275887289 5.31887254218526e-08 down 2406 M204T313 203.543451351144 203.54271881557 203.554651929904 312.929 309.831 320.278 19 19 19452 66274.9942105263 46061.3064705884 33280.8731538462 39290.7352941177 54054.2860000001 47415.6478251139 48912.3120000001 48388.3529411765 37927.2778235294 30783.6647368421 23716.3680000001 35848.0014285715 36706.6200000001 12892.2417399089 30226.9736842105 21780.3851277669 38192.7589473685 19720.2838 83170.2523500003 40097.6544736842 1999.40549999999 3414.98776245117 1301.64873046875 9175.44252232143 1538.74240519206 1181.82666666666 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M204T315 0.265390382114141 0.000392351048610643 0.00432900432900433 0.00161798250328322 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.10426502662789 Sc:Vv 0.311428792599951 0.200690159789247 down 2417 M204T315 204.055656837414 204.05475765575 204.060163845445 314.638 296.029 320.076 38 26 34146 147918.578888889 357138.006923077 315006.093297297 289242.814736842 172027.048421053 281854.488736843 224830.057636364 306159.415466667 156708.228571428 138679.804833333 130837.744444445 147121.710526316 156180.05375 206134.48625 144317.073529412 200681.931 310362.037894737 285329.709631579 272146.339080001 329715.687901234 142275.914 248225.241857143 81505.4206060608 113634.019473684 69338.4300000002 77245.1666666666 [183][M+1]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 L-methionine-D,L-sulphoximine CPD-9035 1 Calcium C18379
M204T317_1 0.309839567340657 0.0232968658757284 0.00216450216450216 0.0424061390464373 0.00565386624040257 1 1 1 1.08160660510001 Sc:Vv 0.301259081409464 0.209894811595083 down 2414 M204T317_1 204.038545018373 204.029121434146 204.040725306117 316.9715 299.746 320.645 20 17 7249 20912.7040909091 25089.046875 15273.31249061 30099.7372222222 35872.1829333333 40026.0183333333 19527.9921777778 11261.3146470588 18761.5004210526 12638.1924615385 19698.8403167725 29673.9846235003 21450.5815454545 18186.2519999999 13502.4417333333 31746.8876876831 16611.5764705883 13094.8495 11677.5605 31523.5651888166 18062.7685764858 1009.25587499999 6624.8747656686 19552.7077263726 9848.66546736092 12225.1092857143 [M+Na]+ 181.046 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M204T32 6.02554549223523 6.3243891814386e-05 0.00216450216450216 0.000428563940093219 0.00565386624040257 1 1 1 1.34580510597272 Sc:Vv 0.209375689079043 0.204380472268124 up 2432 M204T32 204.181338177539 204.171763009382 204.183010871076 32.085 29.574 43.358 27 26 7147 3965.725 4292.3925 3940.93636363636 1575.41185185185 4810.16666666667 2085.3108 8523.7901 13040.5563584906 9461.47721428571 12292.17 12018.285 13373.6799183673 7757.68008 13155.228125 2269.24371428571 3272.17275 3437.511 4906.77627272727 1534.65325 4907.446 25744.55 25321.122 31225.47615 33323.1172105263 27636.96 26627.1536842105 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Propanoylagmatine C02581
M204T391 0.0915362118990481 1.86227218032819e-05 0.00216450216450216 0.000186021529516725 0.00565386624040257 1 1 1 1.53539244304575 Sc:Vv 0.0764603980204322 0.0406997872433701 down 2419 M204T391 204.08598868153 204.084974629147 204.08672082499 390.509 380.084 392.137 27 26 284981 844483.952380955 866595.627692308 984715.714285714 276725.698636363 409791.018 304964.08 351016.34835 314110.7154 306866.32005 312929.566714287 290464.4235 285736.887333333 292417.0725 251480.54295 383173.162105263 273094.82 486917.184736842 495934.579894735 111468.202263158 1009324.68421053 39806.325 47923.1154545454 95620.8894 60585.2073157896 85822.901478261 61121.676 [188][M]+ 95 11 527 TRUE FALSE 0 0 1 0 - - - - - - 2 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate;3-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate CPD-9737;CPD-9736 3 N2-Acetyl-L-aminoadipate;(5-Phenyl-1,2,4-triazol-3-yl)urea;Pyridostigmine C12986;C15383;C07410
M204T417 0.189066517145926 0.016249352222615 0.00216450216450216 0.0311472261634541 0.00565386624040257 1 1 1 1.04448959787084 Sc:Vv 0.50877812613569 0.121411666352681 down 2421 M204T417 204.085917447058 204.085109873492 204.086638145071 416.683 408.419 418.559 20 20 38473 199100.412307692 68605.0568421052 279937.480765958 29105.2666666667 38820.0352380952 37264.1085284689 35889.0967894737 41318.838090909 102469.997619048 86226.4507317073 70102.6694390243 29396.0333333334 40252.4342608697 33141.8076923077 50347.0825925927 34447.6326315789 38235.871887207 61681.9206562501 24940.1529947917 66967.4025925926 31588.9106896552 17901.2104980469 23369.2329483032 25295.6269565217 29132.16 24660.8683776855 [182][M+2]+ 14 9 849 TRUE TRUE 0 0 1 0 - - - - - - 2 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate;3-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate CPD-9737;CPD-9736 2 N2-Acetyl-L-aminoadipate;Pyridostigmine C12986;C07410
M204T433_1 15.537191596977 5.54337314826387e-07 0.00216450216450216 1.90521612700804e-05 0.00565386624040257 1 1 1 1.65098561707306 Sc:Vv 0.690969423996084 2.06634602803795e-08 up 2410 M204T433_1 203.996074078866 203.994346322308 204.000823634249 433.374 419.436 442.459 15 14 3417 904.200000000008 526.288899739583 973.668127441406 1127.12951660156 1107.76598205566 533.000000000005 1512.1943 4531.51906666665 3004.8 2461.18994140625 3104.01473684211 9800.38848000001 4507.76969401042 1813.82543945312 866.9572265625 921.241003417969 2063.995 1041.03844536675 1426.7386 668.380377875434 18260.428882353 12579.4598928571 4627.56882352942 6704.9134285714 3141.64285714286 4959.48492000001 148 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 S-carbamylcysteine CPD0-1386 1 Thiocyclam C11473
M204T497 0.37837647996307 0.0108656828491322 0.0151515151515152 0.0222945607778792 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.01796962594134 Sc:Vv 0.164286717730969 0.16301381484814 down 2431 M204T497 204.153044911946 204.151212269091 204.153764012023 496.583 488.866 519.42 31 26 7005 33953.986625 42555.8493220339 39484.5822222223 78958.7345249999 59992.51425 74212.2658974359 37596.4765454545 46566.4234666667 46984.2351777778 28577.4346999999 45629.4146842105 38498.9136818182 37102.4342926829 45401.7503999999 24731.6296296297 28121.0279166666 47750.431625 39874.0749166667 24002.1516 36126.9300000001 85459.4006086956 34347.2754285714 10549.6142 9789.86991176471 21414.1276333333 16239.6553846154 [187][M+1]+ 144 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M205T161 0.0992395934694607 0.000169445301874411 0.00216450216450216 0.000869562817170428 0.00565386624040257 1 1 1 1.64456247610571 Sc:Vv 0.618600244754726 0.256880688479011 down 2444 M205T161 205.05503379661 205.053873677346 205.055720958549 160.851 149.255 167.187 28 26 14012 135691.56969697 31629.2225142857 74708.8847078652 124036.309700935 145497.709 134606.301981132 41590.9756486487 19109.6145454545 39350.503908046 22703.07025 36391.275959596 75874.5648484849 100768.115341463 99709.8582985075 56734.8743333333 54472.3265806452 23980.6821034483 56878.7581818182 55694.9066666666 38698.2315945946 9732.52111764707 10135.6126428571 18330.5375384615 50892.6415135135 22614.108 59085.2778 [M+Na]+ 182.068 [M+H]+ 204.046 33 5 237 TRUE FALSE 0 0 1 0 - - - - - - 1 2-(2'-methylthio)propylmaleate CPD-19477 2 Azatyrosine;(R)-2-Aza-beta-tyrosine C21325;C21326
M205T248 0.188267151617985 0.00173319700483426 0.00432900432900433 0.00507147764704739 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.04488941151159 Sc:Vv 0.0551647571552535 6.83295224835207e-09 down 2449 M205T248 205.081330769584 205.080810051824 205.083603037971 247.892 246.094 249.88 21 21 260690 274604.966027 128777.790909091 660881.420857747 178344.456190476 222376.386657715 88468.6598095237 389061.891 333176.89615 342900.3205 372535.517000001 368111.757 334018.766315789 350738.772838774 359447.26545 557906.67195 1534820.42111112 179110.187454546 140073.41085 970117.566157893 137216.045714286 29354.1714285715 38506.5257142858 129234.538037109 23203.0632857142 80350.5969 80650.0365 94 19 590 TRUE FALSE 3 score{0.8733}adduct{(M+H)+}name{Tetramisole}labid{n00803};score{0.8388}adduct{(M+CH3COO+2H)+}name{1-Naphthol}labid{n00330};score{0.8216}adduct{(M+H)+}name{Gly-Glu}labid{n00802} 0 1 3 Tetramisole;1-Naphthol;Gly-Glu HMDB41288;HMDB12138;- Lipids and lipid-like molecules;Benzenoids;Organic acids and derivatives -;C11714;- 3913-2-8;90-15-3;- 19800;7005;- 1 (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate CPD-14443 4 Levamisole;Dacarbazine;2-(Acetamidomethylene)succinate;(2S,4S)-4-Hydroxy-2,3,4,5-tetrahydrodipicolinate C07070;C06936;C01215;C20258
M205T261_2 0.186579859220031 0.0152615138017669 0.025974025974026 0.0295746856382683 0.0457561617285921 0.888888888888889 0.638888888888889 1 1.05599655870498 Sc:Vv 0.147019419701872 0.13352307296554 down 2447 M205T261_2 205.081264213626 205.08082501496 205.081825128703 260.759 258.854 262.332 26 26 718555 824468.33722807 239464.238 2130254.8115 303865.433619048 597260.469962264 94850.2902857146 764418.875142857 747853.086190478 855376.180285717 788865.641052632 791754.85047619 707348.8125 1077371.21773585 739382.889100002 1136583.908 4255614.59899999 318726.94 202263.915789474 1785779.1138 251728.749666667 41402.1861818182 57902.0305499999 618357.3814 31811.3399999999 121899.84168421 149238.4579 [189][M]+ [M+Na]+ 182.095 42 17 1155 TRUE FALSE 1 score{0.8733}adduct{(M+H)+}name{Tetramisole}labid{n00803} 0 1 1 Tetramisole HMDB41288 Lipids and lipid-like molecules - 3913-2-8 19800 1 (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate CPD-14443 4 Levamisole;Dacarbazine;2-(Acetamidomethylene)succinate;(2S,4S)-4-Hydroxy-2,3,4,5-tetrahydrodipicolinate C07070;C06936;C01215;C20258
M205T274 0.166154781146666 0.00103183982758987 0.00865800865800866 0.00339338205677596 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.3084116753982 Sc:Vv 0.245395415699721 2.01019237736155e-08 down 2451 M205T274 205.09669653641 205.095853524332 205.097307438709 274.368 272.714 278.088 26 26 419107 356473.125 320633.336666666 325542.505105262 1262828.07541177 510914.736 754475.361684211 434084.268625 315812.727631578 332448.835263158 512089.818947369 506756.286 298795.969666668 279536.694444445 431134.532499999 398710.829210526 410229.077777778 602984.809842106 431644.330666666 230450.499749999 864479.032181818 79089.7303888891 105573.663 37803.36371875 379054.112444444 39782.6206896552 90874.3680000002 [190][M]+ [M+H]+ 204.091 15 18 2906 TRUE FALSE 1 score{0.9732}adduct{(M+H)+}name{L-Tryptophan}labid{S0067} 1 score{0.9732}adduct{(M+H)+}name{L-Tryptophan}labid{S0067} 1 1 L-Tryptophan HMDB00929 Organoheterocyclic compounds C00078 73-22-3 6305 2 deethylatrazine;3-indoleacrylate CPD-801;CPD-11578 9 L-Tryptophan;D-Tryptophan;Tryptophan;Ethotoin;Vasicinol;Idazoxan;Nirvanol;Deethylatrazine;3-Indoleacrylate C00078;C00525;C00806;C07839;C10743;C10968;C14916;C06559;C21283
M205T327 0.28635133926932 0.000629623192299994 0.00216450216450216 0.00232489945724593 0.00565386624040257 1 1 1 1.10350023917811 Sc:Vv 0.171447385642962 0.109126290225846 down 2438 M205T327 204.965457108975 204.960614351185 204.967095081143 326.702 321.965 344.518 27 26 3013 7537.3195789474 6049.09111111114 11328.8578181818 6670.4657142857 6770.94857142858 5743.62857142855 5929.37550000001 3847.79137499999 4189.76628571426 4472.42999999999 4116.15750000001 3596.71500000003 3577.23876923076 3597.75000000003 5485.11211111113 4129.445125 3707.45999999998 712.579999999995 3811.39690909091 5484.94625000001 3773.80200000001 3069.83990909091 1351.866 4354.76250000002 1305.99666666666 1605.98454545455 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 5-chloro-4-hydroxy-2-oxopentanoate CPD-11020 1 Deamino-alpha-keto-demethylphosphinothricin C17948
M205T391 0.172404782834379 0.000145499172753974 0.00216450216450216 0.000780042760633137 0.00565386624040257 1 1 1 1.27596836645505 Sc:Vv 0.135361229791101 0.11665282497372 down 2448 M205T391 205.089170518941 205.085350476003 205.09029844738 390.509 387.063 392.137 25 25 32410 84339.6000000002 86727.9046153846 95966.8870588232 27404.9299999999 48207.1266666667 32343.6348 41998.5894761905 37292.7099999999 30430.5402631578 34170.5728421053 30413.8498125 31389.6825263157 36417.28 25245.0105263159 41538.905882353 27223.64 50841.3878947368 43094.0839411764 11731.1764705883 106531.523333333 10972.5884650735 8245.67181818181 15861.15075 11135.2421052632 18081.3551020408 9674.77899999999 [188][M+1]+ 95 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 8-(methylthio)-2-oxooctanoate CPDQT-29 2 2-Oxo-8-methylthiooctanoic;Mipafox C17224;C19008
M205T40_1 6.22854859591093 5.8512998655116e-05 0.00216450216450216 0.0004056234228704 0.00565386624040257 1 1 1 1.31543254190899 Sc:Vv 0.273551564833991 0.191162874075808 up 2454 M205T40_1 205.121599736074 205.120999835083 205.1227018483 39.792 30.218 47.459 33 26 16031 6020.88882352941 6210.23925 7933.90894736842 8191.93815 7657.44411764706 18371.4885283019 29119.335 19901.8515789474 17231.5273684211 32458.936173913 26348.6589130435 32509.2259107143 35327.864 17411.3612857143 9713.09166666667 7048.8 20352.3831875 17282.7310526316 5663.61741176471 35622.9182598425 49117.6416956522 82296.0231935484 31887.8571428572 45113.9657142857 108683.922162162 47072.5405652174 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 Triethylenemelamine;4'-Hydroxy-3'-prenylacetophenone;Plastoquinone-1;Geranyl;Decahydro-2-naphthoic C07642;C10702;C16694;C12294;C14113
M205T479 4.59493519517561 1.13618555014071e-05 0.00216450216450216 0.0001357533893598 0.00565386624040257 1 1 1 1.16375289421441 Sc:Vv 0.144572510946261 0.0743955143298487 up 2452 M205T479 205.117679059701 205.11690839117 205.118873690119 479.3925 474.436 483.218 26 26 10934 7848.53347826085 11074.16364 12362.1621153846 8703.40200000002 10428.6186818182 6125.47265306123 37535.06925 41699.1778571429 41022.0545 35625.9595000001 34675.29 31028.4882352941 33140.8705499999 24853.0878888889 9022.87435555554 8259.5540625 9476.9598076923 7009.65572727271 3729.432 8646.87806451613 63831.1179999999 56352.3619499998 24000.7764705883 65183.9843636362 32711.6349999999 39586.22335 [191][M]+ 120 5 111 TRUE FALSE 0 0 1 0 - - - - - - 1 4-methylene DAP CPD0-1500 8 N6-Acetyl-N6-hydroxy-L-lysine;N5-(L-1-Carboxyethyl)-L-ornithine;Triethylenemelamine;6-Acetamido-3-oxohexanoate;6-Acetamido-2-oxohexanoate;N-(3-(S)-Hydroxybutyryl)homoserine;N2-Acetyl-L-aminoadipate;N-(3-Hydroxybutanoyl)-L-homoserine C03955;C04210;C07642;C03682;C05548;C11842;C12988;C21195
M205T67 0.0725080123704344 5.19818210853202e-08 0.00216450216450216 4.6299262916675e-06 0.00565386624040257 1 1 1 1.61119372177127 Sc:Vv 1.13151533422538 0.248483095453966 down 2441 M205T67 205.037674895687 205.037317735587 205.038395376787 66.6095 59.861 72.514 20 20 16533 47043.9265263158 28381.8711702128 19248.3639 19442.565625 34924.5961025641 37192.3104473684 154297.903846154 70982.527972973 12145.9990909091 25860.1823225806 21440.2546944444 22255.8764705882 23626.2814285714 8943.54215384615 124969.916666667 7479.29212 20113.2462941176 28876.8643333333 27305.9823870968 22883.87125 3246.46856774224 2653.87350654602 2503.4200357136 2033.23329459296 1182.84777553661 2218.32100097656 [M+3Na-2H]+ 138.087 48 5 94 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M206T274 0.215033293242399 0.00255225021926393 0.00865800865800866 0.00689653087287658 0.0176845392272772 0.944444444444444 0.75 1 1.17451423952157 Sc:Vv 0.221441393266259 4.14108772736434e-07 down 2476 M206T274 206.100032041154 206.098019759865 206.100984795406 274.385 272.714 277.458 25 25 65516 49799.2230588237 45304.0090588235 50953.6161538462 175617.216210526 76924.9342105263 103341.246666667 54544.7652352942 47753.316 49037.1540000001 68389.0623000002 79719.4176470586 45269.6708124999 48242.425 60550.0650555554 57673.5965294118 56166.0119999999 82495.3799999999 57998.6009444443 28729.2222499999 115725.127692307 16734.8606538462 19191.4145789474 8536.35811574835 56823.0292499999 4660.99153846153 12926.3210526316 [190][M+1]+ 15 8 213 TRUE TRUE 1 score{1}adduct{(M+CH3CN+H)+}name{L-Fucose}labid{S0141} 0 1 1 L-Fucose HMDB00174 Organooxygen compounds C01019 2438-80-4 17106 0 - - 0 - -
M206T279 0.256774481565406 0.00501552782460275 0.00216450216450216 0.0117948859903044 0.00565386624040257 1 1 1 1.2755228413261 Sc:Vv 0.438804246165532 0.0470890623615607 down 2469 M206T279 206.043731014309 206.042906466263 206.045430007034 279.316 277.473 281.311 18 18 8885 27853.8772117213 12856.8268571429 19894.2260869566 16658.4715576172 17329.6888888889 22177.4591304348 32717.7600000001 25914.3371666667 15471.4854666666 16611.8274 12255.9715384615 18748.9721 23203.6912105264 5066.12284615384 12370.3863636364 11195.77725 24218.1080769231 18012.6396666667 10232.2195555556 21667.9512532552 29679.4223684212 6255.23746282404 1742.9073924189 7221.59505462646 1436.36272927989 3750.114142678 [M+H-H20]+ 223.058 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M206T297 0.132952868453233 0.000129019820078556 0.00216450216450216 0.000713270855693384 0.00565386624040257 1 1 1 1.51774555428111 Sc:Vv 0.524210895266391 0.107619908973671 down 2467 M206T297 206.043722101257 206.043296983456 206.044532764584 297.424 295.272 299.383 19 19 12674 110356.013805556 25157.5830434783 25137.621 21248.55024 35643.8710952381 63435.288 46883.3976190475 50319.6895294118 24730.2826666666 17865.9012727273 15807.73476 35136.9431212121 32849.073 5950.51518943093 26455.2416666667 16652.1978947369 43049.796952381 40821.4049999999 32441.5643478261 43714.7476363637 19340.4845414595 4795.13670903986 1874.28040744947 6390.94113436612 2790.06008148193 4167.01479571799 [M+H-2H2O]+ 241.059 53 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-(2,3-Dihydroxybenzoyl)-L-serine C04204
M206T298 0.00957055077843735 3.65696890854701e-05 0.00216450216450216 0.000298576274012411 0.00565386624040257 1 1 1 2.23579618259031 Sc:Vv 0.978227602473309 3.78610330484537e-08 down 2460 M206T298 205.988722674707 205.977849433781 205.990216787478 298.003 294.755 323.908 15 13 11170 2815.85166666668 6171.59999999998 22135.025402832 16305.0504816229 9070.44000000002 54577.8938964844 9916.98262500003 8739.3133333333 3909.51399999997 3359.224 1980.55000000001 2406.57449999999 22965.7288846103 4121.19323730469 18982.5393676758 9887.63730769233 1342.54285714285 9354.67999999999 19479.1880967882 5424.856125 11593.1619384766 1863.84027099609 766.1513671875 2481.78798522949 1245.3466003418 2188.18780212402 [M+K]+ 167.024 53 1 13 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M206T313 0.097462711575706 4.2464531551414e-06 0.00216450216450216 7.23659403377145e-05 0.00565386624040257 1 1 1 1.53276909034 Sc:Vv 0.264277369021046 0.0470299117106362 down 2473 M206T313 206.080598359533 206.070557213077 206.081700897776 312.8605 305.881 316.746 26 26 71444 215598.655263158 161458.411764707 199702.511666667 151202.244705883 179148.665473684 117685.4450625 89781.2713157893 98987.9816470589 144418.807833333 161755.019125 162190.931166666 103014.642222222 89347.0871176468 133761.506210527 81744.8108421053 66515.07 69516.0941176471 52021.791 242296.490526316 147496.84131579 7534.74000000001 21055.2816666667 19435.3023571429 20209.84 18334.609 12323.4375 [M+H]+ 205.066 36 17 409 TRUE FALSE 3 score{0.9987}adduct{(M+H)+}name{Indolelactic acid}labid{L0142};score{0.9856}adduct{(M+H)+}name{DL-Indole-3-lactic acid}labid{n00810};score{0.8858}adduct{(M+CH3CN+H)+}name{tras-2-Hydroxycinnamic acid}labid{S0348} 2 score{0.9984}adduct{(M+H)+}name{Indolelactic acid}labid{L0142};score{0.9854}adduct{(M+H)+}name{DL-Indole-3-lactic acid}labid{n00810} 1 3 Indolelactic acid;DL-Indole-3-lactic acid;tras-2-Hydroxycinnamic acid HMDB00671;-;HMDB02035 Organoheterocyclic compounds;Organic acids and derivatives;Phenylpropanoids and polyketides C02043;-;C00811 1821-52-9;-;7400-08-0 92904;-;637542 0 - - 0 - -
M206T324 0.0194149447067951 1.6865312057822e-05 0.00216450216450216 0.000174700858029791 0.00565386624040257 1 1 1 2.07926293579585 Sc:Vv 0.3493265589777 0.0097515004727043 down 2458 M206T324 205.961280050159 205.960067298665 205.961902723937 324.092 322.462 336.086 23 21 195712 449369.085733335 57481.9407692308 172448.18835 413449.280625 259864.157785715 145751.907142858 91983.214 50260.5936 44796.1312380952 66863.2111764704 47208.3657692307 24586.443888889 48533.4865714287 62566.0518749998 55081.757137931 73367.7043749999 15100.6918181818 32587.6007692307 121619.773921053 134835.2 6242.48400000001 21908.1218261719 24534.0492668152 16796.088848114 2587.7564163208 25367.3810783835 [192][M]+ 93 12 37 TRUE FALSE 0 0 1 0 - - - - - - 1 3-dimethylselenopropionaldehyde CPD-13720 1 Chlorthiamid C11041
M206T363 0.0653531995920608 3.4698299986863e-07 0.00216450216450216 1.34636274899521e-05 0.00565386624040257 1 1 1 1.52019790060133 Sc:Vv 0.214209046701773 8.34777979961093e-09 down 2463 M206T363 206.018243405966 206.017237287575 206.0192997526 362.8295 359.501 364.484 20 20 41188 15566.255 12965.9905555555 31258.3705 28444.6588235294 10425.5146666666 19798.4999999999 19016.3692307692 16186.2787500001 13175.802 11026.9753846154 11633.7866666667 11375.3642857142 10047.5316 14767.786 29953.5 161784.9905 16494.384375 21071.8845 32357.4052222223 4746.17100000001 1854.85214015416 2493.072681427 1045.02053833008 973.095561436244 1266.4755859375 1654.93474731445 [M+Na]+ 183.029 51 3 20 TRUE FALSE 0 0 1 0 - - - - - - 1 fosmidomycin CPD0-441 1 2,4-Dinitroaniline C14713
M206T395_2 0.343394686923879 0.00088590370888875 0.00432900432900433 0.00302123295333197 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.00355340812164 Sc:Vv 0.0638355911577992 0.0158965048164927 down 2478 M206T395_2 206.101636163296 206.100800043934 206.102179972855 395.441 391.603 432.744 36 26 120838 580973.855000002 427985.742857144 572288.259000001 200233.468571428 283232.3 346916.037999999 296848.975699999 285864.383285714 279570.2433 273748.453000001 253344.64 244975.3125 254171.67445 284069.706142857 325186.436842106 231909 437785.6 295071.271428571 165145.29705 309702.027999999 222661.47475 186620.213793104 117045.566 362991.484523809 119932.978421053 167175.751476191 [193][M]+ 18 15 344 TRUE FALSE 1 score{1}adduct{(M+CH3CN+H)+}name{L-Fucose}labid{S0141} 0 1 1 L-Fucose HMDB00174 Organooxygen compounds C01019 2438-80-4 17106 0 - - 5 N-Acetyl-D-fucosamine;N-Acetyl-D-quinovosamine;N-Acetyl-L-fucosamine;N-Acetyl-L-rhamnosamine;2-Oxosuberate C15480;C15481;C21046;C21056;C16589
M206T460 0.21178273067667 3.38360250262423e-05 0.00216450216450216 0.000284760305106322 0.00565386624040257 1 1 1 1.18700749669705 Sc:Vv 0.216039741854235 0.124265620477569 down 2464 M206T460 206.020521916779 206.019202707955 206.021509339536 459.852 453.212 462.175 20 20 2325 8576.65557692308 6347.63263157895 7751.11847058826 6887.25047619047 8794.20095454544 7283.30895454547 5708.07831578949 4751.51341176472 5634.28028571427 4305.55449999999 4178.07076923078 3452.94692307693 4070.92980000002 2793.59785714287 10343.1962638889 8562.5963 13043.4876 7287.95428571427 6598.94999999999 8353.02110526319 1809.07251694623 1836.84704589844 1582.71518622504 774.00212097168 1838.61424524644 1625.96985505757 [M+H-2H2O]+ 241.03 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M206T483 0.283971471004613 2.52829382682689e-05 0.00216450216450216 0.000227953608297575 0.00565386624040257 1 1 1 1.1350689732281 Sc:Vv 0.32901243332673 0.197506279392837 down 2459 M206T483 205.987257897244 205.984759198191 205.989298029829 483.311 472.336 486.135 15 15 1136 3093.4545854841 1198.622 1648.8125 3134.24307692308 1724.95076923077 1880.84583333333 801.891199999999 1090.274 1385.81018181818 1913.1462 1174.11854771205 1915.43800000001 2075.58704347827 2003.3755 1876.5056 1193.15087890625 1470.41693584736 1222.0215 1221.72160644531 2809.5047454834 1091.42366245815 777.497106933594 688.374042217548 676.200000000003 907.627499999998 1451.86807250977 131 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Saccharin;Saccharin C12284;C12283
M206T55 0.0671553877779896 0.000988462009518851 0.00216450216450216 0.0032810129435102 0.00565386624040257 1 1 1 1.6947548854881 Sc:Vv 0.166111014474171 0.103813308865866 down 2466 M206T55 206.029824322695 206.028820453417 206.030799792037 54.5665 49.103 58.36 16 16 3759 5428.81420833333 20662.8408461538 2611.39862887065 23881.01142 21330.4603846154 12449.9582142857 7932.648125 7527.64454545455 6959.4932 8240.8460909091 5491.87357894737 5243.2507368421 6984.024 8264.57333333333 6250.04846343994 985.970841026306 414.419971284412 4530.73226666667 2679.06527272727 2602.04370833333 194.449087778727 0 807.678181457519 539.837528004366 334.784414811568 0 [M+K]+ 167.068 [M+Na]+ 183.048 24 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 2,4-Diamino-6-nitrotoluene;2,6-Diamino-4-nitrotoluene C16396;C16397
M206T62 3.95109767754098 0.000705746804563436 0.00432900432900433 0.00253978120026089 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.01548041540019 Sc:Vv 0.532975235969841 4.82573034863846e-08 up 2484 M206T62 206.138162576416 206.127439272152 206.139408395698 61.716 57.543 66.354 17 17 1263 2025.52166666667 1741.29230769231 6126.03107692308 4543.55248387097 6362.80469512939 4858.22185967185 6245.33942647059 5994.69489045577 2877.04209523809 1444.56218181818 2411.01525 4543.02545454545 1559.19433333334 2519.9305 5481.17209523809 4325.36857142857 4275.38853672573 2590.42336 5820.72878947368 731.44125 8066.88638769614 6845.62822008133 1682.01942857143 6375.04523026316 6225.88739776611 6659.28503131866 [M+H]+ 205.129 48 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M207T181_1 0.198718538975581 4.04819732747071e-05 0.00216450216450216 0.000321509357993146 0.00565386624040257 1 1 1 1.24003920058591 Sc:Vv 0.139297592920492 0.0865090559324375 down 2499 M207T181_1 207.031419395314 207.028955244154 207.033162343312 181.129 177.241 193.868 15 13 1731 8105.95940000001 3401.47454545455 9421.96556250001 3839.76222361689 4777.525 5578.50566037736 4595.65436 3857.31039873759 4863.26330769231 3739.56375 4339.95854377747 4717.26631164551 4832.84312903226 3173.04782104492 6188.94926470588 6789.62373913044 8685.54337931035 6348.5703076923 2963.27832827361 10645.0122857143 1229.47963890663 851.384332275391 1346.29734924316 1532.47308084239 801.036462263627 2262.44893365157 107 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-[2-(methylthio)ethyl]-3-oxobutanedioate CPD-19486 2 D-Ornithine;beta-Carboline C11320;C20157
M207T29 0.14569706139456 1.95813933728162e-06 0.00216450216450216 4.35336215836402e-05 0.00565386624040257 1 1 1 1.39554567730573 Sc:Vv 0.260026389502744 0.194782960821209 down 2497 M207T29 207.031298891288 207.02309977826 207.032193963713 29.357 26.902 43.271 18 17 2650 5038.58973913044 3044.53825714286 5207.3813 3950.19390243902 2623.3718 4591.20752941177 1462.71578947368 1724.10327415466 824.319999999999 1232.09162330627 1405.284 1520.15447058824 1509.91923809524 2107.87239130435 7324.50388888889 2887.521 2538.73111111111 3254.38575 3763.45027777778 2814.596125 1058.94010543823 1646.50267590974 643.12158484208 1299.55871541877 629.963578648037 888.76965713501 [M+H]+ 206.027 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M207T324 0.0613757194855304 1.97064167121877e-05 0.00216450216450216 0.000192113052475283 0.00565386624040257 1 1 1 1.6957547345834 Sc:Vv 0.2941663025277 0.227370676834338 down 2493 M207T324 206.964013799358 206.961146595108 206.964527054863 324.211 322.462 327.225 14 14 12611 28480.0174285715 4254.34285714287 14580.9048461538 25214.7288571429 16468.15 10674.5257142857 7028.20799999999 4338.23974609375 4502.42216907848 5049.1018181818 2976.03 2524.52999999998 4858.56600000002 4217.63583333331 4564.29383433949 6643.06816666665 1836.63807262074 3955.11244062944 10706.1800037731 11313.4729166666 1927.03364701705 2318.13729026101 1019.02317116477 2125.3932911266 608.282229336825 1129.82614690607 [192][M+1]+ 93 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Desflurane C07519
M207T40_2 4.46978531856774 9.26768493336552e-05 0.00216450216450216 0.00056107194521925 0.00565386624040257 1 1 1 1.19670971162866 Sc:Vv 0.17292608873287 0.165165157663039 up 2506 M207T40_2 207.100680746415 207.099105172266 207.10223291985 39.792 29.254 43.356 27 26 18245 8354.98588235294 12504.9192 5044.17882352941 9685.45337142857 11762.01 18167.2136410256 37021.1721428571 29377.8167368421 38602.8868888889 42418.7262222222 29781.8033333333 42040.1095138889 27575.1411764706 30729.9933333333 12051.8471612903 4842.092875 23638.5566666667 12772.6770769231 5554.65076923077 18389.26 66718.7294117647 71722.75385 79240.1085714286 41339.5927777778 38420.9098947369 61618.987125 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 3-dimethylallyl-4-hydroxybenzoate;α -allenylagmatine CPD-15423;CPD0-1659 12 Benzyl;p-Methoxycinnamic;3-Dimethylallyl-4-hydroxybenzoate;Acetyleugenol;5-exo-Hydroxy-1,2-campholide;1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one;4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one;(3R)-3-Isopropenyl-6-oxoheptanoate;(3S)-3-Isopropenyl-6-oxoheptanoate;(4R)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone;(4S)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone;[(1S)-4-Hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate C04000;C10476;C12458;C14567;C03843;C04718;C06066;C11405;C11419;C19079;C19084;C20324
M207T482 0.166708289713209 4.75982710920587e-08 0.00216450216450216 4.36197862230294e-06 0.00565386624040257 1 1 1 1.35539335732484 Sc:Vv 0.266919046449293 0.0107694648094131 down 2495 M207T482 207.004674347138 207.002839742798 207.006271497718 481.59 463.456 486.066 34 26 8315 34120.9599999999 34549.4568421052 42550.1999999999 22182.5090526316 23288.55 25760.6778947368 13901.7430909091 10278.41125 9731.79666666666 16188.8007111111 16322.9175 9871.85957142854 11645.1133448276 18375.742 14873.1376315789 28690.7038363636 27908.7288947369 16559.4 8894.64975000003 22518.5476923077 8881.28991666666 8184.11611111112 6114.21368421054 8719.80555555556 8456.18418 6978.76036842108 [M+H]+ 206.003 [M+H-H20]+ 224.01 131 1 45 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M208T233 0.224864711490008 0.00123136736744554 0.00216450216450216 0.00389695454617959 0.00565386624040257 1 1 1 1.13378710427997 Sc:Vv 0.141433628421496 0.0735380512025615 down 2535 M208T233 208.117376657583 208.112142225971 208.117933835089 232.605 230.294 248.902 21 21 7454 19756.8695 20409.87 36318.3005217391 12189.6857727273 30191.52 13648.2181818182 12939.286625 10323.153 12481.64775 12947.2226896552 14669.4956764706 10624 9735.08707692308 12100.6365365854 11612.7363333333 6122.24666666667 14343.8046097561 48541.5 4809.40326153846 34137.5542857143 7396.38786433293 6591.3655090332 5152.60101318359 1210.28375 6374.46682965314 5814.87540577076 [M+3Na-2H]+ 141.157 [M+CH3CN+Na]+ 144.101 106 1 71 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Guanidinobutanamide C03078
M208T316 0.291087028288367 0.00255417403004803 0.00865800865800866 0.0068985582520732 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.04987560485977 Sc:Vv 0.442488729946247 0.0249733077131647 down 2528 M208T316 208.096369220915 208.095686933382 208.097468568323 316.149 314.458 319.476 20 20 18207 26896.3892307692 18533.7263571428 27841.2773333333 62733.0940000003 36042.0642727273 42421.0334285713 9579.34233333336 12431.9289090909 16860.8625 24577.5295555555 26567.0533333332 13529.8506666666 9401.4462857143 27008.4781388889 7236.90137500005 8178.93999999998 9603.50999999998 22231.4777777778 12887.9673333333 26862.465 16079.1676588792 9625.11930025541 5034.8142958421 7106.77729797363 4928.71311598558 6626.94206455776 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 9 N-Acetyl-L-phenylalanine;N-Acetyl-D-phenylalanine;Cantleyine;Rhexifoline;Methylone;7-Ethoxycoumarin;1,2-Dihydroxy-7-hydroxymethylnaphthalene;1,2,3,4-Tetrahydro-4-oxo-1-naphthoic;Coixinden C03519;C05620;C09933;C09986;C20126;C11052;C14105;C15102;C17916
M208T324 0.0410354100070654 2.90217476533187e-05 0.00216450216450216 0.000254064547401391 0.00565386624040257 1 1 1 1.80844051888705 Sc:Vv 0.336047374981367 0.196602257707049 down 2518 M208T324 207.958936343361 207.958282419072 207.960651922759 324.2235 322.462 327.225 20 20 29797 67994.1181818184 8992.36285714291 26115.6567391304 64670.173 36596.3863636363 21384.7662 14270.1794736843 8599.4862105263 9507.90747826087 8161.73106666666 8106.2217 3281.91999999999 7790.02333333338 8393.89716666667 7280.53509999998 11125.9145833334 3413.6025 6393.58416666663 18435.1023478261 20152.399 2476.828125 2969.65803019206 1913.8254292806 4830.76606750488 920.11474609375 2513.59530874399 [192][M+2]+ 93 3 4 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M208T355 0.219362631863387 0.00964536606256541 0.00216450216450216 0.0201888140996229 0.00565386624040257 1 1 1 1.2488012038482 Sc:Vv 0.314742728350097 3.64578155575468e-08 down 2519 M208T355 207.976796602738 207.975470788021 207.9869224039 354.682 350.19 361.714 24 24 15746 56723.439736842 28748.5347368422 24008.435 25351.6065 31027.9778947368 53553.2316666669 4565.40358333334 7326.85579310346 9757.21916666663 7271.30000000007 9419.57692307691 12078.1214285714 5293.07999999999 9095.26800000001 38816.3399999999 27344.1575 23747.7405263158 17392.74756 45994.795 37873.2588235294 507.121321614583 0 2077.92000000002 11257.7708695652 1218.24266666667 839.680000000001 [M-2H+3K]+ 93.1014 [M+2K-H]+ 131.058 49 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 12 5-Aminolevulinate;cis-4-Hydroxy-L-proline;N-Acetyl-beta-alanine;5-Amino-2-oxopentanoic;Hydroxyproline;L-Glutamate;2-Amino-4-oxopentanoic;cis-4-Hydroxy-D-proline;trans-4-Hydroxy-D-proline;(S)-4-Amino-5-oxopentanoate;trans-3-Hydroxy-L-proline;cis-3-Hydroxy-L-proline C00430;C01015;C01073;C01110;C01157;C01165;C03341;C03440;C03651;C03741;C05147;C19706
M208T409 0.204423317154242 0.00137181878597349 0.00216450216450216 0.00424039172896275 0.00565386624040257 1 1 1 1.08704220781561 Sc:Vv 0.206479934120055 0.0197979440331258 down 2524 M208T409 208.059829839674 208.058670477267 208.060651979116 409.4385 404.038 411.728 22 22 16732 43727.602875 20565.203 17235.8400000001 91736.6181081082 74387.0543999999 36447.0031111111 23931.2919 38978.3722222223 49412.3133142858 33244.5915789474 35613.5111111112 40635.0215384616 33182.5730000001 37446.7808 51577.8220588235 61360.3659999999 33361.6941176472 45661.92 56778.3315789474 36463.7956842105 13328.9324 14188.2742857143 7808.84672207302 8924.38210227273 8796.17585834704 7662.23095221269 [M+Na]+ 185.07 16 1 96 TRUE FALSE 1 score{1}adduct{M+}name{Dihydrolipoate (dihydrolipoic acid)}labid{S0311} 0 1 1 Dihydrolipoate (dihydrolipoic acid) HMDB12210 Lipids and lipid-like molecules C02147 462-20-4 421 0 - - 0 - -
M209T303 0.117020295139994 0.00139627709038317 0.00216450216450216 0.00429401772211218 0.00565386624040257 1 1 1 1.58832045608042 Sc:Vv 0.58590053505008 0.14015050762466 down 2544 M209T303 208.999072259504 208.997525188596 209.001161846073 302.71 301.152 306.085 22 22 7177 26509.8351176471 29027.2743589744 13606.7842105263 16710.00695 36533.296 31698.4239000001 40157.368 35779.075 18163.7058823529 11104.2084210526 6693.55750000002 20855.5285714285 20861.6361702128 8319.70779079861 17350.2784444445 19853.5145806452 18015.6396666666 23556.7321071429 26119.4146363636 15982.5909375 13978.3233333333 1007.64 5746.29998101129 1570.264 5664.42565275493 6803.10525994552 [M+3Na-2H]+ 142.05 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M209T31 0.229952143112739 3.35635132908398e-05 0.00216450216450216 0.000283074767403446 0.00565386624040257 1 1 1 1.15227605131786 Sc:Vv 0.0744286976632569 0.0655938845424373 down 2567 M209T31 209.18928402141 209.188023511256 209.19035971278 30.8395 29.574 33.759 26 26 38476 29941.0294117647 69023.2486666667 38298.8457647059 39197.7075 43811.8676176471 43643.3183333333 33052.0811666667 30463.4467317073 27267.4571666667 34320.62576 31813.642 31420.25775 31819.2459848485 33583.5972222222 67464.264 44014.2183333333 51759.3270461538 53854.2355806452 66090.2207179487 37359.04584 20744.2365483871 18504.4881818182 7176.32 16496.3152941176 14096.7347368421 9475.46 [M+NH4]+ 191.161 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M209T404 0.253632999591107 0.00024932564309338 0.00216450216450216 0.0011527021572351 0.00565386624040257 1 1 1 1.23007136259599 Sc:Vv 0.324678238237811 8.50441985999988e-08 down 2555 M209T404 209.091386010111 209.090130308673 209.093014326082 404.103 391.611 408.218 36 26 7196 28979.6394 22150.6307272727 28299.2316666667 22869.6346153846 22887.3027916666 28918.1942068965 14009.3201111111 19000.1482608696 31428.3188484848 15968.91604 13216.6261111111 26336.0206666666 17592.0552631579 19546.88 15025.01 27304.8728095238 26734.28555 16906.2691304348 8606.09100000001 27762.8598923077 8933.43529411767 9425.89555555556 8099.46250000001 7580.11902702703 9861.44375000001 3250.08 112 3 248 TRUE TRUE 1 score{0.9478}adduct{(M+NH4)+}name{5-Hydroxyindoleacetate}labid{L0141} 0 1 1 5-Hydroxyindoleacetate HMDB00763 Organoheterocyclic compounds C05635 54-16-0 1826 1 2-oxo-indole-3-acetate 2-OXINDOLE-3-ACETIC-ACID 6 L-Kynurenine;Kynurenine;Formyl-5-hydroxykynurenamine;5-Hydroxyindoleacetate;5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline;5-Phenyl-1,3-oxazinane-2,4-dione C00328;C01718;C05647;C05635;C06725;C16596
M210T103 0.121287033655686 0.00296203235466803 0.00865800865800866 0.00774052331492154 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.13413183016882 Sc:Vv 0.293878751445979 0.239387459275524 down 2569 M210T103 209.962368969245 209.961975427403 209.963069390502 103.304 98.109 111.361 17 17 14652 33896.4402512943 4630.788 54801.2792 29610.2580697674 27180.7969230769 4694.37698736423 33772.0873333333 32970.1115172414 53766.876368421 48866.6605714286 27417.1965517241 64533.3709565217 43135.2964285714 37687.0567027027 92083.2504375 234754.363590785 8009.71612903226 24699.76005 84016.7628837209 11694.0902857143 2179.86517440441 1859.49195607503 11355.4950666667 1579.28371518157 1691.51821508163 3100.69374924999 147 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M210T325 0.239558454893028 0.000523018555957752 0.00216450216450216 0.0020107002835545 0.00565386624040257 1 1 1 1.09773254129874 Sc:Vv 0.300385062690484 5.67929896578865e-07 down 2568 M210T325 209.961408459912 209.953833187309 209.96432753487 325.452 321.813 328.046 17 17 2152 3943.72799999998 5463.37159898546 2897.34 1936.34879999998 6659.0251121521 2632.57555555556 1618.54349999999 2160.88897705078 2008.3322652181 2217.43191666666 2181.74625 823.685999999995 1215.5 2206.72262191772 2029.7226 2008.50000000001 1441.31315443251 1190.21249999999 2657.21666666667 1164.516 1926.2544708252 1789.8015 947.696113586426 1638.01295471191 1937.2476923077 1044.258 [195][M+1]+ 47 3 10 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M210T341 0.0779088857147559 1.55982241213673e-05 0.00216450216450216 0.000166414084387401 0.00565386624040257 1 1 1 1.57793298098593 Sc:Vv 0.232370497762291 0.225806872284612 down 2573 M210T341 209.992073300506 209.991046336316 209.992946650313 341.0995 334.996 355.484 32 26 39781 150118.943357143 123401.257388889 250984.3 70576.3335789471 89586.1120000001 87812.6117647054 58420.5168235295 49195.3066666667 21592.0958181818 42628.3655714286 42238.8811818182 39299.8786363637 41540.7500000001 43627.2847826087 49386.1930000001 26089.5555555556 37867.9905882353 262828.01028 125184.647628571 106545.3416 17676.18 15758.612 10527.8055555556 13720.9008571429 13839.0694736842 13669.3345454545 [196][M]+ 171 9 17 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M210T348 33.554307702685 0.00313459619114306 0.00216450216450216 0.00809610004816982 0.00565386624040257 1 1 1 1.53723137137372 Sc:Vv 0.0459881005935191 0.0171853613050507 up 2583 M210T348 210.0964472779 210.096159200652 210.096795571529 348.372 347.709 351.766 13 13 46873 3554.52792358398 2409.2318572998 2368.01396687825 3336.24175686306 2670.61134248621 3413.13008287218 90237.1449999999 88646.7363157893 89132.651222222 94017.9877777778 86074.7250000001 81829.4999999999 88870.5999999998 91093.7520000003 3194.64299350315 2254.56654866536 4692.12698364258 2717.80337845652 2150.62907748752 2112.52749294705 149263.7055 110551.163529412 224156.419047619 5235.91128540039 218548.998000001 139750.718571429 [197][M]+ [M+NH4]+ 192.063 72 13 162 TRUE FALSE 0 0 1 0 - - - - - - 2 L-quinate;2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone QUINATE;PENTAHYDROXYCYCLOHEXANONE 6 Quinate;2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone;Valiolone;2-epi-5-epi-Valiolone;5-epi-Valiolone;2-epi-Valiolone C00296;C01295;C12113;C17691;C17694;C21282
M210T353 0.199920689628634 0.00208026637129288 0.00865800865800866 0.00589484013672943 0.0176845392272772 0.944444444444444 0.75 1 1.18240706493591 Sc:Vv 0.168628843540194 1.72247135997894e-07 down 2572 M210T353 209.974762391158 209.972260348304 209.975766013769 352.9895 350.19 355.943 14 14 3535 12434.7676923077 6491.08740740741 5281.715 4650.79921428572 5700.50052631579 11197.1938461539 1878.75257142857 1777.96984615385 1853.09979684012 2264.67132568359 2472.36573573521 1503.128 1708.9720589774 2052.49314285712 7471.47857142853 4715.85294117649 4834.37500000001 10238.3924865723 8191.37399999998 6452.67126666666 435.306976318359 1120.90641975403 1457.49632917132 6377.55391438802 1277.31802368164 1084.56355168269 49 1 17 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M210T392 25.2589834476425 2.03860530629659e-06 0.00216450216450216 4.46329284657896e-05 0.00565386624040257 1 1 1 1.83258111521174 Sc:Vv 0.113055869752064 0.0532032313555708 up 2576 M210T392 210.038995584137 210.036363034002 210.0395199275 391.6665 388.228 409.975 18 18 26906 3567.0387321921 2985.58285714286 1864.96274928043 1418.12074279785 1217.38751729329 2690.1579284668 34107.7462 33745.7094117647 38753.2010588235 35087.2941176471 35104.8605555555 37922.1158823529 39425.9249999998 44146.3580952382 8011.15367142857 6722.59727272727 3935.77046203613 2282.27294921875 3694.626 3062.83433773643 79585.8442105263 100032.738947368 88645.8333333333 72992.7773684211 97083.7754210531 87521.0936842108 [M+H-2H2O]+ 245.054 26 19 153 TRUE FALSE 1 score{1}adduct{(M+CH3CN+Na)+}name{alpha-ketoglutarate}labid{L0003} 0 1 1 alpha-ketoglutarate HMDB00208 Organic acids and derivatives C00026 328-50-7 51 0 - - 0 - -
M210T472 12.3752492422627 0.000167226500771187 0.00216450216450216 0.000860806466535395 0.00565386624040257 1 1 1 1.51591566478595 Sc:Vv 0.357147652188169 0.0453235476363915 up 2578 M210T472 210.060231629165 210.059392830508 210.060812532506 471.917 450.176 490.756 34 26 81671 37899.0285714285 44447.9957741936 23494.0315789475 80399.7020655737 32422.5078260869 58134.6980689655 107416.479466666 190916.88224 207848.470941176 260169.644236842 272317.015384616 204656.41025641 152257.784205128 90191.9964000001 43145.1833636363 28151.0268 47753.6256 54911.9610338983 25901.729625 45194.6431578947 186162.670588236 227783.771052632 138125.701764705 954316.341509433 365063.1525 201502.491428572 137 15 213 TRUE FALSE 0 0 1 0 - - - - - - 11 D-threo-isocitrate;2,3-dioxo-L-gulonate;D-isocitrate;D-glucaro-1,5-lactone;2-carboxy-L-xylonolactone;dehydroascorbate (bicyclic form);D-galactaro-1,4-lactone;5-dehydro-4-deoxy-D-glucarate;(2S,3S)-2,3-dihydroxy-5-oxohexanedioate;2,5-didehydro-D-gluconate;citrate THREO-DS-ISO-CITRATE;CPD-334;threo-ds-iso-citrate;CPD-12595;CPD-13913;CPD-13907;CPD-16522;5-KETO-4-DEOXY-D-GLUCARATE;2-KETO-3-DEOXY-D-GLUCARATE;25-DIDEHYDRO-D-GLUCONATE;CIT 14 Citrate;Isocitrate;(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate;5-Dehydro-4-deoxy-D-glucarate;2,5-Didehydro-D-gluconate;Carboxymethyloxysuccinate;2-Dehydro-3-deoxy-D-glucarate;(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate;(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate;D-Galactaro-1,5-lactone;D-Glucaro-1,5-lactone;D-Galactaro-1,4-lactone;(2S,3R)-2,3-Dihydroxy-5-oxohexanedioate;D-Glucaro-1,4-lactone C00158;C00311;C00451;C00679;C02780;C03600;C03921;C04575;C04617;C20889;C20890;C20896;C21091;C21095
M210T481 4.15046678492018 0.00154146348470876 0.00216450216450216 0.00462085318452852 0.00565386624040257 1 1 1 1.08704855641461 Sc:Vv 0.363076820410047 7.57294875471556e-09 up 2575 M210T481 210.024419879974 210.022443618444 210.030947200707 481.344 474.436 505.206 32 25 3451 13385.7284210526 2653.759125 5377.81304761905 18583.4092777778 8993.45999999998 18952.1083888889 17826.4954285714 27477.1862142857 32433.6752941176 39326.1948837209 41787.427984127 51280.3479038461 38865.560625 17068.31 9885.86666666667 4756.93080000001 10441.8244311015 12862.8406153846 5647.19090909092 6458.07789473684 64277.797025641 62633.5058135593 36145.375 19133.036375 17970.9529411765 22489.0315789473 162 2 92 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M210T504 4.94889471066915 0.00227062424342586 0.00432900432900433 0.00630508484410907 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.04632619368906 Sc:Vv 0.443744238019605 0.0281896544000597 up 2577 M210T504 210.060092478235 210.059399251149 210.061153833533 503.785 497.014 510.98 19 19 8898 17236.09546875 20340.4135253906 12727.515 20143.875604248 14886.86385 17558.5340698242 105247.491230769 81951.814875 52326.3935953776 49552.5828000001 47986.5217391304 94951.1964999999 53544.9039032259 17994.3144827586 19652.9602840029 16999.0502857143 18958.257 11514.4772727272 7036.77243749998 15135.9999999999 176631.46535 63051.4547619049 17281.32 44939.2807736604 59865.1686818183 16858.296 [M+K]+ 171.099 84 11 221 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M210T87 0.11625452545025 0.0048332079978085 0.0151515151515152 0.0114564569415795 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.16265820527138 Sc:Vv 0.165351642522726 0.150572446281843 down 2570 M210T87 209.962486883879 209.962024253322 209.963218554615 86.748 82.881 91.459 13 13 17639 50938.8141176471 2865.01236704234 36096.816 7570.28422066825 12847.0068695652 3637.24499075753 30369.0466666667 27312.8618181818 20688.5278808594 33922.2652166959 31212.9144117647 26096.7436227798 29473.9204684171 21112.1238823529 92211.8034722223 292948.63897619 6854.736 10455.3929151263 44585.4434375 11715.3112702703 877.050238342285 653.763577435468 9688.77292857143 853.652683258057 879.58739270662 1540.82088955966 88 1 54 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M211T289 0.262516206823213 0.00253803670667815 0.00216450216450216 0.00687233937365616 0.00565386624040257 1 1 1 1.06810427905756 Sc:Vv 0.60722996990629 0.15081057729897 down 2609 M211T289 211.074600876366 211.073972491981 211.07945514979 288.567 287.302 295.394 21 21 8436 13210.2715555555 7386.23650000003 7859.63876923078 11015.4811764706 16931.2515000001 41955.4989473684 29130.7717894737 31516.7385365854 14161.1470000001 9897.06977777775 9641.28839999998 11284.3294117647 14050.3356666666 4114.30041176472 12008.1693529411 9413.01166666669 6413.49076923079 13617.1643809524 15991.3359473684 6898.9885714286 6593.52322222225 6978.21752391142 4006.48015340169 5105.79765768612 4234.41530833525 5141.369140625 [M+K]+ 172.107 66 1 49 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M211T311 0.156321041723963 6.89781056982559e-05 0.00216450216450216 0.000453824485393043 0.00565386624040257 1 1 1 1.37179382838498 Sc:Vv 0.581826370855406 0.158440800460051 down 2602 M211T311 211.027941862946 211.024133920271 211.031894540272 310.507 296.002 320.896 16 13 3076 13322.4666666667 2456.39999999998 4860.43183333334 10975.8901764705 12170.7733642578 10932.076923077 10356.31875 7984.0641 7464.37707138062 4769.99772949219 1524.15666666666 7439.79944610596 13069.1072083333 1784.8485 10185.9869791667 9545.3963470459 8822.7548789978 16465.8222222222 6930.09460000003 8606.02745056152 7369.90893749999 4831.60403442383 2262.08339582171 5528.58930460612 2785.00368245443 3795.78500747681 [M+CH3CN+Na]+ 147.017 [M+CH3CN+H]+ 168.999 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M211T342 0.0810675707716365 1.33681330061248e-06 0.00216450216450216 3.37998150006472e-05 0.00565386624040257 1 1 1 1.59730089807188 Sc:Vv 0.216560764705633 0.157481100713933 down 2598 M211T342 210.995464757397 210.994814576259 210.997008022831 342.329 336.554 346.847 15 14 2625 5708.01 9177.15905555558 18107.3286486487 5293.4019047619 5745.06947368421 9576.18193103449 3718.93946666666 3427.13052978516 3876.51438984118 4581.19117647059 2636.67272727272 2317.67866346571 2881.5941844267 3514.11000000001 5962.86 3102.95760928883 3901.95796966553 14824.3074782609 5186.664 3872.56235294117 1439.70420388614 1294.9515625 535.483526932566 1006.47545848173 819.202437551398 1358.96621704102 [196][M+1]+ 171 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sulfanilamide CPDQT-42 1 Sulfanilamide C07458
M211T365 0.233593300620915 0.00305262924575348 0.00432900432900433 0.00792968670842325 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.08845756124463 Sc:Vv 0.323456414749504 0.216711385556824 down 2600 M211T365 211.01832801899 211.01746463496 211.02044718798 364.5955 354.841 368.704 32 21 6419 5381.78833333335 10897.2214285714 20980.0705882353 7056.20176470589 7272.66000000002 8549.39936842107 6789.35399999996 4504.1035 8066.01517647059 8054.93493333334 7409.32615384613 11835.7527272727 8248.28779999997 12405.6092857143 33757.2069545454 27787.7194444445 14491.2661363636 21707.6041935484 5679.19784615383 9385.18252941174 2703.85642018038 1952.90445749383 8229.63430965648 1254.68037923177 8269.8288235294 4078.48820405848 [M+Na]+ 188.029 70 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M211T408 0.305995678638868 0.00097325751792292 0.00216450216450216 0.00324060850700078 0.00565386624040257 1 1 1 1.03944041284384 Sc:Vv 0.394746871911535 0.152327325025225 down 2603 M211T408 211.055451237759 211.05145995228 211.056243633155 407.671 402.703 411.518 24 23 8202 34389.76 15686.3790555556 8792.11200000003 29501.0322222223 28928.2547647059 19368.3635106383 17263.8755 15959.8160813275 14539.2 14646.9679354839 19206.423 20612.2210526316 36973.8633333335 30101.8947368421 25009.6414285715 20475.9988888889 18299.3557942708 20430.0739999999 25912.2069 20642.199 10707.3809375 14392.7395039876 10413.8807142857 16079.5972727273 15682.9935714286 21127.4884210527 [M+Na]+ 188.072 16 2 93 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M211T74 5.21198597335981 0.0142856045511633 0.00865800865800866 0.0280066454407248 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.03755052424704 Sc:Vv 0.387346741522704 0.176640202709104 up 2612 M211T74 211.096793479826 211.095698808868 211.097614191878 74.257 57.578 91.111 27 24 17196 22031.5532380952 31206.384 20388.375 22666.3091428572 25266.395 30215.9386590909 88423.2734788732 54715.2919117647 46757.1482424242 40388.9566521739 48872.0562580645 33526.9782608696 34510.59808 26817.1195238095 12605.961588346 17773.5936 28536.472 20543.7028846154 18592.9469545454 26847.2547352941 62608.2110166667 74421.13936 383071.863774194 28950.1136597664 98145.4093521127 97911.8261333334 143 19 190 TRUE TRUE 1 score{0.8265}adduct{(M+H)+}name{Sinapyl alcohol}labid{L0398} 0 1 1 Sinapyl alcohol HMDB13070 Benzenoids C02325 537-33-7 5280507 3 6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone;sinapyl alcohol;phlorisovalerophenone CPD-7147;SINAPYL-ALCOHOL;3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN 5 Phosphoagmatine;Sinapyl;Phlorisovalerophenone;Multifidol;Acetylagmatine C02726;C02325;C07350;C10709;C02131
M211T99 0.159565951109701 0.0192379532439214 0.0411255411255411 0.0360389764641146 0.0676525796856005 0.861111111111111 0.555555555555556 1 1.06624663505858 Sc:Vv 0.237345980562796 1.90134560260317e-08 down 2597 M211T99 210.970265103398 210.969859971531 210.97072531683 98.994 82.149 108.105 29 22 139477 89444.3877317073 19009.6268108108 332892.938225 44271.9565714286 137860.253686046 8146.54488888889 201067.853948718 290233.629247059 234475.893918919 186296.073243243 178950.411710526 329507.949934211 215266.086315789 183901.514553191 387110.043833333 2086241.16408333 70445.3273404255 50157.8504166667 310560.801394737 52871.8130232558 4385.68862105389 2489.08030596646 79600.5014651163 2883.23131825973 3518.57909185236 8408.72 [M-2H+3K]+ 96.0928 88 4 141 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T104 0.25121202814996 0.0104088456661715 0.00216450216450216 0.0215073459573249 0.00565386624040257 1 1 1 1.1573572569393 Sc:Vv 0.32741218523297 0.101399018392064 down 2623 M212T104 211.659258759936 211.656969981777 211.660783665079 104.084 95.245 126.752 17 17 703 1142.17127272727 1192.68553846154 435.223422050476 669.851999999998 585.633515834808 1037.403 797.065666666667 498.86070875688 472.157802581787 383.968 266.899732801649 551.2689 683.352999999998 730.920000000001 851.824285714285 1220.45454545454 772.952181818183 898.899416666667 1115.43142307692 654.685714285715 0 0 719.724571428573 0 543.319555555555 61.2578709920247 147 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T209 0.257131097214287 0.0158217360481538 0.0151515151515152 0.0304794610385293 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.00746955250111 Sc:Vv 0.607443675059721 0.252938706633618 down 2634 M212T209 212.039616843133 212.037670371769 212.040343280897 209.0035 204.047 213.483 14 14 2460 1291.08692307692 1249.47600078583 271.410827636719 2464.02 2113.24615384615 3298.64466666666 1740.64046153846 859.235127766927 1233.51141575405 1220.32014160156 1072.62270641327 2535.4835 3280.71333333333 4117.12 6810.41571428572 2334.55714285714 2480.36235294118 2348.19529411765 5195.14105263157 2692.90666666667 781.548368326823 677.916374206543 207.833953857422 4177.20595550537 0 831.017650349935 [M+Na]+ 189.052 118 1 193 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T275 0.0870041358003511 1.08335690510608e-05 0.00216450216450216 0.000131716930024117 0.00565386624040257 1 1 1 1.59455844736956 Sc:Vv 0.793763914010528 0.132480379427194 down 2637 M212T275 212.059692732921 212.057911389911 212.066611340704 275.327 253.041 277.283 24 21 34110 77296.5303157896 17741.9831666667 48044.7000000001 49656.6115500001 53083.5479999999 125979.977333333 84819.9166666666 45007.7698823529 17760.594092475 22601.3887333334 14634.5492307692 27662.1233684211 22090.24 6970.78866666667 51677.0837333333 124887.3246 22619.1364 53964.5328947367 61596.6208333334 58373.7140526317 6445.42693074544 3130.29515883502 5490.95619230769 7742.12160000003 1548.81358899568 4644.80050964355 [203][M]2+ 15 2 259 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T280 0.104259417553879 0.00118320437252797 0.00216450216450216 0.00377604066444391 0.00565386624040257 1 1 1 1.71940395985275 Sc:Vv 0.504766230269748 0.201790916279736 down 2621 M212T280 211.551532227156 211.550681645548 211.552305718952 279.8765 277.788 281.944 16 16 6493 22397.1810714286 19161.0538181818 18308.3098235294 17492.9833333333 29696.5704 18192.0634615384 16584.6 18450.2933333333 6667.7147142857 8768.66350000001 5356.93251037598 11284.4332173913 11297.7501434326 3187.52384185791 16465.7343181818 7655.45449999998 16787.0163 25830.2683333333 17182.1186748304 17371.0260952381 5609.65170898437 1115.64549985139 528.555061340332 873.648852539063 720.155802408854 6218.91489757191 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T310 0.151679015741039 0.000128944902636734 0.00216450216450216 0.000713270855693384 0.00565386624040257 1 1 1 1.40086203528007 Sc:Vv 0.667262988224726 0.156287591900405 down 2622 M212T310 211.551640761736 211.550638268971 211.552677787664 309.776 306.953 320.95 15 15 6835 33067.8055440968 34190.4090663365 21161.1538018121 15898.9965882353 29711.0346137153 21915.5826470587 47537.9716363637 47849.2354347826 24570.8291951497 16935.3741918103 6330.25714285717 22737.6019230769 24245.3747727273 3322.40977260045 16133.3362 6663.36749999999 16427.5666666667 24229.5031578948 30494.6851034482 27652.04284375 28580.4483157895 9125.40143694197 2502.76924133301 7106.22249999998 2215.01295907157 2301.90398117592 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T341 0.0855265610496064 1.09815544385532e-05 0.00216450216450216 0.00013310323250935 0.00565386624040257 1 1 1 1.53786959955296 Sc:Vv 0.139797219542514 0.127318658412333 down 2627 M212T341 211.990228244709 211.989656035532 211.99127878665 341.1935 334.623 347.864 28 22 6219 27107.39655 34950.8412647059 13627.5140000001 12407.076 11885.3447058824 12128.694375 10338.90455 7934.65925000002 7440.00673684213 6702.25099999999 9067.29631578948 6942.820409139 8677.12999999998 8556.4771764706 8816.72982352941 4160.74214285715 13413.9259 40667.8092 21590.4872 9676.43866666665 3408.93000000001 2487.66142857143 1565.78136243318 2522.652 2269.1474609375 1692.43738511029 [196][M+2]+ 171 1 7 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T361 0.232083118345042 0.00388433786912747 0.00216450216450216 0.00961030309918597 0.00565386624040257 1 1 1 1.11585025328496 Sc:Vv 0.27957939948313 9.74396111250362e-09 down 2640 M212T361 212.07548119891 212.067623900432 212.076232164758 361.3335 351.243 363.874 14 14 3541 5788.45172729492 4750.95588684082 4307.96705322266 5594.09457894736 7819.02058823527 4685.04000000001 5055.43277272728 4850.84799999999 5017.72279930115 5585.19428571429 4601.9698677063 1710.39583333333 3579.2082 4983.47194671631 6239.02500000002 3684.80784615385 9773.897 5374.59999999999 2637.19414285715 10598.2782142858 4448.32624435425 3098.57023111979 4375.41944122314 529.257026223575 3363.09997558594 4098.18897628784 [M+NH4]+ 194.042 51 0 0 FALSE FALSE 0 0 1 0 - - - - - - 8 aldehydo-D-glucuronate;β-D-glucuronate;5-dehydro-D-gluconate;2-keto-D-gluconate;α-D-glucuronate;2-keto-L-gulonate;aldehydo-D-galacturonate;α-D-galacturonate CPD-15530;CPD-12521;5-DEHYDROGLUCONATE;CPD-377;CPD-14488;CPD-13059;CPD-15633;CPD-12523 20 Bisthiosemi;D-Glucuronate;D-Galacturonate;D-Tagaturonate;3-Dehydro-L-gulonate;D-Fructuronate;5-Dehydro-D-gluconate;D-Mannuronate;2-Dehydro-D-galactonate;L-Iduronic;2-Keto-D-gluconic;L-Guluronic;Galacturonic;beta-D-Glucopyranuronic;2-Dehydro-L-idonate;D-Glucuronic;L-Altruronic;D-Alluronic;D-Guluronic;D-Taluronic C19137;C00191;C00333;C00558;C00618;C00905;C01062;C02024;C03342;C06472;C06473;C06477;C08348;C08350;C15673;C16245;C21034;C21037;C21047;C21059
M212T369 0.188545531268818 7.79643012776261e-05 0.00216450216450216 0.000493886767891833 0.00565386624040257 1 1 1 1.31155856654769 Sc:Vv 0.140506367721119 0.138202747345752 down 2648 M212T369 212.124752301384 212.123003486888 212.125833705358 369.484 367.377 371.295 22 22 3759 7369.30833333333 7606.88249999998 12150.40025 5465.07733333333 7774.1642142857 5452.17830769233 6305.88615384614 4636.29276923077 6507.73089473686 6409.05075000001 6044.60454545454 6887.82818181818 4999.10990000004 6537.22733333335 8042.61866666663 9690.83234782607 6016.03954545453 6189.0892307692 4764.86571428573 3912.93749999998 2503.51101962003 1403.985 3068.05044555664 771.818344116211 1753.66081653942 2164.89 [M+Na]+ 189.138 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T46 0.126326920560721 0.0141394939339804 0.025974025974026 0.0277672588068511 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.08690118195264 Sc:Vv 0.331018431496289 0.258344949070934 down 2625 M212T46 211.936284606398 211.935172265175 211.937187294717 45.749 37.603 48.901 20 17 24264 6616.27145454546 1900.44459381104 22266.9020689655 5684.35853846154 7543.2196858724 588.382449772047 17855.1313548387 12812.22 17194.3673684211 14621.635 16850.757 19234.5883333333 32474.6357142857 15724.19835 43842.7564736842 195802.980128205 825.534500000001 3392.87577338841 54361.343325 3593.14046875 169.559467149817 998.340490514582 3686.16438461538 168.628767830985 0 438.392842102051 79 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M213T149 0.060855236334716 1.03257647375349e-05 0.00216450216450216 0.000127387215130322 0.00565386624040257 1 1 1 1.62591440923181 Sc:Vv 0.192677191800669 0.170562220653893 down 2680 M213T149 213.111620672719 213.104834577556 213.113616699768 149.34 132.788 168.575 35 23 66943 340932.925913043 311281.9632 546669.63172 117025.816142857 213930.3452 604198.06524 247294.81 180613.38204 251545.942530612 197277.669482759 262107.441865384 164690.92125 226476.43018 156306.931916667 144653.884 117059.7048 534746.751807693 160537.999461538 15588.6994745763 754125.70877193 17655.405030303 40096.1797198127 29080.9541595459 22112.1148888889 29131.4499172635 7952.87042105264 102 18 955 TRUE FALSE 0 0 1 0 - - - - - - 1 7-deoxyloganetin CPD-16439 4 7-Deoxyloganetin;Chrysoidine;MeIQ;Muscarine C20790;C14617;C19254;C07473
M213T275 0.0212354092610166 0.000144333396612184 0.00216450216450216 0.00077646999164754 0.00565386624040257 1 1 1 2.11170023453743 Sc:Vv 0.540774914340186 0.13133758712316 down 2658 M213T275 212.567541325044 212.560486167976 212.569209916825 275.233 260.358 281.616 21 18 5810 15413.5114285714 14418.47925 21752.668 18392.0238666667 13777.3083 33462.1225774648 16692.0072631579 12843.5034340306 6843.81942588405 8771.83186848958 5504.13285714285 3514.24757142856 8452.17985714286 19024.88025 5145.80439999994 23897.3028888889 872.376000000013 9954.09746153847 21760.70025 10218.6599166667 2500.72655446906 671.198084214154 569.05352943822 3938.65063476562 194.826132202148 2848.4325 [203][M+1]2+ 15 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M213T277 0.0244288854625332 1.51275259363152e-05 0.00216450216450216 0.000162870258638514 0.00565386624040257 1 1 1 2.00625648958469 Sc:Vv 0.455932872637026 0.0246577908279518 down 2669 M213T277 213.042125881484 213.041479066744 213.046164382374 276.598 272.973 296.778 19 18 9769 33738.6878947369 12765.4013333333 21078.2921538461 10153.1458333333 30705.3615 10576.5917499999 7366.72693333333 7129.75377400716 7879.11278571427 9447.19242857146 9725.09210526318 10351.2947368421 12086.1099411765 21288.3318 13868.6306666667 15300.1373888889 13121.28 8538.53699999995 2200.66311111111 20509.3483636364 1085.33093261719 767.435791015625 362.176391601562 2228.20972188314 180.298828125 980.661834716797 [M+H]+ 212.04 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M213T315 0.19718720261917 0.000200587961146193 0.00216450216450216 0.000982630274664914 0.00565386624040257 1 1 1 1.32912394626843 Sc:Vv 0.3305330718772 0.0699311805660896 down 2667 M213T315 213.033074608971 213.026902093447 213.034510650606 315.4645 297.998 321.616 18 16 4101 9992.1386343149 10387.8561333334 12116.1370588235 13636.9221818182 17790.2087647059 10694.6724324324 7124.97714285714 10467.6351351351 6911.91054545455 5336.15399999999 4458.49215000001 7460.2528571429 8905.66035813552 3428.18988800049 4309.21262499998 11254.8993377686 9209.76936842106 5390.02130769229 6804.558625 9532.18117647062 6109.34655761719 1723.27835083008 4190.92372894287 2738.61241149902 5254.19241098257 3549.25470440204 [M+K]+ 174.076 [M+Na]+ 190.037 [M+H]+ 212.019 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 4-Nitroquinoline;Se-Methylselenomethionine C03474;C05690
M213T336_2 0.174837080197137 0.000608963105124588 0.00216450216450216 0.00227458539621277 0.00565386624040257 1 1 1 1.31805049651845 Sc:Vv 0.135280796935558 0.116997044841392 down 2661 M213T336_2 212.955345987703 212.95489515716 212.956355896951 335.766 321.315 353.067 43 26 56373 176714.824 169587.956416666 157372.728324324 227573.000695653 256598.08857143 228518.342 158872.890909091 146389.028571428 174484.052375 178294.300122807 127883.110916666 126108.5 164671.594791667 168984.4005 206613.88635 234556.975909091 207502.115549999 309225.255238095 251673.69375 241732.563157895 15783.9652631579 27518.1342857143 51828.1782727274 87184.1826666667 62104.05 68214.6081749999 [205][M]+ 78 7 88 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M213T508 5.36375076774776 0.00015732693658481 0.00216450216450216 0.000822451219843314 0.00565386624040257 1 1 1 1.27527235823431 Sc:Vv 0.274721890949761 0.265758988419262 up 2668 M213T508 213.031966031392 213.023220624094 213.034427433299 508.282 496.86 514.43 13 13 2050 1407.44281005859 2214.05099999999 2715.69772720337 652.835787259615 1138.56999999999 1296.33659949669 6744.51885714289 6211.45885714286 10629.6857142857 5953.15673333334 6117.52499999997 4421.12442857142 7521.70132211538 5781.24219185965 3109.74920654297 2979.70914713542 1517.84571428571 2356.06602913993 1176.51165301983 2862.8868424265 8600.78411865234 18069.4551612903 5555.20679999996 13748.228 10863.092825 5264.23949999998 [M+CH3COO+2H]+ 151.998 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Oxidized;3-Mercapto-2-mercaptomethylpropanoate;4,5-cis-Dihydroxy-1,2-dithiacyclohexane C01119;C04371;C06484
M213T513 0.0609711983560409 6.84859319053321e-07 0.00216450216450216 2.15291203585826e-05 0.00565386624040257 1 1 1 1.74759069419875 Sc:Vv 0.442508197633209 0.086697295751487 down 2673 M213T513 213.065179800047 213.064288293502 213.069122436994 512.57 510.929 515.689 20 20 9569 45380.4657804878 29261.3333333333 16350.6728571428 59476.1726399998 50059.5208235295 61396.1402666666 65754.09056 32611.3549677421 29432.0754 24790.3649999999 25644.1556666667 37467.9482222222 45833.8757500001 13568.8257391305 15485.0112499999 17043.8269038462 42590.9199523811 20700.1164705882 18117.116952381 21877.8585714285 3695.40031178792 3103.73607635498 3216.05422973633 3223.73254925272 2614.02681640625 3499.0335257394 [M+K]+ 174.11 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 iminoarginine CPD-17095 3 L-Arginine;D-Arginine;Amino C00062;C00792;C02385
M213T53 5.60540216953225 0.0144368098023438 0.0151515151515152 0.028246017434128 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.02844739866931 Sc:Vv 0.387898108196679 2.14908755653202e-08 up 2675 M213T53 213.075179307296 213.071115675691 213.076133439075 53.368 36.987 62.42 31 25 9810 14493.54691018 4135.93833333333 20182.1099565217 3833.91941176471 5690.23125 25879.8944444444 31353.6724897959 14893.6266315789 15645.017826087 36482.0097413793 48028.05475 36285.4171034483 22700.7142727273 30738.7288510638 11005.4839 2260.995 39604.0523513513 17940.624 1307.59363636364 17130.88332 12959.4908571429 11569.2520909091 115545.987096774 26910.4480434783 22943.7144444444 108311.889989691 [M+3Na-2H]+ 146.114 [M+2Na-H]+ 168.097 [M+H-H20]+ 230.091 24 4 254 TRUE TRUE 2 score{0.833}adduct{(M+CH3COO+2H)+}name{Vanillin}labid{L0436};score{0.8017}adduct{(M+CH3COO+2H)+}name{Benzoic acid, 3-methoxy-}labid{n00392} 0 1 2 Vanillin;Benzoic acid, 3-methoxy- HMDB12308;- Benzenoids;Benzenoids C00755;- 121-33-5;- 1183;- 0 - - 1 N1-Acetyl-tabtoxinine-beta-lactam C20921
M214T110 13.4821574970657 0.0014015416770521 0.00216450216450216 0.00430457823853228 0.00565386624040257 1 1 1 1.32879139407066 Sc:Vv 0.0906226496368233 0.0131372647493222 up 2709 M214T110 214.085604812106 214.078547100283 214.085995311715 109.872 95.559 120.753 15 15 26391 6798.30784606934 5438.03717950674 8477.82676068474 1255.4255 8562.47976303101 7126.24014945652 52919.5104347826 60256.9440909091 60538.5461666667 64887.5210869566 67102.69524 68052.5726086957 64702.4304782609 58100.5240909091 999.899333333333 5031.592315979 4963.9997543335 6414.84177796737 8859.46828825577 10659.633057251 199681.176054054 15839.0810822197 58404.6028 24738.0737647059 156391.981217391 138006.07872 170 12 709 TRUE FALSE 0 0 1 0 - - - - - - 1 gramine CPD-8915 7 Benzyl;Fenamic;Salicylanilide;Ephedroxane;Trihomomethionine;4-Hydroxy-9-fluorenone;6,7-Benzocoumarin C12865;C13697;C18915;C17902;C17221;C07723;C16211
M214T163 14.4611766306309 0.000106185843767544 0.00216450216450216 0.000617256139246959 0.00565386624040257 1 1 1 1.30655511853437 Sc:Vv 0.178154186646476 0.153907580767591 up 2700 M214T163 214.046516501865 214.045972186816 214.047122278266 163.305 157.998 173.442 17 13 5745 1349.97364394729 634.76232956395 1361.77281068501 672.906462315151 773.308342827691 879.170856182392 17999.2624117647 19944.3059428572 19269.0079166667 15379.1875 20126.622972973 13300.3308 23219.6242162162 21654.816 394.184218186599 2562.4173634847 171.701978047689 1030.4647447635 2247.93691635132 314.922432735049 10814.315 11582.5235294118 6609.82782352941 21081.6762 47036.2653461539 20561.5168181818 [M+Na]+ 191.058 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-oxo-indole-3-acetate 2-OXINDOLE-3-ACETIC-ACID 3 5-Hydroxyindoleacetate;5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline;5-Phenyl-1,3-oxazinane-2,4-dione C05635;C06725;C16596
M214T238 0.000243195420834757 0.00439010042826295 0.00216450216450216 0.010620249122446 0.00565386624040257 1 1 1 2.19116996470518 Sc:Vv 0.834927954862896 1.91636574860675e-07 down 2714 M214T238 214.121514407409 214.114826977326 214.129349016404 238.059 229.454 250.122 14 14 94935 274194.303710938 6280.08626190477 261683.225992839 2168.18 1498.51975 4878.85340816327 245169.620705882 709.953333333336 2392.46057142858 164082.467833575 187187.446155548 796.168750000002 206618.02787691 192700.662594066 2745.07 2482.10470588236 4034.01522222223 531895.707763672 63635.8129882812 1587.33563636364 2853.5 20416.363401413 6132.55178578695 2227.442 7340.37332956415 2293.74470588236 [M+Na]+ 191.131 39 1 107 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Phendimetrazine;N,N-Diethyl-m-toluamide;N,N-Diethylphenylacetamide C07904;C10935;C10938
M214T241 0.0240350824525477 1.71899968435158e-05 0.00216450216450216 0.000176508989422895 0.00565386624040257 1 1 1 1.99183825469116 Sc:Vv 0.0512357657601762 0.0150497637676021 down 2707 M214T241 214.085795557636 214.078844896234 214.086128795973 241.363 227.73 249.88 29 26 206300 313569.807777777 246509.412962963 296362.577269231 1263382.43089655 688880.784827586 1103116.4144 317522.516458334 302535.468041667 303178.536923077 308417.743875 292038.1256 270132.691583333 270204.71875 286440.939538461 234233.8975 72408.4888888889 445970.756 644688.047833333 129362.66004 401292.615208333 25182.5633333333 22572.4504285714 3732.16444444444 52862.2975609756 12468.6788888889 6947.58676470587 [209][M]+ [M+H]+ 213.078 65 18 969 TRUE FALSE 0 0 1 0 - - - - - - 1 gramine CPD-8915 6 Benzyl;Fenamic;Salicylanilide;Trihomomethionine;4-Hydroxy-9-fluorenone;6,7-Benzocoumarin C12865;C13697;C18915;C17221;C07723;C16211
M214T242 0.107987631306202 1.29535020760209e-05 0.00216450216450216 0.000146719001837937 0.00565386624040257 1 1 1 1.54599145250824 Sc:Vv 0.180780553765225 0.113649905199982 down 2692 M214T242 213.978457262679 213.977147905749 213.980196803128 242.42 240.195 244.227 19 19 3128 9361.99703703704 5322.43084210526 20727.0391666667 17170.49568 19512.3732142857 9542.3288888889 9579.91026086957 8931.20666666668 7634.18372727274 10538.02375 7284.79362962962 6703.744 5977.54315789473 8098.90816 7305.2790909091 7859.73758333333 4150.57161111111 6723.11724137931 5111.94048276155 6203.57389473684 2915.76487032572 818.06589716131 2070.76822916667 1170.17138461539 1895.43095280574 2039.4308742947 [M+K]+ 175.023 [M+Na]+ 190.989 [M+H]+ 212.971 65 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 monodehydroascorbate radical CPD-318 2 Monodehydroascorbate;Aminosalicylate C01041;C08055
M214T280 0.131094513694338 0.00484776345993528 0.00216450216450216 0.0114816992341779 0.00565386624040257 1 1 1 1.45471601689765 Sc:Vv 0.450082041115205 0.112171639770012 down 2698 M214T280 214.038427178259 214.036548366132 214.046324456814 279.858 276.805 284.569 14 14 4784 6898.49530000001 5538.98881530762 14973.6667236328 14682.9792105263 3235.876 19502.4954782609 8727.08308333338 4367.40785714283 2157.48460388184 3237.90161132812 2637.70649999999 6127.10799999999 5963.35090909092 4157.70046153846 15481.110168457 8480.784 8090.13353846155 4773.17166666665 6884.35763272372 12257.3415 5215.56066666668 648.948946271624 0 1154.05148111979 0 178.943368765024 [M+Na]+ 191.053 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M214T288 0.200448818033686 0.00115483458684242 0.00216450216450216 0.00370937964068442 0.00565386624040257 1 1 1 1.27438943885956 Sc:Vv 0.659125701595259 0.11473902538864 down 2710 M214T288 214.091753549997 214.090314033166 214.092303338802 288.4095 286.634 290.292 20 20 5420 13189.6924137931 5446.11249999998 4501.60117647058 13516.9515 13262.3747586207 23004.5842105263 4393.64200000001 5146.48454793294 4063.67230769233 5741.63383333332 6216.68297661675 9688.26119999999 11337.0812222222 19660.3667368421 7761.59999999998 6814.07619700712 4510.25807100184 8330.5485 10961.391 3586.59000000001 3232.70523968865 1745.77345006606 8659.56516666667 7869.00966666671 8669.21509999998 13232.8778571429 66 10 295 TRUE TRUE 0 0 1 0 - - - - - - 6 D-mannonate;2-carboxy-D-arabinitol;D-gluconate;L-idonate;L-gulonate;aldehydo-L-galactonate D-MANNONATE;2-CARBOXY-D-ARABINITOL;GLUCONATE;L-IDONATE;L-GULONATE;CPD0-1083 10 D-Gluconic;D-Mannonate;L-Idonate;L-Gulonate;D-Altronate;D-Galactonate;2-Carboxy-D-arabinitol;L-Galactonate;1,7-Dimethyluric;3,7-Dimethyluric C00257;C00514;C00770;C00800;C00817;C00880;C03215;C15930;C16356;C16360
M214T307 0.268777653827992 0.00104544466353451 0.00216450216450216 0.00342662194289803 0.00565386624040257 1 1 1 1.01175167216229 Sc:Vv 0.279022472104495 1.37447449219607e-07 down 2699 M214T307 214.039139697993 214.032667122163 214.046745250912 306.945 294.38 322.744 18 15 2786 8009.37336222331 12704.52125 3823.31076923078 6291.2068766276 3875.93727272725 6281.72842105265 4124.36063636361 9068.30778378377 7630.87499999999 4832.21998291016 5099.86594063895 4673.18714285715 5763.17054545454 6490.88300000002 7322.49844444441 11442.7051052632 5966.58461538458 5565.47923076921 8063.86292307691 4585.66964285714 3528.14023481097 1864.51922607422 1686.38736615862 4088.31825910296 1594.38667079381 4091.49176897321 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M214T337 0.16046293257505 0.000301387474622998 0.00216450216450216 0.0013261274472839 0.00565386624040257 1 1 1 1.32990612700844 Sc:Vv 0.192549912295847 0.190600938415514 down 2690 M214T337 213.958811066393 213.957748999171 213.959862996984 337.099 326.348 341.193 25 24 3540 11170.5265714286 5858.02823529413 8122.31592857143 11846.6380952381 21247.5276595744 14513.5969180328 9259.9642105263 8329.88240909089 7767.87975000002 7292.12850000001 10135.95875 5026.61592592592 9174.89660606061 7284.41078260871 10119.6882352941 12496.4933333333 10166.6472631579 15313.87575 11625.3938333333 14448 892.897499999997 1113.20960998535 3637.03378947368 3641.75621052631 1525.12972883745 3215.5695 [205][M+1]+ 78 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 2,4,6-Trichlorophenol;2,4,5-Trichlorophenol C07098;C07101
M214T38 0.0245876520981527 0.000225305649198235 0.00216450216450216 0.00107156897962122 0.00565386624040257 1 1 1 1.97117141626522 Sc:Vv 0.405496093779943 4.9875771970173e-08 down 2697 M214T38 214.042738001072 214.041437454459 214.045766352706 37.506 35.168 47.223 20 20 13301 4177.418 8130.22971428572 10273.7767692308 23276.16 6766.13454545455 7211.82 6353.61942857143 4461.865 4870.008 6797.70000000001 7363.74363636364 605.9412 6407.81999999999 5222.20428571429 11263.7485714286 13712.7 14783.36 10933.1933333333 9466.85175 7830.16285714287 686.40184211731 128.34503809611 0 0 181.37720489502 238.571562194824 [M+H]+ 213.034 8 1 66 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M214T381 0.173955140513916 0.0257114956144811 0.0151515151515152 0.0461018840841016 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.29835518874315 Sc:Vv 0.0914967317825752 1.7726259417117e-08 down 2716 M214T381 214.165431778934 214.164221684242 214.166493135805 381.111 378.922 384.098 20 20 6493 12283.9071428571 10759.7037333333 5088.65071428572 41685.5257142857 32566.4727272728 30469.5144 15629.952 19260.243736842 19918.2766666666 19155.105882353 17150.096923077 16649.5366153846 16722.6423529411 16395.7293043478 14523.0846666666 12763.1466666666 30068.91655 20435.1155555556 31013.8445454546 21288.4766666667 0 0 0 0 228.542053222656 252.884033203125 [M+CH3CN+Na]+ 150.154 [M+CH3COO+2H]+ 153.139 23 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M214T399 0.0942393156585845 0.000971692612269306 0.00216450216450216 0.0032381491050029 0.00565386624040257 1 1 1 1.34332711146562 Sc:Vv 0.09268910021431 1.12467330238924e-08 down 2702 M214T399 214.058233183823 214.056294235766 214.059008797121 398.88 397.641 403.398 23 23 38313 60831.8105 32400.3487499999 21431.68 158235.395043478 106758.042857143 199756.257749999 82574.8590526317 75034.2942000001 80021.7801666668 76001.0867692306 82605.1176818182 85268.4415 62708.5900000001 78974.360526316 58940.9052631581 99269.8915384615 90430.0019999998 26842.249 112729.0176 33085.0088888889 8263.18181818182 6599.08125000001 5013.86768341064 16120.8625 7005.83539496528 8007.86323996151 [208][M]+ [M+K]+ 175.091 18 9 125 TRUE FALSE 1 score{0.9667}adduct{(M+K)+}name{L-Citrulline}labid{S0063} 0 1 1 L-Citrulline HMDB00904 Organic acids and derivatives C00327 372-75-8 9750 0 - - 4 Carbendazim;L-Citrulline;Tetrahydroxypteridine;Xanthine-8-carboxylate C10897;C00327;C03178;C03314
M214T407 0.144590830094204 9.39331827389102e-06 0.00216450216450216 0.000119837488841862 0.00565386624040257 1 1 1 1.4086792400337 Sc:Vv 0.611517346807889 6.34509119138732e-09 down 2693 M214T407 214.001609639298 213.999732960072 214.002263853262 407.161 398.178 408.937 25 25 22913 51609.1134999999 64521.7470000001 28870.0805882353 57294.7155000002 83937.6194285714 92385.1827619046 140328.02973913 87086.6585238097 55130.7510000001 45339.5949999999 36752.8936923077 57198.0800000001 62961.304 8458.73594736841 107041.14 78747.5277777778 133821.049090909 83545.0076666666 96025.7636363635 79059.1825499999 14770.018125 12428.4947368421 13699.242631579 10528.2102793818 3898.16019999999 3281.28000000003 [207][M]+ [M+CH3CN+Na]+ 149.986 [M+CH3CN+Na]+ 149.986 16 13 72 TRUE FALSE 1 score{0.8903}adduct{(M-2H+3Na)+}name{L-Glutamate}labid{S0056} 0 1 1 L-Glutamate HMDB00148 Organic acids and derivatives C00025 56-86-0 33032 0 - - 0 - -
M214T418 0.193539975676851 0.00267600371057907 0.00216450216450216 0.00713580758114723 0.00565386624040257 1 1 1 1.28948131007859 Sc:Vv 0.409586413212528 1.38657917637411e-05 down 2694 M214T418 214.018771193151 214.01762509513 214.03063279612 417.696 406.654 428.254 28 24 6133 16466.391 4257.65896551723 8521.12799999999 15659.1 12770.9313478261 7826.15317647061 8174.99355555557 18375.7421875 9665.23405555556 7051.64285714285 7700.94000000001 18319.9957111111 18867.9109 15687.7019047619 13728.9657142857 11654.3114285714 4616.93555555558 12007.7685 21486.1380277778 10488.97552 4060.875 857.20319999999 2820.51132011414 9658.85461538457 870.048000000002 3553.81335294117 [M+CH3CN+Na]+ 150.008 14 1 50 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M214T48 0.158801495249059 0.00755863684917903 0.00865800865800866 0.016530300118266 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.3059617111118 Sc:Vv 0.319808399918693 0.132090829122608 down 2689 M214T48 213.938892742882 213.935463810289 213.940868144325 47.5545 39.539 62.465 22 20 10834 20763.8265625 3828.93923076923 25568.9176470588 11909.2096774194 21298.7427142857 5236.41386769613 22443.936 19272.9056842105 33176.6197142857 26895.1785882353 31235.1524545455 47634.8632816901 32798.8390434783 20574.9727826087 136518.132521739 172831.972551724 7688.23665517242 17568.4599534884 49474.0211612903 11234.0041666667 303.282409892363 586.345600400652 7804.596 86.5278434753418 374.485860024729 2146.49455035174 [M+H]+ 212.923 89 1 55 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M214T523 0.0559535987563271 3.18681297553707e-07 0.00216450216450216 1.27874949328974e-05 0.00565386624040257 1 1 1 1.7061713340525 Sc:Vv 0.331380401994255 0.251913303384553 down 2718 M214T523 214.165455292056 214.164661211058 214.167633409032 522.8995 511.66 526.216 18 18 2734 12550.6162222222 7932.58744444441 6867.2915222168 7679.2361904762 6360.46229999999 5949.02368421048 7042.31574999996 4406.12650000004 5098.70760000003 6587.33176470589 11486.1435526316 10589.7554736842 8299.68275756836 7071.70684210531 7077.97440000003 3549.68305263158 5720.79600000002 5731.36221313477 7049.94984210527 7704.34843749998 921.078845214844 719.089799999999 566.98769124349 456.063842773438 318.846069335938 240.268707275391 83 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M214T93 0.057486766922952 0.000561261403208044 0.00432900432900433 0.00213967260619876 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.60452416162187 Sc:Vv 0.52905609107746 2.98443579279287e-08 down 2691 M214T93 213.969946728518 213.957707128482 213.97185784258 93.2315 84.789 113.661 16 14 2912 5124.87185668945 1013.14509228962 4947.28264285714 1951.87038140548 3394.38465811989 2077.87557181334 613.184599999998 3433.38413333333 5486.14132352941 4569.59925 3753.1665 807.556923076923 4957.77419354839 4046.40478723404 15934.2536363636 38341.75678125 2257.4927444458 2563.25314241297 5260.53 348.599999999999 393.491949037064 110.318239997415 518.883 487.689341517857 1057.00496292114 2914.86314900716 [M+K]+ 175.012 88 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M215T242 0.209190809521224 0.00920663808180409 0.00216450216450216 0.0194087222391556 0.00565386624040257 1 1 1 1.20368033878359 Sc:Vv 0.0595342454719428 0.0498748623733032 down 2740 M215T242 215.088963983813 215.088037880777 215.090115885808 241.736 237.504 249.73 21 21 31638 49352.8677777777 42445.3988518518 55719.1944615384 192748.743208333 107810.294857143 162934.464 49439.0917826087 46511.37024 52164.1047777778 45038.974 44295.6674999999 44605.3280454545 43827.2 44440.6565217391 35194.6466666667 56902.305715332 67961.058025 96214.0006285716 20600.2423793103 59398.7211111111 32326.990461077 32778.676235199 45317.7197614397 11946.1588235294 38431.8634272984 3067.14857142858 [209][M+1]+ 65 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 L-arginine;D-arginine ARG;CPD-220 2 D-Mycinose;Guanidinoethyl C11913;C04071
M215T279 0.231195917881953 0.00261589780465386 0.00216450216450216 0.00703134670537618 0.00565386624040257 1 1 1 1.32247961811755 Sc:Vv 0.554211025412595 0.115158595251629 down 2730 M215T279 215.048968963045 215.04811397837 215.049584896315 279.1765 259.833 281.311 26 24 45686 207732.78832 86450.5920000001 97706.8601500001 74016 100783.444173913 139005.020454545 217060.842600001 180331.0768 78324.285 84437.8838709679 64393.5733333334 100135.5715 122391.072 25973.6744 109296.381142857 77482.0048000003 136244.6736 108409.085181818 58492.5509804174 152611.274285714 156832.628 28136.3985500001 9137.45042857144 32504.3410526315 9133.26731540846 15263.9995714286 [211][M]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M215T298 0.149316436724788 0.00125173723366604 0.00216450216450216 0.00394760586271772 0.00565386624040257 1 1 1 1.43152362244658 Sc:Vv 0.665654807381523 0.143135031763159 down 2731 M215T298 215.048952615625 215.039503208202 215.049827538057 298.173 295.272 313.755 31 24 25905 267355.926666666 60100.2154999999 65264.9686153846 60693.752 86507.5040869567 221149.067212121 158392.2184 138958.440933333 53894.9599999998 41962.3245121951 42711.5519999999 71570.4826000002 82187.4646551725 7561.90749999999 68299.4273214286 42708.5275499999 122915.826 155455.510736842 172631.799811321 83161.6000000001 69723.2722 16791.4476447472 17821.4042946144 6429.96553333334 1383.9258 10090.388 [212][M]2+ 53 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M215T336 0.219844709425166 0.000483475171242497 0.00216450216450216 0.00189754311448076 0.00565386624040257 1 1 1 1.22417825393824 Sc:Vv 0.135273483077809 0.111690233875077 down 2723 M215T336 214.953649416156 214.952740139709 214.954719092748 336.456 324.363 341.193 31 26 9737 36120.9540625 25910.5945434783 27087.1597297297 36718.7904761905 41844.4966666668 33643.5123809524 31259.7288947369 32960.0006567164 30213.6265844156 23172.5245555556 24680.6083333333 21999.6 29512.6894285715 26138.2792682927 34357.1803499999 37435.1110000001 33680.2188888889 50278.6513636365 37687.516 40632.157894737 4940.54285714286 5525.65081249999 8894.27999999999 18861.1933461538 13462.82 7557.20447058824 [205][M+2]+ 78 1 19 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Sodium;2,6-Dichloro-para-phenylenediamine C08171;C19399
M215T351 0.0683123340755558 0.000444483695066162 0.00216450216450216 0.00177566931800641 0.00565386624040257 1 1 1 1.57238231700697 Sc:Vv 0.0967764391962827 0.0193840295433913 down 2745 M215T351 215.138513514971 215.13760669916 215.138960056107 351.361 349.52 355.084 25 25 69982 63403.7353888888 101613.52631579 97994.1000000002 119199.075 103592.94 103793.76 272299.2778 226236.41837037 197356.0269 216975.343703703 198693.122727273 198259.38328 218765.366666666 212043.442857143 116880.968421053 100161.909473684 170132.183333333 190666.322222223 178031.14 137237.23125 11068.8780952381 10121.7285714286 13159.575 1239.62756347656 17348.9909047619 7167.29538461534 72 11 217 TRUE FALSE 0 0 1 0 - - - - - - 2 dethiobiotin;methyl ecgonone DETHIOBIOTIN;CPD-9775 4 Dethiobiotin;L-Metanephrine;Tenuazonic;Ecgonone C01909;C05588;C08511;C20371
M215T377 0.0238199191770756 2.63117706350622e-06 0.00216450216450216 5.33357736821424e-05 0.00565386624040257 1 1 1 2.00670737816117 Sc:Vv 0.100188955931574 0.0537704250787124 down 2746 M215T377 215.138042586583 215.137660851186 215.138914128492 376.818 364.471 378.53 24 20 25785 142241.110153846 116550.893857142 145632.968571428 116555.620210526 146717.559705882 154387.65009091 42791.9535789474 43932.84815 40441.9054285715 48791.6639999999 41214.0978947368 40678.4952631578 42265.642 50777.775 133358.127804878 76538.2654285713 152519.304 181885.73368421 86072.6790000001 116109.569523809 5957.76613871257 6218.45358428955 4225.29623413086 1868.42809753418 5600.60476202714 4221.07718377364 [214][M]+ [M+H]+ 214.13 3 5 84 TRUE FALSE 0 0 1 0 - - - - - - 2 dethiobiotin;methyl ecgonone DETHIOBIOTIN;CPD-9775 4 Dethiobiotin;L-Metanephrine;Tenuazonic;Ecgonone C01909;C05588;C08511;C20371
M215T39 5.12042842027803 4.27708971299258e-05 0.00216450216450216 0.000331046127754362 0.00565386624040257 1 1 1 1.26027207148593 Sc:Vv 0.301684161685232 0.286942961669861 up 2747 M215T39 215.141879248683 215.138819882471 215.143011176653 38.554 31.822 42.666 30 26 9730 12269.62 9617.88388888889 15705.1793888889 5423.36835294118 8184.94142857143 7209.22588235294 32409.0988421053 40488.6495882353 17534.7567857143 40775.7883333333 33174.5683333333 19934.79 44786.5395384615 39998.8761038961 15106.9288064516 21616.4447058824 9623.7375 12234.545 7184.39083333334 14453.045212766 33413.3462142857 112088.151094737 75366.827625 80465.8375890411 69943.25 89948.88 [M+Na]+ 192.145 [M+H]+ 214.13 [M+H-2H2O]+ 250.154 8 1 102 TRUE TRUE 0 0 1 0 - - - - - - 1 dethiobiotin DETHIOBIOTIN 1 Dethiobiotin C01909
M215T47 0.0824401879906339 0.0022552638842054 0.00432900432900433 0.00627131917847751 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.10281939420532 Sc:Vv 0.156586185082428 0.0199133895988556 down 2724 M215T47 214.947094579569 214.94331951502 214.947969101328 46.978 39.008 66.485 21 17 52249 3164.45434285714 488.654708862305 9891.29142857143 1315.16 2782.3075 729.626831054688 8144.9172 8910.40796296296 8270.65096 8980.29 8236.21052631579 10548.0569090909 11893.7888888889 7767.50318181818 38996.0182857143 303931.146 571.001594377601 1595.58933333333 20487.41744 1557.71764705882 91.1230225335984 0 905.779396057129 164.489688873291 189.851928710938 167.751689710115 [M+K]+ 175.976 89 2 178 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M215T57 0.27805760078721 0.0262987131472489 0.00432900432900433 0.0470042521240811 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.09672550143529 Sc:Vv 0.632939550019448 1.5347642812293e-07 down 2732 M215T57 215.05180983879 215.050449923275 215.058458671817 57.3785 47.478 77.049 28 21 2269 4135.03511111111 10202.5542857143 4308.7075 5892.2792 13244.2125825243 7739.26904347826 14814.8766428571 4200.3390625 674.023882352941 6252.7586 9338.39214285714 4695.68 13861.5250905355 6581.79913636364 8170.47 6207.20309917743 8882.02400373376 8619.89483070374 2682.3654 4114.164375 9594.4520754717 5302.638 8239.3273125 11315.1805714286 326.400000000003 5822.99481818182 176 1 237 TRUE TRUE 1 score{0.9795}adduct{M+}name{sn-Glycerol 3-phosphoethanolamine}labid{S0362} 0 1 1 sn-Glycerol 3-phosphoethanolamine - - C01233 - - 2 L-quinate;2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone QUINATE;PENTAHYDROXYCYCLOHEXANONE 6 Quinate;2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone;Valiolone;2-epi-5-epi-Valiolone;5-epi-Valiolone;2-epi-Valiolone C00296;C01295;C12113;C17691;C17694;C21282
M216T140 0.249924625803623 0.00696172238860608 0.00432900432900433 0.0154432019099701 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.19244505289015 Sc:Vv 0.372981423121417 0.115612340314227 down 2769 M216T140 216.113508323749 216.111283661309 216.123338944829 139.902 124.958 154.052 20 17 1638 11189.6374333333 14336.7841463415 15480.53 6104.21933333334 5337.1997857143 10058.0190687913 2003.02186363636 2296.258875 2146.57722222222 2674.33625 3582.58359090909 3975.82711764706 5477.03263888889 3485.39180952381 5352.26579364977 6887.98579624721 5043.51726713635 6311.6312 5787.97780609131 5592.1416042162 6819.4839797247 7283.21923629097 2349.05233333333 1392.55066666666 727.819999999999 7899.81021950462 13 1 120 TRUE TRUE 0 0 1 0 - - - - - - 1 harmol CPD-9941 5 dl-Methylephedrine;N-Nitrosodiphenylamine;4-(2-Pyrazinylethenyl)phenol;4-Hydroxyazobenzene;para-Nitrosodiphenylamine C13639;C14742;C15042;C19433;C19479
M216T216 0.0725641648382843 1.06967978819633e-07 0.00216450216450216 7.05862916289309e-06 0.00565386624040257 1 1 1 1.6866556852805 Sc:Vv 0.0672557203631526 0.0660245606083533 down 2774 M216T216 216.158914792527 216.158396967698 216.159586557285 215.7335 212.454 218.521 20 20 5967 36309.0346666667 22403.8956521739 18334.7697272727 15648.3142857143 18788.41825 22635.96865 12389.8971428571 11952.4554285714 12559.7637 13326.415826087 11825.4492631579 11586.3401818182 10655.8786666667 12194.127 16638.53555 13846.7497142857 23653.6228571429 20773.1716216216 11141.4227619048 14342.0284090909 2710.6393560791 1374.43212426227 2159.55903957201 3081.25819702148 1782.07376861572 1276.04258791606 [M+Na]+ 193.163 154 10 54 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M216T279 0.286009274554197 0.0276027050088553 0.00865800865800866 0.0488889730022765 0.0176845392272772 0.944444444444444 0.75 1 1.25872056697895 Sc:Vv 0.51051031423743 0.111985028223909 down 2752 M216T279 215.550630821994 215.549838680615 215.551560462683 279.483 276.421 281.311 21 21 8885 32516.9063822428 17169.8796470588 28807.3305 16641.9553529412 18621.4018368191 23974.704 35028.8225714287 28418.3314285714 12753.72 14119.2 13288.6875 22236.4461016949 20737.3605263158 3725.50533333336 18585.3394782608 13378.5815625 25154.9455714286 19021.5894554986 11315.192 26321.9833333333 29710.5634545455 6947.48457142858 702.898651123047 5247.96490000003 179.289256220279 3038.43650000001 [211][M+1]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M216T280 0.073103480352626 1.00701279089943e-05 0.00216450216450216 0.000125152741887998 0.00565386624040257 1 1 1 1.62895226743834 Sc:Vv 0.796131267546548 0.209375210444353 down 2759 M216T280 216.052752838019 216.049801206754 216.05403267182 279.7425 278.176 286.793 18 18 20346 88206.2834210526 13164.372 58318.4463157895 25139.2000000001 41726.6266666667 32636.8504545454 33949.1385000001 18220.8966666666 4192.8042857143 6561.16000000002 7694.08976236979 7675.61666666667 9757.11360000002 7392.34048631456 20674.3955 7649.48892857141 10868.7576315789 22323.7780312931 6106.80305882352 46846.3452631579 10415.0290588236 5768.03897094726 3198.25462805707 4655.41269059615 2357.66080322266 4433.12753448486 [211][M+2]2+ 45 2 184 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M216T298 0.110066780121875 0.0002706789332037 0.00216450216450216 0.00122417407712367 0.00565386624040257 1 1 1 1.57153580599214 Sc:Vv 0.582932428201566 0.0915088364699069 down 2753 M216T298 215.550734307029 215.543726223523 215.554730798012 297.9385 295.4 315.228 14 14 5810 102981.070985507 11552.7676244275 13441.1689910889 14918.560542806 19766.6107741935 28564.3369565217 24383.3028888889 23945.9229 12865.7920833333 7593.81231689453 7170.57556152344 17475.1968678442 19378.4633513513 1136.99 10048.5276818182 9224.42757021148 24829.4272903226 21032.55 18316.1931290323 19980.38835 1931.66999999998 2783.8616834368 1051.12125159954 3042.27470942906 1727.19211832682 1494.35051574707 [212][M+1]2+ 53 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M216T317 6.21434350075329 7.48389172712948e-05 0.00216450216450216 0.000480284470719767 0.00565386624040257 1 1 1 1.28556713347589 Sc:Vv 0.35483466041423 0.152783780237463 up 2766 M216T317 216.085973310871 216.082135578592 216.08635018437 317.359 298.686 318.33 14 14 9500 4235.82975260417 4072.41106160482 4584.50692471591 4205.42388083718 3538.4599609375 4744.24333190918 5782.31499999997 5519.584 12217.6681666667 10622.367 11371.6923076923 6281.73899999995 5407.07225 9309.03891666668 6468.76898193359 5196.84590565075 785.779199999999 4894.9586986195 3311.33612615412 1663.60391235352 14787.2836666667 40311.6600000001 25433.8560000001 13158.7774999999 33114 24275.6696086956 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 kinetin;(R)-3- (3,4-dihydroxyphenyl)lactate;(S)-3,4-dihydroxyphenyllactate;D,L- γ-hydroxyphosphinothricin CPD-4609;CPD-6982;CPD-7022;CPD0-1245 6 Succinylproline;Kinetin;3-(3,4-Dihydroxyphenyl)lactate;3-Methoxy-4-hydroxymandelate;Syringic;(3E)-3-[(1R,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoate C11711;C08272;C01207;C05584;C10833;C21086
M216T338 0.279223279460351 0.0074478156121043 0.00865800865800866 0.0163322429605128 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.06832416173775 Sc:Vv 0.192502625203213 7.71354559274799e-09 down 2755 M216T338 215.956340975293 215.955330335405 215.957755964566 337.672 335.924 340.534 13 13 915 1479.94769052359 1214.30429999999 640.546162923177 1436.06170588236 2727.505 1867.82142857142 1428.96285714285 1401.5646 1228.22775878906 992.469196864537 1024.39678083147 1565.47485714286 878.067232572115 1307.97451851852 1211.23635864258 1807.36 866.287923076921 2697.99749999999 2341.67245945946 2272.73538461539 0 131.1251953125 327.866380964007 130.73929302509 0 132.295924595424 [205][M+3]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M216T351 0.212939453308845 0.000718117228913274 0.00216450216450216 0.00257417542814717 0.00565386624040257 1 1 1 1.14175167093315 Sc:Vv 0.0785949937135439 4.56880858645198e-08 down 2771 M216T351 216.141709830133 216.140508626866 216.143025516723 351.425 348.89 361.295 21 20 9763 8839.38952941174 13674.2621052632 14017.44 17219.1783333333 13060.623 14545.1405 35732.3794285713 27973.8793333333 27742.92455 30418.2878048781 29481.5732777778 27897.7461904762 28440.9825 27745.2027659574 17579.7231578948 12269.7473684211 23076.8421052632 23288.6010000001 19387.4 14007.65525 2307.98544311523 1547.77843840226 4926.430859375 0 3336.87243652344 2406.59469909668 [M+NH4]+ 198.103 49 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Phenethylphenol C14340
M216T377 0.211692477163822 0.000594467255497132 0.00216450216450216 0.00223315012718069 0.00565386624040257 1 1 1 1.22848844991795 Sc:Vv 0.138011266067454 6.84251778489907e-09 down 2773 M216T377 216.141375461821 216.140586796272 216.143677754597 376.565 374.906 377.863 13 13 4142 17632.174 15871.076 21144.4033333333 20371.49225 14377.5375 27923.4358780488 8068.82309999999 7937.42071533203 8632.75147705078 8276.90120496248 8292.79299316406 8834.65791722348 5389.31869230771 8075.03283996582 17205.3961578947 9274.4928 18180.1264444445 18979.8666666667 15558.7871428572 16263.06 2288.18121846517 1551.21350097656 6937.67980475175 1661.88035583496 4829.43328857422 4581.02197265625 [214][M+1]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cycloate C18780
M216T396 0.167679687528224 1.96504210211509e-05 0.00216450216450216 0.000191726141033752 0.00565386624040257 1 1 1 1.27068487701487 Sc:Vv 0.215570073205477 0.173281747094309 down 2765 M216T396 216.085869912023 216.084511906812 216.086825848218 396.404 384.064 406.074 27 17 8885 85079.8512857143 23462.66 42279.4210526315 33597.2773529413 45858.6446111112 24255.894117647 17800.9049444445 15982.7694117647 17126.9142599667 19477.3169444445 16890.778882353 27864.0666333333 17997.44 23026.1173670152 16393.4894117646 17198.2742560892 21244.8 39838.5288888889 129518.143904762 27245.6990588236 12062.2380390167 14240.8285217285 10421.3006820679 4800.04199861225 11715.5571648093 12049.1494750977 18 2 91 TRUE FALSE 0 0 1 0 - - - - - - 4 kinetin;(R)-3- (3,4-dihydroxyphenyl)lactate;(S)-3,4-dihydroxyphenyllactate;D,L- γ-hydroxyphosphinothricin CPD-4609;CPD-6982;CPD-7022;CPD0-1245 6 Succinylproline;Kinetin;3-(3,4-Dihydroxyphenyl)lactate;3-Methoxy-4-hydroxymandelate;Syringic;(3E)-3-[(1R,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoate C11711;C08272;C01207;C05584;C10833;C21086
M216T477 21.8642377925742 3.25596045883674e-05 0.00216450216450216 0.000275794863937634 0.00565386624040257 1 1 1 1.52864033883878 Sc:Vv 0.54338973987947 0.104503446747239 up 2751 M216T477 215.50406740459 215.501570380111 215.505028996899 477.242 474.206 499.861 19 16 4721 376.759024483817 305.153584798177 244.447835286458 1247.85815429688 1448.10177001953 1191.45333333334 11579.3868 17720.86528 12707.8572105263 14916.2588421052 14782.3435 27113.7346153846 37275.7970149254 7250.14517647058 1612.10204347826 132.221064028533 470.830346679687 1102.53988508745 221.828599409624 563.15541408373 41229.3683835617 38386.1192592593 15260.9347391305 17298.64145 10667.3623529412 19932.5182608696 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M216T478 4.46586530341632 0.0101596093969623 0.00216450216450216 0.0210589787870391 0.00565386624040257 1 1 1 1.13303607472875 Sc:Vv 0.350499757094248 0.247395625616798 up 2757 M216T478 216.002617613327 215.991012222265 216.003497492144 478.099 473.575 497.385 17 15 3653 6597.00974041483 9913.67633454696 543.932000000003 5596.503515625 7499.87052055027 8939.75393121893 13710.8059354839 21594.2017021276 23696.546 16572.0873043478 22888.7910262398 21725.9637931034 28013.95 6582.76235294117 8386.60526275635 5027.89775202825 9550.78920491536 7089.2816212972 612.95 9128.36533447266 37058.9667567568 36264.3641142857 13636.7636363637 18755.4614545454 10828.7333333333 24167.637 [210][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M217T161 0.0744208846680052 0.00114008215173092 0.00216450216450216 0.00367735140134443 0.00565386624040257 1 1 1 1.53203463595981 Sc:Vv 0.0755321527653504 0.0749675967173873 down 2786 M217T161 217.067780511154 217.066138643887 217.06845820801 161.0615 148.608 167.707 26 26 21286 54552.9033076923 93607.5150000001 16425.5101875 168280.787125 195708.439666667 122933.658857143 58544.4482580645 50670.9583448275 54723.4485000001 49842.62096 46585.7535000001 55836.6867692308 46968.9376153846 51077.9262857143 42369.3816 58098.4629310345 53257.4998421052 77162.4136111111 91428.6786206898 44741.1430967742 9642.47900000002 10303.81 6966.06515789473 16156.0527333333 8716.4253 11318.6019047619 [M+K]+ 178.104 33 2 114 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M217T295 0.265214791157755 1.85288945712364e-05 0.00216450216450216 0.000185557251681454 0.00565386624040257 1 1 1 1.12112213166286 Sc:Vv 0.236032718550128 0.142704750660964 down 2794 M217T295 217.088655655933 217.079105392686 217.089800317659 295.2275 290.572 325.643 24 23 3399 26196.1340952381 14683.1818275862 12619.0107421875 10919.5461077009 11949.5497435897 17113.9589565218 7100.15383333333 4678.10199999999 7072.36568965518 5932.86153846155 7114.995 9523.36357142857 8625.375 9261.38169230769 11865.0229411765 7105.31388888891 18854.8071428572 19450.571875 7975.07600000002 22138.3295454545 6708.548 9192.40833333336 5995.64368421054 4025.18666666668 4987.45714285712 9748.02408854167 [M+Na]+ 194.099 53 1 123 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M217T327_1 0.228522736276783 3.02200216830334e-07 0.00216450216450216 1.23708191640156e-05 0.00565386624040257 1 1 1 1.3114565647595 Sc:Vv 0.129448543556028 0.0248359503550634 down 2776 M217T327_1 216.906049633635 216.904410200729 216.907540615317 327.492 325.878 346.157 22 21 3207 10197.74 9562.31999999999 11158.5313571429 9199.72900000004 8318.26814285715 7818.18923076922 7003.16399999998 5607.79511369978 5007.27916666666 6428.74923076923 5357.87999999999 4821.56916666664 6605.72126116071 6114.26857142858 6146.45886666666 5053.39846153845 7057.73049999999 6164.88388888888 5136.42307692308 8337.08571428573 6225.711 5223.39381818182 3701.616 3290.3091008113 3507.56576538086 3510.75439453125 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 diphosphate PPI 1 Diphosphate C00013
M217T327_2 0.332765450912116 0.023225595007013 0.00865800865800866 0.0422960533608197 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.08052565604728 Sc:Vv 0.30651905552591 0.277582247035426 down 2778 M217T327_2 216.965301585702 216.962258025969 216.966668675057 326.688 325.052 330.005 15 15 1230 2275.4772857143 1439.35999999999 2415.12179999998 1313.52333333333 1918.15000000002 815.406036376953 939.188799999997 1080.00533333334 1175.96159999998 1813.55666666667 1079.34399999999 902.05517578125 684.173950195312 998.379000000016 528.191040039062 784.728000000002 527.489936828613 1364.12000000001 744.319999999999 1813.34000000001 1126.2900390625 1294.83343505859 98.6386947631836 355.332702636719 0 97.7339324951172 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M217T362 0.0318830784159129 1.12987766267078e-05 0.00216450216450216 0.000135274660692672 0.00565386624040257 1 1 1 1.63436088148849 Sc:Vv 0.0765866723264215 0.0653415792216753 down 2780 M217T362 217.031120005871 217.030321687969 217.031525797977 361.9405 359.501 363.874 20 20 26418 9149.82187500001 34523.242105263 18269.0915789473 36000.4088888889 62970.2400000001 12117.5528571428 34883.8880952381 34475.8527272727 35397.9680555555 37084.229 31815.6799999999 31730.98775 39234.1666666667 35978.8370526316 89305.8154736841 106514.01 91964.2453333329 90535.2652631579 48074.6917894736 121028.1 680.062789916992 887.804617745536 1633.05569458008 1826.67935341283 1836.1840938992 708.043426513672 [216][M]+ [M+Na]+ 194.042 51 15 43 TRUE FALSE 0 0 1 0 - - - - - - 10 (2,6-difluoro-4-hydroxyphenyl)pyruvate;2,4,6-trinitrobenzene;aldehydo-D-glucuronate;β-D-glucuronate;5-dehydro-D-gluconate;2-keto-D-gluconate;α-D-glucuronate;2-keto-L-gulonate;aldehydo-D-galacturonate;α-D-galacturonate 26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE;246-TRINITROBENZENE;CPD-15530;CPD-12521;5-DEHYDROGLUCONATE;CPD-377;CPD-14488;CPD-13059;CPD-15633;CPD-12523 23 1,2-Dihydroxydibenzothiophene;Dibenzothiophene-5,5-dioxide;Sodium;Bisthiosemi;D-Glucuronate;D-Galacturonate;D-Tagaturonate;3-Dehydro-L-gulonate;D-Fructuronate;5-Dehydro-D-gluconate;D-Mannuronate;2-Dehydro-D-galactonate;L-Iduronic;2-Keto-D-gluconic;L-Guluronic;Galacturonic;beta-D-Glucopyranuronic;2-Dehydro-L-idonate;D-Glucuronic;L-Altruronic;D-Alluronic;D-Guluronic;D-Taluronic C06722;C21150;C13085;C19137;C00191;C00333;C00558;C00618;C00905;C01062;C02024;C03342;C06472;C06473;C06477;C08348;C08350;C15673;C16245;C21034;C21037;C21047;C21059
M217T43 0.174010074138394 2.65176242309812e-06 0.00216450216450216 5.34764507862171e-05 0.00565386624040257 1 1 1 1.2855234681288 Sc:Vv 0.0632946246108487 0.0563785239084112 down 2796 M217T43 217.10419371581 217.100905761554 217.106151378196 42.7135 29.574 55.68 36 26 28137 126827.318095238 62306.6515789473 122362.444894737 70328.0648 102310.896 51654.5529 88645.15275 89047.955952381 79355.388 92529.76755 98232.3657142857 91516.7718 88912.467 87874.863 125822.652 100730.235294118 66379.2926923077 47216.0131578947 114532.9429 69624.7905263158 27363.5436315789 15225.2512 15360.7466666667 14467.2287826087 18755.744 29669.36544 [217][M]+ [M+K]+ 178.138 77 3 126 TRUE FALSE 0 0 1 0 - - - - - - 2 clavaminate;L-mimosine CLAVAMINATE;AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE 1 3-(3,4-Dihydroxypyridin-1-yl)-L-alanine C04446
M217T441 0.24274860914587 0.00435575618531337 0.00216450216450216 0.0105523646137913 0.00565386624040257 1 1 1 1.10470550086708 Sc:Vv 0.320044571466041 7.80701029472916e-08 down 2791 M217T441 217.081286940823 217.079602739792 217.083473423281 441.2615 435.198 444.117 16 16 2236 6190.83333333334 4968.92812499999 4235.85176470588 15120.5288275862 11122.8014831543 5453.66500000002 10187.1607894737 9184.5556640625 6694.86834782608 10161.2267388238 6389.4988235294 4839.31983333332 10810.6967468262 4271.56285714285 4421.79620689655 6863.49899999999 7097.70966666666 8921.07820129395 6303.49933333332 7776.72111111112 8230.50347900391 7756.36957126194 6669.708 1474.88399999998 8212.59613037109 6585.76102941176 96 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 4,4'-Thiodianiline;8-Hydroxyalanylclavam;Clavulanic;Isoclavulanic C19303;C17359;C06662;C11833
M217T463 0.0260417668160842 1.86825549217934e-07 0.00216450216450216 9.76225769846775e-06 0.00565386624040257 1 1 1 2.05920455075784 Sc:Vv 0.257181144470691 1.36658119466849e-08 down 2800 M217T463 217.128979033434 217.127905825038 217.129631383313 463.236 459.971 469.969 22 22 69997 280573.984769231 297007.838086957 306145.855744681 416947.056555555 472958.819821429 371526.332271428 150515.620515151 180528.917739131 208300.753428572 179069.235333333 160041.164347826 222034.535428571 207837.08 81180.819047619 120431.913370371 98824.7911304347 186985.16 162245.371428571 112562.737222222 186020.026071428 15655.1974137931 4673.07000000002 9256.42075694691 8450.92626953125 9665.44028581892 9636.9413579305 [218][M]+ 127 18 422 TRUE FALSE 1 score{0.9674}adduct{(M+CH3CN+H)+}name{L-Citrulline}labid{S0063} 0 1 1 L-Citrulline HMDB00904 Organic acids and derivatives C00327 372-75-8 9750 1 4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester CPD-9774 1 gamma-Glutamyl-beta-aminopropiononitrile C06114
M217T480 4.5366154520588 0.000591691794742451 0.00216450216450216 0.00222738605456853 0.00565386624040257 1 1 1 1.11390170486991 Sc:Vv 0.447668337384502 0.256445945462418 up 2782 M217T480 217.045247205447 217.043034560167 217.047373971897 480.3805 464.565 504.079 30 23 3198 6414.85933333334 5630.64380392157 3261.01322580646 11127.148125 6565.59954545454 8387.1346153846 15637.690983871 25105.8349777778 11266.5961904762 20899.185 16657.7431034483 34557.2526376811 15075.6947058824 8499.86222222219 6869.33439999998 4129.67271881103 5594.83374023438 7533.90125714285 5901.0388424522 8715.08942307692 16432.6649999999 11915.6761538462 13987.7904 25121.2669354839 16056.3965714285 35822.0837901235 [M+Na]+ 194.05 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M217T510 10.2153356270696 2.13256198620805e-06 0.00216450216450216 4.55036865187806e-05 0.00565386624040257 1 1 1 1.54852813559413 Sc:Vv 0.243682489262446 0.121417522516941 up 2779 M217T510 216.991496645936 216.989439186648 216.992943848042 509.876 503.785 514.467 24 24 3759 2426.26767128392 4666.57545454544 2320.03399999999 3074.0171818182 1454.67812500002 2594.71428571429 17840.9106086957 19522.756 16839.008 16632.8357647058 18021.345 16351.9663461538 16598.2386315789 6372.15668421057 2988.02940000001 3946.41740000002 5397.62272727272 3021.57440000001 1819.30784696691 4377.62036363631 28870.31375 31029.2495999999 12854.9909090909 37257.5347368421 12481.5814782609 13707.2049230769 [M+Na]+ 194.003 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M218T302_1 0.039270104421769 7.32119699875219e-05 0.00216450216450216 0.000472162990204769 0.00565386624040257 1 1 1 1.91209681318836 Sc:Vv 0.579405472779192 0.233375754492145 down 2808 M218T302_1 217.563078340448 217.562321746555 217.56485298131 302.206 299.551 304.035 25 25 97038 104358.962076923 190912.067357143 155525.855 349725.027692307 164581.023333333 216949.2836 29819.6836363636 21446.0928 70671.9179999997 87918.0378749997 97214.0000000005 80654.5455833334 113993.359333333 170756.647769231 107016.395833334 92835.8918181818 76241.4275 129605.289230769 124122.658076924 81496.1666666666 3190.37520000001 3628.15199999997 5677.4155553182 29463.7329999999 22522.8272727271 21227.54725 [219][M]2+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M218T302_2 0.0683153768795754 5.19604695226679e-05 0.00216450216450216 0.000375245233524574 0.00565386624040257 1 1 1 1.70890732374505 Sc:Vv 0.585026892725414 0.237059944160577 down 2819 M218T302_2 218.064215372714 218.054662518723 218.065127231129 302.206 298.941 318.103 25 24 41325 44042.976 79092.8600000002 62390.4980000001 135923.932157895 61151.4266666666 84481.6513125004 11122.6121333333 7501.75830769234 26032.3353333333 34465.6357333334 38266.5914999999 34807.6353333333 43365.6638750001 66298.5361111111 42618.1538461539 37619.7205999999 33966.4831578947 49745.3812631578 46725.8216250001 37068.9631578948 8808.42177734375 8997.83714192708 1549.78799999999 14559.7 10446.4466666666 7983.21333333331 [219][M+1]2+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M218T326 0.106472029995561 6.48963082541962e-05 0.00216450216450216 0.000435245804988354 0.00565386624040257 1 1 1 1.56225562445288 Sc:Vv 0.223594376904311 0.179086331907176 down 2809 M218T326 217.87723104085 217.87565126407 217.878274331987 326.018 324.151 330.695 21 21 2272 5335.10000000001 6211.61692307691 7351.84333333334 4726.50750000002 4007.57500000001 3594.494625 4377.81749999998 4135.62693333334 2742.4825 3590.50769230769 4730.42999999999 2329.815 3191.78841176471 3864.54857142856 5004.63666666666 4158.26538461537 5166.59142857146 3228.05166666668 3057.61500000001 3073.17176470589 1066.6163283128 566.062035696847 665.075298602764 287.324981689453 1619.84716796875 632.439999999998 [M+H]+ 216.867 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M218T361 0.187647622540441 0.00311235451107649 0.00865800865800866 0.00806345350082113 0.0176845392272772 0.944444444444444 0.75 1 1.09718376321709 Sc:Vv 0.142303812386827 0.0982436590683855 down 2815 M218T361 218.034037532812 218.03196985419 218.03516863397 360.963 355.531 363.874 13 13 2643 1081.43299999998 5125.34133911133 3588.99178641183 5452.96909090909 8520.29937931036 6162.57806666667 5649.64762499999 4810.75175000001 3906.96616666665 5213.08750813802 4594.46359634399 4262.93142700195 3687.17264285713 3797.10264892578 8747.28378947367 9435.70500000003 7564.74107142857 8171.35 5224.59529411766 10554.9741666666 1875.24337972005 1748.78650440889 779.704345703125 206.209735107422 963.103408813477 936.606862386068 [216][M+1]+ 51 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 coniferyl alcohol radical CPD-18761 1 N-Acetylisoniazid C07585
M218T425 0.138024965295776 8.12344621440009e-06 0.00216450216450216 0.000108902345658725 0.00565386624040257 1 1 1 1.17608459044707 Sc:Vv 0.482941947294056 0.17389454706868 down 2812 M218T425 217.997760431765 217.996796317938 217.99863345304 424.85 423.535 428.074 13 13 6835 9710.47333333333 6410.11421203613 20309.9136363636 13877.6842105263 10211.0575 7144.70836606233 8125.09865217392 10476.3044685695 12653.1189473685 17946.2956086957 31027.1900784314 16544.9408 21493.9161904762 31032.6307317073 39164.8164081632 73330.0611891892 4951.06351951317 15467.69772 23078.3096377055 6223.07363228176 2234.08514840262 1671.10095857319 2770.3709564209 3416.5240419828 1476.55396234422 1280.31820068359 [M+K]+ 179.041 20 1 111 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M219T302 0.049237836940179 0.000108407237202551 0.00216450216450216 0.000626003874160308 0.00565386624040257 1 1 1 1.84448448841643 Sc:Vv 0.610691597512821 0.238235725874312 down 2840 M219T302 218.56298600286 218.562107062982 218.565668284364 302.122 299.551 304.035 23 23 19821 20095.8545454545 40887.9620000002 34013.6804999998 68851.605333333 36462.1013999999 44843.3352000004 4602.64419999999 3731.91617098722 12956.8144444444 19596.3844999999 21153.1390909092 17601.4630434783 24573.0755333333 35125.8543333335 21316.7854545454 23852.2579999999 15378.0955555556 25727.1175 23204.6800000002 18805.6752 989.887200000004 865.092681884766 1012.21887484464 8097.20499999996 5222.98414285714 4024.16799999999 [219][M+2]2+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M219T323 0.192954774542658 5.27265269879098e-06 0.00216450216450216 8.34119494327333e-05 0.00565386624040257 1 1 1 1.38008971852577 Sc:Vv 0.0764291900603534 0.0647139412483746 down 2852 M219T323 219.025768715301 219.025121643019 219.026394643262 323.258 307.574 327.225 33 26 278073 1520197.739 834726.977777779 1475405.85095238 1010136.20752381 1050313.1873 834734.106799999 708166.985647058 609505.809875002 567720.615799998 674002.581249999 625481.501105263 562852.605 586804.362352941 561787.855263158 539141.281000001 601742.052449999 380826.549999999 550575.612631579 514049.98 883270.019999998 521304.546625 213442.87368421 168468.150857143 213732.933190476 207157.092307692 298183.049142857 [222][M]+ [M+K]+ 180.064 93 18 82 TRUE FALSE 0 0 1 0 - - - - - - 37 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone;iso-arabidopyl alcohol;2-hydroxy-3-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate;2-hydroxy-4-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate;(2E,4Z,6E)-5-formyl-2-hydroxy-8-oxoocta-2,4,6-trienoate;3,4-dihydroxyphenylpyruvate;3,4,6-trihydroxy-cis-cinnamate;arabidopyl alcohol;(2E,4Z,5E)-2-hydroxy-7-oxo-(2-oxoethylidene)hepta-2,5-dienoate;L-gulose;scyllo-inositol;myo-inositol;β-D-mannopyranose;α-D-galactose;β-D-galactose;epi-inositol;β-D-fructofuranose;α-D-mannopyranose;keto-L-sorbose;1D-chiro-inositol;aldehydo-D-glucose;α-D-galactofuranose;hamamelose;α-D-altrose;β-L-galactose;aldehydo-D-tagatose;keto-D-sorbose;L-rhamnonate;keto-D-psicose;L-glucose;β-D-glucopyranose;aldehydo-D-mannose;β-D-galactofuranose;α-D-glucopyranose;aldehydo-D-galactose;β-D-altrose;keto-D-fructose CPD-8095;CPD-18134;CPD-18132;CPD-18127;CPD-18131;34-DIHYDROXYPHENYLPYRUVATE;CPD-8096;CPD-18129;CPD-18126;CPD4FS-6;CPD-8050;MYO-INOSITOL;CPD-12601;ALPHA-D-GALACTOSE;GALACTOSE;CPD-8059;BETA-D-FRUCTOSE;CPD-13559;CPD-15616;CPD-8052;CPD-15374;CPD0-2486;CPDQT-8;CPD-15762;L-GALACTOSE;TAGATOSE;CPD-9570;L-RHAMNONATE;PSICOSE;CPD-3607;GLC;CPD-15373;CPD0-2485;ALPHA-GLUCOSE;CPD-15590;CPD-15761;CPD-15382 45 3-(3,4-Dihydroxyphenyl)pyruvate;D-Glucose;D-Fructose;D-Galactose;myo-Inositol;D-Mannose;beta-D-Glucose;L-Sorbose;alpha-D-Glucose;D-Aldose;D-Hexose;D-Sorbose;D-Tagatose;alpha-D-Mannose;beta-D-Galactose;alpha-D-Galactose;Sorbose;D-Allose;Galactose;D-Fuconate;L-Fructose;L-Fuconate;L-Galactose;D-Hamamelose;L-Rhamnonate;beta-D-Mannose;beta-D-Fructose;2-Deoxy-D-gluconate;D-Fructose;1L-chiro-Inositol;muco-Inositol;scyllo-Inositol;D-Altrose;D-Gulose;D-Idose;D-Talose;D-Psicose;beta-D-Hamamelopyranose;alpha-L-Sorbopyranose;D-Fructose;L-Gulose;1D-chiro-Inositol;L-Altrose;L-Idose;D-Galactofuranose C04045;C00031;C00095;C00124;C00137;C00159;C00221;C00247;C00267;C00737;C00738;C00764;C00795;C00936;C00962;C00984;C01452;C01487;C01582;C01680;C01719;C01720;C01825;C01906;C01934;C02209;C02336;C02782;C05003;C06151;C06152;C06153;C06464;C06465;C06466;C06467;C06468;C08351;C08356;C10906;C15923;C19891;C21032;C21050;C21066
M219T335 0.0975075042363308 6.50105344909768e-05 0.00216450216450216 0.000435515016530151 0.00565386624040257 1 1 1 1.58241436701523 Sc:Vv 0.568184584515539 0.105576000342088 down 2841 M219T335 218.884981142065 218.883633044482 218.886927114895 334.763 327.624 347.694 18 16 1480 3844.26206896552 6913.96636962891 4350.98682758621 2707.00535294118 6101.44267926897 3490.08333333333 8060.32330434782 6598.75144958496 6762.08928426107 2113.11030000001 1205.10733333333 1753.06450000001 7199.26391601562 4422.71120689656 9247.03874900124 6445.26449307528 1932.97764705882 2056.969 2659.73399999999 1836.39071428572 2522.140625 2050.56588235294 3088.44000000001 8911.72528948103 6777.16800181071 3858.80199999999 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M219T366 0.227812404263197 0.00326389604944184 0.00216450216450216 0.00835527527634707 0.00565386624040257 1 1 1 1.17360769221939 Sc:Vv 0.159986467563981 0.126163132175669 down 2873 M219T366 219.133560649657 219.132553659647 219.134062906254 365.899 363.531 367.514 19 19 21010 24073.4581578947 19125.4262352942 27512.3200000001 23008.3506399999 23628.7044130435 30921.2172258064 19258.3275000001 20489.0810526315 21614.0462352941 17727.6745384615 18133.314375 14577.7800000001 19273.5597068966 12467.364 17103.552631579 73493.7259553608 25205.16285 31324.083 15455.1142857143 36426.3877058823 5034.46828651428 5122.48452758789 9068.58467371323 1124.71530330882 7551.09448242188 8196.78055707146 [214][M+3]+ 3 4 426 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 11 D-Lysopine;Ethyl(E,Z)-decadienoate;(1S,2R,4S)-(-)-Bornyl;Geranyl;Linalyl;Bornyl;alpha-Terpinyl;beta-Terpinyl;gamma-Terpinyl;Allyl;L-Dihydroanticapsin C04020;C08486;C09837;C09861;C09863;C11338;C12300;C12301;C12302;C12306;C20940
M219T38 5.43615022904658 0.000101000846860263 0.00216450216450216 0.000595818844222834 0.00565386624040257 1 1 1 1.30105631495388 Sc:Vv 0.270324852486251 0.277446380047877 up 2876 M219T38 219.173769872635 219.173183590273 219.174498754018 38.199 29.574 42.666 18 17 23794 66203.9290749399 69134.6794047826 20659.2157894737 64929.9723878933 65290.6887228195 61649.3582077026 164924.993504587 162878.59185 192973.352867769 142208.510567901 144839.9703625 135854.302254545 173606.279464286 57831.45375 70518.2964746258 22672.6544210526 61204.0874999491 24954.4205263158 63412.3241513481 65638.9254966259 372198.1753125 379596.173823529 163287.494791667 321947.182696629 230134.025846154 246822.619197531 [M+H]+ 218.162 8 1 227 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M219T388 0.176050454084164 9.26725069401396e-06 0.00216450216450216 0.000118882220121938 0.00565386624040257 1 1 1 1.10705798217534 Sc:Vv 0.0585891146081119 0.017101508891227 down 2853 M219T388 219.046807971449 219.045924451445 219.047578281997 388.036 384.613 390.037 26 26 64284 66824.4849999997 66812.288 91317.6000000002 35285.4898846154 70541.6011500001 35300.3750476189 75851.1275294118 76408.9141111112 78031.0562105265 74390.0336470588 75676.9503125001 74959.845 69695.1494736842 62478.4923529411 177292.4634 261539.032631579 127284.538 141091.055368421 35997.4351578946 224416.1733 10445.31625 8232.61499999997 11943.525 16357.986 13888.5109999999 12551.4926470588 [223][M]+ [M+Na]+ 196.058 128 14 56 TRUE FALSE 0 0 1 0 - - - - - - 6 D-mannonate;2-carboxy-D-arabinitol;D-gluconate;L-idonate;L-gulonate;aldehydo-L-galactonate D-MANNONATE;2-CARBOXY-D-ARABINITOL;GLUCONATE;L-IDONATE;L-GULONATE;CPD0-1083 9 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene;D-Gluconic;D-Mannonate;L-Idonate;L-Gulonate;D-Altronate;D-Galactonate;2-Carboxy-D-arabinitol;L-Galactonate C06721;C00257;C00514;C00770;C00800;C00817;C00880;C03215;C15930
M219T417 0.124934279833755 0.000321173935543018 0.00216450216450216 0.00139131980846693 0.00565386624040257 1 1 1 1.25586312757041 Sc:Vv 0.174574597557207 2.14466896996773e-09 down 2862 M219T417 219.09685703616 219.096316080694 219.097862898227 416.522 413.755 437.838 40 26 185126 219603.631176471 193669.254 76243.563 555072.696 301310.668833333 139900.116631579 168309.991111111 232483.004 264419.953888888 275938.441333334 271891.143333333 267600.418888889 253886.402947368 303159.853043479 330302.551833334 381014.354470588 368347.044166668 443507.379 260275.745210527 331961.306750001 35065.7016666666 32829.8582857143 19092.8762499999 60553.474074074 51225.4222500001 54023.0112941177 14 15 402 TRUE FALSE 1 score{0.9994}adduct{(M+H)+}name{5-L-Glutamyl-L-alanine}labid{S0346} 1 score{0.9994}adduct{(M+H)+}name{5-L-Glutamyl-L-alanine}labid{S0346} 1 1 5-L-Glutamyl-L-alanine HMDB06248 Organic acids and derivatives C03740 5875-41-2 440103 0 - - 3 gamma-L-Glutamyl-D-alanine;L-Alanyl-D-glutamate;L-Alanyl-L-glutamate C03738;C20957;C20958
M219T44 6.79611252527102 0.00455930027394631 0.00865800865800866 0.0109238144688907 0.0176845392272772 0.944444444444444 0.75 1 1.01889940943298 Sc:Vv 0.557983379279901 0.129525680723288 up 2863 M219T44 219.101013366977 219.100189499663 219.101816761343 43.522 31.654 66.107 42 26 166465 136281.990875 55836.0016576577 23997.435 26966.6682941176 16071.175 61810.2585 249268.897259843 218535.87962963 90899.430631579 105135.979727273 99734.5466666666 200725.450441176 116762.88 15590.056 69255.4133333333 12022.3955102041 1478015.66241379 39490.0129166667 2791.45090909091 304391.021052632 71244.04 76632.8904827586 152737.187854167 386788.91775 86851.5097142857 62772.2196428571 [217][M+2]+ 77 14 738 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Dihydroeuparin;Toxol;Eupatoriochromene;Candicine C08744;C08979;C09006;C10575
M219T478 3.7449111941869 0.00745535112217482 0.00432900432900433 0.0163439424097351 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.23065383453431 Sc:Vv 0.407781414310857 2.51415483616655e-08 up 2850 M219T478 219.024674821316 219.016495293684 219.027194002106 478.095 464.178 491.241 20 18 2884 17007.4949194336 3091.748 1549.44460000002 2726.07435294118 4818.19139130434 21009.5594091797 6299.38764285715 17107.5763414634 15759.5466 12463.5015833333 13602.6935483871 16848.7082424243 3706.88649999999 10558.0800285714 8700.8215230306 7815.43330601283 9344.58175786336 4034.09999999999 5647.46898735894 10349.966760706 10357.3921621622 12089.1428181818 8361.02186956521 9643.82388571428 7823.55999999998 12195.6206448463 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 9 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone;iso-arabidopyl alcohol;2-hydroxy-3-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate;2-hydroxy-4-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate;(2E,4Z,6E)-5-formyl-2-hydroxy-8-oxoocta-2,4,6-trienoate;3,4-dihydroxyphenylpyruvate;3,4,6-trihydroxy-cis-cinnamate;arabidopyl alcohol;(2E,4Z,5E)-2-hydroxy-7-oxo-(2-oxoethylidene)hepta-2,5-dienoate CPD-8095;CPD-18134;CPD-18132;CPD-18127;CPD-18131;34-DIHYDROXYPHENYLPYRUVATE;CPD-8096;CPD-18129;CPD-18126 1 3-(3,4-Dihydroxyphenyl)pyruvate C04045
M220T112 0.0647642490472621 0.000109560083442639 0.00216450216450216 0.000629743667711961 0.00565386624040257 1 1 1 1.769617944452 Sc:Vv 0.956935605401458 5.27892880520004e-08 down 2889 M220T112 220.072778347934 220.071870570679 220.082104241844 111.683 100.019 120.534 24 23 5550 48510.8933333333 18009.2030877193 17270.2465714286 39210.1914634146 58964.5249090909 58406.6187826087 13185.76775 8860.33937837838 6445.18333333333 7557.73447368421 10385.9128043478 19815.3398055556 35874.9635 61024.295030303 19216.32103125 4455.73034482758 13996.6904761905 30848.3340163935 17048.557625 9090.33395454545 1545.712 3505.746 13953.6066712273 9582.56538461539 12319.1205548542 14840.1314154731 130 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chlorphenesin C07928
M220T181 0.19367027443839 0.000720070279367012 0.00216450216450216 0.00257853792486304 0.00565386624040257 1 1 1 1.32928489232649 Sc:Vv 0.291356135734849 4.54842429137123e-08 down 2894 M220T181 220.104286206122 220.103602330648 220.114269685785 181.156 164.925 198.991 24 20 6207 17543.6552941177 17522.5093846154 18142.055 15847.956295166 16516.785483871 19388.1398823529 18563.3579259259 21593.2363636364 17361.0800841195 21896.7796607384 14103.472 6883.41832 20360.295 14207.9491428571 17048.3772727273 4263.08222222223 10172.266 9819.522 4842.09283447266 26664.0761463415 8156.72923076924 18454.1704285714 5486.40600000002 32406.0872727273 9257.06602478027 12835.58712 [M+CH3COO+2H]+ 159.081 107 1 278 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M220T279_2 6.60898102142038 0.00959605265422529 0.0411255411255411 0.0201034909222606 0.0676525796856005 0.861111111111111 0.526388888888889 1 1.1865970897773 Sc:Vv 0.464241931657971 0.146085761731454 up 2898 M220T279_2 220.117432977514 220.116315928108 220.118052708855 279.058 273.955 279.987 19 19 20505 3074.35008675711 16192.4486 10355.1037641253 15676.5774 7397.00575038365 9754.46498761858 8469.30849999999 28187.658 34653.6419999999 36642.7446666666 51076.5240000001 24967.2082499999 23611.4222222222 17292.1470526316 20935.6891875001 26351.6999166665 30018.7988571428 5761.6335 8272.08200000001 9857.8920375279 38726.9653750001 37608.8514285715 73249.5456000001 4308.18136436061 55430.2284375 56330.6030000002 [M+H]+ 219.112 45 7 251 TRUE FALSE 1 score{0.9875}adduct{(M+H)+}name{Pantothenate}labid{L0174} 1 score{0.9651}adduct{(M+H)+}name{Pantothenate}labid{L0174} 1 1 Pantothenate HMDB00210 Organic acids and derivatives C00864 79-83-4 988 5 (R)-pantothenate;trans-zeatin;cis-zeatin;5-methyl-DL-tryptophan;N-methyl-L-tryptophan PANTOTHENATE;CPD-4210;CPD-4441;5-METHYL-DL-TRYPTOPHAN;N-METHYLTRYPTOPHAN 3 Pantothenate;Zeatin;cis-Zeatin C00864;C00371;C15545
M220T303 0.175600204348595 9.04920169257195e-05 0.00216450216450216 0.000550395573200043 0.00565386624040257 1 1 1 1.41726802355613 Sc:Vv 0.571169020080023 0.203929054583803 down 2886 M220T303 220.044895366279 220.044211219708 220.04553841358 302.9145 299.551 306.085 26 26 30540 181637.495272727 128840.172631579 137997.358434783 165635.821931035 141148.7951 133685.7312 53582.0265 31048.9671666666 68591.9520909088 80499.5743157895 79046.012347826 105543.435 143845.739625 192999.865692308 130635.778235294 115540.034142857 66505.60485 120784.004333333 142484.739421053 96180.5014545455 49593.4876666667 44136.5989473684 28172.5624285715 105361.547272727 68534.7493500001 101447.288 [M+Na]+ 197.058 17 5 371 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Guanidinoethyl C04071
M220T323 0.153832815125296 0.00087798853200314 0.00216450216450216 0.00300247561685891 0.00565386624040257 1 1 1 1.50326433150108 Sc:Vv 0.0635490539405073 0.0534861191265569 down 2885 M220T323 220.028942879181 220.026877264 220.030113847531 323.053 307.182 327.225 33 25 20378 118301.486333334 69287.3308125 112778.22 79376.5039473685 85437.5935263158 66066.6716666668 56959.6487058821 48996.8665000002 48116.6999999999 53323.0528683133 46801.95 46041.9952941175 50974.7341176471 50075.8505 46097.8453333334 80494.5970555555 29393.0664705882 44520.6705882354 41204.7495999999 65004.8058823529 58585.9516129032 16816.7647058824 6783.08770588232 5811.0988 16658.2493953489 10092.0189473684 [222][M+1]+ 93 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 L-methionine-D,L-sulphoximine CPD-9035 1 4-Sulfobenzoate C02236
M220T365 6.19718256588149 0.00934949241973511 0.025974025974026 0.019664039781543 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.08633291458031 Sc:Vv 0.0854832394230354 0.0512292116970385 up 2893 M220T365 220.104774357045 220.103893653984 220.114481192163 364.9955 358.822 372.174 22 22 24128 2667.885 6492.78641473679 20408.4838095238 7749.88827805292 8500.60386962891 996.267999999998 84629.3453478261 85448.6602399999 80790.6387272727 88505.6936363636 78769.5054545452 80245.2678260869 97697.7049565216 93300.7017391306 14901.1183636363 15707.6325 4402.431 6769.33733333334 9505.81763388894 2271.60700000001 134605.04115 37260.3578947369 54714.7179999999 8300.36952380953 89521.6289999998 100936.917142857 [226][M]+ [M+K]+ 181.148 3 14 122 TRUE FALSE 0 0 1 0 - - - - - - 2 L-alanyl-D-glutamate;L-alanyl-L-glutamate CPD0-2190;CPD0-1445 3 N(omega)-Nitro-L-arginine;Nitrilacarb;Piperazine C03417;C18954;C12839
M220T374 4.80913414653985 0.00854597234136094 0.00216450216450216 0.0182449603808572 0.00565386624040257 1 1 1 1.2838957113988 Sc:Vv 0.0942400250444089 0.0907500163574147 up 2890 M220T374 220.080623517361 220.070948894957 220.081333732297 374.073 364.686 380.084 18 17 20256 7040.61611617239 856.720799999998 11675.2652526855 15024.2378917876 11542.9568969727 24531.718579379 31480.3208571428 27420.8023809525 31891.8751904762 35669.799 29024.6733333333 29931.65 29642.5531578947 33364.884 16332.7984619141 8708.93650000001 26845.8841323853 14710.7752685547 6048.16368750001 16775.5426040649 46913.4273684212 44723.6563809523 98597.3333333334 72343.0190476191 108681.3 78650.2789523809 [M+Na]+ 197.088 3 7 160 TRUE FALSE 2 score{0.815}adduct{(M+CH3CN+H)+}name{L-Gulonic gamma-lactone}labid{S0279};score{0.8005}adduct{(M+CH3CN+H)+}name{D-Glucono-1,5-lactone}labid{S0023} 0 1 2 L-Gulonic gamma-lactone;D-Glucono-1,5-lactone HMDB03466;HMDB00150 Organoheterocyclic compounds;Organooxygen compounds C01040;C00198 1128-23-0;90-80-2 439373;7027 0 - - 0 - -
M220T415 0.072304819240757 1.26494597041815e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 1.54151878427944 Sc:Vv 0.500102488010021 0.219451315023358 down 2882 M220T415 219.995718016053 219.993927515679 219.997186796528 414.728 411.025 425.675 23 19 4784 7522.15738095238 2549.03538461538 9128.88975000002 9806.40000000001 9744.3969090909 6906.58476190479 4949.12899999999 8276.47058823532 6840.79630769235 5561.49692307691 7603.28883579799 6020.73142857143 14675.384 16034.8571714286 7875.2753888889 38820.6365714285 5245.46533333334 5771.58000000001 17433.2926666667 3446.51883544922 920.107966496394 1442.03571428571 907.244777134487 1069.13588400448 1281.834 2105.94351196289 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M221T161 0.168758626315087 0.000237608037842927 0.00216450216450216 0.00111520397251652 0.00565386624040257 1 1 1 1.41442757000956 Sc:Vv 0.78103599312914 0.0799912170643308 down 2923 M221T161 221.032546846981 221.031643651113 221.033361776396 161.146 150.698 181.95 29 26 29818 205754.151944445 73909.2084705883 72976.1421612903 46184.9523809524 215195.529214286 122914.008181818 293736.0946 195537.081837838 72982.6725000001 55367.1133870968 42922.1601818182 137887.826625 116623.154666667 11812.662 68741.0370370371 84245.7520000001 88531.1463636363 91640.1230535715 81454.38925 74931.1631555555 83736.7056 10735.5612941177 9493.47166666668 16345.7961290322 6856.55285714285 9319.84152631579 [227][M]+ [M+K]+ 182.068 [M+H]+ 220.022 33 10 103 TRUE FALSE 0 0 1 0 - - - - - - 2 imidazole acetol-phosphate;tauropine IMIDAZOLE-ACETOL-P;CPD-305 4 3-(Imidazol-4-yl)-2-oxopropyl;Azatyrosine;(R)-2-Aza-beta-tyrosine;Diisopropyl C01267;C21325;C21326;C03113
M221T262_2 0.263017576801633 0.000251138787952873 0.00216450216450216 0.00115880640893325 0.00565386624040257 1 1 1 1.10410884350794 Sc:Vv 0.36229277794497 0.0856325238083265 down 2927 M221T262_2 221.060592351517 221.058719018623 221.063788528041 261.8035 249.863 264.139 18 17 6493 19960.8615 16636.26 17352.5757446289 16153.0554375 27443.938 21232.6155 32601.1938636364 29214.486 15429.9487391304 15075.4351578948 13645.6432571411 19972.4777512323 20226.0070588235 11493.5292913263 39400.8123397827 33043.1203494602 27955.3518403706 24433.2366666667 67685.7417872341 15273.521875 5729.604 7260.99714285715 9113.06046511628 3490.5418181818 9127.12889376554 7217.99866666666 [M+K]+ 182.095 42 3 298 TRUE TRUE 0 0 1 0 - - - - - - 3 dihydroconiferyl alcohol;iridotrial;triketide pyrone CPD-94;CPD-16440;CPD-11507 9 5-Oxo-1,2-campholide;Iridotrial;2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate;Dihydroconiferyl;3,4,5-Trimethoxytoluene;2,4,5-Trimethoxytoluene;(+/-)-Asarinol;Bis(2,3-epoxycyclopentyl)ether;[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetate C02952;C06070;C07159;C10448;C17822;C17823;C17825;C19351;C20271
M221T263 0.0237762450480802 1.42925802348554e-05 0.00216450216450216 0.000157486284743388 0.00565386624040257 1 1 1 2.08408679058228 Sc:Vv 0.964978373861615 0.207503596919592 down 2914 M221T263 220.556931386845 220.556186955267 220.557633970381 263.267 261.045 263.985 15 15 29732 56146.493632441 26234.79888 13234.5211570046 36644.8356923077 78756.6115714284 107352.370363636 135458.023666667 100530.858142857 19935.6813964844 13519.7788928571 10019.207475142 46967.4 59177.1148636362 3281.45604705811 72921.4499999997 47395.5871363637 34957.5925416667 86653.0814285715 141471.942 21184.3877313787 11335.1799615385 745.045802189754 1663.30868861986 1692.66895363548 235.7848583719 635.617436523438 [M+3Na-2H]+ 153.598 19 1 963 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M221T279_1 0.0346946182158629 0.000256194762185437 0.00216450216450216 0.00117613503280523 0.00565386624040257 1 1 1 2.05283689292942 Sc:Vv 0.625809081682432 0.0473335723518505 down 2913 M221T279_1 220.557101735568 220.556304971178 220.557635157184 279.483 277.473 280.702 21 21 39194 145981.184642857 114653.656 128018.645333334 118320.7418 193447.35 161961.621 148776.602666667 105648.595 57306.9257727273 49667.7661578949 33300.9935238095 56595.4368000001 65142.9963076923 12461.1795789474 122318.534 69400.0091428571 96389.5966666666 146467.914583333 134788.347083333 146880.185 20946.3032608695 2473.32494178185 1089.56468963623 3644.62141825358 0 1731.70683119032 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M221T280 0.231648315366472 0.00439797034183641 0.00216450216450216 0.0106349110055472 0.00565386624040257 1 1 1 1.14731580418809 Sc:Vv 0.596387731226579 0.136794162065045 down 2928 M221T280 221.0558342329 221.054020325525 221.06636744168 279.788 277.793 280.702 15 15 71760 54855.9487727274 26427.1667200001 48304.6178181819 23919.1392631578 46262.3039999999 30719.207037037 109104.708357143 96177.8731071427 37416.8089086914 38600.3711013794 30833.5776240031 46486.4559999999 52691.3738047282 13817.6180419922 202009.607027027 219044.824210526 51602.3892592593 41838.1180780584 81688.5835999997 64062.8131818182 11122.0904032389 7367.77334829477 19186.1327078683 1714.13925 10271.2229456019 10472.0411048302 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 dihydroconiferyl alcohol;iridotrial;triketide pyrone CPD-94;CPD-16440;CPD-11507 16 3,4-Dihydroxyfluorene;1,2-Dihydroxyfluorene;Dehydrosafynol;4-Hydroxybenzophenone;Capillarin;Atractylodinol;Dacarbazine;5-Oxo-1,2-campholide;Iridotrial;2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate;Dihydroconiferyl;3,4,5-Trimethoxytoluene;2,4,5-Trimethoxytoluene;(+/-)-Asarinol;Bis(2,3-epoxycyclopentyl)ether;[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetate C07717;C07724;C08447;C14230;C16926;C17856;C06936;C02952;C06070;C07159;C10448;C17822;C17823;C17825;C19351;C20271
M221T324 0.154719963784108 7.29485262664178e-05 0.00216450216450216 0.000471637264681812 0.00565386624040257 1 1 1 1.48054968489399 Sc:Vv 0.0773862837830788 0.050447718986387 down 2921 M221T324 221.024407056665 221.023475669416 221.025683725686 323.5875 316.572 327.225 24 24 24508 128918.178 69994.7549999999 120088.028095238 89163.2185714285 86649.8850000003 66745.1597999999 60852.9902777777 52367.2678235296 51764.2150999998 57651.4873999999 50743.5938947369 46458.4004210526 49390.460526316 50255.075 45609.7472352941 50701.8217894736 29043.3978947369 43804.7326315789 40725.1093333333 69873.3539999999 45484.8757894737 16719.8647777778 7730.5930074056 13380.3350901884 16152.2368421052 17617.0247619048 [222][M+2]+ 93 3 79 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Diisopropyl C19230
M221T326 0.180167293166225 0.000545469312959207 0.00216450216450216 0.00208623380366344 0.00565386624040257 1 1 1 1.40173333137299 Sc:Vv 0.116897604924556 0.0454769991869637 down 2917 M221T326 220.960682813989 220.958653817907 220.961444206465 326.462 319.852 336.005 26 25 14046 49931.1084210526 37177.11 52195.0758888888 37528.22025 34618.5874999999 29472.9713999999 28211.7881999999 25516.5396 22441.7324999999 21752.3742857142 22316.457 20499.9807692308 25866.5206666668 27602.5514285716 26024.2982307692 25415.9228571428 17034.6921428572 27084.69 23064.3915333333 34579.1105555555 22588.682 14642.7507692308 2993.41381835938 11076.7048 11157.676 9200.10000000002 [M+H-H20]+ 237.964 47 7 44 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M221T34 10.3114619585648 4.65577938082703e-06 0.00216450216450216 7.72045108326987e-05 0.00565386624040257 1 1 1 1.57267272390235 Sc:Vv 0.314761956155686 5.55315342765381e-08 up 2945 M221T34 221.18909691148 221.188213194249 221.190209613257 34.061 30.169 45.516 23 20 19039 4737.43823529412 10555.7529449463 7702.71866666667 8250.5708512016 8846.92858581543 9502.9059566151 24062.8745238095 27414.6664545454 44747.9081904762 25514.7884615385 23499.333 43264.6206666667 24136.9720526316 41997.9728571429 7665.3997826087 5708.53636363636 6597.06666666667 12651.9612602566 6649.71384210526 11252.7602328425 87599.6351521739 84630.2003333333 52012.2761714286 86251.9131 142428.965 133849.940277778 [M+H]+ 220.183 34 3 181 TRUE FALSE 0 0 1 0 - - - - - - 10 [4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol;artemisinic alcohol;1-deoxy-capsidiol;10-hydroxy-α-humulene;solavetivol;8-hydroxy-(+)-δ-cadinene;(11R)-dihydroartemisinic aldehyde;3-deoxy-capsidiol;(2E,6E)-farnesal;germacra-1(10),4,11(13)-trien-12-ol CPD-13626;CPD-7556;CPD-4662;CPD-11422;CPD-12884;CPD-9523;CPD-7558;CPD-4663;2-TRANS6-TRANS-FARNESAL;CPD-9411 18 2-trans,6-trans-Farnesal;alpha-Santalol;beta-Santalol;4-n-Nonylphenol;Butylhydroxytoluene;Caryophyllene;Cyperol;Isocyperol;Alismol;Nootkatol;(5S)-Albaflavenol;(5R)-Albaflavenol;Germacra-1(10),4,11(13)-trien-12-ol;Solavetivol;Pentalen-13-ol;10-Hydroxy-alpha-humulene;Artemisinic;(11R)-Dihydroartemisinic C03461;C09719;C09720;C14550;C14693;C16908;C16945;C16974;C17462;C17915;C17953;C17955;C19676;C19711;C19938;C20229;C20307;C20325
M221T40 4.81183055255118 0.0059003903455719 0.00865800865800866 0.0134596215158884 0.0176845392272772 0.944444444444444 0.75 1 1.21286310922551 Sc:Vv 0.452151593239118 1.51221359346839e-08 up 2931 M221T40 221.079888906136 221.075514580541 221.084309834815 39.7555 27.879 54.794 24 22 3502 7425.47829167983 2323.46933333333 4123.54533333333 8290.38946448432 796.271400000001 812.668000000001 5291.035 6259.01466666667 8984.93681818182 12218.3342401841 8326.3671 7411.97070588235 9125.35 1061.568 4068.29166666667 4693.8276 5834.19428571428 1917.38514285714 3586.2842 10570.2629203796 20496.636375 15004.2324444444 16413.6267894737 13878.0622222222 10670.4818181818 18702.8985 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 7-deoxyloganetate CPD-9980 9 2,6-Dioxo-6-phenylhexanoate;Polygonolide;cis-2,3-Dihydroxy-2,3-dihydro-p-cumate;1,2-Dihydroxymint;1-(3,4-Dimethoxyphenyl)ethane-1,2-diol;Paeonilactone;7-Deoxyloganetate;2-Amino-3-methylimidazo[4,5-f]quinoline;Glu-P-1 C03750;C09963;C06579;C09853;C16644;C17454;C20789;C19180;C19244
M222T147 4.15473063980989 0.010340925971927 0.0151515151515152 0.0213782779412601 0.0286669397548059 0.916666666666667 0.694444444444444 1 1.09133810680262 Sc:Vv 0.54131545267404 8.37046703100274e-08 up 2952 M222T147 222.019108136198 222.018566290193 222.01973835205 147.062 131.87 158.551 38 26 49882 140238.338815789 37212.7424615385 74732.38125 121798.047511111 437695.614078431 84796.0769230769 9981.25818181817 252152.852170213 336972.75125 335509.534244445 341261.077590909 305343.995135135 126935.061217391 479970.03975 119252.018 223262.008965517 99263.449862069 60787.9221578946 120061.013333333 101072.66844 68735.7513333333 784806.653019608 491337.953086957 254727.383142857 580520.035465116 605577.28 [230][M]+ [M+K]+ 183.056 21 24 327 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Choline C00919
M222T263_1 0.225769417383053 2.06501150508291e-06 0.00216450216450216 4.49598893801108e-05 0.00565386624040257 1 1 1 1.20143998296079 Sc:Vv 0.173682745416953 0.173089889862377 down 2961 M222T263_1 222.096499625063 222.095488941033 222.097364946518 263.191 260.474 274.312 21 20 6446 20771.4795 29964.2654193548 37111.4956111111 23590.941 34630.0691999999 31774.9552758621 22413.81875 18844.85784 14453.4979090909 16549.3201813874 13396.672 21763.751 17662.9051333333 15434.1227333333 43055.7828363636 18852.0725555555 23467.9691653044 25196.292 40310.3506521739 21492.3369786189 5848.69530000002 8670.85783538818 6984.15747058823 8804.22954545454 11468.8407058716 9881.2093343099 [224][M+2]+ 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 N-acetyl-α-D-glucosamine;N-acetyl-β-D-glucosamine;N-acetyl-α-D-galactosamine;8-(methylthio)octyl-thiohydroximate;2-amino-6-acetyl-3,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-4-one CPD-12541;N-ACETYL-D-GLUCOSAMINE;CPD-3604;CPDQT-414;A-PYRIMIDODIAZEPINE 15 N-Acetyl-D-glucosamine;N-Acetyl-D-mannosamine;N-Acetyl-D-galactosamine;N-Acetylhexosamine;N-Acetyl-D-hexosamine;N-Acetyl-beta-D-glucosamine;N-Acetyl-beta-D-galactosamine;N-Acetyl-alpha-D-glucosamine;N-Acetyl-L-altrosamine;N-Acetyl-D-allosamine;N-Acetyl-D-gulosamine;N-Acetyl-L-idosamine;N-Acetyl-D-talosamine;Pyrimidodiazepine;3-O-Ethyl-L-ascorbic C00140;C00645;C01132;C02711;C03136;C03878;C05021;C20328;C21036;C21039;C21049;C21052;C21061;C02587;C18342
M222T302 0.178253304924789 7.59664913453607e-06 0.00216450216450216 0.000104588052323162 0.00565386624040257 1 1 1 1.39074288373031 Sc:Vv 0.513107237466527 0.244238130440122 down 2955 M222T302 222.042690809926 222.041464603921 222.043770137247 302.2565 300.192 305.427 18 18 8202 33253.0280526317 21638.008 22632.5086363637 27463.2647058824 24794.5107692309 28046.68125 5560.03399999998 12994.2761423211 8093.59600000003 13883.6245791787 12378.5841590034 19044.2213728163 20108.9508333334 29277.7585000001 11115.214125 18060.7335340712 6285.43999999999 18783.0035384615 25770.8841247559 12368.7635294118 10372.1867319743 7509.933274213 7978.6875 17029.8211818182 11385.6328666666 15140.7972222223 17 3 14 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Chloridazon;2-Amino-9H-pyrido[2,3-b]indole C18570;C19186
M222T324 0.121106413306111 7.70418620985116e-06 0.00216450216450216 0.000105288912954777 0.00565386624040257 1 1 1 1.58251254162755 Sc:Vv 0.25859457652884 1.06117628613548e-08 down 2953 M222T324 222.027944949001 222.020183971136 222.029344525691 323.744 315.932 327.225 17 17 2726 10623.7741176471 6322.04554545451 12122.9707857143 9510.36373465402 8893.36087500003 10898.6461463341 7773.16378571428 5704.90042105265 4586.98553846155 5038.03636363634 4657.09515384616 3855.4152 7659.35041935485 7058.13864370493 6769.02666666667 6231.87240000001 5828.07466997419 4431.04 3305.42199999999 7550.61671428571 2912.35000000001 5292.65267240084 2309.07686505999 2690.8494520921 1608.05769230769 5118.49935709635 [222][M+3]+ 93 3 11 TRUE TRUE 0 0 1 0 - - - - - - 1 1-chloro-2,4-dinitrobenzene 1-CHLORO-24-DINITROBENZENE 1 4-Amino-2-hydroxylamino-6-nitrotoluene C16403
M222T35 16.2557329132372 1.20748301728428e-06 0.00216450216450216 3.2045999625759e-05 0.00565386624040257 1 1 1 1.73660709415771 Sc:Vv 0.6531036253294 0.200278932264759 up 2967 M222T35 222.185374050625 222.182317811368 222.192133967951 34.889 29.987 42.692 21 19 5799 1758.28 3371.83176470588 1559.8475 1702.0836 3956.39616 2303.62948148148 4396.503 3124.31717647059 1815.6831 8439.56386526007 9482.59437350223 3946.432 1390.5408 3583.33323076923 2446.08 10679.5044452266 3655.98888888889 1739.05384615385 5148.24072774251 3325.6938 6392.25411764706 8430.51730769231 9180.26645454545 20007.7094956448 11858.8470280965 11224.7078740597 [M+NH4]+ 204.148 34 7 152 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M222T433 43.7098539695945 0.000659658777214585 0.00216450216450216 0.00241140668566161 0.00565386624040257 1 1 1 1.89087397509323 Sc:Vv 0.516041813664475 5.25979917463523e-08 up 2958 M222T433 222.059992545228 222.058570910372 222.060607362513 433.0255 419.822 443.121 18 16 65331 12974.4816 50061.3788888889 21743.3037936303 18164.9153610756 17503.3193359375 17176.806060791 19886.0342068965 169753.046275862 161831.814772727 139339.631454545 157851.078 156518.73072 22446.4897766113 144769.756090909 20113.7733701509 21078.4508847837 115511.607407407 17512.711125 22795.2111954228 16032.4801940918 357211.434162791 361917.95316129 237257.903225806 45689.1737714285 43606.0426666666 301836.952925926 148 14 113 TRUE FALSE 0 0 1 0 - - - - - - 2 clavaminate;L-mimosine CLAVAMINATE;AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE 2 3-(3,4-Dihydroxypyridin-1-yl)-L-alanine;Oxaloglutarate C04446;C05533
M223T29 0.225717752615759 0.000108072128016523 0.00216450216450216 0.000624682403682525 0.00565386624040257 1 1 1 1.23517903258375 Sc:Vv 0.31690454397846 0.265384078425656 down 2983 M223T29 223.06272852826 223.05541599972 223.063645855335 28.902 25.687 55.845 30 24 9959 29444.5303157895 23326.1622631579 38294.6494736842 25800.1010526316 20920.3521052632 29824.0552631579 12013.1473684211 13672.8896451613 4909.10985 12789.39234375 13367.6269390106 17356.473 13490.3426666667 18474.194368421 20796.3363333333 30547.286 20206.6383333333 29580.3342692308 21567.84 21053.446 11198.49464 8138.18833333333 21532.6652631579 10776.6433103448 5872.616 11108.3852 1 2 111 TRUE TRUE 0 0 1 0 - - - - - - 2 3-(3'-methylthio)propylmalate;2-(3'-methylthio)propylmalate CPDQT-36;CPDQT-31 6 2-(3'-Methylthio)propylmalic;3-(3'-Methylthio)propylmalic;Withasomnine;Benzidine;Diquat;2,4'-Diphenyldiamine C17214;C17215;C10625;C16444;C18577;C19411
M223T316 4.0863660002295 0.000603050967778499 0.00432900432900433 0.00225942327220262 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.0990343146229 Sc:Vv 0.393320833957837 9.7843752686106e-09 up 2984 M223T316 223.063976439911 223.060082130357 223.068545750129 315.7475 307.332 323.094 22 20 7806 10474.0833333333 7532.27418750001 23710.0415625 7613.37 5311.93285714285 7506.41459999999 30422.3214814815 32031.7412763323 28186.3449152542 19967.6175 16940.4681481481 30864.780714247 25911.448875 4344.23999999997 6429.22430769231 28791.2623693848 12184.2105263158 7318.21837500001 39533.6409692383 4218.70166666667 62729.4857142857 41949.1607750001 20879.7836956522 32162.5452 21543.369 27691.3 [M+H]+ 222.061 36 3 92 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M223T327_2 0.37273367903478 0.00725418425545802 0.00865800865800866 0.01598340410259 0.0176845392272772 0.944444444444444 0.75 1 1.00189479643337 Sc:Vv 0.28568598725185 0.220284448860024 down 2972 M223T327_2 222.958530732265 222.9573065869 222.960477529657 326.507 322.871 339.91 22 21 2557 8840.75052631578 6711.26714285711 11641.8433125 5064.30725 5688.48500000001 5689.18705882353 5855.85019999997 4782.12455555555 7728.72036525181 3641.07733333332 4477.51999999999 3759.04709999998 3648.75 4930.88153846155 5283.15236842106 4855.80454545454 3655.9922 4260.35555555556 3924.48000000002 6007.24090909087 7926.90664438101 3007.94611764705 1635.50264329177 6218.35013834635 1622.15403395433 2017.1875 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M223T327_3 0.235399326042108 0.00215744994512759 0.00216450216450216 0.00606386301813651 0.00565386624040257 1 1 1 1.26468336467965 Sc:Vv 0.174509513786623 0.16145272763912 down 2973 M223T327_3 222.976443251827 222.974138055282 222.977997828875 326.508 324.977 330.695 19 19 4290 13123.0890909091 9831.81714285716 13545.4377058823 8291.8374545455 8713.20449999997 7476.25072631836 8032.37624999999 6634.88000000001 5790.30044444447 7330.61666666668 6484.06500000001 8024.53686206895 5280.59999999997 8684.24441666667 4361.04239999995 5145.90999999999 3500.00454545455 5991.8608601888 9765.4994032118 7942.40000000002 6157.08224999998 4909.49333333331 1132.17736816406 5260.92131551107 1126.69793701172 1884.58813476563 [M+CH3COO+2H]+ 161.95 47 1 15 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M224T301 0.239010695525229 0.00448365536703514 0.00216450216450216 0.0107888530802767 0.00565386624040257 1 1 1 1.25159148143465 Sc:Vv 0.398021127391076 0.102924662080298 down 3023 M224T301 224.174815960328 224.173242966188 224.177650687699 301.1105 297.952 306.55 16 16 2483 6984.79200000002 8269.54499999999 7384.60499999999 6947.39385714289 5690.52549999999 6101.337 2725.63964285714 3739.54399999999 5226.52899639423 8476.6275 5633.47045428936 3415.62925 3594.37922551082 4265.81076923075 5550.32679999999 3626.30858670748 5155.66708608774 3021.22666666666 6401.32226315789 7254.62492857146 2454.11599999999 4746.98285714284 2032.25010329026 447.704477945964 967.098745492789 825.946150559645 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Oxotremorine;Isoproturon;Monoethylglycinexylidide C07485;C11005;C16561
M224T313_1 0.174179907168515 3.96662401894483e-05 0.00216450216450216 0.000316817925208793 0.00565386624040257 1 1 1 1.28714749508609 Sc:Vv 0.27996153330883 0.231371671482226 down 3004 M224T313_1 224.03744807051 224.035855277135 224.043210240238 313.0305 299.357 320.054 18 18 5810 19227.78 14038.6252631579 11277.10375 10276.1055 24301.9489685059 11956.2131428571 13847.1 18312.1273333334 11404.392 8036.98086486487 9474.86856651306 10600.7090625 10893.1448888889 8160.15884195964 8663.21700000002 17146.9829305013 6652.85169230768 18946.4583618164 22030.3415 12758.0856923077 1337.7 4376.11750488281 2313.61688028971 3436.39636363636 3527.04475911458 2014.28900000001 [M+H]+ 223.035 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M224T324 0.123170412278905 0.000183191703008135 0.00216450216450216 0.000917284860420206 0.00565386624040257 1 1 1 1.53960721505767 Sc:Vv 0.224706740394687 0.175142551997569 down 2999 M224T324 223.971368904603 223.969905522747 223.976142172609 324.363 309.057 342.837 25 23 11202 24515.7839999999 8672.68588888893 14943.8054999999 18085.038 13296.6399999999 13213.2 6875.12700000003 5789.35033333331 6509.38499999996 8551.42346938776 5401.14600000001 3764.51923076922 5725.35500000001 6713.42816666667 8388.40644827584 6206.05424999998 2704.16285714288 7386.20999999996 8253.22237499997 8821.11999999999 6215.08874999996 4443.79765014648 913.190167236328 3001.06908162435 1430 1801.08125000001 [M+H]+ 222.961 149 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M224T344 0.242510523497731 0.00106218590747029 0.00216450216450216 0.00346603378132895 0.00565386624040257 1 1 1 1.13216895090068 Sc:Vv 0.174887418439727 0.115415542634231 down 3001 M224T344 223.990121344009 223.988819382283 223.990764021967 344.353 338.158 348.483 13 13 1814 8069.32527272727 11222.67890625 9527.46299999997 7336.85333333332 5259.53828571428 10365.6306122449 3660.52844444444 3780.22314344134 4363.78058733259 2840.61618749999 3766.9705178397 3715.73661069517 3074.64741868239 2418.02106666667 7908.12010498047 6914.630625 3900.71842105263 12722.4352941176 11161.8059399414 6973.0393939394 1550.50714285714 757.173999999995 1293.40284559462 4101.78694857084 2406.76312499999 2443.72127956814 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M224T431 0.223381232427635 3.17195400532557e-06 0.00216450216450216 6.02466288216684e-05 0.00565386624040257 1 1 1 1.20213081085681 Sc:Vv 0.158544652743143 0.116483618568406 down 3008 M224T431 224.0584069262 224.057341857415 224.064702768351 431.484 420.114 433.539 25 25 13045 45200.6216666665 34838.9014285714 26914.3024705883 33370.9400000001 26334.0431052632 22264.897 24794.1735 19313.6624210526 15848.0122499999 17013.8666666667 19969.4812499999 17749.2968421053 16567.1005263157 14304.4362352941 31508.2604999999 15744.4650625 55174.689111111 28175.8547777778 11560.96 33078.0068888888 5271.97316666667 7879.70716666666 6418.02199999998 9417.24205322266 9951.39545454547 8170.28611111113 [M+2Na-H]+ 179.095 56 4 63 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 8 Phenacetin;(-)-Salsolinol;Fusaric;Xylylcarb;L-Homophenylalanine;XMC;Propham;(2S,3S)-3-Methylphenylalanine C07591;C09642;C10146;C14579;C17235;C18771;C18887;C20895
M224T459 8.30896825451236 0.000491372847188288 0.00216450216450216 0.00192056867167311 0.00565386624040257 1 1 1 1.47981071320633 Sc:Vv 0.309696561557904 0.271952052067077 up 3010 M224T459 224.075950320875 224.067293813812 224.07677316529 458.502 452.012 476.233 22 21 28757 4401.41399999999 6420.38743652344 10311.2136949153 1360.476 7177.65767728365 13124.59775 14428.46 23182.9195161291 32396.9842 21671.8385714285 29136.6349 25370.24 19718.6115384616 37762.8149999999 5909.35906512921 10693.0643971761 12699.4970652174 5258.23599999999 4065.12122070312 4523.73391304348 87302.3700000002 108551.647272727 53776.3663157894 130262.686190476 85419.1358888887 115710.2878125 [M+H-H20]+ 241.086 80 2 145 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Benquinox C18924
M224T51 0.153289866674787 0.000238213778129651 0.00216450216450216 0.00111593862408141 0.00565386624040257 1 1 1 1.26067143332872 Sc:Vv 0.295926384420498 0.220038501210173 down 3000 M224T51 223.971635555717 223.969903068659 223.975064856079 50.676 43.208 58.491 19 16 2783 11580.7786666667 7034.40409660339 14240.2605106383 7735.17817805364 7297.49371428571 8484.73000640869 8732.8921875 5323.446 11219.3277346939 6654.68684210526 10215.028425 12241.0191372549 8765.41 5833.666 21645.72576 23979.8118518518 5058.89662742615 1395.43192307692 22190.2810344828 2049.50117647059 599.355616092682 720.882494982551 2619.9128522371 1232.59024207823 1056.92040438265 1435.66359630384 169 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 O-Phospho-L-serine;O-Phospho-D-serine C01005;C02532
M225T302 0.128065878891551 0.00452804529066841 0.00865800865800866 0.0108742526288311 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.62247438016479 Sc:Vv 0.556602716829448 6.70677744490829e-08 down 3025 M225T302 224.842130837915 224.839996023326 224.848200285069 302.034 300.636 302.984 14 14 4784 4208.57175554548 8037.84327915737 2814.54947335379 8954.90362500007 9565.4825333333 11156.9022 10303.4562857143 6432.55166666673 6565.33188888887 4424.912375 2173.42750167847 5564.57500000004 7284.41133333338 453.58358328683 3201.45142857142 4716.13999999999 4486.46125000003 7342.78600000001 4132.65533333333 4065.37654331752 229.746956961496 0 0 233.051016671317 218.232696533203 0 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M225T308_1 0.21324800613776 0.00227495278395529 0.00432900432900433 0.00631561272277741 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.34577837415347 Sc:Vv 0.59128643692749 0.172544730513203 down 3028 M225T308_1 225.008341326826 225.005708878074 225.00977926147 308.448 293.772 319.236 31 24 5468 30968.1633333334 24549.1842985074 13625.2207142857 38258.2428571429 22729.28 41857.2500303031 17211.9998055555 10738.9185652174 6573.87150000001 15139.9672412109 11088.5537454545 23666.3466666667 38799.6299090908 32375.6647058825 19733.4883333334 20879.856 14245.7273636364 33128.397 28966.04992 17637.3956571429 12313.7466315789 5799.78324324325 6966.85818481445 47961.6340303031 7417.18621428572 27784.8785714286 [M+Na]+ 202.021 35 1 347 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M225T409 0.0904070335982588 0.000278478567722041 0.00216450216450216 0.00124785189001262 0.00565386624040257 1 1 1 1.5278664593164 Sc:Vv 0.182565122996075 4.41761178431437e-09 down 3039 M225T409 225.086231820617 225.085552459812 225.087108758574 408.9465 403.363 411.728 24 24 65560 206167.71 76617.3284210527 94246.8552941176 365178.247777777 339755.1403 159328.571333333 106233.3852 149276.7385 157177.219888889 149728.985263158 156964.083684211 177548.225142857 154787.6725 196189.071428571 184608.64 275295.7924 167349.994736842 210888.623617647 270470.494736842 152200.633789474 50906.0964705882 48893.1927272726 6744.4193761489 10436.8515789473 6905.1628112793 13488.42 [232][M]+ 16 18 149 TRUE FALSE 0 0 1 0 - - - - - - 3 4-(2-aminophenyl)-2,4-dioxobutanoate;3-hydroxy-2-oxo-indole-3-acetate;7-hydroxy-2-oxindole-3-acetic-acid CPD-476;DIOXINDOLE-3-ACETATE;7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID 10 3-Hydroxykynurenine;3-Hydroxy-L-kynurenine;5-Hydroxykynurenine;Stavudine;Proclavaminic;Coprine;4-(2-Aminophenyl)-2,4-dioxobutanoate;2-Formaminobenzoylacetate;3-Amino-4,7-dihydroxy-8-methylcoumarin;1-Nitro-5,6-dihydroxy-dihydronaphthalene C02794;C03227;C05651;C07312;C06658;C08271;C01252;C05835;C12466;C14801
M225T434 0.170079799909482 0.00605796639981548 0.00216450216450216 0.0137523674382372 0.00565386624040257 1 1 1 1.15391204949295 Sc:Vv 0.260767997548866 0.140127930806139 down 3040 M225T434 225.086380509384 225.085138355408 225.087197343424 434.104 429.544 443.571 25 22 14585 60357.1548461538 18088.8136842106 14954.79245 121654.569 110000.351111111 88506.0795185185 52654.9880769231 27680.5168235293 38180.1630000001 30063.8433529412 32569.504111111 45673.3034482759 40827.7336923076 22876.5694444444 34270.3645714285 70531.3251290321 80097.8070588234 45622.3434191895 73375.8445862069 82793.7789285714 18914.9783043478 17064.0108333333 10537.6019345238 11818.9002857143 7759.61032104492 12623.4854445685 7 12 178 TRUE TRUE 0 0 1 0 - - - - - - 3 4-(2-aminophenyl)-2,4-dioxobutanoate;3-hydroxy-2-oxo-indole-3-acetate;7-hydroxy-2-oxindole-3-acetic-acid CPD-476;DIOXINDOLE-3-ACETATE;7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID 10 3-Hydroxykynurenine;3-Hydroxy-L-kynurenine;5-Hydroxykynurenine;Stavudine;Proclavaminic;Coprine;4-(2-Aminophenyl)-2,4-dioxobutanoate;2-Formaminobenzoylacetate;3-Amino-4,7-dihydroxy-8-methylcoumarin;1-Nitro-5,6-dihydroxy-dihydronaphthalene C02794;C03227;C05651;C07312;C06658;C08271;C01252;C05835;C12466;C14801
M226T302_1 0.0208497474524848 1.94899281034651e-05 0.00216450216450216 0.000190793575947077 0.00565386624040257 1 1 1 2.12432742385881 Sc:Vv 0.622376510721443 1.08143759885988e-08 down 3054 M226T302_1 225.552205898881 225.54781684332 225.552718861609 302.206 299.551 320.76 27 26 573976 788831.129333334 1512996.1362353 608044.514705884 1638385.65222222 1579572.03221428 2105695.14 1874415.53805882 1496196.84864706 798575.132352941 591705.141749998 453675.672533332 934071.584999997 907266.965176469 80903.69175 781861.740600001 763416.313999998 1041163.8166 1006234.41333333 1146621.79266666 769692.684399998 124719.6508 12730.8032307692 4975.99999999997 38519.6787692308 12022.7488888889 8482.10142857138 [233][M]+ [M+Na]+ 202.556 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M226T302_2 0.176528616936582 0.000877137214533738 0.00216450216450216 0.00300043707630874 0.00565386624040257 1 1 1 1.38172433208966 Sc:Vv 0.549786672013546 1.61474821728209e-08 down 3060 M226T302_2 226.053685619873 226.0530681019 226.055749149278 302.232 300.835 308.476 25 25 171652 256819.434666666 453089.157777777 208123.503 458308.365736843 474598.043578946 640309.17825 525854.599111109 421926.519444443 233355.936666666 167365.461333333 143724.468888889 280930.041666666 272402.921894737 65840.5297777775 208283.4 203102.911555555 301071.397578947 282963.379947368 320747.602888888 215428.673684211 52426.9515789474 35571.146875 70486.3761702128 67442.771283318 103269.133333333 89092.1962857143 17 4 156 TRUE FALSE 0 0 1 0 - - - - - - 1 4-O-oxalyl-L-threonate CPD-13911 2 1-Naphthalenesulfonic;2-Naphthalenesulfonic C16201;C16202
M226T313 0.253192582391395 0.00104726478541024 0.00216450216450216 0.00343067486265484 0.00565386624040257 1 1 1 1.23643012698884 Sc:Vv 0.329322427183236 0.031287603266734 down 3057 M226T313 226.016819020835 226.010215631029 226.024387160873 312.6775 296.778 315.926 22 20 17546 51750.2495384612 33507.68 28115.1568823529 27751.199 46157.9785714288 35778.2424999998 40861.9202727273 38349.9843750001 29086.1991874999 25488.7921052632 19938.1735882353 26850.981923077 24796.6845999999 11530.7785827637 22620.617090909 20747.0960666667 20571.0166153847 22647.5065384615 59785.1166153842 31718.4945789474 8573.96546630859 6160.62674967448 5739.7253519694 16585.0292907715 6801.06731414795 15154.6475 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M226T326 0.109002558537834 0.000293566882288226 0.00216450216450216 0.00130194863638728 0.00565386624040257 1 1 1 1.54682878123076 Sc:Vv 0.390331338245772 0.258458597465043 down 3055 M226T326 225.969802883678 225.957768226084 225.971373412566 325.888 320.462 328 17 17 2191 6786.17411764705 3882.52746582031 6325.07034067007 5209.94885714285 3956.67083333334 11713.4001428571 3449.31039999998 2611.36 2022.79199999999 3534.29516601562 1366.788125 1893.93230769231 2739.31333333333 4624.98488675631 2879.46153846154 1682.805 2990.74840000698 4764.9296475924 8457.98629995493 3212.81692307694 2453.70502882737 1106.3532 2063.46666666668 2973.18789672852 421.2 866.586000000005 [231][M+1]+ 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M226T383 0.176168021482296 0.00234544319356959 0.00865800865800866 0.00645793340206033 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.27262378188956 Sc:Vv 0.568407403651859 0.277516133440683 down 3059 M226T383 226.049471913132 226.043851142635 226.053540577064 383.0115 369.013 399.667 20 20 3417 11021.9904 12486.9805422696 1545.23777777778 7754.20333333333 11029.90455 12364.0872432432 15703.5993043478 15816.611368421 8007.02727272728 3686.96585714286 1738.824 6888.31999999998 8748.34714285715 8074.74802071708 5649.22458333335 13384.8443080357 9576.40647999999 8392.67368421056 13913.7668717949 10836.4057399205 5502.9176470588 2172.58425 10962.6315307617 10660.1942388361 1734.5711111111 5007.72877777778 160 1 120 TRUE TRUE 0 0 1 0 - - - - - - 1 (indol-3-yl)pyruvate INDOLE_PYRUVATE 5 6-Acetamido-3-oxohexanoate;6-Acetamido-2-oxohexanoate;N-(3-(S)-Hydroxybutyryl)homoserine;N2-Acetyl-L-aminoadipate;N-(3-Hydroxybutanoyl)-L-homoserine C03682;C05548;C11842;C12988;C21195
M226T409 0.202834981184888 4.67994761449899e-05 0.00216450216450216 0.000349748094597029 0.00565386624040257 1 1 1 1.23369382086477 Sc:Vv 0.271560068146654 0.240248635288235 down 3065 M226T409 226.089307752826 226.08332265184 226.090773567943 409.106 406.841 411.728 20 20 8912 29687.9994827587 10536.1071052632 19373.4305789474 34375.7616086957 39114.490263158 32349.2935135135 9233.29350000004 22436.556 20354.3618461539 20740.3145675676 23325.44 19095.3142105263 23602.3068571429 27895.8696666667 20435.99625 33048.32 23110.546875 25217.3037037038 33261.1245 22414.216 13436.0359084185 11462.5132751465 6300.04986213235 10027.5390902433 9749.41933882864 7411.73331705729 [232][M+1]+ 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Ethiofencarb;Methiocarb C18649;C18651
M227T302 0.0178338078852731 3.5676470737036e-06 0.00216450216450216 6.52330118904095e-05 0.00565386624040257 1 1 1 2.17193952102467 Sc:Vv 0.611540223248314 2.45597017844611e-08 down 3078 M227T302 226.554415996642 226.552903896996 226.555388361607 302.206 300.835 304.725 21 21 31350 39170.5776363637 78102.4806363641 27195.0653333334 85329.9860833329 75423.908 107696.6216 92307.0171999998 73015.3804666664 42158.5676470588 32342.9589999998 21294.1197 40166.3423076923 47750.5126111111 4568.79342857144 40730.1954782609 36936.3419999998 48551.7842142858 49364.8984615382 52840.0300000002 37877.8009090909 6145.40799999999 967.958023071289 457.060559590658 2004.37020111084 465.64013671875 1028.76535973182 [233][M+1]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M227T325 0.203196048722305 1.04454441796506e-05 0.00216450216450216 0.000127790933631792 0.00565386624040257 1 1 1 1.29969555876248 Sc:Vv 0.081160095809255 4.12003801088216e-08 down 3079 M227T325 226.971162141187 226.970069978502 226.972304963312 325.3045 323.722 328.606 26 26 107411 382147.117647059 260472.782142858 409425.1428 140501.559 278545.485166667 232003.1184 188035.695421053 155187.972789473 150239.895866666 161255.386666666 148246.189090909 138893.7502 155609.469714286 142986.876190476 150759.861714286 91893.7908823529 64168.4580714285 176008.32 54376.3176923076 231187.6224 92668.0235294119 94625.0055 73609.465714286 46312.80125 115637.876 96658.8999999997 [234][M]+ [M+H]+ 225.965 47 21 23 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M227T428 103.700610012319 3.88864865050912e-06 0.00216450216450216 6.84750002176091e-05 0.00565386624040257 1 1 1 2.39131285146559 Sc:Vv 1.04931740503834 3.33896937009873e-08 up 3084 M227T428 227.015459652589 227.01466823428 227.021714856418 428.309 415.962 431.85 13 13 22555 1378.28571428571 1018.58937313682 276.901190863715 616.406707763672 784.71974583676 555.238128662109 1745.10000000001 9545.33400000001 22257.583076923 17555.28 21066.171 3967.41040039062 1975.66087171766 52194.3711000001 1319.8288124486 1595.28528213501 1629.38354492188 2041.76460266113 1354.4005833676 1960.51946004232 48269.8713529412 55615.3799999999 43384.2462857142 79604.3959999999 98036.6125000001 97346.38524 108 10 44 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Aminopyrrolnitrin;6-(2-Chloroallylthio)purine;Oxaloglutarate;Bismuth C21109;C15397;C05533;C15471
M227T458 0.101571789582575 9.92158214032191e-06 0.00216450216450216 0.000124125484502358 0.00565386624040257 1 1 1 1.5644332056491 Sc:Vv 1.08644206032085 4.36124534765534e-08 down 3083 M227T458 227.01563569306 227.007515325774 227.016076406572 457.564 451.197 477.896 15 14 10922 25176.0921739131 8054.9729468936 37097.9586666667 23937.2029565217 21836.5033500001 31966.5206666666 53469.6650588235 6926.74348958333 2821.79047368421 6375.84388078962 6681.42918178013 13046.8005981445 45397.1280305282 8848.51656272194 62464.8230769232 47375.1981818181 9768.17492675781 80686.6920000001 39580.4923043478 50789.3745714286 10757.6202941895 12953.3444444444 12692.8342857143 8874.9064360119 9617.33989562988 11566.8020193917 [M+Na]+ 204.026 80 8 16 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Oxaloglutarate C05533
M227T486 0.158661269594803 2.03513109375518e-05 0.00216450216450216 0.000196930339664853 0.00565386624040257 1 1 1 1.36074721652926 Sc:Vv 0.318052300084364 0.290898653424003 down 3098 M227T486 227.113138438344 227.110667395957 227.11356646942 486.049 481.873 489.347 16 16 4622 10178.9211111111 11838.1305 13144.676631579 6805.74363636362 6094.14315789473 16243.6875 2613.81441176471 3017.03155555556 2730.69377777778 2616.09000000001 1494.207 4814.58064029091 3410.70810000001 2939.94653333334 2914.29593811035 2444.06693307977 6225.47831578946 5535.78546666667 2194.88205437911 3982.03876923077 2714.95513916016 3549.06154271176 2312.23690795898 1999.56563186646 2794.53935750325 3061.37056831692 132 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Carnosine;(+)-gamma-Hydroxy-L-homoarginine;O-Acetylcarnitine;4-Acetamido-2-amino-6-nitrotoluene C00386;C08286;C02571;C16420
M227T64 0.0253850569680388 0.000610722275958242 0.00216450216450216 0.0022791957823006 0.00565386624040257 1 1 1 1.69622597363603 Sc:Vv 0.448866663360153 5.57332341086167e-08 down 3106 M227T64 227.174852628998 227.173150047068 227.182394231118 63.866 53.709 75.942 22 21 4051 32206.4669117647 6506.784 16635.8270769231 2371.92023076923 8630.88138709677 9431.92016206939 19554.6659090909 19387.1531111111 16380.7867947203 27212.0434782609 13550.8333214286 843.822000000003 17621.1962790698 18360.8803636364 25609.3411538461 38096.916 21475.0095 14308.8116111111 21314.6765217391 12499.306243515 5113.81818181818 12930.6564872329 22374.8651896552 10469.6502113342 6126.46647058823 2154.86479999999 48 1 90 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 1,8-Diazacyclotetradecane-2,9-dione;Cyclo(L-leucyl-L-leucyl);Ethambutol C04277;C20514;C06984
M228T141 0.0384050058803718 0.000103626897347593 0.00216450216450216 0.000605537491111157 0.00565386624040257 1 1 1 1.77975576381509 Sc:Vv 0.803797508881429 1.89647628357989e-08 down 3121 M228T141 228.075117840041 228.074397245616 228.087077313398 141.499 116.547 153.612 29 22 37689 374934.526631579 212247.643714286 202706.19375 199769.214878049 370499.05725 331426.238604651 357545.508157895 154166.89085 95826.36 60980.7559705883 52192.5084 138334.192941176 135074.076416667 19337.0941935484 4983.02199999999 4949.69019999999 27370.4098695652 148113.357214286 21247.5741724138 3779.27894117646 6053.35965 13520.5085239955 10373.6134678432 11550.4101654053 2013.88055555555 12923.2134470258 [236][M]2+ 140 6 132 TRUE FALSE 1 score{0.912}adduct{(M+NH4)+}name{D-Galactarate}labid{S0379} 0 1 1 D-Galactarate HMDB29881 Organooxygen compounds C00818 87-73-0 607 0 - - 0 - -
M228T209 0.210948671557472 0.00641891955760919 0.00865800865800866 0.0144462552141675 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.1258486948576 Sc:Vv 0.547778745494466 0.0279226005764976 down 3113 M228T209 228.017249609424 228.016461460717 228.018208279314 209.2755 204.302 212.89 18 18 2151 1584.77493333333 2208.88631578947 492.191738353056 2454.490125 3336.12125 3749.9676923077 6413.55 4471.956 2070.432 1475.44625581395 1278.572 3000.45100000001 3146.67246153846 2211.65875423656 6168.93756060606 1988.99647058823 8327.37805555555 3637.77573076923 5270.26105263157 2765.679 1233.41950629739 180.930109024048 415.408176845974 1164.1214389801 1358.77523562783 1412.09148152669 [M+K]+ 189.052 118 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M228T280 0.125509223314606 2.23373266769712e-07 0.00216450216450216 1.0590112301832e-05 0.00565386624040257 1 1 1 1.45571980237281 Sc:Vv 0.497697992472871 6.94615542750428e-08 down 3128 M228T280 228.104629655452 228.103657800736 228.105241586902 279.788 278.617 281.371 13 13 9227 16137.0765 24020.6844642857 32096.631 32624.6860973652 25606.7076923077 30118.367421875 26977.9253333333 6614.93426086955 11270.0171988351 13451.6233333333 10712.0514285714 6054.16421052632 14103.1282196045 11178.5948275862 21591.2863076923 22913.2412219238 19832.5591481482 22606.7644444444 18672.2742497371 31641.5704814814 9833.35916137695 10806.1648643757 5937.82356705204 12945.5240114274 6491.5726155599 11366.0520455497 [M+Na]+ 205.115 45 11 108 TRUE TRUE 1 score{0.9991}adduct{(M+CH3CN+Na)+}name{Benzeneacetic acid, .alpha.-ethyl-}labid{n00501} 0 1 1 Benzeneacetic acid, .alpha.-ethyl- - - - - - 0 - - 1 Tetrahomomethionine C17225
M228T302 0.0543887702603556 0.000167874445199971 0.00216450216450216 0.000863385762124263 0.00565386624040257 1 1 1 1.86943082969105 Sc:Vv 0.621933173026425 3.18039715316186e-08 down 3110 M228T302 227.548486637965 227.54780651727 227.554758952547 302.219 300.636 311.822 22 20 16404 22577 44478.5460000002 18278.82525 49425.6450000001 41680.6033333333 56308.6864285715 52097.2916923076 41392.1727999998 20887.23 16513.409 12171.318 24874.3956 27578.0937142857 2732.66670000001 22662.972 20597.0639999999 25505.051 29609.3079999999 31083.1649999999 17721.2909090909 3821.04311301491 545.412553267045 1234.39233144124 1329.26367797852 1570.43526389382 2889.22649591619 [233][M+2]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M228T303 0.198197139179126 0.000393846580115809 0.00216450216450216 0.00162072022345914 0.00565386624040257 1 1 1 1.25070919339385 Sc:Vv 0.595672703497147 0.236360570356104 down 3116 M228T303 228.033797626621 228.028694052433 228.035280363085 302.906 299.925 316.921 23 20 6151 20379.8000526316 15435.5564000001 5958.79049999999 30241.2825 28066.7116666666 27530.2973333333 14854.32 17665.886490566 6870.92415789475 4889.4511875 8215.40908983019 19268.7159459459 16916.1178421052 1293.66666666668 17932.5339929917 13979.7952 9387.98823529412 19846.694 22943.8386666667 7496.15999999999 5620.71040000001 2385.86623965993 2085.16798311121 3684.4779770795 2420.57164510091 1162.12800000001 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M228T31 0.265179704928124 0.000254456432049815 0.00216450216450216 0.00117043985587233 0.00565386624040257 1 1 1 1.12153600326087 Sc:Vv 0.204684773797079 4.12017773707747e-08 down 3143 M228T31 228.231426025453 228.230348159239 228.232859581604 30.739 29.254 33.759 26 26 5468 6930.495 9591.808 7548.255 5198.94893333333 9251.61403846154 6672.50161290322 7237.7415 6764.77777777778 6524.62942857143 9129.7128 6911.40348387097 4025.703 7438.39 6755.52736842105 18379.1725 9475.37478947369 7724.31 16127.5282352941 13180.3284130435 7253.75145 4844.22078947368 9958.26556097561 3005.54545454545 6383.00216666667 4974.25894736842 2724.48 [M+Na]+ 205.246 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M228T320 9.96248978436669 6.59925057703272e-05 0.00216450216450216 0.00044008728890626 0.00565386624040257 1 1 1 1.43929116277471 Sc:Vv 0.490487087364586 0.0862918825981532 up 3123 M228T320 228.083976772202 228.082508192246 228.086080211983 319.559 315.232 322.136 17 17 17213 17587.3567301432 8094.26823529413 23055.7314191546 12147.5174336751 13403.2998243059 6507.63220512821 3376.80520000001 5986.71359999998 8949.59063414635 13181.5249411765 11921 10743.3172 3890.59585714283 4867.425 13550.089024135 16760.3127441406 19103.3800000001 13383.4777832031 23295.4801766532 14349.1838256836 12637.3634 49052.1733333333 68023.2119047617 54931.0736842106 52631.2819999999 49627.2687499999 [M+Na]+ 205.094 25 7 107 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 N-Acetyl-D-fucosamine;N-Acetyl-D-quinovosamine;N-Acetyl-L-fucosamine;N-Acetyl-L-rhamnosamine C15480;C15481;C21046;C21056
M228T325 0.199957231848936 3.38116756874121e-05 0.00216450216450216 0.000284759219954802 0.00565386624040257 1 1 1 1.30115102879717 Sc:Vv 0.165489214840409 0.0111692684377399 down 3112 M228T325 227.974405751633 227.973616428344 227.975975225512 325.448 323.693 329.644 25 25 9364 23905.876 17041.6808333335 28174.848 8512.71428571429 20611.4885 15464.3826730769 12706.0237142857 10558.1861538461 9064.94053846155 8821.87199999997 8079.23240000003 7506.68099999999 8019.18923076927 8724.11833333332 9010.97666666665 6194.17666666665 4277.06775000001 8671.99999999999 3509.99999999999 13395.618 4709.45454545454 5795.11108333332 4523.41584014893 4800.89463636364 7564.09344444444 5642.65000000001 [234][M+1]+ 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 2-Pyridyl;2,4.6-Trichloroanisole;Cryolite C11327;C11510;C18816
M228T369 0.355072994261428 7.1268334204663e-07 0.00216450216450216 2.21667144244503e-05 0.00565386624040257 1 1 1 1.08012739936103 Sc:Vv 0.0771658424291377 0.0606288607616726 down 3126 M228T369 228.098817419088 228.095828616028 228.100160354461 369.389 366.777 390.887 26 24 10765 39864.652 29821.7425 30828.0612941177 30186.5421 44314.0332352942 35830.9369756097 22140.9228181819 23873.9418947369 23443.5960000001 20007.7700000001 20563.8352941177 22843.6676470587 24963.8889642857 23390.9305882353 25612.0630434782 19087.3962105264 22243.1713636364 11078.1416666666 13113.4507222222 16528.2727272727 23837.6911071429 18994.0462941176 14653.050982307 15330.77504815 12928.86 20242.3380952381 [238][M]3+ 3 16 154 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M228T374 0.146886847175187 0.000749667466623849 0.00216450216450216 0.00266359637506697 0.00565386624040257 1 1 1 1.3104631600551 Sc:Vv 0.319149796635576 7.69776087426577e-09 down 3145 M228T374 228.433099083313 228.427183773328 228.437705004084 374.084 371.667 376.555 19 19 2734 7221.38545454545 5561.1575 5744.58399999999 3512.48599999999 5417.53250000001 12559.7941176471 4957.83925000001 5009.10177612305 5164.10363636365 5708.89027913411 4997.1456 1750.14000000002 7568.70450846354 5816.03563435872 5184.37886666665 5502.03692307691 7887.6 7849.76833333336 3707.00566666668 10241.131 2636.21428571426 5749.42888888889 5712.17098999023 1040.42291494516 5209.56076923079 6200.64925130208 [238][M+1]3+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M228T392 24.9958421329538 0.00016269101236036 0.00216450216450216 0.000844746765882809 0.00565386624040257 1 1 1 1.80041465783118 Sc:Vv 0.0596442177278712 0.0297358402513053 up 3118 M228T392 228.049382667201 228.043869130003 228.050427476551 391.511 373.45 401.525 20 18 117512 17306.3235304091 2384.45177777777 22664.0923012181 15852.30006489 14791.0960167779 3642.41800000001 167668.510526315 166883.6152 182539.559789474 168618.264263158 177217.981578947 168362.556 164352.637368421 183130.937736842 3093.0888 13990.3526051839 17601.4776746962 10854.7961357964 12643.2984615385 13277.3897857666 405420.058947368 428623.7625 432796.160000001 301412.213210526 455872.693368423 412949.084210525 [235][M]+ [M+H-H20]+ 245.054 [M+H-2H2O]+ 263.065 26 13 289 TRUE FALSE 0 0 1 0 - - - - - - 3 3-(phosphonoacetylamido)-L-alanine;arabidopate;iso-arabidopate CPD0-1454;CPD-18130;CPD-18135 4 5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate;Stizolobate;Stizolobinate;Lipoamide C05655;C06047;C06048;C00248
M228T41 0.172829196683938 6.98696262926771e-05 0.00216450216450216 0.000458658401073704 0.00565386624040257 1 1 1 1.36713727632826 Sc:Vv 0.116760050966019 0.0038937431198636 down 3120 M228T41 228.068233138545 228.066708566083 228.073158549742 40.563 33.642 56.158 25 19 17990 25537.321 9379.22684210526 22672.0498333333 20532.5440571429 30287.115 17885.3156666667 9183.64158333333 11504.919 11479.3784 9652.73500000001 10000.745 9633.16176923077 8388.91666666667 8451.59969230769 13623.3244952034 21666.8104660034 6616.07338053385 8956.7225 10090.8028571429 7462.61736842105 1800.53363636364 4976.94891916911 3510.05904824393 1944.26545454545 3475.56471088954 6682.31532669067 [M+CH3CN+Na]+ 164.049 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M228T458 9.44018702031758 2.11634899683678e-06 0.00216450216450216 4.53222498284336e-05 0.00565386624040257 1 1 1 1.57681617921253 Sc:Vv 0.400113315269809 1.89132595811326e-08 up 3114 M228T458 228.017922689898 228.016243237778 228.019667349256 458.245 441.259 465.205 23 22 4784 3907.91165542603 1617.27544444445 2530.0495 2415.09090909091 3950.20735168457 2618.80500000001 6594.92633333335 15222.04812 16092.5501 12465.4082608696 9715.92285714288 11154.6473333333 4331.248 7271.22646962041 7396.73319148936 2004.13636363635 6737.88499999999 6486.35119047617 3804.37619047619 5095.88876923078 20768.66 18672.7295238095 15142.1963636364 25062.7326923077 12514.506 12605.84 [M+H]+ 227.014 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M229T141 0.0496771103872232 0.00335310859256644 0.00216450216450216 0.00853759188257081 0.00565386624040257 1 1 1 1.9692437903034 Sc:Vv 0.888163853881143 0.0838810923861692 down 3146 M229T141 228.576846536813 228.576290281136 228.577389792968 141.039 133.31 151.705 17 17 8797 72745.6394411765 41438.2302105263 41501.1944864865 39897.732 94334.1134146342 65067.9816585366 73373.9118378379 48986.1966857143 16295.7207407407 10584.6462 8124.8427586207 27136.7969032258 22933.075 2618.84192731304 5287.35 1022.7378254552 4775.27154545455 31390.7955454545 5398.82057459214 10983.7594545455 0 97.1800893147787 0 0 210.513179655998 139.588104248047 [236][M+1]2+ 140 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M229T325 0.266399804614641 3.01443355380494e-05 0.00216450216450216 0.000262145019313526 0.00565386624040257 1 1 1 1.17323131967052 Sc:Vv 0.118617956180139 0.06595286336034 down 3150 M229T325 228.969104541765 228.968022282721 228.970210183623 325.3045 323.722 329.644 26 26 19304 61039.6049999999 42448.6400000001 61105.2822500001 23909.153047619 42647.9466666666 36628.9314285714 31926.6024 27866.09175 25158.9525000001 25491.0239999999 27320.683 20714.061 24165.2674285715 22477.65 21148.13745 14670.0650434783 12021.79 27041.2020000001 10184.7114 35161.6585714286 16821.933 16866.9797647059 12473.6475454546 8150.56733333331 19141.626 15017.1648 [234][M+2]+ 47 3 20 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M229T327 0.16669898559208 6.17628337434522e-05 0.00216450216450216 0.000420710102156296 0.00565386624040257 1 1 1 1.43838181090226 Sc:Vv 0.178106969855673 4.2050424869801e-09 down 3148 M229T327 228.905850668698 228.903960762243 228.906884442634 326.876 325.002 341.975 25 22 4476 11544.4031578947 7726.784 14947.4708235294 7510.04864285717 9296.32769230765 6778.13454545453 7585.80999999998 6284.95350000002 5724.61035714287 5621.39285714288 4720.18461538459 3933.43999999999 6205.59333333332 5294.54200000001 5119.02600000002 5157.8655 3360.83939537635 5736.06280000002 4281.78100000002 8021.14666666663 5375.60584615385 4065.412 2762.87174635667 1345.96610670823 5042.07621621622 2480.67217145647 [M+3Na-2H]+ 161.95 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M229T374 4.31790566634641 0.00361117691060233 0.00432900432900433 0.00906030877890558 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.15894383191388 Sc:Vv 0.164969521946069 0.15835553781227 up 3159 M229T374 229.070283077012 229.06385462543 229.075287088237 373.957 370.607 396.301 18 17 22555 3106.40785714285 1176.01999999999 4027.1716 2630.36063636363 15411.5248775482 5088.78578571429 17201.8420588235 16677.6556587219 11813.7243529411 12344.0386666666 12152.2199999999 15903.9970779419 10763.1087777778 13340.5639444445 2316.25714285712 10493.0594739412 2876.64239999997 11064.9990557502 9685.11490207248 14439.742767334 9673.66428571426 58989.25730896 17458.4666666666 28999.9366153845 27491.0217241379 20267.10315 [M+NH4]+ 211.034 3 2 258 TRUE TRUE 1 score{0.9293}adduct{(M+K)+}name{N-(omega)-Hydroxyarginine}labid{L0418} 0 1 1 N-(omega)-Hydroxyarginine HMDB04224 Organic acids and derivatives C05933 - 440849 0 - - 1 Phosphocreatine C02305
M229T391 7.18888856653189 0.00130332536242911 0.00216450216450216 0.00407965822313072 0.00565386624040257 1 1 1 1.47172191783397 Sc:Vv 0.15278912796179 0.146350786185151 up 3156 M229T391 229.052648440109 229.041904302177 229.054436996103 391.381 374.973 392.535 15 15 12986 8012.47936293658 5986.19722065173 1221.6192 8402.82104492188 7654.5173555262 1845.3636 21763.1075555555 20060.001625 27575.7538333334 27161.9717083333 21732.17335 21050.294625 18042.224 22342.9165789474 6854.69823540582 3110.97475000001 6329.70686968635 5338.63139851888 5761.02417152806 7082.74213155111 56466.0776367188 55527.4898815155 47422.1225000001 38389.3287 52711.1143157894 43987.84 [235][M+1]+ 26 1 271 TRUE TRUE 0 0 1 0 - - - - - - 1 S-prenyl-L-cysteine S-PRENYL-L-CYSTEINE 0 - -
M229T407_2 0.169215929907113 5.74115520924261e-05 0.00216450216450216 0.000400650280149177 0.00565386624040257 1 1 1 1.335762318379 Sc:Vv 0.663143731552877 0.184152818497362 down 3153 M229T407_2 229.018649382934 229.016139403064 229.019782780254 406.615 395.075 408.937 21 21 4463 8517.11999999997 5688.96000000002 3452.81 10547.9523111979 9800.55731249998 12068.9509285714 3183.15226666667 2575.57090909092 3024.524875 2835.1142857143 3333.86666666666 6181.12000000002 11353.9153 9494.49051851852 14823.8845 9112.30015384615 5101.44 13241.4631578948 17887.4630588236 8750.06199999998 2203.47475179036 2720.3946762085 3337.36836360051 10311.6534761905 3708.73066666666 3507.33142857144 [M+K]+ 190.06 16 1 66 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 N-Carbamyl-L-glutamate;L-alpha-Amino-gamma-oxalylaminobutyric C05829;C08266
M229T509 9.20739609129031 1.49561448184202e-05 0.00216450216450216 0.000162063958184485 0.00565386624040257 1 1 1 1.4565224915304 Sc:Vv 0.142482653067688 0.131595163691444 up 3154 M229T509 229.028075007376 229.026534656728 229.029764148784 509.1925 504.335 515.107 26 26 8544 3386.46327272727 8297.09729999999 5766.124 5596.37076923079 2774.33333333334 6914.27325000002 35861.7720476192 37906.2577142856 40884.396 39488.9913636363 39371.5636363635 34276.1626666668 41960.1 24978.1348292683 6265.35760000003 7465.93866666673 8635.6909090909 5397.94666666665 4053.18371428569 10666.4080714286 65036.01375 72637.1666666666 31807.2000000001 116580.799857143 31511.8682173914 34249.3622307691 [M+NH4]+ 210.998 90 5 99 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M229T84 3.65461816052615 0.000366351926421195 0.00216450216450216 0.00153938513185632 0.00565386624040257 1 1 1 1.14313636434792 Sc:Vv 0.115219823074319 0.110545519959351 up 3172 M229T84 229.121455269518 229.120680529749 229.122415769229 84.171 80.329 89.851 15 15 12929 17723.2738096818 6455.48165448507 26130.4140828451 9631.01056666667 9231.39883422852 8197.0932 24230.0258181818 24797.235625 22707.0953760147 25852.1277279324 18977.8994210526 27178.0116867065 21728.4365714286 20024.29975 17971.2878604651 51510.3268603516 19451.2091428572 12797.9305945946 30850.510575728 9254.4932 51435.9151428572 60804.9353333333 42310.8022857143 57099.0945 81216.0578947368 50807.2765887225 [M+H-H20]+ 246.127 109 9 127 TRUE FALSE 0 0 1 0 - - - - - - 1 lacinilene C CPD-9754 13 alpha-Santonin;Achillin;Ambrosin;Aromaticin;Desacetoxymatricarin;7alpha-Hydroxydehydrocostus;beta-Santonin;Xanthatin;Xerantholide;Zaluzanin;Zederone;Zedoarol;Isozaluzanin C02206;C09287;C09292;C09300;C09394;C09476;C09545;C09601;C09605;C09606;C17085;C17490;C17912
M230T277 0.125233987532686 0.000541787125868473 0.00216450216450216 0.00207417493937989 0.00565386624040257 1 1 1 1.34547682218673 Sc:Vv 0.126622257811933 0.124025114516547 down 3184 M230T277 230.027462616258 230.024854888355 230.030149212826 277.125 276.104 283.291 13 13 2847 15250.3280882353 5225.21959192613 10673.6105555556 3229.75942857144 10752.6505263158 2323.48853333333 4094.29370588236 4285.51299031576 3825.9583097759 2685.47060139974 3634.19121237362 3950.19230769232 4187.6222857143 3811.54597303602 6995.79562499999 5937.54545454544 3276.79038461539 8495.86256790161 2839.64941666667 13078.5235714285 1874.76881318934 1084.63962860107 0 1332.45963356712 0 767.650514221191 [M+K]+ 191.053 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M230T302 0.0997442794815181 0.000126088439971439 0.00216450216450216 0.000702236754497496 0.00565386624040257 1 1 1 1.60436879983809 Sc:Vv 0.608618561111001 1.65216010407683e-08 down 3180 M230T302 229.54655829765 229.545055531577 229.54845727688 302.122 300.532 311.765 13 13 3076 2384.26434580485 4125.93642857142 1876.60616787997 4561.59766666668 7289.05866666666 4181.83818181818 5870.27799999998 4315.16333333335 2682.76939900716 1324.77428729718 1005.35335286458 2939.61846153847 4272.95314285715 844.341313680013 2737.92391967773 4000.51799999998 2214.21600000001 3748.24999999997 3416.40964285713 3098.03866666667 1456.58282979329 0 481.240735371908 235.182877974077 0 420.053149883564 [233][M+3]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M230T308 0.00977511471484452 0.000710978712583249 0.00216450216450216 0.00255548050255006 0.00565386624040257 1 1 1 1.96085298305256 Sc:Vv 1.09984889441565 2.81338086194623e-07 down 3197 M230T308 230.102667615484 230.101097174454 230.112185736622 307.533 294.024 322.246 19 16 20846 65638.8994140625 3826.54999999999 5060.44507692308 50242.2931884766 2336.292 75115.602973938 100210.0575 3032.63166666668 7962.44842857144 60023.8871643066 11709.7037777778 3697.89661538461 80391.6745402018 13652.2221891892 26727.7117647059 29378.6136666666 118632.467913818 83642.2347604852 8284.6314 4312.98307692306 8474.40568421053 19818.102 13323.4258888889 15130.232 26023.2607247489 30504.426109314 35 2 50 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 N-Hydroxy-MeIQx;Danielone;n-Propyl C20291;C10674;C11155
M230T32 0.141798361991055 0.00256820072264169 0.00216450216450216 0.00692676875546911 0.00565386624040257 1 1 1 1.32603311374601 Sc:Vv 0.202015630193451 0.0218589908195051 down 3183 M230T32 230.014646270807 230.007608613946 230.02039536503 32.396 31.025 57.282 23 20 7009 17585.1 3359.224 8371.90025 6236.47111111111 13071.1 3355.23458333333 6965.60318181818 6089.37865714286 5713.96438461538 4780.88526086957 4477.9064 4338.22242857143 4321.2328125 3606.07777777778 17097.252631579 9217.88076923077 1888.904 4191.82222222222 8151.33184615384 3766.17875 182.650664329529 0 0 0 0 0 [M+3Na-2H]+ 163.066 2 1 106 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Ethionine;Homomethionine C11227;C17213
M230T417 0.101974335651488 0.00140193738265624 0.00216450216450216 0.00430466905403224 0.00565386624040257 1 1 1 1.591741713811 Sc:Vv 0.498772218376213 0.0460609956851771 down 3181 M230T417 229.996655905018 229.995227958324 229.997546755743 417.315 413.755 419.215 23 23 15929 49436.2350000001 45997.4013793104 34904.8340740741 61484.5099999999 62725.5873170732 45669.7728000001 102782.16 81631.8336521741 49510.100526316 41392.0000000001 39047.0399999999 57872.5886363637 59632.1968421053 8608.2386666667 84829.4399999998 69574.1536875003 59982.5028235292 61747.3408695653 78848.8228292682 47341.7605294118 9082.01384615387 1262.3778 805.212478637695 8937.77999999996 2601.02272435238 2468.61436971029 [245][M]+ [M+3Na-2H]+ 163.045 14 4 62 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 4-Methoxy;Quinoclamin C18346;C18584
M230T419 0.11843272549905 0.00241641874416057 0.00216450216450216 0.00660754288291717 0.00565386624040257 1 1 1 1.65383509396317 Sc:Vv 0.281129843192826 5.74577848109154e-09 down 3195 M230T419 230.1015272306 230.100628973941 230.111828998615 419.166 410.925 434.488 25 25 10711 48004.2359999999 48341.3994157303 34326.4458333333 35581.2426666666 37833.3580952381 50343.0381428572 20898.0952173913 22759.90065 25012.8820454545 28158.4151851853 24686.641095238 25853.2028571428 45377.2417282609 27253.3356521739 19700.6982 22974.0395 15137.28 42372.8165 28254.6138947368 32259.7293103447 10250.724375 2346.31285714284 1798.17833333333 35040.7282162162 7086.55152173914 12928.052696228 14 3 187 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 N-Hydroxy-MeIQx;N-Ethylglycocyamine;Miglitol;2-Deoxy-2-dimethylamino-alpha-D-Glucose;Danielone;n-Propyl C20291;C02852;C07708;C12067;C10674;C11155
M231T142 0.168251422611539 0.000149817023376858 0.00216450216450216 0.000796652530005299 0.00565386624040257 1 1 1 1.35873448791552 Sc:Vv 0.052484490667971 0.0214851130512299 down 3229 M231T142 231.083047733143 231.074604802428 231.08412128108 141.7615 131.36 162.138 32 26 63624 673993.269380953 776729.925170731 848305.705390243 327280.0755 852653.532 591492.445578948 348287.88125 326649.568682927 331734.662605263 313595.300380953 300644.857694444 304247.3546875 310790.10967742 339008.145 123045.0801875 77166.8402857143 110330.788354839 378837.0572 84925.9180487805 229984.975588235 266707.100521739 186897.941276596 42892.9197333333 146184.629433962 141680.893548387 202319.557587302 [250][M]+ [M+K]+ 192.122 140 24 90 TRUE FALSE 2 score{0.9149}adduct{(2M+Na)+}name{DL-a-Hydroxybutyric acid}labid{L0121};score{0.8509}adduct{(2M+Na)+}name{β-Hydroxybutyrate}labid{S0128} 0 1 2 DL-a-Hydroxybutyric acid;β-Hydroxybutyrate HMDB00008;HMDB00357 Lipids and lipid-like molecules;Lipids and lipid-like molecules C05984;C01089 600-15-7;300-85-6 11266;441 0 - - 0 - -
M231T194 0.240198640232005 0.0266070953791532 0.025974025974026 0.0474472350026854 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.06595836920959 Sc:Vv 0.848717547030243 0.181214673478968 down 3225 M231T194 231.039725144577 231.034851577522 231.049241481473 194.41 189.035 214.439 29 25 12147 51508.4381875 3163.02733333333 14401.11375 8020.40913793104 27322.4859852941 5381.96689655173 121650.984 86566.1896 26632.7208823529 14416.3469333334 18443.9076666667 47521.4506052632 49997.5940425532 4403.44928571428 61603.9965 111875.921756757 22528.1244827586 18309.0083333333 94212.7884848485 19056.9333333333 789.08266666667 748.473000000001 7961.71157894736 2490.73237304688 1291.5 3829.848 [M+K]+ 192.075 76 5 57 TRUE FALSE 1 score{0.9991}adduct{(M-2H+3Na)+}name{Benzeneacetic acid, .alpha.-ethyl-}labid{n00501} 0 1 1 Benzeneacetic acid, .alpha.-ethyl- - - - - - 0 - - 0 - -
M231T215 6.6613165054081 0.0196851872401137 0.025974025974026 0.0367538107641761 0.0457561617285921 0.888888888888889 0.638888888888889 1 1.04317582041153 Sc:Vv 0.198110228102357 0.0546284218020852 up 3254 M231T215 231.225072969503 231.221769383049 231.227063978508 215.0825 197.423 232.697 20 20 6835 2311.89 1203.98614285715 1316.03 1030.2 4787.81999999999 476.13 5868.6128 4715.1885 5316.32916666668 5096.30133333332 5263.425 5192.51400000001 4143.58769230769 2653.08359781901 7687.74476190476 25790.6376 2003.17117647059 2231.355 10285.2181818182 823.149090909091 2673.13934326172 1961.1279296875 12760.5692307692 2734.53038024902 19145.8891296387 17018.1857218424 [247][M+1]+ 69 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M231T230 0.29575999499599 0.00012192780815106 0.00216450216450216 0.000683598111793996 0.00565386624040257 1 1 1 1.00477807355527 Sc:Vv 0.282559651648867 0.218645299729195 down 3241 M231T230 231.137193601226 231.13558468975 231.138188857144 229.682 219.865 240.054 22 20 26982 26449.96 45508.3844210527 67890.6216666666 34424.6777222222 23041.604375 32976.1255555556 27651.108 18134.1604444444 30865.6457447725 31963.5259259259 25334.4527272727 12578.8404693604 24701.9463809524 32137.2957894737 19784.7427777778 6711.05372314453 51432.7625416667 14978.5529411765 6204.24 29719.6199999999 20631.2266666667 23422.7646315789 16452.8590823903 22060.7777777778 17401.6941833496 18352.3939344618 [M+H-H20]+ 248.143 123 8 251 TRUE FALSE 0 0 1 0 - - - - - - 8 (+)-cis-abscisic aldehyde;3β-hydroxycostunolide;(+)-heliannuol K;(-)-heliannuol E;parthenolide;heliannuol C;2,2,6,9-tetramethyl-3,6-dihydro-2H-1-benzoxocine-3,8-diol;1-deoxy-11-oxopentalenate CPD-692;CPD-16771;CPD-9888;CPD-9887;CPD-16766;CPD-9880;CPD-9882;CPD-13625 20 1,2-Dihydrosantonin;Parthenolide;Artabsin;Artemorin;Confertin;Damsin;Eupatolide;Ivalin;Micheliolide;Pseudoivalin;Quadrone;Santamarin;Tamaulipin;Tomentosin;Canellal;Dehydrongaione;Illudin;Abscisic;Atractylenolide;1-Deoxy-11-oxopentalenate C02771;C07609;C09301;C09345;C09378;C09386;C09440;C09488;C09507;C09534;C09537;C09544;C09556;C09562;C09626;C09660;C09687;C13455;C17887;C20400
M231T242 0.0198274965251804 6.8973887706538e-06 0.00216450216450216 9.87729595329801e-05 0.00565386624040257 1 1 1 2.05259782088027 Sc:Vv 0.093524838174731 0.0355451114974967 down 3236 M231T242 231.112470326293 231.111392558169 231.113025462344 241.565 231.106 250.53 29 26 472489 689064.393333332 545239.921384615 656712.809432432 2733715.98368 1445034.19428571 2312370.3232 814473.116458334 681187.810166667 670969.212478261 661757.826172414 624921.3308 588553.087652174 591937.267083333 637796.010611111 495343.361538462 162351.769130435 939973.034 1397280.70125 271936.361192307 861053.155083333 42480.8012499999 39721.0245238094 8636.84852380953 103754.6025 12286.0936842105 21616.8934782609 [M+NH4]+ 213.078 65 17 1014 TRUE FALSE 2 score{0.9383}adduct{(M+CH3CN+Na)+}name{3-Methoxytyramine}labid{S0134};score{0.9341}adduct{(M+CH3CN+H)+}name{1H-Indole-3-propanoic acid}labid{n00704} 0 1 2 3-Methoxytyramine;1H-Indole-3-propanoic acid HMDB00022;- Benzenoids;- C05587;- 554-52-9;- 1669;- 0 - - 3 Benzyl;Fenamic;Salicylanilide C12865;C13697;C18915
M231T280 0.154480064744926 0.00289350214752738 0.00216450216450216 0.00759520088155379 0.00565386624040257 1 1 1 1.52358005543642 Sc:Vv 0.607261940324359 0.12421343660598 down 3218 M231T280 230.980844307738 230.979191172008 230.983815699043 280.315 278.834 281.944 13 13 4101 8913.92895507812 3796.17233276367 5660.27402038574 5278.48725000001 5167.83079833984 7902.3193333333 10954.6909411765 6596.17961538464 2735.04166666667 3431.81171764027 2411.38333333331 5017.97150000002 3723.04090909092 2291.54208096591 8077.14916666668 2623.18000000001 8513.89875000002 4885.95530769231 2838.52162499999 8779.77447509766 4317.78514099121 315.469116210938 0 716.834838867188 332.776893028846 186.916442871094 [M+Na]+ 207.989 [M+Na]+ 207.989 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M231T293 0.0785421758035746 0.000637591756426447 0.00216450216450216 0.00234645472601544 0.00565386624040257 1 1 1 1.66775693176801 Sc:Vv 0.281238026193227 0.137806054665797 down 3250 M231T293 231.169416643017 231.1678211591 231.171591138746 292.949 291.252 294.413 20 20 2896 10062.3575384615 6207.76000000002 7791.96230769233 7500.56666666669 8011.72153846152 4890.43090909094 5100.82757142857 3621.9408 5226.84730769232 5091.70200000001 5945.07272727274 2574.6545714286 2972.83222222224 3835.39999999999 6691.83999999999 7061.87083333337 4710.70799999999 5138.41999999998 4329.58633333331 7930.08125000002 724.415147261186 1479.41699523926 1066.48218883168 189.319976806641 190.387900612571 181.336486816406 182 2 81 TRUE TRUE 1 score{0.9852}adduct{(M+H-2H2O)+}name{Desipramine}labid{n01170} 0 1 1 Desipramine HMDB15282 Organoheterocyclic compounds C06943 50-47-5 2995 0 - - 1 N-Heptanoylhomoserine C11844
M231T302 0.19539622238866 9.16077076113869e-05 0.00216450216450216 0.000555304498425409 0.00565386624040257 1 1 1 1.25298323064685 Sc:Vv 0.264549989204113 4.5982518146867e-09 down 3237 M231T302 231.112306941355 231.110969694777 231.113029901416 302.003 298.941 304.035 15 15 45263 61482.3295714285 65848.718 157470.596842105 91888.9468688965 61169.1482718331 68165.8035212925 42018.8149333332 45313.5877685547 57408.3400000001 77246.5993333334 80561.3079374999 53870.9773925781 46899.5390930176 49668.911263158 74967.8458333337 39749.8847272728 72865.2192631578 50728.9891270229 35535.4642287034 126231.0919375 14671.8911525181 6233.65874999995 11245.44 23366.2515211839 22415.6633333332 12659.12 [251][M]+ [M+H]+ 230.102 17 11 214 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 Pilocarpine;Aminocarb;4-Dimethylamino-L-phenylalanine;Benzyl;Fenamic;Salicylanilide C07474;C11071;C18619;C12865;C13697;C18915
M231T323 0.186199564199905 0.00241617323168221 0.00216450216450216 0.00660754288291717 0.00565386624040257 1 1 1 1.38779420676898 Sc:Vv 0.200844575424189 0.20074930613543 down 3215 M231T323 230.921584969601 230.919244859903 230.922305368115 322.934 321.813 327.225 13 13 4142 9462.37500000004 6653.10692307691 8404.3650625 8877.27723076923 6667.50881250003 9387.02925000007 7004.87257142857 6403.6364440918 3727.92599999999 5015.90545454543 5638.80923076924 4346.91758728027 6863.66070895725 5469.10134887695 2128.14666666667 5574.75123977661 3155.14027786255 4042.18078613281 1841.71534729004 3426.51156234741 3916.23560000001 874.291388617621 2345.00071716309 0 2296.43039321899 424.440000000001 93 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2,5-dichloro-trans-dienelactone CPD-10636 1 2,5-Dichloro-carboxymethylenebut-2-en-4-olide C12834
M231T325 0.260430932324767 0.00124747033619303 0.00216450216450216 0.00393731778325408 0.00565386624040257 1 1 1 1.20488746421081 Sc:Vv 0.178425457753663 2.51252552514737e-08 down 3216 M231T325 230.967329997311 230.964941248919 230.969418867422 325.062 309.027 328.046 14 13 1474 3175.47599999999 1346.75609090909 3124.205 1584.503 2098.43333333333 2544.19189453125 2053.76399999999 1135.934 1360.00169154576 1728.44966666666 1529.60107421875 1320.96 1403.71466666667 1521.84292602539 1936.09025355748 1714.30938720703 1175.40069580078 1826.56755719866 1468.21960449219 2238.79943847656 1798.6841343471 499.236999999998 313.627999999997 1444.93993123372 557.443777901786 1029.88382352941 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 Pb2+ PB+2 1 Lead C06696
M231T348 43.2261917657656 4.0744315096458e-07 0.00216450216450216 1.52073305583827e-05 0.00565386624040257 1 1 1 1.89407671425614 Sc:Vv 0.0541051792200017 2.85564537940641e-09 up 3224 M231T348 231.025790425336 231.024115269088 231.026650919833 348.156 347.059 351.766 15 15 48495 4776.35925292969 1197.68521052631 6421.22583007812 3508.13807116057 1840.4326171875 2168.53753662109 94858.1735999997 104726.6062 105436.165714286 99743.4341142857 94685.2116666663 105748.50585 98985.1857142859 103109.306 6272.68402099609 6355.26800994873 3457.61279296875 3985.40316495028 7615.02041015625 2761.88300628662 224235.539500001 186797.970526316 213799.680000001 58603.3958823529 259772.342727273 196680.32 [M+K]+ 192.063 72 12 46 TRUE FALSE 0 0 1 0 - - - - - - 2 L-quinate;2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone QUINATE;PENTAHYDROXYCYCLOHEXANONE 6 Quinate;2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone;Valiolone;2-epi-5-epi-Valiolone;5-epi-Valiolone;2-epi-Valiolone C00296;C01295;C12113;C17691;C17694;C21282
M231T387 0.217407832734011 0.000278093415248655 0.00216450216450216 0.00124744154257094 0.00565386624040257 1 1 1 1.30239094624352 Sc:Vv 0.173812242418548 0.11686090107757 down 3245 M231T387 231.14426169682 231.143340122229 231.145189351906 386.802 383.368 389.377 21 21 7200 51428.7596551723 25516.6032105263 29412.9363636364 45860.3347826087 47379.2727272727 39530.1370588237 20141.0522352941 24296.4877826087 21272.8958333333 20831.5514814815 18687.1000999999 18524.3914545454 12752.2348947369 16014.7058823529 7734.89125000001 8765.54619047622 14977.3443529412 12955.085875 8195.35309634001 19836.419 8170.69200000002 3174.89272727272 10410.1746665553 8721.44597833807 12331.0109572638 10523.4394256592 [M+Na]+ 208.16 73 4 47 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M231T448 0.012660571964589 7.21178656685784e-08 0.00216450216450216 5.61516388520183e-06 0.00565386624040257 1 1 1 2.19161726362872 Sc:Vv 0.200235045833057 0.190365288829597 down 3251 M231T448 231.169676521598 231.168506189894 231.170655527497 448.301 446.616 453.776 19 19 4998 39292.9639117647 28269.8389473684 49357.30905 21632.52 59197.4647 32758.3733333334 24703.18928 19118.2334583333 15854.5138181818 16237.5595652174 23041.76503125 17211.6180909091 12958.6919473684 18922.8081355932 14351.8356666667 20506.5659259259 32085.1494339623 4714.17351242592 11045.2840333333 33449.889825 221.995959051724 723.602985250539 454.310467950229 562.708165322581 461.98246547154 969.216687883649 153 3 36 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Heptanoylhomoserine C11844
M231T462 81.0743719331336 4.48666373558572e-07 0.00216450216450216 1.6331178185536e-05 0.00565386624040257 1 1 1 1.99124888090896 Sc:Vv 0.512473009867718 3.25901944291943e-08 up 3219 M231T462 230.980753067152 230.980281170464 230.989624991762 461.943 446.566 467.495 13 13 43020 2119.92009887695 1346.40411376953 2001.3311510588 2376.46362304688 2576.47539978027 1601.39466518826 2361.01666666668 149564.51648 136169.436714286 96621.7235000001 94698.8799999999 97651.0746086958 63399.1864285715 65482.5768947369 2242.41223947625 1715.3089006212 1861.36524883069 1859.61919202303 1511.99162212171 1141.56963147615 160173.694285715 206271.292857142 138811.422272727 151897.402705883 57230.9136774193 72536.6057142852 [249][M]+ [M+H]+ 229.975 [M+H-H20]+ 247.986 54 9 67 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M232T240 0.152517487616634 0.00103577786238291 0.00216450216450216 0.0034025259368639 0.00565386624040257 1 1 1 1.17386052521369 Sc:Vv 0.0147709215069129 0.00384824886561036 down 3269 M232T240 232.103702855218 232.102210009755 232.104051470053 239.8775 236.223 245.36 22 22 391292 323710.285111111 114817.989682284 935700.6648 409888.910583496 161017.326666667 373567.13316803 350679.542526315 335827.513421053 327977.58247619 330142.279090909 334378.785 327811.765 325762.248 326257.57455 730718.874428571 1918061.0025 137273.225384615 205627.824545966 544820.8425 92992.0150000003 25006.4847777778 44827.4515789473 129425.4298 39899.147047619 95374.6923809524 103209.572727273 [M+K]+ 193.147 65 16 373 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M232T303 0.18741896653996 0.0019373192409272 0.00216450216450216 0.00555538105258075 0.00565386624040257 1 1 1 1.35196584344169 Sc:Vv 0.50954761216848 0.0293091852740666 down 3262 M232T303 232.044970432623 232.042289709415 232.053067542296 303.164 298.941 322.883 25 22 5468 32034.7711 18539.056 18076.6245925926 32216.3190923077 24940.464 19455.9652941177 13873.7469565217 7748.06049999996 5547.46033333334 12187.6868777068 14543.991 16941.043 22115.234375 28673.0785599999 20897.0156818181 24707.934 12132.9518459154 28280.5763606557 28975.4826 9490.18125000003 11603.2175 4096.75130208333 1776.86099999999 17390.5872941177 6052.18675000001 16182.5694444444 [M+Na]+ 209.058 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M232T388 8.69335270077128 9.59570831050458e-05 0.00216450216450216 0.000575676391042424 0.00565386624040257 1 1 1 1.36618335521362 Sc:Vv 0.101824656244831 0.0113516307447091 up 3270 M232T388 232.11718659968 232.116593070807 232.117760778174 387.9295 385.049 390.037 26 26 78729 30757.9979999999 24735.4323333334 34229.8292857143 16154.1724374999 18925.2063750001 23217.8288888889 131422.44 157351.054631578 160686.589105263 173859.007 160076.730882353 160953.7205 182636.302631579 157291.786105263 34567.8513333334 24938.1824999999 33440.2014545455 28623.2799999999 12881.077 50781.7768421052 183156.525 177410.225263158 453936.594818182 179211.063857143 527910.632500001 346709.702347826 [252][M]+ [M+H-2H2O]+ 267.138 128 15 222 TRUE FALSE 1 score{0.9953}adduct{(M+H-H2O)+}name{Lys-Cys}labid{n01074} 0 1 1 Lys-Cys - Organic acids and derivatives - - - 0 - - 1 N-Hydroxy-IQ C20289
M232T461 16.8765655002145 0.000141557018518299 0.00216450216450216 0.000765188904238916 0.00565386624040257 1 1 1 1.67707501587181 Sc:Vv 0.606387016300725 7.07643189357356e-08 up 3260 M232T461 231.983596629189 231.982783728083 231.993885072845 460.894 444.776 468.178 14 14 5301 1230.52414285714 1316.79556992475 981.398106892904 1415.05853630515 1624.05337685033 1423.60897647633 493.727818181817 11065.6903225807 8975.84066666667 6260.29411764706 6072.52750000001 6507.55199999998 1935.20658874512 3940.88711764706 1826.26862928602 1183.74319637523 1087.52065321978 1972.57133314345 1495.49963378906 678.883480674342 8355.05439999997 18662.0210526316 10014.5152380952 8905.03750000002 3694.85315789474 6039.49499999996 [249][M+1]+ 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M233T296 0.176437999576692 0.000107574151453425 0.00216450216450216 0.000622728471583546 0.00565386624040257 1 1 1 1.20312594224749 Sc:Vv 0.148550504771378 0.0102754416254852 down 3295 M233T296 233.062719683391 233.061383842649 233.066829062143 295.816 293.243 324.933 33 26 31854 266102.812758621 89936.875 103738.512043478 69392.1078260868 144169.3544 175881.409166667 134070.286769231 112805.451 93201.0000000002 109046.781428572 107319.986785714 89101.7065714285 89191.304 81835.796190476 226233.325169231 89113.5731578949 186087.86175 196162.670818181 106046.5527 321921.5525 55664.4045714287 41910.4666666666 13374.1361071428 29759.1497142858 16390.34 25652.6367567568 [M+K]+ 194.099 53 14 52 TRUE FALSE 2 score{0.9071}adduct{(M+H-H2O)+}name{Gamma-Glutamylcysteine}labid{L0138};score{0.8149}adduct{(M+H-H2O)+}name{Glu-Cys}labid{n01079} 0 1 2 Gamma-Glutamylcysteine;Glu-Cys HMDB01049;- Organic acids and derivatives;Organic acids and derivatives C00669;- 636-58-8;- 123938;- 0 - - 0 - -
M233T358 0.0872640833226827 2.28879387936925e-09 0.00216450216450216 9.12418128663128e-07 0.00565386624040257 1 1 1 1.63448353711743 Sc:Vv 0.221361389293907 0.0512705761276298 down 3283 M233T358 232.921355551354 232.919228607943 232.922837839399 358.231 355.618 372.574 25 23 3142 19316.8740740741 15362.0088461538 13109.76 23592.8076923078 18190.4710344827 16480.52 14610.4684634146 10108.46625 7479.74347058825 7504.794 9547.14750000002 8642.32777777779 8635.6557368421 9421.78363636363 13566.1305263158 12555.1184761905 6371.24691666666 9546.45263157892 11997.4991666667 14307.7814545454 2234.75625 2668.74545454544 1330.78198242188 1957.06103515625 1519.17216796875 1872.64285714286 12 1 11 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M233T388 3.57798183717766 0.00211676852694085 0.00432900432900433 0.00596936151885924 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.01621479926014 Sc:Vv 0.107158115973654 0.0685658630944533 up 3307 M233T388 233.120661017238 233.112400610133 233.122334355607 387.72 385.113 397.641 22 21 11599 4326.95307692308 10912.8647111111 17454.2385365854 4844.65807142857 6624.41596984863 7779.43451118469 20316.0638888889 20772.7435 19464.0694117647 24714.7354999999 23480.8658823529 23066.9670588235 24920.6902941176 19347.795 4912.25500000001 8621.69783333333 10103.291015625 4891.04799999998 5999.83327907986 6909.64184615386 23004.4043404715 24844.9499999999 49729.6354499998 21111.7347058824 59998.2157894736 46875.0095 [252][M+1]+ 128 12 66 TRUE TRUE 0 0 1 0 - - - - - - 1 10-(methylthio)-2-oxodecanoate CPDQT-41 1 2-Oxo-10-methylthiodecanoic C17232
M233T508 4.04580816650135 0.00530424769055043 0.00216450216450216 0.0123238348483991 0.00565386624040257 1 1 1 1.12143389159893 Sc:Vv 0.305581155515274 0.260119546561364 up 3285 M233T508 232.9663985632 232.965609540478 232.969047762936 508.336 496.83 512.856 13 13 2050 1885.1109978171 340.677285714284 328.364 2030.05391693115 1784.83459472656 1865.28995648552 2926.36575000001 8197.21644444443 5728.22887500003 6311.47682608695 6497.81941666666 4897.48793538412 4571.89619064331 3790.45333333335 3400.76800537109 417.63645 2547.30352424173 2331.6 2818.22832892923 3120.91091388205 6532.07298278809 5781.29937744141 5349.89526315788 2527.23112499998 7907.1529090909 8538.95250000002 [M+K]+ 194.003 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M234T126 0.200236755789653 0.00560283727365378 0.00432900432900433 0.0129000734986825 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.02021573850959 Sc:Vv 0.279234055260584 9.14761904664413e-09 down 3335 M234T126 234.06956848859 234.068625912318 234.078594259169 125.686 107.427 135.788 22 21 30291 14829.462 53185.7945 73446.7375 178062.459047619 46316.1141433716 111627.646428571 64516.2010769231 54728.04925 50331.4933333332 57081.012631579 57374.9231052632 25437.6852050781 48474.063 28643.8465029399 58149.5922857143 52936.9285714286 151244.594943237 104840.205454545 58659.2465714286 64524.7993043478 37132.5333333333 20744.2614 15959.9223333333 19876.2464269823 35434.6166595745 13456.7466666667 138 15 171 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M234T215 0.118324403664155 0.000851207530065647 0.00216450216450216 0.00293307354366407 0.00565386624040257 1 1 1 1.2583723917592 Sc:Vv 0.109097291290236 0.108556771342413 down 3334 M234T215 234.075565644863 234.074840645774 234.079693722995 214.6975 198.576 231.938 26 23 13016 20539.4157142857 23607.74 56014.4014285714 16851.1622727273 79321.4265 11254.7314285714 30625.9365 26076.35555 30482.233173913 34598.9207272727 29803.2636363636 26956.2094285714 25340.5858695652 30479.9741666667 55629.8207307692 49290.41304 52995.0563636364 26952.2973913044 9877.1390909091 94253.3620434782 3929.472 6085.63787841797 5375.40679931641 4342.14615384616 4706.1931 6630.02505874634 [M+H-H20]+ 251.081 69 18 92 TRUE FALSE 0 0 1 0 - - - - - - 1 N-benzoyl-L-glutamate CPD-11846 1 N-Feruloylglycine C02564
M234T232 0.122017902840145 0.00143193092987853 0.00432900432900433 0.00437391840545125 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.3744373893708 Sc:Vv 0.652519374425525 4.58867009769979e-08 down 3326 M234T232 233.955388941551 233.95387721611 233.956463943677 231.938 228.488 233.777 15 15 3679 11634.4654285714 3272.64 9934.55306666667 3916.13154545455 6033.6675 1235.52400000001 4471.0325 2162.048 1407.81900000001 2442.78228571428 2386.2398 942.917142857144 1440.23454545454 155.625006781684 563.755000000002 434.988842434353 432.562671661377 598.366932678223 2526.98742857143 427.864450073242 249.644065163352 0 401.924584960937 482.475624932183 87.3437713623047 458.873890269886 200 2 161 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M234T258 0.0801172793302783 0.000273227728719557 0.00216450216450216 0.00123161880208386 0.00565386624040257 1 1 1 1.46838250121223 Sc:Vv 0.102164417272774 0.0486773775738797 down 3344 M234T258 234.096487912718 234.0957344781 234.109714896132 258.4275 244.89 261.306 26 26 29283 66267.45 55494.3393846154 33093.6968205128 155404.851578947 127514.718297297 91570.1445312499 110254.277933333 98719.1121951219 108230.508125 90954.8676923079 93723.2804444443 82024.3988709676 85527.36 84020.6869090909 171130.069090909 118929.904758621 189006.616272727 269637.100451613 275850.792259259 214346.2986 21938.1998000001 14776.37 2344.46272222222 8807.015 1758 6703.375 [257][M]+ [M+K]+ 195.132 [M+H-H20]+ 251.102 63 12 150 TRUE FALSE 0 0 1 0 - - - - - - 2 2,6-dihydroxypseudooxynicotine;sn-glycero-3-phosphoethanolamine CPD-113;L-1-GLYCEROPHOSPHORYLETHANOL-AMINE 1 cis-(Homo)3-aconitate C20582
M234T26 0.0944641629361946 7.54543188444833e-05 0.00216450216450216 0.000481636069898481 0.00565386624040257 1 1 1 1.51668118689585 Sc:Vv 0.167239552019641 0.158967284964698 down 3325 M234T26 233.955350636867 233.953944978606 233.956819521912 26.342 25.704 28.599 17 17 1199 2589.02325 561.438 1348.16945454545 1345.6905 1816.32 533.3325 1292.35885714286 787.163571428572 845.212 969.204 772.355 889.919090909091 979.1 1004.6375 1023.15571428571 1181.1961 277.756278991699 302.737380981445 1086.36666666667 607.56827218192 138.742964608329 214.674522399902 178.126100812639 209.206024987357 123.018028259277 220.797738075256 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M234T316 0.24672271695955 0.00375225212278925 0.00216450216450216 0.00934644665415957 0.00565386624040257 1 1 1 1.17283657296473 Sc:Vv 0.341165570296088 0.217098632389613 down 3332 M234T316 234.056664203463 234.050280322727 234.059584175407 315.5815 305.963 319.957 16 15 8761 26177.429090909 8186.73298292894 7922.14500000004 9141.18249999998 14286.8733333334 10981.4293494591 9462.96000000005 9180.0239445613 10921.5233764648 4274.89999999998 7479.95708333329 5687.534875 7246.08291666666 12810.6758753459 13655.0916137695 14762.812210083 7334.03499999998 8429.51600646973 6362.40563636363 5470.65454545454 11847.751549354 1451.54799999998 5478.3327730619 11522.455 5988.33984375 3396.42916666667 [M+H-H20]+ 251.066 36 8 181 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M234T397 0.0460606255615272 3.78992846470389e-05 0.00216450216450216 0.00030619108876256 0.00565386624040257 1 1 1 1.7753407781378 Sc:Vv 0.343978047346825 0.288132750482663 down 3340 M234T397 234.096677672752 234.095929785743 234.097853356231 397.101 394.971 406.862 27 19 37441 218239.587 142508.50625 173845.102857143 569325.9715 219090.264736842 115171.231714285 151538.367473684 81461.9614707545 72889.8993529412 76587.9360000002 139946.60378125 70749.7267647062 70974.705882353 125255.801111111 280120.225196262 47390.3531249999 56699.1907894736 168938.725058824 115529.613588235 124385.848888889 16178.5696806066 15939.4611663818 16623.9552019905 16027.6549926758 15464.5050726997 21809.866414388 [256][M]+ [M+H-2H2O]+ 269.108 18 16 167 TRUE FALSE 0 0 1 0 - - - - - - 2 2,6-dihydroxypseudooxynicotine;sn-glycero-3-phosphoethanolamine CPD-113;L-1-GLYCEROPHOSPHORYLETHANOL-AMINE 1 cis-(Homo)3-aconitate C20582
M234T417 0.272524634671539 2.64969300622845e-06 0.00216450216450216 5.34764507862171e-05 0.00565386624040257 1 1 1 1.10348927779727 Sc:Vv 0.241983571383356 0.204108556130146 down 3339 M234T417 234.096548501381 234.095900778688 234.097537008615 417.365 408.327 422.008 25 23 29218 143889.456411765 91072.6911111109 127052.547368421 153299.206726074 161189.801111111 93861.308166667 95051.8258333334 170587.392914894 167900.889375 150184.490076923 103836.587069702 116887.821230769 106976.436153846 101706.870416666 80102.5685119629 92605.2399999999 52429.2912 181356.530526316 127856.570631579 127289.857083333 41724.2206896552 26776.92 31772.4778799999 47746.6586216216 46243.693939394 40107.7572307693 [255][M]+ [M+H-H20]+ 251.101 14 9 199 TRUE FALSE 0 0 1 0 - - - - - - 2 2,6-dihydroxypseudooxynicotine;sn-glycero-3-phosphoethanolamine CPD-113;L-1-GLYCEROPHOSPHORYLETHANOL-AMINE 1 cis-(Homo)3-aconitate C20582
M234T479 9.95763612583203 4.52641684907559e-05 0.00216450216450216 0.000343114654381571 0.00565386624040257 1 1 1 1.31526701208316 Sc:Vv 0.681841905382605 2.77643790987763e-08 up 3328 M234T479 234.008996051739 234.000601130661 234.011269429026 478.788 462.291 490.007 22 20 4593 5922.71214948382 2332.57378060477 1066.90727272727 1476.0915 6025.37560708182 4394.69999999999 2269.87414285713 16409.3686842105 27870.507 25755.8355 26969.432 44008.9300588235 61166.5679189189 12442.1560714286 3907.93333333333 1589.92991588962 2251.98246882512 3760.81391304349 1706.40722222222 4559.90087280273 56881.134038961 61185.8290909091 30921.308 20057.0787222223 24715.8075588235 45005.5814 [M+3Na-2H]+ 167.048 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M234T54 0.156708607130596 0.000990993283999501 0.00865800865800866 0.00328755870202656 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.27625857950082 Sc:Vv 0.21267391503191 0.0658620175043506 down 3329 M234T54 234.023599542533 234.01416542379 234.02598283234 53.625 40.048 58.594 21 18 5777 1545.10189533234 4448.71165 4543.63823529412 8631.89769230769 6006.3045 5929.4664 2934.5536875 3120.5804516129 3971.97728571429 2575.87266666667 2639.35641666667 3877.94813333333 3270.12 2042.28 5008.14105263158 21441.346875 1702.78708648682 3030.72272727273 1268.88 1652.449 292.372736150568 780.933936527797 1347.87666239057 860.272693634033 0 586.840867614746 [M+3Na-2H]+ 167.068 24 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 2,4-Diamino-6-nitrotoluene;2,6-Diamino-4-nitrotoluene C16396;C16397
M235T366 0.216351313494541 0.0108300756297475 0.0151515151515152 0.0222337276171415 0.0286669397548059 0.916666666666667 0.679861111111111 1 1.02925922999504 Sc:Vv 0.120665040866417 0.103353085577685 down 3368 M235T366 235.045018805559 235.042834964207 235.04560299797 365.7695 364.103 367.699 24 24 58124 10415.3394241333 42918.86115 24250.8800000001 81424.2155555558 31747.6025 15958.567 19809.9954 19305.3046666666 21197.7571764706 18449.3373636364 22844.19 22073.1900000001 18152.3573000001 24214.0034285715 80009.7099999999 231676.1755 50045.688 36602.4123076923 131743.459375001 12071.7 13302.495 29483.4814285714 1729.92 4940.8203125 2480.84200000001 15030.7781818182 3 7 9 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M235T40 4.92240529280766 0.00227912587117654 0.00216450216450216 0.00632277961623979 0.00565386624040257 1 1 1 1.29986786401723 Sc:Vv 0.196889538327811 0.197189234271838 up 3375 M235T40 235.095628502337 235.091602177838 235.099052721063 39.746 37.755 66.342 26 24 9758 7872.26351219512 13418.1114842788 1337.32 2819.46666666667 2773.00529411765 6169.60923809524 13439.815 14179.8348214286 21920.3825454545 12923.1025 17076.8266666667 17069.0112592593 13656.9664 15432.3 3982.63642857143 14186.0488732656 10134.7380952381 5286.68875 2254.31325 5818.46117647059 56241.7300384615 59597.3933114754 34877.4580909091 30235.3851428571 20055.4293333333 30883.9773461538 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 7-deoxyloganetin CPD-16439 6 1'-Acetoxychavicol;Coixinden;7-Deoxyloganetin;Chrysoidine;MeIQ;Coryneine C10426;C17917;C20790;C14617;C19254;C17486
M236T162 0.32426816109793 0.00114491775372453 0.00432900432900433 0.00368687976733477 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.07314449905376 Sc:Vv 0.278735417849925 0.153952235403277 down 3412 M236T162 236.121281561869 236.112460727524 236.123183369407 161.67 156.69 178.481 25 25 4539 20802.3369230769 12592.2121818182 22134.8507142857 18956.4710930232 10708.68924 20412.94 15535.9204 9605.54873333331 11347.119 12816.8886486486 8557.95461538462 5719.32177777779 9387.04063157894 12764.6666666667 10196.914 6286.575 6551.40789473685 5796.63499999999 7012.91907692307 6484.57371428571 8385.95221052633 7238.43675093217 13069.3922173913 5094.72740000002 21189.1068387097 8368.66537500001 [261][M+1]+ 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M236T231 0.026150531978081 5.29576748693491e-05 0.00216450216450216 0.000380111955701427 0.00565386624040257 1 1 1 1.97211704963229 Sc:Vv 0.176155544894598 2.71950330172558e-08 down 3408 M236T231 236.094342957171 236.09056394088 236.095411428663 231.0035 212.65 245.36 30 25 60026 150131.552888889 172475.953675 170928.264 387443.823333333 710144.410638298 215182.123578947 166581.975 127733.952761905 134944.1445 137426.21024 160297.844666667 169146.764470588 145784.689709091 205610.537 88593.7790769231 91381.9947804878 161931.247741935 74032.8152173913 81476.1890322581 61648.474 12553.7115 13693.0878688525 9425.17145169166 8702.99411764707 950.204000000001 6252.04434782609 [265][M]+ [M+K]+ 197.13 146 16 97 TRUE FALSE 0 0 1 0 - - - - - - 1 2-(2'-methylthio)butylmaleate CPD-19478 2 Simetryn;Desmetryn C14457;C19100
M236T303 0.133409755441802 0.000633732341353143 0.00216450216450216 0.00233567120291188 0.00565386624040257 1 1 1 1.58964133941577 Sc:Vv 0.735224936096944 0.0818191416903304 down 3397 M236T303 236.02253919187 236.021914216805 236.022942616669 303.234 300.192 306.785 26 26 193181 701351.063217393 539665.606833333 313989.298518518 448168.685000001 713902.113 725486.174833334 1187902.27990909 980496.506727273 418404.351521739 267427.473090909 215541.95 504236.39690909 478497.509217391 50526.4943720931 404383.694727272 447140.232 468836.7242 491226.631772728 543117.999863636 410219.121260869 477601.57925 66697.517 21179.9429411764 56228.2709090911 15621.6540526316 26312.1604117647 [262][M]+ [M+K]+ 197.058 17 21 813 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 5-Sulfosalicylate C16199
M236T364 21.0603821326971 1.81072507161822e-05 0.00216450216450216 0.000183207355137826 0.00565386624040257 1 1 1 1.54798949356713 Sc:Vv 0.0629366138719563 0.0106464062356206 up 3404 M236T364 236.078987483882 236.078140806424 236.079807292044 364.373 362.123 368.504 26 26 411274 41486.7257142857 16215.7657142857 57831.02 29266.1470588236 39355.6771428571 25777.7889999999 509373.095714287 579934.928999999 565102.495590908 573721.638095237 564420.514285713 576529.12 596948.824428571 594430.2 44814.2231818181 50300.5007999999 18901.08 13202.181 23148.2856 20655.3741 2552396.57268182 1172606.36952381 297967.54 523711.829333334 693816.52242857 1032250.71190476 [264][M]+ [M+K]+ 197.116 70 16 268 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Nitrilacarb C18954
M236T412_2 6.27081367569629 0.00116034356781056 0.00216450216450216 0.00372228085313745 0.00565386624040257 1 1 1 1.38022457904743 Sc:Vv 0.131419016871207 4.23553312142884e-09 up 3417 M236T412_2 236.148610386837 236.148044716985 236.149500278013 411.5645 409.557 414.119 18 18 31593 6185.54658333335 18027.5841346154 17905.85609375 27319.5715526316 19984.1973313552 65389.10976 78100.5631304348 89698.8670666665 95046.4750399997 90551.71125 87182.6139130435 97945.2833333335 85875.3834999998 113165.661142857 16195.3505859375 17836.0422770182 18900.0015258789 20153.5951538086 15076.1103560836 19616.8866342398 188155.149 194975.687666667 242270.21 212400.181538461 257838.247806451 227365.12 [M+Na]+ 213.163 111 11 97 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M237T278 0.0595668833881501 0.000333147725575437 0.00216450216450216 0.00143001745512611 0.00565386624040257 1 1 1 1.81014178593172 Sc:Vv 0.685319833857886 0.244381829147708 down 3426 M237T278 237.008601189386 237.006964548749 237.011395976792 277.7835 274.51 294.451 18 17 7860 40116.3558181819 7114.55010000001 10881.1846153846 23000.2015625 24547.7687179487 20984.6729411764 3490.67949999996 5787.30736340974 4464.57158406575 5392.16304096423 7080.51704487048 7836.76354999999 19876.9996119403 15726.0566666667 20535.2904761904 10490.9014444445 3832.98611111111 20221.8735 19484.0747619047 18810.9246315789 3241.76324462891 2031.83817915483 900.73485266644 10435.8703846154 536.818168308424 5700.80720000001 [M+Na]+ 214.017 45 10 17 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Niridazole C19268
M237T302 0.222627065231714 0.00059817262093308 0.00216450216450216 0.00224400622345572 0.00565386624040257 1 1 1 1.28008383234679 Sc:Vv 0.272529894707715 0.119902886327192 down 3441 M237T302 237.119989140235 237.11514388716 237.121439738923 301.946 298.301 308.662 25 24 7177 16381.3813333333 30392.4800000001 20505.6064000001 29302.2207058824 26339.8745882352 26834.4451666667 11126.72 10498.9547142857 10412.3933333334 8619.01692307695 12312.525 17732.6223157894 15641.274 16675.4110526315 16174.8988235294 16434.9868421053 26462.7201176471 21648.3840000001 16904.3058333334 15647.45 19798.7589285714 3901.1318181818 4176.89999999999 6716.13499999995 12041.6637857143 11831.3875732422 17 4 106 TRUE TRUE 1 score{0.9499}adduct{(M+H)+}name{Phe-Ala}labid{n01001} 0 1 1 Phe-Ala - Organic acids and derivatives - - - 1 dethiobiotin DETHIOBIOTIN 2 Dethiobiotin;1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol C01909;C04673
M237T304 0.158094781739913 0.0028515401141284 0.00216450216450216 0.007511888219092 0.00565386624040257 1 1 1 1.49044604132937 Sc:Vv 0.666785372485397 0.0607275798245432 down 3427 M237T304 237.025806815915 237.022058248569 237.026669529434 303.6085 302.006 318.374 24 23 18113 76822.9671000001 66043.485 34667.28324 55756.2200000001 79553.1847619047 76096.7128571427 119510.061727273 104006.323772727 46534.212 30448.7526666667 22358.76125 57557.1500714285 59594.431939394 9618.07384615383 48892.947 66207.9994354248 57554.5077499999 61293.9458636363 62246.2834807693 43620.9968333333 54437.7502631578 7817.2559375 1873.87428571429 7588.98352941177 8409.79010881696 12273.8251459031 [262][M+1]+ 17 4 110 TRUE TRUE 0 0 1 0 - - - - - - 1 mimosine MIMOSINE 3 L-Mimosine;Clavaminic;4-Nitrophenyl C04771;C06660;C03360
M237T33 3.36751479608493 0.000336919404712942 0.00216450216450216 0.00144252055397307 0.00565386624040257 1 1 1 1.06682147240362 Sc:Vv 0.189205557629476 0.191281432308681 up 3445 M237T33 237.147735274045 237.145786894917 237.14934221302 32.534 30.444 43.919 30 26 10451 9574.49067567568 7830.6228 16829.8749487179 5225.5489375 11217.9415714286 5192.265625 32748.7828947368 24319.6683783784 24801.3176315789 16749.44 32661.584 26928.8189189189 28228.7172972973 27487.0999736842 13792.5391470588 7036.7766 10490.1013636364 9740.445 6048.14764705882 6232.3914375 61528.0988611111 33488.75425 44789.3793103448 47122.8433684211 38445.4063157895 38029.68 [M+H-H20]+ 254.163 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M237T365 7.16298362326105 0.000226533515237414 0.00216450216450216 0.00107560495890749 0.00565386624040257 1 1 1 1.2245903174624 Sc:Vv 0.0910951207496358 0.0659856506182246 up 3437 M237T365 237.082087176198 237.080879405361 237.083318614356 364.5125 362.181 368.504 18 18 43003 4342.18530000001 13844.7910430908 7801.60994736841 12100.3886474609 12403.6346435547 12212.7202880859 55818.2990909092 67522.6684999999 55281.6238095237 62884.0499999999 61212.1799999998 62913.3022727273 63239.1129047619 69597.8533333334 5382.00666666668 27143.9218617315 3132.17000000001 22367.8171386719 13515.4059709821 10030.4855169999 267865.962409091 124931.892380953 38153.3183333333 55139.461818182 79953.9235714283 112073.976666667 [264][M+1]+ 70 1 58 TRUE TRUE 0 0 1 0 - - - - - - 2 O-citryl-ethanolamine;DL -α-difluoromethyllysine CPD-12577;CPD-7990 0 - -
M237T409 0.250249670073506 0.00020981382367436 0.00216450216450216 0.00101597245672959 0.00565386624040257 1 1 1 1.13830650921666 Sc:Vv 0.231009005408671 0.226821103586521 down 3439 M237T409 237.086197960376 237.0849185554 237.087633393257 409.492 406.201 417.221 21 20 6493 23209.6 10732.4836363636 14743.0391111111 30213.9119999999 40209.6981428572 20513.571882353 10099.9040625 18978.5536666667 18306.8554117648 16376.4489473684 22373.247027027 14111.5333333333 19437.1523809524 20106.1210526316 16510.72 24281.721 16794.1542857143 17890.9561904762 24546.4842105263 15443.4014736842 7824.21413803101 6766.01551437378 7002.82518005371 8667.94910888672 10167.6953887939 12476.3610480813 [M+K]+ 198.123 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 hercynine CPD-15280 1 Hercynine C05575
M238T27 0.0297691325706528 1.72663952389316e-05 0.00216450216450216 0.000177138751155427 0.00565386624040257 1 1 1 1.9293784048077 Sc:Vv 0.313359620862312 1.04955807349549e-08 down 3453 M238T27 237.949115361263 237.947099599773 237.951634441052 26.82 25.752 29.329 13 13 3446 2544.34693908691 776.34 3578.80029296875 496.276344299316 902.22 420.228 510.108666666667 548.548875 658.664625 562.654142857143 423.8 407.468 928.406857142857 812.97375 5167.26564025879 607.090003013611 277.251128196716 503.816696166992 416.514 650.149142857143 502.057190259298 122.571767807007 81.8378925323486 50.9678236643473 102.673456827799 147.979333877563 [M+Na]+ 214.963 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M238T300 0.335881249971727 0.00993746655250902 0.00216450216450216 0.0206736947967091 0.00565386624040257 1 1 1 1.0425728575561 Sc:Vv 0.21029204973242 0.0464933937058481 down 3478 M238T300 238.190182513333 238.188597295312 238.193482655127 299.898 296.632 304.496 21 21 2734 7195.10750000004 10318.9376842105 10723.7404785156 7945.50476923073 7262.32137499998 8949.02400000004 5684.31882352941 6122.12327272727 8031.56914285713 8121.653375 6777.07153846154 4639.35371428572 5341.19142857143 7658.245 5660.3215310233 7633.06438461539 6924.28956095378 5124.41558619908 6476.70600000002 9744.64615384619 5489.24417647057 5171.365125 5298.80555555555 877.74169921875 6297.6514285714 3245.619375 202 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Prilocaine C07531
M238T302 0.187964439977582 0.00750653261016705 0.00432900432900433 0.0164377544976223 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.08364736278533 Sc:Vv 0.450926804854325 4.01038515594515e-08 down 3473 M238T302 238.122964854607 238.115418796879 238.126526529259 301.8845 287.302 304.725 14 13 6493 19420.8458760579 5507.15 3730.99749999999 3349.18750000002 3503.22541666667 5891.7577681108 1867.5392 4420.25608825684 3734.1576 4804.36649068197 4058.80036232688 1252.87714285714 5826.71535145153 2210.48071428572 2414.02980000001 5712.98034113104 1994.2575 1369.20359999999 2937.58499999999 2210.4936 4509.09992564808 2613.37190662731 2566.36055686257 5546.29961325906 5116.93307495117 7444.90307362874 [M+Na]+ 215.131 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M238T307_1 0.305030752743678 0.00313845426648115 0.00865800865800866 0.00810072597387901 0.0176845392272772 0.944444444444444 0.735416666666667 1 1.04449558858342 Sc:Vv 0.467268050462804 0.185442788972289 down 3449 M238T307_1 237.562868379246 237.552601298172 237.566275805226 307.4825 301.152 316.771 18 16 2392 3445.03535970052 5100.85315384618 2090.80391623757 6253.10307692309 5561.90975 6795.57600000004 2847.10237499999 1471.228 2286.43054199219 2227.13293457031 2671.15636363637 2494.73 3685.67263636364 5781.31022222224 4316.54820112749 3006.16384055398 2990.17005157471 4840.55938720703 5843.44482421875 1538.81649999999 5966.26387500001 1293.33335876465 5683.61 3306.65725000001 1908.98477777777 3166.30384615385 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M238T409 0.175658947375224 0.00031301013422344 0.00216450216450216 0.00136450135263811 0.00565386624040257 1 1 1 1.22486176607044 Sc:Vv 0.118407793288722 0.0840388940385252 down 3465 M238T409 238.070533167264 238.069682213873 238.071433582077 409.385 404.758 421.072 25 24 14444 45601.1225 17083.6877777778 18568.1256521739 67214.0095 63857.4047368422 42237.585 37588.9064727273 33312.4451578949 38593.1184210526 33535.7244444444 40405.9710526316 37007.4935000001 46262.0592 40560.165 43580.9490000001 59436.7249999999 38295.04 37995.4184210528 54195.1921052632 54064.6270571429 15026.1924324324 15006.45625 7116.14798153148 3611.57916666666 12275.5491943359 13103.7873015873 [270][M]+ [M+H]+ 237.06 16 2 91 TRUE TRUE 1 score{0.8732}adduct{(M+CH3COO+2H)+}name{N-Formylmethionine}labid{S0097} 0 1 1 N-Formylmethionine - Organic acids and derivatives C03145 - - 1 kinetin CPD-4609 7 Succinylproline;Kinetin;(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;Purpurogallin;(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate;3,6,8-Trihydroxy-2-naphthoate C11711;C08272;C01275;C09964;C16149;C16214;C21320
M238T412 0.12397551441057 1.06214227175852e-05 0.00216450216450216 0.000129539488475777 0.00565386624040257 1 1 1 1.50808404665768 Sc:Vv 0.32650479415241 2.50686974059171e-08 down 3471 M238T412 238.117839151592 238.107557576255 238.119103303374 412.2965 393.387 428.074 30 24 35318 269650.804615385 63403.3189285715 120971.346466667 205508.2476 148940.96168 141171.71 47822.9515625 121595.584285714 146974.242217391 100902.611305555 91658.2466666668 159871.930344828 97057.8513793102 97634.2333333335 38652.1044 47406.2796428572 57056.8336896551 34741.5416666666 46378.000125 68565.8667142857 30522.0992162162 12618.5616428572 7042.2195 26879.2174393939 17112.4758887658 17980.325480957 [271][M]+ [M+Na]+ 215.133 55 13 270 TRUE FALSE 0 0 1 0 - - - - - - 2 O-succinyl-L-homoserine;N-hydroxy-L-tryptophan O-SUCCINYL-L-HOMOSERINE;CPD-13026 4 5-Hydroxy-L-tryptophan;5-Hydroxytryptophan;Jasminine;N-Hydroxy-L-tryptophan C00643;C01017;C09985;C19716
M238T455 0.16672145734288 0.000503784183542951 0.00216450216450216 0.00195671973766583 0.00565386624040257 1 1 1 1.22909601293494 Sc:Vv 0.34647358805121 4.14276973546995e-08 down 3472 M238T455 238.117819196302 238.117179394182 238.127135567377 454.62 440.775 472.922 27 18 14362 171778.675170731 24094.8657662528 85070.8224390244 74976.1571999999 69841.698888889 164644.356923077 20292.764 67573.5560238095 62567.0400909093 63595.4017222224 77253.5953461539 89056.8315789475 52995.5602631578 47238.5099999999 13217.5904918852 14853.4156116304 18719.6433076404 15640.8106430054 26487.33 21320.6352220618 18723.2888888889 11157.5888888889 12218.0373760023 4457.07818181819 5832.153 10421.5825866699 [M+H]+ 237.109 29 6 116 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M238T478 4.1375978809302 6.10885659072089e-05 0.00216450216450216 0.000417083780122564 0.00565386624040257 1 1 1 1.07963233286923 Sc:Vv 0.505268076618883 0.0303490498151455 up 3459 M238T478 238.01887331793 238.018205942826 238.01978717346 477.993 460.282 490.98 29 25 5716 19663.9968 10255.6128 17085.499323527 6714.4638 25388.55 22860.5307333334 67477.1887234042 39168.3365483871 29590.5422727272 33196.03 34436.49664 93888.274021978 44087.641923077 24771.3803793104 27902.9208181817 10745.7832258065 6983.00947368421 24624.2797297297 19682.9363888889 25232.33496 62508.5059500001 57681.6830526316 30224.3433333334 31294.9955454546 44582.0039090909 56491.3076595745 [M+H-2H2O]+ 273.031 120 2 102 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M239T301 0.272636686781303 0.00248434422191127 0.00432900432900433 0.00675964707637371 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.06096318370303 Sc:Vv 0.756137282951445 1.94513342887474e-08 down 3483 M239T301 238.997675207492 238.996545476463 238.998537356905 301.391 296.666 308.086 31 22 21003 76695.0055172414 49695.8881249999 22765.1914285714 29590.266 29844.153181818 29440.6119333334 123400.6285 36917.3035000001 20486.6446153846 26539.9623529411 35843.9388387097 34901.1917647057 56478.1473214286 17019.383730681 21254.5714285715 34887.4868181819 28617.7007499999 30600.49 57523.1073461539 21514.2933333333 42230.5422 7740.28315789472 7307.33523161515 15148.6465076265 11400.8657929794 4061.5344 [M+H]+ 237.997 17 7 101 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 2,6-Dichloro-4'-biphenylol;2,5-Dichloro-4'-biphenylol;2-Hydroxy-3,5-dichlorobiphenyl;4-Hydroxy-3,5-dichlorobiphenyl;2',5'-Dichloro-3-biphenylol;2',5'-Dichloro-2-biphenylol C14192;C14193;C14370;C14371;C14734;C14736
M239T319 4.96724095046784 0.00236515077695972 0.00216450216450216 0.00649412498092848 0.00565386624040257 1 1 1 1.18308302071376 Sc:Vv 0.353674686883792 0.253637838290551 up 3500 M239T319 239.10213074643 239.091202174649 239.104593291032 318.807 310.976 320.787 15 15 15419 6899.64084879557 8411.23303222656 2218.26000000001 7256.91550118583 7151.70740182059 3367.26940000001 3623.29352631579 10279.5200113932 6120.07400000001 12644.1346153846 13606.8353846154 12812.9934264706 9907.86379394531 10383.1115 13747.6326555525 18469.4822068965 12450.4781341553 9861.77433894231 9232.61117553711 8270.58216639927 10270.3071428572 17710.4131578948 41792.2481071429 9329.66222222219 40081.6437500001 31640.8277777778 [M+Na]+ 216.118 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M239T326 0.195575655929833 0.000180000454698394 0.00216450216450216 0.000905547858745836 0.00565386624040257 1 1 1 1.35704056718625 Sc:Vv 0.0922135678532897 3.73222872166831e-09 down 3480 M239T326 238.971198709384 238.970452926099 238.97181624897 326.192 319.852 333.882 26 25 34253 131590.680473684 89577.2964705886 147739.887473684 92996.1467647057 90575.4070588232 63970.6703999999 69252.3358125 59659.5253333331 55705.5266666665 58235.7599999998 55860.87 47542.0051333332 58690.4340000003 58562.9999999998 62788.4136 63518.0044 37196.020125 60145.3668749998 55511.0487333333 82487.7553333335 50793.3839999999 37571.9968421052 10900.5237182617 49060.0908518518 21522.5200000001 25992.7043529412 [272][M]+ [M+H]+ 237.964 47 20 17 TRUE FALSE 0 0 1 0 - - - - - - 1 D-erythrose 4-phosphate ERYTHROSE-4P 7 Sevoflurane;D-Erythrose;D-Threose;Erythrulose;D-Erythrulose;D-Erythrulose;L-Erythrulose C07520;C00279;C03109;C03394;C03604;C21285;C21286
M239T37_2 6.46241683227078 0.00113376030792407 0.00865800865800866 0.00365896786721473 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.40210095886746 Sc:Vv 0.804422664482804 6.45027135848573e-08 up 3513 M239T37_2 239.198580145158 239.195987841072 239.201901653509 36.785 29.638 48.966 26 23 5984 4182.08424242424 7432.28828571429 4031.48333333333 2161.44 18997.225546875 2688.2625 8297.58496666667 18516.122133255 4474.6815 3006.28125 6271.76423076923 20190.745937705 4076.77445454545 3409.55472 6579.879 3283.4408 2459.359 3808.20705882353 3914.37941176471 3859.73641176471 10597.7283287671 9623.32676666667 5386.15926315789 11281.3495813954 10744.4532653061 2713.865 [M+H-2H2O]+ 274.22 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M239T391 2.71547984032858 0.0135846059585637 0.00216450216450216 0.0268382141244889 0.00565386624040257 1 1 1 1.01122139751915 Sc:Vv 0.254948138642531 0.165827505549057 up 3482 M239T391 238.989489279209 238.987317460031 238.991955508307 391.3945 384.876 392.991 14 14 2392 1841.20444444445 4033.64507092928 662.256000000002 3022.18013513513 5552.68768310547 4239.86665344238 5526.11583333332 3170.02871428569 5325.88434801604 5468.03643798828 4407.45894736842 6348.35256788466 5015.68720499675 2786.93929166667 5107.41652173914 10017.4152173913 4175.40918646918 5806.90343899197 4794.00430297852 2898.10666666667 10022.1850625 9438.7957894737 5774.48387096773 8846.79549999999 6973.44789473685 7394.42817957261 [266][M+2]+ 26 9 101 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Salithion C18981
M239T451 0.164312780189499 5.92855033894371e-05 0.00216450216450216 0.000409529766950419 0.00565386624040257 1 1 1 1.40157114460568 Sc:Vv 0.244889949749876 0.247861388202527 down 3509 M239T451 239.138646071363 239.137456346285 239.148294481343 450.8785 430.184 462.764 24 23 13948 73857.2160769229 28474.45 115070.84 81602.8053445255 87860.121375 77166.7200000002 20262.4953333334 53395.8402173912 47365.5351578947 47399.3374285715 44176.6399999999 42497.2535789475 55652.5691525424 46051.4036181819 23485.6470588235 28833.5487500001 27228.1477272727 21278.0506666666 39665.6891666667 33608.8103894685 32092.7430434782 29279.269375 21492.6777886285 7893.78333333332 13077.825 15851.108076923 [273][M]+ 29 12 67 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Atractylone;Furanodiene;Metaxalone;Carbofuran C16919;C16959;C07934;C14291
M239T58 0.19944551437759 7.26006612909195e-06 0.00216450216450216 0.000101736111418038 0.00565386624040257 1 1 1 1.30496760220587 Sc:Vv 0.441373923321683 0.122544700730822 down 3507 M239T58 239.148392778238 239.147939177646 239.148951938752 57.5275 54.238 62.307 26 26 8885 74942.5739545454 58375.4616666666 101243.77516129 61207.0111111111 101853.506353846 54527.5021111111 55690.2276451613 59594.5072058824 108702.567447368 107320.906680556 56440.1915 26867.7676470588 51491.5993571428 100784.495277778 58597.0331 39568.7774166667 59750.8609677419 44501.9274090909 50176.9875 52462.7846428571 46248.9695 51539.7035625 42632.9174074074 51000.5957142857 42977.458 29958.3362173913 [M+H]+ 238.141 176 1 19 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pirimicarb C11079
M240T187 14.6404634049098 2.72589471340798e-08 0.00216450216450216 3.30395300469461e-06 0.00565386624040257 1 1 1 1.63084837143947 Sc:Vv 0.426141154755866 3.41271874410788e-08 up 3524 M240T187 240.086307067289 240.084566326151 240.088486848815 186.937 170.929 192.819 14 14 15152 4627.50165020978 4854.17647058824 6697.56982639858 4598.02625482733 3879.86276178775 4016.73078321374 6187.4447826087 7874.70306451613 10293.4731875 7136.12842105264 9891.10080000001 15066.6897786458 3181.93317647059 6902.90030769232 28338.7818489075 1029.37890909091 19954.6291532971 5378.54172446511 18576.4754957719 5274.71323165894 15772.33665 15371.4978947368 21634.899 14189.9311428571 21785.3909090909 19738.1222857143 [M+Na]+ 217.099 129 9 47 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M240T235 0.379273572774766 0.0181515430459336 0.00432900432900433 0.0342768537730552 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.00386595489335 Sc:Vv 0.0807565581025154 0.0803192848898637 down 3538 M240T235 240.206669806357 240.201908067432 240.209375679238 234.591 226.51 247.13 26 25 1740 6672.57235294118 6786.29008695652 8050.4640909091 6194.75927777779 4951.39076923078 3911.78325000001 4578.3725 4941.68674999999 4340.36566666667 4628.064 4652.45538461538 4934.31312500001 3767.64375000001 4555.52750000001 4288.34352941176 4002.57452631578 4271.79836842105 5154.96 3010.62041176471 4893.01312500001 5697.633 3613.38376464844 959.921538461541 4199.78542857143 2946.24 621.933599999996 [M+Na]+ 217.213 106 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M240T262 0.301092028920251 0.000637656106967707 0.00216450216450216 0.00234645472601544 0.00565386624040257 1 1 1 1.15390537635597 Sc:Vv 0.101006425830687 0.0643089544796516 down 3525 M240T262 240.096880278112 240.095524632112 240.097956456071 262.359 261.201 263.267 15 15 10423 33036.1896639737 31432.1481818181 43342.015061812 26949.5045979818 33039.2211111111 38846.3803378018 24016.2190666667 20578.6734545456 22286.4996559837 23829.9714285714 19565.0933333334 20602.0776478161 19592.802909091 16985.0570000001 13800.0352478027 7579.00562499998 14927.8854370117 14674.803 7289.96258823527 15406.6557561701 19073.6131764706 19771.8453313654 6867.78917647058 13897.0000000001 5851.93585714291 8453.32319641113 42 6 117 TRUE FALSE 0 0 1 0 - - - - - - 1 L-histidinol-phosphate L-HISTIDINOL-P 2 N-Acetyl-L-citrulline;Metoxadiazone C15532;C17532
M240T303 0.297316084965318 0.0131550343298598 0.00216450216450216 0.0261168082769607 0.00565386624040257 1 1 1 1.1564905809218 Sc:Vv 0.583465108360511 0.122075323878522 down 3519 M240T303 240.015373350717 240.012838545906 240.018570733083 303.474 301.554 317.263 23 23 5810 29906.7709642857 17646.7614814815 8814.36450000001 12483.7853571428 21487.872 21518.016 29664.9474 26135.0557391304 10945.6943749999 9550.50096551724 5807.71079999999 19096.9426818182 20431.178 4393.123 14717.6265483871 15915.23025 14261.9014848485 15367.8736 21491.1301944444 12216.4469130435 12539.0477333333 1605.17090000001 5452.87446732955 4891.98433333333 10928.6556237262 10466.960767663 [262][M+3]+ 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 4-sulfomuconolactone;3-sulfomuconate CPD-10420;CPD-10419 2 3-Sulfomuconate;4-Sulfolactone C06675;C06676
M240T327 0.198050824452882 3.05275219851663e-06 0.00216450216450216 5.86649178500154e-05 0.00565386624040257 1 1 1 1.34738449884378 Sc:Vv 0.170474933800128 0.154853461408493 down 3517 M240T327 239.974246092613 239.967998601853 239.975842831054 326.598 320.462 335.384 24 23 3598 10124.758 6910.64018749999 10324.7596 7481.94384615388 5919.90222222218 5708.05599999998 5103.44699999999 4809.89924999998 4678.94755555558 5838.51714285713 3580.22249999997 3479.84324324324 5217.68618181818 4981.07500000001 5056.84900000002 4008.74571428571 2604.22998046875 5318.44018181818 4563.10338461537 6174.7605 3163.38 2040.0498157848 1475.45426247337 3377.565 1492.126125 1973.16555555555 [272][M+1]+ 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M240T407 0.18795942390991 0.000999033124898622 0.00432900432900433 0.00330676589229535 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.12832473294159 Sc:Vv 0.328760404113751 0.287389481035799 down 3518 M240T407 239.98575231907 239.984950954447 239.987068235724 407.304 405.486 408.283 13 13 2748 2572.3270840115 4020.98714285714 1169.37902526855 3115.88772727272 2909.5 7106.83076923079 3653.52428571426 3318.85400000001 1702.17180000003 1795.27689615885 2075.7155456543 2421.572265625 1327.45277777778 2176.50960286458 5626.8009 3625.48333333332 7442.56599999997 3140.27377624512 6263.14371428571 3630.08000000003 489.533184051514 251.717239379883 716.083374023438 1186.81550181996 1134.77270846897 462.102172851562 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Trichlormethine C19305
M241T182 0.1307013517542 0.000671117885525911 0.00216450216450216 0.00244358407560487 0.00565386624040257 1 1 1 1.51557910951919 Sc:Vv 0.877707331861555 0.0703684231531365 down 3545 M241T182 240.986144415798 240.984514156324 240.987282711419 182.313 175.906 191.14 15 14 3999 45806.9635227273 7083.65440368652 4659.31121487088 19870.8366315789 22228.6921052631 26808.1321052632 32817.6691071429 11142.4724478886 5800.5594347826 5646.51107957628 3646.1505452474 27833.8770492554 34659.5072727273 3133.66258333334 30489.6708214286 11860.1472 7406.73829368309 22442.672972973 45635.9663243243 11161.3723076923 8510.14100341797 2972.85473264497 1723.28319091797 9896.68541666667 1040.30445014106 3660.27772588315 184 5 25 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 D-Erythritol;D-Erythritol C03494;C21294
M241T191 4.53678996733107 0.00772350077589563 0.00216450216450216 0.0168165286223421 0.00565386624040257 1 1 1 1.25235269772513 Sc:Vv 0.265241543724824 0.139989878294435 up 3561 M241T191 241.096407248296 241.085013826758 241.0993491384 190.965 175.816 197.129 15 15 6177 5021.6045 3065.37473958333 5147.69361114502 1191.36705882353 365.234285714287 3232.13705851237 3932.68435 4772.99642857143 4006.86146666667 6808.92857142856 5324.36210526317 5339.89150000001 4464.10981398362 2615.15166666667 2242.15175374349 3364.15695517404 2840.02657165527 2269.81635393415 1880.7708984375 2809.72536359515 13190.05 26660.9432222222 6942.12495238094 5730.23778424944 8003.84 7651.63727777779 201 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 N-acetyl-serotonin;N-acetylphosphinothricin N-ACETYL-SEROTONIN;CPD-9999 13 Cyanazine;N-Acetylserotonin;Abrine;Primidone;L-2-Methyltryptophan;(S)-Mephenytoin;Thiofanox;Selfotel;N-Acetylphosphinothricin;Monocrotophos;Trisphaeridine;2-Aminoanthraquinone;9-Nitroanthracene C14299;C00978;C02983;C07371;C16831;C20130;C18652;C13735;C17952;C18663;C12182;C14444;C19470
M241T263 0.180455834065661 0.000162149943624518 0.00216450216450216 0.00084279261149136 0.00565386624040257 1 1 1 1.28716282818375 Sc:Vv 0.374398131975035 7.91517888345671e-08 down 3553 M241T263 241.070294726808 241.068758220458 241.070871057389 262.888 260.107 264.625 19 19 8844 39696.0048409091 16370.7638888888 28311.6848 23325.5432727272 70861.2997752809 59929.0754623656 25467.4569411765 28394.8183703703 36686.0993009709 18538.9425 12035.076923077 17592.9061153846 17014.112047619 15449.8505304972 32054.0709090909 23539.1723076923 22073.4569 37322.4500000001 42551.9159090908 28072.0581111111 16852.7772399902 11590.1023406982 11765.0829509867 13720.3948869376 10556.2646473852 10608.0819396973 [M+K]+ 202.107 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Dinotefuran C18509
M241T285 0.105813867897337 0.000156857433635134 0.00216450216450216 0.000821092095836275 0.00565386624040257 1 1 1 1.42798944399923 Sc:Vv 0.273231347878639 0.190664027639554 down 3575 M241T285 241.172776105075 241.171042569797 241.175567195521 285.1285 283.115 288.486 14 14 6835 17555.5507058823 4123.15065589318 21940.8316875 9028.39657142855 11749.201 5322.22953846151 3065.59711111112 2276.17420137846 2228.97015380859 3076.53793569712 1855.71942857141 1876.27868652344 1408.67606764573 3031.74963887533 8952.81017647058 7474.9141666667 3196.536 4161.53151448568 4810.98230769231 12835.3235714286 2206.15709999999 3144.63722222221 1738.13596801758 491.935501098633 1611.52681405204 943.578443254743 43 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M241T303_1 0.0898790358009001 2.32152117006256e-05 0.00216450216450216 0.000214071563893533 0.00565386624040257 1 1 1 1.46180050116637 Sc:Vv 0.456860089930717 7.45186719231612e-07 down 3549 M241T303_1 241.003203269189 241.002384471306 241.015901070938 303.217 299.383 318.664 19 18 9068 6182.22400000002 17764.6973266602 21731.7744 11864.5985263158 7510.98647619047 9293.51720930232 8700.71466666668 21819.2016662598 13444.4045238095 18939.2823867798 17843.8225789473 1326.43111111112 16251.263 15059.2532806396 24202.2325714286 65610.3290000001 2315.98285714284 4795.564 16508.8487777778 16447.7036376953 16034.8799599095 5851.1337020874 8058.87689655174 5309.31999999999 8083.30302356538 2117.18666666666 17 1 218 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 8-Hydroxy-2-chlorodibenzofuran;8-Hydroxy-3-chlorodibenzofuran;Chlorphenesin C15237;C15241;C07928
M241T308 0.170613462049066 0.000266753716179975 0.00216450216450216 0.00121230129150675 0.00565386624040257 1 1 1 1.32958906082647 Sc:Vv 0.339431282034374 6.84862759144895e-08 down 3547 M241T308 240.986220097227 240.985361865982 240.988051711669 307.748 292.115 318.087 22 21 9569 53919.1463023256 20870.1793928572 11259.65 18104.7701052632 32983.5015 32194.2858823528 26300.9684210526 19593.0126333333 9940.1894 18386.680867513 21101.5796245228 20157.025882353 33452.9984516129 14889.3502670288 14763.553125 21705.3172 9110.96827586208 32274.4377619048 33168.4165999999 11979.576 21147.6997241379 6596.26848907471 2834.68363636362 8875.0903846154 8292.39465332031 5294.74513793104 [M+K]+ 202.021 35 3 29 TRUE TRUE 1 score{1}adduct{(M-H+2K)+}name{L-Fucose}labid{S0141} 0 1 1 L-Fucose HMDB00174 Organooxygen compounds C01019 2438-80-4 17106 0 - - 0 - -
M241T315_1 0.120553432788142 0.000178135562791905 0.00216450216450216 0.000899630503326645 0.00565386624040257 1 1 1 1.45477889637447 Sc:Vv 0.744045321204479 3.86239638185229e-08 down 3552 M241T315_1 241.03677469553 241.026308542402 241.039706063437 315.215 294.733 320.054 21 19 3263 13943.7272727273 7653.363 15139.9111310173 14012.2804361979 2955.28363636363 13541.6868529412 6291.8 5602.209 3095.93977777777 4261.294 4234.07499999998 6900.057125 20501.4702148438 9631.7899313534 4894.71142857144 5462.09226666665 11534.8466904584 18573.165 8624.23466666667 6665.10916666671 9786.51753333337 9470.78219065947 7919.8400591682 8592.91594736841 3848.22200000001 2766.24692307692 [M+3Na-2H]+ 174.076 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M241T326 0.227718475988877 0.00029816953160812 0.00216450216450216 0.00131640224675804 0.00565386624040257 1 1 1 1.26951767504422 Sc:Vv 0.155078913115461 0.0910729202758322 down 3544 M241T326 240.96919826436 240.96840298086 240.970909932699 326.148 322.251 336.668 25 25 5820 20941.7172777778 13594.0625 26686.05856 15288.4285714286 16309.2299999999 11148.1800000001 10496.844 11338.0177777778 8210.48038461536 9578.98461538461 9506.78769230769 6908.99823076921 9875.44707692313 11257.54 10009.2542857143 11438.1309230769 8055.8266666667 10993.1576086956 7442.12915384615 15188.7728571428 8798.96249999998 8739.52416000002 2183.52749999999 9247.24184210525 4991.29242412861 4939.80658333332 [272][M+2]+ 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M241T40_1 0.0918374938555561 0.000910548998984284 0.00432900432900433 0.00308955976365317 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.48878002461738 Sc:Vv 0.605225450707542 5.59334159686726e-08 down 3556 M241T40_1 241.068357851433 241.064202280039 241.074671877441 39.893 37.123 50.643 13 13 4023 4415.90111111111 1787.82333333333 6970.803125 5322.29672241211 3461.33291666667 2108.39505882353 7407.968 2344.804 2582.827 7156.89140930176 3203.43869230769 589.7276 8098.89343109131 6757.79796218872 1920.5575 8160.09248542786 6581.34846087864 4577.14307785034 1782.40930769231 5625.67174203055 1644.5592 16308.2260172526 11233.6396121979 8978.71191842215 2140.43916666667 18974.3757667542 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 (1S,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate;(1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate SUCCINYL-OH-CYCLOHEXADIENE-COOH;CPD-9923 2 (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate;Dinotefuran C05817;C18509
M241T419 0.144380212256523 9.44439839851203e-07 0.00216450216450216 2.71061062971623e-05 0.00565386624040257 1 1 1 1.36417422272292 Sc:Vv 0.157940531365058 0.155503288215232 down 3565 M241T419 241.128876249906 241.12701955045 241.129775474715 418.827 404.816 435.507 40 26 31825 109856.703941177 78815.9535625 149757.362228261 96680.5188235293 55429.6781249998 93826.2120000003 84340.4371874999 140946.8568 108222.815037037 103421.280740741 96826.12992 115649.007692307 93815.9559615383 99489.6279999998 54695.1122222223 78495.3600000003 133480.32 37281.8040000001 27562.2530612245 135430.459615384 18093.724 12236.5602692308 17987.9056 19570.3442857143 17627.0593333333 21800.2848 14 8 105 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 7 Homocarnosine;beta-Alanyl-N(pi)-methyl-L-histidine;N(alpha)-gamma-L-Glutamylhistamine;Aclatonium;4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone;4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone;4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone C00884;C01262;C04138;C20131;C19563;C19566;C19602
M241T436 0.12154066586049 0.0141404761782545 0.0411255411255411 0.0277672588068511 0.0676525796856005 0.861111111111111 0.539583333333334 1 1.18579287889741 Sc:Vv 0.0960034644580423 1.28347158392123e-08 down 3557 M241T436 241.081252517169 241.071745193885 241.08212466358 436.1655 424.367 438.177 28 26 42744 34691.1842105263 29713.247375 7627.57936956521 157819.12345 94720.5298421052 110215.587222222 37093.8556 40647.1953488373 36065.5914285712 36986.0884705881 35642.7789473683 33613.2711999999 45464.9835294118 38125.2054545454 32799.777 34029.4465882354 97087.2640500001 59960.328333333 75425.9660000001 49611.0463200001 19146.8343888889 18417.0402666666 18851.4941428571 14143.184 12117.3144000001 11948.5156875 [M+H]+ 240.071 7 3 124 TRUE FALSE 2 score{0.9553}adduct{(M+H-2H2O)+}name{gamma-L-Glutamyl-L-glutamic acid}labid{L0352};score{0.8891}adduct{(M+Na)+}name{5-L-Glutamyl-L-alanine}labid{S0346} 0 1 2 gamma-L-Glutamyl-L-glutamic acid;5-L-Glutamyl-L-alanine HMDB11737;HMDB06248 Organic acids and derivatives;Organic acids and derivatives C05282;C03740 1116-22-9;5875-41-2 92865;440103 0 - - 0 - -
M241T460 4.59444112776435 0.000392852978024186 0.00216450216450216 0.00161891779272007 0.00565386624040257 1 1 1 1.11022549409862 Sc:Vv 0.511994584980216 1.19871397643889e-08 up 3559 M241T460 241.081236644286 241.080338690077 241.089163345314 459.523 451.387 471.007 14 14 10866 11306.2633132935 4032.72899999999 5835.6364285714 11463.5091518826 8536.04726209139 12263.2517646341 8877.55766666669 10668.4168667263 9607.44559459461 7294.79933333332 8256.72411764706 5704.92733333331 2089.32378947369 17118.8352222222 7505.02045802066 8895.33715820312 16313.1208837173 5648.40744527181 3923.23063151042 11624.7565293085 20123.4483333333 20665.1364705882 31919.9953333334 18231.4035 43635.84 28751.2939999999 [M+H-H20]+ 258.086 54 2 124 TRUE TRUE 2 score{0.9553}adduct{(M+H-2H2O)+}name{gamma-L-Glutamyl-L-glutamic acid}labid{L0352};score{0.8891}adduct{(M+Na)+}name{5-L-Glutamyl-L-alanine}labid{S0346} 0 1 2 gamma-L-Glutamyl-L-glutamic acid;5-L-Glutamyl-L-alanine HMDB11737;HMDB06248 Organic acids and derivatives;Organic acids and derivatives C05282;C03740 1116-22-9;5875-41-2 92865;440103 1 5-methyluridine CPD-15123 2 (1-Ribosylimidazole)-4-acetate;Spongothymidine C05131;C16744
M241T490 0.189181124695304 8.44493708618749e-06 0.00216450216450216 0.000112188842172098 0.00565386624040257 1 1 1 1.19636935485353 Sc:Vv 0.21855840071481 0.077019966780168 down 3568 M241T490 241.128973998827 241.12823859915 241.129785659961 490.125 488.611 491.893 17 17 6229 19095.4653029669 24598.74 17218.7234074074 40649.799 20860.0698120117 30887.0355555556 24221.384 24654.6138947368 22195.2725 21184.5119999999 20795.12285 15543.34848 17018.7728 11504.684117647 32097.2685185185 47578.299 52839.8585714286 13144.548375 5051.26887207031 23761.1731578947 6472.45716441761 6347.97088623047 3390.07164916992 3601.60855611165 3567.01636574485 3963.94910321917 85 7 88 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 8 Homocarnosine;beta-Alanyl-N(pi)-methyl-L-histidine;N(alpha)-gamma-L-Glutamylhistamine;Aclatonium;N,N-Dimethyl-5-methoxytryptamine;4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone;4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone;4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone C00884;C01262;C04138;C20131;C08309;C19563;C19566;C19602
M241T509 4.08753994426367 0.000131296248610233 0.00216450216450216 0.000724038459151273 0.00565386624040257 1 1 1 1.19414942564493 Sc:Vv 0.229093012237802 0.203860355559543 up 3546 M241T509 240.989605509574 240.985631110893 240.992063324291 509.208 504.335 514.787 21 21 3822 6691.68270404522 3242.02690909088 3126.2419090909 3758.70000000002 8642.96725097656 2816.22799999996 20955.6871875 14697.4041071428 21960.8495660377 19930.6973333333 15675.3478260869 15509.5770666667 19560.5719583334 9809.57805882356 8699.53957142858 5825.08624158587 8365.6416015625 5098.61627999999 5987.8938293457 5526.30555555555 25159.4133333333 29051.7374 13931.9714285715 28115.89 11816.5938648649 12577.4524444444 [M+Na]+ 218.003 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M242T118 0.10324333014547 0.000177223390125258 0.00216450216450216 0.000897336519251792 0.00565386624040257 1 1 1 1.58649148357462 Sc:Vv 0.777862158426593 0.0700036291359254 down 3596 M242T118 242.092532680424 242.0902527409 242.103429451176 118.313 107.67 131.36 15 14 3825 53993.0116590909 29724.45 30026.5757674419 19712.5676470588 33128.135 53786.605 36823.8444444445 13817.4235945946 3935.896 10136.5146091168 11081.7208633423 7733.90988888889 11029.3617857143 6940.94415789473 6675.09591129848 9675.87568401468 6848.01634265531 7846.99480306691 7046.08864146265 3637.1616 7869.79255115285 5821.67400512695 5161.83703613281 7781.75404190436 5570.99929970189 828.07971428571 181 2 143 TRUE FALSE 0 0 1 0 - - - - - - 1 phenazine-1-carboxylate CPD-9522 4 Benquinox;N-Phenyl-1-naphthylamine;N-Phenyl-2-naphthylamine;Phenazine-1-carboxylate C18924;C14405;C14694;C21442
M242T185 0.240730072299187 1.82504315740148e-06 0.00216450216450216 4.1951744080587e-05 0.00565386624040257 1 1 1 1.06711040674025 Sc:Vv 0.163683443116147 0.1541427588475 down 3602 M242T185 242.138234258802 242.135341459665 242.138893302092 184.656 155.057 189.89 26 21 10904 16041.0542830189 10005.45 15291.2690666667 16473.169 24119.7247865169 15090.2478787879 10616.6888888889 8450.17472727272 11278.3316296296 12878.7166538462 10653.04 9837.05589473683 9283.02428571429 13009.5757272727 15188.5810333333 3283.84904545454 64336.4475 4812.26666666667 2020.82171428571 21019.1547826087 5366.30963389079 7213.41133714759 4206.10921264648 7594.90455 3851.75393809443 4518.40621145148 [M+Na]+ 219.148 129 2 54 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bufotenidine C13664
M242T243 0.094388650363321 1.38887533504832e-06 0.00216450216450216 3.47425687535385e-05 0.00565386624040257 1 1 1 1.61769182644891 Sc:Vv 0.234931200184837 0.187784050291305 down 3581 M242T243 241.98375330297 241.983057145223 241.990140285694 242.5205 226.543 245.93 22 22 2287 9754.75145098039 6490.131625 18403.6671724138 13674.8252439025 17033.5125 6740.412 7848.06127659574 4205.11578947368 6745.86866666667 5695.62168181818 7502.85236842106 4783.83591304347 5982.74707843137 8199.50101196289 6404.40769230769 9526.89805357143 3869.62338983051 5216.95399999999 3999.47166666666 3874.6125 1597.10526315789 2289.39490276834 2045.61395498422 981.240000000004 1822.83659069355 2151.67 [M+3Na-2H]+ 175.023 65 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 monodehydroascorbate radical CPD-318 2 Monodehydroascorbate;Aminosalicylate C01041;C08055
M242T277 0.108601711398087 0.00143495165673392 0.00216450216450216 0.0043797317311061 0.00565386624040257 1 1 1 1.5790925322203 Sc:Vv 0.709098858990453 4.74070283508041e-08 down 3587 M242T277 242.032755540035 242.030320183449 242.033777266566 276.543 262.735 283.289 21 19 15818 84529.3827368423 31609.2233333332 79951.2220384614 26765.75916 32452.6189090909 26701.2946153845 93268.4861428571 52534.835 29611.1180624999 32804.1720721905 22362.145 20820.2591304348 28629.4796553392 7879.64496319111 37182.09 20634.7965 44575.3584545454 21219.2809069824 8042.22979999998 106226.576307692 36814.9501025641 12180.1405714286 3526.54250000001 5525.78013712565 557.165258789062 3676.57570358803 [M+K]+ 203.08 45 5 130 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 N2-Acetyl-L-aminoadipate;(5-Phenyl-1,2,4-triazol-3-yl)urea C12986;C15383
M242T281 0.255450364275052 0.0175574885748675 0.025974025974026 0.0333586608233221 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.3487165268002 Sc:Vv 0.715247937571747 0.0683721362449414 down 3577 M242T281 241.568440824833 241.566187542207 241.571177391648 281.062 278.834 282.631 17 17 10936 6227.024125 4204.75858333331 10806.7122222222 5270.05139864408 6199.85187237079 2865.00999999997 20425.6159999999 11659.127117647 8062.30320000001 6612.31038461538 3685.49866666664 5062.94484210525 5902.56210526317 1879.4921499399 33964.1055384615 34349.5624999999 8494.81246153844 6188.848 19776.907111111 11292.5438260869 823.063014439174 169.749515533447 0 149.988555908203 0 176.46768951416 [M+2Na-H]+ 196.598 126 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M242T315_1 0.25165635776976 0.0037296335042955 0.0151515151515152 0.00930193065549474 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.12093418472352 Sc:Vv 0.442499453601652 4.87591363417592e-08 down 3586 M242T315_1 242.033109600344 242.032094035608 242.033974660444 315.275 297.309 320.787 31 22 12849 86759.6305882352 42665.5520625 144953.906166666 25267.3373333332 42095.9125000001 42857.7584 63672.5886315787 61074.463263158 107145.379960784 76439.0875625 44339.7607727274 62425.9422857143 83970.8658333333 11843.5298209812 59940.7279069767 35313.6861714285 49994.9999999999 25918.62 42094.4017250755 68700.6915454545 132165.299378379 21781.1925000001 8872.80520000002 18393.6174615384 8396.18802388509 9772.91009902954 [M+CH3CN+H]+ 199.999 [M+CH3CN+H]+ 199.999 36 4 231 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M242T327 0.314947428849186 1.31553031522219e-05 0.00216450216450216 0.000148290411467567 0.00565386624040257 1 1 1 1.1091801931714 Sc:Vv 0.271921122217333 0.219502492873897 down 3583 M242T327 241.997043866276 241.994806497519 241.998657301802 327.35 321.315 335.766 16 15 2816 6142.73118896484 5244.47850341797 7639.10392979213 8750.08076171875 5688.65985543387 9814.53960963658 4185.91419999999 6538.01400000001 3420.65454545453 4599.78749738421 4756.87499999999 6336.66499999999 4568.13913043479 7413.05727272727 4215.37039999999 3525.07705688477 3666.57230769231 6040.08825683594 5630.20266666667 4343.88699544271 3998.66868749999 5184.54444444444 2214.18909090909 4204.28884615385 3694.86666666666 3363.2765 [M+NH4]+ 223.952 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M242T34 3.55438011111305 7.53276927653616e-05 0.00216450216450216 0.000481636069898481 0.00565386624040257 1 1 1 1.1281128978893 Sc:Vv 0.343237097898954 0.23301253381494 up 3606 M242T34 242.174151486383 242.165603902064 242.178549793231 34.3385 31.886 51.818 16 14 3756 2127.74423076923 2120.8 3517.706 1604.2 1800.58333333333 1474.18175 6151.13033333333 5633.19727973938 5447.4767529337 1976.17 4746.70843989054 5630.26725959778 3859.7855625 2367.02953846154 6216.13652769725 3687.124 2508.14142857143 2748.75277777778 7956.6407157898 2787.49 9999.79916882515 9639.81610526316 5797.5857809782 5541.99426269531 6154.47910363334 7267.09443773542 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 methyl jasmonate;5,6-epoxy-3-hydroxy-9-apo-β-caroten-9-one;grasshopper ketone CPD1F-2;CPD-7203;CPD-7201 5 Valeroidine;(6S,9R)-Vomifoliol;(+/-)-6-Hydroxy-3-oxo-alpha-ionol;Methyl;(+)-7-Isomethyljasmonate C10869;C01760;C04166;C11512;C16318
M242T343 0.0497346066697641 3.16786583677769e-05 0.00216450216450216 0.000271214180705772 0.00565386624040257 1 1 1 1.71334522840376 Sc:Vv 0.514975861267878 0.222505756406947 down 3578 M242T343 241.964298888857 241.962253232983 241.965965066229 343.4045 341.749 346.924 18 18 2678 6190.06693548387 6413.45215789474 9355.59100000003 8314.03181818182 5961.66722222222 13286.7589655172 1910.84371428573 1715.08333333334 2970.33345833333 1673.61019999999 1395.96166666665 1098.85333333333 1174.69199999999 3945.54767648797 6476.25 4575.95222742417 5478.8440909091 7358.81999999999 13813.7142857143 8729.72142857141 439.045654296875 1288.90546875 915.791551378038 285.314427992877 1561.36446295844 551.15458340115 [M+K]+ 203.003 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M242T420 0.286859716970628 0.00603587958154999 0.00216450216450216 0.0137128185971562 0.00565386624040257 1 1 1 1.09083016402702 Sc:Vv 0.192174382818632 0.185466605700373 down 3601 M242T420 242.131810726875 242.130068911695 242.133272896788 419.72 416.704 438.177 27 21 4247 42092.495372093 11192.1882352941 17811.5010526316 13974.7127058824 24156.8083333333 25273.0254545455 15315.8797142857 24351.5295692308 15357.1984615385 15675.9221739131 20911.5437037037 16057.5399 14415.6887142857 17250.2059615385 4425.03938461537 14095.5545 18847.36 9355.73131578946 8397.92076697716 14775.2342857143 11092.4404782382 9918.72143554688 1960.93333333332 10774.6335943814 2359.827 12320.9225463867 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-(Cyclohexylmethyl)-N-methylbenzenamine C15125
M243T161 0.0813904684461053 0.00200958558723787 0.00432900432900433 0.00572768430282562 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.60993096984549 Sc:Vv 0.639424725677332 1.53915032377585e-07 down 3618 M243T161 243.00764156159 243.000410901121 243.011006092262 160.597 150.246 175.163 20 18 3409 5768.59140000002 2013.648 15977.1508235294 2484.94628571428 9339.45088235294 7869.61421052631 7834.50042857144 7606.24123191833 1698.38242857143 7500.20647295784 4452.5514 1326.71 10415.0651470588 1974.6655 3663.39428571428 30324.7256 3289.66860881605 4073.8221 11600.6952225535 3579.543 2151.4050116288 657.336374664307 4383.54588699341 4013.83824088357 12951.609125 2219.48835294117 [M+K]+ 204.046 [M+Na]+ 220.022 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 2-(2'-methylthio)propylmaleate;2-hydroxy-4-oxobutane-1,2,4-tricarboxylate CPD-19477;4-OH-4-ACETYL-2-OXOGLUTARATE 1 4-Carboxy-4-hydroxy-2-oxoadipate C04115
M243T185 0.104524828374956 0.000420451496660516 0.00432900432900433 0.00170163450817132 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.50697820804228 Sc:Vv 0.233150676374173 1.25389425788481e-08 down 3641 M243T185 243.287052769126 243.285441053052 243.289130559344 184.784 175.613 196.338 20 20 1154 6596.72137931034 3580.31294444445 653.595947265625 3878.79103448276 3073.68947368421 3973.91 3273.05828571429 2825.99103448276 3446.99866666667 3370.82375 2472.77238095238 1825.09320068359 4091.89293333333 3593.40730000001 3232.89095238095 3293.69748837209 3679.39421052632 2958.51381818182 3716.54832 2980.63652173913 2877.04090909091 2136.94999999999 394.187441739169 1439.77338610197 542.382555389404 771.195852279663 129 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M243T237 143.90537854777 6.21577769339366e-05 0.00216450216450216 0.000422665693124518 0.00565386624040257 1 1 1 1.90403130645974 Sc:Vv 0.079061573477695 9.28800136894962e-10 up 3630 M243T237 243.112722257357 243.112147893706 243.123253211464 237.037 223.591 245.53 19 18 775970 13081.1846160889 6268.23951057766 6996.350529262 6251.80541992188 6068.02725460655 4689.76322021484 605240.622190476 659150.156761905 702763.785428571 739020.969047618 732155.8145 683489.086800001 734782.142857142 691231.350619047 2011.93809999999 27504.632292095 3535.56 2199.26372727273 24751.7899137798 1489.3511111111 2185926.09761905 4139120.161 192664.63 397700.186625 702149.079545456 1145200.86580952 [M+Na]+ 220.117 [M+H]+ 242.108 39 13 1503 TRUE FALSE 1 score{0.8824}adduct{(M+CH3COO+2H)+}name{Harmane}labid{n00659} 0 1 1 Harmane - - - - - 0 - - 8 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol;Thiopental;5-Methylchrysene;1-Methylchrysene;2-Methylchrysene;3-Methylchrysene;4-Methylchrysene;6-Methylchrysene C01298;C07521;C19259;C19447;C19448;C19449;C19450;C19451
M243T266 3.15433814440367 0.0115198274713042 0.025974025974026 0.02339585620662 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.12006199608886 Sc:Vv 0.137087514802223 0.13442340521754 up 3623 M243T266 243.06446681096 243.059799675968 243.069982013078 265.8285 258.326 275.139 28 25 31792 69595.455483871 9675.37714285715 5035.51999999999 18432.6120894583 8052.81000000001 5005.97999999998 34836.302 27428.5224705883 37764.4177499999 37690.977047619 33463.0800000001 28788.8032941175 27189.0499999999 33774.7849565216 26514.32 65790.363 12874.6515 17268.0218181818 12963.5338181818 17676.1336666667 100839.05055 156355.353 71391.7535599999 39213.52555 40279.6200000001 47441.4163636362 [M+K]+ 204.103 44 3 289 TRUE FALSE 2 score{0.8488}adduct{(2M+Na)+}name{Resorcinol}labid{n00124};score{0.8024}adduct{(2M+Na)+}name{1,4-Dihydroxybenzene}labid{S0324} 0 1 2 Resorcinol;1,4-Dihydroxybenzene -;HMDB02434 -;Benzenoids C01751;C00530 -;123-31-9 -;785 0 - - 0 - -
M243T275 0.054027294748989 5.42335041574079e-05 0.00216450216450216 0.000386672715814824 0.00565386624040257 1 1 1 1.78740637492533 Sc:Vv 1.2227639201855 0.279662121540488 down 3621 M243T275 243.043221308386 243.035674534041 243.044297947856 275.363 262.711 283.939 26 24 104855 206858.403125 72878.4976666664 67524.9819444445 343408.864235295 204661.762105263 390000.888263157 404634.681578948 168897.624 26760.60675 61618.2790588237 35450.0430555555 57987.4013333334 70310.1182352942 11377.6821666666 185321.875 95878.3474999997 106864.837333333 171654.978833333 126553.330588235 303082.954789474 18365.1403333334 6035.94466400146 5464.39411764706 27912.4035833335 0 2371.85142857143 [281][M]+ 15 15 128 TRUE FALSE 0 0 1 0 - - - - - - 1 8-(methylthio)-2-oxooctanoate CPDQT-29 2 3-Butylidene-7-hydroxyphthalide;2-Oxo-8-methylthiooctanoic C09921;C17224
M243T309 0.197931755573132 0.00140358539224439 0.00216450216450216 0.00430860403567031 0.00565386624040257 1 1 1 1.35289173440803 Sc:Vv 0.459046902595123 0.10618561525999 down 3620 M243T309 243.017488079485 243.016183671234 243.026905153226 308.743 305.187 319.957 22 21 6522 22217.2716666667 21582.3715 17204.4284210526 14159.9449411765 20191.5536842105 19788.1744736842 41269.6838181817 23608.9196756757 19895.32988 11679.6864 14623.0234651111 17554.1878571428 24726.2852941176 10569.9727608817 14630.8933333333 11852.7080555555 13361.6374999999 30331.3194444444 9883.79233333333 14630.2 15472.5363 9538.57338169643 1532.21818181818 6952.08222222221 6382.19384765625 2717.47123076924 [M+Na]+ 220.028 35 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 2,3-Dihydroxy-4'-chlorobiphenyl;2-Chloro-4,4'-biphenyldiol C06586;C14191
M243T327 0.331801569112963 0.000674840567037661 0.00432900432900433 0.00245283216933457 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.0200279974784 Sc:Vv 0.244625652473744 0.213020920526137 down 3614 M243T327 242.88523953086 242.884173896721 242.887455424854 326.718 325.264 332.115 17 17 1889 3854.78 3212.5880625 4999.02721428571 1664.9119140625 2117.52 3041.02857142857 2593.05954545455 2021.15846153846 2962.6665 2280.39636363636 3079.1896611994 1397.06181818181 2101.83428571428 1916.71966666667 1838.36609999999 851.935071428573 1550.35250000001 1917.657 1450.72333984375 3031.20818181819 1362.53485714285 2024.21901855469 621.850863370028 1370.30801391602 908.863302612305 696.090698242188 [M+Na]+ 219.894 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M243T40 2.83034462405549 0.0210714146129657 0.00216450216450216 0.0389461753819585 0.00565386624040257 1 1 1 1.05065250712114 Sc:Vv 0.278251452606913 0.156570219813933 up 3628 M243T40 243.101428646412 243.099713220102 243.104733322755 40.122 33.393 54.948 19 18 7860 1923.4864 13660.1821927389 11830.9142760669 2410.60634615385 13144.2554876208 14004.5310916323 8828.4738125 12465.6386842105 14458.3111282051 10453.8 17991.0218253968 18241.8530212766 18953.1029508197 11911.815 12227.3059295263 18290.7017423357 10432.4010571429 12943.5989844939 13468.3366977807 6106.17176470588 42040.0626984127 43599.4499672131 28232.3903877551 27192.2247567568 19372.3362222222 35854.3552272727 [M+H-H20]+ 260.111 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M243T404 0.292711984120944 2.53824868444446e-06 0.00216450216450216 5.23504748448928e-05 0.00565386624040257 1 1 1 1.18796091808594 Sc:Vv 0.0581731249904712 0.0326005467490001 down 3637 M243T404 243.180851260825 243.17915119375 243.182494286283 404.19 400.733 426.9 32 26 15379 103613.548536585 66114.4963636363 91853.3807999998 71212.5290454547 82541.1083333334 71536.8310000002 62379.0846896553 64788.8877297298 64796.0216799999 61748.3722592592 56859.0360000001 57229.1095238095 59250.9199999999 64951.7142857143 53348.0348000001 54279.6100000001 65760.954285714 50002.2214285712 35397.6138571429 70254.7300000001 36451.6382608696 46502.5960000001 22679.1 31101.8033333334 25837.2915294118 38749.9891071428 [282][M]+ 112 13 58 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M244T239 15.9148339000927 0.00115834752049375 0.00216450216450216 0.00371689186638782 0.00565386624040257 1 1 1 1.43684912771299 Sc:Vv 0.0871606986615366 4.84229371780642e-09 up 3663 M244T239 244.115980817553 244.115240385348 244.129711092746 239.461 234.695 254.423 21 20 133419 12805.8151682073 3580.18785714286 25686.9004551281 2863.32307692307 22245.1736450195 1991.97142857142 96306.6489523809 107102.438666667 111500.796 121374.941666667 121674.696 107734.6491 116871.073 107567.839 9696.54161682129 1301.19749999999 6947.27642857143 15466.5313311125 7307.17877438194 3436.71952380952 359023.942380952 707820.768 33751.8666666666 69007.4528 114350.305 192252.415181818 124 4 38 TRUE TRUE 0 0 1 0 - - - - - - 1 dihydrozeatin CPD-332 2 Dihydrozeatin;Genipin C02029;C09780
M244T263 0.271373763631162 0.00619574459845507 0.025974025974026 0.0140056468456136 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.30694433247905 Sc:Vv 0.13461124026097 0.104262922389378 down 3658 M244T263 244.078849254335 244.077856338928 244.092244369573 262.623 251.424 264.799 40 26 104686 222671.034666667 353633.841666667 484338.426942029 342929.147636363 447159.818874999 326768.795476189 216054.209375001 228728.0268 214014.719157895 246737.577372093 186636.609 192465.1498 213229.14025 148647.340833334 316901.332681817 329700.35790909 305299.6731 399830.904 503662.559363637 181637.006086957 33155.4450000001 495263.14173913 62786.8159499998 27544.92975 36528.36 29556.8644444444 [M+Na]+ 221.09 19 22 295 TRUE FALSE 2 score{0.9856}adduct{(M+H-H2O)+}name{Flumequine}labid{n01143};score{0.9818}adduct{(M+CH3COO+2H)+}name{4-Pyridoxic acid}labid{L0127} 0 1 2 Flumequine;4-Pyridoxic acid HMDB41895;HMDB00017 Organoheterocyclic compounds;Organoheterocyclic compounds -;C00847 42835-25-6;82-82-6 3374;6723 5 N-acetyl-α-D-glucosamine;N-acetyl-β-D-glucosamine;N-acetyl-α-D-galactosamine;8-(methylthio)octyl-thiohydroximate;2-amino-6-acetyl-3,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-4-one CPD-12541;N-ACETYL-D-GLUCOSAMINE;CPD-3604;CPDQT-414;A-PYRIMIDODIAZEPINE 14 N-Acetyl-D-glucosamine;N-Acetyl-D-mannosamine;N-Acetyl-D-galactosamine;N-Acetylhexosamine;N-Acetyl-D-hexosamine;N-Acetyl-beta-D-glucosamine;N-Acetyl-beta-D-galactosamine;N-Acetyl-alpha-D-glucosamine;N-Acetyl-L-altrosamine;N-Acetyl-D-allosamine;N-Acetyl-D-gulosamine;N-Acetyl-L-idosamine;N-Acetyl-D-talosamine;Pyrimidodiazepine C00140;C00645;C01132;C02711;C03136;C03878;C05021;C20328;C21036;C21039;C21049;C21052;C21061;C02587
M244T276 0.0709553428869719 4.3928412096158e-05 0.00216450216450216 0.000335459139135796 0.00565386624040257 1 1 1 1.70694595377076 Sc:Vv 0.945750865763674 0.209531640014005 down 3652 M244T276 244.04665638901 244.04338242227 244.049962203573 275.7015 274.079 280.443 22 21 14695 27983.4926 12101.782097561 11211.8646122449 45361.1011764706 25544.5338571429 52907.7966666667 50988.311 22778.2799999999 7828.30875000003 10087.6416666667 4154.23999999999 11453.5727272727 11688.5607692308 6804.51318828876 23489.3582499999 14306.3790000001 15793.7755555555 27913.7326470589 15190.76 52316.9919999999 2816.0381 2457.95475115095 1301.57332655963 9271.96442857141 0 4114.18452148438 [281][M+1]+ 15 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 L-Histidinol C01100
M244T280 0.0407305530372045 5.36634008489374e-06 0.00216450216450216 8.42607992785747e-05 0.00565386624040257 1 1 1 1.85010378674315 Sc:Vv 0.362316762097293 0.253584456121982 down 3657 M244T280 244.078560215445 244.077729432747 244.079380667057 279.559 277.473 281.371 15 15 46055 181193.215703704 191523.304642857 249254.193181577 235063.438538462 273706.880769231 202743.5445 120842.715 76701.9203027344 45460.9386363635 100480.984849196 74052.1884615383 38098.2303222656 58243.7095324707 69726.2844827586 176027.736310345 82761.7638095241 129424.20896 214499.012615385 133582.82025 277488.426961538 18379.7947314453 13188.165250425 10529.6254087176 19955.2798177083 4967.73007638114 14319.8638000488 [M+K]+ 205.115 45 22 219 TRUE FALSE 5 score{0.9856}adduct{(M+H-H2O)+}name{Flumequine}labid{n01143};score{0.9818}adduct{(M+CH3COO+2H)+}name{4-Pyridoxic acid}labid{L0127};score{0.9695}adduct{(M+CH3CN+Na)+}name{1,7-Dimethylxanthine}labid{S0370};score{0.9172}adduct{(M+CH3CN+Na)+}name{D-Mannose}labid{S0138};score{0.9099}adduct{(M+CH3CN+Na)+}name{Theophylline}labid{S0232} 0 1 5 Flumequine;4-Pyridoxic acid;1,7-Dimethylxanthine;D-Mannose;Theophylline HMDB41895;HMDB00017;HMDB01860;HMDB00169;HMDB01889 Organoheterocyclic compounds;Organoheterocyclic compounds;Alkaloids and derivatives;Organooxygen compounds;Alkaloids and derivatives -;C00847;C13747;C00159;C07130 42835-25-6;82-82-6;611-59-6;3458-28-4;58-55-9 3374;6723;4687;18950;2153 0 - - 1 Tetrahomomethionine C17225
M244T313 0.204016394447901 0.00950889595472098 0.00216450216450216 0.0199513279296255 0.00565386624040257 1 1 1 1.37947377270952 Sc:Vv 0.401425222327679 3.0375097782914e-09 down 3650 M244T313 244.027559539329 244.021743799767 244.028567173842 312.929 297.383 318.939 23 22 24386 77663.2964705883 60469.4035 44668.3229 40218.1237333333 62110.5882352941 49152.4883684211 61381.1201249999 56378.02835 48778.5882352941 40102.2180000001 30893.0289473684 41760.5774210526 36426.0204999999 7492.21026315792 40733.40375 29682.96625 40967.0540000001 31596.411 100728.524333333 59163.3251999999 2357.26661538462 1757.84352173913 5758.78951308306 16696.849526798 9178.60098605686 8731.70618184407 [M+K]+ 205.066 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M244T323 3.99571563051709 0.00202019926196493 0.00216450216450216 0.00574818071706721 0.00565386624040257 1 1 1 1.13826669962686 Sc:Vv 0.209193412351685 0.101791330263636 up 3653 M244T323 244.057329996805 244.049068921845 244.062256519243 322.58 306.884 325.54 26 23 17842 2349.11874999998 8213.89461844308 9941.02153846154 2134.30499999999 8635.49130249023 9478.91300000001 13179.8163750001 17841.0628571429 13077.12 12910.694 14693.2795 9584.33866666668 8933.27011111115 12937.7605454545 51091.9448 5465.06164550781 13449.641625 3125.18181818182 4805.98999999999 6907.77933333332 24864.296 31640.0415384616 38468.8146206897 19676.1789583333 39867.8186666667 35558.3115151515 [M+K]+ 205.094 25 2 151 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 N-Acetyl-D-fucosamine;N-Acetyl-D-quinovosamine;N-Acetyl-L-fucosamine;N-Acetyl-L-rhamnosamine C15480;C15481;C21046;C21056
M244T325_1 0.00919995114578435 5.56276856602813e-07 0.00216450216450216 1.90521612700804e-05 0.00565386624040257 1 1 1 2.31909689572655 Sc:Vv 0.256604633952455 0.0640569387114409 down 3644 M244T325_1 243.916615786661 243.912971661972 243.918280882564 325.352 323.762 351.783 26 22 67810 151266.407142857 25397.2776923077 97304.976 136111.788277778 85619.7458823527 50221.0064999998 26878.3753846154 19935.2713846154 17560.73 26890.9866666666 20346.4571428572 14347.4217333333 21528.3441176471 31179.525 22580.3588928572 33041.4207142858 19262.1896296296 12485.5552815755 52749.193611111 41891.822142857 3453.80420000001 3826.5375 1254.15901285807 795.083807373047 904.949544270833 873.776199999996 [M+H]+ 242.906 47 3 10 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M244T325_2 0.359101084942526 0.012109712199187 0.00432900432900433 0.024354068820705 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.0781225008586 Sc:Vv 0.133477912601617 0.0455154224564215 down 3647 M244T325_2 243.969376445409 243.968686548968 243.974903667511 325.178 324.115 330.005 22 22 4465 12270.3143333333 9252.9092307692 17233.5576538461 10534.192 16469.1225 12445.9406842105 9272.17066666667 9633.71476923076 11768.9275 10874.93 12358.5782352941 9774.9346153846 9339.56083333336 11828.693 10084.5019333333 8036.15999999998 8651.10666666672 8535.48750000004 5355.97650000001 7308.06333333333 12330.4293548387 11023.5456 2680.87157029372 3098.89129638672 1526.97973163311 2547.71225411551 [280][M+1]+ 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M244T405 0.297012462400212 0.00266653067558802 0.00216450216450216 0.0071234722001564 0.00565386624040257 1 1 1 1.16086210328982 Sc:Vv 0.146699633039707 9.03365976503436e-08 down 3672 M244T405 244.184047144557 244.1801816398 244.185538480585 404.648 402.217 409.215 23 23 3759 11495.6568571428 12684.352173913 15286.7616 10298.3852631579 12026.5958235295 12304.1284210527 8669.19029999999 9916.65194117648 10489.635 8552.23050000001 6967.03975 8269.01336842106 8555.37479999999 6539.96737499999 5336.00000000001 9859.11942307694 9271.22917021277 8370.81700000001 6764.98344827586 9338.98950000004 6327.54705882354 7506.36111450195 3712.80000000002 1512.94 8110.36578369141 6428.46135397518 [282][M+1]+ 112 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M244T711 0.143198125815432 0.000716433430269516 0.00216450216450216 0.00256958750447795 0.00565386624040257 1 1 1 1.40930116524885 Sc:Vv 0.383377828450512 1.38284571849879e-08 down 3675 M244T711 244.189972379849 244.189287385784 244.190370285165 710.918 700.84 719.489 20 13 706 3297.80983072917 3270.98924037388 2344.93999999999 3203.41631627966 2008.96254999998 3341.64747314453 3385.79716666665 3220.3924621582 3171.82588564116 3120.98221982759 1941.18599999997 372.50699999994 3246.40442104997 3013.46892293294 1867.14899999999 3061.93859863281 2871.35216000001 3139.43836922481 3232.71412760417 1852.27677777781 1064.44333333336 4413.475 2388.94310000003 3180.4379310345 1842.99500000001 12492.5030742857 185 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M245T118 0.0952922338927816 0.000863082922423214 0.00216450216450216 0.00296357065389303 0.00565386624040257 1 1 1 1.66136500577731 Sc:Vv 0.383464766157926 3.41822984819628e-08 down 3700 M245T118 245.09891372751 245.095176573082 245.099688180554 117.669 93.991 129.436 30 23 17238 120652.2275 84317.94096 273040.9544125 246937.706767442 192728.501581395 151334.67388 68425.8046296296 43972.2226086956 41125.5556363637 80523.5926511628 87497.4936226415 36068.0974583333 36470.5515 82615.9906551724 27611.1984761905 13167.03 14921.5387826087 5884.3855 21856.88635 32768.8796842105 36791.2497420538 6786.90857142857 30829.5490861372 28281.4607305112 10530.8805555556 4059.68123076923 71 15 47 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 IBMX C13708
M245T158_2 6.34182531454135 0.00145683347266848 0.00432900432900433 0.0044304167455156 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.18273720399054 Sc:Vv 0.609432069151043 1.40906678028484e-08 up 3718 M245T158_2 245.225405044683 245.223603906889 245.22790648515 157.899 132.628 163.565 15 14 1753 8165.52640129538 6620.47792322495 2890.88136363636 2993.60171428571 5786.69012832642 4064.24321899414 1199.528 1934.175 2185.456 2646.36363636363 5574.81729125977 3782.86023050944 561.556 4047.21923610142 4735.69 3058.88976923077 3812.68777777778 7190.915625 2396.631 3558.98066666667 4952.55251871745 4893.4175379136 5991.31470680237 2406.68410714286 5988.51008605957 3403.9674282074 125 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M245T189 3.51502368569079 6.36772161386863e-06 0.00216450216450216 9.38161691907938e-05 0.00565386624040257 1 1 1 1.11579029514691 Sc:Vv 0.0998676167699162 0.0998770816291764 up 3715 M245T189 245.185521187334 245.183924794463 245.186260123891 189.398 182.563 196.429 26 26 14730 9842.48636363636 11492.7368421053 10084.6205 16589.7463 14418.3415 8805.69534 20533.5497142857 22096.0832 23175.5354285715 27072.54 23534.138 22821.1552 20697.9168421053 23560.1052631579 17420.8509 9290.772 26977.0400181818 8026.25714285713 6899.7786 24039.2403999999 52628.2801363636 48589.9675714286 43607.8011111112 46184.6605263157 79216.5347999999 61145.2075384615 [286][M]+ [M+Na]+ 222.205 113 8 98 TRUE FALSE 4 score{0.9998}adduct{(M+H)+}name{Ile-Ile}labid{n01042};score{0.9998}adduct{(M+H)+}name{Ile-Leu}labid{n01039};score{0.9972}adduct{(M+H)+}name{Leu-Leu}labid{n01034};score{0.9944}adduct{(M+H)+}name{Leu-Ile}labid{n01040} 4 score{0.9948}adduct{(M+H)+}name{Ile-Leu}labid{n01039};score{0.9947}adduct{(M+H)+}name{Ile-Ile}labid{n01042};score{0.9894}adduct{(M+H)+}name{Leu-Ile}labid{n01040};score{0.9879}adduct{(M+H)+}name{Leu-Leu}labid{n01034} 1 4 Ile-Leu;Ile-Ile;Leu-Leu;Leu-Ile -;-;-;- Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives -;-;-;- -;-;-;- -;-;-;- 13 (3R,6E)-nerolidol;2-cis,6-trans-farnesol;intermedeol;2-cis,6-cis-farnesol;(-)-α-bisabolol;longiborneol;β-eudesmol;(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol;(3S,6E)-nerolidol;(2E,6E)-farnesol;(-)-patchoulol;10-epi-γ-eudesmol;α-eudesmol CPD-8843;2-CIS6-TRANS-FARNESOL;CPD-14374;CPD-9101;CPD-10759;CPD-8761;CPD-11432;CPD-10159;CPD-12568;2-TRANS6-TRANS-FARNESOL;CPD-11399;CPD-11433;CPD-11430 33 N-(6-Aminohexanoyl)-6-aminohexanoate;Leucyl-leucine;(2E,6E)-Farnesol;(2Z,6E)-Farnesol;(-)-alpha-Bisabolol;Carotol;alpha-Cedrol;Cycloeudesmol;alpha-Eudesmol;beta-Eudesmol;Guaiol;Himachalol;Ledol;Nerolidol;Patchouli;(1E,4S,5E,7R)-Germacra-1(10),5-dien-11-ol;Valeranone;Hinesol;gamma-Eudesmol;8-epi-Cedrol;Drimenol;(+)-Epicubenol;(3R,6E)-Nerolidol;Patchoulol;Presilphiperfolan-8beta-ol;10-epi-gamma-Eudesmol;(+)-Caryolan-1-ol;Cubebol;Avermitilol;(+)-T-Muurolol;(+)-epi-alpha-Bisabolol;Kunzeaol;N-Octanoyl-L-homoserine C01255;C11332;C01126;C03220;C09621;C09628;C09631;C09651;C09663;C09664;C09676;C09682;C09698;C09704;C09705;C16143;C16813;C16970;C17124;C18245;C19743;C19744;C19746;C19755;C19756;C19893;C19974;C20172;C20181;C20184;C20479;C20576;C21199
M245T237 3.58627829257672 0.0146184095281522 0.00865800865800866 0.0285069896869274 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.03649444337046 Sc:Vv 0.256656393060482 0.257999715097027 up 3704 M245T237 245.117383030378 245.110070966781 245.119591912005 236.706 220.108 255.764 22 18 13328 2540.53466666667 1016.286 13531.2903794509 6870.95954545455 14226.4792546811 11518.0533333333 25667.2185 30716.7675 16405.0778571428 15925.0666666667 16545.4542222222 17170.0823636364 26172.2837037037 19346.5311111111 4002.80172413793 29177.4783564029 2993.90542105263 16291.5644239343 12154.3460547406 3675.88725 46276.2125 77444.1536842105 22945.9908775916 33440.8121004972 15253.803125 42450.9099930983 [M+Na]+ 222.129 39 3 142 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M245T313 0.0342592786114685 5.78342111725074e-06 0.00216450216450216 8.77169290454561e-05 0.00565386624040257 1 1 1 2.01663506921345 Sc:Vv 0.680414592400403 0.272974232346894 down 3678 M245T313 244.538934070968 244.537735487426 244.53960799758 312.92 310.934 315.235 20 20 8202 36558.1625499999 23293.5800000001 10353.254 23460.6346666667 29312.3803125 31238.4118421051 16314.9052 7886.73166666667 5478.62999999998 7873.06333333334 2564.78271428573 17324.3262941176 21037.2578461538 3456.92946370443 24722.5228181818 18400.944 10292.1321538462 17552.5871250001 42918.6355500001 17321.6195384616 3105.97895507812 1132.17612304687 770.4462890625 3760.87750000001 1001.26803792318 1349.33204650879 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M245T315_1 0.179666903307946 0.0146520558004548 0.00216450216450216 0.0285489260931301 0.00565386624040257 1 1 1 1.48776677819999 Sc:Vv 0.63612015916068 0.191750572606686 down 3684 M245T315_1 244.996168529212 244.995531838749 245.006705345067 314.831 304.82 319.324 29 21 32118 43802.0416666667 53538.5500000002 64010.15625 60136.9876923077 58452.7314285716 38948.7386666669 52294.8879999998 48014.2470000001 24170.4924705883 18863.6125416666 14444.8308823529 25496.910125 35871.414117647 86500.9511934168 31733.7845454546 42231.7482142856 48098.9168947369 36314.9461111111 27830.3960000001 34909.5200000001 2560.58133333334 37754.6928948296 23336.4970669217 1990.17230769231 71490.612010755 141946.848734002 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M245T361_2 0.0173542797623688 1.08147315894076e-06 0.00216450216450216 2.92296090337162e-05 0.00565386624040257 1 1 1 2.03438895524377 Sc:Vv 0.116062713568446 0.0354771097261801 down 3713 M245T361_2 245.160320101763 245.159468131892 245.160753635448 361.3665 358.19 363.274 20 20 54119 89109.5257142857 68852.4399999998 49725.2384782608 79615.161818182 171885.432 33837.0396470588 45319.3745666666 47032.9127999999 50213.1524999999 49519.0457142857 50608.2752631579 53058.4489473684 60288.1349999999 58222.6955555555 38266.5660799999 18725.1282631579 103165.44 38338.5428571428 14747.2194705883 264330.9311 1553.87981053403 2707.16410966353 3609.56818498884 481.737391662598 2020.65258331299 2243.09033813477 [285][M]+ 51 15 163 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Isonoruron;Noruron C19110;C19111
M245T38 4.85616013514537 0.004357702688849 0.00216450216450216 0.010554905338442 0.00565386624040257 1 1 1 1.17320567526455 Sc:Vv 0.109897735573754 0.0805294711548346 up 3703 M245T38 245.116268825553 245.107043081509 245.117149337528 37.71 32.678 46.948 19 19 13726 12212.2181638082 4094.78622222222 13886.5755623127 9634.00990464952 1170.8115 9818.87841033936 19698.4414285714 17183.9108571429 18549.9100714286 22845.2865 21612.776625 22585.5604255319 19088.8497931034 18281.0062222222 1249.3 2630.02628571429 13416.7187899886 13135.4979324341 13140.5166158323 2902.96117647059 61518.9891785714 75494.8881395349 38450.8944 35089.1914782609 38346.2085925926 44061.55 8 6 47 TRUE TRUE 1 score{0.8672}adduct{(M+H)+}name{Pro-Glu}labid{n01041} 0 1 1 Pro-Glu - Organic acids and derivatives - - - 1 desoxyhemigossypol CPD-9524 9 Osthol;Encelin;Batatasin;5-Hydroxybisphenol;1,2-Bis(4-hydroxyphenyl)-2-propanol;2,2-Bis(4-hydroxyphenyl)-1-propanol;Linderalactone;Dehydrovomifoliol;(+/-)-6-Hydroxy-3-oxo-alpha-ionone C09280;C09404;C10247;C13626;C13629;C13631;C17425;C02533;C04223
M245T401 3.24158982048346 0.0020108142902159 0.00216450216450216 0.00572840891932841 0.00565386624040257 1 1 1 1.04013454024795 Sc:Vv 0.348546319325062 0.068583605738121 up 3710 M245T401 245.149024309472 245.148124013414 245.150402969745 401.2415 382.187 406.448 24 23 7470 19987.8180583607 4818.31071428572 7655.67999999999 19043.2749481201 19295.9920481806 5334.23423076922 11285.0395714286 15278.97375 14796.8156842105 16627.05825 21907.7267323944 30617.2497792208 19753.92 13043.8815 6454.12421052629 6303.06782608695 11047.9114285714 8348.10925000001 7663.19999999998 10859.7106486487 29348.7390476191 30758.5329333333 22213.6875 27971.6842105263 40311.7417924528 37776.3085853658 98 1 98 TRUE FALSE 0 0 1 0 - - - - - - 2 rishitin;carnosine CPD-4745;CARNOSINE 3 Rishitin;Isokobusone;Kobusone C09715;C16977;C16983
M245T454 5.91038031121128 4.27923657911567e-05 0.00216450216450216 0.000331046127754362 0.00565386624040257 1 1 1 1.31281052480221 Sc:Vv 0.39098581084444 1.05915207971785e-08 up 3686 M245T454 245.026257453048 245.024667110613 245.02813813721 453.79 439.914 461.336 15 14 6555 2598.98862838745 6720.39272727272 2587.74351806641 1412.53625882056 2902.10132945668 2658.79058444115 4793.56921212122 15489.3355555556 22946.2428125 19568.6259142857 16697.2527272727 11976.7787999999 10059.20736 16597.6854545455 2873.32108879089 2268.98455200195 6819.0579410676 2188.7134552002 1212.83283487956 3028.3123030229 12949.2043902439 17645.3246296296 30256.3764705882 30517.4976923078 13871.9792 29327.6410909091 [M+Na]+ 222.037 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 3-Deoxy-lyxo-heptulosaric C21044
M245T465 4.01070378256456 4.0676407818291e-05 0.00216450216450216 0.000322476417208123 0.00565386624040257 1 1 1 1.24545320673241 Sc:Vv 0.405432703494807 0.0573200235565506 up 3695 M245T465 245.07598182424 245.074337802477 245.077946009186 464.788 453.237 469.581 26 26 10620 9156.38347058823 9401.6626666667 8394.79071428572 9772.55387499998 9453.6261111111 8300.21538461539 10953.5021 12202.3962666667 15818.7210000001 20916.2184 19095.4944444444 14386.3305882354 10757.54775 29813.2261904762 7241.10636363636 7500.92604999998 10225.2 6245.6652631579 5672.20105263159 8938.83469696969 38864.9392799999 44402.1229166666 44053.2989999999 33659.6941428571 44925.16835 39524.8213636364 [M+K]+ 206.106 [M+H]+ 244.062 157 1 82 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Phenylethylmalonamide;Pheneturide C07499;C12590
M246T189 3.58062108211091 0.0011769062534746 0.00216450216450216 0.00376002359296221 0.00565386624040257 1 1 1 1.15138439190984 Sc:Vv 0.185516090929376 0.186137240808614 up 3752 M246T189 246.188328108582 246.18651163078 246.190133035795 189.393 183.273 195.709 23 23 2635 810.663142857139 1612.8981 849.149999999999 3298.65882352941 2144.986 2152.35913166247 2433.47649999999 3276.74507142857 3522.60711111111 3823.95368421053 2566.02252941176 4030.90714285714 2846.30357142857 3021.7388125 3311.50533333333 2194.00495147705 3176.89861111111 1122.63384615384 1804.33025315229 3444.778 8138.93052631578 6626.23571428571 10268.2799464286 6516.435375 12697.6824 7741.26195652173 [286][M+1]+ 113 1 91 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M246T237 0.0422703786977021 1.66216237797358e-05 0.00216450216450216 0.000172990431961677 0.00565386624040257 1 1 1 1.75771317721321 Sc:Vv 1.05918835247764 1.43875343684685e-07 down 3756 M246T237 246.217294475174 246.214098867153 246.22104608826 236.891 229.413 243.912 15 14 2719 2308.71170833333 2639.44058704376 1846.845 5913.09262084961 5624.39130510603 3220.15759277344 1648.535 1204.47963636364 488.968300000001 1613.955 969.330666666667 780.938181818181 6116.65276772635 955.860000000001 2115.12888888889 7804.636125 8026.17478942871 2465.37581223708 2557.94636363637 10476.5738850911 3908.35074996948 4308.22804587228 640.593 2911.10668945312 2125.07155151367 501.897 39 4 91 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M246T286 0.0227500862275912 0.000192947206081808 0.00216450216450216 0.000955149600801608 0.00565386624040257 1 1 1 2.03970624545594 Sc:Vv 0.268152328650381 1.52364022386775e-07 down 3754 M246T286 246.191932739187 246.191159433925 246.192730410212 285.759 284.624 286.947 20 20 15037 21438.3454285714 67392.6981818182 42579.1102000001 65086.5078000001 45592.2881052631 46080.7010526314 26025.0481428571 20729.2438421053 18270.7578947369 27999.6521 31238.9869565217 17157.4907317073 18035.105 32305.9019090909 26695.043611111 33146.392631579 67796.6510999998 42704.4926111111 21476.7266999999 34112.2468749999 2666.12438482987 2730.68394886364 465.57417515346 177.638847019361 1413.30396062678 390.535235595703 [M+NH4]+ 228.158 103 5 342 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M246T30 3.41567430239193 5.02381173192029e-05 0.00216450216450216 0.000367319368981261 0.00565386624040257 1 1 1 1.002790128591 Sc:Vv 0.215433500544519 0.176423206854335 up 3757 M246T30 246.220719351619 246.219185032242 246.227884102334 30.419 29.284 43.36 25 24 8006 4514.3311103185 4237 3048.37688888889 3912.17725493691 2917.42533333333 2741.6025 3859.31314285714 2808.8675 4631.70461538462 4779.22176470588 3345.62846666667 3357.585 3318.19275 2655.53357142857 8257.8366 2938.10333333333 2733.92777777778 4673.42 4086.64285714285 2472.77083333333 14461.9517647059 7927.46166666666 13916.5841428571 19621.217 9797.156 14641.9847368421 [M+H]+ 245.215 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M246T303 0.0444329734514135 0.000305413160116542 0.00216450216450216 0.0013383311679054 0.00565386624040257 1 1 1 1.75257505868508 Sc:Vv 0.698373396646074 0.0861998092604711 down 3720 M246T303 245.54176184277 245.536197187849 245.543166926947 302.906 299.976 315.235 19 17 6493 5316.48463636362 10122.8066666667 1315.02799999999 13045.9183571429 17357.6538461538 19595.1171428572 6349.46149999998 4620.36485714285 2783.96685714285 2847.96979777018 1772.35049999998 9451.2303157895 11396.5640526316 2102.15366617839 4863.76666666668 11018.4977777777 3519.456 7976.75856250001 14583.8873333334 2952.07025553385 2988.74759928385 349.358921305339 503.68476969401 1175.5048828125 972.503067016602 861.267562866211 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M246T319_2 5.15312020312362 0.002058197996697 0.00216450216450216 0.00584216172070656 0.00565386624040257 1 1 1 1.21483451029858 Sc:Vv 0.483666803810542 0.101309264707526 up 3742 M246T319_2 246.144329683236 246.140830168312 246.145847764879 319.4475 304.041 321.427 26 20 34942 17354.3015340169 11938.9009926536 4421.67122222222 17961.9011452415 4829.22 18797.2302246094 4784.86579999994 9264.52117857144 17894.828 14576.5107272727 21044.6923076923 8927.79099999996 6092.72999999993 14300.48 3553.57300000002 8681.51253846152 8896.29268965518 15445.3288463246 24922.4908918901 4743.59922580646 19991.3318181819 36263.0196428573 69574.3999999999 29114.325375 99712.3194117645 49186.098 25 2 96 TRUE TRUE 1 score{0.8967}adduct{(M+CH3CN+H)+}name{Val-Ser}labid{n00808} 0 1 1 Val-Ser - Organic acids and derivatives - - - 0 - - 2 Tigloidine;(S)-ATPA C10868;C13733
M246T362 0.116126250228164 0.000666993259760637 0.00216450216450216 0.00243157821860645 0.00565386624040257 1 1 1 1.439970977369 Sc:Vv 0.168231787102938 1.10960303267354e-08 down 3747 M246T362 246.163327709686 246.161944119291 246.164436166723 361.729 358.19 363.326 17 17 7232 12109.11525 8552.72823529409 9465.69776923075 10896.225625 24691.32 4126.71999999999 4923.29950000001 6755.87530434782 6981.98115789474 8048.55461538462 7795.20000000001 7580.92857142856 8845.20509529114 7186.50271428571 4795.44700000001 3577.71322811351 14832.0559999999 5133.49799999998 2597.72048950195 33309.1266666668 2622.34417152405 1962.86440397564 3968.98940860524 284.793640136719 1737.98814840878 1582.96656417847 [285][M+1]+ 51 12 217 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M246T392 27.5448503058858 0.000393699901031125 0.00216450216450216 0.00162070368922372 0.00565386624040257 1 1 1 1.78454571115984 Sc:Vv 0.0567759125462683 0.049998493323777 up 3730 M246T392 246.060679052374 246.059676713596 246.065071452592 391.514 388.228 401.578 17 17 284443 45848.7891199449 18783.102722168 46168.4916297065 9667.35230769227 32988.4215105842 2530.946 410531.603799999 386230.991526315 422894.225263158 377733.507736842 399447.236842104 385736.428789473 372549.496842105 418625.214210527 11706.9819910386 10753.306640625 8971.52000000002 16769.6660936144 11696.9924412778 21800.6522488064 927786.597894736 984406.326315791 1019795.84 705826.309105263 1086135.44531579 932930.076315788 [287][M]+ [M+H]+ 245.054 [M+H-H20]+ 263.065 26 15 654 TRUE FALSE 0 0 1 0 - - - - - - 2 N-hydroxy DAP;γ-L-glutamyl 5-phosphate CPD0-1499;L-GLUTAMATE-5-P 0 - -
M246T409 5.5581102142517 0.000937147407613052 0.00216450216450216 0.00316156156995887 0.00565386624040257 1 1 1 1.28431318543674 Sc:Vv 0.213913972266592 2.23826842967584e-08 up 3751 M246T409 246.180468373229 246.179389950509 246.181113070281 408.7775 402.013 411.728 18 18 11278 6377.17391120063 6140.03823529414 8741.77827373304 6198.75859578451 8322.75018310547 5833.43189239502 10440.6614444445 14686.521 16677.49525 17639.1710526315 19468.4971798168 16441.6 16000.1936842106 21375.2162105262 9547.52000000002 11294.0143648035 5770.24 5876.98949999998 4879.55160361842 6950.8233 26424.4918181818 30194.4530769231 61694.1818181818 18052.9476923077 56972.4054545453 89167.9336266666 16 2 129 TRUE FALSE 1 score{0.993}adduct{(M+H)+}name{Lys-Val}labid{n01049} 1 score{0.9696}adduct{(M+H)+}name{Lys-Val}labid{n01049} 1 1 Lys-Val - Organic acids and derivatives - - - 0 - - 0 - -
M247T104 13.5958289506536 4.79091863052379e-06 0.00216450216450216 7.84840079115852e-05 0.00565386624040257 1 1 1 1.55579936438907 Sc:Vv 0.248264029228538 0.0519845112322917 up 3787 M247T104 247.132446211408 247.131693879452 247.133464845264 104.347 100.417 123.361 14 14 17311 15499.2591522217 16244.3311821832 10069.58475 12710.3511188786 12129.1484518612 13497.9488509741 94235.1323333333 62385.39 52899.4766666667 58927.2010879517 50275.451625 64382.2351 59431.4211428572 38075.3666666667 10109.9669362118 6856.94445503049 15519.6972487694 10059.8568933848 7659.18264770508 13399.8510584398 127579.064933333 199254.11 240236.199351351 134620.782705882 217606.2178 307318.63516129 [M+H-H20]+ 264.14 147 11 267 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M247T195 6.08984288636301 6.93571106715672e-06 0.00216450216450216 9.90803827661745e-05 0.00565386624040257 1 1 1 1.22600070065759 Sc:Vv 0.129125490995533 0.0169931093496309 up 3773 M247T195 247.059355538563 247.058817207334 247.065994425983 194.93 186.605 209.193 17 16 17281 11779.1560317531 5089.33692248114 7792.33636363637 5011.42691639491 3377.87272727273 7007.17178889683 29697.8531578947 27138.2475 27251.224 36351.7504 31763.841 29036.8417391304 37112.2179310345 32007.5637391304 7023.55964660644 3979.18092600505 6040.7189471905 3715.33903503418 2890.61533203125 6189.93313903809 115966.3065 107071.518782609 48110.4485714286 62269.4873571428 42025.7518947368 57113.82253125 76 16 309 TRUE TRUE 0 0 1 0 - - - - - - 3 2,3',4,6-tetrahydroxybenzophenone;cycloheptadienyl;sinapate 2346-TETRAHYDROXYBENZOPHENONE;CPD0-1681;SINAPATE 7 Glycerophosphoglycerol;Isopimpinellin;2,3',4,6-Tetrahydroxybenzophenone;Pimpinellin;Sinapate;2-Benzylmalic;3-Benzylmalic C03274;C02162;C06355;C09285;C00482;C20653;C20654
M247T262 5.92355515448378 0.00700419370709495 0.00216450216450216 0.0155169220678944 0.00565386624040257 1 1 1 1.11260486649632 Sc:Vv 0.0673185062102038 5.60578058551367e-08 up 3778 M247T262 247.079263453749 247.077640289623 247.091546875252 262.455 259.172 279.008 30 26 61818 24171.7253636363 19895.299 34427.1651428572 26017.8406363636 26199.9823777777 22733.3254193549 63574.7691333333 76303.6269600002 71654.9086666669 66656.5984615385 63023.6820000001 62963.7120000001 65369.7660000001 64744.8068000001 19253.6092173913 19911.1035789473 17522.4442105263 24024.3828837209 17893.8023225807 20574.357375 88215.0493333334 66764.8292173914 521311.845115385 93519.6746842106 279846.643428571 185538.562952381 [M+H]+ 246.078 59 5 168 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M247T286 0.0440417565242643 2.97388644472519e-05 0.00216450216450216 0.000259530685292616 0.00565386624040257 1 1 1 1.81130821655087 Sc:Vv 0.345747188092818 0.0449456743993593 down 3796 M247T286 247.176220974619 247.17503482857 247.177041786346 286.354 284.037 289.136 22 22 41331 199629.64 130744.200413793 152673.882545455 212218.367 153816.515454546 124907.52456 62363.73768 47226.8636521739 42169.8050526317 72088.5208 66386.0763333332 32268.8266666666 37786.6291666666 85172.1152173915 88998.1973913043 91043.2170909092 166322.176086956 107372.082461538 70254.9301904761 190064.053142857 2785.14142857142 3584.99400000001 11013.0219184028 12231.7753838433 25277.3444354718 19788.0330688477 [294][M]+ 103 13 239 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 L-(+)-Anaferine;Cuscohygrine;D-(-)-Anaferine C06183;C06521;C11358
M247T303 0.134379496631471 9.71049621723884e-05 0.00216450216450216 0.000579348182244362 0.00565386624040257 1 1 1 1.54940756662423 Sc:Vv 0.639718019434333 0.0478780891136312 down 3771 M247T303 247.059503837134 247.047537767749 247.062263442942 303.17 294.413 320.157 31 25 62399 169147.491157895 149069.447571429 98090.9266666666 131279.621176471 187929.418133334 199202.5722 313286.953200001 227615.522850001 107804.777181818 77231.4102 56999.4098333333 144152.376380952 138894.16495 43703.1269230769 125083.728 105322.135764706 115544.012047619 139822.513333333 151018.677 128964.123058824 86076.6763333332 22085.849855211 18139.7163636364 47018.2672340425 10141.0984615385 25912.4914285715 [290][M]+ [M+K]+ 208.096 17 6 67 TRUE TRUE 0 0 1 0 - - - - - - 3 2,3',4,6-tetrahydroxybenzophenone;cycloheptadienyl;sinapate 2346-TETRAHYDROXYBENZOPHENONE;CPD0-1681;SINAPATE 7 Glycerophosphoglycerol;Isopimpinellin;2,3',4,6-Tetrahydroxybenzophenone;Pimpinellin;Sinapate;2-Benzylmalic;3-Benzylmalic C03274;C02162;C06355;C09285;C00482;C20653;C20654
M247T304 0.171155524154562 0.00340427442485431 0.00865800865800866 0.00864450419287518 0.0176845392272772 0.944444444444444 0.75 1 1.28464163936144 Sc:Vv 0.254831098990663 0.116054859694275 down 3761 M247T304 246.558509582141 246.557148768838 246.560454259025 304.404 301.152 309.206 21 21 9227 44285.0447368421 9586.51942857148 4195.60384695871 17697.6800000001 7512.99600000004 25997.4090909091 10888.4654117647 8876.85563636361 9590.67200000001 7807.77050000002 6246.72107696533 9922.45976470588 11132.515875 14227.328 7390.3708235294 10240.9049523809 6451.44750976562 16394.133 12712.0429230769 7037.57764705881 17652.2902142857 7604.71222222223 1689.63765869141 2393.13428571427 3336.84921264648 4176.855 [M+Na]+ 223.565 [M+H]+ 245.547 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M247T391 3.21759821757106 1.96247507351615e-06 0.00216450216450216 4.35336215836402e-05 0.00565386624040257 1 1 1 1.02281881678085 Sc:Vv 0.0522407992454312 0.0522412578565929 up 3774 M247T391 247.063411319459 247.062879548282 247.06423350619 391.496 388.228 392.535 14 14 37126 24310.3403320312 15806.1145460341 26311.9998168945 25449.5703887939 27031.1970706516 34946.0398164637 49556.6849999999 44573.0296666667 48825.3971999999 44615.7421111111 49332.70776 48357.7258947369 44002.9333333332 46478.8605882353 14800.183851454 17172.5621965196 18140.1525488959 19230.4495171441 13927.5022384644 18272.8433685303 104806.593375 110204.252631579 114103.68 82882.7364444445 125244.076210527 103267.326315789 [287][M+1]+ 26 11 175 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M247T479 26.1882063214551 0.000562960608690204 0.00216450216450216 0.00214475951923873 0.00565386624040257 1 1 1 1.67054333805785 Sc:Vv 0.511626381919378 0.229081848682414 up 3760 M247T479 246.501388479767 246.500268483825 246.502398850975 479.112 475.486 502.17 17 14 5985 915.772796630859 0 81.3101770019531 1077.15484149639 424.15048828125 1357.42273330688 10108.433030303 15120.470875 16112.5221052632 19161.0104 22131.9038461538 24686.1566666667 37246.9524999999 6148.3625 2068.36726262019 63.8841778790509 43.5561549974524 630.798438439002 402.249866626881 955.507746769832 46740.1600571429 51393.6895185185 15610.896 21921.47025 14499.5433333333 38136.4417714286 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M247T480 6.43559712038973 8.78229475108837e-05 0.00216450216450216 0.000538058568986691 0.00565386624040257 1 1 1 1.06349189802584 Sc:Vv 0.564678279610512 5.8223457215683e-08 up 3766 M247T480 247.001992514248 246.997290935821 247.003407867322 479.596 475.876 492.023 20 19 3675 3251.91284577743 949.320000000003 1144.94326923077 979.238812499999 3157.59887429942 3774.21470310377 7362.63225806451 8498.4634736842 7022.49257142861 12851.0524137931 11946.4344642857 17698.014 23508.0180689655 3522.298 1712.5432 1218.55447387695 496.570000000003 1726.8337641177 1044.00114440918 1761.58149464925 24364.3817391304 31816.3866071428 10314.6962962963 10404.4382857143 7085.656 17930.0705714286 [M+Na]+ 224.007 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M247T84 4.40466287897702 2.28935476066565e-05 0.00216450216450216 0.000212012971204968 0.00565386624040257 1 1 1 1.22501048553789 Sc:Vv 0.168469989798139 0.165621983200642 up 3786 M247T84 247.132443597625 247.13176803783 247.133284859329 84.3295 80.183 91.774 20 20 22309 18161.7131707317 12061.0835714286 24735.1166603774 22848.9503125 11218.3566769191 9903.76000000001 28867.3625454546 32353.2376086956 45360.6531162791 30792.1023529412 32674.1863306949 28349.771 32808.708 30856.3164 23656.782 6875.85978816106 26283.3065714286 18313.4182058824 22708.6849350649 18547.5235384615 80047.5573333334 93089.4947368421 62113.591117096 95939.84 138901.103 80453.9585658482 [M+H]+ 246.127 109 9 205 TRUE FALSE 0 0 1 0 - - - - - - 1 lacinilene C CPD-9754 13 alpha-Santonin;Achillin;Ambrosin;Aromaticin;Desacetoxymatricarin;7alpha-Hydroxydehydrocostus;beta-Santonin;Xanthatin;Xerantholide;Zaluzanin;Zederone;Zedoarol;Isozaluzanin C02206;C09287;C09292;C09300;C09394;C09476;C09545;C09601;C09605;C09606;C17085;C17490;C17912
M248T286 0.107814818035737 6.79060741315919e-05 0.00216450216450216 0.000448775555685849 0.00565386624040257 1 1 1 1.509498431938 Sc:Vv 0.343145103415246 0.227957692356269 down 3833 M248T286 248.17867080954 248.176792256235 248.179610378879 286.048 284.037 287.472 17 17 6461 24479.9784444444 18338.66428125 24544.9696250001 30766.0127142857 21034.2587500001 17913.6272173913 7223.13936 4662.46841176471 9798.40383513077 10160.8962554932 7021.96238709677 4078.05500000003 6855.52048165458 10841.7285714286 12441.296 15346.675 20193.5887619048 16026.4208181818 11455.2069523809 26105.6281666667 7072.11277770996 7186.94851286515 2018.83585523522 2130.10792873217 4587.38818359375 4117.29061057351 [294][M+1]+ 103 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M248T29_1 0.100257394420636 0.00167805777442161 0.00216450216450216 0.00495109929076346 0.00565386624040257 1 1 1 1.52330872862502 Sc:Vv 0.286386002537407 5.17941140078148e-08 down 3809 M248T29_1 247.970387536527 247.967853043649 247.973484900153 28.588 26.936 31.246 16 16 2392 8437.688 675.236 1244.23 1529.02769230769 3211.31692307692 1380.70725 1001.238 1634.76866666667 2224.6867 1290.63499622345 1076.58105765449 1627.67008333333 1232.3034 1199.42294117647 1387.75827272727 2186.967 525.577333333333 515.070555305481 1883.52 1603.62641835213 510.19554233551 62.9325076209174 546.717716640896 461.202350616455 41.6665678024292 123.106475830078 [M+Na]+ 224.973 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M248T303_1 0.0828511327866573 2.29701384305118e-05 0.00216450216450216 0.00021247829860545 0.00565386624040257 1 1 1 1.7336995520772 Sc:Vv 0.691496037661532 1.82124034478826e-08 down 3806 M248T303_1 247.561310885173 247.558879108041 247.56355170771 302.528 301.296 305.427 23 23 16062 36469.0823125 38573.1424000002 27287.8566666667 32497.3061111111 43836.7813333333 47898.2554375002 72518.6515925927 50964.6812727274 25030.7366666667 17672.3108 14163.2177142857 31402.4883157894 30995.24925 3769.83324999999 28758.6000000001 27193.0398749999 21366.6 35721.4687500001 37041.1611666668 34409.6114999999 15721.5301153846 2223.80518798828 1706.0212097168 1923.39 1536.5958366394 1691.04 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M248T398 0.287612126854457 4.16168998188546e-05 0.00216450216450216 0.000327150911608529 0.00565386624040257 1 1 1 1.1266778259486 Sc:Vv 0.134120191113322 0.0969102856743211 down 3825 M248T398 248.112300836769 248.107135107737 248.113071340866 398.019 384.876 400.948 24 23 25289 125141.0795625 60903.4020000001 95493.5723809522 55163.7517058823 94849.4237272727 95032.106852941 47850.9348571428 55620.4831875 58910.7671250001 59706.1033548388 56583.7458387097 60473.8790322582 53471.4483870968 70981.4128064516 53145.231 49551.4302941177 63477.8957 108797.265909091 71239.79871875 87987.5752999997 39873.3176470589 39763.3399999999 34150.1971412941 49267.9018702652 39375.9235145306 19085.3063076923 [296][M]+ [M+H-H20]+ 265.116 18 10 385 TRUE TRUE 0 0 1 0 - - - - - - 1 linamarin LINAMARIN 2 Linamarin;Valinopine C01594;C19976
M248T419 0.0981813004100475 1.18370267131537e-07 0.00216450216450216 7.5225904360296e-06 0.00565386624040257 1 1 1 1.58900336173327 Sc:Vv 0.0659350090897248 0.0498210542268266 down 3824 M248T419 248.112336874353 248.111437961429 248.112849505836 418.588 414.654 424.954 27 26 199744 799196.021999998 385059.338999999 341794.718571428 465398.314333334 549226.145263159 779786.464100001 269077.008947368 321979.43715 298584.23705 311562.258 293587.910999999 319661.832857142 321543.851571428 296886.405 252841.211190477 284138.312 175452.717619047 655921.724 375019.77505 370545.199199999 104806.715789474 78536.94 46964.4425106383 89558.4763636364 48605.3228571429 61839.3659999999 [M+Na]+ 225.124 14 16 424 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M248T459 0.067176730888848 4.58414064284411e-06 0.00216450216450216 7.63395772491759e-05 0.00565386624040257 1 1 1 1.64439762277443 Sc:Vv 0.180371482237073 0.0657934753092705 down 3812 M248T459 248.031104292231 248.02992572448 248.032311281498 459.077 453.842 462.356 21 21 5126 27021.8521428572 19804.1760000001 22659.491904762 15943.2690909091 19535.3882307692 18935.2814285715 14712.1315789474 16443.1366666666 13935.0261111111 13208.5207647058 12102.7725000001 12067.4350000001 10719.585882353 8348.87999999999 26696.5468965517 19956.17415 34457.444090909 19230.876 17586.2499583333 27919.4083636363 2170.36254882812 2103.22 936.620754665799 1269.57568359375 547.36695183648 1463.00211639404 80 6 56 TRUE FALSE 0 0 1 0 - - - - - - 1 pyridoxal 5'-phosphate PYRIDOXAL_PHOSPHATE 4 Pyridoxal;N-Benzyloxycarbonylglycine;p-Hydroxyphenylacetylglycine;3-Carbamoyl-2-phenylpropionic C00018;C03710;C05596;C16591
M248T479 83.6702087758673 7.21068856546095e-06 0.00216450216450216 0.000101285621820937 0.00565386624040257 1 1 1 1.92360967817816 Sc:Vv 0.673680681592052 0.0615494828812776 up 3805 M248T479 247.500612677273 247.499662170098 247.501695479058 478.7835 474.856 483.209 14 14 3971 0 70.2164784307065 65.3910668414572 546.661445617676 167.950407608696 349.870034922724 4279.73758333333 8957.58932432431 11003.378 9776.36266666668 12243.5715517241 28191.7989130435 20290.5973913043 3594.51399999999 691.795333333331 58.2939990234375 36.5086170543324 269.755783081055 74.39384765625 0 28157.4333265306 28022.82896 9711.49111111114 11719.9905 8775.81333333334 18772.444 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M249T275 0.211568062739644 0.00601728760045787 0.0151515151515152 0.0136785093423401 0.0286669397548059 0.916666666666667 0.693055555555556 1 1.11639343533423 Sc:Vv 0.333310954411704 6.26460061558819e-09 down 3856 M249T275 249.059063985748 249.05192100299 249.061265969567 275.197 273.075 277.919 15 15 3759 10170.3859659831 5425.17999999999 1939.72085714287 10910.0495 9112.84000000001 13656.0822222222 6824.99775000003 5353.91825417911 5570.76642036438 5974.87188720703 5367.59650735294 3535.72114285716 9787.94885714284 9167.33999999998 9126.68502807617 2195.8048 3923.70000000002 9467.705 9223.08933333333 6699.97406005859 5978.1587677002 6238.55697195871 7693.30303237018 10240.80885 3430.59200000001 8054.68664705883 [M+2Na-H]+ 204.091 15 2 14 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 7 L-Tryptophan;D-Tryptophan;Tryptophan;Ethotoin;Vasicinol;Idazoxan;Nirvanol C00078;C00525;C00806;C07839;C10743;C10968;C14916
M249T278 0.069404693518904 0.000141628742340902 0.00216450216450216 0.000765224781113045 0.00565386624040257 1 1 1 1.75845291827181 Sc:Vv 0.455868452850026 0.115414512048766 down 3849 M249T278 249.009020084928 249.007315164804 249.012450292253 277.703 260.71 279.254 19 17 10936 61481.2723913045 13773.238886783 18407.786 23438.5929375 39786.1756842105 35159.4423157894 18175.4355 11360.7114305998 4852.47419084821 5278.46181818181 7510.01985248767 11405.476875 15379.1529411765 17070.816 28663.2428571428 14073.9885 5255.45454545455 26422.7428181817 17882.1186041667 20984.1588 7353.06062397204 3506.69014115767 1261.45068359375 9603.37900000002 1252.57572605299 6231.99058064516 [M+Na]+ 226.022 45 1 248 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M249T311 0.143537188554477 0.000118364527936308 0.00216450216450216 0.000666480725549412 0.00565386624040257 1 1 1 1.30394597273928 Sc:Vv 1.56122685263136 0.103306003880271 down 3840 M249T311 248.532777638108 248.525856108799 248.53873317142 310.8605 301.278 319.324 14 14 5691 1777.75 4477.74416436089 3307.43399586397 2930.71387499999 7400.70736694336 6366.3329805073 5671.21466666667 4422.65963636364 4055.25459899902 3076.0548 2382.14285714284 777.461999999995 5334.93621826172 37593.778 1523.36159999999 4367.17529296875 2678.50721178557 2257.66545454547 9278.40831707317 4757.4084087171 3577.04769219293 7576.70149739583 4238.98108588325 19808.3557142858 14216.6247826087 10044.1289 [M+H]+ 247.529 [M+H-2H2O]+ 283.554 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M249T333 0.189898437246375 0.000489236250922697 0.00216450216450216 0.00191412665627226 0.00565386624040257 1 1 1 1.37275929854837 Sc:Vv 0.27089836361284 9.5241806330189e-09 down 3842 M249T333 248.817860123323 248.815842326043 248.820163814739 333.415 328.236 339.38 21 18 1367 5718.40560000001 8166.90383333333 4907.9745 8420.91564559937 7137.54434782606 7076.17083333332 5665.57084210527 7193.86974243164 7182.80305297852 5270.54088235295 4119.81984615387 4731.38499999999 8574.15851851853 8406.24767801036 5948.30363636365 4917.11266666669 2140.4925 4283.52 7440.98585714285 6032.25884593617 7038.63333333333 3293.09399999999 5368.09289285411 1195.81010298295 5636.90860748291 3096.32083333333 [M+K]+ 209.855 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M249T354 0.139636460592192 0.000280331342837377 0.00216450216450216 0.00125317703336085 0.00565386624040257 1 1 1 1.38292177742887 Sc:Vv 0.153070606746573 5.52809839754152e-09 down 3843 M249T354 248.895667645597 248.89413703166 248.896735009224 353.9855 350.85 363.584 20 20 4653 19370.5014285714 10953.1453846154 6073.04888888889 37171.6753333333 30262.5076190475 30943.2800000001 10906.6028571429 14483.6118688525 14456.8987272727 13168.5043478261 12801.2604166667 16070.4761904762 11248.6115625 15775.9053461538 11106.06 13076.8042857143 18750.15 5064.70391424771 7699.93818181819 14161.2986666667 4376.89391235352 5498.99173958071 1929.5693766276 4562.61866666666 2046.63728841146 2188.82181959886 49 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M249T357 0.0601948131875335 3.62130599461345e-06 0.00216450216450216 6.57032323744912e-05 0.00565386624040257 1 1 1 1.64427305791439 Sc:Vv 0.270640155419139 2.35046578569499e-08 down 3855 M249T357 249.061088045667 249.05945300374 249.06161432043 356.544 353.37 358.972 17 17 18339 15888.8123999999 18286.6024999999 52072.4213333332 17092.3305555556 18502.2438666667 8672.36461538461 8755.39836363642 6266.7077331543 4531.5592631579 5594.33684210527 5612.96769230771 4528.07820951022 7332.345 3610.68571428571 20653.9323529411 30468.8253333334 2052.9196472168 14031.2116666666 44826.6588235295 9118.10833333338 2137.25986480713 2828.65577799479 1830.55877216046 1200.46686008998 2616.50434758113 1710.29358927409 [M+Na]+ 226.073 134 3 14 TRUE FALSE 0 0 1 0 - - - - - - 2 4-amino-4-deoxychorismate;3-chlorodiaminopimelate 4-AMINO-4-DEOXYCHORISMATE;CPD0-1502 2 5,10-Dihydrophenazine-1-carboxylate;(10aS)-10,10a-Dihydrophenazine-1-carboxylate C20981;C21412
M249T424 0.221371477446371 0.000505204678171277 0.00216450216450216 0.00196029419183489 0.00565386624040257 1 1 1 1.2021605595609 Sc:Vv 0.172478406924457 0.0519627990586701 down 3867 M249T424 249.107848090213 249.105995737316 249.117145785766 424.041 397.408 428.508 32 26 32335 94700.7188235294 45828.5831249999 37975.2565238095 131039.85375 73580.6554117644 152914.144736842 67944.0426666668 52782.5417727272 56417.8446829268 46773.0818181818 44814.9939090908 47144.1300000001 48192.3704545455 35320.7223529411 42723.45 58084.8392857144 68211.443117647 74928.4412499999 47555.0547727272 58937.6044 16171.57388 31474.0556307692 24288.1125 33889.4424 19629.58 22688.2504761905 [M+H]+ 248.107 20 1 138 TRUE FALSE 2 score{0.8522}adduct{(M+CH3COO+2H)+}name{N-Acetylglutamine}labid{S0265};score{0.8502}adduct{(M+CH3COO+2H)+}name{alpha-N-Acetyl-L-glutamine}labid{S0066} 0 1 2 N-Acetylglutamine;alpha-N-Acetyl-L-glutamine HMDB06029;HMDB06029 Organic acids and derivatives;Organic acids and derivatives -;- 2490-97-3;2490-97-3 25561;25561 0 - - 4 Prenyl;3-Dimethylallyl-4-hydroxyphenylpyruvate;Pyriculol;Mycorradicin C10487;C12456;C16788;C20426
M249T468 6.57569328058341 5.32145554997379e-08 0.00216450216450216 4.70408668428886e-06 0.00565386624040257 1 1 1 1.41642455101381 Sc:Vv 0.263333094628428 0.10600571840405 up 3858 M249T468 249.071047046237 249.070084518183 249.072043079933 467.946 456.366 472.108 27 26 13670 15669.26 11394.0564705882 10635.8221052632 14745.869 13597.6572727272 14060.9454545454 24368.097368421 22128.16336 22684.6401428571 31668.5775 24726.976631579 24089.09052 19292.3088484848 10434.5935714286 11620.0294736842 11570.5194347826 16638.71 9984.05904761905 7453.57600000001 14112.835 79101.7115769231 89130.4457142858 40624.6648888889 60779.7629999998 57059.3081052631 62894.6941379311 37 2 79 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Dapsone C07666
M250T111 0.0829154689356208 4.79617226072737e-08 0.00216450216450216 4.36197862230294e-06 0.00565386624040257 1 1 1 1.6534404610177 Sc:Vv 0.341081309270141 0.169135603253306 down 3882 M250T111 250.023895017652 250.022635861695 250.025504713574 110.872 101.909 118.905 14 13 1077 8246.86956521739 5718.28638297872 3672.90809523809 5671.2157 4775.89904761905 9304.03488278389 2986.98075 1913.38686847687 2743.4560911996 2737.08203966864 2445.809625 5157.96 4218.2737826087 4143.78024 2745.12807692308 3318.23967627323 2151.30588235294 10357.8578181818 3815.60108184814 3408.69675381978 1271.35570220947 970.306721348916 741.992156456257 869.687219238281 532.849631609236 791.619008844549 130 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Alendronic;Nicorandil;m-Chlorophenylbiguanide C07752;C13280;C13646
M250T152 0.263221349445695 0.0009366423137513 0.00432900432900433 0.0031607645472945 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.06676873508853 Sc:Vv 0.384489970450896 0.19116324175908 down 3897 M250T152 250.143142681965 250.129797323042 250.143878437104 151.929 138.908 158.031 14 14 4687 30268.8225 22106.3015471428 45290.0478722357 43898.4095616495 12620.16 49577.9634677419 7457.70441176471 8959.49888888889 22661.7552514845 15097.086 18363.486744186 14328.7303793103 22461.2045130236 23056.5363606771 29458.8223333333 47824.6451830986 6604.60500000001 10976.7166666667 15660.0593271563 12784.2 26009.2983349216 24767.2612636021 13467.9869262695 8903.53199999999 14644.4574449327 16326.1511041978 [M+NH4]+ 232.101 101 4 50 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Cryptolepine C09142
M250T324_1 0.0499408719193865 0.000164867531862943 0.00216450216450216 0.000851272539355564 0.00565386624040257 1 1 1 1.71685042602749 Sc:Vv 0.492873390030313 0.13444641022816 down 3876 M250T324_1 249.987323842062 249.986244739953 249.989761036952 324.485 319.192 329.644 18 18 30034 35798.3472412109 14822.9293823242 19324.1088799371 5202.43333333333 39705.6895446777 68819.9187147352 7703.04959999997 4463.40416666667 4516.39349999999 4327.66714285713 5035.25374999999 3580.2 5366.40000000002 12110.5037231445 5496.78937500001 4636.44787499999 3512.55571428572 16274.9275817871 5237.05071428571 7986.55999999997 4954.68888888892 5993.25726315789 3902.25409090908 1670.82127272727 4149.68625000001 3178.501171875 149 7 10 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 3-Amino-4,7-dihydroxy-8-chlorocoumarin C12469
M250T324_2 0.0955748617248524 3.69709790838608e-05 0.00216450216450216 0.00030039239881752 0.00565386624040257 1 1 1 1.59558165738804 Sc:Vv 0.16377619637657 0.0133194583066831 down 3879 M250T324_2 250.023309278039 250.02245373127 250.024397996561 324.32 319.192 328.973 22 22 30034 36693.3110526317 13438.5484615385 22306.2403571428 29010.2075 39024.0424999998 69613.9212000001 15564.5674736842 14089.4277647059 13166.7673846153 17884.9042105263 15421.2566666667 10824.5028571428 13365.8710526315 11036.15625 10251.948 10206.8246923077 10185.8386230469 15699.2116666666 16631.6104210526 12151.68 10405.1598917643 4017.89505263158 4736.08730316162 3418.85988888892 2834.66000000001 6037.32551574707 [M+Na]+ 227.036 149 1 14 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M250T378 4.16850130317531 0.00312510263569617 0.00216450216450216 0.0080769029870037 0.00565386624040257 1 1 1 1.04459623279969 Sc:Vv 0.0606007127976465 0.0532608708735963 up 3900 M250T378 250.164322268994 250.161496704779 250.165211182023 377.757 359.387 381.437 22 21 15379 4063.37487357003 15067.2386666667 20224.6695652174 35397.08 10621.624 11836.9514285714 39962.2358571429 47784.38616 45115.9522857144 47397.6000000001 44866.4347826088 46026.7274999999 45676.7634782608 43278.0843478261 6273.20670942827 2432.90666666668 10525.0175789474 3977.70050464977 6576.6085045856 3718.71443731135 95559.6945000003 91255.5680370369 86860.5607692309 77980.1875 90434.3615999999 88491.50072 [M+CH3COO+2H]+ 189.138 3 9 96 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M250T485 0.284432117522043 0.00415795720670395 0.0151515151515152 0.0101674506820338 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.14053461644855 Sc:Vv 0.346876586530805 0.290715959809119 down 3888 M250T485 250.092715569261 250.092137904334 250.093494572127 484.699 481.033 492.15 20 20 17608 163942.334761905 118722.120752577 96946.7250000001 308344.833523809 278122.758913043 280223.920671053 121384.023594595 275621.923392857 146936.504 145568.453735294 122827.87125 108640.839243243 125517.778064516 135093.024190802 74479.9617692306 86195.8706896552 70092.7931428571 61680.0800000002 62199.0543333334 72917.3317222222 23463.4199473684 50265.7852188913 63045.702196757 40893.1881075772 198364.667364706 67453.0527464401 132 24 141 TRUE FALSE 1 score{0.9999}adduct{(M+H-H2O)+}name{Adenosine}labid{L0016} 0 1 1 Adenosine HMDB00050 Nucleosides, nucleotides, and analogues C00212 58-61-7 60961 1 porphobilinogen PORPHOBILINOGEN 1 S-Acetyldihydrolipoamide C01136
M251T164 0.24286460661795 0.00376944965531415 0.0151515151515152 0.00937339669998488 0.0286669397548059 0.916666666666667 0.75 1 1.04762734705421 Sc:Vv 0.412734338567211 4.92113447853536e-06 down 3938 M251T164 251.147828781626 251.144509604098 251.150622981556 164.439 142.916 177.851 19 18 2734 6142.81125000001 8736.61457142857 10498.2661408451 14824.3023255814 12102.1851612903 5904.25082352941 5484.3805 14666.8487132679 16867.1087860107 8311.01104347827 5369.69663265306 13100.8794126157 13534.9795392907 7936.95362962964 1995.432 15079.8203125 3798.20296296296 10641.7608905661 15532.2810815175 11371.9641843049 7339.59666666667 9649.30521739129 2207.38199999999 2560.51125 4179.88066666668 8692.5845 27 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 4-(γ-L-glutamylamino)butanoate CPD-9000 1 N(omega)-Nitro-L-arginine C04337
M251T25 4.63642914261345 0.0016839548891417 0.00216450216450216 0.00496694872845935 0.00565386624040257 1 1 1 1.06046935358023 Sc:Vv 0.342792314047306 0.264975488699384 up 3921 M251T25 251.046217041567 251.044392567698 251.046593319812 24.783 23.584 27.119 16 16 4552 1465.21857776642 1936.0265625 1751.27950724433 1801.29165649414 1683.37666141286 1573.10344444444 2391.72621428571 1452.98155 1364.46295238095 1880.28723885031 1134.18785714286 1869.94310866462 832.293818181818 955.335714285714 3116.45992415292 1863.43489265442 1957.4184 2246.76257142857 2693.2334375 1453.88298310174 2391.81692307692 8005.46576923077 10633.1917058824 6975.40661538461 7127.29984615385 7320.49323076923 30 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 pinosylvin;benzylbenzoate;(S)-benzoin CPD-438;CPD-6443;CPD-13932 11 2-Methyl-4-chlorophenoxybutyric;Benzoin;Pinosylvin;(+)-cis-3,4-Dihydrophenanthrene-3,4-diol;trans-9(S),10(S)-Dihydrodiolphenanthrene;Benzyl;4,4'-Dihydroxystilbene;Anthracene-cis-1,2-dihydrodiol;Anthracene-9,10-dihydrodiol;(S)-Benzoin;(R)-Benzoin C18529;C01408;C01745;C04468;C11428;C12537;C14233;C16203;C16205;C20227;C20228
M251T278 0.119769428764437 0.00403616620988672 0.00216450216450216 0.00991914843846952 0.00565386624040257 1 1 1 1.5986971337599 Sc:Vv 0.485890267609203 0.19198819071429 down 3916 M251T278 251.007248522788 251.005025942798 251.013026531624 277.725 255.882 279.957 16 14 5468 25743.041 3814.57666666666 7398.94400000001 9519.39736363632 15829.908 12763.5928421052 5169.89296551725 7566.73587690081 3549.68807601929 5188.29665047782 3235.3047921317 6733.67505821815 11192.9598529412 2858.7928181818 9746.23924999999 4390.58215384614 7214.81164550781 10180.728 6363.63571428568 12644.5688333333 4329.62397984096 2248.70825805664 178.244514016544 5939.05591964722 0 3120.78268229167 [M+K]+ 212.04 45 1 15 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M251T279 0.204911299736463 0.000280933000115844 0.00216450216450216 0.00125491234132294 0.00565386624040257 1 1 1 1.20305948272193 Sc:Vv 0.530702742196281 0.0966469275194743 down 3925 M251T279 251.07774265474 251.076840216107 251.078766529277 279.1915 270.167 281.311 22 22 15379 66805.9466666668 40043.8498749999 61913.4140000001 19602.6537000001 21827.1564 43788.70625 49268.8185999999 44347.8588235294 22467.687474301 21737.1268795238 19581.9566666667 23048.9082666667 29901.1666818183 3110.28342857142 25404.3636 33860.8552 53657.0392499999 34340.76 4570.475 63910.49625 18636.0835294118 7377.5210625 3688.4625 10095.0345953078 2470.79427809942 4674.60804761904 [306][M]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M251T304 0.0842706536690688 0.000465213748202253 0.00216450216450216 0.00184078773257316 0.00565386624040257 1 1 1 1.69962102176166 Sc:Vv 0.672830064095767 0.055871855003411 down 3905 M251T304 250.557011737623 250.556549424009 250.55831886621 304.2335 303.256 308.187 18 18 15379 66231.7556250002 54966.59375 56964.9768750001 34612.2433333334 44744.6713043477 62729.4636956521 47572.6513636363 35758.5454545455 17452.0021875 12548.8433707101 8108.93176470588 25525.2084000001 20809.8421764706 2917.10999999999 19272.0631304348 10400.2907843339 19941.1657142857 30588.0563043479 16198.5449375001 28009.2769999999 5790.53341996042 1096.63386937192 4060.65061870374 3106.30356638055 4814.98162231445 5353.0546875 [M+CH3CN+Na]+ 186.538 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M251T336 0.28350112210269 0.000735742429580287 0.00216450216450216 0.0026244307477474 0.00565386624040257 1 1 1 1.05612316313844 Sc:Vv 0.0539595113305116 2.98972626689492e-09 down 3907 M251T336 250.911329230873 250.910441651335 250.912468948213 336.101 322.251 341.193 36 26 15379 55859.384368421 25833.1642631579 22809.2564705882 61699.383 78005.2999999999 52737.3153488372 50222.1206666667 46211.7941818181 41278.4821428573 41492.6866666666 43594.4199999999 45411.1340909092 42733.3500000001 44348.9614285714 30837.4000000001 56593.8240000001 35927.0061999999 40371.924625 31663.13895 43114.4668421053 7997.80666666668 13515.8464 22469.8282857143 16586.0260434783 20892.6103448276 18794.4534 [304][M]+ [M+H-2H2O]+ 285.918 78 1 26 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M251T36 3.51541802032 0.000259220571202021 0.00216450216450216 0.00118770703648564 0.00565386624040257 1 1 1 1.04403252952278 Sc:Vv 0.361672240304074 5.00173033204971e-08 up 3934 M251T36 251.127017983461 251.123049988333 251.134266613194 35.645 31.025 60.204 31 22 7024 5461.15725159645 4686.24005882353 8138.05852360196 5169.65769743919 3787.44 3262.60307692308 19755.494 9551.86666666667 9472.41738461538 6886.52461538461 7430.53923076923 12898.226 9237.35684615385 11992.9477777778 5744.86159459459 4458.08468181818 2046.1 7922.16331958771 2118.33333333333 2096.62333333333 20358.5268 21324.4294444444 21698.761117647 23775.8073333333 19137.2366666667 19037.4141176471 [M+H-H20]+ 268.14 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M251T363 46.5392243015796 2.50172009362709e-05 0.00216450216450216 0.00022625171646749 0.00565386624040257 1 1 1 2.04048307422974 Sc:Vv 0.224336704510012 2.34966480473607e-07 up 3911 M251T363 250.971438973519 250.970348598757 250.97254210988 363.221 355.807 366.914 25 25 435981 4140.75466666667 6966.58050000001 68784.2073554993 26813.4739583333 7486.8825 5139.73928571427 81105.0166666669 188678.485333333 183159.681088235 151014.475352113 182048.588239437 177356.1175 150654.433844828 169216.8589 28490.8792999999 20051.8608 24740.4705882353 10879.4838461538 17790.4637894737 9280.47499999999 588843.343636364 833747.418 248049.896379311 2360257.10000001 347560.711714286 449216.009047619 [305][M]+ [M+K]+ 212.008 70 6 12 TRUE FALSE 0 0 1 0 - - - - - - 1 (2S)-2-hydroxy-3,4-diketopentyl phosphate CPD-10551 4 2-Phosphinomethylmalate;(4S)-4-Hydroxy-5-phosphonooxypentane-2,3-dione;3-Hydroxy-5-phosphonooxypentane-2,4-dione;3-Phosphinomethylmalate C17947;C20959;C20960;C21372
M251T39 8.89926810104093 1.56870502514473e-05 0.00216450216450216 0.000166749378685712 0.00565386624040257 1 1 1 1.42821232309815 Sc:Vv 0.275131488616121 0.265340333022013 up 3939 M251T39 251.163367891545 251.161940760484 251.164729478767 38.563 29.967 44.66 30 26 8756 12995.99 5886.18211764706 8210.205 8685.4026 6078.70057142857 9244.1 31112.24175 42558.0323913043 32303.4320555556 20570.5111764706 38739.011296875 30472.2202777778 16688.934375 31202.4226470588 6930.35147368421 3548.02025 9985.84852941177 11171.0675675676 5402.516 5758.951125 51302.8042352941 45011.7643684211 92132.9951785714 142322.476744186 66075.7066666667 103178.851597015 [297][M+3]+ 8 1 230 TRUE TRUE 0 0 1 0 - - - - - - 9 zealexin A2;8β-hydroxy-germacra-1(10),4,11(13)-trien-12-oate;2-cis,4-trans-xanthoxin;cis-abscisic alcohol;6α-hydroxy-germacra-1(10),4,11(13)-trien-12-oate;(-)-heliannuol A;zealexin A3;trans-abscisic alcohol;(+)-heliannuol D CPD-13570;CPD-16701;CPD-7279;CPD4FS-7;CPD-16700;CPD-9876;CPD-13571;CPD4FS-8;CPD-9879 10 Gemfibrozil;Arbusculin;Ipomeamarone;Piperdial;Warburganal;Xanthoxin;Abscisic;2-Ethylhexyl-4-hydroxybenzoate;1-Deoxy-11beta-hydroxypentalenate;Pentalenate C07020;C09295;C09689;C09711;C09748;C13453;C13456;C14716;C20403;C20405
M251T57 4.31805771144295 3.18193579321099e-05 0.00216450216450216 0.000271677698771108 0.00565386624040257 1 1 1 1.12624733889861 Sc:Vv 0.447186012441088 0.247357837626255 up 3930 M251T57 251.101853557007 251.092891902832 251.10326235517 57.3545 50.713 67.315 16 13 3308 4620.86834208171 5493.6913772583 3776.67778015137 2495.10921428572 3350.72254545454 4917.60888888889 4893.58706666667 7326.03605555556 6529.85528243216 3247.47123076923 8987.78581619263 11651.39625 7841.1859452097 2833.2625 3903.78108108108 2100.29615071615 10732.0259375 6324.51944139269 1128.86772727273 6302.15982863482 16487.1288198324 24816.414625 9536.8482170105 12298.2807241587 6174.4408 12697.3512219881 176 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate CPD-12502 3 (S)-ATPA;2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate;Casimiroin C13733;C08062;C10654
M252T141 6.79342199908487 0.00366467457797563 0.00216450216450216 0.0091690953422557 0.00565386624040257 1 1 1 1.32800685273558 Sc:Vv 0.240333837522832 1.63595665545106e-08 up 3965 M252T141 252.10861004478 252.106407424335 252.110394517765 141.0845 124.967 154.834 24 17 8199 10233.6363891602 9444.65373768526 9728.78484191894 12458.460847955 10798.5976842932 963.514285714282 25217.247 41617.1821016949 38149.3154821429 26301.68125 22633.2688888889 37595.2497962963 24140.7042857143 34879.935 9705.28824005127 8474.10021400452 1868.8152 8895.98784964425 8018.43835449219 2895.79655172414 73755.7763870968 113222.737405063 62728.7962424243 62134.1002615385 72002.1995538461 95876.8384347826 140 9 247 TRUE FALSE 3 score{0.9995}adduct{(M+H)+}name{5'-Deoxyadenosine}labid{L0179};score{0.9978}adduct{(M+H)+}name{Deoxyadenosine}labid{L0033};score{0.9677}adduct{M+}name{Tyr-Ala}labid{n01085} 3 score{0.992}adduct{(M+H)+}name{Deoxyadenosine}labid{L0033};score{0.9882}adduct{(M+H)+}name{5'-Deoxyadenosine}labid{L0179};score{0.9553}adduct{M+}name{Tyr-Ala}labid{n01085} 1 3 5'-Deoxyadenosine;Deoxyadenosine;Tyr-Ala HMDB01983;HMDB00101;- Organooxygen compounds;Nucleosides, nucleotides, and analogues;Organic acids and derivatives C05198;C00559;C03068 4754-39-6;958-09-8;- 439182;13730;- 3 5'-deoxyadenosine;3'-deoxyadenosine;2'-deoxyadenosine CH33ADO;CPD-10129;DEOXYADENOSINE 7 Muramic;Deoxyadenosine;5'-Deoxyadenosine;Cordycepin;3-Oxohexobarbital;(R)-(Homo)3-citrate;(-)-threo-Iso(homo)3-citrate C06470;C00559;C05198;C08431;C02517;C16598;C16600
M252T337 0.151603709839746 0.00235413046104592 0.00432900432900433 0.00647275767785708 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.47273691439065 Sc:Vv 0.244673515643651 0.14350318538993 down 3947 M252T337 251.91405904118 251.908542274414 251.9153711698 336.562 321.813 341.193 20 18 1861 4521.09516129033 1168.75384615384 1951.64307692307 3343.22999999999 4431.275 3319.69 1704.98439999999 2194.41600000001 2102.94595238095 1606.86584472656 2178.44363636365 2130.82600000001 2072.97714233398 3219.33 1260.67643955776 4020.49885106383 2268.9855 2037.55500000001 1710.62333333333 2604.29545454547 492.737949916295 230.194892434513 2291.08714285715 975.391479492188 390.30633354187 115.180859375 [304][M+1]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M252T364 4.68098134977537 0.00278786233580839 0.00865800865800866 0.0073689068080259 0.0176845392272772 0.944444444444444 0.75 1 1.08465665035496 Sc:Vv 0.343624038154149 2.02701776993429e-08 up 3953 M252T364 252.022496142434 252.020214600115 252.033367876188 364.2205 342.837 370.344 28 23 8544 16178.0190476191 12263.4952941176 6082.28399999999 37055.9280000001 13414.6774666667 4873.86222222221 6815.08457142856 9288.30099999999 7673.2316666667 6226.11400000004 10156.96 12004.5810526316 3153.33242857143 9471.69000000003 15718.6690476191 30658.43 16026.2782287598 10290.9814090909 15275.304 21978.1308108108 14328.4299999999 32051.2293750001 21055.7473999023 16357.9334 22531.9328526088 9354.32888888881 70 1 5 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 5-Phosphoribosylamine C03090
M252T365 10.5949970809275 0.00106105133094631 0.00216450216450216 0.00346511328042102 0.00565386624040257 1 1 1 1.51914526761518 Sc:Vv 0.330329429262747 0.124222358498695 up 3949 M252T365 251.975492615975 251.97390464315 251.978134922239 364.686 343.683 368.334 25 22 43102 7234.23166666669 978.465000000005 7366.76852083334 2048.13000000001 21087.052708676 13179.2556966146 12741.7286470588 15008.0622608696 12029.8665882353 16780.9407352941 16456.699 26828.6426086957 14076.7407272727 10099.0951666667 12856.7832307648 7515.57076923077 1629.144 10110.7964477539 10179.036 11815.7917898078 59922.2184615384 75200.838 24012.7513043478 199825.81645 31427.1888888888 46930.3499999999 [305][M+1]+ 70 3 5 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M252T417 0.231173698917388 0.000155888843644686 0.00216450216450216 0.000819032168888403 0.00565386624040257 1 1 1 1.1637127375612 Sc:Vv 0.0633249609891384 0.0574625001815457 down 3964 M252T417 252.107132862389 252.105935399891 252.107748382 416.926 414.193 424.177 29 26 37084 119061.891666666 40118.9760000001 67142.8395555557 35101.9979444445 39802.3203529411 61020.8554117647 39273.9273529414 45804.9508888889 43282.7819411765 46713.7950000001 42244.0933333334 44278.3031578948 43816.7135000001 44992.6273684212 57819.4910526315 64054.6994736842 63020.271666667 67910.2754210525 39027.6285714284 72945.2067222225 16046.06 20033.9533695652 13675.225 30008.6950526315 23361.0891428572 8961.27692307694 [309][M]+ [M+H]+ 251.101 14 3 132 TRUE FALSE 2 score{0.8994}adduct{(M+H)+}name{5'-Deoxyadenosine}labid{L0179};score{0.8326}adduct{M+}name{Tyr-Ala}labid{n01085} 0 1 2 5'-Deoxyadenosine;Tyr-Ala HMDB01983;- Organooxygen compounds;Organic acids and derivatives C05198;C03068 4754-39-6;- 439182;- 3 5'-deoxyadenosine;3'-deoxyadenosine;2'-deoxyadenosine CH33ADO;CPD-10129;DEOXYADENOSINE 6 Muramic;Deoxyadenosine;5'-Deoxyadenosine;Cordycepin;(R)-(Homo)3-citrate;(-)-threo-Iso(homo)3-citrate C06470;C00559;C05198;C08431;C16598;C16600
M253T169 0.0414967316245711 1.45451507152528e-05 0.00216450216450216 0.000159575341156221 0.00565386624040257 1 1 1 1.81556365381122 Sc:Vv 0.543129045714494 2.08252560232094e-08 down 3985 M253T169 253.030963772848 253.025365929691 253.032618583059 168.545 156.034 174.766 15 14 3894 30139.3929411764 11411.6207307692 5840.55661538461 33253.5031578947 34507.0440540541 24471.5463636364 2416.23459999999 2432.61732755389 3038.97368876139 5159.99984975962 6099.39721883138 5878.895 10117.4792857143 9246.5592173913 27522.7683589744 12412.5890909091 7119.73816162109 19764.9564444444 21857.4248918919 12022.5149237061 0 565.851983642578 2359.97380065918 2430.89591611665 1789.27608313927 2525.14350721571 [M+Na]+ 230.044 9 2 365 TRUE FALSE 0 0 1 0 - - - - - - 1 5-phospho-β-D-ribosylamine 5-P-BETA-D-RIBOSYL-AMINE 0 - -
M253T183 0.190969163975618 0.0134004524887237 0.00432900432900433 0.0265278193153177 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.24455351817552 Sc:Vv 0.191767215026368 1.47138497812152e-08 down 3990 M253T183 253.073603106536 253.069882911101 253.083547641911 182.8975 166.055 212.561 34 22 11122 123461.252843478 15391.8477777778 57818.2983888889 21720.0416190476 49971.6928780488 19063.14 19237.01175 16225.68695 18207.0017647059 22255.0804166667 17708.015 13836.368 25553.9396756757 19035.6760869565 36756.9228913043 29196.6345 41458.7555555555 18104.6695789474 5115 16087.6875 2939.60853333334 16583.5918939764 42080.2563171387 3407.5748 31731.5072544643 34222.9943739947 [M+H]+ 252.062 167 10 32 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine C17242
M253T239 4.07836766069793 0.00205761082819641 0.00216450216450216 0.00584216172070656 0.00565386624040257 1 1 1 1.10883825647872 Sc:Vv 0.286140526181367 0.23592301783485 up 4009 M253T239 253.193651401659 253.187900641587 253.195127178801 239.036 230.485 244.75 21 21 3076 1271.04790909091 4116.12537202381 768.475000000001 1307.98958823529 3618.25632900662 3299.6325 6369.51611111111 5619.7009 10161.9831081081 5526.8772 5490.42078125 5124.262 4684.67999999999 5499.9072 4593.49419764469 1263.54011111111 415.863 2828.64246368408 2849.6312 842.4 12706.512 16039.2339405733 9032.59285714286 7079.475 12323.675375 15343.0243902439 [M+H]+ 252.179 124 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M253T278 0.0408076390441426 1.23846227482992e-05 0.00216450216450216 0.000142485286177138 0.00565386624040257 1 1 1 1.9074919903972 Sc:Vv 0.882075368987609 0.2115608725789 down 3980 M253T278 252.986365724744 252.983882268593 252.989482890298 278.2415 276.104 292.129 14 14 12645 61062.6694285716 9328.80000000004 16593.3354545455 14547.4968461538 38816.965647059 29381.8182272727 21294.78 6682.72071940104 1100.80285714286 2806.27986450195 3011.03952026367 6067.7197265625 8161.63118181818 6182.13645833333 18341.6048421052 6129.90139999999 5187.08929443359 18848.7 9636.1820833333 15743.654125 3031.6869594029 824.2734375 539.737884521484 3068.09360638787 0 1775.85526051241 [M+K]+ 214.017 45 8 533 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Niridazole C19268
M253T302 0.169341023111519 1.92178919894974e-05 0.00216450216450216 0.000189550969899766 0.00565386624040257 1 1 1 1.34903127302714 Sc:Vv 0.0540698256159922 0.0240350506438231 down 3995 M253T302 253.09426051021 253.086167318594 253.094973577189 302.003 298.941 318.024 27 26 92621 173472.646666667 367194.184799999 287757.331578947 429533.293368421 322638.831105262 388887.478 274907.115600001 256123.391250001 242812.617750001 242179.84665 243839.942526316 228183.846777778 233731.236166666 216357.305849999 245553.104117648 228994.955555556 311856.287099999 301309.775000001 313579.862473684 200869.357894737 68999.8473529412 32548.7514285715 49773.7038461539 88397.9328571432 103406.455533334 69955.1775 [311][M]+ [M+Na]+ 230.102 17 24 110 TRUE FALSE 0 0 1 0 - - - - - - 1 dethiobiotin DETHIOBIOTIN 5 Nebularine;Deoxyinosine;N-D-Ribosylpurine;5'-Deoxyinosine;Dethiobiotin C01736;C05512;C15586;C21102;C01909
M253T313_1 0.0274225343362787 0.000292094791378766 0.00216450216450216 0.00129688763679764 0.00565386624040257 1 1 1 2.12539692163147 Sc:Vv 1.23079399491776 0.130637932652554 down 3974 M253T313_1 252.527901282568 252.52661194665 252.52863794578 312.563 311.114 315.235 19 19 41916 62041.3199999999 35404.2741176472 12558.4284 24508.3195238095 56734.2428235295 60651.0026315787 180751.205294117 117307.080625 21535.376625 9388.53966666668 4866.84285714287 39188.7364705883 37172.6570000001 914.459562174479 36556.9254166666 24511.0132307691 43152.2342857141 39640.6729677419 78376.7306499999 30826.451647059 4866.8090637207 336.414884440104 209.524845377604 1528.61463274275 302.960941314697 938.917190551758 [M+H]+ 251.52 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M253T313_2 0.31596343800686 0.00404203724179643 0.00216450216450216 0.00993150090946721 0.00565386624040257 1 1 1 1.04068273770912 Sc:Vv 0.676093876432757 5.41970184308112e-08 down 3983 M253T313_2 253.028756791647 253.027348376686 253.033925576727 313.231 310.516 325.45 27 23 10145 27084.9414708755 15900.6923529412 10044.8615384615 10650.53575 37066.5208222222 21018.7801666667 42399.7830769231 37076.3918 18054.1640714286 9273.27660000001 8418.25173913045 16169.0565789473 12747.2766666667 8381.835 15944.5764705882 11417.2 11199.046 14874.4142083333 26979.565888889 22191.93275 10541.2494193548 2204.97142857145 5549.42810238109 12436.7103989545 4198.93750000002 7661.465 [M+K]+ 214.069 36 1 12 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M253T316 0.21859199652048 0.00304867748430392 0.00432900432900433 0.00792117153214613 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.1195388738035 Sc:Vv 0.276230525674428 0.0508642944612529 down 3992 M253T316 253.074609942171 253.071003989632 253.083304354521 315.56 300.835 322.787 13 13 11961 11460.9 19774.7115882352 69326.0590909092 20429.5721225739 17972.1611938477 12681.4501953125 7130.58564102565 17495.6999942555 21015.455361759 21050.8271179199 15576.2842857142 15778.3296203613 17115.5906767004 20103.4552230835 10835.5749444444 18046.4890526316 4148.75999999998 11744.4504508972 9283.7828 12060.157623291 18766.7762756348 6241.66909090912 8520.73449325562 10839.0882352941 11808.8923809524 4911.47976923077 [M+Na]+ 230.084 36 11 110 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M253T352 0.0162551958071346 2.62498404991011e-10 0.00216450216450216 2.20442410534237e-07 0.00565386624040257 1 1 1 2.02987157276539 Sc:Vv 0.176545393883143 2.13404177873587e-08 down 3996 M253T352 253.09429487207 253.09359471861 253.09525564249 351.6465 343.476 354.18 22 20 58474 176211.090428571 233713.971 294136.002857143 172489.93 151686.5069 253146.386666667 94733.9555555556 79117.9135789471 81894.2148947367 72547.2108421051 80883.7084210525 84453.6100000002 67267.9610526314 112194.6112 200664.972 120283.56795 296814.396749999 243834.921111112 212519.743645162 279757.925464285 4233.12105712891 2631.08439127604 5144.4764251709 2846.02150102095 4172.62372698103 4284.69883510045 [312][M]+ 49 17 21 TRUE FALSE 0 0 1 0 - - - - - - 1 dethiobiotin DETHIOBIOTIN 5 Nebularine;Deoxyinosine;N-D-Ribosylpurine;5'-Deoxyinosine;Dethiobiotin C01736;C05512;C15586;C21102;C01909
M253T384 0.25093571136623 0.000251072827154153 0.00216450216450216 0.00115880640893325 0.00565386624040257 1 1 1 1.21216589099137 Sc:Vv 0.185754229071688 2.59335278584635e-08 down 3977 M253T384 252.950343320035 252.948892753443 252.951304528676 383.693 381.726 386.034 19 19 8338 54666.741724138 64028.7668965517 41605.8389642857 51974.8457142857 52544.2991304349 58069.9781818182 27162.9480769231 27201.0312 25628.9032694499 21847.9489545455 19642.44 21250.4845 18206.8958181819 14881.1851851852 28191.5004827586 20522.8527777778 16758.476 27627.6078571429 19562.55 11713.9244444444 25860.724506725 27675.8027781611 6980.39628534732 10885.793125 10211.6392656962 12516.8929456628 160 5 5 TRUE TRUE 0 0 1 0 - - - - - - 1 (3R)-3-hydroxy-2-oxo-4 phosphonooxybutanoate 3OH-4P-OH-ALPHA-KETOBUTYRATE 2 2-Benzothiazolesulfonamide;2-Oxo-3-hydroxy-4-phosphobutanoate C14181;C06054
M254T116 0.0964301796752371 0.00206873210067159 0.00216450216450216 0.00587064525889354 0.00565386624040257 1 1 1 1.08753131763971 Sc:Vv 0.15597276956323 0.0625072584449047 down 4018 M254T116 254.008004879652 254.000685844545 254.008658083555 115.654 101.573 127.401 20 19 41143 9660.90166666667 2879.37 41917.947 3017.36842105263 5949.15860000001 6190.91024551392 16631.201 20851.6392 21772.2569565218 23265.0740909091 25167.38375 24469.9166451613 24447.2713333333 17241.1061 53164.05 257215.765619048 2735.35428546724 4405.48968421053 36705.28 22102.625375 3092.96317577362 279.051356124878 872.256 769.094328507133 537.843586314808 1775.71708951678 71 8 356 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M254T230_1 0.0716848938758023 0.00125643234405096 0.00216450216450216 0.00395922676735651 0.00565386624040257 1 1 1 1.42200179921094 Sc:Vv 0.502503942779088 6.65860007421718e-08 down 4034 M254T230_1 254.10169823696 254.100134469918 254.103444194851 230.434 225.043 233.121 17 17 10402 13683.8411111111 4266.75142857142 8866.96874999998 5140.79968750001 17074.0183870968 10348.9625555555 6434.37415384615 5067.90325 4257.11184927133 10095.7403076923 8893.83967346938 1017.21499999999 4962.88125 4531.32324137931 5759.9322 3342.92424519857 7491.62773964622 8387.35555555557 1599.84575946514 20546.812 5345.69886067708 5327.24571100871 2525.34192011907 651.4416 3079.8231615339 2516.34457724435 146 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 5,6,7-Trimethoxycoumarin;Orthosporin C09313;C09958
M254T277 0.0441486284863912 0.000319199376745297 0.00216450216450216 0.00138429622736793 0.00565386624040257 1 1 1 1.86680902424032 Sc:Vv 1.31235520035134 0.0335459227040902 down 4019 M254T277 254.015527062698 254.013102356193 254.016854476875 277.155 275.444 278.613 16 16 7518 24835.786875 4229.37787500001 2152.00533333334 12311.2995 19227.5298461539 23749.5673333333 28573.7809333334 5823.26222222223 2360.62357584635 1320.61 1509.71951293945 4179.43750000001 5493.14900000001 4412.12768300374 10827.1928571429 3749.97354545454 3375.54701926491 13683.088 15122.6766923077 11551.9808333333 2161.88804765181 223.973527388139 181.275238037109 2974.24458821615 0 1940.13287823017 [M+H]+ 253.014 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide C19273
M254T279 0.232078939460831 0.0145002334297524 0.00432900432900433 0.0283282227373876 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.37136240424348 Sc:Vv 0.300193832100914 0.265436143797778 down 4025 M254T279 254.068586498802 254.066947966794 254.074277491121 279.037 266.069 283.289 23 20 9174 33875.6202352942 12471.7013333333 17583.2224615384 14158.9047826087 16045.668 20260.338 7433.80999999999 17102.6528 15040.2602142857 14722.495875 21811.2044761905 15902.8884210526 20352.7426086957 22368.8961 14669.8805217391 13330.1326141357 15033.9342857143 7939.51200000001 7243.28569335937 35428.4646666667 27981.6504 10861.51555 531.1754296875 5923.22124023437 722.540405273438 2813.27163696289 [M+CH3CN+H]+ 212.04 45 2 183 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M254T302 0.217786768304943 5.41285078504133e-05 0.00216450216450216 0.000386158292959532 0.00565386624040257 1 1 1 1.2454071451914 Sc:Vv 0.060763894819765 2.83056111817785e-09 down 4031 M254T302 254.097460424257 254.090055580377 254.101971849133 302.4155 298.941 321.427 34 26 14012 25463.8776 55552.2063157893 48600.4777777778 70944.578875 49481.4571875002 57262.086 38791.565222222 35988.453375 37123.7925882353 41064.4352941176 40361.08835 37453.890117647 40555.9328888889 34555.4433684211 38890.4587499999 36287.6082352942 53105.8347499999 44300.8486666667 46716.7268749998 31571.3242352941 21820.8237 7635.13882352943 11246.8266666667 15600.2644615385 21088.8961111111 12743.688125 [311][M+1]+ 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cycloate C18780
M254T317 0.148087294236731 0.00219026775457148 0.00432900432900433 0.00613264538949675 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.38117481794419 Sc:Vv 0.378144679530034 0.140431999878985 down 4013 M254T317 253.545524280737 253.541507256281 253.546908343195 316.9445 307.373 323.065 18 18 6151 3623.70600000004 12854.27 4208.56800000003 10852.32 8024.00674715909 6685.00392857142 9351.65688461538 8761.81661224365 8508.95360000001 7385.19915384616 3259.49499999999 6306.45764705881 7007.78999999997 2303.32963423295 14064.2262857144 25491.8333333333 8136.30272727275 5106.86768421051 13016.5788235294 4842.57140003551 1805.52919999999 1451.34382883708 0 3081.69807692308 401.579864501953 202.684605916341 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M254T351 0.249611109280635 0.00487389786725837 0.00216450216450216 0.01153430298417 0.00565386624040257 1 1 1 1.18281709724824 Sc:Vv 0.153957395131878 0.0877802645145888 down 4033 M254T351 254.097589380069 254.096551607948 254.098951156985 351.386 348.89 354.444 17 17 8665 24129.8082 30587.355 31466.8600000001 24062.12 21357.0660869565 36610.1586666666 12317.99475 10582.1147368421 11997.09225 15307.1659142857 14058.3112625122 14905.1147460938 15334.5819038462 15839.4833333334 24415.2284210527 14931.4822631579 35476.1330000001 32386.3420000001 24415.1981176471 30666.1167 9630.65653590152 8104.19387286642 16168.4522351717 1637.92128753662 14840.1093231201 8897.03335089433 [312][M+1]+ 49 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cycloate C18780
M254T509 22.3733405180405 1.60870527911253e-05 0.00216450216450216 0.000169527030942916 0.00565386624040257 1 1 1 1.8251272321278 Sc:Vv 0.512353748040209 0.190884467448313 up 4017 M254T509 254.008476275737 254.003191094263 254.01102090422 508.877 488.572 514.375 20 19 9693 908.865000000002 2240.31764984131 2391.03360000002 2775.0347120497 3113.15585969624 1308.30999999999 9203.79157894741 7694.69600000006 17236.3479999999 12360.9364285714 13121.3999999999 8462.45024999998 7912.89225000002 25876.7933333333 3241.93100000002 1802.99499999999 3965.26875457764 2309.61518181818 2978.25925806949 3632.94852975699 45504.8254137932 76853.7049655171 32905.3057142858 178658.009842105 39773.9863636364 47463.7634285713 [M+CH3CN+Na]+ 189.994 [M+CH3CN+Na]+ 189.994 90 6 49 FALSE FALSE 0 0 1 0 - - - - - - 2 4-sulfocatechol;4-sulfocatechol CPD-10418;CPD-10418 4 3-Sulfocatechol;4-Sulfocatechol;3-Sulfocatechol;4-Sulfocatechol C06336;C06674;C06336;C06674
M255T153 0.234632752222476 0.0174361622352106 0.00432900432900433 0.0331388553830215 0.00981981553079373 0.972222222222222 0.846527777777778 1 1.06469836006249 Sc:Vv 0.215316668232041 0.178300147983005 down 4067 M255T153 255.082784826607 255.073303665119 255.083507121329 153.289 136.612 159.325 17 16 35919 29187.382 103999.312 63975.6119999999 50255.8384736842 65895.2016666667 152001.5379 35888.6453333333 26060.9430588235 22489.9598 20482.2842307692 24097.98 18308.3286666666 24311.7008209229 18728.4184705882 3363.75 11465.8587239583 5787.21000751696 4179.43652380952 7439.53211805555 5981.899470738 35186.5008544922 33612.6886647542 16523.6670769586 28982.7430252075 1327.95085714286 12154.7007446289 [M+Na]+ 232.101 101 4 115 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cryptolepine C09142
M255T242 0.125242644217229 8.92734122202641e-06 0.00216450216450216 0.000116751940512641 0.00565386624040257 1 1 1 1.50851119420407 Sc:Vv 0.0805399059104735 6.47059087596316e-09 down 4057 M255T242 255.004233181953 255.002823738586 255.005445666926 242.461 240.195 245.36 26 26 17933 62257.0875517241 47828.3866666667 144757.138064516 94764.4447419355 121525.52 50204.848275862 61733.4696 54805.1030434782 54658.89984375 57917.9343461538 52885.5946499999 46009.9971428572 52720.3475862069 47900.850862069 57647.258 72802.8888888889 30006.7735192308 51313.9435769231 30972.4037142857 37910.6724230769 31304.4235714285 12860.1812857143 11125.2568 12946.6064705882 13375.6107142857 17541.6764285714 [315][M]+ [M+CH3CN+Na]+ 190.989 [M+CH3CN+H]+ 212.971 65 6 84 TRUE FALSE 0 0 1 0 - - - - - - 4 5-fluoro-5-deoxy-D-ribulose 1-phosphate;2-C-methyl-D-erythritol 4-phosphate;8-methoxypsoralen;bergapten CPD-12707;2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE;CPDQT-461;5-METHOXYFURANOCOUMARIN 7 Diuron;2-C-Methyl-D-erythritol;Bergapten;Xanthotoxin;Norvisnagin;Sphondin;Isobergapten C18428;C11434;C01557;C01864;C17843;C18081;C18082
M255T308_2 0.162803077047467 0.000650753751403794 0.00216450216450216 0.00238643538841373 0.00565386624040257 1 1 1 1.46136753370672 Sc:Vv 0.705577981546749 9.43882146463053e-08 down 4064 M255T308_2 255.069736693993 255.061979412721 255.071588685671 307.7705 296.208 318.736 28 24 7226 42947.5500000001 48467.06875 30522.6870000001 43977.7555209073 48809.1536756757 49838.9626060606 10277.136 8103.493375 4314.90763636362 13703.4369230769 19926.5524615384 21445.4178947368 41612.712 37573.0263157895 26277.4505033947 15977.0946315789 16156.9996190476 45086.445 11183.0493333334 25472.2533 6018.16753846156 19125.4048 11110.0711111111 32205.9399354839 12869.5885714286 36568.4416666666 [M+K]+ 216.109 35 2 264 TRUE FALSE 2 score{1}adduct{(M+CH3COO+2H)+}name{Pectin (Galacturonic acid)}labid{S0251};score{0.9111}adduct{(M+H)+}name{Chrysin}labid{n01102} 0 1 2 Pectin (Galacturonic acid);Chrysin HMDB03402;HMDB36619 Organooxygen compounds;Phenylpropanoids and polyketides C08348;C10028 9000-69-5;480-40-0 441476;5281607 0 - - 1 gamma-Glutamyl-gamma-aminobutyraldehyde C15700
M255T32_2 16.2309696867204 5.73533956586296e-06 0.00216450216450216 8.73450612381487e-05 0.00565386624040257 1 1 1 1.55808100215699 Sc:Vv 0.308642901485515 0.242562652600273 up 4088 M255T32_2 255.250695763526 255.249118049954 255.254127373183 32.172 31.025 35.97 17 17 38589 2832.42857142857 4445.64023076923 1725.86333333333 3598.19857142857 5555.304 1218.28054545455 5247.269625 2847.698 4894.03016666667 2597.0302 2553.72911111111 3064.93176470588 2789.9876 2841.08716666667 72895.1773198446 21504.8214201927 23973.2078695297 4415.47428571429 5419.90527777778 3417.855 41491.6515626907 68280.4496029445 88556.9130334854 94593.8812308311 69386.2511844635 27192.888798305 2 4 110 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M255T35 4.95699751467186 0.000967891843834352 0.00432900432900433 0.00323006085948353 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.1798677535094 Sc:Vv 0.189671582036489 0.135837246782608 up 4087 M255T35 255.231002077488 255.22447093675 255.231800854804 34.517 32.874 44.538 27 26 50846 8202.14620689655 47691.3195652174 8283.2755 16956.847826087 16051.728 27119.916 32163.1146666667 20583.7010526316 22497.7877647059 20876.7022222222 16916.020625 20749.3446315789 20009.4600476191 23738.7584680851 114092.880909091 44175.7946842105 49040.55 70719.371 77827.1000476191 18211.2530434783 63689.97 135582.111 234095.872571429 146448.321681818 186727.702857143 167508.14547619 34 6 136 TRUE FALSE 0 0 1 0 - - - - - - 1 palmitoleate CPD-9245 1 (9Z)-Hexadecenoic C08362
M255T362 0.198795584581191 0.00127149273970192 0.00216450216450216 0.00400025157631134 0.00565386624040257 1 1 1 1.03731028563512 Sc:Vv 0.0578607331150551 0.0446520115228036 down 4053 M255T362 254.987244796755 254.986566881872 254.987741405514 361.9405 359.501 374.276 22 21 32772 24605.0629523809 56005.2999999998 34216.7411111112 87683.8421904763 111808 26558.4903809525 74632.8066190477 72596.4425454546 72105.7447 71654.9233333334 76167.0457142857 69583.2327272727 62287.2806190475 66465.0685714284 115789.42105 150741.66 117632.3475 69389.4768421052 46179.7240500001 130215.75 13733.6114578247 16533.9068882154 4429.06838709676 22918.1485857282 13277.41683524 13594.7020004272 [314][M]+ 51 13 27 TRUE FALSE 0 0 1 0 - - - - - - 2 (2,6-difluoro-4-hydroxyphenyl)pyruvate;2,4,6-trinitrobenzene 26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE;246-TRINITROBENZENE 3 1,2-Dihydroxydibenzothiophene;Dibenzothiophene-5,5-dioxide;Sodium C06722;C21150;C13085
M255T40 4.51998439292496 0.00698419987466463 0.00216450216450216 0.0154858116702719 0.00565386624040257 1 1 1 1.20596596765903 Sc:Vv 0.227968770917152 0.0903267969347574 up 4071 M255T40 255.100430289293 255.09637346414 255.101873106982 39.624 30.169 56.017 17 16 11985 11817.2480069211 7883.90589276482 750.241599999999 7981.50994130185 8102.78916358948 7064.75444673237 13976.7921666667 17663.853 14985.9733333333 21641.3496590909 18812.374 26422.4403846154 24585.3636923077 19308.2316666667 23156.3729194973 2020.7255 10068.0041576386 14372.3946086884 9268.53754866751 7939.64818267822 62362.7600769231 46624.3347619048 33461.1916842105 29756.65 31118.2829473684 42011.1246521739 [M+3Na-2H]+ 188.147 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M255T509 12.9014261709465 2.77009019484147e-05 0.00216450216450216 0.000244871807674821 0.00565386624040257 1 1 1 1.63751956414002 Sc:Vv 0.290085651273456 5.83924601247467e-09 up 4058 M255T509 255.008261789208 255.003440743582 255.010214729185 509.188 500.395 513.16 18 18 3077 3951.48140581916 1079.43749999999 1789.75688888888 2171.01354166667 2034.71522712708 4582.94295247396 6223.48725000003 9871.12153125002 11028.6511363636 10144.1232941176 10362.1407142857 7904.89999999998 3897.49727272729 9499.92162162161 1274.95945454546 1721.48749999999 1446.97154545455 3235.77380012063 3917.43002929688 4454.91136103091 20471.9756976744 25588.7278378378 12303.72 51748.2927123288 13250.8912380952 14904.6615 [M+H-H20]+ 272.013 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M256T242 0.154128975406607 2.25904004042111e-05 0.00216450216450216 0.000210122893633157 0.00565386624040257 1 1 1 1.39413177621765 Sc:Vv 0.25251371204392 0.257796915534089 down 4090 M256T242 256.006925610417 256.002901028073 256.009376407213 242.1305 240.253 246.412 14 14 2125 6047.87703703704 4568.993 15627.5908787879 10442.3952954545 13057.2565517241 6728.72032997825 7236.57616666667 6021.56006225586 2484.17944444444 5217.04838461538 5484.33642857143 5670.01222826087 6781.0282236735 4916.5486 5284.6925 7797.98158333333 3204.13185046968 5470.61592857143 1850.1579 4202.85454545455 3262.37130482992 2243.10690446333 1191.54590958815 2638.6626180013 1054.4189453125 2076.84678819444 [315][M+1]+ 65 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M256T277 0.261417714741571 0.00123936607732643 0.00216450216450216 0.00391910354253008 0.00565386624040257 1 1 1 1.13168959888088 Sc:Vv 0.19344386814306 0.192589287062468 down 4100 M256T277 256.065962409758 256.063380537448 256.068213567919 276.917 261.107 282.669 14 14 2392 13026.653483871 5707.0662352941 8485.81915283203 3476.2902 7004.56654545456 5038.901 3457.629 5597.84516470773 5126.12107340495 5365.09741646903 3294.64285714286 4257.33777777778 5268.49999999999 4977.74639999999 2655.43333333335 5919.96320000001 3504.38925000001 3747.15751647949 5664.27612304688 10104.8192 3236.93788499099 3352.70783778599 1479.32549285889 4722.16788155692 797.112158203125 2564.72111701965 [M+H]+ 255.066 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 apigeninidin;indolepropanol phosphate CPD-7096;CPD-12164 2 Apigeninidin;1-(Indol-3-yl)propanol C08574;C04229
M256T32_2 0.19360563528349 6.42837895134855e-05 0.00216450216450216 0.000432371003037785 0.00565386624040257 1 1 1 1.37550131428134 Sc:Vv 0.396038534446245 4.14595118402248e-08 down 4114 M256T32_2 256.205513519857 256.200490393886 256.211052945775 31.8205 27.553 42.115 30 22 1894 4999.77058823529 3507.3893125 3319.45692307692 3451.55533333333 3269.45470588235 4993.29020373027 2252.95363636364 4566.26773452759 3684.6441 2301.24 1571.84 3981.25 5370.11058568954 4953.244 4656.42125 3900.9875 4514.02 6990.24214285714 3777.129 2367.62230769231 1535.238 1971.28 2399.03 2367.78610714286 3396.6 5188.31365446611 [M+K]+ 217.244 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M256T349_1 12.3004823032133 0.000199687946027884 0.00216450216450216 0.000979037189929036 0.00565386624040257 1 1 1 1.46277108017939 Sc:Vv 0.158156908843565 0.155082403152733 up 4102 M256T349_1 256.081040243336 256.080347115361 256.081968245374 348.861 347.709 351.766 13 13 42126 4457.56011962891 4076.16822932317 6069.30610304612 7693.48946439303 5191.77568490165 5052.89665876116 59087.8892666667 40757.5218750001 50630.9136666666 49939.0243750002 44223.1959999999 36484.5800000001 57747.4436363638 50232.3200000001 5631.01834106445 7499.34480637771 5867.87749023438 7731.67036056519 4884.13937595912 6812.126436506 58682.9645454543 30262.0990909089 145797.245714286 0 165795.146666666 78922.0517647056 [M+CH3CN+Na]+ 192.063 72 11 133 TRUE FALSE 0 0 1 0 - - - - - - 2 L-quinate;2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone QUINATE;PENTAHYDROXYCYCLOHEXANONE 6 Quinate;2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone;Valiolone;2-epi-5-epi-Valiolone;5-epi-Valiolone;2-epi-Valiolone C00296;C01295;C12113;C17691;C17694;C21282
M256T386 0.280009276436268 0.0018304304712764 0.00432900432900433 0.0053031964146862 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.02285209896047 Sc:Vv 0.181144090626062 0.128568915982918 down 4106 M256T386 256.128422933008 256.127888260883 256.128859719124 386.344 384.227 387.894 23 23 66820 274314.48 60228.3844736841 94255.5000000002 97837.3920000003 214802.546400001 147207.963157895 72337.3243076924 120904.255723404 99544.9912380952 102728.8654 106019.907703704 123599.887894737 135823 112366.3545 302254.285 212674.679999999 182999.04 204323.877142857 134030.768 210818.170300001 40384.0772840712 35019.4197933799 86541.2172727273 106718.486727273 21939.3297622681 43883.0857142856 73 14 144 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 HC;Felbamate C19247;C07501
M256T409 0.16866837042622 0.000404933308815119 0.00216450216450216 0.00165076314554069 0.00565386624040257 1 1 1 1.25181673802889 Sc:Vv 0.137118363772103 0.136521241924571 down 4101 M256T409 256.081000309254 256.079100852794 256.082059212212 409.21 404.839 421.075 25 23 16001 59945.9608695652 23718.7695652174 22443.3965217392 99748.7534482757 83978.7869999998 45893.7936842106 32014.1267368421 52266.862652174 42259.344111111 41884.1705263158 40581.8847368421 38984.9599999999 43179.4305555557 44496.0122727273 49529.6000000001 72424.0259999998 51341.8088888888 56584.8761499999 70912.9815789474 44565.8774117649 12236.4088888889 5323.409 12750.5329360962 24688.2276855469 6581.10782608694 16923.0119862276 [318][M]+ 16 8 226 TRUE FALSE 0 0 1 0 - - - - - - 2 N-δ-(phosphonoacetyl)-L-ornithine;4-(γ-glutamylamino)butanal N-DELTA-PHOSPHONOACETYL-L-ORNITHINE;GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH 1 Lomustine C07079
M257T185 0.0782706855565612 0.000265147160527731 0.00216450216450216 0.00120890014815528 0.00565386624040257 1 1 1 1.58393811072641 Sc:Vv 1.46422966806445 0.25764388659668 down 4125 M257T185 256.964069432581 256.96355254797 256.964839563658 184.737 171.543 197.574 16 13 9837 17536.7389090909 8372.51156158447 5273.96876084177 11950.8397777778 71743.6278 47667.7377647059 156326.209191489 83493.3591818182 9208.51274728775 5070.00045776367 4002.47852101046 16127.9416666667 19142.9413333333 3549.55417263892 17419.7157142857 9264.53220000001 11034.7521428572 17034.002339681 21975.34 16041.917131579 16806.9832382202 2663.85463246992 2093.33065795898 3997.4853515625 2167.26076711019 2601.51832458496 129 4 26 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M257T242 0.137601606917982 1.3995652833823e-05 0.00216450216450216 0.000155165440921766 0.00565386624040257 1 1 1 1.47968858243773 Sc:Vv 0.0778306856685117 1.24388560476396e-08 down 4128 M257T242 257.002459002641 257.000701117788 257.003694816048 242.463 240.195 245.36 26 26 7184 28207.29 24376.3667777778 68352.6727272727 45721.5456 57320.1688888889 24636.7684864865 29915.184 27254.0478333333 25203.3802222222 28820.0489032258 26864.2523023256 22401.9357142857 26897.52 25018.7025806452 28421.84 37895.5752916667 13949.53428 22989.27972 14060.8405945946 20073.5935714286 20634.48 5592.57864285715 5982.87384615384 6321.796 8199.84261904763 7846.23714285714 [315][M+2]+ 65 1 75 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene C06721
M257T286 0.05427114595323 0.000129940481485085 0.00216450216450216 0.000717234854845136 0.00565386624040257 1 1 1 1.77111172198914 Sc:Vv 0.446177898388739 0.0697503848592741 down 4149 M257T286 257.146520515721 257.145255753106 257.147063135396 285.941 283.115 288.486 24 24 36570 165465.146818182 28724.865882353 184026.102380952 99957.8238000002 111781.870692308 44615.8075499999 61941.81 32421.7930588235 19681.704 32477.5799999999 25744.4699032258 16742.7591111111 22677.2827826087 29018.3100000001 60824.0109473684 92347.7519999999 44675.2185238096 35619.6566923077 35617.5908 122351.257421053 16648.0053999999 30645.0392000001 3358.00348191034 4601.5124830163 3623.30399999998 2978.84363636364 [324][M]+ 103 12 213 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M257T327 0.337344956935133 0.00977072817290855 0.0151515151515152 0.0203967420328277 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.11644112620598 Sc:Vv 0.210033188945147 0.0614474696638099 down 4122 M257T327 256.900673721615 256.896991594887 256.904278957323 327.245 319.852 333.444 16 16 1548 4471.11207692306 3239.09028571428 4848.89641666669 3634.47521428573 2896.47999999999 3273.7841421274 3214.64529411765 2733.73691013881 2725.7275882353 3293.775375 2826.628 2361.88158743722 2561.53909090908 4226.04286206897 2372.0217027027 2778.65585327148 1937.39584786551 2349.17280000001 2331.11001821665 3953.64230769231 5198.9642791748 1135.23606520433 428.611285714284 2199.96232487605 816.399999999998 2181.72827148438 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M257T366 0.0916295487325759 0.000163155040616745 0.00216450216450216 0.000844855751278243 0.00565386624040257 1 1 1 1.65169580166807 Sc:Vv 0.16143596530275 0.130092286479923 down 4139 M257T366 257.089180431103 257.087980753289 257.09005172725 366.364 363.531 368.134 20 20 14178 46726.2096875 37947.4981052633 37762.7899999999 47530.794 52331.4605789475 59615.8660999999 16331.5541111111 12168.36 11938.205 11697.1516666667 14024.6066666667 14521.54275 12927.5079375 17515.2426233766 27813.8642857143 15691.204 40402.557 28082.4821052632 21047.1638888889 26231.433923077 7559.94053077698 6543.83647155762 7800.02826286765 1476.80545582491 8276.20532226562 6751.57814025879 [M+3Na-2H]+ 190.138 3 6 54 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-(Octylthio)ethanol C18863
M257T386_2 0.18643794506498 0.00539396444449482 0.00216450216450216 0.0124959290589016 0.00565386624040257 1 1 1 1.21998521221723 Sc:Vv 0.182128613471177 0.00370019897567117 down 4146 M257T386_2 257.131511042766 257.120636775468 257.13358591213 386.2365 374.847 401.949 28 26 21530 40163.5178999999 7965.7638888889 15085.4445000001 48306.5100000002 33777.45 24310.6747826088 15206.8766666667 13711.0302222222 13770.1220588235 17174.4210526316 17549.6860000001 20642.9465 21796.9507777777 18414.4130434783 45725.9051666666 31308.525375 24216.1411764705 43714.0809607843 66883.192066667 29116.6876666667 1093.76000000002 2429.29181818183 8782.17955555558 13296.8912500001 5770.65 11732.9888823529 57 1 64 TRUE FALSE 0 0 1 0 - - - - - - 5 germacra-1(10),4,11(13)-trien-12-al;artemisinic aldehyde;solavetivone;zerumbone;4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde CPD-9412;CPD-7557;CPD-4721;CPD-11421;CPD-13627 19 Triphenylethylene;7,12-Dimethylbenz[a]anthracene;alpha-Sinensal;beta-Sinensal;Solavetivone;alpha-Vetivone;beta-Vetivone;(+)-8-Hydroxycalamenene;Dendrolasin;Germacrone;alpha-Cyperone;Turmerone;Cyperotundone;Nootkatone;Albaflavenone;Germacra-1(10),4,11(13)-trien-12-al;Pentalen-13-al;Zerumbone;Artemisinic C14134;C19488;C09729;C09730;C09737;C09744;C09745;C09938;C16779;C16966;C17090;C17494;C17501;C17914;C17954;C19677;C19939;C20262;C20308
M257T392 3.21245372918459 0.00022177516730291 0.00216450216450216 0.00106230574688467 0.00565386624040257 1 1 1 1.1170855326915 Sc:Vv 0.178822696210534 0.17508361657122 up 4160 M257T392 257.297914344305 257.292946983776 257.305884044883 392.2735 389.259 394.601 22 22 3759 2577.939 1954.65818181818 2292.19031982422 4410.74121771918 3892.36464233398 1481.29966666667 7159.79366666665 5618.98200000002 7119.71649999998 8505.58266666669 7243.90881818182 6983.91600000002 4555.80349999996 6882.04684615386 4328.03200000002 2994.24333333333 3012.70756530762 5882.94139999997 3882.66380000001 6891.06000000001 10733.136 12103.2444166666 11443.2 7338.91166666672 12691.2186666667 9497.59999999997 26 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M257T422 0.301911335948166 0.00043234414266064 0.00432900432900433 0.00173780173855082 0.00981981553079373 0.972222222222222 0.874305555555556 1 1.03798288809343 Sc:Vv 0.377317509825403 7.32503836820412e-09 down 4144 M257T422 257.112556031289 257.109820798789 257.119500263279 422.008 419.955 423.237 19 19 3759 11391.3397705078 5499.14736842107 4401.38210000001 9576.61713867188 8955.51559448242 11068.271484375 4138.20960000002 5169.20431578947 7074.42545454543 7043.62375000003 5078.05052631581 3871.18714285715 10914.5118888889 8252.43194173177 6334.62983333334 5212.5103125 3970.11266666665 5116.8476153846 9311.86418780159 9043.11942545573 8279.29928571426 11596.0255714286 8918.66480769229 12777.2945454546 7467.47928571429 17582.30653125 [M+K]+ 218.143 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N,N-Dimethyl-5-methoxytryptamine C08309
M257T465 0.0326216371926199 9.25705331669934e-06 0.00216450216450216 0.000118882220121938 0.00565386624040257 1 1 1 1.85540072933084 Sc:Vv 0.420191670106834 0.11818722363254 down 4151 M257T465 257.160091918784 257.158931867164 257.161384567272 465.203 459.063 485.088 33 26 41304 751118.78664935 120679.9 130230.976227273 541259.698086957 280156.295631579 717557.909394366 79213.8960000001 115261.624 279906.1458 324721.232962264 282780.865714286 376009.203294117 333665.979463917 235565.143272727 77015.57432 71646.8724545455 156780.3256 101290.338461539 70581.9747931035 183996.750693878 45652.455 17674.1600000001 6195.19999999999 9546.88271428569 7133.43615384614 7387.59 157 17 206 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Lidocaine;Angustifoline C07073;C10751
M257T514 0.165397078307787 0.00132697662610856 0.00216450216450216 0.00413716897193274 0.00565386624040257 1 1 1 1.22695371191763 Sc:Vv 0.436826692814945 3.28538754476943e-08 down 4142 M257T514 257.109177109071 257.107728268699 257.110470532378 514.26 508.987 533.939 24 20 4443 20881.5202962963 4167.65923076921 7180.07381250002 25749.2540499999 31211.2210909091 36955.7265 9842.79116 20405.9130123457 20793.2384347826 9828.19911111104 9607.48943750003 19049.960338983 13089.2268 28662.415483871 19342.2743333333 9878.50981818181 8986.42729411772 26319.8827073171 21277.9053688049 25181.2643076923 7411.49855211046 4761.88731779876 846.951187500005 4489.89459228516 4624.35162984914 5630.39322391633 6 1 113 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Buthidazole;2,6-Diamino-7-hydroxy-azelaic C19112;C12025
M258T257 6.83531593435677 0.00194194599851105 0.00216450216450216 0.00556729068629467 0.00565386624040257 1 1 1 1.1427860045938 Sc:Vv 0.0470435096800578 0.00588439211075385 up 4171 M258T257 258.075636850541 258.07486214034 258.085799415405 256.77 243.417 270.794 20 18 37405 11703.48345 11121.9677282263 13319.5344147859 13289.9439290365 16029.7007211538 14351.389 73487.16 71187.8117857143 68900.8523333334 77327.1193235293 75200.1503333334 72351.2465384615 77318.1982857143 73482.4213333333 12024.0040277552 5498.78329411763 10786.5295527532 8496.0666818182 10963.7977212759 10348.7742996216 297656.15625 223599.43872 35922.7 74570.9760714285 69954.2577083334 91605.49632 63 7 356 TRUE FALSE 0 0 1 0 - - - - - - 6 (R)-pantothenate;trans-zeatin;cis-zeatin;5-methyl-DL-tryptophan;N-methyl-L-tryptophan;alizarin PANTOTHENATE;CPD-4210;CPD-4441;5-METHYL-DL-TRYPTOPHAN;N-METHYLTRYPTOPHAN;ALIZARIN 8 Validamine;N-Benzoyl-4-hydroxyanthranilate;Pantothenate;Zeatin;cis-Zeatin;Alizarin;Danthron;Anthrafravic C21216;C04207;C00864;C00371;C15545;C01474;C10312;C14267
M258T286 0.145923280100186 0.00360778349903409 0.00432900432900433 0.00905565982026981 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.33970981928641 Sc:Vv 0.260328539761342 4.7769936778502e-08 down 4187 M258T286 258.149757017443 258.144068853803 258.151093826446 285.6835 283.115 301.793 20 20 5820 20268.9513749999 4552.65692307693 22913.9906315789 10042.5674375 13892.0024285714 4675.90454545453 6091.65646153846 4866.17415384616 3094.323 4265.68741666667 5068.46783701579 2348.125 4615.72463285006 4890.57292307691 9673.27578947369 12583.7504666667 5483.71876923077 5270.75638461541 3744.33 14735.1866363636 7963.3692979079 4033.125 520.372576904297 6664.69499999995 722.547037760417 1881.07285199847 [324][M+1]+ 103 10 128 TRUE TRUE 2 score{0.9614}adduct{(M+CH3CN+H)+}name{Pro-Thr}labid{n00873};score{0.8793}adduct{(M+H-H2O)+}name{Arg-Thr}labid{n01223} 2 score{0.9471}adduct{(M+CH3CN+H)+}name{Pro-Thr}labid{n00873};score{0.8752}adduct{(M+H-H2O)+}name{Arg-Thr}labid{n01223} 1 2 Pro-Thr;Arg-Thr -;- Organic acids and derivatives;Organic acids and derivatives C15700;- -;- -;- 1 menaquinone-1 CPD0-1367 7 (+)-Elaeocarpine;(+/-)-gamma-Lycorane;Lapachenole;Dimethylstilbestrol;2,5-Dimethoxystilbene;Navenone;Methoxyphenone C10591;C12243;C09950;C14234;C15131;C17021;C19124
M258T313 0.0784445977727781 7.72853039720786e-06 0.00216450216450216 0.000105288912954777 0.00565386624040257 1 1 1 1.71871652891192 Sc:Vv 0.401039117976162 0.0575854078546107 down 4166 M258T313 258.043231410086 258.042223179403 258.044590931151 312.566 302.751 315.235 21 21 21188 75718.3508823529 54960.6247058826 50054.0012500001 42619.5400000001 77283.1430714285 44927.5696874998 62642.7539999998 63162.94415 43004.7887500001 41698.4822790698 27919.7305263158 44579.6776470587 45244.497 9488.74131774902 44071.2315 30780.0679999999 35557.2073333334 26192.7485625 87072.1816000003 59700.3533488373 4042.80499999999 5774.56025123596 2878.66653442383 6101.16520385742 3646.1894736842 4325.81927849265 [M+Na]+ 235.054 [M+H-2H2O]+ 293.063 38 2 160 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M258T325 0.249214538664632 0.000891319489149824 0.00216450216450216 0.00303218843574493 0.00565386624040257 1 1 1 1.21906436052465 Sc:Vv 0.121956075290631 0.122104410772542 down 4163 M258T325 257.959264547121 257.957559087258 257.961164426285 325.026 319.852 327.225 25 25 2258 7465.58437500002 5043.06214285716 5085.80985714285 7460.48062500001 4374.14606060606 7116.4375 3454.34900000002 2619.08779069767 3658.17078260871 3308.87199999999 3512.10392307693 2785.54116666667 3032.51666666666 3405.04615384614 3672.66299999999 4809.03889999999 2843.29857142859 3038.07999999999 9605.41848275861 1897.08749999998 1407.89333333333 1404.0109090909 1076.81142857143 5414.46670532227 1660.1 1038.1432 [M+CH3CN+Na]+ 193.939 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M258T382 0.00936115853254766 5.2614835310188e-06 0.00216450216450216 8.33682774584744e-05 0.00565386624040257 1 1 1 2.10636706359259 Sc:Vv 0.192200734295902 8.45383702061284e-09 down 4188 M258T382 258.155306949758 258.152099115474 258.156058420447 381.741 378.859 384.098 21 21 53540 93485.7028947365 74787.2374736845 24813.6998823529 279426.792959999 214445.598545455 234826.999545454 190007.316 123093.174111111 125629.608444444 147429.1 133798.683333333 104167.606222222 126132.86 103952.573529412 122342.274999999 110121.463157895 219911.699999999 125074.014000001 206135.515833333 128336.182 2575.87933333334 5765.68785095215 1652.39080810547 412.088012695312 1492.805066277 1598.60202205882 [329][M]+ 23 20 223 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Homocarnosine;beta-Alanyl-N(pi)-methyl-L-histidine;N(alpha)-gamma-L-Glutamylhistamine C00884;C01262;C04138
M258T393 4.80796832437087 4.57873292184671e-08 0.00216450216450216 4.30657303697214e-06 0.00565386624040257 1 1 1 1.32115295140097 Sc:Vv 0.0525007340058881 1.0340456750662e-09 up 4176 M258T393 258.109549448749 258.109119008849 258.109967281279 392.5605 389.618 396.528 26 26 1073726 566884.746444445 519976.489999999 431606.442500001 576331.544000002 727282.147999999 515918.47894737 2212174.4654 2315267.6592 2370727.128 2407046.59999999 2315575.1956 2113799.26136842 2250396.7545 2047353.6308 1127900.219 863952.281999998 1269786.87435 2412273.56 979283.283000002 1633608.795 4102932.58073683 4072262.11700001 3249175.814 2486900.2435 4130996.408 3452747.6805 [328][M]+ [M+H]+ 257.103 26 25 1817 TRUE FALSE 1 score{0.9684}adduct{M+}name{Glycerophosphocholine}labid{S0106} 1 score{0.9682}adduct{M+}name{Glycerophosphocholine}labid{S0106} 1 1 Glycerophosphocholine HMDB00086 Lipids and lipid-like molecules C00670 28319-77-9 71920 2 5-methylcytidine;N4-aminocytidine CPD0-2495;CPD0-2496 3 Lophophorine;Dinoseb;Dinoterb C09573;C14302;C18671
M258T40_1 0.0928307367665364 0.000526830325085167 0.00216450216450216 0.00202284262966241 0.00565386624040257 1 1 1 1.62007092049582 Sc:Vv 0.172826839122253 0.173140190996708 down 4170 M258T40_1 258.078892958579 258.077225031725 258.086180736566 40.1485 34.357 53.619 24 21 41456 48295.8782352941 29607.52002 50735.2594137931 45560.4184390244 77407.7167741936 47415.5776842105 25895.7594444445 21789.5732142857 29195.497375 27421.9471764706 23851.08 31850.4547368421 18443.0541176471 27576.28184375 9702.84306092696 2308.7592 4524.85094444444 21267.9647058824 16954.812 14399.9733333333 7441.89072418213 7267.75839063856 6755.46543078952 1569.915 1277.87333333333 12015.5525112152 [M+K]+ 219.123 10 4 230 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M258T405 10.0994121835005 0.000206700829826589 0.00216450216450216 0.00100503790581936 0.00565386624040257 1 1 1 1.61970502621448 Sc:Vv 0.260505661640407 2.62214304608764e-08 up 4167 M258T405 258.037731515201 258.035099922905 258.047915030455 404.583 389.245 408.175 17 16 6493 1555.26000000001 2262.18841552734 520.645555768694 2031.87563883464 6805.52923076923 2117.725 3582.33342857142 5636.19506835938 4981.70834786551 3448.99366666664 4613.91 6901.13076923076 3497.64299999999 4398.96153971354 1779.80053710938 3106.154296875 2546.76605224609 1882.51746826172 3584.00805000001 1357.87620000001 7226.6775 9674.44666666665 21604.9236170213 21441.7460454545 13055.9488888888 14574.1768421052 112 2 140 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic;O-Succinyl-L-homoserine;N-Acetyl-D-mannosaminolactone C11468;C01118;C03776
M258T466 0.0414091159119324 8.15598863321163e-06 0.00216450216450216 0.000109214075581628 0.00565386624040257 1 1 1 1.74262982698396 Sc:Vv 0.388819788470842 1.06455824403215e-08 down 4190 M258T466 258.163475050425 258.162609161186 258.165397111679 465.832 460.649 485.088 25 20 6109 38733.6808333333 12790.96875 19655.4695652174 33807.4915 46584.0302941177 94871.1986964285 8266.1875 23271.3035428572 32738.8078636364 37778.2699714286 42146.4437931035 44445.4257692308 26291.2205882353 28561.7074285714 4699.13434482759 5896.79571428571 10570.8318181818 4919.98099999999 6113.38938461538 14052.215882353 2386.90997314453 1376.3990020752 288.49658203125 1388.40786582545 866.426715087891 934.798932756696 64 17 289 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M258T478 3.25427655134444 0.00109426441500102 0.00216450216450216 0.00355197866570043 0.00565386624040257 1 1 1 1.02213325396319 Sc:Vv 0.26371677304245 0.179119181208442 up 4165 M258T478 258.027492748052 258.02516092166 258.028086688853 478.349 444.206 495.07 39 26 18976 58951.9774374999 17870.1411111111 43433.7853392857 70089.8605882354 63633.188025 45503.6534285715 261646.059304348 204701.406860465 140041.499 155901.487230769 213944.621860465 174780.48192 154875.234428572 102687.922580645 62049.4322857144 38794.5527333334 20741.3142857143 50372.0333333334 28943.9975454545 71027.1245283019 199091.930296296 142686.904714285 159514.1646 143634.2685 143880.1903125 155346.357310345 [317][M+2]+ 120 1 216 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M258T500 0.172015340272927 0.0185301243014722 0.0151515151515152 0.0349020620654291 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.04275789717291 Sc:Vv 0.316324363363649 0.239960352351517 down 4185 M258T500 258.144221925805 258.143578857305 258.144692100794 499.8695 483.371 507.648 24 21 15428 496048.300081968 72346.1376862745 79955.580293981 34973.0911111111 69761.08125 366568.720384 56586.0511836736 78826.481968254 80819.0115820896 36693.4685294118 41218.1491055875 41369.1293714286 43992.2848780488 48112.0802432434 79786.4555562337 60088.8848936171 97618.4616666668 36722.9624444445 112961.7916 26486.7768888889 35895.4065 22156.0418181818 20297.3705 26170.9333333334 97726.4840792142 64567.6116107443 58 23 141 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Stovaine C14169
M258T540 0.0835285150096672 0.000806901756769215 0.00216450216450216 0.00281088709758094 0.00565386624040257 1 1 1 1.41719196056286 Sc:Vv 0.514196706876225 6.89327954676829e-08 down 4189 M258T540 258.155426906828 258.154379662018 258.156333390771 540.175 535.458 543.975 13 13 4538 20003.5081162564 15639.5660612245 4683.42824999998 48983.8257575758 6891.81694117654 8405.41643478265 10653.469575 3711.18461538459 13616.3770263672 16019.0483254825 8112.36584615389 2355.56657142856 16449.4866577148 11605.920745098 13336.9904418945 4372.39319999994 26090.928 13683.190563305 14907.964804878 18455.1598378377 22000.2966134208 33728.4708077567 15138.2051696777 6549.52430555556 11699.5415148054 4450.25233260445 196 2 69 TRUE TRUE 1 score{0.937}adduct{(M+H-2H2O)+}name{Lys-Phe}labid{n01350} 0 1 1 Lys-Phe - Organic acids and derivatives - - - 0 - - 4 Procainamide;Homocarnosine;beta-Alanyl-N(pi)-methyl-L-histidine;N(alpha)-gamma-L-Glutamylhistamine C07401;C00884;C01262;C04138
M259T162 0.350713569702809 0.00506511734090795 0.00216450216450216 0.0118830462960961 0.00565386624040257 1 1 1 1.05942246587591 Sc:Vv 0.124386641816896 0.0989190006823757 down 4211 M259T162 259.078224330974 259.074401366748 259.081126708141 161.679 153.223 173.677 28 26 4784 35569.593 19190.4725454545 19999.7568181818 22133.6261764706 19059.8053333334 18640.1785 13883.2928571428 11306.05384 14649.0553333334 13900.6697931034 13555.0134782608 16381.409 13753.6038 15954.172137931 8514.12410416667 10030.015 12050.2012413793 9768.23578947367 17345.5902439024 11537.0116666667 4780.293 9985.43804878049 15155.866 4587.21676470588 15158.1535714286 18408.142 33 8 268 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Didanosine;Purine;1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol C06953;C20463;C01298
M259T223 0.238587667424097 0.00154468787972613 0.00216450216450216 0.00462815886899595 0.00565386624040257 1 1 1 1.07534619777078 Sc:Vv 0.400013270724554 0.08000964108517 down 4209 M259T223 259.074145463985 259.07341890092 259.075929275247 223.047 207.451 245.18 27 24 6061 12215.601 18587.41668 28708.68728 8997.86021052632 21014.0735352113 24062.4198245614 34991.8038461538 27218.4701818182 29666.2119402985 13870.5095454545 10188.918 21312.7444444445 32155.4647272727 13908.9668421053 8123.19530434782 12893.0398003073 17640.2127272727 13667.9641363636 6655.71650202134 23151.6899814815 25889.2221052632 16756.44 10056.2895 8529.79750000001 12389.1081818182 10902.5735263158 [M+Na]+ 236.088 164 9 260 TRUE TRUE 1 score{0.995}adduct{(M+CH3CN+Na)+}name{Salicyluric acid}labid{L0139} 0 1 1 Salicyluric acid HMDB00840 Benzenoids C07588 487-54-7 10253 0 - - 0 - -
M259T278 0.0293425592297324 4.68234669469867e-05 0.00216450216450216 0.000349748094597029 0.00565386624040257 1 1 1 2.03337358862283 Sc:Vv 0.376123027704343 2.80296199558427e-08 down 4205 M259T278 259.046331516134 259.040227698338 259.049102422475 277.55 254.254 283.289 20 17 7860 29567.3811428572 12626.64 21120.1398 11349.5725 8311.67999999997 23285.6945454545 12932.0308 8797.23078918457 7717.34454 10726.9943529412 8799.78789367676 7880.66119999997 19916.2589552239 14832.63675 3051.554 9674.16240000001 11650.215 7204.18649999998 3750.67707142858 9267.93466666666 2588.56099982011 2790.00456436821 374.235845151155 2933.85119628906 539.920967102051 3396.58377511161 [M+Na]+ 236.057 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 11-Hydroxycanthin-6-one C09212
M259T279 0.154952309706324 0.00872264758677105 0.00865800865800866 0.0185648384644582 0.0176845392272772 0.944444444444444 0.833333333333333 1 1.1933383884441 Sc:Vv 0.41437897469764 0.227225323428848 down 4210 M259T279 259.073869977517 259.065693105442 259.075340522014 279.0735 275.026 295.226 14 13 5059 64822.3130434784 10100.7698 31066.3466666667 8354.01862068967 14852.532208252 53104.5656052632 5659.745 17777.7094504617 12583.2651541574 16614.5232876864 11721.633 6170.71500000001 6703.41140000001 11943.7043478261 6856.89799999999 11259.4908336293 6855.00257142854 13137.2876753374 4965.2103515625 14441.9483184814 8420.13415384617 8783.85312543596 1534.6321105957 13506.1425231934 2330.61088779994 6076.01587383564 [326][M+1]+ 45 5 268 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 7 Thalidomide;Northienamycin;cis-4,5-Dihydroxy-4,5-dihydropyrene;trans-4,5-Dihydroxy-4,5-dihydropyrene;Precocene;Flossonol;1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene C07910;C17369;C18249;C18255;C09018;C09928;C12263
M259T283 0.26192281119525 0.00456042388486515 0.00216450216450216 0.0109238144688907 0.00565386624040257 1 1 1 1.11499682657102 Sc:Vv 0.265830738057154 0.0130187368167264 down 4221 M259T283 259.107089030492 259.105808966185 259.107996509633 282.838 281.188 290.445 13 13 4561 37094.7826891447 11676.4256134033 23483.7780761719 17707.2358558291 18224.6775085449 19150.2196151733 11168.6583703704 8271.62046666668 8171.8692 12177.3094444445 9210.8114285714 5956.95833333336 11435.7170869565 13843.7494074074 13490.024395752 7478.43176879883 15878.1200096494 12941.4526206569 4937.55938720703 17672.3232147217 14468.3821515152 29338.8466666667 16279.2652173913 30483.2934594594 3262.31384277344 11357.6252173913 43 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 N-benzoylanthranilate;1,3-dihydroxy-N-methylacridone CPD-423;13-DIHYDROXY-N-METHYLACRIDONE 7 Carbetamide;Hexobarbitone;Moxonidine;N-Benzoylanthranilate;1,3-Dihydroxy-N-methylacridone;7-Ethoxyresorufin;trans-2-(4-Nitrophenyl)-3-phenyloxirane C11075;C11723;C07451;C03141;C12093;C13630;C15268
M259T311 0.312245507998095 0.000485135827912736 0.00216450216450216 0.00190208178996532 0.00565386624040257 1 1 1 1.07123575331141 Sc:Vv 0.316178423894186 2.33783062230257e-08 down 4204 M259T311 259.0398676362 259.0327832884 259.047086612733 311.039 295.392 315.926 25 21 4152 15686.8017647059 17157 17406.4041666666 14845.4801764706 11405.2553333334 13834.6546956522 12962.245 19116.5625789474 18382.2997115385 10266.1586666667 8306.09757894736 14000.1535714285 19079.9438189338 9269.67298799402 23684.88525 12931.4509545454 32190.288 11879.7307692308 18251.9387234043 8125.63166666664 19426.7866426356 5878.89478975184 5753.57999999997 6707.7707118988 9546.07333333336 9897.96642857143 [M+H]+ 258.026 [M+H-2H2O]+ 294.052 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M259T320 5.10264645202596 0.00274714915313742 0.00432900432900433 0.00728235320409303 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.11835437498084 Sc:Vv 0.348515771969594 1.13709735599783e-08 up 4207 M259T320 259.075190142605 259.074521286603 259.076104400303 319.512 309.905 322.136 22 20 24264 15985.5366666667 34621.1775 27433.1493333334 14383.1348731631 14409.3218749999 19154.2146809896 114873.552 133363.13675 100871.920761905 86467.9251999999 78303.3969666668 114978.9186 108361.39125 22626.2771428571 26963.8681466239 45811.4930541992 24037.1526285807 51464.691040404 27848.0650345652 25549.4577777778 88767.4340714287 41240.6051538463 152158.246956522 103917.6775 31976.8875 106860.941428571 25 7 321 TRUE FALSE 1 score{0.9239}adduct{(M+CH3CN+Na)+}name{Salicyluric acid}labid{L0139} 0 1 1 Salicyluric acid HMDB00840 Benzenoids C07588 487-54-7 10253 0 - - 6 Northienamycin;cis-4,5-Dihydroxy-4,5-dihydropyrene;trans-4,5-Dihydroxy-4,5-dihydropyrene;Precocene;Flossonol;1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene C17369;C18249;C18255;C09018;C09928;C12263
M259T373 4.99190269760335 0.000349713893115616 0.00216450216450216 0.00148593648043379 0.00565386624040257 1 1 1 1.21758816769134 Sc:Vv 0.129812805622231 0.0961684125013975 up 4213 M259T373 259.080591660483 259.079401736022 259.0864770517 373.421 363.453 379.484 16 16 16404 19338.1139923096 15775.817549272 13104.7283325195 4100.60000000001 12125.3594650995 9389.93876470588 54383.3770434784 44649.3809999999 38042.4704761905 41853.8781818182 46715.2772727272 35340.2666666666 40352.750952381 37223.0386363636 9572.32810211182 11305.2889251709 19875.737709739 13674.1519886364 5683.98002624512 25233.3868269487 44813.4272608696 33456.18 77692.3078260869 118034.552903226 87035.6160000001 84958.6500000001 [M+NH4]+ 241.046 3 7 46 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M259T382 0.084903953537222 0.000864509366256476 0.00432900432900433 0.002965059317579 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.49609120904667 Sc:Vv 0.190179785535891 2.12027075457235e-08 down 4229 M259T382 259.158640753304 259.157791440883 259.163763606813 381.753 370.956 384.78 21 21 7177 11926.0150588235 12319.7912 3323.89522222224 40600.1451000001 27789.34235 31336.8309090909 25508.842 19397.6423529411 16348.6965625 20699.7801111111 17473.1306666667 14809.9195 21665.0998421053 13893.895625 18380.7099999999 17394.6292702703 30297.0757894736 20306.6531249999 28494.817 18922.8705882352 1947.46636199951 2142.08042907715 9312.65280000002 823.573557535807 2799.09073594037 3531.12255859375 [329][M+1]+ 23 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M259T393 5.07839893237056 4.04775554121693e-08 0.00216450216450216 4.06747537590491e-06 0.00565386624040257 1 1 1 1.34564530902775 Sc:Vv 0.0690226632618254 0.0554025290003422 up 4222 M259T393 259.113163343009 259.112605794205 259.113683037713 392.5605 389.618 396.528 26 26 106669 66195.4222363636 52780.3166666665 42742.7294117647 55395.4730999998 67039.0334615384 48236.8200000002 222985.673647059 246068.496666667 248032.996000001 233516.609374999 231726.353388889 203580.669117647 223138.7185 203175.862631579 111569.28 83720.1005882349 136560.541736842 221215.584999999 95336.9333333334 168007.435722222 393314.316666665 402900.782900001 308478.677894737 235948.025105264 395725.67764706 339908.542105263 [328][M+1]+ 26 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 C20819;Fluenetil C20819;C19031
M259T406 0.0915752511938888 1.10475473380721e-05 0.00216450216450216 0.000133627586475013 0.00565386624040257 1 1 1 1.51563226699735 Sc:Vv 0.228263390185011 0.235411663025885 down 4232 M259T406 259.175845008987 259.175201788763 259.17651014899 406.355 401.481 409.988 23 19 17036 97823.2631944445 51063.7057894736 40798.42 72983.2590666665 158713.0285 129516.774133333 67755.736 37825.3461052631 29727.4462857143 56721.3103783784 54136.8085714286 51550.3314814816 48953.4383999999 52933.6615384614 13983.84 33541.2257142858 116365.791666666 5124.99351027916 44274.524 16865.4095238095 11741.3701904297 7516.49879455566 14927.8573925781 10856.0210266113 13198.7463422503 12036.6846383902 [M+H]+ 258.164 16 7 200 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Cicutoxin;Enanthotoxin C08402;C20044
M259T416_1 0.110999475728261 7.16465632939796e-07 0.00216450216450216 2.22255579062617e-05 0.00565386624040257 1 1 1 1.42762645490071 Sc:Vv 0.545324760826514 0.241799986074376 down 4202 M259T416_1 259.024132976778 259.022529919431 259.025526120838 416.182 411.432 429.465 20 16 3076 5453.19230769229 4109.89623345269 9792.12266666666 9098.27999999996 8489.02727272722 6460.15258789062 5760.03374074076 5936.96795654297 6898.57999999998 6164.70666666665 6831.36142857146 9026.92653571429 20023.7467297297 12113.3776129032 16721.4607692308 17717.725 5347.64466666667 3677.29333333332 15448.9798387097 4553.76742384169 1455.02965545654 2060.85461807251 1666.07256698608 3089.38648986816 1939.16416168213 1168.94110679626 [M+K]+ 220.057 14 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 (R)-(Homo)2-citrate;(-)-threo-Iso(homo)2-citrate C16583;C16597
M259T458 5.15104001275422 0.000433121191700314 0.00216450216450216 0.00173973551445869 0.00565386624040257 1 1 1 1.25184547090735 Sc:Vv 0.202521096997103 1.47707123966435e-08 up 4224 M259T458 259.128278559746 259.127620213133 259.129194546023 458.045 452.656 477.363 23 19 77858 19158.6355245839 14076.6498718262 17767.7113342285 31068.5837096774 18640.1909166666 94784.048035714 32909.267368421 33799.9444444445 40909.7260000001 38057.6966666666 40493.6583333332 49274.742 31691.779736842 51556.8231578946 12938.489091353 7291.9035 18244.3170410156 12572.0174449574 11611.1247368421 15207.8936767578 300538.032 144854.355555555 113934.564516129 130795.922105263 114248.818210526 148594.824 [M+NH4]+ 241.086 80 6 141 TRUE FALSE 1 score{0.9659}adduct{(M+H-H2O)+}name{L-Saccharopine}labid{L0155} 1 score{0.96}adduct{(M+H-H2O)+}name{L-Saccharopine}labid{L0155} 1 1 L-Saccharopine HMDB00279 Organic acids and derivatives C00449 997-68-2 160556 0 - - 1 Benquinox C18924
M259T460 4.07386358424029 0.000104193271612694 0.00216450216450216 0.000608544607228237 0.00565386624040257 1 1 1 1.19694604693968 Sc:Vv 0.513748405958792 1.14419745242905e-08 up 4215 M259T460 259.091785466515 259.090871162738 259.09277211272 460.4775 450.778 465.419 22 22 36441 7159.80368421052 9864.55105263154 9222.78763636363 13585.8965996636 12486.9057037037 24803.191725787 14713.1789473684 13342.3477894737 17329.4242105264 20516.4710526316 22995.84 17650.5083333333 14574.7291111111 44408.0044210526 5826.00000000002 5588.30455555555 16114.8452148438 12564.6764221191 5527.8212631579 7134.36631578947 64990.254 51636.7579999998 76654.8365999998 49860.826 104092.168222222 74123.2306296295 [M+H]+ 258.086 54 10 184 TRUE FALSE 0 0 1 0 - - - - - - 1 5-methyluridine CPD-15123 2 (1-Ribosylimidazole)-4-acetate;Spongothymidine C05131;C16744
M259T509 4.98215065083047 0.000176422198026785 0.00216450216450216 0.000894651427225733 0.00565386624040257 1 1 1 1.2172341035115 Sc:Vv 0.216948439480769 0.141945351651136 up 4200 M259T509 259.002308854631 259.000242209692 259.003471115925 509.035 502.615 514.147 17 17 2734 2161.22262252005 2568.47739045516 2498.24045898437 1718.36599999997 3088.65711705825 2891.59771728516 12615.7488947369 8983.83777777784 11853.2501904762 12609.9200000001 8318.24117647056 9037.91437499996 8633.96999999996 6641.12870588239 1955.1675 3816.50596923828 3773.74170684814 3563.9114654541 3236.63538882607 1957.75554545454 13866.3669375 17165.6739636364 6964.68750000001 23876.4574666667 7499.52794117649 7771.93147826088 [M+NH4]+ 240.976 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M259T613 0.123950604014927 7.88867732141927e-07 0.00216450216450216 2.40277666497218e-05 0.00565386624040257 1 1 1 1.37572667451547 Sc:Vv 0.248778611286168 0.207571224122494 down 4201 M259T613 259.022299900646 259.021281959078 259.022970728707 612.585 609.157 614.599 14 14 395 1671.05271402995 1833.17333333334 2759.20518867925 2540.49733333333 2405.44047368421 1163.37571428572 1470.70790243902 1725.75938845903 1688.90386439732 1705.54524999999 2232.24906529018 1735.79137931034 2922.55460526316 1729.18588235294 3693.087 3946.40834042554 2388.70789473685 2990.88443902439 3824.86500000001 1331.79447719029 423.645976945466 429.448135375977 449.550223872347 461.127471923828 250.697993977865 347.691470286885 [M+Na]+ 236.033 225 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 2-Carboxy-2-hydroxy-8-carboxychromene;2-Hydroxy-3-carboxybenzalpyruvate;3,6,7,8-Tetrahydroxy-2-naphthoate;2-Imino-3-(7-chloroindol-3-yl)propanoate C14094;C14095;C21321;C19688
M260T258 8.77701492002223 0.0026198554661552 0.00216450216450216 0.007038766159869 0.00565386624040257 1 1 1 1.24001481774855 Sc:Vv 0.0901163039074483 0.0347719856930597 up 4253 M260T258 260.091427591867 260.089976934653 260.104409562462 257.789 245.496 265.27 25 19 87904 4495.49844444444 7377.2115 13511.8531578947 5661.64350000001 21667.4204427083 20345.1103591919 61824.4656981132 59409.5176111112 61811.2629473683 56076.2773684212 59941.6263157894 47350.3821999999 50382.6997058824 52930.704 1734.65384615385 15195.2834415436 12141.4703674316 21343.2897949219 16894.7002024931 10714.9800648409 190116.151238095 412497.342333332 43704.595 90468.3128095237 26546.60275 78990.1363636364 63 8 271 TRUE FALSE 0 0 1 0 - - - - - - 2 N, N-dihydroxy-tetrahomomethionine;dihydrozeatin CPD-14052;CPD-332 11 Kokusaginine;Maculosidine;Skimmianine;Dihydrozeatin;Ethoprophos;Cyperaquinone;2-Hydroxy-2H-benzo[h]chromene-2-carboxylate;cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate;3-(2-Carboxyvinyl)naphthalene-2-carboxylic;4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic;Benzoyl C10701;C10716;C10740;C02029;C18687;C10322;C11425;C11426;C16209;C16210;C19346
M260T437 0.209718498910381 0.00508113456905935 0.00865800865800866 0.0119127788454748 0.0176845392272772 0.944444444444444 0.75 1 1.0491761417273 Sc:Vv 0.600253467314718 5.55465815606417e-08 down 4254 M260T437 260.094626725379 260.092603138363 260.097587240121 436.941 430.465 438.837 15 15 5810 5143.78714285715 10782.0660422189 9323.15497970581 22236.736 11831.2148 11964.7352941177 14525.55 16036.0500610352 13666.0874061584 4507.77783333333 2390.08800000001 5873.84071428572 4015.51615384616 14216.7875 12062.0412254333 8597.6 16319.2788235295 15235.0375671387 8217.456 9656.10031578949 4569.72568421053 4742.93500000004 12186.2226300921 5547.12085714284 14320.0393269857 12772.1894249549 [327][M+2]+ 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 N, N-dihydroxy-tetrahomomethionine CPD-14052 0 - -
M260T446 0.142923251224036 0.00198188944378092 0.00216450216450216 0.00565972168825169 0.00565386624040257 1 1 1 1.28754386374711 Sc:Vv 0.0874815974719104 0.038763081936574 down 4265 M260T446 260.171022937665 260.170136696913 260.171715244534 445.9705 442.459 447.924 20 20 8544 34631.5319444444 14299.3269047619 6154.1802 43724.2877142857 32735.1237230769 41991.0834545455 26257.8972962962 23860.3444999999 20433.9679565218 22295.6568636364 19529.1805 22432.0064800001 21452.9075862069 19168.0587692308 15437.3023913043 24171.3200434782 24791.5085714286 29950.3326086957 27322.6121818182 25110.8478260869 5473.43938191732 5092.84799194336 4467.40713500977 4944.36076707106 5810.82662200928 5964.0974299113 28 4 52 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M260T466 12.8333482627037 7.93174886412375e-06 0.00216450216450216 0.000107078354925069 0.00565386624040257 1 1 1 1.64232859975297 Sc:Vv 0.42942765275495 2.63857364616624e-08 up 4242 M260T466 260.043980527935 260.038341234176 260.052272321342 466.091 463.479 494.021 21 19 6606 2303.91276923077 4873.04541666667 3007.16315789473 5576.4845 4555.08560000001 5664.05597727273 8678.57454545454 21523.4845 17306.8014736842 14495.8422727273 15740.3364705882 11947.3927272727 6228.00335294116 5959.33210714284 3665.7106119403 3553.0637432596 2590.291 2974.00714285714 1955.92082758621 3353.26833333333 47317.995990954 46900.2901855469 10903.355929726 16878.4292120683 15609.4357861971 27282.6102832613 64 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 N-Sulfo-D-glucosamine;6-Deoxy-6-sulfo-D-glucono-1,5-lactone;2-Dehydro-3,6-dideoxy-6-sulfo-D-gluconate C01075;C21064;C21180
M260T501 0.0760632830392031 1.09334350896917e-06 0.00216450216450216 2.94826597131893e-05 0.00565386624040257 1 1 1 1.51650551232182 Sc:Vv 0.403418366090066 0.123652599345889 down 4237 M260T501 259.956431991317 259.955239480197 259.95707988917 500.8 488.292 506.547 23 19 10548 150742.732974359 78671.3681460673 64623.0586296295 78843.1064864866 47309.4272 129340.264833333 9721.12521428567 17425.29375 37610.8347352941 24051.0817667643 25311.3913043478 20236.41 22344.9852905273 13368.9594736842 74274.1215714285 145931.746329114 35099.1028888889 219344.51245977 83779.664121212 162337.345833333 8616.69662475586 6808.18825615777 9165.125 4743.69358892026 10383.1664199829 7256.75763298484 [M-2H+3K]+ 145.082 [M+2K-H]+ 183.038 58 11 104 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M260T536 0.077947192085486 0.0106911945291353 0.00432900432900433 0.0219902683833177 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.26836910383024 Sc:Vv 0.314404135472714 0.01854411448728 down 4267 M260T536 260.171019938537 260.169148708979 260.172568587677 535.539 530.547 537.696 17 16 5468 3947.30057040128 1761.18160113166 3655.18153846153 5480.58128356934 21893.1252631578 50716.9002272727 2963.32226666665 4016.31999999999 4703.6213888889 7589.90071874994 6860.05195121952 5359.5135 7588.53133951823 6905.52472727273 6120.32273015871 3166.36515789469 3330.86769230768 25187.5059325842 2120.82993507385 1099.71863636364 4152.4658203125 3184.82849121094 324.802500000002 1622.73423936632 2385.11869628906 1885.1767578125 188 3 289 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M261T220 0.220264843539872 1.38867985090627e-05 0.00216450216450216 0.000154608986809707 0.00565386624040257 1 1 1 1.1683517335004 Sc:Vv 0.452409711120001 0.276514068882714 down 4297 M261T220 261.094070094648 261.09332507981 261.094582411082 220.2675 214.724 227.389 24 24 17663 190699.147864865 157970.323411765 116711.123830986 88970.2844444444 86451.9046153846 153784.219615385 102121.984274194 78797.2949324324 37613.2133 89612.7006923077 41035.3211538462 36764.8883870967 37138.0043243243 42262.6717096774 22034.3647586207 12666.4791428571 24095.2665384615 37789.6295714286 11107.5688888889 29182.8007058824 34042.5818647112 33585.4341259003 51842.7373333334 22003.10112 37495.1072727272 37887.1740454546 [334][M]+ [M+Na]+ 238.104 164 19 46 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M261T277_1 0.208305012871794 0.00319733929396083 0.00216450216450216 0.00822202932613681 0.00565386624040257 1 1 1 1.32170118389855 Sc:Vv 0.527529183919158 0.114424596768363 down 4287 M261T277_1 261.028008400681 261.026894482562 261.029650349912 277.282 262.597 283.289 23 22 13670 55952.9205882353 36720.7414468085 79494.0972711864 35878.3087037037 69584.7900000001 56822.51616 68502.8559111111 63223.0384390243 29671.89 31074.5826086957 27115.1242857143 31864.8688333334 34246.9620000001 6990.09490909093 32502.6897727273 23824.8742777778 49240.9165714286 25830.15 15768.5741052632 106678.944875 44983.414962963 15840.132 3846.13379116716 9891.31057332357 1296.64503005455 5275.53617858887 45 6 135 TRUE FALSE 0 0 1 0 - - - - - - 1 L-histidinol-phosphate L-HISTIDINOL-P 4 D-Galactose;D-Glucose;6-Deoxy-6-sulfo-D-gluconate;Metoxadiazone C01067;C02827;C21182;C17532
M261T315 0.30365225809067 0.00985591797426041 0.00865800865800866 0.0205442587689592 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.10749035319743 Sc:Vv 0.516131839116242 7.86594807831224e-09 down 4286 M261T315 261.027570934201 261.026684280433 261.031089453626 314.778 297.586 320.787 38 26 22756 146595.182962963 92636.0063636364 156126.036176471 58856.6001818181 131111.891 59914.6555555554 88635.261 142616.8044 126597.855017544 60091.8588947369 45763.242 60450.2749999998 87699.8932222223 18543.0280833333 28540.1024999999 40852.7344285714 83835.6208695654 41020.8148125001 36577.1526956522 105875.9625 197367.025714286 48966.3860000001 10480.7192903226 63911.9146875001 8647.23115384615 14258.69775 [M+CH3COO+2H]+ 199.999 [M+CH3COO+2H]+ 199.999 [M+K]+ 222.061 36 10 178 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M261T42 0.0816683167479167 8.53082863326055e-06 0.00216450216450216 0.000112753335331714 0.00565386624040257 1 1 1 1.53872540734851 Sc:Vv 0.0981787509704024 5.4187618804628e-09 down 4304 M261T42 261.130379108714 261.128980684999 261.131033093829 42.273 39.902 46.76 26 26 121067 404838.756 151742.989538461 346414.0175 187154.089230769 264081.74631579 115807.25 252714.107846154 242207.032307692 229347.55125 248374.07064 237016.609615385 210210.445263158 217098.9268125 175160.947529412 332658.55056 368382.845217391 157326.47588 95043.8439230769 363851.7699375 195436.755384615 27986.216 21193.8637368421 30952.0388333333 22574.8264761905 18821.5508 25327.666 [335][M]+ [M+Na]+ 238.141 77 7 119 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pirimicarb C11079
M261T454 13.835368204149 3.88013986146857e-05 0.00216450216450216 0.000312030125521792 0.00565386624040257 1 1 1 1.69635760541599 Sc:Vv 0.388837309187219 1.76996934190478e-08 up 4283 M261T454 260.999679632814 260.993482975555 261.000240321643 454.439 438.396 462.602 13 13 6807 3138.26803107011 3139.35934753418 2768.15856933594 3632.22206115723 3065.69186561986 2778.48272865697 4832.38857142856 7390.55214814813 9734.05393548388 7928.20588235296 8166.49777777778 6944.44153846153 2307.8758 11081.9370625 2669.3036145662 6956.12833557129 2933.39743523849 2242.64343904194 2886.25673314145 2494.27414422286 12147.59 21950.668235294 24953.6273684211 38580.225 31355.6678437501 17974.873 [M+K]+ 222.037 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 3-Deoxy-lyxo-heptulosaric C21044
M262T204 5.87355212760496 0.0214136149515836 0.0411255411255411 0.0394669808725142 0.0676525796856005 0.861111111111111 0.5 1 1.08056212785378 Sc:Vv 0.233121668655446 0.164747376514211 up 4335 M262T204 262.114467136771 262.112938926581 262.116850267856 204.197 192.673 213.513 15 13 3759 3026.15169143677 2623.39686584473 1106.26560000001 2866.08607416568 3252.15943185907 2833.17489624023 6966.45571428572 4266.915 6412.42289999999 8090.965575 6805.78916098855 7184.72238095238 5051.6052631579 4205.57262500001 3004.06111653646 2564.31058622661 3191.29892349243 2251.54732818604 2402.9228269789 2502.13239905948 8328.27479999999 1879.452 23186.0221739131 5214.99688235293 20074.6933333333 24024.1097142857 [M+CH3CN+Na]+ 198.099 40 1 50 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M262T221 0.303114369828802 0.0032500572944943 0.00216450216450216 0.00832663404039431 0.00565386624040257 1 1 1 1.08726875471699 Sc:Vv 0.24973283090144 0.253394414317401 down 4333 M262T221 262.096893334823 262.091721135713 262.098221934718 220.971 216.919 246.625 17 14 2529 22368.7273333333 15829.452 8886.89419230769 9586.69709677419 11071.2726923077 16112.5714285714 9178.38476923076 6675.754078125 12138.3106133246 10969.4391812411 5503.38155555555 9327.65598297119 7853.88160923549 9682.74828389486 7395.10621925636 13585.8310888672 5320.61033165973 6113.25065671642 4172.99432842548 5087.04745755877 7707.20115305583 10444.4372558594 6119.14636363636 1484.568 4885.73715 4514.20135294117 [334][M+1]+ 164 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Bupropion;Pentanochlor;Monalide C06860;C18882;C19053
M262T27 0.00068303828216874 1.68607788243376e-10 0.00216450216450216 1.65193480531448e-07 0.00565386624040257 1 1 1 2.74475197555938 Sc:Vv 0.158797859922135 0.149213547053972 down 4319 M262T27 261.987183368302 261.985955539842 261.987686521891 27.444 26.304 29.329 20 20 201282 551777.1258 174393.648421053 342838.565588235 275887.44 450554.306052632 143705.354 256348.42262069 229955.6408 313597.918823529 197479.044827586 199000.22 227557.183913043 216871.413333333 231125.433333333 330795.283764706 164669.602 41413.2266666667 130845.6288 296243.835555556 176473.2458125 202.201239776611 217.317478380705 218.648399734497 654.915618796098 161.910767873128 292.604660931756 [337][M]+ [M+H]+ 260.979 110 20 243 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Sulfallate;Thicyofen C19096;C18945
M262T370 0.114595975835203 0.000140152510869719 0.00216450216450216 0.000759692517425211 0.00565386624040257 1 1 1 1.45477382139294 Sc:Vv 0.133619945818439 0.133051579018441 down 4320 M262T370 262.0078823753 262.006038875967 262.009434050869 369.799 363.277 372.16 15 15 2734 6991.4931923077 3487.39821200901 4878.12488471137 17018.6193870968 14369.5862068966 14015.4358846154 5634.08968421051 5143.86533333334 5830.30205112033 3885.38166666666 4814.83368421052 6025.50263157894 4769.09700000002 4755.86222222222 5554.07558477493 6653.55865769159 4357.53055555554 7697.57333333336 8034.94990997314 4379.27286783854 1403.02142857143 800.791999999996 1536.6751675076 1942.08589172363 1285.38602023655 1961.04243299696 [M+K]+ 223.04 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chlorbufam C19060
M262T41_1 0.128603227421076 0.0115902071502525 0.0151515151515152 0.0235144202701498 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.17722525069962 Sc:Vv 0.135964650542419 0.0480775855537515 down 4326 M262T41_1 262.042562046268 262.040699123135 262.052324187872 40.817 30.76 46.453 17 16 21949 8715.694 1327.58445739746 21397.3725 1720.593 9208.97400000001 1871.24196312644 12869.3973548387 11234.854877551 11416.36575 9099.62842039629 9028.8 9255.49090909092 9095.36727272728 8615.43272727273 12805.32 31758.54155 597.7015 2140.45 13606.9672727273 3506.09664916992 411.399664560954 317.395643754439 3481.83192755959 94.4105003356934 1120.23477172852 1630.33256835938 [M+H]+ 261.032 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M262T42 0.178844522009161 1.92424088056347e-05 0.00216450216450216 0.000189633696838094 0.00565386624040257 1 1 1 1.23834572876604 Sc:Vv 0.100109093670475 6.01800085695498e-09 down 4337 M262T42 262.133752413997 262.131894350475 262.135347032829 42.273 39.902 46.76 22 22 14947 49271.8147692308 22194.1927777778 41254.976 22646.8266666667 34040.6672222222 15128.6526315789 31102.112969697 27217.7306153846 27176.2588235294 28079.2296296296 28276.9671428571 24467.5253333333 23930.3452173913 21410.3283333333 39985.8092307692 43895.15 18120.2766666667 14329.7581818182 43417.5262666667 24914.6372222222 3747.276 6447.99690755208 5888.82979310345 6069.16270999908 6676.48824390612 7691.24212265015 [335][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Yellow;Anatalline C19553;C12454
M262T480 0.170949481428669 9.15575716162891e-07 0.00216450216450216 2.67107287715313e-05 0.00565386624040257 1 1 1 1.38926631239714 Sc:Vv 0.550408106268374 0.230495811908002 down 4318 M262T480 261.97229689061 261.970697270037 261.974640929425 480.2705 470.905 482.533 14 14 3331 21621.5255 6069.31540934245 8410.13102564103 15272.6099175347 13627.2624 26594.0367047345 4399.10624999999 2409.19649999999 4468.53182608695 2356.46153846154 4275.96470588235 10148.0761617025 9716.2802734375 6200.4432 9447.09343478262 11900.895 7395.43859999999 17757.454 15266.8812972973 10369.6427272728 3578.95141836313 5342.52391270229 3520.76382107205 3942.35521570841 3775.56008572049 4596.63461017609 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T27 0.00874733628786541 1.30907217621575e-07 0.00216450216450216 7.96291856000057e-06 0.00565386624040257 1 1 1 2.23167152911024 Sc:Vv 0.193972379906303 0.163678200402548 down 4356 M263T27 262.989494192525 262.988597355954 262.990018589236 27.444 26.525 30.08 20 20 15449 46234.8546666667 11096.6006 27833.9788235294 19653.8336842105 33633.8075333333 10387.604 16314.1857222222 18168.868 23699.3042105263 19726.7219047619 13492.7375384615 14723.3955 16712.3376 20640.3418666667 23018.9230588235 11352.5099 3757.6335 11287.7615384615 22049.7417 12883.1314736842 406.430484771729 818.744644277236 227.676989449395 184.95685005188 145.407400131226 169.805316925049 [337][M+1]+ 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T278_1 0.0745256872173161 0.00049318278164801 0.00216450216450216 0.00192534333685111 0.00565386624040257 1 1 1 1.77672609219677 Sc:Vv 0.505880287802271 0.223650642815486 down 4359 M263T278_1 263.022297801241 263.020222981555 263.029030453589 277.7665 263.378 279.736 14 13 3076 10787.5250909091 4402.89235714284 6992.80714285712 6246.57846153847 10759.8364824568 7341.43133333332 9951.00027777776 6357.4373076923 3058.37696668837 4135.63879394531 1536.86000000001 4957.48541618796 5681.07537231445 3297.64103889465 6639.32407142859 4169.00546153848 5862.26094970703 4449.63257142859 3737.5106 6202.77756249998 3023.36551717122 1427.65671579461 175.795806884766 1682.76105041504 700.043086242676 1383.83449639214 [M+Na]+ 240.032 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T278_2 0.286376208062258 0.00442845509008812 0.00865800865800866 0.0106954286142494 0.0176845392272772 0.944444444444444 0.75 1 1.22497166270591 Sc:Vv 0.749056215765827 0.198727921576324 down 4363 M263T278_2 263.060539202468 263.059580470226 263.061098950592 278.136 274.113 293.746 27 22 27535 153938.511438784 67600.0169565219 98248.5300000001 142186.737772727 140610.381521739 137827.86325 59204.9045000001 33077.1104999999 37784.4222380952 54997.8242899577 50935.9957059224 88465.4022727273 138695.77826087 210364.431818182 156394.455608695 97982.4000000002 53515.2868571428 135401.799909091 168241.976923077 166410.383222222 62821.5597894737 39256.2772727272 54350.6496 107838.10875 47207.6036190476 459051.221617391 [M+CH3CN+Na]+ 199.043 [M+Na]+ 240.075 45 19 193 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Methylmethionine;Dinoseb;Dinoterb C04078;C14302;C18671
M263T307 14.1879691113369 0.00738602601314395 0.00216450216450216 0.0162252443640758 0.00565386624040257 1 1 1 1.29572125763153 Sc:Vv 0.228430907342378 0.0859127570065658 up 4351 M263T307 262.599460623546 262.587555850527 262.601706971643 306.711 299.494 318.151 20 17 14506 2627.28134591239 1591.6818378155 233.484252929688 1421.52417428153 841.113189697266 1457.21554545455 11159.0958461538 15013.2517857142 11956.2135 12891.46 12013.4245 11642.7831818182 9459.84692307691 5879.43632289342 1397.63400000002 4850.42424665179 14196.4461707317 1494.72 2322.50228571429 7950.93959999997 74063.3723157895 24086.8645714286 2239.646484375 3503.22988888889 2603.81366666666 5915.83307974679 [M+CH3CN+Na]+ 198.575 [M+CH3CN+H]+ 220.557 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T317_1 0.113130736148957 0.00232315124264778 0.00216450216450216 0.00641157022530749 0.00565386624040257 1 1 1 1.52841292268248 Sc:Vv 0.420117244986813 0.0386579562432864 down 4350 M263T317_1 262.551064069894 262.542760954808 262.55231084209 316.8475 300.352 321.616 24 23 47585 22024.6311250001 41230.5599999999 20438.359375 42049.4828000001 44415.8631818183 33253.2959999998 49817.775 51095.0024285716 44961.7566666667 34361.2546666667 19557.0514285715 34037.7757142859 35625.546 7686.12325000001 91403.3567857141 162353.44 39428.848 22705.4723636362 23300.4966153846 15674.5927272727 16438.4488000001 13871.691174825 1078.18172200521 7114.88374999998 391.99951171875 1966.8235 25 1 209 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T327_1 0.245689886948914 0.00163057729314435 0.00865800865800866 0.00484230796552113 0.0176845392272772 0.944444444444444 0.75 1 1.14391463780324 Sc:Vv 0.26054068530656 0.24891697439676 down 4353 M263T327_1 262.911229021463 262.909777500529 262.913202945295 327.453 319.852 340.013 27 22 2654 9766.90400000003 8032.60999999997 14932.0638260869 3403.36888888889 14079.5321052632 6276.7418181818 5561.07224999999 5215.79895652173 4147.21633333334 4389.35166666668 5628.837109375 1898.24000000001 5289.18273722331 4757.81900000001 5858.19408695652 4039.29145454546 5305.24444444443 7323.61440000002 3168.8196923077 7160.01043478261 5283.8445 2870.52355957031 1963.99212239583 5844.39529411762 2305.42499999999 1077.35400000001 [M+K]+ 223.952 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T358 0.0572081236060964 0.000587596312030623 0.00216450216450216 0.00221635221063331 0.00565386624040257 1 1 1 1.73035269726063 Sc:Vv 0.198422833846341 2.61505808867093e-08 down 4366 M263T358 263.073087944697 263.072509304516 263.073849477087 357.542 352.851 359.362 23 23 95985 173967.275285714 229136.998999999 498651.848 89899.2162499998 117378.341818182 101591.347826087 135041.229714286 89321.8336999998 83126.2389473684 118637.062714286 98335.0709999998 74802.6057142858 125145.11 104272.02 248898.874090909 211461.813333333 88240.9363636363 422021.150571429 230424.860000001 206282.4 19945.2212171053 14099.3227021591 55574.7107692309 2176.15410940988 37721.9163461539 30412.5022727273 12 17 120 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T37 11.4288301206253 0.0022468816433552 0.00216450216450216 0.00625540931429607 0.00565386624040257 1 1 1 1.52514485822232 Sc:Vv 0.896597964361238 2.94442507580907e-07 up 4384 M263T37 263.199428893623 263.193731434925 263.201946810095 37.1785 29.366 41.913 20 19 5620 3602.1975 4637.53725 1743.5695 2135.41104166667 24731.3057302747 24619.1210250854 2301.52661538462 4176.024 2763.99 3089.3505882353 16610.9390547379 15896.3920656134 2224.98881818182 17356.6452455139 2719.25333333333 3880.46452380952 4577.49052631579 47541.8899436619 2843.26457142857 23309.5608722853 6363.369125 10379.3244883721 10091.7655454545 8793.645 6823.26081818182 8714.97090909091 [M+H-H20]+ 280.209 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T397 0.128521440825891 1.94716809011874e-05 0.00216450216450216 0.000190773793629383 0.00565386624040257 1 1 1 1.55325109443915 Sc:Vv 0.772739708857458 0.190809501804995 down 4362 M263T397 263.060365384354 263.05920046935 263.061772882963 397.408 395.247 416.257 27 25 9911 57784.2426896552 18910.2511111111 28994.3214814815 42542.9382222222 42186.1653571429 54869.3535999999 14826.7417826087 7069.80571428572 11821.5334054054 10577.9519375 13801.7863333333 31561.7454166667 58584.8894399999 34123.164625 58573.5692000001 26981.6961818182 19173.0555555556 44329.22624 55195.4042307691 27364.7446153846 9133.09090909091 19905.807220459 13503.10335 20861.0463157895 10068.3282352941 19921.0129411764 18 5 78 TRUE FALSE 1 score{0.8367}adduct{(M-H+2Na)+}name{Ala-Glu}labid{n00890} 0 1 1 Ala-Glu - Organic acids and derivatives - - - 0 - - 0 - -
M264T27 0.00324246416043606 5.55512513671103e-07 0.00216450216450216 1.90521612700804e-05 0.00565386624040257 1 1 1 2.45454859643667 Sc:Vv 0.117980454742905 0.114889778448389 down 4392 M264T27 263.982704335675 263.981789734591 263.983252282585 27.444 26.342 29.329 20 20 26049 83046.8665882353 23348.3966666667 47219.28 37242.265875 63768.1503125 19929.583 36915.2736842105 33714.731 41494.32 28196.4432727273 30529.8364285714 34499.27 33436.1592631579 30993.6486666667 45632.0705294118 21214.38 5776.545 19762.47 39245.1041538461 24562.1755714286 90.2739686965942 187.076971190316 292.428737640381 378.628491537912 33.6117744445801 119.022076129913 [337][M+2]+ 110 20 88 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M264T307 0.0993157284552773 0.000135848366342778 0.00216450216450216 0.000743561100135959 0.00565386624040257 1 1 1 1.67671327201411 Sc:Vv 0.374012174958735 0.142239487460472 down 4389 M264T307 263.561242618629 263.559532756616 263.564640419468 307.006 303.494 312.676 21 21 4968 40024.5525405405 37003.5388235294 45015.6542727273 28187.1372222222 35502.2954166667 38451.6705882353 25987.6692307692 14584.32 17905.2788571429 9956.99006451613 11029.0799666667 17511.504 15152.5371724138 7200.70548765121 7769.12850000003 19189.1597239176 15818.93568 24546.4924324325 11159.1612962963 19076.3242285714 2296.31040000002 2778.97133333334 2170.56324817288 8221.45540364583 5810.53188514709 2811.52476190476 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M264T391_1 5.65468034685259 1.76175217200238e-06 0.00216450216450216 4.14258405724638e-05 0.00565386624040257 1 1 1 1.3716111544979 Sc:Vv 0.188085172161175 0.0376724828277776 up 4393 M264T391_1 263.987016310486 263.985371248969 263.990438207102 390.895 387.667 392.904 14 14 2439 1125.19627380371 1436.54271052434 1129.56075110802 1812.28587341309 1732.20662434896 2150.70723470052 2889.18333333332 3656.08799999997 4896.44485714286 4088.292 4588.11733333332 3985.58000000001 3175.13399999999 4427.08881818183 1345.26312510173 2749.41650390625 2264.56665039062 852.734347025553 1252.82336425781 1645.53662109375 9387.4275 11488.1806666666 4606.65999999998 11872.51425 8304.91722222224 9243.7085 [M+Na]+ 240.998 95 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fosthietan C18999
M264T418 0.173003819993448 2.57519319633178e-07 0.00216450216450216 1.14691026002372e-05 0.00565386624040257 1 1 1 1.41203571812007 Sc:Vv 0.0926251649449541 0.0764557253078866 down 4404 M264T418 264.107066734052 264.105504415405 264.108834861046 417.9155 409.839 420.457 16 16 9206 80721.7615384614 43193.0943060981 95834.4303046332 56201.7028571427 65381.57976 70827.0539855957 37152.5 45066.1924137931 45161.6426109031 45292.4710714285 39932.6393076923 40392.8748148149 38407.0820922852 35365.7909472656 23775.2984137931 11667.2184615385 25223.9909904234 39749.2518181818 23833.0755 29524.664074074 9354.54333333329 14760.3555642833 14122.3548227946 14632.2357142857 16330.7498575846 15806.8982142857 [M+Na]+ 241.117 14 9 111 TRUE TRUE 1 score{0.8049}adduct{(M+CH3CN+H)+}name{L-Cystathionine}labid{L0187} 0 1 1 L-Cystathionine HMDB00099 Organic acids and derivatives C02291 56-88-2 439258 1 L-erythro-5,6,7,8-tetrahydrobiopterin CPD-14053 2 Tetrahydrobiopterin;L-threo-Tetrahydrobiopterin C00272;C20264
M265T278 0.0190589109917193 4.55710333890155e-05 0.00216450216450216 0.000344552179777913 0.00565386624040257 1 1 1 2.15727672236772 Sc:Vv 0.896143789870617 1.95230697192602e-07 down 4424 M265T278 264.986547487837 264.98570637683 264.988003725257 277.834 276.104 279.254 16 16 18796 90728.4233809527 14128.666 21262.0916000001 17434.4564666667 62884.2793333332 42392.6476363638 30918.5186842106 6897.25124999996 4774.7555202908 6667.98126220703 4516.49422645569 5474.99512499998 10525.2583333333 6622.79459635417 18353.1946666666 9464.80458333338 3300.58800000001 30515.6160000001 17833.2607619048 25956.8855714286 6276.44548416138 3641.39306979709 362.176391601562 4139.96439080489 540.369294819079 2761.92833754596 [M+K]+ 226.022 45 6 1024 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M265T324_2 0.0328893329827438 1.94378941467834e-07 0.00216450216450216 9.9361444123362e-06 0.00565386624040257 1 1 1 1.9660525648414 Sc:Vv 0.0667203515988224 0.0465363419487266 down 4425 M265T324_2 264.997907083413 264.989037809276 265.002251108503 323.98 306.953 328.606 31 26 41900 94427.5781250002 59380.0290769228 57503.047642857 123384.392388889 152792.378666666 116682.6146875 64394.7719411762 56205.145625 54781.122647059 55641.0557142856 51689.2909090911 53765.7559999996 49313.5454545455 52402.909090909 37585.3363999999 33888.7821052632 68518.762857143 28772.3318181819 24256.2216666666 36379.7763333333 8122.26352941174 5686.22931034482 2578.20507692307 2246.45849999999 2170.8675 4985.33359999999 [M+H]+ 263.985 93 8 44 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M265T333 8.14891448490617 0.00943888855684303 0.00432900432900433 0.0198236893109688 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.43776516951396 Sc:Vv 0.254720904639825 0.235564897277199 up 4446 M265T333 265.142695507297 265.141589694412 265.143330608555 333.062 328.236 350.726 17 17 11256 963.980314254761 2716.66433333332 4133.23166666667 58.9989013671875 383.263684082031 1314.41473388672 3563.7075 3279.98799999999 3698.25660000001 2086.20444444446 3534.65427272727 5084.89411764706 2918.70666666666 4191.90399999999 1077.30475667318 367.719417317708 4558.28947368421 3158.21611111111 1320.74731445312 1351.15295410156 8166.58242857144 24893.1901874999 4890.53686319987 55004.6648888887 11489.84 15931.5364117647 78 0 0 FALSE FALSE 0 0 1 0 - - - - - - 8 2-trans-abscisate;2-cis-abscisate;4-prenylphlorisobutyrophenone;epoxypseudoisoeugenol-2-methylbutanoate;(+)-heliannuol F;3β-hydroxyparthenolide;heliespirone C;pentalenolactone D CPD-7731;CPD-693;4-PRENYLPHLORISOBUTYROPHENONE;CPD-9948;CPD-9886;CPD-16767;CPD-9885;CPD-13621 27 Abscisate;Amaralin;Artemisiifolin;Baileyin;Chamissonin;Coronopilin;Florilenalin;Geigerin;Granilin;Hymenolin;Ludovicin;Michelenolide;Pleniradin;Plenolin;Ridentin;Salonitenolide;Vermeerin;Vulgarin;Hirsutic;Illudin;Phomenone;Ascosalitoxin;(-)-Abscisic;Pentalenolactone;Neopentalenolactone;Semustine;Yellow C06082;C09291;C09304;C09349;C09355;C09381;C09453;C09456;C09470;C09481;C09498;C09506;C09530;C09531;C09540;C09542;C09574;C09600;C09683;C09688;C09708;C10766;C11060;C20399;C20402;C07640;C19552
M265T349 0.106661978351563 2.2390353527852e-05 0.00216450216450216 0.000209089266423316 0.00565386624040257 1 1 1 1.54833518663802 Sc:Vv 0.116314400684509 0.0522181192135931 down 4439 M265T349 265.110916095856 265.108555419103 265.112514201343 349.3985 346.092 370.407 30 26 25973 82123.1600857142 133522.205395833 96050.2474193548 122557.127391305 160875.2896875 195437.609756098 95440.8908571431 82779.83 86642.3247894736 83843.7942857145 71219.8421052632 96580.2278518517 85913.6071428569 65752.804764706 95802.823255814 60677.3460000001 101078.244913044 117979.341107143 180765.094 93674.1024 14879.5010526316 10407.7466666666 31804.9875 6917.76611111109 20444.5022222222 14762.529375 [344][M]+ 72 19 49 TRUE FALSE 1 score{0.9996}adduct{(M+H)+}name{Thiamine}labid{S0085} 1 score{0.9983}adduct{(M+H)+}name{Thiamine}labid{S0085} 1 1 Thiamine HMDB00235 Organoheterocyclic compounds C00378 59-43-8 1130 2 2-(6'-methylthio)hexylmalate;3-(6'-methylthio)hexylmalate CPDQT-34;CPDQT-39 4 2-(6'-Methylthio)hexylmalic;3-(6'-Methylthio)hexylmalic;6-Methylergoline;4,4'-Methylene C17226;C17227;C07540;C19260
M265T356 0.114517531644033 0.000644633736297279 0.00216450216450216 0.00236748831291544 0.00565386624040257 1 1 1 1.59975204939886 Sc:Vv 0.246240192289645 0.0648207670294372 down 4431 M265T356 265.034367056564 265.032634145288 265.035785125878 356.2725 352.851 362.954 26 26 73464 111467.1674375 86100.9078947368 119246.687368421 196176.197222223 207562.9075 104359.087777778 69679.9999999998 88391.1132 75032.7078260868 71195.4833333333 76376.9975294118 84666.7800000003 66299.6738461539 30327.2379999999 77643.2212499998 60553.5233333333 27120.2870588235 24066.947368421 121090.851764706 50722.938529412 18480 3572.35733333334 3649.75377777779 35811.2166666665 5156.75492307692 5930.88999999996 [343][M]+ [M+K]+ 226.073 134 11 65 TRUE FALSE 0 0 1 0 - - - - - - 3 1,3,7-trimethyl-5-hydroxyisourate;4-amino-4-deoxychorismate;3-chlorodiaminopimelate CPD-16697;4-AMINO-4-DEOXYCHORISMATE;CPD0-1502 3 5-Acetylamino-6-formylamino-3-methyluracil;1,3,7-Trimethyl-5-hydroxyisourate;N-Phosphotaurocyamine C16365;C21144;C03149
M265T441 0.172804768811818 0.000334047727262658 0.00216450216450216 0.00143283441423826 0.00565386624040257 1 1 1 1.29473833107562 Sc:Vv 0.128737393275266 0.127978393020029 down 4441 M265T441 265.117080717365 265.110905776359 265.118549943992 440.848 438.289 460.69 29 22 31930 35086.3133333333 58678.7698124999 69364.4764999999 50210.6283529412 68917.9 27972.1777777777 47387.2560000001 33217.3803750001 45487.4901250001 44860.4799999998 36668.104 39693.25188 35117.6736842105 42068.1232631578 92977.7333333334 100199.851034483 70937.5549999998 39164.9479999999 36144.3532380953 101484.689705882 5931.60487878787 6180.9726155599 11909.0347747803 6493.52013142904 29806.9908823529 6874.87640380859 [M+H]+ 264.109 96 5 81 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Bluensidine;Phenylacetylglutamine;Formyl-N-acetyl-5-methoxykynurenamine C17967;C04148;C05642
M265T519 0.0491662619162149 3.59340399735082e-09 0.00216450216450216 1.17354585546815e-06 0.00565386624040257 1 1 1 1.71666191780078 Sc:Vv 0.116595204365664 0.0358610824105131 down 4443 M265T519 265.129042904929 265.128117383017 265.135798374834 519.104 502.17 521.526 21 21 14695 44885.0686666666 29553.2799130435 52800.2665384617 32588.1656202532 42528.7026956521 31381.4275789473 25045.2642105264 26983.9166896551 32441.2275172415 31914.6902666666 29788.5680857143 30165.896 31425.7138461538 34067.583257143 58406.996 35641.6171428571 33122.6070800001 104903.663565217 42401.5452631578 61078.606923077 4492.63193147079 2300.47526749321 1861.48869565218 2171.36864402077 2481.18123046875 3156.98974609375 91 9 610 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Selagine;1,8-Diazacyclotetradecane-2,9-dione;Cyclo(L-leucyl-L-leucyl) C09897;C04277;C20514
M266T253 4.75663020418333 0.000409947829653783 0.00216450216450216 0.00166658251495143 0.00565386624040257 1 1 1 1.29383385731685 Sc:Vv 0.109921081523761 0.0524602326176572 up 4471 M266T253 266.07416688203 266.073444175132 266.074755819009 253.0775 241.215 254.582 30 26 204983 35916.9983333333 98021.2795238097 101888.647642857 161123.704285714 157316.456428571 107062.285714286 347648.1999 377033.369700001 363128.960380953 345650.069000001 417732.962 440547.591999999 422664.408095239 423708.632666666 189458.792714285 183378.445714285 356419.142857144 164994.05 157982.90145 137389.382608696 692815.914285714 964814.635714286 442854.29375 996036.661190475 632844.834799999 722848.837857142 [345][M]+ [M+Na]+ 243.089 52 22 132 TRUE FALSE 0 0 1 0 - - - - - - 1 cytidine CYTIDINE 5 Cytidine;Cytosine;gamma-Glutamyl-beta-cyanoalanine;Thionazin;Fludioxonil C00475;C02961;C05711;C19036;C18462
M266T27 0.0943174542402155 3.48168252012888e-05 0.00216450216450216 0.000288268601332079 0.00565386624040257 1 1 1 1.53044562733763 Sc:Vv 0.220870839120863 0.197947313096482 down 4460 M266T27 265.978507803805 265.977653228318 265.980196789026 26.8915 25.704 30.08 18 18 1793 5212.70230769231 1761.17588888889 2441.49 1921.057875 2928.94714285714 771.715 2111.89371428571 1740.5388 2675.808 1761.85625 1273.04571428571 1646.02285714286 1803.75618181818 2076.88125 2424.24 1035.9454832077 539.923326873779 945.5775 2174.9642 1754.66011764706 267.683085759481 224.714907646179 538.820684432983 162.492262704032 387.800421396891 592.820698738098 [337][M+4]+ 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M266T278 0.0871128410471299 2.07529133933788e-05 0.00216450216450216 0.000199834806351628 0.00565386624040257 1 1 1 1.71870180303906 Sc:Vv 0.537046031931563 0.151599364061447 down 4466 M266T278 266.035629855873 266.034935422888 266.039428509005 277.8085 273.86 280.395 14 14 4101 34238.9169230769 13174.4919141134 12275.4491176471 18942.5275348166 22115.0653846154 14072.9106206896 14370.6286153847 6041.09886169434 6122.94054236779 6223.10280029297 4146.86266666666 9907.36733333333 18092.048625 16390.497833252 20007.199 10294.3361904762 8057.58352631578 18388.8548484849 14564.132 18219.8666363637 5508.63874562581 3422.80566875751 3449.314251491 10932.8486155192 4207.36523776584 12022.6019047619 [M+Na]+ 243.048 45 3 110 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M266T306 0.30392080926889 0.00903542060864827 0.00865800865800866 0.0191163289717253 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.09254891715375 Sc:Vv 0.506391981592327 0.137936536509077 down 4463 M266T306 266.034828345524 266.03293408526 266.037006808329 305.963 292.011 317.945 31 26 7691 25141.772 25682.306 14515.0782631579 27074.4753888889 43246.2021346154 43716.5313684211 26435.6370731707 23813.8187450981 15529.839 16606.132125 8897.49574999999 38454.3267096774 49102.2360666667 27792.5380526315 26671.7281153846 15182.0475 21530.0273584905 26796.688 57491.7071186441 23374.9567894737 31410.4515999999 8962.19999999996 6756.00000000003 53477.9585454545 18764.6257241379 37464.5668095238 50 2 22 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 2,4-DB C14404
M266T324 0.173735443749838 0.00600303789533589 0.00216450216450216 0.0136513958482522 0.00565386624040257 1 1 1 1.45729295611796 Sc:Vv 0.156842669183721 0.15119561048741 down 4462 M266T324 266.001623192208 266.000488407742 266.010456253684 324.414 315.996 328.606 19 19 4742 11659.609 6858.39942857143 9791.77733333336 11927.0108571428 13179.14 16018.5549333333 7251.69290000001 7407.50885714286 9029.51568749998 5990.39999999997 5818.46212499997 6545.89199999997 7658.0466666667 5792.91936363636 4112.80000000002 5031.97357142858 6417.88857142863 6223.14866666667 7513.81925455729 6599.04463636364 4690.61030748155 5183.39103190104 300.012976074219 3876.63144938151 406.223580932617 1018.60322154652 [M+K]+ 227.036 149 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M266T349 0.306185493562016 0.0120969024420986 0.00865800865800866 0.0243366327877743 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.13849756120379 Sc:Vv 0.284242123100932 0.127348548564853 down 4478 M266T349 266.114069139676 266.112553109819 266.123196848757 349.02 347.012 353.194 21 21 12572 11328.6416578947 24723.2704 17244.5953333333 20703.0357692308 25041.0116129033 31063.0068965517 15078.3206666667 16102.0267826087 15145.569 17209.5466666667 10598.9788235294 13929.4852941176 14907.8125 25542.3830769231 19204.4141176471 46544.0085058594 18943.2463928571 24663.3014705882 25453.6445833333 15207.4869756097 2383.64571428571 5800.21560668945 35539.4314809946 3206.98964436849 6235.82999999999 24262.1478764461 [344][M+1]+ 72 18 280 TRUE TRUE 3 score{0.9261}adduct{(M+CH3CN+Na)+}name{Pro-Ser}labid{n00787};score{0.8999}adduct{(M+CH3CN+Na)+}name{Ser-Pro}labid{n00788};score{0.843}adduct{(M+Na)+}name{Pro-Gln}labid{n01028} 0 1 3 Pro-Ser;Ser-Pro;Pro-Gln -;-;- Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives -;-;- -;-;- -;-;- 0 - - 4 Ipazine;Lemobiline;N-Octanoyl-L-homoserine;5-Hydroxyindoleacetylglycine C19103;C10705;C21199;C05832
M266T398 0.177106580633742 0.0205978713842959 0.00216450216450216 0.038191006760001 0.00565386624040257 1 1 1 1.42062490936654 Sc:Vv 0.0644657255713818 0.0415242714255116 down 4477 M266T398 266.122788991047 266.122454757561 266.124024819378 397.949 382.187 400.318 26 26 112444 416357.833210526 211132.545157894 341190.401052631 182982.774135135 305659.076631578 298559.162684211 206403.042631579 184118.324210527 200271.047052632 174723.148578947 178188.983999999 169577.768421052 182169.277555555 190555.7472 186908.226 127104.524210526 234226.2338 338690.515473684 205980.192631579 377161.47568421 167580.682105263 132899.071421052 1187.956 89080.5151764707 16432.2285714286 45502.9444444444 [347][M]+ [M+H]+ 265.116 18 8 276 FALSE FALSE 2 score{0.9935}adduct{(M+H-2H2O)+}name{Pro-Trp}labid{n01386};score{0.8858}adduct{(M-2H+3Na)+}name{1-Piperazinecarboxamide, N,N-diethyl-4-methyl-}labid{n00774} 0 1 2 Pro-Trp;1-Piperazinecarboxamide, N,N-diethyl-4-methyl- -;- Organic acids and derivatives;- -;C07968 -;- -;- 0 - - 1 N6-Methyl-2'-deoxyadenosine C03795
M266T408 16.1534014511422 7.59489190971771e-06 0.00216450216450216 0.000104588052323162 0.00565386624040257 1 1 1 1.47865680371348 Sc:Vv 0.0717709369084386 0.0441260309321245 up 4482 M266T408 266.159456687763 266.158855654146 266.159836574035 408.0625 406.654 411.158 26 26 1352991 214106.778260869 107611.7364 356500.48 596580.976190475 200542.192190476 434328.634238095 2482988.55372727 2637223.38818182 2692604.20857143 2751286.64904762 2679495.99238094 2760675.2 2702953.49866667 2985436.09304347 73390.7742857141 70132.2638260869 121074.338095238 72141.867 141703.1386 70002.9760000002 6617034.58590908 3964098.507 6987074.81956521 8161085.61083334 9853737.659625 7827298.34273915 [348][M]+ 16 22 655 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Esprocarb C14526
M266T419 0.0811663055436957 2.47571968876986e-07 0.00216450216450216 1.13256950898316e-05 0.00565386624040257 1 1 1 1.65712601656224 Sc:Vv 0.159612819089268 4.60046473579643e-09 down 4476 M266T419 266.122724795666 266.121880147751 266.125330346833 418.5915 416.004 419.805 26 26 108099 403118.900999999 173327.41545 181273.026 256482.534000001 292680.2565 371923.57965 235994.1154 182318.7765 174881.341333333 174401.745 161026.722 131550.970909091 163899.5551875 149726.43 118604.87855 141121.019 83191.4099999998 315485.717 206552.2957 195042.0516 51153.1786129032 39614.9103225807 18601.614025641 46887.4211351351 29852.16 30920.1539047619 [346][M]+ [M+Na]+ 243.135 14 14 287 TRUE FALSE 2 score{0.9935}adduct{(M+H-2H2O)+}name{Pro-Trp}labid{n01386};score{0.8989}adduct{(M-2H+3Na)+}name{1-Piperazinecarboxamide, N,N-diethyl-4-methyl-}labid{n00774} 0 1 2 Pro-Trp;1-Piperazinecarboxamide, N,N-diethyl-4-methyl- -;- Organic acids and derivatives;- -;C07968 -;- -;- 0 - - 1 N6-Methyl-2'-deoxyadenosine C03795
M266T445 4.85326583338982 0.00149962946935434 0.00432900432900433 0.00453126282991492 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.02864950416738 Sc:Vv 0.187747792018874 0.0454836231020069 up 4483 M266T445 266.159411624936 266.158385696682 266.159762903005 445.243 442.459 448.219 19 19 293025 78303.1581538461 121291.314545454 263640.636428571 507434.5162 122410.122727273 340282.559722222 788962.562500002 743897.517333984 784687.85198466 743963.77633667 670505.132263158 758010.288705577 798595.212434188 1124307.83355319 78365.585076923 56278.2857142857 127720.175409091 35043.5523809525 102679.1964 57742.2759375 1317182.52214286 1188266.62862069 3091116.10714286 895572.739395142 3330183.52848648 2217555.04496428 [M+K]+ 227.193 28 17 461 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M266T459 0.216448111561787 0.000787727421079817 0.00216450216450216 0.00276262037841066 0.00565386624040257 1 1 1 1.27884904209556 Sc:Vv 0.145463040457549 0.0435876578177229 down 4467 M266T459 266.042137014537 266.040664170414 266.045358491728 459.34 454.482 465.509 20 20 3105 11569.12968 11999.9657142857 11733.8025 9269.67518749999 10075.6246153846 12342.7784423828 8400.29735294118 8437.14565217391 7661.66625000002 7147.77965625001 5887.27750000002 8650.17000000002 8460.43058823531 5709.8825142857 10819.3142857143 10345.3422857143 18429.4583333333 10767.4477777778 7207.4931818182 14348.4432 4735.78665000514 1029.04615384616 2393.29023983604 3556.27399291992 3762.56495425576 3937.3095703125 80 2 43 TRUE TRUE 0 0 1 0 - - - - - - 1 2-amino-4-[(phosphonomethyl)hydroxy-phosphinyl]butanoate CPD0-1650 3 2-Amino-1,5-anhydro-2-deoxyglucitol;Maculine;L-Arogenate C21416;C10714;C00826
M266T519 0.19198284100337 4.18320478098528e-05 0.00216450216450216 0.00032722514045272 0.00565386624040257 1 1 1 1.18665869310554 Sc:Vv 0.131838920299865 0.103031145563488 down 4479 M266T519 266.132113160822 266.129535554496 266.134075381469 519.104 516.912 520.961 15 15 4443 7059.40080000002 3261.6288888889 11155.9704375 5539.72452799479 7505.50762500004 6138.34736842103 4570.50499999999 5205.27768179087 3670.93580000001 4150.34470588236 4842.33777142857 5101.70454545457 4749.44763636362 5492.94786725725 9100.78000000004 3996.53833333331 5924.51067005504 21264.0685714285 8283.84571075439 11013.4948 2035.49460963199 2175.33521150288 2027.48877563477 1712.84500925164 1747.625 1763.15515136719 91 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pronetalol C19513
M267T171 72.6716624080759 5.91966090734399e-08 0.00216450216450216 5.04329371649589e-06 0.00565386624040257 1 1 1 1.86196256828309 Sc:Vv 0.369195445886825 0.123324149588882 up 4530 M267T171 267.258312583257 267.256361017229 267.263535503547 171.008 166.221 176.519 15 14 5468 324.713682432432 214.983884811401 398.695566030649 386.195305319393 551.853295644124 339.556409681166 13520.56465 14352.755175 10014.7153846154 15079.701 26615.3333076923 29608.5380952381 20716.124025 20369.3697058824 154.421142578125 407.318743475552 418.345305344154 576.631519990809 59.7842092514038 210.006458677095 34816.9362727273 21081.1356 10150.8678571428 19101.6944516129 12760.4742 30189.06 [M+NH4]+ 249.226 9 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M267T253 3.49671030609767 1.15266883730272e-05 0.00216450216450216 0.000136663722409748 0.00565386624040257 1 1 1 1.15207447267454 Sc:Vv 0.120171470143527 0.0223478621823799 up 4506 M267T253 267.077420320706 267.073653496263 267.078335383951 253.056 242.292 254.582 27 25 20846 21250.2023182745 14363.0898529412 10637.08 20497.1236363636 18540.7261 11876.5780588236 38066.0182727273 41023.3803000001 43008.9075 40032.9108148148 42325.9561904762 47963.2631578946 51280.570909091 48617.1168421052 26241.021 20743.6095238096 43330.2494000001 26233.80055 20086.1181818181 19380.3060869565 79701.9522727273 103918.131428571 49519.2276000001 109611.138809524 78866.0006129032 81594.1578571428 [345][M+1]+ 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 biotin BIOTIN 9 6-Acetophenazine-1-carboxylic;Carbamazepine-o-quinone;Nigakinone;Biotin;C20818;Mansonone;Bisphenol;1,1-Bis(4-hydroxyphenyl)propane;Lindenenone C12120;C16606;C17879;C00120;C20818;C10371;C13624;C15210;C17424
M267T301 0.292144858396106 0.00728039485481796 0.00216450216450216 0.0160291390090065 0.00565386624040257 1 1 1 1.08108349148503 Sc:Vv 0.42947044916656 0.141894475769652 down 4520 M267T301 267.144309831394 267.143289287661 267.154266274428 301.3825 299.872 312.565 22 22 12986 34599.4304761905 31062.0556521739 34258.7372631579 55182.4303333335 25948.104 32936.4310000001 9603.06823529411 10171.92725 26128.3607142857 33150.222 29227.2654545454 17551.182 19796.3735 31320.3525 23532.2625 16957.6411764706 62252.2231578947 21811.2493333333 13608.50975 41194.5964705882 28087.8654881528 12995.8136528863 2858.10416666665 16218.9788869222 4186.11933333333 15122.9171030145 17 5 29 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M267T302 0.021321228931371 1.83117855701084e-05 0.00216450216450216 0.000183695958146556 0.00565386624040257 1 1 1 2.02556390803871 Sc:Vv 0.586999359429773 0.0233974038119328 down 4492 M267T302 266.54741825957 266.540523331965 266.550665236679 302.232 298.565 318.886 21 19 9227 15632.4656842105 26910.2043076924 3479.78833333332 31546.0052631579 33518.52 36815.9559444445 15351.4636363636 10210.45 7284.56399999997 5188.16363636361 5090.33249999998 16220.5773333334 17548.4183333334 2232.58983905499 12412.64025 14020.8425454545 8821.43749999999 17996.7876923077 26905.095 5969.22200000002 2008.13186410757 308.477556864421 339.147747333233 896.782282511393 437.497051532452 345.047774094802 [M+H]+ 265.547 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M267T313 0.0807162950687906 0.0007217335913044 0.00216450216450216 0.00258229514089039 0.00565386624040257 1 1 1 1.75692102329619 Sc:Vv 0.490151270076102 1.02331983162932e-08 down 4500 M267T313 267.043648478079 267.037280030997 267.049490138159 312.563 301.87 315.235 27 22 51956 202122.422666667 123071.743 111915.160526316 105726.808888889 186532.623529412 132367.882499999 179204.942055556 158061.828125 111755.988352941 87411.3466666668 64089.1842777779 101528.188888889 107657.193368421 12645.435 101673.5140625 76672.5805263161 88001.6689411768 65103.7605263158 220997.001789474 141739.513894737 4084.01237499996 6642.19055175781 5597.13407628676 10927.982749939 10489.5703555836 10071.9533333333 [M+K]+ 228.076 38 6 180 TRUE FALSE 0 0 1 0 - - - - - - 2 pyrimidin-2-one-ribonucleoside;2'-deoxyuridine CPD0-1312;DEOXYURIDINE 1 Deoxyuridine C00526
M267T316 3.73575333637202 0.00120846388106895 0.00432900432900433 0.00383790109392969 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.06063152953614 Sc:Vv 0.3813299011203 0.153732288556106 up 4505 M267T316 267.06358082851 267.060821625551 267.071703094441 315.56 298.565 320.935 31 22 14658 5613.20999999999 8302.03818181819 9868.93950000002 7446.97942857144 26848.5136108398 6797.08482352943 13987.0313846154 17637.3234666667 13178.9228750001 9399.33090909091 15328.7828363636 14753.676 11126.2535 2318.04499999998 8945.1492 4116.19499999999 9334.42649999999 29364.3487701416 12460.536819458 7317.076 57368.8704137931 46641.9870096842 14518.02 12752.8106666666 16330.4366603774 5640.85433333332 36 1 25 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 9 Methoxybrassinin;Phenanthrene-4,5-dicarboxylate;Piceatannol;Wyerone;Eriobofuran;Fulvoplumierin;Oxyresveratrol;Methylstyrylpyron;2,2'-Dihydroxy-4-methoxybenzophenone C08506;C18252;C05901;C08466;C08743;C09778;C10273;C12090;C14283
M267T324_1 0.28322962003824 0.000117159563484709 0.00216450216450216 0.000661246686102518 0.00565386624040257 1 1 1 1.16685656074175 Sc:Vv 0.205405945874513 0.208148209914994 down 4497 M267T324_1 266.997451548163 266.996269258219 267.002263532435 324.207 308.203 328.606 19 18 7468 16655.3333333333 13553.073425293 11835.8781818182 20386.1466 25229.9266666666 20348.9599999999 12972.6927647059 6666.25999999998 12884.684625 10582.2272727272 8359.34142857143 11505.2715384615 10984.8985714285 11648.251125 8565.32116666669 5488.51080000002 9785.59566666668 6933.11999999999 8839.67475382487 7286.24699999999 10146.4453125 9072.48352559408 8708.76106770833 3648.3298034668 4639.04303213266 8554.81062316895 [M+Na]+ 244.012 93 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M267T398 0.331435312064423 0.0102757871488297 0.00216450216450216 0.0212660499047335 0.00565386624040257 1 1 1 1.02339032051736 Sc:Vv 0.0965982670873232 0.0763307025692571 down 4515 M267T398 267.126350839227 267.121234100755 267.127103534428 397.9705 395.549 407.354 24 24 13659 50895.273 27850.8055263157 46872.1157142856 22668.6417 35371.3966315788 35306.7364736842 30345.0016666667 24573.4048421053 24117.4610526317 25210.6853157895 23649.6976874999 23873.25 20722.0524827586 24518.11635 21425.1164117647 18469.1200000001 30290.3007407408 42939.9663333334 28008.7407333333 45642.881 24702.6666666667 19950.2803499999 11068.3077659607 15319.0514 17962.4364895291 2707.672 [347][M+1]+ 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 pyrimethamine CPD0-1583 3 Nevirapine;SB;Vasconine C07263;C11739;C12188
M267T408_2 15.5816970470784 2.11487728300617e-05 0.00216450216450216 0.00020203254603174 0.00565386624040257 1 1 1 1.52234001655079 Sc:Vv 0.062239197006006 0.00663465093686469 up 4523 M267T408_2 267.162441979585 267.155525576241 267.16376081751 408.175 406.654 417.598 27 26 160364 29786.8800000001 12497.9055882353 51250.5600000002 78043.0961538462 33310.3340869566 70486.207095238 326014.505454545 338236.446571429 358889.528952382 366864.163809524 368665.293333332 344739.2 349951.360000001 367090.372173912 15678.4980740741 9042.53538461537 24142.1117826087 9726.8078787879 22293.7045714286 20167.7345454546 879264.564090907 508761.012 879938.873913042 1086231.52166667 1240641.65625 991156.438086959 [348][M+1]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M267T419 0.138392207241495 6.80687458765517e-07 0.00216450216450216 2.14790390840873e-05 0.00565386624040257 1 1 1 1.47385126772002 Sc:Vv 0.150511175449133 0.0295534366470034 down 4519 M267T419 267.126435091572 267.125396367714 267.132808812561 418.8335 410.664 442.533 26 24 12184 49686.7229999999 21591.2370526315 27306.4 32548.2776666667 38947.5135 44249.83955 29684.3848 29060.395 24833.3113636363 21487.25 20821.6161904762 18626.4860869565 22439.67 24967.3182352941 20729.2222380953 17590.4 12385.5818181818 42602.1398125 24881.1219999999 24625.2929999999 10235.5462941177 8932.67042092716 5285.71472727274 9808.39084001021 10116.4142857142 5206.88181818184 [346][M+1]+ 14 1 29 TRUE TRUE 0 0 1 0 - - - - - - 1 pyrimethamine CPD0-1583 3 Nevirapine;SB;Vasconine C07263;C11739;C12188
M268T172 236.671496450881 1.5676509639191e-09 0.00216450216450216 7.08879707030647e-07 0.00565386624040257 1 1 1 1.99295115256372 Sc:Vv 0.102268478169698 0.101372304249589 up 4545 M268T172 268.103420195191 268.102534828542 268.104918050777 172.4425 165.121 177.437 28 26 1608785 79948.4684516128 56063.7754285715 41215.0204848485 38070.5203888889 38959.82665 21827.0160952381 8410815.09666667 8843931.4536279 8282524.69028947 9567218.9795 6628833.84347826 8245484.5 7634135.97219512 8405169.00681818 5885.37098039216 6443.98085 3705.97735 9364.59966666667 8402.95510714286 5847.0618095238 26993130.2724474 18704709.9544186 6887845.63764706 15120960.0814079 7342802.72822856 12805207.39542 [352][M]+ [M+H]+ 267.096 9 18 1068 TRUE FALSE 2 score{0.9949}adduct{(M+H)+}name{Adenosine}labid{L0016};score{0.9742}adduct{M+}name{Tyr-Ser}labid{n01186} 2 score{0.8332}adduct{(M+H)+}name{Adenosine}labid{L0016};score{0.8105}adduct{M+}name{Tyr-Ser}labid{n01186} 1 2 Adenosine;Tyr-Ser HMDB00050;- Nucleosides, nucleotides, and analogues;Organic acids and derivatives C00212;C19461 58-61-7;- 60961;- 3 2-oxo-2'-deoxyadenosine;2'-deoxyguanosine;adenosine CPD-16020;DEOXYGUANOSINE;ADENOSINE 5 Neuraminic;Miserotoxin;Adenosine;Deoxyguanosine;Zidovudine C06469;C08507;C00212;C00330;C07210
M268T278 0.0422147854760802 0.000162922029243622 0.00216450216450216 0.000844855751278243 0.00565386624040257 1 1 1 1.91814218705297 Sc:Vv 0.727524636445084 0.215870690055648 down 4534 M268T278 268.027044792869 268.024734145852 268.031022086197 278.346 274.734 292.115 15 15 9227 36043.2259090909 10156.1264999999 21428.5280000001 11101.7390055339 29679.3109090909 17479.94205 24422.5682083333 15907.4829473684 4028.64666666669 6616.17485136144 4086.42749214172 7168.64066738553 9020.71838461543 4861.76509363511 15210.1766363636 10976.61 13351.9173333333 7361.7139375 9161.26400756836 47400.8105 3243.23958206177 1071.13403320312 1027.25381818182 2691.03917541504 175.13879699707 2101.69549239309 [M+2Na-H]+ 223.058 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M268T313 0.232420006313659 0.00604464162236549 0.00216450216450216 0.0137274196550417 0.00565386624040257 1 1 1 1.21804517104286 Sc:Vv 0.332304455211308 5.65004245864351e-08 down 4538 M268T313 268.046835657486 268.04014212291 268.052257402945 313.167 297.591 321.59 26 20 14695 33042.2094736841 21499.4126666667 17094.0289090909 8708.73210000001 28764.6 23628.5218823529 26067.8816666667 26127.2877500001 21627.1558125 14623.4558571429 11186.9733333333 19379.9613913043 19098.9028571428 8917.48360188802 22612.1142857143 11935.9615384615 58711.7256250003 13147.2371428571 37688.5156153848 20487.647368421 16856.5760131836 5660.88061523438 4146.893359375 10575.289289202 8726.55750528971 759.882499999999 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M268T392 9.31030281314061 1.61661153243212e-07 0.00216450216450216 8.75875658378084e-06 0.00565386624040257 1 1 1 1.50046057511896 Sc:Vv 0.146693170825468 0.103884623536993 up 4537 M268T392 268.041897726671 268.040577576049 268.043784439545 391.5085 387.859 408.723 14 13 3341 907.371406555176 538.332411545974 527.131354698768 1028.20332453801 515.930366516113 903.023775540865 4365.43365517242 5173.84309090912 5834.04857142859 5171.24688888888 4269.0175 6110.03433333334 6236.61000000001 4942.85443878174 1779.34730529785 5142.30321502686 553.376617431641 1099.74653273362 1646.67260742188 1388.31608698918 8215.62352941177 9983.36000000001 9151.37125000002 8011.78028571432 7601.1142857143 11902.1975 [M+Na]+ 245.054 26 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M268T403 0.330993215090381 2.47059262823809e-05 0.00216450216450216 0.000223790130276831 0.00565386624040257 1 1 1 1.09503054553516 Sc:Vv 0.169551440774236 1.42123229910604e-08 down 4546 M268T403 268.101798280125 268.100726561893 268.103707578496 402.836 400.539 404.166 17 17 4010 16838.9707692308 13731.1427496047 15569.1933333333 20165.4642777778 16463.712 12430.8114285714 13505.00448 13623.07125 11983.4011818182 13533.0698695652 11416.2395454546 9162.47470588237 14261.0556544254 8497.14294117647 12078.0047433036 11642.530952381 11935.4321463449 15133.4050496419 7475.03030769227 8432.77933333336 11101.636 7479.74235294118 7878.37133789062 10658.8653753371 10084.5134534334 11243.1134418688 98 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 2-oxo-2'-deoxyadenosine;2'-deoxyguanosine;adenosine CPD-16020;DEOXYGUANOSINE;ADENOSINE 5 Neuraminic;Miserotoxin;Adenosine;Deoxyguanosine;Zidovudine C06469;C08507;C00212;C00330;C07210
M268T408 10.7245646749565 7.74962175395862e-08 0.00216450216450216 5.78778737440124e-06 0.00565386624040257 1 1 1 1.29964933621516 Sc:Vv 0.0461493214589737 0.027739667111272 up 4560 M268T408 268.164019971049 268.156704824102 268.165582574633 408.387 406.654 421.077 24 24 26656 9335.09283870968 6448.31961702128 9051.5947826087 15039.555 9541.37113953489 10604.9073684211 60398.4833636362 63177.9081818183 55557.5427272729 57917.0800000001 57552.6285714284 60023.8990909091 60907.2009000001 62532.0659090908 3364.8158791282 1094.10180000001 2657.37999999999 1720.2 5977.097 4844.634765625 144416.095652174 84371.8678260867 141217.719565217 163938.892916667 196389.321375 159579.463333334 [348][M+2]+ 16 3 75 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 N-Caffeoylputrescine;Heptabarbital C03002;C17725
M268T42 5.09704873816413 0.00277374978558863 0.0151515151515152 0.0073398551044712 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.15601617495098 Sc:Vv 0.861024383734593 0.275519477799843 up 4571 M268T42 268.29902765446 268.297331221751 268.300720238408 41.942 30.793 51.238 19 18 4409 5897.6775 1682.5468 4703.80877705624 2857.55292087131 2791.11532783508 1179 2495.388 11361.6505562632 8148.08386039734 17675.8102258046 18224.5776960585 2826.97090909091 1524.25285714286 2534.81952380952 4467.665 6806.48542857143 3108.19575 6281.04894736842 5242.39360869565 1618.47 2561.4337 2154.033625 9917.25 2255.22 5452.51304347826 10575.2336544991 [M+H-H20]+ 285.305 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M268T434 4.70974768761871 2.22177914633934e-07 0.00216450216450216 1.0590112301832e-05 0.00565386624040257 1 1 1 1.3115406747799 Sc:Vv 0.122108138875214 2.80232107323163e-09 up 4542 M268T434 268.081137338547 268.079741926528 268.082307783147 434.1305 428.756 436.168 22 22 12191 4775.46042857141 5301.06666666665 7266.87072222219 6570.84850000002 6172.31329411766 4144.12000000001 14810.9748571429 18184.6437142858 17924.3719999999 16803.1330434782 15626.7442105263 13812.1905263158 14857.7700000001 12353.4675 9887.02919921875 5223.2248 5887.71310344827 9157.48924102783 7620.85944475446 16726.896432977 36096.1635384616 38136.1233833334 29947.5593888889 24712.4168421053 44671.0927058823 34911.3509411765 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 N-(4-hydroxybenzoyl)-L-glutamate;(2Z,2E)-2-hydroxy-6-oxo-6-(2,3-dihydroxyphenyl)-hexa-2,4-dienoate CPD-11847;CPD-14165 2 Debromohymenialdisine;2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate C19897;C07734
M269T172 250.599208352285 3.77120974785202e-07 0.00216450216450216 1.43954912355507e-05 0.00565386624040257 1 1 1 2.20207992677532 Sc:Vv 0.116571113917878 0.11586206082673 up 4588 M269T172 269.1068480567 269.104824607533 269.11275954859 172.228 158.778 176.892 25 22 176463 4635.74155555554 931.384999999986 8077.54267857144 4107.55011764706 9665.01708333334 5474.24047058824 1072123.72277083 1130777.3270625 998942.265578947 802822.256428572 1187712.72782609 1004868.27123684 912744.85952381 1023798.29953488 9169.80887858073 879.624000000001 9816.18139139811 7346.39027127353 9268.06223707933 1231.17705882353 3087356.8279853 2296176.51364706 869938.242368422 1827131.20478261 940129.505205128 1658398.951 [352][M+1]+ 9 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 ellipticine;3,3'-di(indol-3-yl)methane CPD-17667;CPDQT-424 3 Ellipticine;Olivacine;Camoensine C09154;C09230;C10758
M269T275 0.218746314066655 0.00808526820402566 0.0151515151515152 0.0174582142886383 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.12499363996933 Sc:Vv 0.590780777484069 0.0213397560170504 down 4585 M269T275 269.094538784656 269.093141950378 269.096700615433 275.0675 273.373 276.826 20 20 10936 11088.6030769231 4195.13039999999 9419.16242628831 42195.2071428572 18062.4204 28057.4231578947 4353.895 3853.4875 4030.53323076924 7425.12195 8401.91782633463 7262.0665714286 8934.70692307694 17273.0362105263 16229.375 12417.7584126984 6968.57727272726 12513.3818333333 8837.38971428572 24429.496 1727.8026 6021.02961512974 5437.60857615751 25459.5764285714 3390.15663146973 7108.02841186523 15 1 317 TRUE TRUE 1 score{0.9996}adduct{(M+H)+}name{Inosine}labid{S0032} 0 1 1 Inosine HMDB00195 Nucleosides, nucleotides, and analogues C00294 58-63-9 6021 3 S-ribosyl-L-homocysteine;9-mercaptodethiobiotin;2,7-dihydroxycadalene CPD-564;CPD-5662;CPD-9752 26 Saphenic;2,3-Dihydroxycarbamazepine;2-Hydroxybenzo[a]pyrene;3-Hydroxybenzo[a]pyrene;9-Hydroxybenzo[a]pyrene;8-Hydroxybenzo[a]pyrene;7-Hydroxybenzo[a]pyrene;5-Hydroxybenzo[a]pyrene;4-Hydroxybenzo[a]pyrene;12-Hydroxybenzo[a]pyrene;11-Hydroxybenzo[a]pyrene;10-Hydroxybenzo[a]pyrene;6-Hydroxybenzo[a]pyrene;Benzo[a]pyrene-9,10-oxide;Benzo[a]pyrene-7,8-oxide;Benzo[a]pyrene-4,5-oxide;Benzo[a]pyrene-11,12-epoxide;Dehydrocostus;Eremanthin;Dehydromyodesmone;3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone;Curzerenone;Furanodienone;Linderenol;Atractylenolide;Isodehydrocostus C12117;C16603;C14459;C14461;C14556;C14557;C14558;C14559;C14560;C14563;C14564;C14565;C14576;C14849;C14850;C14851;C18286;C09387;C09406;C09658;C15134;C16943;C16960;C16988;C17885;C17913
M269T278 0.11380662242883 8.32180727214347e-05 0.00216450216450216 0.000517122030119402 0.00565386624040257 1 1 1 1.47558634583465 Sc:Vv 0.353416516309354 0.0810290258179091 down 4576 M269T278 269.016740677565 269.01250625342 269.020120358465 277.679 272.714 281.458 15 15 2734 12171.0444444445 3987.52554545453 4295.10167857143 7144.46352941176 11649.5485714286 14681.7908687592 3455.14399999998 3705.50399999998 4207.13117472331 4610.64012500001 3703.52592307692 5601.31697845459 7193.61631326114 7926.04348373413 8523.5216 16696.3101666666 6990.39200000001 7252.5894 10814.924 14160.2758369446 3671.53000775506 2171.5610824585 723.823285554585 1820.72460000001 726.158259582519 3361.95724995931 [M+CH3COO+2H]+ 207.989 [M+CH3COO+2H]+ 207.989 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M269T302 0.246565913035634 0.000712896325060524 0.00216450216450216 0.00256002507444612 0.00565386624040257 1 1 1 1.18789523677506 Sc:Vv 0.127544896623128 8.06098571944429e-09 down 4582 M269T302 269.068091962573 269.060662444423 269.06988055276 302.006 288.602 304.725 31 26 33675 108984.062263158 93641.9606250002 110056.909142857 155751.356444444 154303.5663 213765.993375 83059.6925769233 121374.164272727 114975.183476191 98652.5747777775 104505.774285714 113920.114736842 91596.4643333335 107277.776 85154.7846666667 87457.7133333331 88191.3560909091 127970.474210526 113434.493666667 70395.4346086956 43590.3693103448 11546.256 21759.3599999999 45396.3737999998 58712.8259999999 35615.8342105263 [355][M]+ [M+K]+ 230.102 17 9 248 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fenaminosulf C18937
M269T305 0.100333795369182 0.00121519232971891 0.00216450216450216 0.00385510421492317 0.00565386624040257 1 1 1 1.73875031611064 Sc:Vv 0.689790452680057 2.22753421156443e-08 down 4572 M269T305 268.567965196468 268.564261781111 268.569979436262 304.82 301.472 319.238 25 24 59985 264595.599304348 189016.6968 148594.670526316 160863.14516129 220327.78224 194629.7145 376600.0208 259663.7904 128397.378375 92817.3148750001 74513.4717500002 155934.829826087 159789.319166667 21669.557 150617.834142857 144805.771090909 125870.356181818 170249.389473684 190371.354545454 179718.98908 149824.445684211 20339.7495238095 4367.1015181108 17200.0080909091 2352.85923076922 5295.9216627038 [353][M]+ 50 5 515 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M269T307 0.260269810034409 0.0041912639690527 0.00216450216450216 0.0102403762435895 0.00565386624040257 1 1 1 1.08814524064654 Sc:Vv 0.373689620384289 0.0547243218704176 down 4577 M269T307 269.027054869596 269.022798431257 269.03372879679 307.3775 303.621 319.536 16 15 5468 12201.8792724609 5981.9746153846 4406.3276875 11915.88 8733.74883333331 8500.64266666668 16802.9305714286 10513.3039285714 9451.7370300293 6887.138671875 6539.64258956909 6045.63555555557 8726.53770000001 13620.5883544922 11614.1211875 32292.6544166666 13286.4036539714 4721.27500000002 7099.52485714281 3529.90671428571 8697.24479166667 3943.50640055339 933.487999999992 7422.11327035086 5389.30548095703 8673.63918253581 [M+K]+ 230.065 35 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 4,5-seco-dopa CPD-253 1 Thiaburimamide C11800
M269T315_2 0.255364287384335 0.00660041826425012 0.025974025974026 0.0147699119780717 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.03606540502869 Sc:Vv 0.563078625318334 2.10770708696633e-08 down 4583 M269T315_2 269.07609585141 269.074979632302 269.081320764909 315.235 311.816 326.103 19 18 11478 30635.2073846153 16273.01975 16662.6108 21836.6505489349 29712.9985714287 25565.1410827637 8141.4011538462 9212.95649999999 11456.43 19516.9882352942 23690.7095146179 6659.87833333334 20483.0884094238 31888.98 18459.7308461538 43505.39725 13878.2745 9647.40700000003 17634.2495999999 21914.1569213867 19681.1987467448 8754.74316666669 5831.97299999998 41386.3262241908 7592.004 35926.7158355713 [M+CH3CN+Na]+ 205.066 36 4 248 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M269T315_3 3.39821270582815 0.00457302349290183 0.00432900432900433 0.0109501094106002 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.02902290092707 Sc:Vv 0.52835142234371 0.121726790757816 up 4594 M269T315_3 269.16035915606 269.157867493149 269.162654324499 314.9715 310.154 322.164 24 20 11278 2720.61000000003 13633.9455789474 16710.675 16177.3144615384 10527.82375 7403.36187500001 3483.94861538461 9208.32817247179 19204.0714285714 34387.6714285714 24331.7258823529 18866.5158260869 14515.9253692627 25984.976 15114.8621739131 9316.69297521255 19035.5233333333 4951.59705128389 4755.26349235983 14957.3333129883 13276.6592222222 38404.86125 45828.7457727273 19308.826 61368.9652173913 36580.3665 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Histidylleucine;Mepivacaine;5,6-Dehydrolupanine;Multiflorine C05010;C07528;C10764;C10775
M269T345 90.033702966348 4.65511468409817e-05 0.00216450216450216 0.000348156382575968 0.00565386624040257 1 1 1 2.12199382594457 Sc:Vv 0.0918134632665152 0.0137009270407886 up 4573 M269T345 268.982013689716 268.981189530977 268.982893185876 345.102 323.93 350.234 39 26 3932730 41546.8166666666 33232.785 55307.4731578947 800270.768000002 107988.6471 246234.729499999 6240269.13303447 7124968.92000001 7504810.35150001 6600099.22399999 7399113.06249998 7656626.75999999 6433353.05090908 7507304.29604349 41191.0816 53456.195 127204.351967213 182410.972809523 36068.2280000001 69428.7157894734 16878036.6733333 25376698.2717333 9623038.63999999 38259178.1083871 15269428.6642857 17749760.7554167 [354][M]+ [M+H]+ 267.975 4 17 490 TRUE FALSE 0 0 1 0 - - - - - - 11 D-arabinofuranose 5-phosphate;β-L-arabinose 1-phosphate;aldehydo-D-ribose 5-phosphate;D-xylulose 5-phosphate;D-ribulose 1-phosphate;aldehydo-D-arabinose 5-phosphate;β-D-ribose 5-phosphate;α-D-ribose-1-phosphate;D-ribulose 5-phosphate;α-D-xylose 1-phosphate;α-D-ribose 5-phosphate CPD-18118;CPD-1825;CPD-15895;XYLULOSE-5-PHOSPHATE;D-RIBULOSE-1-P;ARABINOSE-5P;CPD-16551;RIBOSE-1P;RIBULOSE-5P;CPD-490;CPD-15318 16 Endothal-disodium;D-Ribose;D-Ribulose;D-Xylulose;alpha-D-Ribose;L-Ribulose;D-Arabinose;L-Xylulose;alpha-D-Ribose;alpha-D-Xylose;beta-L-Arabinose;L-Arabinose;alpha-L-Arabinose;L-Xylulose;D-Xylose-5-phosphate;Demeton-S-methyl C18724;C00117;C00199;C00231;C00620;C01101;C01112;C03291;C03736;C03737;C03906;C06238;C06239;C06441;C06814;C18655
M269T408 4.0444689729306 0.000120453192290333 0.00216450216450216 0.000675975265755344 0.00565386624040257 1 1 1 1.10494335715837 Sc:Vv 0.251990158847347 0.251532490631797 up 4595 M269T408 269.166137999584 269.161359134472 269.16891226576 408.419 394.301 410.041 15 15 3759 1733.2686 1548.33761901855 2798.10321960449 3836.46035766602 3608.73168640137 3806.75609588623 8147.86845454543 4686.87333333336 4351.46550000002 8152.31359999998 8365.06944 7755.87872222223 5651.90299999999 8104.71333333336 2443.57527008057 1963.82089554636 2382.21051897321 2095.60964508057 2098.31901041667 1977.2371665553 15691.2795454546 7970.79670588234 16345.4476190476 20601.6136363636 23865.4554545455 16581.296875 [348][M+3]+ 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Daimuron;Methyldymron;4,4'-Bis(dimethylamino)benzophenone;Prosulfocarb C18427;C18792;C19266;C18760
M269T516 0.100401230260292 0.000100248624389612 0.00216450216450216 0.000592272902989282 0.00565386624040257 1 1 1 1.61891178828427 Sc:Vv 0.432011826996349 0.160827680086039 down 4597 M269T516 269.171024032346 269.170199422307 269.176226491281 515.82 508.646 518.41 18 18 2392 15917.0126470588 9496.62499999998 10040.9060526316 18679.7601290323 9737.688 13841.9166666667 5445.02416666667 6415.77230769228 6389.60882352938 3431.19369230772 5765.625 8868.70623779297 9432.62703703699 1693.774 9392.82459459463 12511.0142857143 15724.9045454545 13330.1458740234 13761.213948718 15388.07725 1263.15236118862 577.652073451451 1048.28211466471 967.239990234375 749.763017134233 1527.22922515869 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 N-caffeoylputrescine CPD-411 0 - -
M270T172 20.1914730626438 4.93395879052942e-05 0.00216450216450216 0.000363007218399589 0.00565386624040257 1 1 1 1.61630729346828 Sc:Vv 0.0895786152677657 0.00126121063754442 up 4621 M270T172 270.108055448577 270.098100609452 270.108813611972 172.0535 166.613 176.63 16 14 25289 10249.6030376141 7769.95614624023 8344.34153430867 1175.47781818182 8932.46889728049 8275.58083359076 136819.02 145439.406 140026.601111111 161223.023255814 165358.769967742 137010.825 134087.273579407 132267.193644444 7717.93201531304 8376.22570495606 12501.9128770095 6541.50334294637 8065.47656391942 8929.51156029334 391318.597802817 107597.358647059 111341.563846154 222046.283 47493.7851333332 199152.388956522 [352][M+2]+ 9 12 189 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Fagaramide;O-Butanoylcarnitine;N(alpha)-t-Butoxycarbonyl-L-leucine;5-Hydroxy-N-formylkynurenine C10455;C02862;C04301;C05648
M270T315 0.0196170222642936 6.01864922470982e-07 0.00216450216450216 2.01026303792367e-05 0.00565386624040257 1 1 1 2.10499649495934 Sc:Vv 0.402148135641932 0.265843951606841 down 4613 M270T315 270.045199472777 270.044232029294 270.052995149143 315.3005 303.238 322.787 22 19 29203 58088.9580909094 117213.728076923 87662.9711883545 213826.576842105 72038.4750000002 81431.829974359 20346.2032941176 15561.455 32025.2301081081 14173.3410000001 22125.1777288264 30776.2666875 34823.6764210526 43658.4012916202 50779.6408333333 34953.5085714286 38878.3000000001 78081.1112195122 60008.5442857143 57473.5654241388 4886.882 3254.96414285714 2904.0804734003 8738.5340637207 1323.5554 7022.24356079102 [M+K]+ 231.088 36 6 210 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M270T346 69.9899454538165 2.89396293027931e-05 0.00216450216450216 0.000253723506124488 0.00565386624040257 1 1 1 2.00993801406916 Sc:Vv 0.115816974174129 0.114376702820133 up 4610 M270T346 269.985547159753 269.983968726594 269.986109880373 345.719 335.337 350.094 26 25 304495 9701.63502720424 3598.08 4253.08736842106 62888.2622500001 8410.99570000002 22280.387368421 517359.709857143 605054.04696 703788.64375 515597.018181817 599939.724999999 640660.26 561469.800952382 617088.080000001 4055.13166666667 5026.8505263158 6797.60447826088 17798.530060606 3588.35270588236 11785.3994285714 1442418.08 2218840.83529412 819112.799999998 3321520.04258064 1359296.47965517 1607989.9066 [354][M+1]+ 4 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-benzyl-thiohydroximate-O-sulfate CPD-13006 0 - -
M270T509 5.90280171222932 7.0616355321965e-06 0.00216450216450216 9.96682460408574e-05 0.00565386624040257 1 1 1 1.1355395997644 Sc:Vv 0.33098750801971 2.18411904018818e-09 up 4611 M270T509 269.985590160816 269.984720600389 269.987301789835 509.124 499.674 513.735 22 21 6151 1452.7724 3235.78749999997 1862.76766304348 2528.97866666666 1702.75831985474 2389.01428571428 24910.664888889 25932.9034545455 24433.042368421 21747.5183333334 20228.8933333333 24440.9669999999 29623.0479999999 5094.74133333332 2794.66322980608 2552.46153846154 5637.53249999997 3196.48408508301 957.530445772059 2978.90624999999 33064.3142307692 25001.9013103448 8674.49846153846 8063.81937499995 6209.63086666667 6899.29799999999 [M+3Na-2H]+ 203.034 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M271T240 3.69114740569554 0.00116840899701297 0.00216450216450216 0.00373795498717864 0.00565386624040257 1 1 1 1.1808130145087 Sc:Vv 0.120563607922203 1.07523878713662e-08 up 4660 M271T240 271.204527573287 271.202150602299 271.206265254141 239.78 237.452 244.29 15 15 4784 5571.6048410589 5455.55776579484 5562.44175865537 1401.4326923077 5111.97486572266 4041.41198501587 11714.9979130435 8378.98249999998 8529.79879999998 10422.62325 10930.3907368421 9595.17428571428 10225.4414285714 8424.1889375 4571.87495727539 4812.7173614502 7818.51459248861 2975.89404296875 3214.64104903372 5214.54965645926 24320.228 19741.968 18799.368 17707.8 22002.777375 19030.1566666666 124 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 17beta-Methylestra-1,3,5(10)-trien-3-ol;17-Methyl-18-norandrosta-4,13(17)-dien-3-one;Sterol;Heptadecatrienal C15020;C15085;C00370;C16343
M271T261 0.252543631452023 0.00385784902911837 0.00216450216450216 0.00956287814365268 0.00565386624040257 1 1 1 1.26671906841399 Sc:Vv 0.167795689764663 0.169723993220688 down 4647 M271T261 271.080514642318 271.079505686009 271.08157485406 261.102 255.115 279.559 29 25 10194 86768.63744 68398.6428387096 107179.831783784 91392.3573924051 87524.6011499999 81802.9516714285 57713.8842499999 29937.4165625 52088.2922727273 48920.0761666667 50807.45775 47952.9011351351 46734.4024615384 45250.9157560976 44519.89472 31703.7317368421 48730.1139393939 49859.12 31236.7710000001 92434.08488 62373.2355116279 18678.9325 6728 19856.3056363636 52995.355702993 16695.9222272727 42 4 212 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 D-Lombricine;Lombricine C01726;C14177
M271T306 0.287701355752821 0.00148973621319093 0.00216450216450216 0.00450716126054702 0.00565386624040257 1 1 1 1.12664317719287 Sc:Vv 0.660600677059244 0.0651734434220008 down 4634 M271T306 270.563559407461 270.553756494461 270.565490220974 306.496 302.783 319.621 21 18 3759 5594.08014285714 5180.61825000001 5579.45374407087 4731.75779999998 4613.03400000002 5327.87318522135 12631.2646875 5454.35482978821 4916.46615600586 3251.30460000001 2394.35833333333 4279.104 6716.36278378377 1314.98181818182 2440.02454545454 5456.1382105263 2885.173125 5501.2015625 3673.71333333333 8348.06769230767 8876.68721923828 1701.035 1369.71472371419 2493.98988560268 2252.44322776794 1965.366 [M+3Na-2H]+ 203.607 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M271T345 89.42990557665 1.21842672845474e-05 0.00216450216450216 0.000140855880495992 0.00565386624040257 1 1 1 2.08271183579399 Sc:Vv 0.0881660087245738 4.41247359687352e-08 up 4640 M271T345 270.979969808426 270.973097918788 270.980678232335 345.129 323.908 350.094 31 26 558374 21725.3844418604 6208.4317647059 10707.5 119793.94405 19258.4426000001 39908.6828571428 963232.470785714 1111452.72656 1160520.22084616 1030545.15 1131084.33586364 1221732.32 1020177.79733333 1123011.39286957 11740.625 9695.7894736842 25178.86416 32166.4589523809 7202.27763636364 11376.96 2700244.86416666 4187713.68 1514529.6 6235067.34064516 2338716.11285715 2907339.93473333 [354][M+2]+ 4 13 45 TRUE FALSE 0 0 1 0 - - - - - - 1 5-fluoro-5-deoxy-D-ribulose 1-phosphate CPD-12707 1 Diuron C18428
M271T373 4.76388698432471 0.000752450085599812 0.00216450216450216 0.00266951585619683 0.00565386624040257 1 1 1 1.15042520251998 Sc:Vv 0.163357585721329 0.0578092324950482 up 4649 M271T373 271.080581166561 271.079382505832 271.080960662868 373.403 371.037 379.484 15 15 10936 8248.81638299851 6230.6395522388 8707.62780230978 6831.22576904297 6178.59068714489 5057.49817993164 40944.2268888889 27669.215 28294.8768 23940.1399999999 26126.2414285715 27244.7572727273 27095.0694736843 28760.5465217391 7855.40598999023 6286.6291809082 7151.87156212848 7040.80915633492 5754.14547729492 8979.46557062322 28967.8066500001 16854.6688888889 51508.4850000001 75450.2064642857 48655.7217391304 49049.9929245283 3 1 116 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 D-Lombricine;Lombricine C01726;C14177
M271T41 4.38953462634091 2.76483876338801e-06 0.00216450216450216 5.49288688971795e-05 0.00565386624040257 1 1 1 1.21647040027126 Sc:Vv 0.170030409200645 0.100994174311419 up 4650 M271T41 271.095955083248 271.09515200541 271.097142878827 41.24 39.045 44.66 21 21 12081 7630.848 3751.6705 8549.96977285905 5632.76368 10697.520929718 7196.15 21518.90448 17596.9196666667 20607.5497368421 23845.7808 21116.9361111111 29916.6600857143 24272.46344 25035.0148888889 9755.43032226562 11107.8393343145 13734.5328529412 5230.86274576271 8389.43316686721 5956.5645 56554.8111578948 50761.0763 45555.9047 29027.5447058824 41877.355547619 42604.9877777778 [M+Na]+ 248.105 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Prenyl;3-Dimethylallyl-4-hydroxyphenylpyruvate;Pyriculol;Mycorradicin C10487;C12456;C16788;C20426
M272T308 0.0626146532203387 0.000134958905148948 0.00216450216450216 0.000739725803187031 0.00565386624040257 1 1 1 1.85679407200609 Sc:Vv 0.451831645825582 0.0803331329709516 down 4673 M272T308 272.064953286749 272.063014885698 272.0657853661 308.448 296.002 315.756 29 26 118964 862800.727999998 723509.254999999 815765.474 536306.366842105 875592.527923078 1041493.433 677437.586434784 647655.960687499 400688.6576875 371476.463035714 234537.332909091 468104.587499999 412254.873333333 96683.5661764705 282259.846153846 209777.611739131 426826.172640001 597441.000000002 358669.3045625 501782.795169231 226766.955666667 71995.5775 16415.54775 64617.675 14924.9662380953 14345.61865 [358][M]2+ 35 5 275 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M272T310 0.188761941266543 4.84827047448692e-05 0.00216450216450216 0.000358723196781263 0.00565386624040257 1 1 1 1.2439718300002 Sc:Vv 0.411270347331653 2.05621270040648e-08 down 4672 M272T310 272.042420134067 272.039944783553 272.044368428711 310.499 306.526 319.579 19 14 9066 18961.9066666667 12147.128 29359.8635294118 35972.1181764707 17867.772 15601.1003571428 14980.8515625 12114.0712421124 10748.3148716518 7457.105079064 6619.8 8958.54892307694 3972.63480000001 4884.15578988882 10631.7750995343 12936.8784390963 7810.93800000001 13033.8363157895 13707.8291041056 10903.4290909091 3304.22200000001 2145.99260535607 1847.93792020358 3780.93098958333 2522.64729527065 3061.89991642879 105 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Nifurthiazole C19240
M272T345 55.6711313282829 3.01596929408217e-05 0.00216450216450216 0.000262145019313526 0.00565386624040257 1 1 1 1.97635305941592 Sc:Vv 0.106067525005439 0.0837821833612364 up 4665 M272T345 271.983545880347 271.982454427895 271.989394559518 345.437 343.522 348.984 21 21 48568 5228.94211251395 578.441999999996 997.810000000004 10782.1036111111 2476.00799999999 3486.35294117647 81162.3745357143 95852.9547999999 96411.3189090907 79985.9083636364 104857.785 103191.914666667 98435.2975000001 92855.3800000002 3430.90169270833 1904.73956734794 1210.15987500001 3885.23437499999 1428.01778157552 4207.81584821429 225119.814166666 354329.063030303 119105.836363636 542047.245000001 193217.184285715 256711.143448276 [354][M+3]+ 4 1 322 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 3,5-Dichloro-L-tyrosine C03347
M272T406 0.0169104158336595 1.15410804751952e-07 0.00216450216450216 7.4146712102115e-06 0.00565386624040257 1 1 1 2.08662694225785 Sc:Vv 0.101656761108577 5.92301994244052e-10 down 4676 M272T406 272.087202591271 272.086117779467 272.08785741176 406.201 389.655 408.819 27 26 254064 480443.694736842 299819.623076923 363795.200000001 859269.468833333 880146.164631581 870421.199999997 354856.062894737 343824.338947368 335460.961315791 337786.002105264 335776.519473685 300636.150526316 272696.141666667 376773.613846154 255646.922105263 313871.589473684 366028.981578948 195583.856111112 340015.376842105 331519.206789474 14420.7511111111 19723.3133333333 9928.28571428574 13480.865 10207.0255555556 12361.4026666667 [M+H]+ 271.08 16 12 498 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M272T413 0.319139902264712 0.0023265816841142 0.00216450216450216 0.0064195308284747 0.00565386624040257 1 1 1 1.03488520124687 Sc:Vv 0.144093981947575 0.0515760293309856 down 4684 M272T413 272.123516223015 272.122515839615 272.134710920823 413.494 410.153 425.607 27 25 5810 56125.6464827586 36238.1145 28166.5471428572 26046.1036956521 25300.6227272727 17046.5195384615 25927.1309 27477.336173913 26584.422375 28406.4541666667 25202.3123076922 32982.9310344828 32742.413516129 35276.666 28280.7419999999 20362.4060909091 32626.9552727273 29948.8227272727 9832.69599999999 28737.5300000001 22826.8131134033 25148.9201860465 6063.55199999996 23805.7931034482 8453.23600000001 10953.9825 [M+H-2H2O]+ 307.14 55 1 64 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Convoline C10855
M272T459 32.3368503533372 1.82417504596462e-05 0.00216450216450216 0.000183573076168702 0.00565386624040257 1 1 1 1.95419034862975 Sc:Vv 0.503340105468246 1.3863441214257e-08 up 4675 M272T459 272.064950376474 272.063181125159 272.066595351386 458.8965 450.176 466.274 16 16 31756 7816.18128662109 2287.91142857143 8644.78940875714 2368.519125 6768.88721191406 1719.78766666667 7225.20156 8657.64230213995 8280.12980952381 9673.67099999998 15239.30652 14654.8601111111 8306.66857142857 24257.9729999999 6812.79133789063 5265.48550016984 6996.79168701172 4432.75251464844 3165.77202606201 4065.05803846154 202303.36 67813.8780416668 39130.6996999999 216986.671117647 48173.2905789473 77295.9436363634 [M+K]+ 233.108 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M272T462 142.61674737638 1.50166036622511e-08 0.00216450216450216 2.48662266559277e-06 0.00565386624040257 1 1 1 2.12039429625897 Sc:Vv 0.50804403370453 1.23536228259889e-07 up 4670 M272T462 272.00725868964 272.006566671616 272.014331425233 462.291 447.157 468.816 15 14 51729 2742.25832731827 1533.22507629395 811.85544695173 1168.69496432218 1511.58977716619 1706.93134613037 5030.95377272727 270956.602551724 233309.49375 174775.083777778 175181.410714286 172434.343928572 118695.422586207 110528.204347826 2698.59365428578 6154.68697102865 4184.96538474343 523.628571428568 1425.41831461589 1418.52731450399 232690.635294118 294616.845666667 195222.701052632 59051.4631034483 144116.616526316 176970.421588235 [M+H-H20]+ 289.013 127 17 247 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M273T108 0.117762989183961 0.00387645776007383 0.0151515151515152 0.00959484502846064 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.35932302225202 Sc:Vv 0.919766574232944 0.260682678489345 down 4706 M273T108 272.994789816993 272.994142388634 272.996586872452 107.927 99.259 118.018 17 15 1561 1072.224 6232.73225806452 4684.39497629801 4205.376 5671.7158 11697.0653584906 23645.257779661 9023.25152 2918.1363125 4389.52871704102 1576.903 5241.4803652556 7115.14918181818 4991.93475995745 6017.86975609756 3727.54205439641 2620.0608 7955.71388888889 3751.2608 2336.01846153846 3950.9712225107 2095.09638023376 1447.99183082581 3247.95492214627 1078.30014770508 3275.3685077868 [M+CH3COO+2H]+ 211.963 147 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M273T275 0.125016335061536 6.66797750394587e-06 0.00216450216450216 9.6499432248983e-05 0.00565386624040257 1 1 1 1.48710807591443 Sc:Vv 0.642881158972215 0.0550591420030557 down 4724 M273T275 273.081154006391 273.080335739667 273.082042394841 274.9155 252.662 277.683 22 17 9227 116728.051802817 30879.4611111111 40767.1785714285 39143.1132083334 45376.5213636364 32269.6421386719 14646.2728695652 15203.1932054603 15989.1458473206 21643.8655660878 20201.4991764706 25026.402 32360.0468888889 62977.3706896552 36182.7509999999 25607.519047619 20004.422 45190.84325 38843.429090909 36826.4557142857 16492.7719514266 19206.5777954102 12391.3743530273 17171.3469375 7661.92431152344 16087.2092214731 15 1 111 TRUE TRUE 1 score{0.8152}adduct{(2M+H)+}name{Hypoxanthine}labid{S0012} 0 1 1 Hypoxanthine HMDB00157 Organoheterocyclic compounds C00262 68-94-0 790 0 - - 0 - -
M273T308 0.0914820150347168 7.68272275373537e-05 0.00216450216450216 0.000488511473313503 0.00565386624040257 1 1 1 1.70019863639929 Sc:Vv 0.464734925806115 0.0523447424794874 down 4694 M273T308 272.566936379764 272.565910777619 272.569072224122 307.6155 297.98 313.467 26 23 27287 178678.643999999 138837.766666666 161374.414736842 153583.806818182 137524.211578947 159769.353157895 131556.940181819 135810.383333333 92016.7147058825 61410.7908571429 56209.1146875 94966.1377241379 88228.6046774193 13769.9444444445 52674.841945946 35573.1360526315 97182.3621666667 122258.135454545 70316.7873023256 96495.1768750001 15731.0168 8476.03057894739 5895.99774169922 15983.0166666667 7770.69092041016 11244.8536450195 [358][M+1]2+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M273T317_2 0.12530996209954 0.00159401206796526 0.00216450216450216 0.00475230721266102 0.00565386624040257 1 1 1 1.24704916065576 Sc:Vv 0.302860151896976 0.0603282901523882 down 4739 M273T317_2 273.191497889091 273.190481499597 273.192530458646 316.9185 314.003 319.3 16 16 19480 7771.42639160156 32186.7 9861.77666666671 28566.302375 6352.93399556478 10504.5818181818 7955.12571428575 11413.359375 18844.0365 18946.1750000001 18497.5015384615 14419.3061538462 10809.2688749999 12604.817 12452.4893846154 13751.516117647 49955.9529411767 4985.40276590983 2870.64820861816 97808.0999999999 232.958918644832 2460.68969726562 2408.36794535319 1200.25681559245 2663.65122633714 1159.43385667067 25 1 848 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Leontiformine;Retamine;L-Pyrrolysine C10771;C10780;C16138
M273T327_2 3.05885284783212 0.00021639668040005 0.00216450216450216 0.00104141456056627 0.00565386624040257 1 1 1 1.0467293409854 Sc:Vv 0.160354884672585 0.031748228826784 up 4705 M273T327_2 272.995407296045 272.99431320369 272.99686712802 327.346 324.804 330.007 22 22 6440 6622.19999999996 5346.10125 9294.41795652172 3086.96723076924 4474.64745454545 7077.84899999999 8012.22199999998 12088.4050555555 13825.7447368421 12217.8121153846 13496.308 12185.0795625 12165.4500000001 13031.2 4967.62840270996 6110.40476190476 3818.95578947369 3771.06674804688 4512.5465250651 5088.67073822021 21014.2666666667 32623.3286363637 17306.394 22443.974 21946.7238095238 22061.16975 [357][M+2]+ 47 5 12 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M273T345 16.236803414418 1.8912933711845e-05 0.00216450216450216 0.000187938446742722 0.00565386624040257 1 1 1 1.52863669084441 Sc:Vv 0.13217750821233 0.10672515948237 up 4704 M273T345 272.979058832415 272.967616046969 272.979818531244 345.153 339.294 349.584 16 16 23066 7259.85868617467 5753.51174396017 7242.28698730469 9566.4078223187 7604.83326582475 6960.9780661843 46436.8111200001 50303.95828 52150.6757200002 38956.4157272728 53007.4027916666 60804.4609565218 47919.9258333334 45167.624625 1163.89090909091 4404.26759935462 6053.60589334239 8819.28045410156 3574.04850000001 8068.87957763672 111516.422727272 165075 61170.5999999998 256298.796551724 99047.3785714288 197108.695593221 [354][M+4]+ 4 3 9 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene C04486
M273T407 0.196173139860411 7.83630126864873e-05 0.00216450216450216 0.000495863261655022 0.00565386624040257 1 1 1 1.2837019863696 Sc:Vv 0.499475844404813 0.121142994895694 down 4707 M273T407 273.008755890141 273.007613497057 273.010532147504 407.191 395.655 408.937 24 23 10734 25879.0826666667 21781.2831764706 14507.95 36343.5899999999 38067.2589473684 42755.2540555557 15513.1051428571 9998.27938304228 13585.4520000001 14681.505 15149.3211111111 27203.1223529411 36749.9583333333 33362.6374761904 58295.7142857143 29781.5149999999 22858.88 41756.619047619 53005.7597000001 34336.8681249999 10039.2341003418 9342.81285749163 13886.9831578947 22934.70725 17449.6845882353 6552.90384615383 [M+H-H20]+ 290.012 16 5 302 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M273T409 0.0532302220896038 0.000396298972582818 0.00216450216450216 0.00162798288632292 0.00565386624040257 1 1 1 1.7415830791141 Sc:Vv 0.127679758030674 0.0913510036977553 down 4725 M273T409 273.107561357061 273.09555691176 273.10824570682 408.978 403.363 414.157 27 26 141199 530071.900909091 197214.072631579 170205.44 967934.944999999 894386.886000003 471877.2 347204.375 451583.703444445 399380.518947369 411703.928999998 404771.966999999 452669.127857143 400487.413333334 505839.222368421 427704.678550001 642586.474999999 401082.912631579 425149.505 602917.310526316 388362.722 101333.780952381 102726.136071429 4791.94609090906 16803.616 9323.40933333333 27936.547826087 [M+H-2H2O]+ 308.121 16 16 481 TRUE FALSE 0 0 1 0 - - - - - - 1 S-8-methylthiooctylhydroximoyl-L-cysteine CPDQT-409 0 - -
M273T41_2 11.8883315779774 7.54266340399304e-05 0.00216450216450216 0.000481636069898481 0.00565386624040257 1 1 1 1.5902165729115 Sc:Vv 0.186565521269596 5.60443370582777e-08 up 4732 M273T41_2 273.111452609276 273.110471748442 273.124632011458 40.587 32.316 56.433 23 21 40453 24190.2371223768 6462.88816666667 10307.2033333333 9621.08315124512 2599.91158333333 5744.68608 43911.84528 63639.5793970588 70192.7996790123 64032.4819726027 69163.0380540541 58318.54076 44891.7783333333 48998.3 2847.0792 16469.9830868061 14728.1575434783 10994.7202923114 9564.855625 4661.11588235294 119799.293888889 119644.6176 125955.261777778 67233.0177777778 40176.4835294118 128160.430970149 [M+H]+ 272.095 10 5 175 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M273T475 3.83506465682642 0.00435259507666031 0.00216450216450216 0.0105468797024516 0.00565386624040257 1 1 1 1.14807958267772 Sc:Vv 0.302670860504719 0.268893589464677 up 4715 M273T475 273.044072875664 273.038107349626 273.045636618563 475.385 458.912 485.076 21 19 2392 7253.19014308764 903.149363636359 3725.59204101562 1982.630625 8286.73799999998 1621.452 13618.5650476191 24234.2770212766 15745.1763913044 14984.1977727273 9843.72533333338 14398.94475 16268.0935294117 8983.72007142857 6711.14189208984 1582.776 4780.89523809523 6407.30767944336 3694.3861541748 7436.01345454546 16817.9398564878 30027.908 13693.3440714286 10060.362 14388.2808333333 12021.8233067439 [M+K]+ 234.083 115 1 163 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 C20913;Ethylenediaminetriacetic C20913;C21396
M273T509 4.94118793971473 3.75121430015987e-05 0.00216450216450216 0.000303882584767401 0.00565386624040257 1 1 1 1.03542276891985 Sc:Vv 0.354613551375292 5.22536931750211e-09 up 4698 M273T509 272.949390135639 272.947781576879 272.951148242223 509.325 499.109 514.467 27 26 13328 3777.61155 7316.09699999997 3120.97362499997 6970.23550000003 4897.74919999998 5802.23140000004 68845.0991428574 60072.7389473687 48150.13224 44655.8603333333 41223.1171428569 56751.2692777775 67360.5074444445 12551.0058823529 5192.58307692309 5417.53199999995 11228.6727272727 4837.83155555562 2145.30909999999 7788.30666666665 70849.6934782607 56819.1817241378 21009.2537368421 20949.2788235295 13195.9666666667 14470.567 [M+K]+ 233.981 90 3 91 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ferrous C17382
M273T8 8.18794921902201 0.0106154060319983 0.025974025974026 0.0218688152651488 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.22863617842319 Sc:Vv 0.854489873885178 4.81831276111431e-08 up 4701 M273T8 272.968779236019 272.967423217712 272.969944087318 8.243 0.721 35.229 29 20 1025 1383.93466538733 3842.74864285714 1695.02700650557 2061.84 933.769615384615 1082.07166666667 1792.30235294118 2698.05657142857 2203.87642857143 886.386923076923 1664.15117647059 6392.74119230769 771.139692307692 898.891188840071 925.002857142857 1147.663 846.491538461539 4703.05748 808.032 1692.40964136205 7777.43766666667 4366.89378947368 586.457666666667 481.701714285714 739.674863080184 699.17282079515 228 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Riluzole C07937
M274T226 0.0981357635198109 7.0043538196913e-05 0.00216450216450216 0.000459031147481107 0.00565386624040257 1 1 1 1.60519056110227 Sc:Vv 0.466327212913391 0.074049574022289 down 4752 M274T226 274.041371371808 274.040189707034 274.042441149003 225.701 221.634 231.094 15 15 3382 9542.65369230769 3652.92393239339 5767.15309090909 6712.48636363637 20238.597054054 6698.94971428572 11690.40872 8102.68386206897 4320.42 3743.76150512695 4033.11880493164 5863.47047619047 7336.61385294118 2913.70209913987 2601.00109030984 2341.14252380952 2173.5 2517.87608695652 2353.771875 4886.00538461539 1073.83538818359 1325.30514589945 455.785209655762 2442.88535740065 505.291404724121 1568.45321960449 11 1 30 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M274T251 0.35461721669401 0.00522984731328177 0.00216450216450216 0.0121877730153129 0.00565386624040257 1 1 1 1.04091676502841 Sc:Vv 0.183139225960357 0.0182567595653019 down 4774 M274T251 274.175324666577 274.173484962785 274.182021176439 251.057 237.185 266.704 26 24 2793 7632.90728571426 8566.00080000001 7124.20036363635 8880.35650000002 7352.63999999999 8771.67971428573 5855.69333333332 6555.24946153845 6851.62799999999 4496.00272727274 4601.138 6155.96278947369 6136.40305263157 7561.27363636365 7323.448125 5147.12257894738 10608.7970909091 3543.00363636363 3168.68270026313 6729.48375 6073.50939263238 4817.63615384616 5317.13260000001 1561.20000000001 6667.29716666666 2249.43399999999 68 1 52 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 3 (2R,3R)-3-Methylglutamyl-5-semialdehyde-N6-lysine;Nupharamine;Pulcherriminic C20279;C17464;C20515
M274T278 0.0474937314399878 8.66580134335656e-06 0.00216450216450216 0.0001137096276717 0.00565386624040257 1 1 1 1.76817029559109 Sc:Vv 0.839705430762847 0.234661486882545 down 4750 M274T278 274.026562552969 274.024669843104 274.031298510009 277.684 274.342 280.073 15 15 6835 35002.9716666668 5542.90379999998 20683.0476666667 5417.31600000002 22088.2381578948 14928.16225 21098.6461111111 14641.3923749999 2868.3713277181 4347.91002520393 3872.53971862793 4413.47199999999 4852.56518181818 4843.76482772827 11978.3976190476 5725.8888888889 12234.0107142857 8646.86187744141 4263.74733333335 35312.6923636363 2597.97975540161 745.48388671875 0 2339.37875205592 0 989.321441650391 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M274T316_1 0.162743569649704 0.000486157169420099 0.00216450216450216 0.00190398062653968 0.00565386624040257 1 1 1 1.40674589808076 Sc:Vv 0.502520181416049 1.69430448095972e-08 down 4746 M274T316_1 273.581276067881 273.577708354298 273.583289004432 316.069 307.096 320.196 28 26 16404 59396.6530909089 55100.9052777778 58074.4889444445 73631.9755555556 87239.3600000001 95369.4546250002 34750.1227142856 25193.8895833334 29231.7722000001 33681.5692592593 37205.9681 30943.3929999999 35295.6511764707 83479.9550344826 34789.0985217392 31015.0218750001 29189.8767857144 71880.8863157895 51134.8007692307 30419.7831578948 22748.350902439 15222.8404761905 4712.11 39457.5617586207 16466.75284375 36530.1705714286 [361][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M274T336 10.8036037747646 0.000397834460446637 0.00216450216450216 0.00163087160093135 0.00565386624040257 1 1 1 1.59227683370237 Sc:Vv 0.153002581950136 0.147543446689529 up 4763 M274T336 274.104331072686 274.10345607266 274.107610544944 335.786 333.477 354.842 22 21 22379 1592.8466796875 2960.22961111112 10461.2666666667 610.170015222886 1170.49072672526 2494.801171875 13392.4449473684 17676.1429393939 18266.7501999999 19875.8357222222 15040.5 21366.1504375 16599.4629411765 17953.3170588235 5947.55833333335 2322.63833333331 2307.71140136719 5970.51764705883 6375.99529411766 1398.72727272727 33485.1805555556 100575.201666667 19008.5941 42550.5323809523 57787.0500000002 41214.6342105262 78 12 935 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Ac-Tyr-OEt C01657
M274T430 0.0456282053960856 9.45266954311179e-07 0.00216450216450216 2.71061062971623e-05 0.00565386624040257 1 1 1 1.75021794381562 Sc:Vv 0.142700740420242 0.0124191360768938 down 4762 M274T430 274.103213600423 274.102087218419 274.103838041684 430.414 427.105 441.818 27 26 528795 667380.220941178 1715635.0498421 1743182.40505263 1673604.22938889 1325848.13544444 730720.696631578 1044256.4468421 869839.982526315 803225.618999999 757080.965263157 721090.814578948 731365.848888889 703487.884999998 625142.861473685 1319434.8123 1542557.51388889 1864779.42105263 761358.263166668 1314093.1291579 1643412.66157894 97568.9831052632 67022.2408421053 41262.7836111112 93548.542904762 84075.9247058822 70612.9920000002 [363][M]+ 56 6 1020 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ac-Tyr-OEt C01657
M274T480 3.59189824048366 0.000155864029347781 0.00216450216450216 0.000819032168888403 0.00565386624040257 1 1 1 1.03228906981872 Sc:Vv 0.369133698357136 0.271764347967324 up 4751 M274T480 274.040206411193 274.039560804489 274.04147477171 480.426 463.915 494.835 32 26 10666 35258.8582894737 15889.4952 35240.1588611111 59051.7079848485 21161.9368421052 28946.8545217392 124351.332545454 75368.8692592591 110521.718727273 69651.9780000001 137510.604 186232.125607143 89590.9159199999 75009.5596590909 39091.9263225807 32446.7623384616 14300.0178461538 35553.9546153846 26289.3621621621 37560.5910227273 132140.1505 196760.346447917 101614.325942308 74306.2549655172 79248.0322580645 120971.373591837 [M+CH3CN+H]+ 232 [M+H]+ 273.031 120 9 170 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M275T111 0.120152622405804 0.000463119508234815 0.00216450216450216 0.00183329833613358 0.00565386624040257 1 1 1 1.35609420699673 Sc:Vv 0.395378078807612 0.180778008756885 down 4825 M275T111 275.199816040603 275.198476885894 275.200465286528 111.087 95.694 118.285 15 14 23572 87359.4361890157 119808.219891892 41614.1765242546 200578.644117647 337138.936371429 140533.445 80496.9844137931 106029.106962776 74647.3691875 79289.0444444445 106744.21426087 92416.852 188303.321428571 168536.609427083 122538.214076923 17210.9120624821 126485.938218652 74233.5160442152 26709.4027899718 148242.827683882 39826.1035 43207.1319843292 17565.5714594595 56139.2629008391 37446.9545393857 41452.6751334207 [M+H-H20]+ 292.206 130 19 176 TRUE FALSE 0 0 1 0 - - - - - - 5 (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate;12-oxo-cis-10,15-phytodienoate;colnelenate;9,10-epoxy-10,12Z,15Z-octadecatrienoate;terbinafine CPD-728;CPD-729;CPD-8680;CPD-8682;CPD-10571 9 12-OPDA;(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic;alpha-Licanic;(9R,13R)-12-Oxo-phytodienoic;17beta-Hydroxy-2-oxa-5alpha-androstan-3-one;Etherolenic;Colnelenic;9,10-EOT;10-OPDA C01226;C04672;C08319;C13816;C14911;C16319;C16320;C16324;C16325
M275T133 0.16974561603334 6.62669477927522e-05 0.00216450216450216 0.000441416716826848 0.00565386624040257 1 1 1 1.21672275607785 Sc:Vv 0.187459813762294 0.119941418331704 down 4823 M275T133 275.20012753038 275.198993925361 275.200844954236 133.318 119.461 147.395 27 21 16052 209252.100324324 66179.9653043478 131694.926222222 86657.6390000002 216907.465945946 71264.6621499999 74676.2674782608 87679.8507352942 76916.5997142857 76254.4041914894 52413.8054594595 66278.359 59348.0624345144 48077.1832580566 53242.0457142857 14220.9456129032 207144.761923077 221008.915987952 27268.537030303 145075.036833333 23775.7025 26986.1300998264 30502.880969697 27714.0088095238 16548.6075473362 12380.0338572184 168 18 138 TRUE FALSE 0 0 1 0 - - - - - - 2 dicranin;chanoclavine-I CPD-12654;CPD-12356 5 Nandrolone;Cinmethylin;17beta-Hydroxyestr-5(10)-en-3-one;Empenthrin;Hydnocarpic C07254;C10903;C15257;C18524;C16795
M275T262 0.172961207153183 0.00039466481386394 0.00216450216450216 0.00162240357223718 0.00565386624040257 1 1 1 1.41414412065101 Sc:Vv 0.726419045099241 8.18542140776262e-08 down 4802 M275T262 275.060246656548 275.054817493364 275.061263015048 262.403 259.714 263.414 18 18 15306 116328.028198242 27214.1996368408 22738.0382608696 57603.5203356062 72006.3089999998 91907.0551904759 44101.1025 23390.4694955999 16652.5086666667 19797.1455 21116.6633333333 67197.80496 105378.201923077 87288.4600000001 98597.9625305176 58944.0359015214 33743.9357781661 85144.0343478262 101824.399304348 37834.892678397 26732.5554418605 17109.1473913044 14432.5885882353 69910.4153076923 26950.2156969697 64260.164 [M+Na]+ 252.065 42 23 106 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M275T277 0.0787967122980512 1.79470096793186e-06 0.00216450216450216 4.15431819696001e-05 0.00565386624040257 1 1 1 1.65698741664981 Sc:Vv 0.707607267985787 0.222228928830762 down 4800 M275T277 275.060417462 275.05708956024 275.061807507966 276.597 270.167 278.736 23 23 21322 314127.359844156 59957.5223214286 87554.2260869566 183366.511026667 118725.283695652 111073.424791667 41722.9168695653 18743.1667391304 30709.0795454545 40415.8593333333 42028.57344 65571.3446666666 104159.517 141198.534230769 236269.985777778 138369.8448 52613.5883828868 109796.3995 110882.538666666 119733.315 32330.7030571429 22281.0326666667 25669.26395 70414.3173653739 21241.910083912 52232.1255000001 [M+Na]+ 252.071 45 21 180 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M275T278 0.0773599574515489 0.000507116424170345 0.00216450216450216 0.00196576584206091 0.00565386624040257 1 1 1 1.63689931748284 Sc:Vv 0.365899374850559 0.286829809606293 down 4795 M275T278 275.024755377007 275.020153385372 275.026980479374 277.99 275.099 282.295 18 18 6835 44989.9968 10128.0055714285 32047.5099259259 13881.6260952381 37704.408 21966.9345 16022.126 20314.2359090909 13451.1758181818 9206.16650000001 10201.8621764706 10627.776 12477.1967368422 4889.17301057514 15435.8576842105 11428.7171363636 23387.8073333333 5304.63999999996 9633.75612386068 40870.4236818183 3450.45101768092 1108.18577436967 0 1561.42503634366 177.97524469549 772.507328578404 [M+K]+ 236.057 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 11-Hydroxycanthin-6-one C09212
M275T302_1 0.0313680859016562 0.000482179905188719 0.00216450216450216 0.0018947156234304 0.00565386624040257 1 1 1 2.06575480822259 Sc:Vv 1.3121138968551 0.126707084431682 down 4786 M275T302_1 274.536391856843 274.535001216939 274.549735517139 302.371 299.235 313.204 20 20 21872 11664.7443 18092.8688947368 5602.05616666668 11191.2701333334 21963.1328666667 28264.6962500001 69634.7632352938 39508.3058823528 7832.35382352942 3763.05332183838 2073.14406394958 9051.83399999999 11352.9 1805.62973022461 2658.26819999999 8623.19618181818 9121.9625 14266.2608333334 19907.0683999999 3930.63581818184 3441.576 193.9318359375 117.530419921875 1204.224 340.342490641276 2076.11950000001 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M275T37 3.63392679464439 0.0146358107173103 0.00216450216450216 0.028526728548312 0.00565386624040257 1 1 1 1.07879414615089 Sc:Vv 0.138663799672324 0.134785481565531 up 4816 M275T37 275.127252425984 275.125286376015 275.128195182457 37.242 33.477 39.286 15 15 12975 9827.69771993728 8745.08190777427 11453.4083562105 9285.77568270943 1031.8824 10470.443240079 13023.7677735849 15089.4499130435 12812.7863809524 14790.4836363636 11943.9163636364 13601.5495384615 9189.52 13088.2583333333 12302.3073404019 11099.13052845 10235.751961448 9239.88010241769 12398.7863327373 8841.10713438554 67896.9500149254 67819.6145454545 18419.9167894737 18931.5495434783 20010.9 36774.45525 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 hemigossypol-6-methyl ether CPD-9529 1 4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene C10256
M275T430 0.195307783146603 0.0047178646909555 0.00865800865800866 0.0112327682063361 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.08148717211716 Sc:Vv 0.0718952044765099 0.0651867544596939 down 4812 M275T430 275.106667001902 275.10479037438 275.108929330903 430.3995 427.105 431.612 22 22 58174 54737.0886363635 192392.56705 234597.816842105 112685.892764706 98822.2690000001 28989.84975 95683.6033999998 92015.9613333334 78314.9309999999 85431.2010526314 91127.1060000003 97108.821764706 85411.5015789471 94573.9740000002 124549.673333333 191011.212631579 137178.363 33420.0299999999 181328.805157895 131068.566315789 14391.6336666666 45236.7248840332 53010.5909366608 14112.2718181818 34008.5889053345 32836.0849914551 [363][M+1]+ 56 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 (7S)-cis-hinokiresinol;(7R)-trans-hinokiresinol;(7S)-trans-hinokiresinol;(S)-tetrahydroprotoberberine CPD-17604;CPD-17607;CPD-17606;S-781314-TETRAHYDROPROTOBERBERINE 7 2,3-Dihydrothienamycin;cis-Hinokiresinol;p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol;Cimetidine;4-Heptyloxybenzoic;Heptyl;2-Amino-6-(benzylthio)purine C20820;C10628;C14897;C06952;C14274;C14718;C15279
M275T431 0.0998162809379314 0.00157949944657304 0.00216450216450216 0.00471803226457296 0.00565386624040257 1 1 1 1.45309292126677 Sc:Vv 0.0642269060967658 0.0457446481298938 down 4817 M275T431 275.134329454059 275.133587495377 275.136068022814 431.431 429.544 435.868 22 22 137868 135136.964705883 136359.994736842 50866.2648148147 307955.335263158 242268.536052631 343835.571578947 153830.30592 132945.790588235 131732.73 129471.7 127989.881764706 123652.028888889 127619.551111111 116081.166666667 141328.030388889 98993.8399999997 333473.6508 505567.858526315 45545.3517777778 260378.768842105 9098.53933333328 43009.1375895182 2318.09760000002 25514.2035972194 35261.782289505 33719.4575099945 [373][M]+ 56 11 348 TRUE FALSE 2 score{0.9985}adduct{(M+NH4)+}name{3-methylcytidine}labid{L0239};score{0.9877}adduct{(M+NH4)+}name{5-Methylcytidine}labid{S0230} 0 1 2 3-methylcytidine;5-Methylcytidine -;HMDB00982 -;Nucleosides, nucleotides, and analogues -;- -;2140-61-6 -;92918 2 5-methylcytidine;N4-aminocytidine CPD0-2495;CPD0-2496 1 N2-Succinyl-L-arginine C03296
M275T463 0.151039659579815 0.00137744323460876 0.00216450216450216 0.00425055120978877 0.00565386624040257 1 1 1 1.36221892680502 Sc:Vv 0.380891331854668 0.28239127175676 down 4818 M275T463 275.170790821699 275.169631668678 275.171368462376 463.0415 453.237 470.668 28 26 41314 701944.054977778 142827.003571429 145042.768 273609.783428571 346190.606666666 672840.027898734 147532.347333334 115197.760166667 307595.798153846 202200.262857143 240569.343243244 340944.160197531 177190.843076923 159581.427727273 113668.286333333 88194.2432608695 159272.562 99633.3583870969 75615.7154999998 162527.976923077 57648.3492857144 34022.1529516129 80899.2696296297 7957.73070588234 67701.1833333333 50169.3343 [374][M]+ [M+H]+ 274.159 127 21 168 TRUE FALSE 1 score{0.9979}adduct{(M+CH3CN+H)+}name{Lys-Ser}labid{n00987} 0 1 1 Lys-Ser - Organic acids and derivatives - - - 0 - - 0 - -
M275T490 8.23917381443065 1.26486311357721e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 1.48412986300444 Sc:Vv 0.273176068541147 0.119652217330128 up 4804 M275T490 275.058738971292 275.052325698997 275.060681975733 490.195 485.267 514.126 14 13 13853 3533.41917536809 3008.99963378906 3292.64628483699 4547.21178327288 4110.17497907366 4340.71276855469 10468.5915 8549.16346153847 9631.2747222222 9791.82317897252 10126.6815 18238.8532083334 12907.6054545455 11695.0211879185 3947.19502449036 7901.3409383138 3996.47277777777 6998.89568655831 2289.22635498047 9428.17467447917 70826.7838947369 36934.7873684211 52125.3215172413 35060.3840000001 33265.4390641026 25353.8901 [M+H-H20]+ 292.065 85 4 194 TRUE TRUE 2 score{1}adduct{(M+CH3COO+2H)+}name{2-Deoxyribose 5-phosphate}labid{L0271};score{0.9973}adduct{(M-H+2Na)+}name{Pro-Asp}labid{n00968} 0 1 2 2-Deoxyribose 5-phosphate;Pro-Asp HMDB01031;- Organooxygen compounds;Organic acids and derivatives C00673;C20921 102916-66-5;- 45934311;- 0 - - 2 Etrimfos;Hydroxyflutamide C18985;C14204
M275T615 0.169562502578373 1.75418006003293e-06 0.00216450216450216 4.13304508332809e-05 0.00565386624040257 1 1 1 1.2507035595385 Sc:Vv 0.314639345362979 0.026383258668013 down 4789 M275T615 274.995788838407 274.994904499556 274.996970640684 614.909 611.419 621.047 25 25 1176 4442.87416666666 5100.69794736843 6496.62874285713 9613.53899999996 8331.2975 5054.67665625002 4627.11963636364 5823.32192592591 8295.47447368421 8924.10763636363 9325.99524137927 9481.91290196077 11217.5673962264 12676.6317878788 8773.27118918919 12031.857882353 4393.82824999999 5498.95025641024 6245.93071052631 3811.13322222222 1904.13600000001 1449.41993617021 2161.43524390244 2081.39186666667 1456.55065354567 1889.66017948718 [M+K]+ 236.033 225 10 7 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 2-Carboxy-2-hydroxy-8-carboxychromene;2-Hydroxy-3-carboxybenzalpyruvate;3,6,7,8-Tetrahydroxy-2-naphthoate;2-Imino-3-(7-chloroindol-3-yl)propanoate C14094;C14095;C21321;C19688
M276T110 0.182634996136751 0.000607835177809793 0.00216450216450216 0.00227227923227654 0.00565386624040257 1 1 1 1.32507827080229 Sc:Vv 0.148436773087785 0.0869440074363949 down 4859 M276T110 276.20356309108 276.202958269724 276.20475723657 110.427 101.618 123.816 13 13 5385 37924.4114285714 28627.656244898 18464.2349879824 40536.4039354839 65846.4038235294 44427.8181818182 16737.6177931035 17792.0234285714 20014.5718055556 20145.9753243243 16194.3218846154 22804.8866723378 21904.314244197 22896.2005344936 42266.2210291812 42019.4642118128 29708.6221951741 17990.6650930551 30521.7612026899 29990.8794666667 20327.0222727458 12711.5004027611 13898.3730590408 5790.52266666667 9882.33705376519 2929.87542857143 130 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M276T26_1 0.243148837196296 0.00426531625961877 0.00216450216450216 0.0103846186093058 0.00565386624040257 1 1 1 1.09032153479947 Sc:Vv 0.106895149720146 2.05097254957315e-08 down 4832 M276T26_1 275.954312664865 275.953061743077 275.955183003393 26.302 25.704 27.287 15 15 657 599.65 248.134815851847 625.571609115601 375.36 970.4792 398.906989097595 652.310333333333 651.1806 757.154571428571 631.311833333333 625.4025 719.346363636363 542.4592 573.10825 866.653333333333 736.910571428571 122.062313079834 166.566662979126 805.949999999999 440.7012 60.6066833496094 261.375701904297 108.837557983398 223.995272827148 71.0580833435059 27.9761924743652 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M276T26_2 0.0680872673265993 0.000107002234060543 0.00216450216450216 0.000620328040359864 0.00565386624040257 1 1 1 1.62019627562764 Sc:Vv 0.294541215378239 0.257373203235281 down 4834 M276T26_2 276.001950203753 276.000696921268 276.003373253101 25.7445 25.044 26.532 16 16 954 2452.723875 248.134815851847 707.773428571428 702.877272727273 1168.39196777344 425.540714285714 725.790857142857 461.610666666667 369.551351351351 799.525428571429 589.8605 668.571428571428 550.0316 920.45 573.3 1031.33046666667 133.324232419332 158.98695119222 650.173333333334 286.512 75.555113474528 44.6986262003581 137.266539255778 245.271194458008 70.5834643046061 28.0377998352051 220 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M276T277 0.096822403389703 4.97313796122102e-05 0.00216450216450216 0.000365204141224707 0.00565386624040257 1 1 1 1.63968056738133 Sc:Vv 0.619247305984954 0.143014293865707 down 4840 M276T277 276.062509561064 276.060755841679 276.065409159807 276.536 274.697 277.931 20 20 6154 73702.0561558442 19345.3472000001 24746.3284090909 30005.74512 30432.28125 34533.1566666667 9181.27563157895 12177.4308064779 7844.69368421054 13727.016 12623.4842105263 19145.6202189128 29382.4384615385 38096.8584615385 28286.3479599999 35723.2096607143 11249.5795454546 28169.184125 28916.1878980554 22469.6137391304 3697.69254545455 9830.28845553928 4714.68462456597 18283.3992857143 4927.76842105263 16135.3978107159 [M+CH3CN+Na]+ 212.04 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M276T322 0.198835269085377 0.00172135372387853 0.00432900432900433 0.00504729384189182 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.2712640651368 Sc:Vv 0.26772332482036 0.218592232507116 down 4852 M276T322 276.143640371934 276.142388711791 276.15461447284 321.7745 307.096 324.103 24 23 24099 38811.6235 15041.0270588235 27007.1842500001 36968.67195 59862.5 88124.898 20690.0145789473 27061.9563157895 33670.4850526315 21610.94305 32556.7484736842 36477.4581764707 24100.36875 41271.9576470589 11200.1706666667 17105.33865 23970.4730434783 18956.7138461538 12072.0094444444 17981.0626666667 30128.4403578814 9076.67133333336 14423.145882353 19638.971 3110.84202067057 8748.95776367188 [M+Na]+ 253.157 25 1 135 TRUE TRUE 1 score{0.9899}adduct{(M+CH3CN+H)+}name{Ile-Cys}labid{n00992} 0 1 1 Ile-Cys - Organic acids and derivatives - - - 0 - - 1 Fenapanil C11207
M276T41 0.00830025900023067 5.33416999192877e-09 0.00216450216450216 1.36334427380666e-06 0.00565386624040257 1 1 1 2.27353270440815 Sc:Vv 0.061458561411812 0.0426322945250593 down 4842 M276T41 276.089945364158 276.089303864668 276.091152923901 41.437 39.008 55.227 24 21 1040167 1490530.8528 428141.822714286 1279385.766 879957.404705882 1996238.97804255 931286.795555555 671311.143208333 630088.127121951 701936.968621622 626592.261583333 617006.22984 665055.768 632804.64815 553413.83692 262004.079703704 81396.90384 77827.3873181818 460746.96 596294.322590909 330299.508093023 14979.8430904661 18700.3143845608 6788.17313531729 6264.33454545454 9519.45532480876 14205.2941025914 [375][M]+ 10 20 1058 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M276T431 0.131532947555862 0.00591770358322368 0.00216450216450216 0.0134912625611714 0.00565386624040257 1 1 1 1.34981799831761 Sc:Vv 0.17547409382757 0.17410415164609 down 4851 M276T431 276.140248350535 276.137167649373 276.144981023303 430.837 405.773 454.782 34 22 17705 221681.597092105 24280.9599999999 25745.34375 43537.1994285713 38261.3538461537 68611.5723076923 25286.9587692307 21181.056 14654.6245714286 16674.4441666667 22905.9526666667 16057.5416666667 20542.5428571428 18739.2700000001 20200.2214285714 20646.3645 37900.7100000001 69988.9714285716 10326.2792857143 32517.796 1014.61079999999 12336.7394742099 12697.4956831499 4676.49699999998 16754.9357521751 20759.7272338867 [373][M+1]+ 56 4 146 TRUE FALSE 1 score{0.984}adduct{(M+CH3CN+H)+}name{Ile-Cys}labid{n00992} 0 1 1 Ile-Cys - Organic acids and derivatives - - - 0 - - 1 Fluenetil C19031
M276T437 0.127354411026973 0.0153461059105938 0.025974025974026 0.0296945633954659 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.22849912987604 Sc:Vv 0.171074668124013 0.164488546112291 down 4845 M276T437 276.118344933707 276.117289174535 276.119305411427 436.905 418.826 439.513 30 26 633897 705677.770588238 664127.987750002 73081.4195000001 2640581.63988889 1550128.09764706 1824631.82222222 991636.078315788 693275.291555556 667255.180666667 639112.209352941 669674.981647058 642131.439647059 832358.852777777 571909.603555555 733310.008421052 745388.996999999 2594455.67777777 1534152.99333334 1515446.80411111 1056367.08983333 448718.968421053 465212.109555556 23271.8971764706 101793.335294118 29660.5515 161867.268421052 [M+CH3CN+H]+ 234.088 7 11 759 TRUE FALSE 1 score{0.9846}adduct{(2M+NH4)+}name{L-Pyroglutamic acid}labid{S0010} 0 1 1 L-Pyroglutamic acid HMDB00267 Organic acids and derivatives C01879 98-79-3 7405 0 - - 2 1'-Acetoxychavicol;Coixinden C10426;C17917
M277T160 0.061387718689224 0.000151378488631962 0.00216450216450216 0.00080350198232324 0.00565386624040257 1 1 1 1.6983882196018 Sc:Vv 0.647662292815906 0.169506210944721 down 4879 M277T160 277.076370338174 277.074998741336 277.077139074855 160.393 152.955 167.707 26 24 18804 90123.077382353 45960.307939394 19887.7744640774 182478.025909091 178092.923944444 94000.8864999998 51674.9272 22185.890625 32501.5405479452 25155.66192 28593.5961111111 81935.7421935483 110486.590666667 102020.572137931 99551.5652962962 84833.984 11181.5143333334 141603.9889 150769.612777778 36131.2782 13984.4764551623 5725.53765000001 4499.06021052631 51834.8496969697 11659.5128076923 27219.8733333333 [M+Na]+ 254.088 33 9 267 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 2-Hydroxyfelbamate;p-Hydroxyfelbamate C16582;C16584
M277T276 0.10573450232141 1.63559160201264e-05 0.00216450216450216 0.000171540146876562 0.00565386624040257 1 1 1 1.6032234244139 Sc:Vv 0.596851202685454 6.24662672559852e-09 down 4872 M277T276 277.058380891344 277.050173638301 277.06028849573 276.014 261.268 279.559 29 20 5468 31705.6335555556 12485.3765833333 23682.6042295082 22146.3624 23472.3619565218 20702.1956666666 8036.19600000003 8116.3075205485 7676.84637451172 8674.71959090912 9118.66671620245 11330.5705454545 21878.4552 26567.94796 22877.6586956522 12266.3788888889 9538.51630434783 22200.6857142857 39115.8901846154 19285.4936296296 8602.09039306641 5199.97142857142 3627.29281955295 14298.2842105263 4921.71442119892 11008.1776 45 4 19 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Felbamate C07501
M277T313 4.22004907459998 0.000864525247993606 0.00216450216450216 0.002965059317579 0.00565386624040257 1 1 1 1.13376607864936 Sc:Vv 0.126510302862396 0.0583913214171368 up 4880 M277T313 277.088819813911 277.086796642446 277.090900911434 312.513 305.992 323.573 26 25 51687 30989.3218181818 12192.05 32985.2716666667 24495.8878214285 29289.543862069 36578.5594889323 52696.8620869565 60159.6223461537 63775.9446153846 63281.934923077 67192.7765384614 66587.6070000001 76071.8188909091 72594.9549019608 29839.04 36880.9436896552 27540.2092592592 29970.5512727273 32954.4437575757 24477.7074482759 84826.171909091 94352.2027368418 276017.0055 113766.577142857 244821.020333333 178616.757428572 [M+3Na-2H]+ 210.132 [M+CH3CN+H]+ 235.054 [M+Na]+ 254.097 38 6 181 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M277T354 0.206102017392533 0.000354332520007425 0.00216450216450216 0.00150067991272597 0.00565386624040257 1 1 1 1.04900169351961 Sc:Vv 0.362035672764522 2.77701015334287e-08 down 4871 M277T354 277.045633274931 277.042519243883 277.04686164626 353.7765 350.19 358.694 20 20 10427 25472.6972799999 13984.2434705882 12633.6987304688 49762.262 39080.5414999998 40716.0811111113 5052.07294117647 10230.590923077 12866.4477142857 10200.52 13285.0555555556 13685.3275 7403.46499999998 17439.766 25076.0364705883 14932.3160555556 32463.8729411765 21669.6342857143 31589.6154 35467.5217647059 3833.52735595703 4909.01318359375 3565.66446940104 5904.40385706284 2316.77333333333 4670.81927490234 [M+Na]+ 254.063 49 6 13 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M277T437 0.115220484523833 0.010446177180787 0.025974025974026 0.0215731082231711 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.24690600866456 Sc:Vv 0.16524790672331 1.06429353322222e-08 down 4888 M277T437 277.121693516203 277.116031847624 277.122729031135 437.0445 422.372 439.513 26 25 74256 87205.9588235297 81519.4407777779 10904.9211764706 320336.257222223 191799.090705882 223571.288888889 125126.584578947 90039.3729 83096.3680000001 85620.872117647 87186.6408421052 78000.8380000002 106040.524444444 74474.5213888889 94502.5752631579 90016.4994000002 307363.105555555 183353.266666667 185794.792944445 137006.889411765 58172.6752499999 57470.5935555556 4457.91217647057 20461.7164884868 5842.26062499999 26810.1047291667 133 1 213 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M277T456 19.9084432107483 6.36103024138935e-06 0.00216450216450216 9.38161691907938e-05 0.00565386624040257 1 1 1 1.75007245024278 Sc:Vv 0.224004525230907 0.0300576675298462 up 4890 M277T456 277.138926858452 277.137773191218 277.144860520614 456.076 452.012 467.594 29 26 339676 16219.9815555556 15825.1136842105 15130.9561904762 66461.448969697 14502.3237894737 40669.9969130434 141121.431578947 128086.650666667 141166.268526316 147646.035631579 144714.547368421 119028.84 95393.1459999998 197157.48 9735.5715789474 18965.0131578947 19097.5394285714 10430.8395882353 32318.1683684211 14526.2161052632 1338266.65768421 584681.36181818 449099.3792 562519.894999999 460585.257888889 612664.890399999 [377][M]+ 80 10 564 TRUE FALSE 1 score{0.9797}adduct{(M+H)+}name{L-Saccharopine}labid{L0155} 1 score{0.9786}adduct{(M+H)+}name{L-Saccharopine}labid{L0155} 1 1 L-Saccharopine HMDB00279 Organic acids and derivatives C00449 997-68-2 160556 0 - - 3 Trimethylenetetraurea;N6-(L-1,3-Dicarboxypropyl)-L-lysine;Proacacipetalin C06386;C00449;C08338
M277T615 0.170296900305202 9.38618344936104e-07 0.00216450216450216 2.70473918662102e-05 0.00565386624040257 1 1 1 1.25732341067115 Sc:Vv 0.32405079314603 0.00979381164320709 down 4865 M277T615 276.994147571972 276.993026029302 276.994710963332 615.042 610.799 619.024 21 21 591 3221.50828571428 2790.823125 3180.58666666668 5292.25548484848 4345.27470967742 2329.13333333333 2576.53958823529 3493.62440983607 4515.33577464789 5386.91640816326 5150.97744827588 4915.38215384617 5873.1767894737 7577.92329787233 4975.71885365853 6708.81839285714 2087.62517857142 3058.06641509434 3609.02553846155 2134.23745161291 1226.66154545454 956.669260297503 1185.55097961426 1245.56258352179 765.09802532196 1043.05023193359 225 1 7 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fluoroimide C18551
M278T304 0.0455087292346816 1.05667113021123e-05 0.00216450216450216 0.000129006048576255 0.00565386624040257 1 1 1 1.70356170739004 Sc:Vv 0.684364255312242 2.85159466734552e-07 down 4904 M278T304 278.036384359543 278.031552195528 278.044710925809 304.142 299.253 319.496 21 17 12986 15203.146 10602.7923431396 13001.3030941612 7834.15799999998 17865.7502083333 13996.07375 31930.8470999999 28551.6729473684 5298.30482352941 10944.969523112 10260.1834818522 1733.116 20678.767 13353.5860714286 43162.9666666667 65477.7666666666 16748.1098400298 16905.8032 37670.4016799999 5718.38300000001 9211.08598981585 3008.98079681396 4684.27853393555 12540.0216666667 3856.42666044689 8815.73454545455 50 2 162 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Clomazone;Albendazole-2-aminosulfone C11095;C16627
M278T319 9.01013923909631 0.00231341303390481 0.00432900432900433 0.00639069479314352 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.32336238975257 Sc:Vv 0.58040196679472 0.156751498446851 up 4907 M278T319 278.063545254875 278.053642968676 278.066305990455 319.149 295.4 322.956 14 13 4784 6586.19392857145 5173.05847058822 19943.4621422177 4201.80412500001 6005.46333333334 5598.49199999997 18540.0722083333 12209.2631538461 9872.60708571429 29505.7986158288 27446.7351259978 22670.484856647 7669.16750000002 3816.95285714287 4141.96855172414 23180.8241688121 25710.0435273544 16805.111796986 28161.296081543 20401.5751050866 4355.66475 4723.26782608696 18068.7577554454 29271.5698736282 18853.3885418436 7074.39391304349 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 31 N-δ-(phosphonoacetyl)-L-ornithine;L-erythro-7,8-dihydrobiopterin;α-D-mannose 1-phosphate;β-D-fructofuranose 1-phosphate;aldehydo-D-allose 6-phosphate;D-allulose 6-phosphate;β-D-glucopyranose 1-phosphate;α-D-glucose 6-phosphate;D-tagatofuranose 6-phosphate;α-D-glucopyranose 1-phosphate;1D-myo-inositol 6-monophosphate;1D-myo-inositol 2-monophosphate;1D-myo-inositol 4-monophosphate;2-deoxy-6-phospho-D-gluconate;β-L-galactose 1-phosphate;1D-myo-inositol 5-monophosphate;α-D-mannopyranose 6-phosphate;1D-myo-inositol 3-monophosphate;α-D-galactose 6-phosphate;β-D-galactose 6-phosphate;β-D-glucose 6-phosphate;1D-myo-inositol 1-monophosphate;β-L-gulose 1-phosphate;D-hexose 6-phosphate;β-D-mannopyranose 6-phosphate;β-D-fructofuranose 6-phosphate;α-D-galactose 1-phosphate;hexulose 6-phosphate;1,3,6,7-tetrahydroxyxanthone;1,3,5,8-tetrahydroxyxanthone;1,3,5,6-tetrahydroxyxanthone N-DELTA-PHOSPHONOACETYL-L-ORNITHINE;CPD-14202;MANNOSE-1P;FRU1P;D-ALLOSE-6-PHOSPHATE;D-ALLULOSE-6-PHOSPHATE;CPD-448;ALPHA-GLC-6-P;TAGATOSE-6-PHOSPHATE;GLC-1-P;CPD-6702;CPD-6746;D-MYO-INOSITOL-4-PHOSPHATE;CPD-19599;CPDQT-4;CPD-6701;MANNOSE-6P;1-L-MYO-INOSITOL-1-P;CPD-1241;CPD-15712;GLC-6-P;D-MYO-INOSITOL-1-MONOPHOSPHATE;CPD4FS-5;D-HEXOSE-6-PHOSPHATE;CPD-15711;FRUCTOSE-6P;GALACTOSE-1P;CPD-26;CPD-6884;CPD-6885;CPD-6886 44 Pyrimidine;Dihydrobiopterin;7,8-Dihydrobiopterin;6-Lactoyl-5,6,7,8-tetrahydropterin;L-threo-7,8-Dihydrobiopterin;D-Fructose;D-Glucose;D-Glucose;D-Mannose;alpha-D-Galactose;D-Mannose;beta-D-Glucose;alpha-D-Glucose;Hexose;D-Fructose;D-Tagatose;D-Galactose;alpha-D-Hexose;beta-D-Glucose;Inositol;Sorbose;D-Allose;D-Hexose;Aldohexose;beta-D-Fructose;D-Galactose;myo-Inositol;D-Hamamelose;(3S,4R)-Ketose;alpha-D-Hexose;alpha-D-Glucose;1D-myo-Inositol;Fructose;beta-D-Fructose;D-arabino-Hex-3-ulose;myo-Inositol;L-Tagatose;L-Gulose;beta-L-Galactose;D-Allulose;Oxydeprofos;Demethylbellidifolin;Norathyriol;Norswertianin C08249;C00268;C02953;C04244;C20263;C00085;C00092;C00103;C00275;C00446;C00636;C00663;C00668;C01002;C01094;C01097;C01113;C01171;C01172;C01177;C02888;C02962;C02965;C03251;C03267;C03384;C03546;C03606;C03654;C03735;C03811;C04006;C05001;C05345;C06019;C06155;C06312;C15924;C15926;C18096;C18984;C10056;C10086;C10088
M278T370 0.0303356420887492 0.000178009107073903 0.00216450216450216 0.000899630503326645 0.00565386624040257 1 1 1 1.91300855403126 Sc:Vv 0.0589247842985106 0.0436414745971854 down 4902 M278T370 277.981977073717 277.97976772033 277.983673751262 369.512 365.468 374.604 24 24 19821 75232.7991724139 25703.052 23203.71144 164120.149285714 135644.937548387 156601.42324138 27043.4283333332 27931.2033333334 24581.739 22973.1143181818 25743.4552173913 23311.575 23980.2102 23611.7402380953 15087.3385384616 14016.1213333333 20985.7142857143 22658.989090909 36066.7920000001 29186.8941 4678.37376923077 4827.13538461537 3018.1218511408 4128.15664285715 3856.77411304821 2584.55637500001 [M+3Na-2H]+ 211.034 3 1 10 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Phosphocreatine C02305
M278T406 8.58293103430205 2.10350741832202e-08 0.00216450216450216 2.87569031595488e-06 0.00565386624040257 1 1 1 1.44669785734348 Sc:Vv 0.130128800275413 0.106413958562549 up 4922 M278T406 278.158475026834 278.150355110899 278.159857635328 406.003 391.878 408.64 20 20 7518 2409.79664611816 2180.93272727272 3334.7836009838 4193.66186666666 3371.38305664062 2835.17454964774 15115.683375 12717.9693 15541.85775 13944.7709090909 17774.3074285715 16159.36 15202.4777272727 17984.9209090909 5762.37882352941 3538.05975 2550.74388888889 1982.55078351056 1920.91657059281 3511.145375 28778.6238709677 34902.5695454545 32062.5271428572 52997.7103448275 40877.0347692308 41143.4221805555 135 1 172 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M278T41_1 0.122237079440273 0.00307273149612074 0.00216450216450216 0.00797309737362427 0.00565386624040257 1 1 1 1.50786160446976 Sc:Vv 0.219494430030344 0.137293062614764 down 4913 M278T41_1 278.085902439231 278.084452029928 278.0922047664 41.448 38.109 61.874 25 21 49580 72206.3025 20402.0397391304 57616.0948148148 34825.700625 100692.505846154 55076.9253888889 35818.8914285714 25636.2131612903 26664.9372 38649.0684081633 28810.7466341463 40600.3002631579 35089.5586335318 20640.32 14125.575 4845.86666666667 5145.781 23588.8364827586 28670.4705319149 14493.7933333333 7417.78670374552 819.328799999999 1190.64 7258.84065726951 9048.10313919612 12709.8408401489 [375][M+2]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 7,8-dihydromonapterin;7,8-dihydroneopterin;1-(β-D ribofuranosyl)nicotinamide;D-glucosamine 1-phosphate;α-D-glucosamine 6-phosphate CPD-11770;DIHYDRO-NEO-PTERIN;NICOTINAMIDE_RIBOSE;GLUCOSAMINE-1P;CPD-13469 5 trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2-;2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine;7,8-Dihydromonapterin;Nicotinamide-beta-riboside;Suprofen C19232;C04874;C21008;C03150;C07320
M278T457_2 14.3180411423302 0.000317224649996676 0.00216450216450216 0.00137776513114552 0.00565386624040257 1 1 1 1.64544213253541 Sc:Vv 0.214762694427611 0.0365237460488821 up 4921 M278T457_2 278.142088692043 278.135384086846 278.149526024325 456.52 452.012 483.495 26 24 51629 648.138599999999 2274.5743 2163.46153846154 4322.3826111111 7608.48823547363 9719.64 23131.2272173912 18851.885 18478.9915000001 20484.8319473684 19113.4285714286 16258.1813333333 14722.0566470588 27716.832 4322.20708414713 2087.37458333333 781.190399999998 2539.188 3850.97993750001 2488.82629411765 179387.557038461 74015.0288461538 58461.216 72283.5306000001 63198.5421764705 72796.4416666664 [377][M+1]+ 80 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-(2'-methylthio)heptylmaleate CPD-19481 2 Dimethametryn;Dipropetryn C18537;C19101
M279T193 0.179545251598465 2.24346753388641e-05 0.00216450216450216 0.000209336887269068 0.00565386624040257 1 1 1 1.37444478407537 Sc:Vv 0.690819968490736 0.137631335817351 down 4935 M279T193 279.038021448724 279.037093852835 279.038734800233 193.262 187.165 195.671 14 13 3759 16966.4172405667 6419.1141147541 6774.22625454545 10474.9749145508 18219.7581634521 31823.9952537313 26651.178375 21926.7914482759 10163.6187692308 6966.1350791685 3998.9508 15683.2982274373 9904.167 2129.25596923828 12867.8228571428 7919.09880719866 12819.6848 9759.3804 14067.1094023606 22787.03203125 4088.38 2896.70895287298 1501.47617564482 2725.80319722494 969.476566090303 2429.06288818359 76 7 197 TRUE TRUE 0 0 1 0 - - - - - - 1 hexanediol 1,6-bisphosphate CPD0-967 2 Dinoseb;Dinoterb C14302;C18671
M279T278 0.187195133282388 0.00514042251383457 0.0151515151515152 0.0120174880682348 0.0286669397548059 0.916666666666667 0.693055555555556 1 1.15294235946374 Sc:Vv 0.930540580762747 0.169448248862488 down 4939 M279T278 279.038191728741 279.035701553923 279.038879994253 278.182 262.563 294.445 31 22 35893 265961.796985294 76676.4861515151 110539.023272727 117228.198333333 17802.7146818182 142792.767652174 321682.791883721 156141.318545455 45913.5799999998 50477.004 62637.0220754716 85790.2491599999 81683.6078260871 14734.082 128291.512 80673.1147500001 90499.4502857143 170900.703734694 174441.417886793 178065.334347826 65515.261918288 18920.0587779857 13249.5528640747 16583.0810526315 3624.34392857143 11301.4124908447 [381][M]+ [M+K]+ 240.075 45 13 197 TRUE FALSE 0 0 1 0 - - - - - - 1 hexanediol 1,6-bisphosphate CPD0-967 2 Dinoseb;Dinoterb C14302;C18671
M279T316 0.364566811286433 0.0147956565101741 0.025974025974026 0.0287667493947604 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.02430292286551 Sc:Vv 0.710861897091826 6.05925242787391e-06 down 4937 M279T316 279.038252422091 279.036034124997 279.047946240132 316.164 302.015 329.942 33 26 26368 135549.496 171623.908763158 80694.9688000002 168167.96972973 280152.626442308 236341.23 355323.92882353 309694.554000001 156689.818857143 64596.084 57752.8423529413 200799.921205882 115982.554888889 39234.4942499999 126965.32 171473.175441176 188922.152352941 149926.672777778 123205.098470588 83818.8723529414 265516.110083334 58612.4252 18458.1565555556 45797.5466666667 20352.598 11157.019047619 25 16 197 TRUE TRUE 0 0 1 0 - - - - - - 1 hexanediol 1,6-bisphosphate CPD0-967 2 Dinoseb;Dinoterb C14302;C18671
M279T324_1 33.6028905552962 8.00611466997813e-05 0.00216450216450216 0.000502183283745865 0.00565386624040257 1 1 1 1.82898988985204 Sc:Vv 1.56365453681223 7.50262003931198e-09 up 4933 M279T324_1 279.014215934842 279.006947423861 279.018091794275 323.551 307.006 326.545 21 19 18388 7022.41944444444 6194.79983333332 3924.47253846153 9787.13431578945 8429.59857142857 7393.76905882352 9448.63476190476 8221.45349999999 6219.89287499999 5817.69 7825.5327777778 73253.1693458557 5023.71480000002 5094.53 9134.34449999999 5536.15175000002 12260.7455454545 7721.39789473684 111384.657821655 11147.0990909091 5091.05146153846 48769.088306427 43607.1451721191 25190.7611490885 49328.681865019 76782.9792785645 [M+K]+ 240.053 [M+H-2H2O]+ 314.019 93 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M279T397 0.157451999546787 3.93542152420957e-05 0.00216450216450216 0.000314967670933505 0.00565386624040257 1 1 1 1.48488591477291 Sc:Vv 0.52624892534327 2.46055541373628e-09 down 4938 M279T397 279.038282925327 279.036862549338 279.039002015526 397.294 394.859 402.818 23 23 11278 68378.2285714286 46068.6203846154 35751.6874074074 40515.6391111111 59964.8757692308 73208.1069999999 86349.2529259259 68780.6057692308 43128.3837999999 30394.9965833332 24633.81075 48343.353625 53341.8895833332 9079.19388916015 59415.2666666666 45046.2935000001 52454.1816 51279.89248 63072.0431 42185.7261538461 23652.4799999999 7340.02133333333 6717.5018181818 6802.41777777774 7339.64627838135 7895.48291015625 [380][M]+ 18 13 24 TRUE TRUE 0 0 1 0 - - - - - - 1 hexanediol 1,6-bisphosphate CPD0-967 2 Dinoseb;Dinoterb C14302;C18671
M279T431 0.0671588394688064 4.64064794862525e-05 0.00216450216450216 0.000347959808239713 0.00565386624040257 1 1 1 1.63764178809044 Sc:Vv 0.131468988337827 4.12765933305058e-09 down 4953 M279T431 279.132939030452 279.125035652364 279.134347069051 430.685 416.926 431.612 35 24 152234 79056.9908823529 368150.206 187046.63517647 122254.007818182 89149.9828823526 66205.1843478259 92451.7603333332 74598.574 70342.7565555557 71868.5174999999 71277.5025 65326.24 67897.6720624999 54025.1912500004 115840.8 53295.5138888889 108857.583333333 50132.7110869564 38195.5933333333 156805.226588236 17890.9904761905 9772.44000000002 7092.22599999998 18785.5229668868 10015.1697857143 12344.4062561035 [385][M]+ 56 3 524 TRUE FALSE 1 score{0.9459}adduct{(M+H)+}name{Pro-Tyr}labid{n01242} 0 1 1 Pro-Tyr - Organic acids and derivatives - - - 2 queuine;α-ribazole QUEUINE;ALPHA-RIBAZOLE 3 alpha-Ribazole;Oxadixyl;Pulcherriminic C05775;C18753;C20515
M280T160 0.268181210332518 0.00270797011251538 0.00216450216450216 0.00720797025420948 0.00565386624040257 1 1 1 1.04149399516008 Sc:Vv 0.203802364679874 0.000767858549051531 down 4992 M280T160 280.263151561979 280.262169351618 280.264002737608 159.779 140.962 181.081 31 25 30983 62273.287888889 77057.2329411765 45624.985 90443.2678426966 39684.8922105262 33370.9178947368 54934.3407894736 48163.1299473684 45442.7895789474 50447.2551935484 48901.3762083333 37815.5043157895 32999.662117647 27984.4768 65150.5469999999 53860.9377777778 37462.5189473684 96845.3415000002 97653.5811666668 81984.5447575757 8634.96683870968 4318.17863464355 21429.4736842105 13922.9658536585 24668.2043478261 13668.9304347826 [M+H-H20]+ 297.268 [M+H-2H2O]+ 315.278 33 12 550 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 3-Ketosphingosine;Cassine;Spiroxamine C06121;C10136;C11124
M280T179 17.2526687869551 1.92906915823958e-06 0.00216450216450216 4.31179963753285e-05 0.00565386624040257 1 1 1 1.63535623905701 Sc:Vv 0.505147936588907 5.79746895964488e-08 up 4987 M280T179 280.172558795692 280.16244819958 280.174272008564 179.1735 157.272 189.499 24 21 3104 1687.2891 3859.60663553874 5547.36785888672 1429.57266666667 3734.94 2312.73646153846 2634.73964285714 7872.25777777778 3958.14085714286 5066.18909090911 7738.27025 5056.80947368421 662.501999999999 5139.67310344828 6655.39887564523 23598.5407777778 4481.31171428572 2920.8261754653 4131.17026977539 4643.94352941176 7737.63342857143 7279.70870967742 8658.16139999999 6219.24388235294 13369.9557894737 9193.49869565217 [387][M+1]+ 107 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Tiocarbazil;Streptidine C18898;C00837
M280T278 0.093549723881545 0.000208679019127118 0.00216450216450216 0.00101214489598908 0.00565386624040257 1 1 1 1.66183618228489 Sc:Vv 0.773571036846527 0.278113761192039 down 4968 M280T278 280.041760786706 280.040350560735 280.047055968763 277.703 276.409 279.685 17 17 4823 24313.861 8949.47005353655 17685.9458823529 13233.1068947369 18809.3791666666 17152.83375 25032.8447500001 23093.2053571428 4894.89453846154 8308.55382504671 4292.31483870967 7708.61866666667 10847.3456363637 2428.31400000001 20987.9823243243 11495.1432608696 14004.9709615385 17085.1467163086 16128.612 21385.6232727272 7116.80810016134 3208.01883178711 902.669547752098 3173.78628070538 546.378767747145 1950.43374501104 [381][M+1]+ 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Demeton-S-methylsulphon C18979
M280T279 0.0489893417442652 2.30111345165e-05 0.00216450216450216 0.000212690179646612 0.00565386624040257 1 1 1 1.7827967917478 Sc:Vv 0.533544476324738 0.104600524126525 down 4973 M280T279 280.080397227962 280.078417209991 280.083815066525 279.177 273.583 280.608 16 16 47564 35684.0885714286 50147.7086235495 154136.699166667 26083.0095825195 65633.5728 21049.8831578947 30820.755 21828.228 10276.8414 12001.254117647 10374.696631579 10611.9727 12336.62375 6348.01861213235 6215.71233333333 6360.23587754193 5273.41999999999 17172.300037037 4155.767578125 12890.8 8952.61167399088 4698.16599731445 1551.21953235973 2385.57839999998 1815.43469238281 4585.04491063168 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 6 L-erythro-5,6,7,8-tetrahydrobiopterin;galactitol 1-phosphate;D-sorbitol 6-phosphate;D-mannitol 1-phosphate;O-phospho-L-tyrosine;petivericin CPD-14053;GALACTITOL-1-PHOSPHATE;D-SORBITOL-6-P;MANNITOL-1P;CPD-3728;CPD-12487 8 Tetrahydrobiopterin;L-threo-Tetrahydrobiopterin;D-Mannitol;Sorbitol;Alditol;Galactitol;Maclurin;2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate C00272;C20264;C00644;C01096;C02810;C06311;C09951;C16264
M280T297 0.233699186182606 2.73432795122888e-05 0.00216450216450216 0.000241892353066952 0.00565386624040257 1 1 1 1.11806858073917 Sc:Vv 0.775072782319825 0.124541877824079 down 4967 M280T297 280.024892570348 280.01837202989 280.026894051676 297.387 295.406 308.815 17 16 8033 13728.3067720853 16066.0423076924 13861.7325 6729.69454545455 21384.4326923077 11689.3277647059 27829.4729285714 23061.5845833332 11551.4308 9119.41555555553 5159.355 6371.33474999998 5225.72342857141 3184.27020263672 7827.69663649339 3430.82215384617 2861.99463636363 26859.8249999999 6865.98397572835 13982.821 6941.18328857422 3231.55946232722 2373.59028843471 3389.80424147386 2724.62506539481 3055.51528930664 [M+K]+ 241.059 53 1 14 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 N-(2,3-Dihydroxybenzoyl)-L-serine C04204
M280T298 0.145603446063485 0.003971404418317 0.00216450216450216 0.00979069023823714 0.00565386624040257 1 1 1 1.17428005483958 Sc:Vv 0.50780902681009 0.107592488555033 down 4976 M280T298 280.081057660672 280.079416198644 280.088274950225 297.9385 289.677 317.953 26 22 21298 27996.5550967742 96633.2323636362 116492.159216309 72762.7661904761 140850.730695652 28432.1906842105 48289.7097619046 36488.9530434784 17286.6607333334 19553.1872222221 13756.5999999999 26842.1931 23281.3868275862 8794.16476 6903.4654 14309.6897560976 9971.13933333333 29301.2047619048 14299.5721893311 18213.300078172 14553.9862380952 9723.61277777778 20599.6704375 19050.582623291 12985.9405 9962.22187500001 [389][M]2+ 53 7 108 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M280T391 5.45976518907391 7.29614600776808e-06 0.00216450216450216 0.000101998559587788 0.00565386624040257 1 1 1 1.26148046883185 Sc:Vv 0.174736818136193 0.172482298578769 up 4962 M280T391 279.962239184074 279.960715021541 279.964178776671 390.921 387.518 392.586 13 13 11278 5146.0187119704 3321.34683445522 2791.01411873954 4258.5924421038 6164.75094839243 4703.6429007394 9208.36085714284 8558.24538461544 6702.59807142855 9453.93450000004 9884.62307142859 8197.86666666669 6321.59230769232 10294.9636363636 4175.8361346905 6070.73563561073 2160.48843383789 3398.0058969351 3247.20718819754 2920.72086275541 28425.2222222222 46833.3 20274.4142857143 49164.798 20285.1543478261 27049.1394444444 [M+K]+ 240.998 95 1 51 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fosthietan C18999
M280T454 5.26911585705938 1.85672723203074e-05 0.00216450216450216 0.000185768465216374 0.00565386624040257 1 1 1 1.32553627138031 Sc:Vv 0.0806640249595648 0.0539332660473615 up 4978 M280T454 280.102159179315 280.100981062175 280.103150883153 453.732 451.429 464.229 27 25 24442 8407.6550116288 10618.5462727272 11578.4139512195 17770.7823 8793.98388000001 6855.70648275863 38718.0213333333 43706.15775 39500.4662857142 40519.4884000001 34674.108 35349.3709523811 35656.7638095238 40807.6491578947 9733.6029 12581.3205 19965.2139130435 15768.1253333333 17947.02365 19370.9133333333 36173.7176470587 75093.0457894736 72651.0273684213 109689.778947369 84628.5603750002 91776.9410526316 [M+Na]+ 257.11 29 12 152 TRUE FALSE 0 0 1 0 - - - - - - 1 4α-hydroxy-tetrahydrobiopterin CPD-5881 2 4a-Hydroxytetrahydrobiopterin;5,6,7,8-Tetrahydromonapterin C15522;C21007
M280T54 0.117644000504682 0.0128579824309397 0.00432900432900433 0.0256309425975853 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.17496933657937 Sc:Vv 0.119841515028036 1.18434865518178e-07 down 4972 M280T54 280.066582238173 280.064350005209 280.067984793878 54.4855 37.52 61.991 20 20 6151 4433.33625 29918.6705714286 4054.95153846154 43575.8786206896 34767.6091304348 30366.44 15726.6082105263 14777.0057142857 14652.3975 12234.456 10681.9418666667 13299.25895 13996 15313.8361904762 6069.98541176471 1320.033 2079.54406896552 14377.3671612903 4084.07555555556 5616.41142857143 5074.11631530762 5404.0256060432 5906.83904400994 3668.58763071696 5594.13349660238 5532.91446344476 24 1 244 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Cidofovir;6-Chloro-3,5-diaminopyrazine-3-carboxamide C06909;C13753
M281T155 0.257243409525438 2.27381434572468e-06 0.00216450216450216 4.79950363782497e-05 0.00565386624040257 1 1 1 1.24343982803588 Sc:Vv 0.167231925301026 0.128851336808946 down 5023 M281T155 281.148991121255 281.146962150439 281.150413970432 154.6545 147.548 167.452 26 26 6742 29601.9554166667 26805.2463529412 37204.7734615385 37015.7303076923 33709.8099130434 55367.6109 26072.8067272727 35219.0046 29467.0251724138 23178.3735652174 30645.29771875 20935.692 23727.2170869565 25430.6973333333 14731.8747826087 12998.3301621622 16539.8514285714 18811.1 11770.7972413793 16838.7744545454 15408.8290909091 10789.7603571429 7892.96538888888 14602.0727272727 13625.05 11303.9944444444 117 1 70 TRUE FALSE 1 score{0.9999}adduct{(2M+Na)+}name{.beta.-Homoproline}labid{n00229} 0 1 1 .beta.-Homoproline HMDB29444 Organoheterocyclic compounds - - 123784 1 3-oxo-myristate CPD-14242 2 Cicutoxin;Enanthotoxin C08402;C20044
M281T160 0.151743791436632 0.00284909996599793 0.00216450216450216 0.00750714215603711 0.00565386624040257 1 1 1 1.36882815478679 Sc:Vv 0.231050702898274 0.0740223522168456 down 5034 M281T160 281.266466786979 281.264310957264 281.268409498648 160.096 146.796 163.955 22 21 6893 18678.4501363636 10905.2263157895 25673.9173220339 11227.3121428571 10088.5378461539 9779.69199999999 10686.1164285714 12415.1793333333 10254.2626666667 12766.7226666667 10301.5254 7746.24262499997 6505.8675 7259.00414285714 14045.0053333333 12194.2289333333 10687.8382826087 22855.8978421053 22861.7034827586 15207.5484705882 430.927906036377 930.286421034071 4209.6081000434 394.271025848389 3535.37857142857 2633.6275906033 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M281T168 6.22155309232763 0.00115003100501051 0.00865800865800866 0.00369929261994761 0.0176845392272772 0.944444444444444 0.804166666666667 1 1.29811390452038 Sc:Vv 0.538301764849565 3.56538631476477e-07 up 5031 M281T168 281.221185987159 281.217617666162 281.224137933153 167.772 149.852 172.969 20 19 2392 1763.809875 7301.67291708554 2950.47529411765 4554.67499999999 3821.74444444444 4018.44705882352 4730.44114285713 5743.66703571429 3846.33863636363 1734.0984 3625.86 8515.66163974338 2280.22166666667 2400.28977777777 3940.67246666667 7447.5578918457 6358.9899597168 6281.06818181818 4410.1568 3768.76571428571 10292.464405733 10980.8772337172 3938.35882352941 6802.37643073587 2444.57846153846 1808.10000000001 [M+Na]+ 258.23 9 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M281T273 0.03966955093214 9.3612096624192e-07 0.00216450216450216 2.70473918662102e-05 0.00565386624040257 1 1 1 1.91749487767711 Sc:Vv 0.416968443477056 3.66957303152264e-08 down 5011 M281T273 281.070460062946 281.068334765727 281.07103251518 273.355 260.302 277.157 33 24 66434 331616.126608695 342323.797043478 374860.170391304 205422.382083333 309198.367272727 567352.203 206450.60436 243367.37736 158923.488521739 206206.364363637 177162.910363636 140308.887434783 302012.263896104 38772.3636363637 184123.2492 275340.880305085 286167.573521739 531428.696957143 583854.907894737 383123.95 101658.84375 38689.6802105263 17465.7481481481 15939.3248029436 5805.57650052584 6445.83499999999 [392][M]2+ 15 1 217 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M281T302 0.15522272011111 1.17626530792896e-05 0.00216450216450216 0.000138155356896311 0.00565386624040257 1 1 1 1.41164451214959 Sc:Vv 0.190494973297823 0.141084371131447 down 5015 M281T302 281.110249974483 281.108538472154 281.111090246017 302.0625 299.551 304.725 26 26 29390 54742.2322105263 130308.5782 118599.421909091 138391.6044 89378.1515555555 111019.622 53519.1696000001 44692.5436666668 51873.5338235294 67437.8362131147 43010.8885333333 66741.3247058823 70481.4162000001 59062.2 71261.0450999998 70417.3818947368 93514.0348421051 82525.3638888891 80498.8151578948 68155.8375294117 24750.5968421053 19240.2127272727 20794.4125 24700.9964999999 39655.2153684211 18119.4938461538 17 15 193 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M281T315_1 0.290059836875493 0.00076058687753528 0.00216450216450216 0.00269019853164329 0.00565386624040257 1 1 1 1.03799043909557 Sc:Vv 0.365236577831917 0.216398663743769 down 5008 M281T315_1 281.045112220426 281.037470641783 281.048976180723 315.21 301.735 318.918 26 23 8650 18032.7090555555 17295.8805882353 17961.2027027027 44333.0419512195 25718.6817647059 31875.4691904763 46850.3617674418 33333.217875 17281.4377419355 29690.2682037037 14050.829375 27872.063255814 38710.6069024391 22214.8716923077 53675.9158353806 12729.0492 11034.68125 39293.108 38935.2651851852 13581.7875 16055.2080000001 20841.3566894531 7273.788 15546.3552941176 16815.4426010594 23266.1042769231 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Lumichrome C01727
M281T315_2 0.267933484350571 0.00805268222893676 0.00432900432900433 0.0174061738955522 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.07872186641884 Sc:Vv 0.54494495856791 5.76031267758211e-08 down 5010 M281T315_2 281.070365556196 281.069499762741 281.070993126722 314.514 296.632 321.365 41 26 96285 576694.514521739 964477.495575 332193.256249999 466568.511499999 658483.051 501134.119052633 520114.287333333 556522.562157894 385347.418421053 263160.889999999 207804.618352941 679489.14 345063.57105263 43647.6641999998 481892.923545454 497801.369241379 851076.7525 870482.717045454 276004.637133333 650649.087 408126.121105262 229602.133478261 23076.6476190477 73625.1442105264 32927.0916857143 47651.9694285714 [391][M]2+ 36 3 217 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M281T333 0.22668063664444 5.72458022475784e-05 0.00216450216450216 0.000400142031524839 0.00565386624040257 1 1 1 1.22422817034982 Sc:Vv 0.194923902947432 0.172550563880952 down 5000 M281T333 280.92166025539 280.919712415315 280.92408884244 332.919 324.804 350.065 35 26 9545 36724.6057894737 40551.13184375 42288.79724 28357.9352 61294.5178260869 19931.97375 36769.4674117647 33883.6888648648 29330.2004545454 20533.6866666667 30195.2940624999 28401.3816969696 19830.4104444445 27323.6655357142 18028.997 18221.0905263159 27928.239319149 26187.1287878788 6917.17499999998 31385.7321428571 8930.72399999999 13464.3065263158 9259.19209090912 10816.893 8708.79960000001 8904.31578947367 [378][M+2]+ 78 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Dixanthogen C19120
M281T34 7.37525950109937 0.000509379203915465 0.00432900432900433 0.00197209520392556 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.3687954904541 Sc:Vv 0.186346573145391 0.155220776173852 up 5033 M281T34 281.246678969487 281.245926069953 281.24797621544 34.432 32.874 37.46 26 26 66098 7544.235 49951.132173913 6030.235 17507.9704090909 15545.22 24630.062047619 35363.8014545454 22210.7186363636 22697.0193181818 21386.6826086957 20782.476 23263.3632352941 20707.7431428571 23253.8522105263 134878.517272727 44507.5672533333 48172.8 83828.02 94219.5069565218 16888.0669565217 69998.124 163787.478666667 309084.048666667 178632.868761905 246764.487619048 223598.457818182 34 6 247 TRUE FALSE 1 score{0.8603}adduct{(M+H)+}name{Linoleic acid}labid{L0126} 0 1 1 Linoleic acid HMDB00673 Lipids and lipid-like molecules C01595 60-33-3 5280450 3 linoleate;(9Z,12E)-octadecadienoate;1,16-hexadecane-diol LINOLEIC_ACID;CPD-8203;CPD-17642 5 Linoleate;9-cis,11-trans-Octadecadienoate;Chaulmoogric;Malvalic;Stearolic C01595;C04056;C08282;C08321;C08459
M281T647 0.177609022921882 0.0053553089508445 0.00216450216450216 0.0124205341413991 0.00565386624040257 1 1 1 1.10313198697632 Sc:Vv 0.366019430039632 3.99053825690945e-08 down 5036 M281T647 281.266026808909 281.265482655638 281.266983817375 646.786 637.217 660.778 27 15 603 7298.10514285713 1680.96634347098 1757.72647476196 1852.6557820638 1775.08747414982 1783.89474283854 1866.90714285712 2555.45400000001 1683.02151489258 1732.50042105262 1574.39379882812 465.026749999993 2421.6845 1437.92534179688 2989.69391304344 1472.27047058823 1797.9986000061 1819.36017204733 1868.50045000001 1856.59380744485 5536.47499999999 1285.86933333333 1736.52166666666 1581.76780000002 1612.21333333334 2911.2061764706 [390][M+1]+ 173 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M281T82 0.247712286648661 0.00311348668825811 0.00216450216450216 0.00806460960428523 0.00565386624040257 1 1 1 1.25690723589579 Sc:Vv 0.207756146192268 0.158827396261753 down 5020 M281T82 281.106275427321 281.105332115973 281.113769839973 81.775 71.393 85.896 23 23 10740 99320.5421052632 90652.6505980392 115159.577373134 111738.833651163 121661.762650943 125444.378571429 92046.4784285715 111726.330181818 57759.8811724138 67764.4360714286 77080.8076923077 66315.0413333333 68717.922275862 78296.0734883721 87289.451882353 63181.9294285714 100305.188925926 92488.2855 48762.6881923077 135811.257714286 81652.9597207992 81343.4804534912 14080.6847368421 26692.5188337054 13982.2375384615 24920.0049555556 109 6 222 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Selagine;Gemcitabine C09897;C07650
M282T202 4.27124908542665 9.52795143184993e-06 0.00216450216450216 0.000120711341577866 0.00565386624040257 1 1 1 1.26777105825719 Sc:Vv 0.238037334985289 9.37834787999403e-09 up 5060 M282T202 282.153610888599 282.151013973587 282.154654564084 202.386 196.056 219.662 17 16 2840 7371.24831875888 2462.650625 7099.82868347168 6255.88305954706 5692.81961568197 6259.53782894737 7676.37428571428 7185.035 6011.56224999999 6889.25466666666 8250.3719245283 9428.02606666667 4556.17714285716 4844.4196 5675.17023990029 6781.23551724138 5678.19854736328 5711.36258737665 4948.05572150735 7135.79503109581 17065.7696 17670.7707692307 11880.909 7750.98734999999 15110.6051363636 12205.4132 [M+Na]+ 259.158 99 1 119 TRUE FALSE 0 0 1 0 - - - - - - 1 2-heptyl-3-hydroxy-4(1H)-quinolone CPD-12838 5 Pyrithiamine;2-Heptyl-4-hydroxyquinoline-N-oxide;Propranolol;R;2-Heptyl-3-hydroxy-quinolone C21111;C04284;C07407;C11193;C11848
M282T253 8.97497248156126 5.0017353544962e-05 0.00216450216450216 0.000366388801014404 0.00565386624040257 1 1 1 1.52912466256875 Sc:Vv 0.572220429200047 0.115459250097239 up 5047 M282T253 282.047872639216 282.04740473633 282.049266906256 253.256 240.59 254.53 27 26 126118 14865.4998333333 18469.6915 34083.91875 62419.6418367347 52312.1563636363 38176.2692727273 10191.6201333333 126284.018590909 131257.507619048 152963.249951219 154446.3265 141640.04 102550.486190476 290424.512190476 43866.8860869566 52087.1124999999 52976.6599999999 57582.9029999999 37873.8054545454 31876.9004347826 102863.52 558570.587142857 360844.779130435 592539.095714285 490111.276 529883.980714286 [394][M]+ [M+K]+ 243.089 52 16 126 TRUE FALSE 0 0 1 0 - - - - - - 1 cytidine CYTIDINE 5 p-Nitrophenyl-O-ethyl;Cloethocarb;Cytidine;Cytosine;gamma-Glutamyl-beta-cyanoalanine C13048;C18951;C00475;C02961;C05711
M282T262 0.156045144828637 3.32989734731038e-05 0.00216450216450216 0.000281045248473282 0.00565386624040257 1 1 1 1.43998699588252 Sc:Vv 0.6960527665001 0.0637822838619886 down 5049 M282T262 282.086702829798 282.086315204261 282.087188192587 262.466 260.523 263.529 16 16 21699 116816.835714285 34586.7786990079 29854.132 67939.6871666665 79466.3108571427 104208.596 32621.4097000001 24792.0977117365 26416.0503703704 23380.6579812368 22060.8242893219 75999.2357391305 100375.00096061 94967.39172 104555.887826087 48975.06875 23391.2376418341 84850.8466666668 105424.456 39268.2023620605 24935.3739624023 19675.7848452055 20724.9322635816 56962.6261851852 27419.4122727272 56239.76 59 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Nitrazepam;Ofurace;Ipazine;Lemobiline C07487;C18800;C19103;C10705
M282T275 0.14756956892519 0.0023119560583719 0.00216450216450216 0.00638817094671644 0.00565386624040257 1 1 1 1.45440018645304 Sc:Vv 0.325912389691032 6.57167208937713e-09 down 5039 M282T275 281.572227719184 281.570950405019 281.572921449592 274.879 270.167 277.157 17 17 16428 70754.2194545453 77216.0339999997 84920.7878181817 46283.7676190476 73172.9127272727 44712.0308503651 45058.2463181819 43182.69248498 39576.8355714286 43064.5905454546 44875.0349999999 38208.0676249999 30895.3082567298 8879.19123906675 35533.0205217391 40807.4459999999 75177.0308809525 61781.7100000001 57820.7853913044 89176.0427999999 26575.5183372498 8153.82643479567 1789.204 3186.56072528546 561.148857421875 2993.46559260442 [392][M+1]2+ 15 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M282T277 0.0751309905631581 4.9869943711796e-05 0.00216450216450216 0.000365536738291513 0.00565386624040257 1 1 1 1.73213451104632 Sc:Vv 0.731487723041341 3.66528250033845e-09 down 5051 M282T277 282.086920261589 282.085791866871 282.087538389661 277.216 273.86 278.613 19 19 36183 240360.907080001 64773.3504166667 104507.947826087 121795.529636364 168429.883695653 139008.868857143 52436.67 28894.5318457031 27856.0220898437 33029.7014347825 39337.3763636364 81303.1635833332 111206.651666667 158975.523 146603.08628 93312.4114285713 45422.8927058824 137726.665391304 128287.942391304 130525.371428571 25195.4174880981 19784.62975 8886.4693874783 49570.3877955845 15381.6293402778 56993.3973913044 [395][M]2+ 45 1 243 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M282T278 0.0697727060889999 0.000239572414131788 0.00216450216450216 0.00112038698207933 0.00565386624040257 1 1 1 1.80577400301786 Sc:Vv 0.790327683309661 0.121552965761941 down 5044 M282T278 282.012680374441 282.007833410468 282.013618246407 277.68 262.735 279.254 22 19 11961 75542.4559999999 44670.7642857145 48422.307 39810.9269500001 60368.4147391305 47782.4900434783 80999.1902857144 47380.6789666666 15669.4521550718 16876.6586666667 13469.34355 26496.833 28893.9294000001 7452.57431030273 43124.9141304347 29243.6434285714 21774.2315294118 55619.3046818183 50699.4757499999 48988.7142857142 19694.6795641028 3588.52384765625 1339.06000000001 5289.64380117563 1267.27052124023 3325.45771408081 [M+K]+ 243.048 45 8 53 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M282T297 0.0644615743234643 0.000140306254365912 0.00216450216450216 0.000760175406718904 0.00565386624040257 1 1 1 1.77772747892265 Sc:Vv 0.870739350742887 4.3538008110073e-08 down 5043 M282T297 282.012806043353 282.012220510248 282.013548454502 296.7855 294.732 300.047 18 18 14673 71951.0049583334 46487.1789473685 40077.3886528015 52947.8349230769 78071.2732799999 66961.0999230768 104746.093565217 78448.1148888891 30804.028 19282.1520526316 12966.5623406304 53018.3527058821 144101.908428572 6874.21912698185 24808.8823529412 24401.836875 31372.9106470588 49293.3649999999 59372.286235294 33232.5615384616 77319.2754705883 6805.28505706787 5523.96969774034 6930.78829193115 4872.70819769965 8218.70431518555 53 13 25 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 2-Amino-1,5-anhydro-2-deoxyglucitol C21416
M282T316 0.134106753026725 0.00413995867650519 0.00216450216450216 0.0101339775472978 0.00565386624040257 1 1 1 1.5952213104238 Sc:Vv 0.571195881584364 1.78911019432076e-08 down 5038 M282T316 281.572236214443 281.571267783855 281.576239559924 315.922 297.309 320.935 38 24 20846 115251.526666667 126510.150000001 68942.5137499999 105852.694210526 139523.090526316 114349.588105263 207609.460885714 197640.500923077 138835.914171429 68888.3008333334 46950.7975 102843.721904762 137282.968542857 22373.1378947368 105966.671785714 97708.34368 181654.108571428 190258.848 110183.201052631 86757.9844444444 147540.827777778 43844.5652857143 2235.83661684783 27520.6744615385 4306.41049957275 3161.89923076923 [391][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M282T324 0.319026940501257 0.0120609687092009 0.00432900432900433 0.0242851188755052 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.1324001195341 Sc:Vv 0.076874270724952 0.0377116703637237 down 5041 M282T324 282.013490253545 282.012485207976 282.014037702283 324.207 317.892 327.925 25 25 97074 212347.3338 221108.58 261021.727050001 159351.753789473 180316.616666667 197809.2375 228250.243722221 231237.776000001 203713.489222222 215536.166666667 204027.64525 178879.730555556 196618.671111111 183410.270588235 155217.491647059 99442.663333333 149853.873333334 153007.587222222 108288.6 157729.478823529 236436.376416667 82116.3970588235 43905.4695000002 12675.4760398865 86320.3492307694 45687.63 [393][M]+ [M+NH4]+ 263.985 93 2 35 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-Amino-1,5-anhydro-2-deoxyglucitol C21416
M282T340 0.128221313092169 0.00153275648476517 0.00216450216450216 0.00460815676891902 0.00565386624040257 1 1 1 1.23009199762274 Sc:Vv 0.182492590222311 0.163184807921853 down 5040 M282T340 281.894328944391 281.890907909067 281.896029837109 340.076 337.032 343.763 20 20 2987 845.61399999999 1572.5029 1756.188 5177.13617647062 7699.66892307695 4495.83363157894 2779.76666666667 3684.45 3924.8685 4691.69400000002 3080.76299999998 4645.91590909089 3779.13461538462 3877.6367 4694.15333333333 3993.56987499999 2131.13076923077 6386.47352941177 2079.25333333333 4315.05391304348 692.48086270419 261.417879544772 805.853743119673 1024.7382923473 395.496326793324 513.765335083008 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M282T388 0.198701302795324 1.53108990200696e-05 0.00216450216450216 0.000164242919506349 0.00565386624040257 1 1 1 1.29718775858451 Sc:Vv 0.35061138518271 0.0821284930572536 down 5056 M282T388 282.11765988931 282.112994340647 282.118744950323 387.583 377.983 388.728 21 21 9325 47626.0555555555 13917.6273157895 35883.7400000001 38100.1484000001 36447.7 37706.7663157896 28127.0589230769 20931.5048888889 12416.9099473684 11425.2143571429 13647.5695 13229.89875 14294.7873157895 11401.025 10036.418 14403.06 11851.125 18742.5641052632 14863.1755714286 33719.9095348837 10683.299668256 9802.22332763672 9681.97221464269 10549.0206253052 5627.54062500002 10180.6025729709 [M+H]+ 281.108 73 5 173 TRUE FALSE 2 score{0.964}adduct{(2M+NH4)+}name{Glutaric acid}labid{S0163};score{0.9515}adduct{(2M+NH4)+}name{Ethylmalonic acid}labid{S0179} 0 1 2 Glutaric acid;Ethylmalonic acid HMDB00661;HMDB00622 Organic acids and derivatives;Lipids and lipid-like molecules C00489;- 110-94-1;601-75-2 743;11756 0 - - 4 Annolobine;Balsoxine;Oxoassoanine;Michelalbine C09338;C10572;C12236;C16997
M282T416 0.0524811729272998 1.02555554379945e-06 0.00216450216450216 2.85046088535527e-05 0.00565386624040257 1 1 1 1.71321358371349 Sc:Vv 0.106572864290541 0.00923551785609083 down 5052 M282T416 282.100248840225 282.099177400461 282.101165602864 415.8715 412.674 417.278 26 26 385313 1084784.7925 601015.948 1172505.573 510867.000000001 807083.745684213 622124.437421051 466875.82025 566362.333894737 608836.969578947 580924.475625002 602188.845789475 603162.167999999 612537.399894737 638985.560000002 1254931.524 1195343.65611111 1200810.54545454 1103613.55494444 327417.8625 658660.966714286 29882.0194117647 29744.6313478261 47982.1168571429 95220.659368421 70509.4862352941 57762.9699999999 [396][M]+ [M+K]+ 243.135 14 22 1519 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ozagrel C13144
M283T276 0.0653148367948238 6.03992106169972e-05 0.00216450216450216 0.000413578054294721 0.00565386624040257 1 1 1 1.77624580818965 Sc:Vv 0.723768867334823 0.275887810897917 down 5077 M283T276 282.587860215386 282.58635210709 282.589183519065 276.359 261.268 278.613 23 17 14030 86570.8983043479 23400.058 36165.2852631579 43379.3990869565 59745.2289473684 51464.2635238094 20110.9561363636 9621.06789473683 11832.0455245972 12991.3644688924 16162.2921428571 34735.8844090909 42615.4500243902 61547.5751851852 53411.3056666666 30972.1679999999 18906.2626065341 49671.0981818181 50521.9378695651 41445.3170434782 9848.01832116169 7771.77501085069 2656.811953125 21931.3824971517 5619.7322669396 18741.645 [395][M+1]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M283T277 0.375428043994775 0.00540142632583086 0.00865800865800866 0.0125107504556331 0.0176845392272772 0.944444444444444 0.75 1 1.01335904978702 Sc:Vv 0.383504421907177 0.0786426598927254 down 5098 M283T277 283.086515313851 283.085261587405 283.087064688977 277.363 273.241 278.613 14 14 18113 60895.0629473685 21867.3027 37119.1471666667 34357.701 67864.4866956522 29776.0826315789 78559.6125600001 63790.9945513407 31213.7295507812 27622.8297875977 27863.7922363281 50917.6787109375 56587.1637015965 37251.1701851852 41300.6778260869 30056.5139999999 22900.5306 37787.057826087 31362.2800434783 40119.247090909 78317.8193435669 26388.8097601997 11062.3143853082 31878.6496058873 10986.9546531395 18008.2939019608 [395][M+2]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M283T279 0.205793469283322 0.00564577681802042 0.0151515151515152 0.0129770084163179 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.1814553868977 Sc:Vv 0.532160275074191 0.194878685296288 down 5101 M283T279 283.113118255867 283.109808438593 283.114634193731 278.588 272.705 279.697 21 21 10594 49054.009979248 7354.45777777778 33906.3954544067 12632.8516363637 40015.9101664225 6240.88571428575 4430.28242105262 3711.75999999998 5858.93357142856 9216.90526315791 7035.49333333336 11378.7233333333 17598.2161818182 12697.102 16074.9010000001 14908.7123076923 21446.6689147949 7596.335325 7032.68923076924 34720.3640247692 8016.93 5860.68283333334 7994.09623529413 2678.66666666669 5009.30454545454 28006.1390735294 [M+CH3COO+2H]+ 222.088 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 coniferyl acetate;D,L-cyclohexanephosphinothricin CPD-9875;CPD0-1246 5 Apiole;Dillapiole;Diethyl;Diglycidyl;Coniferyl C10429;C10449;C14175;C19228;C20225
M283T29 0.177576625465378 1.02797942960843e-06 0.00216450216450216 2.85046088535527e-05 0.00565386624040257 1 1 1 1.32628367882635 Sc:Vv 0.378435350444116 0.292326214504059 down 5088 M283T29 283.029909331762 283.025490121399 283.030919215149 28.738 25.687 43.057 23 21 6719 20360.9928888889 21582.9427083333 25614.6228947368 23690.97 14003.9957894737 20574.8052631579 9804.84375 8193.36387924194 8271.58709677419 3769.69230769231 8522.66666666667 15508.9775 12096.7571111111 13629.3663157895 18620.3736 27456.9846666667 16177.75 17722.25 16178.4933333333 18781.646 7968.10148653777 9611.521375 6619.64 6930.37254545455 6658.68135209517 7187.06978759766 1 2 88 TRUE FALSE 1 score{0.9731}adduct{(M-2H+3Na)+}name{O-Desmethylnaproxen}labid{n00876} 0 1 1 O-Desmethylnaproxen HMDB13989 - - - 162920 0 - - 0 - -
M283T299 0.148508102577736 0.00651434847816462 0.0151515151515152 0.0146134697687047 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.14671234118028 Sc:Vv 0.606449986563074 7.17807908359102e-08 down 5103 M283T299 283.12316675057 283.116491400449 283.129147382856 299.1075 295.406 312.768 14 13 7518 12060.8840553977 1613.22000000001 11696.4961853027 20949.5616566051 5541.56333333331 8679.87132568359 4231.14545454544 2241.19500000002 7603.80837180398 8502.60800448331 3748.99999999999 2308.54455555556 10211.7936345881 2610.79199999998 8785.30342240767 9966.93376464844 6032.63570000001 2371.2 6872.9429151747 10411.1801176471 8235.02284615384 5597.45224609375 14976.2066666667 5154.48291015625 11947.8752380952 8306.8020324707 114 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 albendazole ALBENDAZOLE 11 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile;Methaphenilene;Verruculotoxin;Anagyrine;Rhombifoline;Sophoramine;Thermospine;Tinctorine;Tsukushinamine;Albendazole;Streptozocin C15084;C11113;C10624;C10750;C10781;C10782;C10789;C10790;C10791;C01779;C07313
M283T312 0.109681377444238 0.00022098607964836 0.00216450216450216 0.00105959760947217 0.00565386624040257 1 1 1 1.53231917139506 Sc:Vv 1.02206412659717 0.13162823156821 down 5075 M283T312 282.537663186878 282.536630990764 282.539201632421 312.28 310.154 318.046 14 14 5691 5344.80006666664 6463.41063636365 2056.92416666667 5617.16550000001 5243.71299999997 12965.3257142857 21510.4653333334 13728.0127826087 3969.16371428571 3142.20740618025 2022.09832763672 3692.06110000001 4142.63589041574 1879.35302734375 6399.53677133413 5865.54670497349 7297.63249999998 5879.12727272731 10413.5563636364 2411.88842857144 2162.96430851863 408.840689522879 479.997985839844 2150.04638671875 824.717119489397 1479.70243835449 [M+Na]+ 259.549 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M283T314 0.133357031231209 0.000279925399754997 0.00216450216450216 0.00125183831301617 0.00565386624040257 1 1 1 1.45189690614292 Sc:Vv 0.444015073775939 5.55594073487929e-08 down 5093 M283T314 283.064230705716 283.054978379191 283.069084266411 313.766 301.152 321.616 31 25 4863 24946.4742962963 16966.8885 13707.5317826087 15413.785 20992.9222222223 32826.7021041667 16286.96 22995.5461052631 23473.4963018868 14777.5428 6922.32157894736 7201.06666666663 15220.569 8849.56916666664 13917.825 12663.4047222222 31484.8652340426 26695.5203703704 20069.1749999999 6467.4492857143 24310.4866666666 12606.8391428571 17049.7664388021 13098.0436363636 2467.80000000001 6898.23827777778 [M+K]+ 244.106 36 1 166 TRUE FALSE 0 0 1 0 - - - - - - 1 diazepinone riboside CPD-15044 0 - -
M283T324_2 0.251322167622257 0.0012698539402547 0.00216450216450216 0.00399616508982186 0.00565386624040257 1 1 1 1.25186568106386 Sc:Vv 0.0831028816055439 3.1139431603396e-09 down 5085 M283T324_2 283.016463609331 283.014811380701 283.018119043554 324.1945 319.192 327.925 24 24 10732 18209.3207142857 18185.1083333332 25992.8837777779 19150.9682857143 17674.7551538462 19663.7503333334 19968.2986666667 20294.0646666667 21158.4701111111 21539.2588888888 19370.4352500001 18868.1500000001 24163.8202000001 20179.4104705882 19298.88365625 12808.1 13575.4164545454 12606.72 7786.73138461535 15760.2075624999 21464.4441666667 10112.9651071429 4643.12500000003 6863.58910300515 8475.01068181819 3015.4460627238 [393][M+1]+ 93 0 0 FALSE FALSE 0 0 1 0 - - - - - - 26 α-D-mannose 1-phosphate;β-D-fructofuranose 1-phosphate;aldehydo-D-allose 6-phosphate;D-allulose 6-phosphate;β-D-glucopyranose 1-phosphate;α-D-glucose 6-phosphate;D-tagatofuranose 6-phosphate;α-D-glucopyranose 1-phosphate;1D-myo-inositol 6-monophosphate;1D-myo-inositol 2-monophosphate;1D-myo-inositol 4-monophosphate;2-deoxy-6-phospho-D-gluconate;β-L-galactose 1-phosphate;1D-myo-inositol 5-monophosphate;α-D-mannopyranose 6-phosphate;1D-myo-inositol 3-monophosphate;α-D-galactose 6-phosphate;β-D-galactose 6-phosphate;β-D-glucose 6-phosphate;1D-myo-inositol 1-monophosphate;β-L-gulose 1-phosphate;D-hexose 6-phosphate;β-D-mannopyranose 6-phosphate;β-D-fructofuranose 6-phosphate;α-D-galactose 1-phosphate;hexulose 6-phosphate MANNOSE-1P;FRU1P;D-ALLOSE-6-PHOSPHATE;D-ALLULOSE-6-PHOSPHATE;CPD-448;ALPHA-GLC-6-P;TAGATOSE-6-PHOSPHATE;GLC-1-P;CPD-6702;CPD-6746;D-MYO-INOSITOL-4-PHOSPHATE;CPD-19599;CPDQT-4;CPD-6701;MANNOSE-6P;1-L-MYO-INOSITOL-1-P;CPD-1241;CPD-15712;GLC-6-P;D-MYO-INOSITOL-1-MONOPHOSPHATE;CPD4FS-5;D-HEXOSE-6-PHOSPHATE;CPD-15711;FRUCTOSE-6P;GALACTOSE-1P;CPD-26 39 Ifosfamide;Cyclophosphamide;D-Fructose;D-Glucose;D-Glucose;D-Mannose;alpha-D-Galactose;D-Mannose;beta-D-Glucose;alpha-D-Glucose;Hexose;D-Fructose;D-Tagatose;D-Galactose;alpha-D-Hexose;beta-D-Glucose;Inositol;Sorbose;D-Allose;D-Hexose;Aldohexose;beta-D-Fructose;D-Galactose;myo-Inositol;D-Hamamelose;(3S,4R)-Ketose;alpha-D-Hexose;alpha-D-Glucose;1D-myo-Inositol;Fructose;beta-D-Fructose;D-arabino-Hex-3-ulose;myo-Inositol;L-Tagatose;L-Gulose;beta-L-Galactose;D-Allulose;Penicillenic;Bropirimine C07047;C07888;C00085;C00092;C00103;C00275;C00446;C00636;C00663;C00668;C01002;C01094;C01097;C01113;C01171;C01172;C01177;C02888;C02962;C02965;C03251;C03267;C03384;C03546;C03606;C03654;C03735;C03811;C04006;C05001;C05345;C06019;C06155;C06312;C15924;C15926;C18096;C11747;C13127
M283T34 6.38321855635701 0.00110345270111767 0.00865800865800866 0.00357489484900537 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.18893011630858 Sc:Vv 0.258618048783523 0.128884786319372 up 5115 M283T34 283.262581868886 283.261267987126 283.263544650304 34.437 32.438 37.46 25 25 56781 32043.5621200562 31977.775875 4967.80972727273 11311.9090909091 9459.98657142857 15178.24 24477.139 14655.6576315789 16103.8763061225 14356.3894736842 13971.4263529412 10034.80165 13270.293 13734.2712857143 98054.271 30147.8823157895 35180.7272727273 52957.5965217391 53816.626 8536.33 41792.0226842105 122661.6622 289237.43052381 130451.7247 201774.571428571 168952.641136364 [M+Na]+ 260.273 34 1 177 TRUE FALSE 2 score{0.8448}adduct{(M+H)+}name{trans-Vaccenic acid}labid{L0393};score{0.829}adduct{(M+H)+}name{Oleic acid}labid{L0123} 0 1 2 trans-Vaccenic acid;Oleic acid HMDB03231;HMDB00207 Lipids and lipid-like molecules;Lipids and lipid-like molecules C08367;C00712 693-72-1;112-80-1 5282761;445639 0 - - 0 - -
M283T353 0.172424712287956 0.00530066364480129 0.00432900432900433 0.0123218926079176 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.12297671948369 Sc:Vv 0.235666108291183 0.0935504606841469 down 5081 M283T353 282.960959332105 282.959469881137 282.96219360771 353.467 347.778 370.24 34 25 7425 21843.8110526316 14651.4685714286 8573.92800000003 52876.3597368421 19330.3949999999 88154.9152380952 13743.01175 15835.57525 11452.8756428572 10699.0133333334 10219.7118571428 15209.4608 17289.4472727272 19064.0641904762 15496.9604347826 6960.00000000002 14467.8625 24487.5493333333 64321.6949213484 21279.8882352941 11330.6947368421 12486.4 9100.72471110026 17851.2514615385 6536.22259090911 12669 49 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M283T375 0.208720047097705 6.79631494060156e-05 0.00216450216450216 0.000448900419981194 0.00565386624040257 1 1 1 1.13502685375543 Sc:Vv 0.145666117511718 0.0273904726907101 down 5090 M283T375 283.039539433396 283.03436821158 283.047149484254 374.511 367.867 392.833 27 24 6835 11114.5689523809 16624.7673333333 23490.0708260869 10325.6037 24958.5438915434 14437.1947777778 11884.652 13306.2185882353 15872.0397 11035.3089473684 10398.868 14197.4596153846 14491.1882352941 12765.8214 37060.2162093023 54507.0127857143 39873.1885714286 20550.8126666667 12586.0855555555 22336.9194857143 6649.86000000001 4071.25586666666 6271.38257142859 7398.9268711635 4529.86857142859 4296.13486666666 [M+Na]+ 260.052 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 D-glucosamine 1-phosphate;α-D-glucosamine 6-phosphate GLUCOSAMINE-1P;CPD-13469 1 Suprofen C07320
M283T380 0.0413715593443707 6.36254838385488e-07 0.00216450216450216 2.07214629775573e-05 0.00565386624040257 1 1 1 1.68183138006701 Sc:Vv 0.418391402667083 3.55997553704977e-08 down 5084 M283T380 282.999584546761 282.989467165644 283.001906145227 380.166 345.034 393.567 19 17 6493 36869.3072891235 35863.475240534 33473.3453951749 29282.8944122314 36745.1847679501 34056.1694771903 6605.11316666666 8578.50677419355 6084.04909090908 5831.29330000001 4936.33636363635 855.899999999989 3996 7047.79209302324 26325.1423339844 2141.09488888888 24959.3002158717 983.31999999999 3965.12404166666 13276.9190412249 9007.06427272728 11428.5452 3653.89868181819 5409.3 7353.14045454546 5788.57558333336 [M+CH3COO+2H]+ 221.975 [M+K]+ 244.045 23 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 CGP C15629
M283T383 0.313354889857531 0.000394338139873916 0.00216450216450216 0.00162162767068823 0.00565386624040257 1 1 1 1.04257638753634 Sc:Vv 0.331158040882864 0.231947245246566 down 5082 M283T383 282.960822789854 282.959442792445 282.962420677637 383.237 381.388 384.78 17 17 6493 37853.3777777778 48311.5645675676 30989.0815 33214.0392243758 43959.8600000001 35953.0924762228 12198.2342727273 14799.50024 21698.1088 19604.0206216216 14752.2033333333 14800.4123809524 7928.74588235296 8971.52804545455 15370.6457142857 15559.278743578 11762.1876818182 16070.8631578948 18177.383269043 10477.0523336659 18099.9782598586 9990.45500000002 4456.32000000001 9015.023515625 11185.5817260742 13132.1595403498 [M+K]+ 244.002 160 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M283T416 0.0708261296697856 2.66830811315525e-05 0.00216450216450216 0.000236943342042041 0.00565386624040257 1 1 1 1.63826045484871 Sc:Vv 0.125662479138077 0.102904987694316 down 5099 M283T416 283.103144587394 283.101785168438 283.104183810121 415.823 399.819 417.278 25 25 45712 141691.023529411 74867.1534210526 143694.392611111 69441.4355555555 102137.24231579 80564.6011666665 58898.4375 72925.5277894737 79001.1720526315 81500.7600000003 75374.900526316 78937.9389473685 75365.6844705882 87118.7746666669 159489.7955625 159069.915352941 147822.617727273 129991.346105263 43150.2727500001 86109.3245000004 3065.74666666667 8781.88115234375 9626.89840000002 14984.2333333333 14683.5627777778 11345.631 [396][M+1]+ 14 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 (1,4)-β-xylobiose;β-L-arabinofuranosyl-(1→2)-β-L-arabinofuranose;3-methylinosine CPD-13037;CPD-15094;CPD-19521 6 Xylobiose;beta-L-Arabinofuranosyl-(1->2)-beta-L-arabinofuranose;alpha-1,5-L-Arabinobiose;8-Oxocoformycin;Maculosin;Isoniazid C01630;C20568;C20570;C02243;C10605;C16625
M283T485 0.157352729016815 0.00112319301766031 0.00216450216450216 0.00363084418714114 0.00565386624040257 1 1 1 1.27161957900612 Sc:Vv 0.164527773135753 0.147077656611122 down 5086 M283T485 283.018210068454 283.016846006497 283.019720448882 484.678 480.372 486.737 15 15 9046 30162.8959999999 48524.8155 76018.193657143 14608.1794117647 22792.9216500001 13430.8909090909 10143.3345263158 7442.41270588232 11938.3368433902 11697.1149324116 11038.5938042535 11909.4727204975 10506.4121063232 12712.4484375 17268.6619090909 27325.75825 37055.3001818182 14776.0683333334 10926.2315 20785.9200000001 11318.3720719187 12696.7156532689 1805.69400000002 7545.70535087585 7970.00563450864 8581.00932909095 [M+Na]+ 260.022 [M+H]+ 282.004 132 4 88 TRUE FALSE 1 score{0.9064}adduct{(M+Na)+}name{alpha-D-Glucose 1-phosphate}labid{L0283} 0 1 1 alpha-D-Glucose 1-phosphate HMDB01586 Organooxygen compounds C00103 59-56-3 439165 0 - - 3 D-Galactose;D-Glucose;6-Deoxy-6-sulfo-D-gluconate C01067;C02827;C21182
M283T57 0.115898660438341 0.00773904958572431 0.0411255411255411 0.0168402750285695 0.0676525796856005 0.861111111111111 0.539583333333334 1 1.318778118432 Sc:Vv 0.180519893224523 0.160550063350509 down 5096 M283T57 283.077619212694 283.07228164997 283.0838114648 57.139 37.888 73.271 26 21 33648 59216.1206086957 96322.1247 6839.9725 115977.150863636 100630.7988 119616.472714286 42134.9159 50414.7649148936 40714.0073333334 33448.4896 53974.7382 34020.01 40525.1905925926 33954.9428947368 21493.65425 3660.82046808511 10261.284 21711.4128 21045.0935 15353.415 16453.2655276737 17452.6571788788 908.354399999998 10590.0545125008 11260.9824185579 13374.3619578679 [399][M]+ 176 12 1279 TRUE FALSE 0 0 1 0 - - - - - - 1 F-PU CPD-5483 1 4,4'-Diaminostilbene C15452
M284T276 0.168000234407341 0.00329742028029023 0.00432900432900433 0.0084204540042077 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.33273746397195 Sc:Vv 1.18909049916248 0.254151969289127 down 5134 M284T276 284.070308871955 284.065262053019 284.070912201096 275.508 264.799 278.645 24 23 61214 115643.003411764 45898.017142857 44510.3230000001 200186.014736842 114011.734736842 224622.38117647 242951.041666667 110236.995125 17994.2677333333 34720.0710000002 21568.5374999999 36023.7479411765 42102.3166666667 11382.9178666666 99684.6840000001 58401.8614117645 65594.8552000003 99736.1447894737 74868.1094117646 176271.089888889 14912.2703333333 5055.14742857143 21942.1131303575 20730.885 20748.2959307502 46539.0752455768 [401][M]+ [M+H-H20]+ 301.088 15 13 336 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Penconazole;4,4'-Methylene-bis-(2-chloroaniline) C18801;C10999
M284T28 0.108538681485253 9.91281065606408e-06 0.00216450216450216 0.000124125484502358 0.00565386624040257 1 1 1 1.50827289096687 Sc:Vv 0.225482414022645 1.77313277651026e-08 down 5122 M284T28 283.968666132001 283.967489327064 283.969704746727 27.5505 26.659 30.08 20 20 5123 20400.0148333333 8250.13 8680.14823529411 9640.265 14949.66 5461.25917647059 11894.8515555556 7889.94 7173.52945454545 6478.24858490566 6285.3296 7258.74566666667 6790.0059 6298.22 12108.6458181818 4579.14636363636 1716.47555555556 4207.53272727273 9276.004 7617.838 1590.46107776348 1870.74478956369 996.929742959829 1409.81737078153 1561.31293567022 1726.73785400391 [M+Na]+ 260.979 [M+H]+ 282.961 110 11 33 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M284T313_1 0.137721676948602 0.00146259121201855 0.00216450216450216 0.00444677653987642 0.00565386624040257 1 1 1 1.28589017386103 Sc:Vv 0.290485244732364 0.11574149904434 down 5120 M284T313_1 283.56286981093 283.561304709291 283.569221073756 313.3945 309.185 321.254 20 18 17936 11152.4236 52997.8758124999 30920.0133333333 10493.4391470588 11782.8947368421 18988.4107794511 21041.0147999999 20249.5856842105 10582.5125294117 13225.7124166667 11075.416 17348.2362857143 22360.8 22597.1234503852 20368.7605263158 63321.6984210525 10393.7698571429 6951.41166666669 20184.6075294117 9285.96509297689 10968.2094855058 7399.92020161947 2267.68444444445 14293.7121438419 3736.81823730469 10666.0906422933 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M284T41 3.09481446524244 0.00238144883544197 0.00432900432900433 0.00653068932040388 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.07188253165114 Sc:Vv 0.285208334429437 0.283525902511226 up 5140 M284T41 284.102747138804 284.097874170744 284.111219192435 41.24 38.293 49.533 15 15 2930 2501.11085714286 1961.388 5359.53456097561 1122.75496666667 2302.9705 952.656545454545 7066.64908695652 3396.08441025641 5291.55 6267.52860956607 7595.07237376337 4538.15013793103 7489.74368906021 3942.0975 7291.95208062066 5198.48402738571 3083.99555555556 5408.71068191528 5454.80752795676 5481.55570888519 9008.38125 8956.75291666667 5404.62125 11207.2208713034 10485.2225676037 8423.7748 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 nitecapone CPD-7663 6 Imazapyr;Tropacocaine;Benzoyltropein;6-Acetophenazine-1-carboxylic;Carbamazepine-o-quinone;Nigakinone C18864;C10848;C11381;C12120;C16606;C17879
M284T416 0.124144585245032 1.30628849628121e-05 0.00216450216450216 0.00014749855777467 0.00565386624040257 1 1 1 1.44357966935296 Sc:Vv 0.096760995318066 0.0744507592533803 down 5138 M284T416 284.096131489752 284.092777338902 284.097338233277 415.941 413.324 417.295 24 24 25340 59170.6499999998 35244.4910555555 64796.7811764709 32784.21178125 44276.3277894738 36793.985 28892.9487500001 35357.371764706 34484.0764736842 33589.784888889 36828.5731578948 36175.1666666667 35414.8914999999 38253.9211764708 69845.9011875 66213.1738333335 69537.0896666666 63149.6812631579 18614.6872222223 40572.7166666665 5588.63217391303 9604.33790588379 3953.31476470588 8672.99626666663 5489.67374999998 15841.5877342224 [396][M+2]+ 14 1 128 TRUE FALSE 0 0 1 0 - - - - - - 3 guanosine;9-β-D-arabinofuranosylguanine;8-oxo-deoxyguanosine GUANOSINE;CPD-15142;CPD-12381 0 - -
M284T459_2 0.126970391762081 4.51305706729141e-07 0.00216450216450216 1.63533355111997e-05 0.00565386624040257 1 1 1 1.46028956020648 Sc:Vv 0.227643377713829 0.0426470789814838 down 5132 M284T459_2 284.052350078926 284.050920340122 284.05941845713 459.29 452.012 472.576 24 23 15105 56358.8855454547 49929.8386363638 49226.1350000001 39123.8168181818 44295.093 41942.3127272727 47219.6097894737 35016.1201052632 33420.3367058823 31852.8770624999 27336.2833333334 31583.7886315789 29410.7717647059 19204.2542222222 53705.3573913045 52072.2788571429 82880.4646153843 43477.3090909092 37665.644347826 65210.9292083334 5902.1935714286 6565.74000000001 5275.79814388877 6074.88 7942.13276110197 7878.79239763532 [M+K]+ 245.083 80 13 77 TRUE FALSE 1 score{0.9618}adduct{(M+H-H2O)+}name{N-Acetyl-D-Glucosamine 6-Phosphate}labid{L0310} 1 score{0.9555}adduct{(M+H-H2O)+}name{N-Acetyl-D-Glucosamine 6-Phosphate}labid{L0310} 1 1 N-Acetyl-D-Glucosamine 6-Phosphate HMDB01062 Organooxygen compounds C00357 102029-88-9 440996 0 - - 1 5'-Deoxy-5-fluorocytidine C16635
M285T258 0.248855725195335 0.00840493738882551 0.00216450216450216 0.0180092671551707 0.00565386624040257 1 1 1 1.13478232153876 Sc:Vv 0.30023410448009 2.36518704063316e-08 down 5165 M285T258 285.032614638704 285.030353817347 285.040421614337 257.852 237.86 261.788 13 13 3076 16058.5965450972 8241.6976744186 17221.714 15782.0866465849 12233.8285282019 10438.5350017548 16114.232 15383.4839969211 13538.7692631579 16570.5270204082 13189.2521728516 5346.638 13043.0772 8300.54595238093 22113.4162162162 32325.2261538462 11363.6273748224 7968.85499999998 6149.09347058824 12024.5528 11306.5188371931 10135.0178833008 9546.76671538482 12292.7335939407 7468.41507279245 768.767999999997 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 galactitol 1-phosphate;D-sorbitol 6-phosphate;D-mannitol 1-phosphate;2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate;2-[(2R,5Z)-2-carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate GALACTITOL-1-PHOSPHATE;D-SORBITOL-6-P;MANNITOL-1P;CPD-13576;CPD-13575 6 D-Mannitol;Sorbitol;Alditol;Galactitol;2-[(2R,5Z)-2-Carboxy-4-methylthiazol-5(2H)-ylidene]ethyl;2-(2-Carboxy-4-methylthiazol-5-yl)ethyl C00644;C01096;C02810;C06311;C20246;C20247
M285T325 0.130418452452024 2.04431318729626e-06 0.00216450216450216 4.46747028681081e-05 0.00565386624040257 1 1 1 1.44998373440879 Sc:Vv 0.0790235713803706 1.45728071188361e-08 down 5161 M285T325 284.976756058839 284.975517425494 284.978040857395 324.8465 319.192 327.643 26 26 28923 59143.665521739 45463.9424999999 70923.7941176472 37766.9122352943 34941.9894444444 36655.542 33175.0351111111 33232.7611999999 36592.3682 30580.22 29593.7262500001 32182.7864999999 28180.1336470589 31579.5079999999 44121.451263158 33837.7710000001 81539.9466666669 30085.4887894737 18574.9207368421 43996.6800000002 8611.20000000005 10666.2485714286 3988.97899999999 4386.87000000001 7131.30666666666 10606.7462 [M+CH3COO+2H]+ 223.952 47 3 48 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M285T391 3.1483402611842 0.00248943985597614 0.00865800865800866 0.00677037806771026 0.0176845392272772 0.944444444444444 0.75 1 1.01223001648137 Sc:Vv 0.362338919330511 0.121341727648146 up 5186 M285T391 285.142798575032 285.134125796904 285.146211314506 391.381 386.838 411.025 17 16 2698 9796.50799999998 6546.10292857142 13708.6760232558 7178.64617647058 7876.63701724138 2925.12000000001 6066.26937500002 10333.5956 11980.0390450614 9977.18456818181 13068.8055396447 12488.2479814802 6554.20549999999 4043.48823529412 7095.54360000002 13044.1096703666 8207.87 12851.346843851 3344.1200625 11223.998941694 16494.4630224609 6835.04210526316 15237.3733109694 11855.166788737 16619.6469726562 5445.12 26 13 52 TRUE TRUE 1 score{0.9578}adduct{(M+H)+}name{Promethazine}labid{n01281} 0 1 1 Promethazine HMDB15202 Organoheterocyclic compounds C07404 60-87-7 4927 0 - - 2 Promazine;Promethazine C07379;C07404
M285T40_2 7.37975742797618 0.00118154677475508 0.00216450216450216 0.00377279886767937 0.00565386624040257 1 1 1 1.30419565829081 Sc:Vv 0.109958413702414 7.84162203367876e-10 up 5180 M285T40_2 285.111651876293 285.110659533655 285.122055801719 40.188 34.477 53.614 25 24 55087 7469.96117647059 6422.995 21687.0624317442 1653.33333333333 15052.5115470886 15466.6077777778 70568.4968644068 78317.7894230769 85603.6596779661 88279.236590164 80034.0394594594 76582.9276 92930.2535849057 91505.98075 4919.10162499999 4349.3290625 15880.3547777778 6727.68569117647 3805.33605263158 11117.2752631579 175467.615555556 226692.930409091 111614.137263158 93360.0183333333 100649.2375 160685.014085106 [405][M]+ [M+H-H20]+ 302.119 10 5 180 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 17 Batatasin;Isobatatasin;Phenethyl;Methylripariochromene;Artemisin;Dihydrogriesenin;Farinosin;Grosshemin;Helenalin;Mexicanin;Microhelenin;Parthenin;Stramonin;Marasmic;Pentalenolactone;Sudan;S-Ribosyl-L-homocysteine C10246;C10265;C10484;C09015;C09344;C09396;C09450;C09472;C09473;C09504;C09508;C09523;C09552;C09701;C20398;C19528;C03539
M285T510 16.913779991687 4.02379590500226e-07 0.00216450216450216 1.50661682978062e-05 0.00565386624040257 1 1 1 1.74146702792674 Sc:Vv 0.456573662408972 5.86811792198367e-08 up 5160 M285T510 284.961423358775 284.96026012496 284.962489836976 510.1 502.6 515.034 27 26 17087 4344.10349999996 7430.41928571428 3340.31544444442 3382.16503225807 6594.67657894737 5876.32199999999 12127.545106383 72286.7920000002 61280.6319999996 54082.1638095238 63372.8933809522 39064.2123478261 21465.3834999999 42269.0745454546 5109.002625 7012.11720000005 9014.49692307689 7182.18414814817 4283.69123076921 5355.25714285713 25432.4376428571 26386.7499999998 56750.7320000003 45793.7946666666 86825.2712727272 86892.793826087 [M+3Na-2H]+ 218.003 90 3 49 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M286T27 0.221820028796979 8.50112167104193e-05 0.00216450216450216 0.000525487315911882 0.00565386624040257 1 1 1 1.18507975972497 Sc:Vv 0.241252251766378 0.236942478191227 down 5199 M286T27 285.965099132431 285.962286810038 285.966641468493 27.487 26.302 29.329 15 15 1367 2363.76 919.025714285714 2601.05285644531 1322.52714285714 1873.808 1137.00727638831 1746.93133333333 1415.44371428571 1124.91846153846 1569.9225 921.456666666667 883.851428571428 1588.288 1100.70577777778 2978.85170731707 1821.12238661448 1016.96652921041 1291.51206383338 1508.96533333333 1146.70905 294.729423205058 567.1647605896 521.855306148529 730.429537455241 222.098924160004 396.426485928622 [M+Na]+ 262.976 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M286T302 0.055760213933232 7.250619624677e-07 0.00216450216450216 2.24330355071915e-05 0.00565386624040257 1 1 1 1.77718447345873 Sc:Vv 0.413713714428809 0.0186262274892844 down 5209 M286T302 286.087465753886 286.084931390659 286.091798914905 302.206 295.566 308.476 27 26 89175 60210.7413333333 152285.517222222 142915.901111111 269550.120666667 119818.980346154 142335.0122 20362.509 33376.7248695653 47913.7754736843 76604.8336842105 74904.4115555557 57363.3055555554 69172.7112777777 89212.8844444444 57303.3499999999 59324.1397894736 92376.1824615383 83118.3006666665 90084.8866666668 48663.9789473685 15318.6981111111 14599.5926086957 5413.84000000003 16728.1619047619 13945.0079999999 15701.0461538461 [407][M]2+ 17 10 100 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M286T309 0.0912074621817162 2.59624915323837e-05 0.00216450216450216 0.000232653211087069 0.00565386624040257 1 1 1 1.6323837107679 Sc:Vv 0.797076255202853 0.265123268712803 down 5198 M286T309 285.586817999691 285.582935159485 285.589145970487 308.6215 305.401 314.126 18 18 5126 16352.693762207 10066.618 17511.7135714286 18504.2116666667 14457.9284705882 12014.3210526315 9857.19845 10461.8839416504 5089.36653846154 11408.28975 6771.89907692307 9749.27800000001 9533.12864705881 34883.2182857143 13721.217030303 3942.00426666666 5766.04875 5016.38038461539 26402.834375 5436.30953846152 6737.52879574424 3724.74696912264 2399.62493254009 1739.23199999999 3248.91246434262 6144.60962556538 [403][M+1]2+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M286T315 0.0528874498121352 1.83050478126572e-06 0.00216450216450216 4.1951744080587e-05 0.00565386624040257 1 1 1 1.82929915427909 Sc:Vv 0.618567400107217 1.71925201735312e-08 down 5202 M286T315 286.023150447781 286.01739005567 286.026202345155 315.179 303.878 323.596 29 19 49847 110848.130700001 159753.28090909 90097.0681818182 147614.726666667 164929.704285715 173990.7 150495.943999999 138494.230333333 70513.1522307694 45723.0796923078 40351.4055023193 74288.5230000001 57642.1074166666 15432.348 82543.2307142859 91038.2479999999 141868.287578948 108608.42092 134059.729329427 78832.1875 16709.3903656006 7226.53918926532 2233.44858961839 8488.22845458984 4498.11779785156 3189.87346153846 [406][M]+ 36 6 292 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone;Chlorobenside C05155;C14584
M286T408 0.307980602338835 0.00250189283450655 0.00865800865800866 0.00679952705855145 0.0176845392272772 0.944444444444444 0.75 1 1.03557430373353 Sc:Vv 0.461566035487344 0.206122092762496 down 5203 M286T408 286.040355901985 286.038829966664 286.041748481052 408.0325 402.927 410.568 24 24 5676 18970.9092857143 11210.71 4422.83769230769 18458.2296923077 15380.28 15209.94 10646.9187692308 4765.30952380954 8857.08219047619 8935.10310000001 8434.93888888894 15973.0849230769 21286.3 10588.7833333333 15786.24 13935.9352941176 8914.61166666665 20127.7917 21208.4090526316 19282.3933584905 5457.69900000004 4155.82296518179 4434.25309999999 7069.32048373752 10676.7623529412 9817.19311764708 16 1 113 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Ticlopidine;Dichlorophen C07140;C14292
M286T425 3.59551997871851 4.59532295526681e-05 0.00216450216450216 0.00034635764091691 0.00565386624040257 1 1 1 1.09120054566177 Sc:Vv 0.0496392829059569 0.0142098510719266 up 5216 M286T425 286.139091412271 286.138472923203 286.140013650239 425.029 422.175 426.164 26 26 187539 108043.444210527 93755.6621052632 253662.815 93218.8000000001 118587.884210526 113476.370526315 267737.985473685 275053.3101 257368.7808 262717.32325 247885.672000001 233447.8475 243784.10931579 262902.143999999 96197.7989999998 77144.1902608694 112469.804631579 128619.947368422 59622.6860526314 97241.5831578951 562741.9178 986421.18556701 370149.123157893 757127.368421053 613566.047368423 592021.79473684 [408][M]+ [M+H]+ 285.132 20 7 747 TRUE FALSE 1 score{0.9766}adduct{(M+H)+}name{Hydromorphone}labid{n01289} 0 1 1 Hydromorphone HMDB14472 Alkaloids and derivatives C07042 466-99-9 5284570 2 meso-diaminopimeloyl-alanine;3'-azido-3'-deoxythymidine CPD-13528;CPD-15110 4 Leucomethylene;HC;2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole;Musk C05721;C19429;C11571;C19461
M286T491 0.171316639015518 0.000758101112332048 0.00216450216450216 0.00268382859912312 0.00565386624040257 1 1 1 1.18388661422293 Sc:Vv 0.151081143555168 0.0409876303243058 down 5218 M286T491 286.150318794397 286.149250219204 286.151141005586 491.125 489.261 493.154 18 18 11800 25200.6984347826 43851.9385714286 12687.9211287065 74595.0163636362 34068.2272173912 34427.2353809524 46482.2933333333 46440.6529090909 38878.8449090909 41765.7934782608 37556.5145454546 39819.8219642857 42670.7481428571 56852.456675 16563.7153735352 39708.8144827585 80136.6763636364 18330.4892916666 12336.8660333333 57697.231025641 12048.3055187988 13982.4485778809 7722.60253034319 13322.9263183594 9299.62378593113 9471.97321633732 [M+H-H20]+ 303.155 85 10 102 TRUE TRUE 1 score{0.9589}adduct{(M+H)+}name{Hydromorphone}labid{n01289} 0 1 1 Hydromorphone HMDB14472 Alkaloids and derivatives C07042 466-99-9 5284570 0 - - 0 - -
M286T517 0.0601991231941381 3.44015320553349e-06 0.00216450216450216 6.38955469786054e-05 0.00565386624040257 1 1 1 1.68728169529812 Sc:Vv 0.335222683056397 0.120539790627658 down 5223 M286T517 286.197727917466 286.19660198768 286.199102551909 516.875 509.205 527.505 21 20 4443 57639.2727272726 23927.4630400001 19567.5847741936 27075.5628000001 25460.9837142858 18352.5091875 18066.8566296296 14381.0995263158 23428.8071111111 24496.6437037037 22143.14685 35005.1483947368 39204.0449411764 30964.1456666668 13358.949 35606.5378723404 44935.936 19479.1372 15444.8634 22420.9474736843 4667.28973388672 2509.73272705078 1132.58715820312 2637.49247233073 1111.10394950535 4237.42671142578 151 2 53 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M287T108 6.33756953108768 9.16291303972527e-05 0.00216450216450216 0.000555304498425409 0.00565386624040257 1 1 1 1.28089065285681 Sc:Vv 0.363995094730167 6.91874696027111e-07 up 5261 M287T108 287.12735188515 287.126603145997 287.128737732029 107.828 96.448 127.912 18 13 11807 57475.9515898733 17310.4610526316 44124.1142474227 53574.9834545454 27178.9611636364 63336.8200833333 103506.10228169 64452.6430828094 81795.0459200541 63075.4600207011 61422.9387864007 96469.5590357143 29537.6072727272 41838.6293 29381.0465200324 10530.1214076451 32296.5558242798 34468.5146783682 6987.24013108474 62551.366490682 119675.477833333 201082.121046512 69142.0865613361 51699.3881249999 87964.5434730931 229336.207753846 [M+Na]+ 264.14 147 10 412 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M287T265 0.218845008041536 0.00191542355934079 0.00216450216450216 0.00550736972051106 0.00565386624040257 1 1 1 1.25947019230312 Sc:Vv 0.334845124300422 0.230382112629022 down 5272 M287T265 287.223109967618 287.218925950263 287.224736653624 265.0625 263.247 271.464 18 18 3926 7804.44500000001 7820.27499999997 6048.54857142853 6484.95969230769 7750.41230769231 4837.58099999999 4259.41762500003 3675.16066666666 6227.82171428571 4799.06466666668 5278.57624999999 2796.49539999997 3616.8505859375 1984.45000000002 2189.09485714285 3225.00000000002 3005.08288574219 4629.64150000004 2494.64416666665 13494.1981111111 1956.39193725586 430.03899468316 2304.19636363638 1132.80565728082 1409.02835083008 422.88564046224 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 hexadecanedioate CPD-10511 2 2,3-Dihydroxycyclopentaneundecanoic;Hexadecanedioate C14987;C19615
M287T29 0.29008984476824 0.000193785169821876 0.00216450216450216 0.000958894041075672 0.00565386624040257 1 1 1 1.04961467187241 Sc:Vv 0.409102781079527 3.72949131104183e-08 down 5234 M287T29 286.988181148533 286.987237382777 286.98936795559 28.726 26.159 34.946 17 17 2392 7487.32977777778 4085.56185714286 8051.7934 5862.6137 4536.51177777778 6676.27631578948 1771.56842105263 1812.21917764764 1984.84698536085 1474.31874084473 1888.75202781276 3186.4280166626 2221.21651057193 4142.30142857143 4529.44933333333 6187.09666666666 4446.47210526316 5050.19 4935.28 4766.868 2771.59090322581 1943.06175 1419.64999550267 2429.96651498895 1054.228 1807.53473684211 [M+Na]+ 264.008 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M287T305 28.4875851924016 4.16736912769551e-05 0.00216450216450216 0.000327150911608529 0.00565386624040257 1 1 1 1.54763825383621 Sc:Vv 0.931754730462798 0.279754980353693 up 5249 M287T305 287.086596451719 287.077017295527 287.089718596658 305.145 300.636 323.496 17 16 318571 12539.3391428571 37229.6400000001 33243.9205263158 63294.0098947369 34811.9129856655 68866.8385742188 36365.3511428572 49143.3918461538 284815.615940094 321924.741300456 414187.084579468 219533.382226563 24475.2316666666 15878.8776923077 915952.265820312 2577.54000000001 16787.7788235294 19546.114 10031.0760000001 2198167.24658203 217103.285263157 86396.6552941176 28582.0337117513 23118.5531578947 20773.1071472168 17658.81 50 2 123 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 1'-Acetoxyeugenol C10427
M287T315 0.110569686440735 0.000267402274627874 0.00216450216450216 0.00121477918964448 0.00565386624040257 1 1 1 1.57765234221935 Sc:Vv 0.752707990000676 6.21757644950332e-09 down 5238 M287T315 287.026220309456 287.024208884444 287.036335164398 314.565 306.294 320.935 29 21 10127 32459.4215384615 30119.3600000001 18991.2320000001 24050.3612307691 36852.9923076925 37319.7066666668 60048.2751851851 30754.8866666667 15496.7885384616 10440.4256 9373.67500000001 23258.5786666667 22803.0171 6488.08180046082 40963.3582763672 29269.23525 66566.5405882353 33072.4792631579 33135.48846 24887.0254285715 8795.62958823529 1377.688 3006.52711486816 5847.39404296875 1727.45141176471 4909.48290252686 [406][M+1]+ 36 5 25 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Ethidimuron;Dapsone C19092;C07666
M287T319 20.6172961069385 0.000186880694033302 0.00216450216450216 0.000931484527711028 0.00565386624040257 1 1 1 1.52047429932293 Sc:Vv 1.47189383739375 0.0433783270742524 up 5252 M287T319 287.094543958513 287.091339598245 287.099186618303 318.539 308.476 320.935 15 14 101894 10216.14 18033.0789090909 8743.91400000003 22299.7992286682 14315.297 16018.68 97853.3324999998 13475.9931428571 15036.7239545455 365934.120605469 379636.623099772 13537.0588235294 5279.4675 4633.32400000002 696011.181439209 153736.505029297 19657.3794444444 11013.6969375 35228.5614359538 9667.93020408164 52674.6700500488 99073.8406524658 7069.97406666667 71441.2487945557 16830.8956451416 33961.3610107422 25 2 118 TRUE TRUE 1 score{0.8295}adduct{(M+H)+}name{4',5-Dihydroxy-7-methoxyflavanone}labid{n01305} 0 1 1 4',5-Dihydroxy-7-methoxyflavanone HMDB30090 Phenylpropanoids and polyketides C09833 2957-21-3 73571 2 2-(6'-methylthio)hexylmalate;3-(6'-methylthio)hexylmalate CPDQT-34;CPDQT-39 5 Ethofumesate;2-(6'-Methylthio)hexylmalic;3-(6'-Methylthio)hexylmalic;Bluensidine;2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile C18829;C17226;C17227;C17967;C14936
M287T32 4.52210296252477 0.0020106835709797 0.00216450216450216 0.00572840891932841 0.00565386624040257 1 1 1 1.08668385103569 Sc:Vv 0.353260755056561 0.240621424456909 up 5267 M287T32 287.163100818791 287.161413083818 287.165782016237 32.359 29.967 40.83 21 20 22812 6195.59057235718 2975.59826086957 5512.91280473982 6267.72892849262 1645.43294117647 7526.13366728563 7355.50958333333 4024.11257142857 6997.55041666667 6827.8475 7212.47307692308 13690.1123333333 7875.765 8458.69323076924 4025.99666666667 9623.59912931002 3780.33866666667 4208.77842105263 1699.95692307692 6354.06692651602 61807.3733333333 65534.5985 15656.4516315789 14191.1147368421 16178.5 28286.1608571429 [M+H]+ 286.148 [M+H-H20]+ 304.163 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Discadenine C01804
M287T353 0.262658127862711 1.17224971929872e-05 0.00216450216450216 0.000138155356896311 0.00565386624040257 1 1 1 1.19220859059296 Sc:Vv 0.30900809662825 0.197444813474177 down 5236 M287T353 286.992137781409 286.991259753328 286.993129452534 353.1215 350.423 368.527 18 17 6090 37118.7568676288 38144.0016000001 45817.3071428572 36791.76 34298.8020689656 31406.8200000001 32277.672 28868.4744611468 15751.7745789473 27997.9611533029 15326.8965 32028.7163636363 31632.8926451612 15349.3860000001 31154.8992857143 26580.06 54432.91040625 39522.6062903226 17234.144516129 36283.1486333333 11704.2890025951 14076.5731267929 13912.6252407498 18569.3072509766 12068.0385312681 11599.2406661422 49 25 28 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M287T362 23.8051831487921 2.08121941002286e-05 0.00216450216450216 0.000200236469751545 0.00565386624040257 1 1 1 1.66083430356888 Sc:Vv 0.214352098420435 1.53972951963188e-08 up 5230 M287T362 286.932112941995 286.930932642818 286.933508704483 362.109 356.723 368.376 13 13 3856 786.873701307509 1042.25935821533 320.172588147615 782.841799999989 717.166915090461 574.235414050874 5878.13142857144 9254.01714285715 8084.45468750001 8772.63833333335 10310.4028571429 9707.48800000001 5594.87999999998 7636.53733333332 895.27006669478 1261.51162567139 976.822631835938 292.125732421875 580.970389229911 250.136487458882 6951.14000000001 4623.92107460716 16800.42285 4122.33056640625 26126.8363636363 11117.7733333333 [M+3Na-2H]+ 219.978 [M+2Na-H]+ 241.96 51 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M287T399 0.152281961884415 0.00267488996140235 0.00432900432900433 0.00713552546754096 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.27270543504316 Sc:Vv 0.303621000245992 0.0819112762524378 down 5269 M287T399 287.181494331655 287.177186244839 287.182798484043 399.194 387.149 404.018 21 21 6151 16877.4600909091 7526.92307692303 4564.86133333333 36973.7127272727 26161.3625 38745.8977499999 19786.7543478261 13619.6004705882 15209.1687906977 11389.898 9821.14153846154 11571.5549316406 10571.690475 6546.63038095238 7306.34210526315 8762.57538461539 9209.561125 8900.22575000002 21067.1693695652 12535.9681764706 1753.67271428572 3678.21280086742 4071.54128011068 2252.32445454545 4206.63195495605 5177.26237792969 [M+CH3COO+2H]+ 226.154 18 1 353 TRUE TRUE 1 score{0.9209}adduct{(M+CH3CN+H)+}name{Arg-Ala}labid{n01046} 0 1 1 Arg-Ala - Organic acids and derivatives C05340 - - 0 - - 0 - -
M287T41_2 5.76017707818168 1.98539246627478e-06 0.00216450216450216 4.38764271165273e-05 0.00565386624040257 1 1 1 1.3007036913416 Sc:Vv 0.144988571268728 0.0515239720325247 up 5257 M287T41_2 287.126466234048 287.124685890439 287.127994140309 41.449 32.715 54.017 28 26 28908 23965.8982888889 10108.6580909091 16461.9225 9238.37311111111 17264.016 19519.3472727273 57685.1196551724 63049.1840909091 61207.1974285714 65390.8836363636 78404.5383333333 73741.4025 78310.0149795919 80739.3022564102 42700.997 10254.204375 37090.0613265306 17074.3972786885 13587.6522553191 20459.8018518519 200000.262492754 156066.632 96959.5794 79784.61255 101236.259473684 142931.03328 [405][M+2]+ 10 8 476 TRUE TRUE 0 0 1 0 - - - - - - 9 (-)-sativan;2-trans-abscisate;2-cis-abscisate;4-prenylphlorisobutyrophenone;epoxypseudoisoeugenol-2-methylbutanoate;(+)-heliannuol F;3β-hydroxyparthenolide;heliespirone C;pentalenolactone D CPD-9367;CPD-7731;CPD-693;4-PRENYLPHLORISOBUTYROPHENONE;CPD-9948;CPD-9886;CPD-16767;CPD-9885;CPD-13621 31 7,3'-Dihydroxy-4'-methoxy-8-methylflavan;(-)-Sativan;Diphenolic;Sugiresinol;1,3-Diphenyltetramethyldisiloxane;Abscisate;Amaralin;Artemisiifolin;Baileyin;Chamissonin;Coronopilin;Florilenalin;Geigerin;Granilin;Hymenolin;Ludovicin;Michelenolide;Pleniradin;Plenolin;Ridentin;Salonitenolide;Vermeerin;Vulgarin;Hirsutic;Illudin;Phomenone;Ascosalitoxin;(-)-Abscisic;Pentalenolactone;Neopentalenolactone;5'-Deoxy-5'-fluoroadenosine C09646;C10526;C14294;C20133;C14251;C06082;C09291;C09304;C09349;C09355;C09381;C09453;C09456;C09470;C09481;C09498;C09506;C09530;C09531;C09540;C09542;C09574;C09600;C09683;C09688;C09708;C10766;C11060;C20399;C20402;C19766
M287T435_1 0.137309234079056 0.000162739559722765 0.00216450216450216 0.000844746765882809 0.00565386624040257 1 1 1 1.40251491297971 Sc:Vv 0.77145230220969 0.0937486387910712 down 5231 M287T435_1 286.937454426786 286.935541614475 286.939870992399 435.25 430.114 437.495 17 17 2269 4916.90769230769 5881.08210344827 5778.73722413793 7248.39916666667 7613.0027777778 8221.45548529412 13297.7214 12246.37875 6580.7 3680.55274999999 3459.47228171609 4166.80426821501 2906.20525 378.604311735734 15869.5695652174 7092.31235294118 6861.65944444445 9919.4352631579 10008.0293333333 11666.62 797.907193138486 418.585751182155 493.967535400391 128.639299316406 367.196160567434 421.019592285156 7 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M287T491_1 7.40063119729005 2.21362905278274e-05 0.00216450216450216 0.000207872498191427 0.00565386624040257 1 1 1 1.19693468265414 Sc:Vv 0.120211788223508 0.0634510040262772 up 5262 M287T491_1 287.134509371511 287.129582134705 287.135646860555 491.3265 479.207 493.547 20 19 78718 6755.96195454545 11276.8568181818 8530.35054545454 24637.6166086957 14914.505625 14242.4111739131 15522.6176666667 15599.8722727273 12934.545 12456.0372222222 12921.7572682927 12504.0784761905 12189.01275 10004.4095 893367.958704631 8314.2 19307.1981818182 5145.52453125001 2581.84676470589 13687.6257857143 112527.253437872 83881.7674213756 115103.523675537 150560.688682155 110862.828445435 91396.4605493546 [M+H]+ 286.127 85 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M287T501 0.0352801244374831 0.00306640065462643 0.00216450216450216 0.00796018381462641 0.00565386624040257 1 1 1 1.56451384552694 Sc:Vv 0.180699763484605 0.0276966948466169 down 5270 M287T501 287.181869195674 287.18019728466 287.182805721153 501.154 498.147 513.465 21 18 9350 8614.36185185183 5990.92877777778 3811.50666503906 65442.2832000001 23771.5875 88679.1521 20485.2065454545 21909.5665185185 19860.3591666667 19646.52740625 17875.9888 14206.7781818182 12379.7223333333 15148.6066666667 6589.41387755102 7145.87645221579 51048.7522580645 12192.315862069 6824.38219047619 5036.89885714283 2194.59456380208 1367.83630258066 1438.83143457873 962.033286716627 991.830778899016 840.544723074777 58 3 38 TRUE FALSE 1 score{0.9267}adduct{(M+CH3CN+H)+}name{Arg-Ala}labid{n01046} 1 score{0.8401}adduct{(M+CH3CN+H)+}name{Arg-Ala}labid{n01046} 1 1 Arg-Ala - Organic acids and derivatives C05340 - - 0 - - 0 - -
M288T316 0.192228809506803 2.44186005837994e-05 0.00216450216450216 0.000221690723601335 0.00565386624040257 1 1 1 1.2212459701847 Sc:Vv 0.853257547142579 0.247027543166612 down 5277 M288T316 288.036132537569 288.028447333704 288.04102487087 315.936 296.143 321.365 17 15 5810 13183.4436035156 12333.4719340007 9875.14838709676 6315.54 14069.72 22854.3143684211 23002.6459999999 12756.5428372897 2049.23799999999 3449.62111253005 3686.04304152269 8316.46876878005 8630.36999999995 2742.93482619066 1468.956 13799.7829166667 15052.319 9818.82033333329 11390.272 7279.52008526142 5597.18352941177 4265.31191507975 2177.1329298753 4613.84166666666 2261.52177777778 2062.07200000001 [406][M+2]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M288T411 0.245049188759911 0.000317191423996701 0.00432900432900433 0.00137776513114552 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.21920765787278 Sc:Vv 0.510263096477128 0.0632521277301736 down 5276 M288T411 288.001830566281 288.000515244437 288.003529302511 411.0195 408.419 412.878 22 22 4443 6777.60000000001 5222.9857142857 2078.68888888889 4998.47000000002 5762.80249999995 5207.52375000005 11591.8211111111 9852.027 7082.93545454547 3685.15999999998 3412.96000000002 7699.41333333336 10309.5760666666 1788.61199999999 6125.04000000001 5231.35999999997 6632.42699999997 5477.2445 10902.3472727273 7134.43499999997 8493.57090909097 3197.43666666667 1186.25244140625 960.338745117187 1139.00302124023 699.917933872768 [M+H-H20]+ 305.004 111 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Isoimide;Imide C10971;C10972
M288T41_1 4.04887866733257 0.00010578348718727 0.00216450216450216 0.000615996264913684 0.00565386624040257 1 1 1 1.20998190797596 Sc:Vv 0.156956169093056 0.155542283351914 up 5280 M288T41_1 288.057472885148 288.056330602527 288.0600273743 41.23 39.372 44.786 17 17 13486 2665.472 4628.72112098107 5893.99866666667 4418.99822507586 6419.37983785357 2450.070625 9211.51285714285 13174.7959375 13432.20084 10620.48 11739.6405 10942.7487692308 13469.4789473684 8981.88461538462 10608.2233173146 5274.29887212118 6597.27364578247 9471.6144 4010.76003047398 10439.1466666667 20678.46275 24731.5551 17382.416986084 40053.6557142857 19044.6737455641 13312.41525 [411][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Isoniazid;Sulfamethizole C16625;C08050
M288T41_2 5.1163225502892 0.00109043863154873 0.00216450216450216 0.00354151574340288 0.00565386624040257 1 1 1 1.25740704434714 Sc:Vv 0.161341858748437 0.0657647958433007 up 5296 M288T41_2 288.12920153114 288.120637576167 288.130936184581 40.7335 33.376 54.566 24 23 6109 8063.27827085298 2506.438 1462.4417 8557.12219715118 2289.39454545455 2630.75115384615 14348.659 15326.2202222222 21727.9059259259 20582.17636 17145.7675454545 16856.7741034483 17508.2622692308 14542.8761904762 7305.87458823529 1460.36957142857 10971.691440678 2153.17117647059 6403.38888931274 2752.75 38336.0465294118 36154.7461363636 24852.1254666667 19242.6570344828 22741.8681724138 30012.976 [405][M+3]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 6-Hydroxyl-1,6-dihydropurine C04583
M288T452 0.36445043055777 2.55131395206123e-05 0.00216450216450216 0.000229506058866286 0.00565386624040257 1 1 1 1.02017539676259 Sc:Vv 0.239047025149242 6.03402757851346e-08 down 5306 M288T452 288.191428939235 288.189885243706 288.193710808342 451.744 449.439 461.37 19 19 1778 7091.3035 4339.39147058824 5678.86086956522 5952.04235294119 4911.538 3978.83561111109 4355.8849 4802.19194117649 5771.43271998355 3829.41176470587 2982.39999999999 4306.68421052632 5084.40386352539 2708.97625 2676.79736842106 3820.52142857143 6295.96619642857 3471.71968000001 3756.711 5347.52968181819 3224.92666666666 2823.09713575575 3078.7299230239 2969.88794708252 3643.2024751551 3128.01812744141 [M+Na]+ 265.2 29 3 80 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M289T262 0.201272801932689 0.00137467464243044 0.00216450216450216 0.00424440005809663 0.00565386624040257 1 1 1 1.37060991416236 Sc:Vv 0.29408183719745 0.230304147341737 down 5327 M289T262 289.091506103253 289.08888264541 289.092279415658 261.92 257.099 279.037 38 26 19256 199879.412918919 140133.100891892 271469.264833333 152082.806444444 217887.660469565 124527.042 149084.214117647 99400.4905142858 151204.61032 97570.2772413794 58448.652631579 93849.9603529412 94649.2637941178 136825.363329545 92003.7759729728 91353.0789032259 90521.4055000001 104545.825185185 109735.770692308 156572.692307692 155989.632559524 107943.11348913 23952.0295238095 32134.7934545456 30574.52136 37697.6828571429 42 7 141 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 8-Oxodeoxycoformycin C02957
M289T282 0.126066775125009 3.66878584432677e-05 0.00216450216450216 0.000298918331058558 0.00565386624040257 1 1 1 1.28887642535312 Sc:Vv 0.423974672580653 0.183463964133793 down 5345 M289T282 289.197268159747 289.194056861395 289.199673840504 281.735 280.327 282.985 15 15 6151 6068.44794573103 6293.85326470588 17756.7794210526 9027.3213333333 7711.00927272729 6037.30285714282 9772.62473684213 7905.373450143 6593.4335973403 6397.57285714284 7234.0556640625 1303.8 3335.82175000001 7662.5543125 24579.8689999999 23425.8105714286 21206.1854117648 7119.93562500001 5947.05311279297 8893.89911760603 4554.07786458333 1049.9270968967 1472.49929411765 1417.14029541016 2666.68038601345 2336.66076660156 126 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M289T331 0.330335245651366 0.00997475499010745 0.00216450216450216 0.0207342988717633 0.00565386624040257 1 1 1 1.01797118413916 Sc:Vv 0.441398717696012 5.86667528046949e-08 down 5314 M289T331 288.867770300807 288.865569935426 288.87386325167 331.386 324.635 339.381 21 18 1712 3864.9818181818 4183.41999999999 6527.47953333335 6240.67747058825 3755.11400000001 3166.48666666665 4928.78142857143 2196.3422 1497.276 2751.812 4680.63247445913 1469.98918750001 3295.64935772236 4297.61041259766 2804.78775728666 3467.64458333334 2686.36057927058 3061.46164285715 1188.3 2464.00000000001 3812.67866516113 848.786428571426 698.689999999999 3124.00293333334 4322.19704026442 875.772000000002 178 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 beta-1,2,3,4,5,6-Hexachlorocyclohexane;Lindane;alpha-Hexachlorocyclohexane;BHC C06988;C07075;C15214;C18738
M289T373 5.7077409375333 0.000410211745195437 0.00432900432900433 0.00166707897969677 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.17477054755108 Sc:Vv 0.124357976096853 6.25719204397436e-08 up 5329 M289T373 289.089440590354 289.079859407831 289.091699954161 372.5235 358.19 386.635 36 26 34283 23183.8 31088.11 51775.7293333334 10426.4128235294 17164.3654736842 14370.158 123560.948777778 89903.6159999997 82329.6139 88388.3485714283 96425.2785714287 105608.905040816 94534.7904285715 86184.05 27174.16 11427.550368421 13423.1880370371 38874.1583999999 4127.92611111111 41577.2806764705 98158.579212121 56053.6363636365 156247.559590909 255112.165965518 183788.385 169949.871304348 [419][M]+ 3 12 116 TRUE FALSE 0 0 1 0 - - - - - - 1 clorgyline CPD-7656 2 8-Oxodeoxycoformycin;Clorgyline C02957;C11685
M289T407 0.146562430338011 3.16958649561734e-05 0.00216450216450216 0.000271214180705772 0.00565386624040257 1 1 1 1.38614495250032 Sc:Vv 0.410741664459719 1.95947930547822e-08 down 5318 M289T407 288.986178807228 288.984384365284 288.987158714965 407.161 395.655 408.937 25 25 38296 62679.4882352943 85452.032777778 36746.0099999999 86569.3100000001 113798.050526316 141185.72425 87450 107021.563947369 74973.9712941177 58143.1666666666 46891.7053478261 76961.2442105263 80446.2800000002 12965.4273461538 143660.982857143 110124.871764705 186199.275714286 101572.988 137160.629038461 107473.9 22813.9430769231 12444.3035294118 18513.6189473684 14355.71335 4571.85480769231 8459.90320721795 [418][M]+ 16 17 59 TRUE FALSE 2 score{0.9937}adduct{(M-2H+3K)+}name{L-Arginine}labid{S0062};score{0.9635}adduct{(M-2H+3K)+}name{DL-Arginine}labid{n00578} 0 1 2 L-Arginine;DL-Arginine HMDB00517;HMDB00517 Organic acids and derivatives;Organic acids and derivatives C00062;C00062 74-79-3;74-79-3 6322;6322 1 alendronate ALENDRONATE 3 1,6-Naphthalenedisulfonic;2,6-Naphthalenedisulfonic;Blue C16193;C16194;C16152
M290T262 0.18653082896985 0.000403560980282043 0.00216450216450216 0.00164859848685753 0.00565386624040257 1 1 1 1.35127793974467 Sc:Vv 0.845890326490295 0.125339222899569 down 5359 M290T262 290.075759258042 290.074449282157 290.07619280623 262.4385 260.243 263.414 24 24 293617 788975.431381226 328525.860054603 227088.37876 380629.037999999 695394.534545454 921226.782666668 1652959.1368 1199838.32584 356152.282304348 223167.34375 185797.334612903 738061.587130435 710964.748000001 63350.2252173914 696982.573391304 470741.638043477 419653.787928571 660722.746666667 1830075.54798765 349546.749416667 467091.3966 89130.1039090911 48231.1650000001 86658.1034230769 43455.1274137931 77263.3655194805 59 1 144 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M290T277 0.0450639272978722 0.000100075462388627 0.00216450216450216 0.000591844673693707 0.00565386624040257 1 1 1 1.96479525426663 Sc:Vv 0.76145954237453 0.0914988809324094 down 5360 M290T277 290.076026856 290.074704955592 290.076488152633 277.4875 270.167 278.613 22 22 295050 2163413.90711111 652123.179782608 1044371.97333333 826640.380809525 1504748.96431818 1206702.16747826 1558947.2 1103325.88 421919.7702 337168.912714286 240787.407142857 563008.320000001 642250.952583333 100862.803172414 1005685.07141667 699533.28857143 731698.116571428 1067709.69047826 847876.251101286 1472993.03882609 369215.152954102 64092.065 37472.1293333333 75341.2799999999 10628.0368652344 28481.6343603516 [420][M]+ [M+H-2H2O]+ 325.09 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M290T317 0.192060015623937 0.00184382722759033 0.00432900432900433 0.00533412320737685 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.35377138563948 Sc:Vv 0.724557297371301 0.155364845740577 down 5358 M290T317 290.076102239472 290.07503362315 290.076572666234 316.52 307.332 319.536 33 26 485356 2518644.28777778 2353999.47157896 3225158.03086487 3496630.80473685 2677580.4 4416443.35697369 5799296.74121052 4924787.87692307 1541035.69827778 1067505.9915 991982.705882356 3537712.938 3438665.408 378850.736842105 2898256.48208334 2508221.9029 3758049.0290909 2375592.93978947 3573724.16849999 3253881.39102564 4012940.8301 1120275.53137143 179287.717470588 805409.743421052 161639.686588235 293902.790322581 [M+3Na-2H]+ 223.122 25 2 265 TRUE TRUE 0 0 1 0 - - - - - - 1 cerulenin CPD-6901 3 Cerulenin;beta-Butoxyethyl;Anhalonidine C12058;C13138;C16704
M290T33 5.02738047528274 0.000629853244342144 0.00216450216450216 0.00232501871074744 0.00565386624040257 1 1 1 1.20388400509633 Sc:Vv 0.154006685481395 1.07950167351621e-08 up 5382 M290T33 290.283800983473 290.282342013712 290.285401529473 33.4305 31.654 36.71 20 20 57953 3090.54285714286 20195.5062352941 3693.8184 7062.00857543945 6242.6182 7845.11666666666 11677.76325 8678.835 8965.11738461539 8644.761 7834.46888888889 6532.56 9092.76783370972 9292.19667639051 43324.3726086957 18230.4799006535 18689.31 26233.13 29345.4297208786 8419.08333333333 42951.89125 70336.2780857143 111367.666111111 61285.8512142857 91090.62936 79371.2205 [421][M]+ [M+CH3CN+H]+ 248.25 [M+H]+ 289.279 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 20 9β-stemod-13(17)-ene;ent-kaurene;9β-pimara-7,15-diene;stemar-13-ene;stemar-13-ene;levopimaradiene;(-)-9β-pimara-7,15-diene;ent-pimara-8(14),15-diene;(12E)-9α-labda-8(17),12,14-triene;neoabietadiene;abieta-7,13-diene;palustradiene;fusicocca-2,10(14)-diene;ent-sandaracopimaradiene;miltiradiene;ent-isokaurene;casbene;ent-cassa-12,15-diene;(+)-isopimara-7,15-diene;taxa-4,11-diene CPD-9907;CPD1F-128;CPD4KF-7;CPD4KF-6;CPD-4752;CPD-8695;CPD-4754;CPD-7097;CPD-13868;CPD-8696;--ABIETADIENE;CPD-8697;CPD-12805;CPD-4753;CPD-14312;CPD-11534;CPD-684;CPD-4751;CPD-8699;TAXA-411-DIENE 27 Casbene;Pimaradiene;ent-Kaurene;Neocembrene;(+)-Sandaracopimaradiene;(-)-Abietadiene;Levopimaradiene;Neoabietadiene;Palustradiene;Aphidicol-16-ene;Aphidicol-15-ene;Cembrene;Taxa-4(5),11(12)-diene;Isopimara-7,15-diene;Stemar-13-ene;Stemod-13(17)-ene;9beta-Pimara-7,15-diene;ent-Cassa-12,15-diene;ent-Pimara-8(14),15-diene;Fusicocca-2,10(14)-diene;ent-Pimara-9(11),15-diene;Terpentetriene;Elisabethatriene;ent-Isokaurene;(12E)-9alpha-Labda-8(17),12,14-triene;Miltiradiene;Cembrene C01414;C06086;C06090;C09140;C11877;C11878;C11879;C11880;C11881;C11891;C11892;C11893;C11894;C18211;C18223;C18224;C18225;C18226;C18228;C18229;C19810;C19814;C19816;C20145;C20185;C20711;C20922
M290T40_2 3.53892097999859 0.00271140140120308 0.00216450216450216 0.00721383712920222 0.00565386624040257 1 1 1 1.02942237772115 Sc:Vv 0.322720041955037 2.40519979066968e-08 up 5372 M290T40_2 290.181833277532 290.173307332292 290.187006348995 39.655 30.769 52.876 18 16 2734 2149.425 3693.757 1452.07144444444 5573.0599609375 8293.72281180488 6830.21551393208 5017.35857142857 6808.11036643982 5502.56686878204 3962.54065384615 6091.53602981567 5469.58133333333 1640.17333333333 4248.20711111111 7110.52425 2914.94 5656.99988571429 6273.84020633697 4631.745 4651.227 2522.91153846154 2745.44518181818 3506.217 7424.60639648438 6002.91154225667 8988.12205729765 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M290T437 0.235274923243264 0.000233091409168068 0.00216450216450216 0.00109963863017277 0.00565386624040257 1 1 1 1.09686327512145 Sc:Vv 0.237422199453013 2.06558028054275e-08 down 5363 M290T437 290.086467705571 290.083491113292 290.097223077723 436.538 421.064 440.157 26 23 3417 14303.5210526316 12302.2236842105 13560.8667906977 13925.9372777777 30345.4740089286 9485.6112173913 9467.25904347829 7511.94800000001 7324.32694736843 10317.9512857143 9772.2911111111 4338.96666666668 9859.00500000002 9151.41314285714 9885.49835416666 6259.71375000001 11537.735628995 20768.6492395833 3917.62706666665 16127.2401481481 10436.2643641422 8147.71277573529 9720.40384615385 6801.22303846155 11206.5682105263 8193.20166666666 [M+Na]+ 267.096 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 2-oxo-2'-deoxyadenosine;2'-deoxyguanosine;adenosine CPD-16020;DEOXYGUANOSINE;ADENOSINE 5 Neuraminic;Miserotoxin;Adenosine;Deoxyguanosine;Zidovudine C06469;C08507;C00212;C00330;C07210
M290T443 0.226892252872568 1.68312639021839e-05 0.00216450216450216 0.000174501913313912 0.00565386624040257 1 1 1 1.24750586657846 Sc:Vv 0.257918666449685 0.176899066416004 down 5375 M290T443 290.210995556232 290.207641637639 290.214502104144 443.116 441.225 445.966 18 18 3076 11127.193 10184.4295541864 6901.20857142857 12820.488 17957.9925 14056.1013333333 8633.19500000001 6109.52447058824 10659.442 6540.64976470589 8043.05714285712 6033.91999999998 6086.81216666666 10392.5332727273 5842.56514285714 3852.9831764706 9695.66000000001 7832.8762749566 5879.26657142857 5453.064 4165.63300278607 3910.20935058594 4631.8019696404 3771.62851755243 5102.36754417419 2944.67353057861 31 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 17β-estradiol CPD-352 8 Dyclonine;Hydroxy-gamma-sanshool;Allopumiliotoxin;Estradiol-17beta;Estradiol-17alpha;19-Norandrostenedione;Estra-1,3,5(10)-triene-2,17beta-diol;Estra-1,3,5(10)-triene-3,16beta-diol C07881;C17827;C20034;C00951;C02537;C14500;C15129;C15261
M290T456 5.03840389222251 4.8869361922983e-05 0.00216450216450216 0.000360676138184879 0.00565386624040257 1 1 1 1.22103942806511 Sc:Vv 0.35039068584584 0.265780458326607 up 5371 M290T456 290.14524269363 290.143820314385 290.146430564851 456.303 449.223 466.388 39 26 61443 22262.7617777778 32631.7923076924 24526.4568235294 64145.0256 45460.5433043479 32025.9121967213 59625.6389999998 106654.8375 55562.5645714285 62232.4470000001 66885.0187500001 51184.4785714285 38520.0128571428 98875.4715000001 9815.1375 32653.8586956522 21540.4071428572 28704.3066481481 21172.07868 28132.8635714286 271491.08 252341.070526316 267598.919111111 246661.368250001 373965.5255625 272357.513368421 80 12 292 TRUE FALSE 1 score{0.9679}adduct{(M+H)+}name{Asp-Arg}labid{n01326} 1 score{0.9606}adduct{(M+H)+}name{Asp-Arg}labid{n01326} 1 1 Asp-Arg - Organic acids and derivatives n01326 - - 0 - - 1 L-Asp(4-L-Arg) C19843
M290T464 4.492357680131 0.00137296654176082 0.00432900432900433 0.00424180867345472 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.27386078455522 Sc:Vv 0.3807540243963 0.263091851719698 up 5353 M290T464 290.018509232453 290.014504890711 290.02061150508 464.146 445.946 477.739 21 21 2392 1197.875 5396.26175000001 636.998999999993 1784.94971191406 2273.60041809082 1374.03583333333 14349.2904722222 7633.99606666666 9461.91290624999 6480.99600000001 9917.43028571429 8277.23504347825 7094.69285517153 2914.74399999999 2814.6 2532.51345454546 7756.22078378377 3158.60000000001 2332.52558823529 4033.93178571428 9529.47962500002 10499.686 5614.58333333332 10204.1831111111 5320.67087720788 3792.67605209351 [M+H]+ 289.013 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M291T141 0.100674842836874 0.00217846080625752 0.00216450216450216 0.00610977187480191 0.00565386624040257 1 1 1 1.43399851167923 Sc:Vv 0.401710160451177 0.275490555984311 down 5424 M291T141 291.173275033774 291.17060651739 291.173940357266 140.776 123.824 154.662 28 20 9911 28778.8731060606 66981.4301 109704.101463415 158192.38162963 147011.6952 32481.5112000001 73500.7988387097 97098.4232542372 84265.6591304347 31523.174375 79989.4237499999 33923.8886363636 39362.741590909 86332.194921875 71340.6903214286 81825 114757.606923077 57146.7072666666 100831.921925 151935.0664 20111.2874535953 984.808000000002 16146.0684863941 29589.2635894775 13023.8830533028 12781.0530590189 [M+NH4]+ 273.143 140 12 266 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M291T169 0.0646232226993138 5.44364328710742e-07 0.00216450216450216 1.88793257010389e-05 0.00565386624040257 1 1 1 1.72002574419786 Sc:Vv 0.173248250533931 0.167612886907519 down 5421 M291T169 291.173155645006 291.172058625405 291.174850782631 168.916 163.525 172.852 23 23 39463 205686.785086957 123275.1369 108649.382857143 167534.4735 168708.854478261 180697.05 83513.3878999999 111378.005142857 99326.5948000001 116794.184 89545.5852857144 116078.101282051 75962.1816000001 118237.265857143 132653.832107143 111644.202105263 134382.076190476 156930.396235294 90514.7947619047 161760.262352941 10319.5725905101 9524.73593491774 22600.1042857143 17988.6770869565 9251.10804401744 13318.9173913044 [416][M+2]+ 9 15 393 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 3-Methoxyestra-1,3,5(10),16-tetraene;4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol;Hydnocarpic C15107;C15217;C16795
M291T263_1 0.28504509117186 0.00172997697595882 0.00432900432900433 0.00506331573471443 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.08850038271577 Sc:Vv 1.19091963919794 6.28886697032464e-08 down 5384 M291T263_1 290.577328190167 290.576735733454 290.577760756277 262.6415 261.045 263.529 14 14 66698 159487.174727272 74511.3077822085 52868.3198071289 89637.8599999998 151789.331909091 209042.623904142 788321.217506173 266608.64125 83674.9556141729 44335.4170673077 37543.0373570369 318391.825384615 150186.845739131 13298.6190655048 158211.063 106611.870652174 88096.33536 151575.185 185373.793636364 86054.7382916667 132505.168265306 14821.3383854457 15372.0932794189 21677.0589331055 7079.42637817383 8262.98360443115 [422][M]2+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M291T263_2 0.144930017645968 0.000564158875336643 0.00216450216450216 0.00214793260923993 0.00565386624040257 1 1 1 1.45139098716693 Sc:Vv 0.912776092032391 0.176775580620544 down 5398 M291T263_2 291.038413058943 291.035599503428 291.046626485681 262.572 260.252 264.533 13 13 10252 30609.5365575155 17091.1519111965 9178.08042857143 18269.4148527781 29615.9954090909 38066.3976353237 62539.3665 42173.0229054327 9524.62914285714 6396.76814969381 5925.91135978699 26221.4388214286 26296.600909091 2469.59663391113 28517.4092977773 24473.0159999999 19681.9076666667 34235.1880769231 86308.2528857142 10326.6662807465 5642.39199999998 1666.965 7237.35891723633 3633.42307692308 1536.80252075195 3565.16685267857 [M-2H+3K]+ 176.159 19 3 409 TRUE TRUE 1 score{0.9995}adduct{(M+H-H2O)+}name{Deoxyuridine monophosphate (dUMP)}labid{L0114} 0 1 1 Deoxyuridine monophosphate (dUMP) HMDB01409 Nucleosides, nucleotides, and analogues C00365 964-26-1 65063 0 - - 0 - -
M291T277 0.0782211514489293 0.00039522672117042 0.00216450216450216 0.0016241455997206 0.00565386624040257 1 1 1 1.73161831021065 Sc:Vv 0.661244003548604 0.132441809140237 down 5396 M291T277 291.038361900566 291.036762351743 291.040343213541 276.598 268.868 278.736 21 21 10626 126866.157298701 39031.5823255814 52746.96552 64641.7016438357 66178.5462962963 95802.2039753087 73263.1304615385 48866.34 18235.6119 22707.2024347826 17430.2405454545 30489.0656666666 30393.9490909091 6357.76684615385 83990.5195263158 34696.7785714286 39905.5268181819 48934.6593749999 38289.4842427572 80310.482 18669.7069714286 6187.52355303083 5830.72285714284 6539.80206930226 552.505580357143 2698.45661530671 [M+K]+ 252.071 45 4 570 TRUE FALSE 1 score{0.9736}adduct{(M+H-H2O)+}name{Deoxyuridine monophosphate (dUMP)}labid{L0114} 0 1 1 Deoxyuridine monophosphate (dUMP) HMDB01409 Nucleosides, nucleotides, and analogues C00365 964-26-1 65063 0 - - 0 - -
M291T278_1 0.0441586501476569 0.000459545331380737 0.00216450216450216 0.00182037549226527 0.00565386624040257 1 1 1 1.97914173730453 Sc:Vv 0.791090207788738 0.129643203309235 down 5383 M291T278_1 290.57728220708 290.576791734651 290.577826877622 277.713 275.733 279.254 17 17 77681 484509.560625001 150358.195000001 234083.050666667 171451.305 344056.94409091 280888.926290322 363368.095625001 227365.333333333 73390.2064686651 76866.840952381 55722.1705384615 127701.608164912 139386.715416667 26644.0213684212 212526.453115384 163957.684285715 160663.626285714 245374.202956521 188627.92 330332.790826087 79610.6606556286 14721.8739916992 4847.01035132775 15684.7633192274 1092.22500258226 7263.31455566406 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M291T278_2 0.209357007935776 0.000496294040327238 0.00216450216450216 0.00193465816715098 0.00565386624040257 1 1 1 1.31507944112523 Sc:Vv 0.620679353735557 0.131885266398624 down 5405 M291T278_2 291.077660817147 291.077023219782 291.078871685814 277.5825 275.733 278.613 14 14 38213 155068.32326087 47110.9681923077 76434.1597894735 61737.3577894738 118843.67 91864.8877499998 122588.7325 80092.88 29934.9947368421 36546.427504106 26245.5004761904 50258.3529130434 45582.5661666667 25507.5270996094 77644.8617083334 57103.5852225167 58906.5772487095 77062.3006086955 64131.9038181818 134520.018269857 30584.4017112038 13317.223256429 51712.3000981258 23657.4099391057 9407.78750610352 25422.1602636719 [420][M+1]+ 45 12 125 TRUE TRUE 0 0 1 0 - - - - - - 3 (7S)-cis-hinokiresinol;(7R)-trans-hinokiresinol;(7S)-trans-hinokiresinol CPD-17604;CPD-17607;CPD-17606 20 TEPP;S-(L-Histidin-5-yl)-L-cysteine;2-Hydroxybenzo[a]pyrene;3-Hydroxybenzo[a]pyrene;9-Hydroxybenzo[a]pyrene;8-Hydroxybenzo[a]pyrene;7-Hydroxybenzo[a]pyrene;5-Hydroxybenzo[a]pyrene;4-Hydroxybenzo[a]pyrene;12-Hydroxybenzo[a]pyrene;11-Hydroxybenzo[a]pyrene;10-Hydroxybenzo[a]pyrene;6-Hydroxybenzo[a]pyrene;Benzo[a]pyrene-9,10-oxide;Benzo[a]pyrene-7,8-oxide;Benzo[a]pyrene-4,5-oxide;Benzo[a]pyrene-11,12-epoxide;cis-Hinokiresinol;p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol;Cimetidine C19017;C20993;C14459;C14461;C14556;C14557;C14558;C14559;C14560;C14563;C14564;C14565;C14576;C14849;C14850;C14851;C18286;C10628;C14897;C06952
M291T316 0.219216194582697 0.00480172766387939 0.00432900432900433 0.0113910234350746 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.35678878880766 Sc:Vv 0.552872430842423 0.150131689499253 down 5385 M291T316 290.578055479145 290.577288265136 290.578848942731 315.865 306.691 318.886 29 26 139461 1191379.98891892 669951.456 386790.16 688623.366666665 831943.200000001 1167415.58821622 1470700.95772973 886360.192714286 764779.852777777 329230.444666667 474974.605416666 893102.896864865 874073.8035 136032.227516129 739307.311551724 637614.962068967 948794.950857142 1002954.39677419 887643.6 827501.462432432 1017535.80431818 268801.873736842 36033.0413333333 112224.236842105 23333.0133333334 60069.7428571428 [423][M]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M291T33 9.09572401657136 1.3122187461349e-06 0.00216450216450216 3.324947370325e-05 0.00565386624040257 1 1 1 1.45757490806997 Sc:Vv 0.334396605148804 5.54236903396135e-08 up 5429 M291T33 291.286408056768 291.284519442729 291.288280935471 33.233 31.822 36.71 20 20 13202 1698.96625518799 3757.30709090909 1352.601 1733.92416666667 1841.25294113159 1768.9378 4433.91571428572 1993.7216 1843.0714 2490.6475 3255.32 2315.61166666667 1739.20773696899 3102.11590671539 11930.328 4884.01237551371 3841.5 6967.88394444444 7497.12090909091 1990.852 9579.17236363636 13808.3177777778 21932.7444444444 14211.1963636364 18455.752 16112.1763636364 [421][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M291T36 7.00437046375994 0.000267619243701602 0.00432900432900433 0.00121495443208092 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.36016014739157 Sc:Vv 0.249067178220413 0.143828468273765 up 5428 M291T36 291.267942347048 291.264684492973 291.274264264375 36.043 31.654 41.224 26 25 9911 2040.10575 5709.396 1359.58963636364 2833.27083333333 1535.31369230769 3229.07142857143 4655.06730769231 4668.06790909091 2605.01378571428 2802.29090909091 4437.67454545454 5489.69588235294 5227.28970118931 4994.04780487805 23450.2748571429 12791.1808181818 8657.4744 17613.2857142857 9824.33535294117 4613.896 9642.52167857143 22058.9301052632 48412.5682727273 24060.615 38104.6095238095 25889.11755 [M+H]+ 290.26 60 0 0 FALSE FALSE 0 0 1 0 - - - - - - 9 aphidicolan-16β-ol;geranylgeraniol;ent-16-a-hydroxy-kaurene;cyclooctat-9-en-7-ol;(E,E)-geranyllinalool;13-epi manoyl oxide;(13E)-labda-7,13-dien-15-ol;cis-abienol;manoyl oxide CPD-11425;CPD-9087;CPD-11669;CPD-16667;CPD-8848;CPD-12751;CPD-13929;CPD-14803;CPD-12748 12 Geranylgeraniol;Aphidicolan-16beta-ol;5alpha-Androstane-2alpha-methyl-17beta-ol;Phyllocladan-16alpha-ol;Tuberculosinol;(13S)-Isotuberculosinol;(13E)-Labda-7,13-dien-15-ol;cis-Abienol;(E,E)-Geranyllinalool;Cyclooctat-9-en-7-ol;(R)-Nephthenol;(1S,4E,8E,12E)-2,2,5,9,13-Pentamethylcyclopentadeca-4,8,12-trien-1-ol C09094;C11890;C15316;C19817;C19963;C19964;C20158;C20481;C20681;C20834;C20923;C20924
M291T407_2 0.181601646420342 0.00184952052406302 0.00216450216450216 0.00534796183015468 0.00565386624040257 1 1 1 1.34268213822568 Sc:Vv 0.496821036416912 0.159041352703365 down 5394 M291T407_2 291.019215745376 291.018526740866 291.019866026186 406.581 396.245 409.557 27 26 67976 114257.647058824 104986.771666667 85302.5509677419 174097.265555556 174926.738888889 226755.124 73329.375 42397.6666470589 63104.1231999999 74343.6999999999 63733.2758823528 122304.836315789 176340.456631579 136538.598214286 322646.332380953 178058.24 134942.023333334 215908.880000001 253166.892631579 164174.3499 13576.695 40874.6331428571 71357.2228571428 132913.148605263 70770.2694545454 26631.155 [424][M]+ [M+H]+ 290.012 16 18 400 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pyridinitril C18931
M291T421 0.00644030446814955 1.24957761280466e-08 0.00216450216450216 2.26019753749915e-06 0.00565386624040257 1 1 1 2.31114155291678 Sc:Vv 0.0840825187327806 0.0159745902659981 down 5414 M291T421 291.129256207498 291.117503357922 291.130606158097 420.959 404.099 421.711 27 24 3687057 7829392.94444444 8551140.25663636 3486568.08333333 12878838.4588889 11526302.2316667 11129823.8268235 6852240.52699999 6231185.69444445 5914024.15266666 5834326.28055558 5278980.25694118 5313661.88888889 5574438.27747058 5000141.49188888 6311585.41500002 5587167.48333334 9859426.21842106 5231542.50347369 4063858.28333333 8422003.50063157 81177.8823529413 109811.075 41645.9661388397 168460.941176471 36774.5349121094 57931.1971333334 [428][M]+ [M+H]+ 290.12 5 15 4737 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-(L-Arginino)succinate C03406
M291T443 0.0118977629976963 7.17658268182642e-08 0.00216450216450216 5.61516388520183e-06 0.00565386624040257 1 1 1 2.20298442709361 Sc:Vv 0.118434844826361 0.0455058985175188 down 5415 M291T443 291.129380845663 291.117776619059 291.130697679307 442.9085 433.304 446.097 24 24 934577 3231036.14721054 2324315.0869751 2043311.59785714 4146981.1055 4637018.86799998 3781538.41560001 2383441.9455 2037960.71194445 2286341.78917647 2050307.97863158 2042206.53182352 1717533.30811765 1802690.72941176 2339580.72366667 1512160.80447619 1175895.895 2479041.46638095 1613784.075 1066536.54857143 1726597.392 69445.004 49893.0097058824 58048.035319149 89999.4126666663 18666.8542857143 61670.3716506958 [429][M]+ [M+CH3CN+Na]+ 227.108 [M+CH3CN+H]+ 249.09 31 9 955 TRUE FALSE 1 score{0.8771}adduct{(M+CH3COO+2H)+}name{Naproxen}labid{n00963} 0 1 1 Naproxen HMDB01923 Benzenoids C01517 22204-53-1 156391 0 - - 1 N-(L-Arginino)succinate C03406
M291T465 0.118906058624225 7.25026716583061e-06 0.00216450216450216 0.000101720037074786 0.00565386624040257 1 1 1 1.51042745286797 Sc:Vv 0.290029203622623 0.287686247954276 down 5422 M291T465 291.165670386921 291.164431223949 291.166375962512 464.941 458.931 482.165 24 20 19138 214754.403428571 121367.213709677 159706.918177419 90075.7600000001 153587.805219512 92700.0314285715 80379.6793939394 42630.9244666669 39712.3017142856 74603.4316071431 75676.6 56001.7168421053 45248.78390625 79771.095652174 83492.2247692306 141362.678362069 105214.468032787 105814.724651163 79094.5580749999 91962.8543703703 40064.4123720441 21281.1840904499 22315.7523106166 15913.843296596 29040.2221069336 10414.7626283707 [M+CH3COO+2H]+ 230.133 157 16 153 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 9 Dehydrocostus;Eremanthin;Dehydromyodesmone;3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone;Curzerenone;Furanodienone;Linderenol;Atractylenolide;Isodehydrocostus C09387;C09406;C09658;C15134;C16943;C16960;C16988;C17885;C17913
M292T141 0.0321817640106297 1.57005666585934e-05 0.00216450216450216 0.000166749378685712 0.00565386624040257 1 1 1 1.99622544433415 Sc:Vv 0.792793441339165 7.46639823414641e-08 down 5443 M292T141 292.093682086255 292.085839521086 292.094794246375 140.811 133.66 166.106 26 21 14511 196457.199 59270.0719245283 77757.182125 65502.9916363637 175909.615162791 98949.8333448276 30232.6806363636 30411.3087948718 36597.3480869565 27225.5543478261 23844.5053636363 90621.3179268293 128403.525860465 144708.21 72070.8 29431.7672727273 21126.8069876543 22142.3181818181 17263.4889545454 72158.6733846154 15540.2638084775 19980.7091064453 2915.9548 24381.0567598565 11843.7420419546 12699.6334954339 140 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic C15122
M292T169 0.13330726273422 0.00247679557003568 0.00216450216450216 0.00674406986119529 0.00565386624040257 1 1 1 1.50547243760517 Sc:Vv 0.135200496302439 0.113081051736882 down 5462 M292T169 292.176166871318 292.175361363213 292.186999686798 168.545 154.125 177.683 25 23 6770 32402.5120322581 27721.3530285714 24124.126 33142.4869047619 35843.553 26485.7801818182 19060.52808 24174.7458367347 23255.163627907 22691.7288648649 17342.5954545455 19471.08 18764.55 24107.5638461538 27077.0367 23799.95 29429.1457659575 32889.0957872341 17240.3491428572 23876.9672727273 6559.06986605737 1091.0256 10811.371754717 6286.46697998047 7353.78813934326 1111.5 [416][M+3]+ 9 1 27 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M292T275 0.10344850551877 0.000939189314192824 0.00216450216450216 0.00316391082147995 0.00565386624040257 1 1 1 1.54485819998591 Sc:Vv 0.651469565069455 0.0218709974920564 down 5434 M292T275 292.038926350523 292.033419641894 292.043703008194 275.2995 262.463 279.867 18 15 3077 24476.6953488372 2337.73209090908 12933.0336367958 6524.96533333333 16083.8129974365 12115.3526315789 18120.6351948052 10092.9347454545 4634.17726789202 3733.09200000001 3833.82611083984 5265.04199999999 5545.03911428571 6130.3483795166 9172.75347058824 7163.34722916666 8711.67305882352 8975.05199999998 7206.21736842103 11892.8340833333 3548.03254394531 1674.04499162946 384.073020603346 4527.02242511252 370.278856360394 1753.85882568359 [M+Na]+ 269.054 15 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M292T277 0.204092063977901 2.11009409656441e-05 0.00216450216450216 0.000202022608251692 0.00565386624040257 1 1 1 1.30635869978139 Sc:Vv 0.509498377140942 0.0701555864594239 down 5439 M292T277 292.072243680011 292.071359572793 292.073835331908 277.031 262.111 279.254 20 16 10936 65098.7482272728 22978.6145294118 27250.6259473685 27867.7506315789 43562.7584583334 34709.2071764706 44498.54804 31095.8115263158 14651.1201913016 13123.2 12229.0609100342 15743.9457058824 19702.2866842106 16891.6251027961 27678.7850909092 22299.76575 21533.0521052632 28970.5866666666 28070.5327487522 37274.2180434782 16515.1539611816 7882.72793717818 20022.48911982 16979.6549629543 8483.45380965523 15233.9544154576 [420][M+2]+ 45 2 316 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Proguanil;Cinnamyl C07631;C19374
M292T316_1 0.22593859114329 0.000957733118231207 0.00432900432900433 0.00320525712241511 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.32355016514158 Sc:Vv 0.550316454203483 0.0720292653233878 down 5430 M292T316_1 291.579796016728 291.570491390721 291.58204427611 315.576 297.309 319.957 26 23 8526 41719.6707222222 38162.6398421053 49426.2806666667 59435.9465294118 78756.2669387756 70969.4110322582 89232.0181666667 69804.3006774192 41694.3479393939 32066.778 22883.2068965517 57795.2897555555 36423.8711666667 11321.0902009187 37878.67112 39110.8343142856 46669.3943478261 48772.6813636362 32834.7211764705 26833.3947058824 52802.9542857142 12015.6607826087 4778.39147044994 8922.41999999997 3663.17716471354 4416.3815862069 [423][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M292T389 0.155715124676012 3.33583861511352e-07 0.00216450216450216 1.32024156140973e-05 0.00565386624040257 1 1 1 1.3390078832821 Sc:Vv 0.184704686344259 1.02889772115047e-08 down 5455 M292T389 292.149676838835 292.14854429785 292.150412404502 388.675 385.551 412.918 25 20 11970 67652.6320684931 69969.1187999999 92756.7898260869 63978.8429166667 53296.29235 74356.1225806452 38861.1677037037 37795.4336111111 30716.1127777777 23788.5585 27458.3642307693 40692.08825 27427.7590909091 35172.1698787879 44436.7419736842 26773.4830434783 139266.865 111474.784173913 28081.5581774193 32750.4723076923 10163.7978584536 10106.5178232501 12226.3922681808 8813.49341074626 11633.1552429199 10339.4559585109 [M+Na]+ 269.156 128 7 259 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M292T407 0.309112596286426 0.00573187385929567 0.00432900432900433 0.0131415056481551 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.06528402650315 Sc:Vv 0.439819752461903 0.117456850800445 down 5433 M292T407 292.020862899549 292.019547234885 292.022409386978 406.598 395.655 408.937 26 25 15037 29910.78125 23908.7594117648 18073.314 41215.7753499999 39186.5579999999 55622.735 17119.1332941176 11316.786 14394.165 17017.9999999999 16724.5376470588 28855.1083333332 37748.174117647 30174.6260869565 74278.3859999999 35402.9611764704 34962.615652174 54855.0142105265 63759.0868421053 37467.6145882352 54129.3027648926 7912.76263157892 19424.548 29874.0259999999 17630.9005 6516.70714285713 [424][M+1]+ 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 N-acetylglutamyl-phosphate N-ACETYL-GLUTAMYL-P 4 Brimonidine;N-Acetyl-L-glutamate;Mephosfolan;N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate C07886;C04133;C19007;C11467
M292T409 9.16956771471628 0.00113195136407428 0.00216450216450216 0.0036551365524365 0.00565386624040257 1 1 1 1.28173341469366 Sc:Vv 0.474474500681181 2.34412681340497e-08 up 5431 M292T409 291.974455288304 291.97380836663 291.976572185795 408.711 399.424 412.663 26 24 60470 12902.0799047619 7103.73000000001 16716.4815789473 8698.98611428572 7359.49117647056 5125.10769230769 5519.54722222224 12437.4725714286 12186.18675 11687.175 13763.85 10026.5378571429 7633.717875 24025.6177058823 3036.98538461539 36070.6014796666 6594.46888888887 10741.545 57232.890045166 5889.41024999999 104658.158 188872.32 40913.3482352942 101306.4 52369.3058333333 39154.8337058824 [418][M+3]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M292T421 0.0425096408877612 0.000210137732468995 0.00216450216450216 0.00101670342413086 0.00565386624040257 1 1 1 1.92040008245191 Sc:Vv 0.0821144725973544 2.15253415413592e-09 down 5452 M292T421 292.133203152398 292.122643543287 292.135298659081 421.046 405.498 421.714 24 24 418810 961949.444444444 964118.553263159 437789.202941177 1623766.91529412 1440560.19294118 1355257.90705882 838077.630117647 773054.001176473 719141.719999999 703311.516111114 682700.905624997 661407.805555556 701719.397499998 594823.726444443 759552.640000001 704306.211 1202576.35058824 667539.646777777 494592.33 1015971.98333334 225241.537841797 20598.2466666667 13512.1673142857 20986.5536842105 106289.424483236 14035.7136 [428][M+1]+ 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2 CPD-4283 6 Naproanilide;Strobamine;1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone;2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol;Mepronil;2,3-Dihydrothienamycin C10954;C10867;C14896;C15044;C18548;C20820
M292T443 0.0228870540326727 2.61583526014875e-06 0.00216450216450216 5.31163646866473e-05 0.00565386624040257 1 1 1 2.04830922529731 Sc:Vv 0.111123473177596 0.0514829896140316 down 5454 M292T443 292.132855755444 292.131543332304 292.143683889438 443.067 432.574 446.097 25 25 97676 397987.565636365 302896.788 247114.876285714 513608.911111112 558031.67736842 476778.303157896 287357.753250001 234064.050277778 265385.9595 248056.454117646 254490.045789473 218659.105736842 214355.347500001 281264.761 189418.871052631 136205.6276 305743.647714286 199192.668888888 108261.127125 202399.842312501 18314.0269565218 9572.21210526313 13557.0912000868 16993.4004 3141.07444444444 16305.677745098 [429][M+1]+ 31 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2 CPD-4283 6 Naproanilide;Strobamine;1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone;2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol;Mepronil;2,3-Dihydrothienamycin C10954;C10867;C14896;C15044;C18548;C20820
M292T466 0.213082294288582 2.00215360855426e-06 0.00216450216450216 4.39811084882625e-05 0.00565386624040257 1 1 1 1.26262582182792 Sc:Vv 0.2452163999769 0.172873635755415 down 5459 M292T466 292.168891381852 292.167938803509 292.171532207672 466.274 459.314 484.133 21 19 3417 14866.8396190476 19671.3375 23518.742 20076.048375 20077.63135 22095.271 12123.4564074074 8480.83178947369 16932.2465384615 13514.7394482759 13979.7999183674 8833.92000000002 10330.47752889 13871.53625 16201.5521351351 18304.0179032258 6728.15571428571 15297.7517241379 12248.105390625 15979.9720714286 6324.675 4138.80184597439 6086.88977989784 4045.26845374474 7575.53243286133 6222.50973946708 [M+K]+ 253.208 [M+H-H20]+ 309.172 64 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M292T86 0.225788790426417 0.00109778491411075 0.00216450216450216 0.00356156547043263 0.00565386624040257 1 1 1 1.09142593399757 Sc:Vv 0.0832384389691003 0.0738047574489303 down 5451 M292T86 292.128817877113 292.122352707129 292.12955752609 86.0315 73.605 110.315 16 16 7626 19369.7105 26071.1148571429 36573.4135945946 36660.0293181818 34779.2574222222 24056.9095454546 12292.4072222222 10057.2054545454 9292.65452380952 10810.069 9893.21154545454 10599.1111111111 9606.9039 9244.33066666666 408.8256 4632.15306091309 1801.49621052632 13662.5833236031 6539.00915985108 6722.02577150785 6276.11824626307 19544.6349533744 2900.10787763094 12589.4599260603 3985.38162994385 5301.20386804853 88 5 169 TRUE FALSE 0 0 1 0 - - - - - - 2 N-succinyl-L,L-2,6-diaminopimelate;7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2 N-SUCCINYLLL-2-6-DIAMINOPIMELATE;CPD-4283 6 Cyanotriphenylborate;Strobamine;1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone;2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol;Mepronil;(1R,6R)-1,4,5,5a,6,9-Hexahydrophenazine-1,6-dicarboxylate C13721;C10867;C14896;C15044;C18548;C21408
M293T142 0.0624935073310223 0.000470923008631018 0.00216450216450216 0.0018581603908119 0.00565386624040257 1 1 1 1.74047769501147 Sc:Vv 0.612885314567875 0.101068227568748 down 5486 M293T142 293.090259475806 293.082895722878 293.096975614559 142.007 123.425 173.578 28 22 8969 130240.988265306 42550.8096 20397.5263157895 55305.7853703704 123278.900192308 64867.2 40219.370625 24643.3542727273 26091.9155882353 15932.4042105263 18261.03825 59222.0571428572 87471.0832380952 53213.392 38920.21875 5687.3139375 12448.215 68460.6979629629 18893.488952381 36718.6267826087 21907.7907943726 16454.2292286943 16749.5654623849 4788.80955882353 1169.50246153846 21645.0974005622 [M+Na]+ 270.1 140 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cyclo-acetoacetyl-L-tryptophan CPD-17072 1 Dihydroxycarbazepine C07495
M293T161 0.0612151787177805 4.39403822632582e-05 0.00216450216450216 0.000335459139135796 0.00565386624040257 1 1 1 1.75167588125759 Sc:Vv 0.746491166229186 0.0781152851610637 down 5480 M293T161 293.053856926574 293.050258812593 293.055024016133 160.873 144.588 182.575 29 25 28515 123194.617676471 67242.6728000001 38467.8946666666 174152.011243243 269013.22 260194.300275 292393.098 206289.44483871 79106.3880344828 55550.5852758621 45468.3827777778 143272.784032258 130812.688314286 15824.6177142857 99794.8915384615 131890.629714286 102915.786580645 199221.72655 207326.75671875 78974.5258928571 30844.7845454545 8152.87703703704 2772.00806451613 9219.26870588236 11422.100382487 2230.54658823529 [430][M]+ [M+K]+ 254.088 33 13 370 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 9 1,8-Dinitropyrene;1,6-Dinitropyrene;3,7-Dinitrofluoranthene;3,9-Dinitrofluoranthene;1,3-Dinitropyrene;4,4'-Dinitrostilbene;(5aS)-5,5a-Dihydrophenazine-1,6-dicarboxylate;2-Hydroxyfelbamate;p-Hydroxyfelbamate C14423;C14424;C19234;C19235;C19408;C15296;C21410;C16582;C16584
M293T214 6.79841432810895 2.15956321014551e-05 0.00216450216450216 0.000204592946508306 0.00565386624040257 1 1 1 1.26863703944931 Sc:Vv 0.251963611222986 1.02509152378359e-08 up 5492 M293T214 293.116078474147 293.11423505276 293.118125867107 214.247 197.079 231.974 32 26 58529 12006.6033333333 21862.6657894737 21934.0488888889 10270.4222222222 8815.0588235294 8995.49000000001 34910.8061052632 35527.5670555555 47561.1023684211 63413.0147368421 60305.8944444445 39487.4066666666 37287.3194444444 47321.7694444444 13495.8933333333 8524.48910526315 24323.529047619 3468.43538461538 2254.42735714286 10559.2625294118 192729.586578947 138491.898 53491.6799999999 124781.688 66364.8 87366.7596000001 [434][M]+ [M+CH3CN+H]+ 251.081 69 10 144 TRUE FALSE 0 0 1 0 - - - - - - 2 (1E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione;4-[(4E,6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]cyclohexa-3,5-diene-1,2-dione CPD-12207;CPD-12204 2 Coumatetralyl;Ferimzone C16806;C18579
M293T278 0.0796807824573181 8.18561450828621e-06 0.00216450216450216 0.000109486086204688 0.00565386624040257 1 1 1 1.74096517139406 Sc:Vv 0.453269763346916 0.0975104755656396 down 5482 M293T278 293.071032144873 293.06508562162 293.072403434119 277.713 261.3 281.087 25 22 15720 79036.35125 34748.1892592593 43442.4606000001 42972.2850526317 69431.3276595744 46773.7200434783 49408.3082857143 25511.1912096774 15719.4424072266 20770.7767678966 16007.93535 27150.5474390244 35291.9070000001 48910.3369565217 44384.4739 23542.9753000001 26887.9786682129 43109.4713636364 39717.7359999999 32681.9975625001 9493.4155263158 8029.0951875 5317.79938095239 19935.4349523809 7498.73582967122 18654.6981739131 [420][M+3]+ 45 13 20 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Etrimfos;10-Hydroxycarbazepine;Thiamylal C18985;C07493;C07846
M293T302 0.197744231507439 3.61899301997801e-05 0.00216450216450216 0.000296092560444548 0.00565386624040257 1 1 1 1.18738032034719 Sc:Vv 0.329574576301447 0.0548469146458466 down 5479 M293T302 293.034138483368 293.030331787896 293.035085214634 302.232 299.815 319.192 19 19 15379 13224.599 14226.6555454545 33032.0468888888 22792.7315882353 18140.5378234863 13145.4079704285 6867.23056249999 10286.6185714286 19675.6617647059 19533.5825263158 19573.8716875 15603.465 22201.4625263158 16806.9533333334 38896.3304117646 70390.2543157894 17604.0275115967 20287.5243529412 25408.9380625001 7742.24192307691 7002.09657669067 3734.98700714111 4527.50799999999 6160.27355194092 10300.6323529412 3482.49372414982 [M+CH3CN+H]+ 251.005 [M+K]+ 254.067 [M+Na]+ 270.038 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 UO2+ CPD0-1437 0 - -
M293T316 0.200589742596377 0.00122965005918197 0.00432900432900433 0.00389256751367862 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.34827777063966 Sc:Vv 0.498239326471029 0.147267121692967 down 5467 M293T316 292.574724955097 292.571942226826 292.576288880414 316.004 304.682 320.935 23 21 4636 17100.5742857143 17236.0500000001 14391.2914285715 27677.7894193548 19680.7347058824 31958.2576046511 33723.5082580645 32889.3668709677 16669.2696 14257.2513453166 8351.86578947369 28102.288225 21924.21875 7190.75505663001 19319.6514096467 18928.8203846154 28930.616 26168.4168400001 21243.3856923077 19614.4869230769 21247.0727222222 3012.23 2974.46267573039 4783.3959 1288.10342857143 5426.87587738037 [423][M+2]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M293T40_2 3.76313115912272 0.000591427785109775 0.00216450216450216 0.00222723141240731 0.00565386624040257 1 1 1 1.03538937873944 Sc:Vv 0.17205880304345 0.172330399694956 up 5497 M293T40_2 293.137421701949 293.12979894837 293.140172116155 40.04 30.886 64.423 30 21 17583 2518.03125 4648.77645991399 4369.64465045929 2287.30576470588 6819.19312591553 4540.01826086956 9436.16 15297.8417692308 9871.52505555556 11507.2371428571 9827.3322 10614.8475 9542.5067755102 11604.5658888889 1829.1312 4766.74636363636 7265.30789473685 1758.21818181818 6902.805 5357.32032142857 36823.1661538462 33041.00568 14715.1669101715 10594.08 11366.4273920695 21032.9668125 [M+Na]+ 270.148 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M293T407_1 0.00921369734888883 1.18634435571657e-05 0.00216450216450216 0.000138508928192727 0.00565386624040257 1 1 1 2.181832758458 Sc:Vv 0.815034446775989 4.53316078364964e-07 down 5473 M293T407_1 292.977421406385 292.971665920477 292.979711088398 407.275 400.073 421.696 15 14 9387 20774.3575012207 17225.5566864014 13097.0960582386 2814.31800000002 32142.1114169034 4265.29499999999 2768.38571428573 4914.80950000002 13189.5416259766 13917.3235584606 2984.42727272728 3171.86428571429 26217.4564985795 14958.3201349432 3638.74153846155 2677.82900000001 21069.1136067708 35525.6622161865 39629.0520463423 28773.89453125 9163.75199999999 14717.105 3830.50285714286 6756.18285714286 3671.65244444447 3048.09142857141 [418][M+4]+ 16 2 21 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M293T407_2 0.226422491022035 0.000183081515528159 0.00216450216450216 0.000917123723078213 0.00565386624040257 1 1 1 1.18235472010756 Sc:Vv 0.362901556208905 3.4472474136274e-08 down 5475 M293T407_2 293.017332501873 293.011452890548 293.018758981463 406.501 395.655 422.487 26 25 10960 23473.140625 19174.7241176471 16035.84 34692.1176000001 35966.3583333333 42825.8396363636 17776.8908333334 8790.53600000002 11749.3141818182 14488.173 15259.5654545454 17339.0100000001 27176.11 23791.3599999999 56600.8352380953 29602.307368421 31607.04 40452.192 46375.1613000001 31375.1788235294 8326.37220001221 7449.96000000001 11994.4 24618.3267272728 15233.96 15689.3058823529 [424][M+2]+ 16 2 113 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M293T421_1 0.0860044352221958 1.11971472034442e-05 0.00216450216450216 0.000134882028351325 0.00565386624040257 1 1 1 1.59835468977105 Sc:Vv 0.0714227176319381 0.015402486791016 down 5498 M293T421_1 293.134077660391 293.132031443694 293.135063979579 421.074 420.376 431.66 23 23 71670 161182.78 164448.327473684 69084.4687500001 277630.021666666 239364.558823529 216614.710124999 141709.029 125116.149529412 120017.897833334 116826.5 112726.522222223 108660.667368421 114504.967470588 110595.609473684 132812.16 102191.833333333 192409.415789474 117794.422352941 82817.4161290322 164125.726666667 30609.6261332194 16300.4587783813 15828.9607627119 19460.5556190476 29470.6841926575 23029.5256190476 [428][M+2]+ 5 4 754 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Cardiospermin;Sarmentosin;1,6-Anhydro-N-acetyl-beta-muramate C08328;C08340;C19769
M293T443 0.165331217060819 4.38922155221248e-05 0.00216450216450216 0.000335459139135796 0.00565386624040257 1 1 1 1.42482534813964 Sc:Vv 0.0866145280303555 0.0577030752827802 down 5499 M293T443 293.133928713012 293.132069384786 293.135152228168 443.2295 433.29 446.097 22 22 26200 66711.5810500003 48131.608888889 38389.4210526317 91453.4833333334 93076.5573684209 85761.6000000002 48550.3162941177 41244.6459333332 47253.6111250001 39578.1363888889 41562.9417999999 37563.9073750001 39951.095 43670.8738125001 30048.4399999999 20563.8900000001 55278.3402000001 33498.2083333334 20966.4710909091 36159.5122222223 22363.14294 13605.7945555555 29878.1553308824 7623.86946614583 12300.909702301 12124.5872573853 [429][M+2]+ 31 5 952 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Cardiospermin;Sarmentosin;1,6-Anhydro-N-acetyl-beta-muramate C08328;C08340;C19769
M293T453 0.128198366457076 0.0167018797868291 0.00865800865800866 0.0318720987913894 0.0176845392272772 0.944444444444444 0.75 1 1.07560607494311 Sc:Vv 0.488649626388007 4.28494475274348e-09 down 5490 M293T453 293.09774863458 293.096593218559 293.104004098902 453.466 448.812 455.151 15 15 160263 115882.0464 56019.251626151 987875.997419356 103861.039107103 52796.0497333333 96211.7263002749 130527.606566667 89445.4892333333 77559.6782068966 75333.7043931749 66943.6717563205 100367.288185185 141571.44 4189.43999999996 584841.98142857 1186179.302 67290.4987307692 34207.220275862 76253.5963666668 188567.536 17004.3273428458 14071.6216724537 11920.111328125 23301.109916687 8679.69595825195 13041.2256551889 [M+H]+ 292.094 29 11 1279 TRUE TRUE 1 score{0.9187}adduct{(M+H)+}name{EDTA}labid{S0347} 1 score{0.9181}adduct{(M+H)+}name{EDTA}labid{S0347} 1 1 EDTA HMDB15109 Organic acids and derivatives C00284 62-33-9 6049 0 - - 2 Dihydromikanolide;Picrotoxinin C09397;C09529
M293T463 0.0107859477262933 7.04532904448442e-09 0.00216450216450216 1.62415556031379e-06 0.00565386624040257 1 1 1 2.24154219411274 Sc:Vv 0.186034601675156 0.0453869619580959 down 5505 M293T463 293.181398820151 293.172732377528 293.182103886135 462.628 459.971 469.349 25 25 84336 472467.933520001 396452.359304348 359674.625333333 687901.206967743 800296.784265306 529795.012720001 234673.491 227422.320545455 263531.127391304 238414.813043478 250298.560555556 249524.68125 184740.19047619 135117.719047619 186629.25332 177135.892181818 335835.741935484 209891.11304 177474.05856 318784.517333333 10881.4671578948 4054.29 5498.06912508878 4152.35882352942 3430.27866666667 2242.85928571429 [435][M]+ [M+K]+ 254.215 [M+H-2H2O]+ 328.19 127 13 365 TRUE FALSE 1 score{0.8179}adduct{(M+NH4)+}name{.gamma.-L-Glu-.epsilon.-L-Lys}labid{n01219} 0 1 1 .gamma.-L-Glu-.epsilon.-L-Lys - Organic acids and derivatives C04583 - - 0 - - 1 Thioperamide C17933
M293T514 0.0528118099704331 6.27808370884229e-05 0.00216450216450216 0.000426162991713966 0.00565386624040257 1 1 1 1.88706064086889 Sc:Vv 0.59139167015211 4.767341190841e-08 down 5478 M293T514 293.031531685361 293.029988881487 293.036450385211 513.804 497.845 533.062 27 23 3417 22682.5527500001 12038.1104545455 11206.6 18534.1170909092 36490.0982089552 26822.9018181819 30400.3637419354 17684.4590784313 10362.8036521739 13335.4827931034 8684.35077777779 13447.9872 27547.5588181818 2801.0675483871 16527.1470882353 9139.81949999995 13989.3092307692 13136.02125 12179.2549999999 14898.9796 1764.90076923076 2762.49348033558 903.757600000005 2649.89064996893 3119.4525318975 1608.9521111111 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 UO2+ CPD0-1437 2 5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene;Calcium C04711;C18380
M294T213 7.12206704600035 3.57348835829475e-05 0.00216450216450216 0.000293595406208744 0.00565386624040257 1 1 1 1.37423129280811 Sc:Vv 0.30502553200497 0.297829300902711 up 5525 M294T213 294.119073965022 294.116583851515 294.120410525896 213.241 194.842 221.651 27 22 7853 1765.99384615385 3927.20147368421 5130.468 1405.77 1979.70666666667 2198.5195833094 7252.62442105263 6518.07954545455 12270.8246341463 9716.72470588233 7308.13500000001 7159.24666666666 13484.5015151515 7182.06999999999 2956.18061538462 2066.75244818793 4457.30210526315 1453.85801866319 883.226943969727 2176.30809090909 25328.2592307692 20644.9833333334 21367.3036363636 24307.404 26127.0625 49345.0996721311 [434][M+1]+ 69 2 177 TRUE TRUE 1 score{0.9993}adduct{(M+CH3CN+H)+}name{Inosine, 2'-deoxy-}labid{n01088} 0 1 1 Inosine, 2'-deoxy- - Nucleosides, nucleotides, and analogues - - - 1 hypoglycin B CPD-9700 3 N-Acetylmuramate;L-Pyrrolysine;Ranunculin C02713;C16138;C08512
M294T237 0.231468293813896 5.5091656345801e-05 0.00216450216450216 0.000391130799310135 0.00565386624040257 1 1 1 1.20375841486704 Sc:Vv 0.232252909640145 1.66816822317723e-08 down 5531 M294T237 294.169551336702 294.167763897722 294.170511670406 236.784 228.724 239.712 13 13 4250 6477.47523408778 8875.76519393921 6769.53724911338 15169.202 11119.5638095238 7433.37952941176 6280.6256875 3902.17953846153 3689.0424 4989.3911111111 4559.31293333332 2998.26692307692 5672.291015625 5345.33580106847 6789.0212504069 8358.13020234949 4183.54888888889 4932.29534042553 3267.79956521739 3720.18200000001 6609.48351890162 5247.36534118652 4358.85846625434 6578.76282755534 5274.18273443925 4353.50486924913 [M+H]+ 293.159 39 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 4-coumaroyl-3-hydroxyagmatine CPD-12237 0 - -
M294T25 0.0102330673412459 0.000210483351596677 0.00216450216450216 0.00101711991973783 0.00565386624040257 1 1 1 1.79608610861022 Sc:Vv 0.171980287451577 0.0938196882315985 down 5512 M294T25 293.959020273083 293.95851749525 293.959625513946 24.935 24.009 26.379 19 19 23214 660.355111111111 12066.362 2026.38916666667 19351.6492307692 15657.9041666667 1602.328 24437.2 21212.0505 22391.2825714286 20054.0469230769 18825.3835714286 18452.141 18784.6164545455 12078.262625 15776.0264444444 19093.8366 491.491773414612 5058.704 52486.3607142857 2537.96666666667 70.8162117004395 34.1732675552368 37.8284856796265 285.052378972371 24.6165542602539 82.4670817057292 [436][M]+ 30 18 75 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M294T313 0.0457447432937437 0.000167032696838419 0.00216450216450216 0.000860244035481915 0.00565386624040257 1 1 1 1.87594220398917 Sc:Vv 0.388007794934745 2.09145553531074e-08 down 5510 M294T313 293.575038837002 293.569785444184 293.576672909912 312.8605 295.272 320.896 28 25 109361 433900.5 298941.734736843 258398.4025 238091.01531579 350379.965157895 285610.205263157 319542.070263157 322212.217166667 246281.061111111 195478.728888889 173457.973333334 233440.2785 199298.650157895 49636.9785789475 171490.825368421 119997.723631579 214849.931578948 122966.718947368 437121.406526316 250971.5592 24843.3376153846 11815.7787777778 2000.66 12829.0933333333 4103.04185655382 12430.748125 [423][M+3]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M294T322 0.163849056149277 0.00130838752813522 0.00216450216450216 0.00408897186823121 0.00565386624040257 1 1 1 1.31527403681898 Sc:Vv 0.309471909085593 0.291178543584805 down 5528 M294T322 294.154060331263 294.15184362473 294.155915130551 321.929 315.232 323.775 25 25 25289 14486.7243125 15791.2299999999 28011.2658928571 28473.5766 39537.4474999999 69744.7053333333 14869.96 19574.9417142857 33391.3999999999 31344.9576923077 31497.3363157894 31236.666647059 20113.9847368421 37466.2114210527 14319.3492 16102.68 24351.342125 25706.2028125 11731.4453571429 20217.2968421052 11382.4928571429 10392.264 1370.23791503906 15077.1746000001 6978.14296000002 6407.467375 [438][M]+ 25 1 240 TRUE FALSE 1 score{0.9934}adduct{M+}name{Ile-Tyr}labid{n01357} 0 1 1 Ile-Tyr - Organic acids and derivatives - - - 0 - - 0 - -
M294T348 4.84468063161579 0.0043509468673494 0.00865800865800866 0.0105450592289068 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.12415967041857 Sc:Vv 0.0782962371009898 4.58347596191118e-09 up 5516 M294T348 294.036748169045 294.035463883072 294.037790895397 347.652 331.523 352.145 37 26 164792 64915.8940000001 112017.63 146136.2325 35103.9452941177 13983.04 82289.5300000002 285064.605500001 312786.026 300704.962440001 275034.321578947 277286.0682 322871.896300001 288708.795714286 327209.988 65871.5062499998 11115.8594117647 90311.2213499998 245413.4401 138889.918125 127763.776 442108.809473684 353632.657368421 606984.053 127703.188148148 767936.740499999 577560.758823529 119 11 81 TRUE FALSE 0 0 1 0 - - - - - - 1 N-δ-(phosphonoacetyl)-L-ornithine N-DELTA-PHOSPHONOACETYL-L-ORNITHINE 0 - -
M294T41_1 0.182875920675686 3.21945656519548e-05 0.00216450216450216 0.000273886764377737 0.00565386624040257 1 1 1 1.27213191538091 Sc:Vv 0.205666574449953 0.206588685639668 down 5522 M294T41_1 294.099813070625 294.091030202905 294.101846936211 41.24 38.676 55.597 19 18 31551 42740.21375 18334.26864 32397.1405 32581.937 63653.2211644099 48329.66675 22449.8616774194 17758.8948837209 21767.382 14186.7866666667 19680.9646111111 15250.6843076923 25399.4231489362 15403.1861428571 9563.30585932732 2280.425 6434.01883131882 17903.65625 17564.8573888889 12169.2416666667 12007.6025788443 4262.7392 11346.8744889668 6749.44744520921 7515.36337692261 13432.7740139771 [437][M]+ [M+Na]+ 271.103 10 4 238 TRUE FALSE 1 score{0.8493}adduct{(M+CH3CN+Na)+}name{Pro-Asp}labid{n00968} 0 1 1 Pro-Asp - Organic acids and derivatives C20921 - - 2 heptaketide pyrone intermediate;heptaketide pyrone CPD-11566;CPD-11554 2 (+)-2,7-Dideoxypancratistatin;Triadimefon C12256;C11156
M294T463 0.0697744616358752 7.96483896003345e-08 0.00216450216450216 5.88332032971669e-06 0.00565386624040257 1 1 1 1.76981630179765 Sc:Vv 0.158048079529071 0.0773020354535665 down 5532 M294T463 294.184502387676 294.18354967479 294.185949558942 462.7235 459.314 465.419 20 20 11881 75891.4201081082 58382.5152000001 59164.0198648648 94605.199730769 115415.247972973 84446.8780277777 36033.0130434782 32018.9426666667 39626.29848 31427.5416666667 36399.7293023256 39593.8983749999 32543.6104444445 22767.3439285714 30281.22 23798.9445217391 47389.4855555555 31796.46596 25059.91792 42689.1403846154 7611.85914738973 6530.70351806641 4392.68177286784 3360.25028864543 7545.09726969401 3416.39376126803 [435][M+1]+ 127 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dextromethorphan;Anacyclin C06947;C08396
M295T158 0.356720536138195 1.67760492846363e-05 0.00216450216450216 0.00017408297567473 0.00565386624040257 1 1 1 1.020179171666 Sc:Vv 0.250099785753272 0.251778531327101 down 5569 M295T158 295.164710640376 295.162284558826 295.169293575398 157.841 153.74 162.027 22 22 3417 16156.2306666667 11766.67776 20072.52 13176.4909090909 11195.9885 12998.80675 7406.3115 11728.368 8360.60178947369 7037.86342857142 13418.256775 8093.81176470589 11708.0859375 8616.4348235294 8780.05066666667 7976.26485000001 8844.43011764704 8133.84 2862.75238888889 10753.076 9437.52197265625 6698.66110038757 5860.60961538461 5760.88031616211 9096.16298217773 5101.36290322581 125 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 17β-estradiol CPD-352 5 Estradiol-17beta;Estradiol-17alpha;19-Norandrostenedione;Estra-1,3,5(10)-triene-2,17beta-diol;Estra-1,3,5(10)-triene-3,16beta-diol C00951;C02537;C14500;C15129;C15261
M295T211 4.36065819653181 1.97322703054467e-07 0.00216450216450216 9.99781065690875e-06 0.00565386624040257 1 1 1 1.28316569510393 Sc:Vv 0.358226485689585 6.48097230260674e-09 up 5570 M295T211 295.164482848741 295.162933390295 295.166540066648 210.61 200.711 218.419 21 21 2790 3735.98707142857 4587.54119873047 4511.66174316406 5195.68378378378 6043.39327777778 3270.39688110352 5200.7514 5931.84876190476 7181.45083333332 8360.67428571429 10274.5940869565 7802.14464705883 4926.51805263158 12637.30325 5482.64333333333 4459.9663066864 8110.375 2325.59105882353 2664.10034238375 10128.8244146341 18527.7568837209 13076.37 12761.9625 17780.4091304348 18459.5354827586 18308.375 [M+K]+ 256.204 152 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M295T231 0.281995481291458 0.000956507353570543 0.00432900432900433 0.00320207054632449 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.05304948273369 Sc:Vv 0.55217723091929 0.257458978883417 down 5559 M295T231 295.114237780384 295.111350497826 295.115402963779 230.868 212.823 233.541 16 15 8891 14105.2255454545 12493.0668125 17704.96875 4424.406 9363.90037536621 8372.90249999998 13183.5512142857 7892.00314285717 3706.64977349175 7946.68 4550.84622222223 3617.73122151693 3261.30109090909 3967.24829101562 3415.91249999999 2270.57294040256 5980.59651565552 6264.41666666667 2442.04639583333 6768.2355 4672.55379740397 6164.35714285714 3145.87215423584 4066.65658950806 1818.919480896 1928.81736894087 [M+Na]+ 272.117 146 1 118 TRUE TRUE 1 score{0.9783}adduct{(M+H-H2O)+}name{Tyr-Met}labid{n01451} 1 score{0.9702}adduct{(M+H-H2O)+}name{Tyr-Met}labid{n01451} 1 1 Tyr-Met - Organic acids and derivatives - - - 1 indole-3-acetyl-proline CPD-11231 1 Sotalol C07309
M295T303 0.0550319195111325 2.53724635505443e-05 0.00216450216450216 0.000228585481964559 0.00565386624040257 1 1 1 1.77554882964428 Sc:Vv 0.622401082831755 4.10985784101961e-08 down 5536 M295T303 294.577487964725 294.575334940526 294.589247816369 302.7265 300.636 318.153 30 21 30735 20317.36 65187.311111111 22669.1823529412 36330.8010000003 68900.9919999999 93318.1363333335 64814.7544117644 40484.4806666666 23973.0053333333 20094.3377142857 15826.1357142857 25777.0005882353 24081.8590555555 6320.06657307943 20703.4846153847 18044.4615 40943.5000000001 37954.6954999999 32080.0294736841 30797.8892307693 5813.19990234375 1837.64350992839 2616.19800000001 3343.16132202148 1517.028 3641.05748558044 [M+2Na-H]+ 249.607 [M+Na]+ 271.587 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M295T317 0.270057370200594 0.000769780922537845 0.00216450216450216 0.00271618076418891 0.00565386624040257 1 1 1 1.03462259826635 Sc:Vv 0.177433725887498 0.0151429209150041 down 5553 M295T317 295.086486132687 295.084321672312 295.091937363998 317.072 313.265 320.076 23 23 9570 40213.5892499999 68214.9114705882 80624.8637222222 34651.6779166666 71458.6303333333 30327.6535714286 53217.4178000001 47048.3769411765 35716.9486153846 34454.7982222222 34693.3914482759 44191.55 36797.8751071429 30065.9809977214 11976.741 28235.1434823495 41243.8257239206 48826.14 6565.1251111111 10003.7547857143 18403.56 10306.4375 23754.2413043478 18682.617421875 19010.5414848485 7862.49374999999 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 ancymidol CPD-4022 6 Cyanthoate;TRAM-3;Ancymidol;Albonoursin;Triphenylethylene;7,12-Dimethylbenz[a]anthracene C18974;C13785;C18774;C20520;C14134;C19488
M295T34 6.48255574904798 0.00228959411901466 0.00432900432900433 0.00634427481905619 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.34525359198792 Sc:Vv 0.297705051928787 0.143764986044786 up 5577 M295T34 295.262453022428 295.260955064692 295.265495807292 34.0865 31.742 37.035 26 26 18889 1183.8504 11435.8908333333 885.0655 4398.22204545454 2350.63333333333 5528.86133333333 8247.95166666667 6596.73692307693 2805.55555555556 4339.3454 4141.85869565217 5018.358 5496.61411764706 5104.9375 30913.9810909091 10997.4709090909 10959.8180952381 18395.3152380952 17940.862 1803.28714285714 16336.9423636364 33505.323 78140.99325 38646.1119545455 59262.5523809524 48217.930875 [M+K]+ 256.297 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M295T41 3.69007745037128 0.00297712917342721 0.00216450216450216 0.00777133829750971 0.00565386624040257 1 1 1 1.01470216539148 Sc:Vv 0.0820496148235026 0.0111601919174313 up 5565 M295T41 295.132287464421 295.130254333814 295.134089503556 40.777 31.231 43.356 15 13 4465 10210.7585807469 5357.2878919329 8489.17062123617 6869.30978658925 11960.9775621241 9140.63953432829 10613.9577894737 10847.3178571429 11372.0842181239 12377.4243947368 12410.0641290347 12363.0912288797 11766.8077692308 12513.963 6662.22569601876 6482.33977890015 27477.2145263158 6465.38080215454 5703.74197354524 11596.6733333333 16287.186 48228.5243636364 53559.2763257576 66871.025826087 22890.5252380952 25520.2830909091 10 5 440 TRUE TRUE 0 0 1 0 - - - - - - 1 1-phenyl-7-(3,4-dihydroxyphenyl)-hepta-1,3-dien-5-one CPD-12202 6 (2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone;2,2-Dimethyl-8-prenylchromene;Methallenestrilphenol;(+)-Methallenestrilphenol;(-)-Methallenestrilphenol;Metazachlor C15049;C09003;C14719;C14888;C15153;C10948
M295T466 0.156697495439242 0.0118028659506876 0.00216450216450216 0.0238512023001433 0.00565386624040257 1 1 1 1.0454051343091 Sc:Vv 0.226508995264245 0.134023807182624 down 5567 M295T466 295.149552101833 295.147812825525 295.151150501863 465.7865 462.764 467.594 16 16 28157 39258.8307692308 17638.39768 13235.6353759766 61589.445909091 51070.8938275863 206359.032 32071.0974117648 49404.9079909552 52777.3948669434 55282.7781356812 45897.1930803571 62551.0133514404 42556.5483333332 33512.9585 12255.848 9465.42514285713 7911.70933333337 12179.44175 15789.436007413 10736.7490909091 14699.6490735506 9102.01333333336 8321.20516325298 6694.98930760434 9275.9681818182 7662.6822580645 [M+Na]+ 272.167 64 2 175 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M295T69 0.223662260117822 4.00774834791146e-06 0.00216450216450216 6.97028066958506e-05 0.00565386624040257 1 1 1 1.24249067494 Sc:Vv 0.257745631569037 0.262614327026358 down 5564 M295T69 295.138084222737 295.131635634742 295.13894517913 69.0055 55.122 77.609 22 21 16819 110459.32216 89043.7486122449 92287.6115 53177.2715348837 124398.053181818 70705.7608867925 46821.6506739131 73133.4265178572 27797.267368421 45794.0892121212 40662.4766842105 45055.1816181818 50078.932265625 44660.2349423077 32551.1719615384 18236.9599019967 43807.1260465116 39783.955862069 12618.2530384615 59251.632 33582.8831056448 32565.6857971014 25178.5751261902 21823.2440338135 19770.5794 30890.494245004 [M+H]+ 294.129 48 11 78 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M296T161 0.109220718973656 0.00507090805414483 0.0151515151515152 0.0118928118876084 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.53941900294994 Sc:Vv 0.542260253761001 0.178161158860538 down 5584 M296T161 296.028054564798 296.018486516163 296.029075509495 160.885 145.412 179.01 15 14 3417 5002.61 7694.622 2281.97726122538 8668.78126315789 33092.2321590909 21757.2622325581 7474.31823529414 6789.9524 2967.93029785156 1873.05163574219 2846.59384231567 4821.28770833334 4432.90101369222 1131.65300157335 4387.96393500434 4166.60444444445 2897.70545454545 11266.6937142857 10875.7316666667 1014.22 215.517150878906 195.077689034598 558.174910045805 2648.89336111111 0 376.294976806641 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-C-methyl-D-erythritol-2,4-cyclodiphosphate 2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE 4 Orbencarb;Thiobencarb;Validamine;2-C-Methyl-D-erythritol C11087;C14428;C21216;C11453
M296T25 0.0630109269089294 0.00455054236494596 0.0151515151515152 0.0109073856441732 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.3424571246389 Sc:Vv 0.186845816239747 0.0788106956989491 down 5580 M296T25 295.954708219557 295.953710856816 295.955367206851 24.935 24.401 27.119 15 15 3863 193.88535962786 2582.84981818182 487.527159690857 4017.98928571429 2986.75657142857 267.647899974476 4732.29821428572 3843.04181818182 4234.15752941177 3854.99890909091 3785.95384615385 3888.96738461539 2779.935 2460.4035 3250.2938125 3724.79849357605 200.58218869296 761.377692307692 8962.3825 577.811055555556 34.7869110107422 268.136980056763 16.0290193557739 273.26436252594 63.3087289810181 12.205499013265 [436][M+2]+ 30 6 58 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chlorothiazide C07461
M296T303 0.170034353317862 0.00152581455041067 0.00216450216450216 0.00459211815882087 0.00565386624040257 1 1 1 1.46475858986875 Sc:Vv 0.732231775187662 0.0675984430706858 down 5587 M296T303 296.043497903867 296.042947395137 296.051114147659 303.246 300.835 320.011 22 22 14353 44713.371409091 36416.2988636364 23806.50495 32845.0148571429 48367.9198095238 53385.013263158 80719.2070000001 55576.4577142857 23783.0761764706 18520.5086956522 14420.3472727273 33225.8321999999 33171.6147 3720.40957142856 32352.0301428571 24167.1035294118 26999.609054054 40469.4272380952 34975.1288571428 29694.1248 17010.1591578948 4974.42864990234 1613.04 8501.625 1868.85806274414 6030.55067138672 [M+H-2H2O]+ 331.056 17 4 174 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M296T31 0.258314035375184 0.000611823610357395 0.00432900432900433 0.0022813860409045 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.07373743972637 Sc:Vv 0.0956236327165017 0.0911657399737835 down 5594 M296T31 296.098247821134 296.095292271712 296.101272708545 31.409 30.169 47.671 29 26 17172 11107.3676470588 24642.5441818182 16687.7772352941 32112.8718181818 32579.0153846154 11830.4934 9736.467 10249.2297435897 11617.8101590909 11934.2761290323 9471.78181818182 10640.2997368421 9598.03680000001 9578.0923076923 6833.8226 2722.313 2553.19166666667 9526.71375 5826.19976470588 4456.3449 4534.6126 6131.28705882353 5560.59538461539 13618.3036666667 5099.79888888889 7285.02965217391 [M+H-H20]+ 313.107 2 1 102 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M296T33 0.225851392644765 0.00130646748560223 0.00216450216450216 0.00408622990907832 0.00565386624040257 1 1 1 1.15288165401801 Sc:Vv 0.578048418006969 3.16683332604724e-08 down 5609 M296T33 296.258021659718 296.255237533929 296.266724030831 33.339 30.768 45.211 28 26 6141 3899.44533333333 11245.3614411765 3496.10666666667 10680.1883953488 7524.12142857143 9527.74826086957 8012.59555555556 4508.6772 4280.9682 7675.94930232558 5580.8656 3400.99454545455 16654.588 9954.41902631579 18003.0600555556 14159.1892962963 12911.1274285714 16377.1235294118 12582.38 5784.09375 5221.05375 13464.6157894737 22315.9785 18831.2772727273 9484.31957142857 11460.819375 [M+Na]+ 273.273 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M296T37 0.263900438540008 0.00151722886388421 0.00216450216450216 0.00457519968994423 0.00565386624040257 1 1 1 1.09764338194065 Sc:Vv 0.748146421755128 2.03292177747277e-08 down 5607 M296T37 296.193879343003 296.188456684955 296.197551870825 36.982 34.088 39.045 13 13 5664 6040.68619047619 6811.49069034352 6178.98476 9345.72295570374 4240.28 6810.69028911591 3232.54105263158 2088.437625 3409.52142857143 5070.62842105263 3998.35208333333 3779.42103846154 14485.0279096876 10103.8248825073 3845.64753658537 2616.89842105263 16567.0604621887 7152.71944942474 8848.64468994141 3087.50909090909 8940.08564967201 9778.8798789978 13779.8359970093 3600.47 16079.0336560701 16022.671713935 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M296T392 2.65428490888949 5.22329062315979e-05 0.00216450216450216 0.000376749864150243 0.00565386624040257 1 1 1 1.05548350220283 Sc:Vv 0.0627055662193631 8.02549837320826e-09 up 5589 M296T392 296.06549395358 296.064554486717 296.066843236212 392.447 390.307 395.867 26 26 413468 826615.220952381 604302.1875 496349.704000001 1031335.03433333 996136.4625 823942.6125 1324733.34022727 1381470.01622727 1396863.10509091 1321977.81714285 1412714.79171428 1538461.24471429 1292727.44571429 1372819.24761905 1063176.99666667 1103001.23571429 987273.452380951 941044.172727272 900922.459363639 780994.487000001 2368862.17037037 2772373.15618182 1675025.87571428 2430013.03436364 2194837.47685714 2105362.28285714 [439][M]+ [M+K]+ 257.103 26 25 248 TRUE FALSE 0 0 1 0 - - - - - - 4 tetcyclacis;5-methylcytidine;N4-aminocytidine;hexanediol 1,6-bisphosphate TETCYCLACIS;CPD0-2495;CPD0-2496;CPD0-967 3 Aminoimidazole;6-Nitrochrysene;7-Nitrobenz[a]anthracene C03373;C19271;C19471
M296T439 8.94915384746068 9.66322752189102e-06 0.00216450216450216 0.000121508626711094 0.00565386624040257 1 1 1 1.40141102516417 Sc:Vv 0.209897997455854 0.070137988682993 up 5591 M296T439 296.078969033099 296.077462321906 296.080611714614 438.6 420.959 450.219 35 25 30162 11620.135097561 6178.83452941176 7729.22 5498.96874999998 4942.86631578948 10145.8933333333 35366.8653 42471.2177777778 40426.4277446808 24853.4365 26418.84705 33854.1109523809 38938.5 24042.1882105263 5840.82333333335 4728.50999999999 7918.54833333334 7514.44231818183 8998.29814009233 8087.94452941178 79688.5479999999 60978.65895 83134.96775 116298.657355556 150285.539108108 109412.18625 [440][M]+ [M+NH4]+ 278.045 133 9 171 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Indolmycin C21444
M297T154 0.25746827503404 0.00908121208083727 0.00216450216450216 0.0191959385894289 0.00565386624040257 1 1 1 1.23242970814791 Sc:Vv 0.408614566713869 0.247999582865841 down 5622 M297T154 297.05716601169 297.051773743838 297.058958293547 153.719 141.809 160.958 28 23 4798 59706.5964444445 33752.9078333333 34143.4423617021 24953.8958222222 31516.342 21036.7628928571 12801.8909230769 11496.862 17862.831 8544.43843750002 9933.65057142859 19068.3263023256 25057.7214523809 24244.7218 12669.4605 16884.7314705882 18146.52 17129.246 12060.5717333333 14753.9654166667 5773.01494736841 2701.07272727272 38575.7496014763 18054.6337758621 23541.6546525626 24151.8256129215 [M+K]+ 258.091 101 1 59 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 10 Wyerone;Luvangetin;Peucedanin;Davidigenin;Yangonin;Lunularic;Hibiscoquinone;2,2-Bis(4-hydroxyphenyl)-propanoic;2-Naphtylmethylsuccinic;Catalpalactone C08465;C09273;C09283;C09618;C09980;C10268;C10352;C13633;C14115;C16929
M297T302 0.156164137881167 2.65837084540988e-05 0.00216450216450216 0.000236821222044743 0.00565386624040257 1 1 1 1.3936616284573 Sc:Vv 0.123174029349555 1.01788874026618e-08 down 5625 M297T302 297.083816298814 297.079904445118 297.094170277833 302.1045 298.941 320.407 28 26 292204 537258.72 1164962.61473684 963427.484210525 1361859.41078948 977790.791631576 1238768.0774 1004085.654 738003.587499997 757948.553888891 797350.62031579 789229.360777777 696713.088823528 772817.797500002 628857.705 753899.535699998 759450.136421052 1020600.6017 987979.544444447 905896.022454545 645566.147368422 199213.317333334 99954.7121052634 147543.36368421 240779.741058823 359843.626315789 189061.720555556 [443][M]+ [M+Na]+ 274.099 17 23 566 TRUE FALSE 0 0 1 0 - - - - - - 1 1-O-malyl-β-D-glucose CPD-15286 1 (1R,6R)-1,4,5,5a,6,9-Hexahydrophenazine-1,6-dicarboxylate C21408
M297T34_2 10.8212106435516 0.000223213087500681 0.00216450216450216 0.00106660367806239 0.00565386624040257 1 1 1 1.36695772251791 Sc:Vv 0.262863602673328 0.102609442640595 up 5644 M297T34_2 297.27808031825 297.27539857015 297.279946920232 33.9 31.654 37.46 22 22 18103 2475.01052708096 6977.4176 2893.93133974075 2378.44 2780.75776863098 3563.96857142857 5595.72 3591.95364705882 4238.37127113342 3862.78176470588 3891.44470588235 2585.64625 2658.953 2723.22269230769 24025.0581818182 7969.27318181818 4879.36842105263 13511.4507777778 14670.0557037037 1968.28566666667 10218.8989473684 31818.6347 79811.3094736842 31783.2794117647 54467.0525 42810.0696842105 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 dihydrosterculate DIHYDROSTERCULIC-ACID 3 Oleic;17-Methyl-6Z-octadecenoic;Lactobacillic C03425;C13787;C13838
M297T398 4.12324329444798 0.00050948367328768 0.00216450216450216 0.00197209520392556 0.00565386624040257 1 1 1 1.04355329885781 Sc:Vv 0.185681520417157 0.112897326760458 up 5620 M297T398 297.047800809538 297.037965864788 297.049674481781 397.8815 394.567 405.229 22 22 9038 8081.61629999999 3770.33684210526 12803.1884615385 4805.36393165588 3633.93225 5790.02379653033 19887.3047222223 16026.1337222222 18104.4157894737 17286.8561111111 19633.9286666666 22910.2701666667 14303.99 12387.7127 4781.03909090911 10760.1806030273 2007.881125 3630.29499999999 2712.27316666667 7704.89670753479 21139.7849999999 19887.0047058824 15303.6 59818.6874193549 17900.1899999999 21213.522 [M+K]+ 258.086 18 1 147 TRUE TRUE 1 score{0.9922}adduct{(M+Na)+}name{5-Methyl-2-thiouridine}labid{L0248} 0 1 1 5-Methyl-2-thiouridine - - - - - 1 5-methyluridine CPD-15123 2 (1-Ribosylimidazole)-4-acetate;Spongothymidine C05131;C16744
M297T481 8.39850212212881 0.00127877160606047 0.00216450216450216 0.00401777599477631 0.00565386624040257 1 1 1 1.29037774135363 Sc:Vv 0.553717839530324 8.85171369469218e-09 up 5616 M297T481 296.993586877003 296.992770214782 296.996417600341 480.667 475.971 495.532 27 25 18067 28258.832 1737.31039999999 8047.92148148149 31280.0590666667 21924.5953333333 45351.4666666667 76644.5977894738 76354.8133333335 88017.0093478259 112210.958096774 114166.638148148 236139.688145454 188200.074285714 42785.6338695652 31600.4657 7103.47760000002 6701.89852905273 21048.7665862069 12250.8316666667 12732.1189090909 167173.745142857 258487.766666667 109518.228135135 80960.8871304348 73748.144516129 169476.405230769 [M+H]+ 295.986 [M+H]+ 295.986 120 14 201 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M297T54 0.0050275154866903 0.000668219413133794 0.00216450216450216 0.00243453846923273 0.00565386624040257 1 1 1 2.11385890844102 Sc:Vv 0.112075643478628 0.111625426911476 down 5626 M297T54 297.093321287686 297.08466432567 297.094304409214 54.486 44.6 63.931 23 21 1135693 1412138.112 5846506.84090909 93884.4468571428 7728928.39333333 6068356.65333333 5756897.87560975 2934734.83809524 2823894.29363637 2424249.36828571 2659337.7604 2024903.37136842 2998045.94996429 2521700.86413636 2632120.96826087 1159115.15890476 46463.5071818182 384045.645052632 2284768.04286956 705904.297318181 886089.423636364 10198.5472307692 43906.0471588135 36453.8588423295 32970.8506674516 25095.1404132843 34862.9458883534 [444][M]+ [M+H]+ 296.086 24 16 3480 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dikegulac;Cidofovir C18825;C06909
M298T160_2 0.244342718854111 0.00364693240423448 0.00216450216450216 0.00912664629131221 0.00565386624040257 1 1 1 1.06245942430596 Sc:Vv 0.251292476831067 0.082676856312918 down 5675 M298T160_2 298.273675588352 298.271680160087 298.274962192203 159.507 124.001 180.44 43 26 58487 57968.5980000001 77473.7437894737 50490.9132151899 83765.1713333334 62875.0094210527 54362.42 106439.037918367 87776.4099523809 77082.8868333332 87632.837368421 72204.3716842105 69407.746875 57255.6599999999 41112.5597647059 137576.202283019 98112.7198333335 76521.2266666668 181145.77155 196659.337360825 113463.46275 10290.388 3268.46875 25109.296875 7316.2429090909 22691.911875 11222.988 [451][M]+ [M+H]+ 297.268 [M+H-H20]+ 315.278 33 13 766 TRUE FALSE 1 score{0.8704}adduct{(M+NH4)+}name{Linoleic acid}labid{L0126} 0 1 1 Linoleic acid HMDB00673 Lipids and lipid-like molecules C01595 60-33-3 5280450 2 linoleate;(9Z,12E)-octadecadienoate LINOLEIC_ACID;CPD-8203 8 3-Ketosphingosine;Cassine;Spiroxamine;Linoleate;9-cis,11-trans-Octadecadienoate;Chaulmoogric;Malvalic;Stearolic C06121;C10136;C11124;C01595;C04056;C08282;C08321;C08459
M298T229 0.0413549402156789 3.10841667398264e-05 0.00216450216450216 0.000267537736720453 0.00565386624040257 1 1 1 1.82687667005285 Sc:Vv 0.130163886680174 0.0930198966013433 down 5651 M298T229 298.016289613588 298.014228683998 298.017920533769 228.543 222.181 238.886 17 16 2889 11404.4303091726 2965.3070629489 23884.3231395349 14778.9285 15224.52875 4862.96885185186 8001.22542857144 7937.15877049181 6211.54945 8145.30363636364 9017.7048 9383.14999999999 8845.53235714285 9071.66050000001 4893.06718309859 8645.16099999999 3295.33772416548 2142.54444444444 5237.0264516129 2127.62213287354 2228.65684318542 235.247530517578 390.401737607759 599.142600426307 199.784739527209 758.220147705078 11 3 39 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M298T29 11.0926805309343 0.000229157554576293 0.00216450216450216 0.00108442842857591 0.00565386624040257 1 1 1 1.56177566049697 Sc:Vv 0.547125314828058 5.8377428526144e-07 up 5673 M298T29 298.252095194358 298.250946078617 298.256934175082 29.3515 28.261 32.166 16 16 9161 7346.74207687378 1913.7066 5561.49052619934 9375.49784681532 1320.96 2175.355 1700.349 5979.76454620361 3924.22912667014 2313.05454545455 5465.84203826057 5366.5427570343 1321.547 1832.37284615385 4783.2645 2757.909375 20602.9121229384 2883.29777777778 2869.11833333333 1434.48923076923 3031.34477777778 3845.614125 4845.70666666667 12680.7670059204 12634.8678760529 4421.3626 [M+H-H20]+ 315.262 1 2 104 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M298T302 0.165358803532596 1.49552219622775e-05 0.00216450216450216 0.000162063958184485 0.00565386624040257 1 1 1 1.38484893779146 Sc:Vv 0.122122930034744 6.46227754881327e-09 down 5655 M298T302 298.087445240474 298.085732095261 298.088328346713 301.938 287.932 304.035 25 24 47586 87670.0850000001 187791.10775 171332.902809524 225029.263947369 166214.545058824 203339.814222223 168894.557352942 132744.675555556 125715.5292 133406.454588235 124463.183266666 119752.531764706 129632.909214286 103794.526666667 123394.438333334 120958.2105 170334.99 160887.147222223 148246.441565217 105049.991666666 40583.0151999999 24718.431060791 25965.0285714286 61061.4439086914 55507.2485714287 29937.6000000001 [443][M+1]+ 17 5 241 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 6 Albendazole;6-Nitrobenzo[a]pyrene;3-Nitroperylene;Cardiospermin;Sarmentosin;1,6-Anhydro-N-acetyl-beta-muramate C16626;C19472;C19475;C08328;C08340;C19769
M298T344 0.281679085209256 3.42205554111829e-05 0.00216450216450216 0.000285911395593691 0.00565386624040257 1 1 1 1.18996216503258 Sc:Vv 0.0966796294867263 0.0914937001558924 down 5650 M298T344 298.008204334773 298.002284043409 298.009669190952 343.857 340.313 346.924 21 21 2957 7291.94400000002 7035.69668750002 9268.66499999995 7762.7975625 6863.76600000001 6547.02187500001 5947.47708333335 5330.58666666668 5917.50940909091 5900.18333333332 6020.81752631578 5102.05882352941 6930.38999999997 5538.97105263157 4241.05705882353 2950.10153846153 4839.06525000001 7695.46416666667 4131.4657368421 4254.02288235293 2696.11813151042 2029.23081880457 3859.59096476237 3175.72993164063 1866.59607692309 3457.70457356771 [M+H-2H2O]+ 333.017 4 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Glucocapparin C08404
M298T47 0.231345149644992 9.63801709993058e-05 0.00216450216450216 0.000576662427704244 0.00565386624040257 1 1 1 1.04849798632374 Sc:Vv 0.211445426913522 0.0292120453397846 down 5674 M298T47 298.273566909145 298.271815458382 298.279350328184 46.964 31.494 67.767 45 26 57664 62805.4672727273 53383.8163157895 29343.293 78984.6145217391 89458.4825 73378.0595 60577.93 76883.0982 72920.7244210526 75820.017 68963.7789473684 102124.766421053 105823.775 66890.5531578947 132551.104615385 86078.3634 244763.677 245746.484210526 150208.075526316 173034.301 27138.1082 15084.317 28531.3275757576 27428.9357142857 8721.5238 21541.46475 [450][M]+ [M+K]+ 259.308 [M+H]+ 297.264 89 5 227 TRUE FALSE 1 score{0.8735}adduct{(M+NH4)+}name{Linoleic acid}labid{L0126} 0 1 1 Linoleic acid HMDB00673 Lipids and lipid-like molecules C01595 60-33-3 5280450 2 linoleate;(9Z,12E)-octadecadienoate LINOLEIC_ACID;CPD-8203 8 3-Ketosphingosine;Cassine;Spiroxamine;Linoleate;9-cis,11-trans-Octadecadienoate;Chaulmoogric;Malvalic;Stearolic C06121;C10136;C11124;C01595;C04056;C08282;C08321;C08459
M298T480 9.06309249024238 0.000145213759281614 0.00216450216450216 0.000778867777314751 0.00565386624040257 1 1 1 1.2949542516434 Sc:Vv 0.555246168399271 9.83511377428399e-09 up 5649 M298T480 297.995087948602 297.992636169637 297.996531082195 480.46 475.971 485.969 22 22 10182 7770.90714285716 3561.71081339518 1828.715625 11059.982 13305.7459459459 11882.6923076923 32785.1634782608 28787.34528 29758.8436086956 41994.8414642857 51825.1004255319 83576.9393103449 89161.7250000001 19515.6516734694 9546.54163636366 3363.94488710346 3983.82685525077 7600.95839130433 5589.81818181818 5848.89747619049 51010.7670833334 78248.5465116279 47801.0235294118 125975.393374973 34125.472 35689.3454545454 [M+H-H20]+ 314.997 120 4 147 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M298T509 35.1265849647277 3.89940617413929e-05 0.00216450216450216 0.000313151081894506 0.00565386624040257 1 1 1 1.9367305673816 Sc:Vv 0.363411182916267 2.11139718003115e-08 up 5648 M298T509 297.997864243184 297.99139854379 297.999501387319 509.093 501.147 513.735 23 23 16908 3668.05561065674 3501.99245452881 3350.38199999998 3886.80000000001 4751.91431145919 3898.92733333335 16308.8731304348 27048.728 27773.3422727273 25595.7945454545 24076.1999999999 21365.97852 11249.381 39363.0853333334 6609.76105263157 2057.07583333332 4326.93333333333 5070.86160000001 3430.23235294118 5864.91818181817 78870.2443749999 134807.495571429 61860.172857143 345080.745 77705.2675652174 116994.61928169 [M+CH3CN+Na]+ 233.981 90 4 154 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ferrous C17382
M298T53 0.0641895550386215 7.13024234660101e-05 0.00216450216450216 0.000464433569357274 0.00565386624040257 1 1 1 1.60532038843251 Sc:Vv 0.30738979606748 0.049981166140782 down 5659 M298T53 298.096603578435 298.095339532016 298.097340959976 53.02 36.93 67.491 38 26 169219 328003 858196.485652174 227571.736363636 1125842.34923077 1102592.18 1183591.59784375 485839.79 440980.328571429 397173.615714285 417905.4988 327256.253333333 478039.573666667 684018.139774194 754152.530793103 346739.090410714 29183.5768 122867.16062963 374115.771285714 361582.3476875 826793.05225 238985.451789474 147384.216 82347.68 172975.638 56880.5331818182 109487.190555556 [444][M+1]+ 24 11 145 TRUE TRUE 1 score{0.9995}adduct{(M+H)+}name{S-Methyl-5'-thioadenosine}labid{L0036} 1 score{0.9986}adduct{(M+H)+}name{S-Methyl-5'-thioadenosine}labid{L0036} 1 1 S-Methyl-5'-thioadenosine HMDB01173 Organooxygen compounds C00170 2457-80-9 439176 1 S-methyl-5'-thioadenosine 5-METHYLTHIOADENOSINE 3 5'-Methylthioadenosine;Sulfamonomethoxine;Sulfamethopyrazine C00170;C12540;C12616
M299T161 0.217162699578517 0.00140472556941404 0.00865800865800866 0.00430985347588748 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.07712659880758 Sc:Vv 0.220056342125711 0.0517646141218312 down 5709 M299T161 299.276652132176 299.274501468184 299.278649145965 160.864 143.676 166.694 26 23 16746 13994.5793333334 17929.0222222222 5729.37750000001 18518.016 15503.63653125 13871.9162666666 20385.7478181819 21240.2 18673.355 19559.9288888889 20631.3269090909 15247.0388181818 12785.1774444445 10574.2707692308 33217.0434482759 22568.158631579 15671.04 44109.1187058824 32197.74075 26145.992 1315.7165 1349.89416503906 5111.41846153845 1127.93127059937 4412.81142857144 3009.91871452332 [451][M+1]+ 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M299T241 4.83376782507389 0.0001013269062539 0.00216450216450216 0.000597442546051704 0.00565386624040257 1 1 1 1.12184885884154 Sc:Vv 0.196319066913497 7.93274540434962e-08 up 5705 M299T241 299.199800315478 299.196280104381 299.20051045773 240.59 222.85 244.75 17 16 6835 4796.54084531723 5445.7036336263 7033.82908974924 5143.40792256017 5359.11171177455 4954.83582490066 17085.5529464286 15227.9295 15630.3156428571 21422.1862702703 22226.7619166667 13479.1692 14363.6910344828 19026.9237638889 5328.86252644857 7936.81800579203 4570.5725379357 3300.68596540179 791.410714285714 1976.55999999999 39917.6282727272 28028.2088888889 20619.7848275862 55570.5862962963 21128.5885714286 34594.3256170213 [M+Na]+ 276.216 [M+H-H20]+ 316.206 65 2 253 TRUE FALSE 0 0 1 0 - - - - - - 4 3β-Hydroxy-9β-pimara-7,15-diene-19,6β-olide;kauralexin B3;gibberellin A12-aldehyde;3β-hydroxy-9β-pimara-7,15-diene-19,6β-olide CPD4KF-3;CPD-13544;CPD1F-138;CPD-9905 19 Gibberellin;Cafestol;Pisiferic;Royleanone;Taxodone;Petasin;Cinerin;Mytatrienediol;17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione;15-Deoxy-delta-12,14-PGJ2;11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one;2,17beta-Dihydroxy-17-methylandrosta-1,4-dien-3-one;9beta,11beta-Epoxy-17beta-hydroxy-17-methylandrost-4-en-3-one;17beta-Hydroxyestr-5(10)-en-3-one;11beta,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one;all-trans-4-Hydroxyretinoic;all-trans-18-Hydroxyretinoic;all-trans-5,6-Epoxyretinoic;3beta-Hydroxy-9beta-pimara-7,15-diene-19,6beta-olide C06093;C09066;C09163;C09182;C09196;C09706;C09845;C14242;C14615;C14717;C14887;C15126;C15192;C15282;C15287;C16677;C16679;C16680;C18016
M299T276 0.2077329349345 0.00119988432958107 0.00216450216450216 0.0038158074284243 0.00565386624040257 1 1 1 1.19520002781051 Sc:Vv 0.360390273876077 0.286172144024749 down 5691 M299T276 299.087698150179 299.085338307017 299.091898748657 275.847 260.452 278.914 23 22 12303 24930.2715 17276.6601 21337.6053229438 58572.2319000001 16134.6295555556 49898.3474999999 29549.2238461538 27789.9279 11639.8436540876 15726.28575 12373.3995 12435.1875789474 23590.7861538462 20575.8522666666 32166.5908571429 20332.1377777778 12214.8285 27465.5485 18611.747368421 44901.357 10155.2580714286 9850.95900379528 16260.4615769231 23613.7824000001 3690.66402534817 6658.76863157896 45 1 121 TRUE FALSE 0 0 1 0 - - - - - - 1 hemigossypolone CPD-9749 12 Mefenacet;Glutamyl-glutamic;(5-L-Glutamyl)-L-glutamate;C20912;Triphenylsilanol;Lactucin;Vernolepin;Vernomenin;Dihydromethysticin;Hamaudol;Visamminol;Pentalenolactone C14525;C01425;C05282;C20912;C14549;C09489;C09582;C09584;C09926;C17483;C17838;C20407
M299T300 0.111841056469379 7.16993787852101e-06 0.00216450216450216 0.000100954442679966 0.00565386624040257 1 1 1 1.55836816229727 Sc:Vv 0.270702728408984 0.017968579467007 down 5693 M299T300 299.088631622325 299.086594583042 299.095112526279 300.239 295.272 324.115 21 20 55887 166603.7281 84958.9043478259 244562.653 61430.47 91906.2078260867 96310.5795217392 71395.1476956523 58845.703125 46391.7969565218 46698.4278571427 39808.8902500001 43961.0088749999 45432.3504761904 24322.5145263158 28123.0770940366 26681.4849117647 35833.7217447032 26064.3012 25942.0713043478 26929.6952952509 22862.3397588315 10569.8803225806 11219.082 24746.5265988437 18012.1776 11964.39125 [443][M+2]+ 17 2 182 TRUE TRUE 0 0 1 0 - - - - - - 4 7-hydroxy-4'5'-dimethoxyisoflavone;apigenin-7,4'-dimethyl ether;afrormosin;hemigossypolone CPD-9530;CPD-15631;CPD-7026;CPD-9749 13 Apigenin;Afrormosin;Sayanedine;Coumafuryl;R1128A;Triphenylsilanol;Lactucin;Vernolepin;Vernomenin;Dihydromethysticin;Hamaudol;Visamminol;Pentalenolactone C10019;C10199;C10527;C18599;C18840;C14549;C09489;C09582;C09584;C09926;C17483;C17838;C20407
M299T303 0.0599815366151439 0.000131436749230879 0.00216450216450216 0.000724473446182582 0.00565386624040257 1 1 1 1.71696410685739 Sc:Vv 0.545686868020689 2.05799799716294e-08 down 5684 M299T303 299.033321574566 299.022598791441 299.034739080574 302.538 300.835 318.103 21 19 34029 15756.4295 52880.9466875 16374.9868750001 58786.137 54320.5799999999 97702.3558399998 41762.3003999999 30151.668375 20336.5109375 15459.0128333334 11239.802 17659.8291666667 18146.1941666666 5297.14639047476 18269.2240271935 15874.26375 29944.0927058823 23864.5949999999 28943.7052000001 16278.9748235294 6135.5053507487 2311.5888296274 2317.5060565655 3968.95864285713 3448.82939265325 4486.17779541016 [M+CH3COO+2H]+ 237.997 [M+2Na-H]+ 254.067 17 4 110 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 2,6-Dichloro-4'-biphenylol;2,5-Dichloro-4'-biphenylol;2-Hydroxy-3,5-dichlorobiphenyl;4-Hydroxy-3,5-dichlorobiphenyl;2',5'-Dichloro-3-biphenylol;2',5'-Dichloro-2-biphenylol C14192;C14193;C14370;C14371;C14734;C14736
M299T325 0.236093357381201 1.15401621369774e-05 0.00216450216450216 0.000136663722409748 0.00565386624040257 1 1 1 1.19040650878788 Sc:Vv 0.1749884503634 0.163641463465292 down 5681 M299T325 298.991869265022 298.990685474634 298.993424627427 325.448 323.98 329.326 19 19 5526 10261.305 9123.16251724136 17712 6392.70600000001 11803.1037735849 12004.1200588235 6050.072625 6916.69885714286 6291.78646153847 8735.83583333329 5926.36571428569 7560.43615384614 5138.43750000003 5753.23749999999 9568.07086666666 6706.53759090911 6275.29276921199 17336.9599999999 3737.15823076923 9260.24357142854 4002.01089008038 4067.02218409947 2269.12233189174 4370.88459660457 2340.38762723483 2021.87259347098 [M+CH3COO+2H]+ 237.964 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M299T36 3.48201418404455 0.00436454553058378 0.00216450216450216 0.0105649499285719 0.00565386624040257 1 1 1 1.06385646102875 Sc:Vv 0.254681742467307 0.251484359757763 up 5702 M299T36 299.163325869194 299.161424734155 299.165974314093 35.843 33.132 51.229 22 21 7015 2510.78666666667 2444.16 10213.5681604456 4326.15050943396 10403.2450594695 1729.4725 5081.01 10106.6752307692 12678.3765 7475.83145833333 8886.15 11348.2824626866 10358.7113636364 9798.09128571428 12787.2246881025 13637.4791221619 1739.46911111111 1864.71818181818 11730.674606959 2607.58444444445 29710.5526956522 37394.3303333333 20229.1910952381 19461.2286 20572.3676190476 26637.4092608696 [M+K]+ 260.206 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M299T378 9.71292959254163 1.34103757325858e-07 0.00216450216450216 7.96291856000057e-06 0.00565386624040257 1 1 1 1.47906762422377 Sc:Vv 0.309768000964383 0.261271516340119 up 5679 M299T378 298.974758209472 298.973012687117 298.977223126859 378.4435 372.745 383.63 26 25 37837 9034.63 5954.51882352942 6309.375 7984.82133333334 9458.221 5582.9678666667 21364.536 10784.0454374999 30157.5728235293 34139.0566666667 32719.7529444445 37367.2366470587 27046.3123076924 29399.2557894737 7649.96540000001 5106.19199999998 42656.9801839193 5618.77211538462 5479.617 5826.49333333334 122176.465789474 131436.174333333 49998.7844210526 76112.0290909091 71690.3494736845 86513.0526315789 [442][M+2]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 5-methylthioribulose 1-phosphate;S-methyl-5-thio-α-D-ribose 1-phosphate CPD-1063;CPD-444 3 S-Methyl-5-thio-D-ribose;S-Methyl-5-thio-D-ribulose;Phorate C04188;C04582;C18690
M299T40_2 3.26671450346651 0.000155826729854327 0.00216450216450216 0.000819032168888403 0.00565386624040257 1 1 1 1.10257089833591 Sc:Vv 0.192006187297601 0.0551288397473449 up 5704 M299T40_2 299.198868972612 299.196444596807 299.20081825757 39.6195 30.218 44.106 26 24 14716 4969.10333333333 5758.00225 7422.99423333333 7312.42610526316 4163.28890909091 5200.81429411765 19078.8743783784 13008.156 12956.0251052632 10184.19 10418.6352941176 14206.1068421053 14378.4394736842 13223.0202222222 8456.89411764705 8073.08569565217 10637.2246975369 9606.17090909091 8782.72742857143 7791.25405882353 44678.5910769231 22810.903 21006.784125 49867.3543333333 24817.9499664307 21940.4425333333 [447][M+2]+ 8 4 222 TRUE TRUE 0 0 1 0 - - - - - - 3 stearidonate;(9Z,12Z)-octadecadien-6-ynoate;cycloheximide CPD-12653;CPD-12652;CPD-7099 9 Norethindrone;Norethynodrel;3-Methoxy-5,10-seco-5,19-cycloandrosta-1(10),2,4-trien-17-one;3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol;2,6-Dimethylhexestrol;3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one;Stearidonic;Kinoprene;Cycloheximide C05028;C14249;C15114;C15142;C15219;C15277;C16300;C19042;C06685
M299T54 0.160013644786344 0.0154654388100691 0.0411255411255411 0.0298959493735585 0.0676525796856005 0.861111111111111 0.56875 1 1.0371753653275 Sc:Vv 0.106874850536458 0.0964443171455919 down 5692 M299T54 299.089824106623 299.088386220494 299.092163249906 54.3535 30.598 74.495 32 25 103768 120807.336774194 501324.672727273 50042.7183125 830770.377710145 566297.386666667 469749.793333333 262192.248157895 268276.066136364 230261.604181818 270842.932761905 189380.515555556 228293.285 255781.630909091 251747.810909091 101401.241833333 6281.32776193058 32723.3121428572 210787.793045454 63326.03635 79900.6 132265.498928571 91158.8701428572 140793.792086957 26532.418 34292.0713333333 170236.029052632 [444][M+2]+ 24 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 7-hydroxy-4'5'-dimethoxyisoflavone;apigenin-7,4'-dimethyl ether;afrormosin;hemigossypolone;3-isopropyl-10-(methylthio)-2-oxodecanoate CPD-9530;CPD-15631;CPD-7026;CPD-9749;CPD-19487 12 Apigenin;Afrormosin;Sayanedine;Coumafuryl;R1128A;Lactucin;Vernolepin;Vernomenin;Dihydromethysticin;Hamaudol;Visamminol;Pentalenolactone C10019;C10199;C10527;C18599;C18840;C09489;C09582;C09584;C09926;C17483;C17838;C20407
M300T27 0.0849122287001651 0.00844958393062871 0.00216450216450216 0.0180884483380193 0.00565386624040257 1 1 1 1.75693365352216 Sc:Vv 0.488554243212354 1.65552921473664e-08 down 5714 M300T27 299.942521677063 299.934303822845 299.943989963205 27.392 26.304 30.08 20 20 7172 22903.7571428571 3824.04 11099.7063157895 10612.7075 17721.9604736842 7365.91666666666 1933.92514285714 9778.71986666666 14343.375 12171.4707692308 11429.7342857143 9695.51866666667 7112.79766666667 19232.33 11048.8434736842 6063.0354117647 702.844 4761.72666666667 8266.05705882353 5874.16307692308 0 239.712186813354 0 241.047248840332 10.7557678222656 267.977848052979 [M+K]+ 260.979 110 14 14 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M300T30 14.2480491677187 5.94735433494407e-06 0.00216450216450216 8.90739425680732e-05 0.00565386624040257 1 1 1 1.65760899086448 Sc:Vv 0.10180947063524 0.0741316517923649 up 5726 M300T30 300.098564380023 300.093535317695 300.099259766516 30.198 29.254 37.52 14 14 19350 3122.17991638184 1584.83668159036 6988.98294117647 3263.48178261205 1989.4171148936 3046.43966992696 14634.165 16442.78203125 12550.5032463074 14570.4357894737 16032.582 14422.1733333333 15129.8624 17112.5140740741 3633.29771623157 1706.22219898826 3074.67761018541 1969.27530670166 2339.99848536441 2695.78185503106 58221.1742307692 52794.6745263158 78547.89915 66094.70865 77667.6931578947 69350.745 [M+H-2H2O]+ 335.117 1 5 297 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M300T369 0.164388275112918 0.000325182920069436 0.00216450216450216 0.00140560317654514 0.00565386624040257 1 1 1 1.22466607024766 Sc:Vv 0.321903058648997 0.258454186673147 down 5735 M300T369 300.191072063309 300.1878944467 300.19256421348 368.97 359.977 373.377 19 18 5126 10076.3859069767 11634.0470588235 12997.1490909091 18676.8682352941 16390.2248372093 14767.322 14171.0739545455 8799.75137931035 6868.7111111111 15347.238 9381.76392857142 10855.2455324115 10111.3704299927 5482.78144444446 15714.4300689655 9376.88595000001 13809.3975 45335.3664705882 43941.4239130435 44410.4773469388 3537.82899665833 852.686635044643 2169.43093039773 926.602244657629 2782.40848731995 2733.70998382568 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Venlafaxine;Terbucarb C07187;C19129
M300T382 26.9636451158129 8.23864703746064e-07 0.00216450216450216 2.47728320254283e-05 0.00565386624040257 1 1 1 1.84404010762962 Sc:Vv 0.162233585995639 4.37977128036434e-08 up 5716 M300T382 299.977417411774 299.976503451929 299.978637091322 382.37 378.708 384.114 13 13 5756 682.7555809021 374.753112792969 648.84931640625 0 221.22681427002 223.653564453125 3305.74121428572 4265.61895751953 3421.716 3458.37375 4363.35857142854 4990.46500000004 3437.39222222222 3476.86685714283 0 213.888000488281 457.762115478516 0 201.641906738281 858.37995062934 12486.6 16370.6975 4281.33090000001 8020.05956521738 7780.64727272728 11696.2193333333 [M+Na]+ 276.981 23 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M300T412 0.246853029569046 0.0238349352372484 0.00865800865800866 0.0431849797479317 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.12414124932762 Sc:Vv 0.203147965297602 1.08836787513884e-08 down 5729 M300T412 300.118424902546 300.111316650257 300.119744801438 411.5635 399.353 416.649 20 19 19579 189168.415897436 25556.995882353 88330.0272702702 131700.6864 124079.893783784 71339.6011764708 48985.0768888891 73508.7055555555 72924.0467027026 56229.8376123047 60056.3161578948 62796.1600000001 37353.3517647059 59348.9152941176 26704.241 31478.2664399999 29218.9416666667 20079.7058823529 36620.990878635 57069.6990731707 29046.0547724185 19349.6275135387 17805.1766277811 26967.7273422767 21581.5698242188 1515.89400000001 [M+H-H20]+ 317.124 111 11 148 TRUE FALSE 4 score{0.9392}adduct{(M+CH3CN+H)+}name{Acetomenaphthone}labid{S0272};score{0.8999}adduct{(M+CH3CN+H)+}name{3-Methyluridine}labid{L0262};score{0.8552}adduct{(M+CH3CN+H)+}name{Ribothymidine}labid{S0227};score{0.8544}adduct{(M+CH3CN+H)+}name{His-Cys}labid{n01119} 0 1 4 Acetomenaphthone;3-Methyluridine;Ribothymidine;His-Cys HMDB32725;HMDB04813;HMDB00884;- Benzenoids;Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues;Organic acids and derivatives -;-;-;- 573-20-6;2140-69-4;1463-10-1;- 11310;316991;445408;- 0 - - 4 Piplartine;Crinamidine;Haemanthidine;9-O-Demethyl-2alpha-hydroxyhomolycorine C10166;C12168;C12174;C12239
M300T462 0.23060888773404 0.00294853851341643 0.00216450216450216 0.00770868741432888 0.00565386624040257 1 1 1 1.02570347369251 Sc:Vv 0.24656146760797 0.233153602439471 down 5730 M300T462 300.118373298535 300.117468413892 300.118863842636 461.934 452.363 472.922 14 14 8874 66729.7661333333 13205.536706543 29802.385925926 28070.1503470285 24838.1646315789 79877.9189999999 42148.5950344828 42976.557037037 36103.496 65660.2438095238 38494.0800000001 52762.1654736843 33515.44045 36318.8296875 8918.12425093217 9002.8576965332 9760.90492466518 9225.15661621094 11257.067839189 13156.1269230769 9633.61571428573 15263.0802444458 9144.06250642475 8489.29376983643 10847.0395748741 12117.1424255371 [M+CH3CN+H]+ 258.086 54 10 157 TRUE TRUE 2 score{0.8974}adduct{(M+CH3CN+H)+}name{3-Methyluridine}labid{L0262};score{0.8787}adduct{(M+CH3CN+H)+}name{Ribothymidine}labid{S0227} 0 1 2 3-Methyluridine;Ribothymidine HMDB04813;HMDB00884 Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues -;- 2140-69-4;1463-10-1 316991;445408 1 5-methyluridine CPD-15123 2 (1-Ribosylimidazole)-4-acetate;Spongothymidine C05131;C16744
M300T49 0.120226062367822 0.00136675518482113 0.00216450216450216 0.00423200966761708 0.00565386624040257 1 1 1 1.51622575059138 Sc:Vv 0.191109696565806 0.14756597096215 down 5718 M300T49 299.985604292485 299.981860490655 299.98750801258 49.037 45.265 65.347 18 15 1709 6199.85325 12539.8205084746 9076.87285714286 7519.09290322581 6349.61113043478 6662.10900634766 6294.92174509804 6385.900505329 6164.90247790019 5805.94005882353 5205.28569230769 4933.83099460602 3187.07666666667 4753.11006060606 7337.43821620941 447.767999999999 6114.04285714286 2993.592 7051.96551724138 4962.573 506.51042665754 942.507433849832 1804.9217117973 257.007127241655 183.789637756348 2238.62024307251 89 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 5-phospho-D-arabinonohydroxamate CPD-15157 0 - -
M301T261 0.174419708970967 2.51071788563271e-05 0.00216450216450216 0.000226672954453524 0.00565386624040257 1 1 1 1.42317882098698 Sc:Vv 0.338552604123909 0.100926474245922 down 5751 M301T261 301.013378339791 301.005458159844 301.016985500605 261.154 253.535 262.582 18 18 4462 26845.0605 19066.9574806907 17415.9844901345 17989.1790909091 26893.4105454545 25335.7258695652 18501.6223636364 18313.3077273162 18891.7848982377 9021.5458 9395.23571428572 18277.5680645161 23052.192 9836.44350000002 31287.0975827304 11298.58 19305.9499162946 13349.61856 23323.353 29764.8930876359 5188.48999999999 6640.33439999999 8320.19951219512 8552.51916666665 7130.45125000001 6604.78542857142 [M+Na]+ 278.023 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M301T280 0.171035578331293 0.00472136494014837 0.00216450216450216 0.011236657409175 0.00565386624040257 1 1 1 1.14268120343262 Sc:Vv 0.393735414842897 0.288245374003102 down 5743 M301T280 300.593451468016 300.589072599503 300.596570614995 280.073 278.471 281.944 13 13 9741 3166.346 12865.162 31509.4392307692 5612.42549999999 12916.58 4478.2033333333 4113.96479999994 3262.06249999997 1972.56577777776 2871.75300000001 2396.36249999998 2226.17794799805 2185.88607788086 665.67652130127 2056.83450317383 230.520786830357 3043.88490909091 4553.25499999998 710.036430358887 3165.21356201172 1957.4761390686 362.65693359375 0 319.031616210938 0 0 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M301T297 0.184492561872382 0.002244453646397 0.00432900432900433 0.0062538727639849 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.00318743673858 Sc:Vv 0.267018052031079 0.0559597447124191 down 5766 M301T297 301.091036872666 301.086938421854 301.093280067427 296.6185 294.582 304.543 20 20 55605 22148.0484324324 17444.9909090909 83768.96 18319.4290924072 43646.8417999999 10551.7940909091 44870.5775714287 30988.2129473685 28147.5879999999 22105.0788333333 20434.8327000001 22178.5421578946 24368.6352 30338.1665649414 9636.85333333334 6950.45626666667 6454.023 12106.7488888889 57252.6895701091 407472.620901007 19284.4482903731 12243.3884684245 9500.969 4236.91363636364 12079.8349047619 7970.48325 53 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 1-O-4-hydroxybenzoyl-β-D-glucose;4-(β-D-glucosyloxy)benzoate;salicylate 2-O-β-D-glucoside;salicylate β-D-glucose ester;6-tuliposide A CPD-15283;CPD-453;CPD-12628;CPD-12629;CPD-15227 5 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol;N1-Amidinostreptamine;4-(beta-D-Glucosyloxy)benzoate;Tuliposide;6-Tuliposide C04812;C11351;C03993;C08561;C20577
M301T32 11.3242496814247 5.57643512278194e-06 0.00216450216450216 8.63796412892585e-05 0.00565386624040257 1 1 1 1.66245033269957 Sc:Vv 0.0786945050780696 0.0715481603008876 up 5767 M301T32 301.105679745782 301.094581013277 301.106660311264 32.281 29.254 55.756 26 18 11351 8074.3440989011 2908.11361912319 3076.52079073588 2282.3475 3578.07185300191 3125.70670296164 17111.3472222222 19024.569 15700.9511052632 17541.1505454546 19189.343 16016.9428571429 15709.561 16076.305 8169.82458817331 2980.3186340332 14851.2393103448 6072.68055422166 2853.08268928528 7593.912 50340.5688333334 48582.6231 54511.9166666667 55345.5494736842 60577.3184210526 50365.7147368421 [M+Na]+ 278.117 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 3-(7'-methylthio)heptylmalate;2-(7'-methylthio)heptylmalate CPDQT-40;CPDQT-35 9 Artecanin;Canin;Conchosin;Coriamyrtin;Isohelenol;Zinnolide;Pentalenolactone;2-(7'-Methylthio)heptylmalic;3-(7'-Methylthio)heptylmalic C09302;C09354;C09363;C09379;C09485;C09983;C20397;C17230;C17231
M301T383 11.0039652202029 2.08543691438901e-06 0.00216450216450216 4.50707386074846e-05 0.00565386624040257 1 1 1 1.53340441397835 Sc:Vv 0.181031090938005 0.13419893237486 up 5748 M301T383 300.97248135078 300.971184060101 300.97429256119 382.865 378.708 383.693 14 14 9569 1258.86218261719 607.153692626953 1757.85211736506 672.244793701172 1761.0107421875 1957.81629638672 6349.08233333335 6962.27150000001 5538.80250000002 6057.38249999999 9189.40876923075 8026.83818181819 7520.07000000005 5874.275 865.381024169922 2067.70660400391 915.0986328125 1261.44217529297 1413.86127319336 1034.51629638672 24563.5053529411 22737.3945 8478.97963157895 13195.518 15368.6909090909 16385.8919375 23 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Demeton-S-methylsulphon C18979
M301T42 6.04576219399488 0.00155117684794391 0.00216450216450216 0.00464641686656729 0.00565386624040257 1 1 1 1.28669380404185 Sc:Vv 0.323225525656538 1.06761914980539e-07 up 5761 M301T42 301.069975161106 301.066362687635 301.07102850723 41.913 36.778 68.863 19 19 10503 6536.542 1612.644 10404.4831828242 11884.4259139351 12205.8090893139 2268.65708108108 9849.5886 6304.20923076923 9170.27222222222 14804.4993333333 17553.235 11399.296969697 9356.05894736842 13231.3044642857 12073.88 7508.09142923355 5681.98 4424.06875 1083.03709090909 36700.9949353536 30737.099047619 18748.6048636364 44791.0997891633 81009.002 39991.1597095836 19707.0576666667 [M+2K-H]+ 224.147 [M+K]+ 262.106 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M301T468 0.234622309527367 0.00668861987869565 0.0151515151515152 0.0149388495277023 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.08164693084155 Sc:Vv 0.389295116380885 3.40589519711639e-08 down 5776 M301T468 301.149844817526 301.13983239327 301.150577754004 467.634 456.366 482.366 20 19 9236 101748.889432099 17654.552631579 57908.8085333334 30518.8380441377 47269.7010526315 83932.9346666667 27683.3558399999 27229.1087826086 29951.1645263158 65375.8074339623 73856.6561403509 55793.3859999999 63070.1616216216 46179.4500000001 60148.3137133049 49707.6464152617 16988.8671794872 42801.0483463172 7950.85395348837 13334.01 11921.45424 31268.648024036 23798.3501291583 6561.15066666666 2972.40471428572 22938.2798309326 [M+H-2H2O]+ 336.165 37 1 48 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M301T508 3.92659849467755 0.000173599818161974 0.00216450216450216 0.000886298520558218 0.00565386624040257 1 1 1 1.07724133121849 Sc:Vv 0.196289965219214 0.0240254007973955 up 5754 M301T508 301.013592540275 301.01193103463 301.017928535628 507.979 493.087 513.487 25 23 3759 5408.34509808084 5314.39804529261 3085.13599999997 2837.97511111114 4732.17889669667 4563.42 15874.4640000001 16673.3245 14039.3982608695 13768.7504761905 12977.5279565217 16739.2575609756 15194.9233333333 7705.81333333329 5888.162 3087.07969230772 8131.08999999998 11970.1570909091 3621.4654 4411.36080000002 21943.7949999999 24660.5163870967 10130.3842857143 32370.2028205128 10415.1758095238 10146.98025 [M+H]+ 300.008 180 2 150 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M301T517 0.207300326154762 0.00074563334388764 0.00432900432900433 0.00265246935675854 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.04184349962933 Sc:Vv 0.118154432189937 0.107104161784129 down 5777 M301T517 301.168783754572 301.164516314338 301.17242482709 517.3695 514.536 523.24 24 23 3076 15035.8805882353 5538.097125 24477.9232884616 4214.37342857144 10310.0515555556 9129.58611111112 10436.6060689655 10298.5815925926 10972.766 9225.65454545457 10903.9100645161 7641.07673170732 10975.0813395182 10701.9013636364 17030.1220833333 524.217599999984 10164.817125 9489.66685185185 8140.57844325474 19935.11936 2395.93066666667 2201.50588235293 1734.28411764705 6190.47873529411 3682.57044921875 3217.94380952379 [M+NH4]+ 283.136 151 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Metolachlor;Delachlor C10953;C19050
M301T97 0.125858745563189 5.13759942551315e-05 0.00216450216450216 0.000372167322524696 0.00565386624040257 1 1 1 1.53151818678485 Sc:Vv 0.24688453303665 0.0866463625229189 down 5774 M301T97 301.145624500532 301.141661246632 301.146782999583 96.7135 83.359 120.112 24 20 9137 139713.6305 130254.015513158 102420.160533333 81660.5545116279 130898.068767123 102482.366576271 41465.9031818182 34857.5553333333 45216.9164186046 46081.5159648015 46667.6848571428 52033.4745595832 56501.7817539122 72012.2389285714 92406.8368264463 17772.7557 82429.7971969697 62054.5044444444 25646.0054878049 102407.287660714 14941.7615789474 15639.9870714286 12513.0105263158 35068.2991994222 41168.8053436279 39275.3890304565 88 10 139 TRUE TRUE 1 score{0.9397}adduct{(2M+H)+}name{3-Phenylpropanoic acid}labid{S0197} 0 1 1 3-Phenylpropanoic acid HMDB00764 Phenylpropanoids and polyketides C05629 501-52-0 107 1 (+)-3'-hydroxylarreatricin CPD-14401 3 Toxyl;alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol;(+)-3'-Hydroxylarreatricin C08981;C14739;C20431
M302T263 0.00803662055845144 5.44978865440313e-05 0.00216450216450216 0.000388148491944067 0.00565386624040257 1 1 1 2.42393106642938 Sc:Vv 1.01402027685379 1.01107294561783e-07 down 5785 M302T263 301.583716265097 301.582947488653 301.584579683523 263.325 261.775 264.139 15 15 19267 48301.7056 24874.2114285715 10049.4826263428 31378.325 81127.7463333333 74326.5138000003 86925.0171914893 57563.5384999999 12514.2762352941 5337.54021926153 3208.54378509521 28320.2847000001 42745.4358913044 1800.58100818452 42059.1195238095 45451.584 23655.7714285714 65967.9395454546 98992.6851428573 10411.8258754185 3294.36682564872 220.986068089803 97.6788711547852 1260.41490827288 381.424621582031 473.228864746094 19 2 191 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M302T27 0.0524367399464067 0.000852521291914435 0.00216450216450216 0.00293505113163116 0.00565386624040257 1 1 1 1.65193287445063 Sc:Vv 0.421277362994851 3.20089712949169e-08 down 5788 M302T27 301.938799377095 301.936511204829 301.940412111397 26.916 26.304 29.329 17 17 1814 5720.07272727273 795.195 2199.33333333333 1396.43950398763 3966.87857142857 937.731 549.069333333333 2020.5945 2311.578 2312.4477 3122.8925 2443.02985714286 1296.80085714286 3184.976 3229.37263636364 627.524625 235.106763203939 895.9 1252.23428571429 1678.8886 32.6683126177107 11.2027959823608 15.0374033791678 222.651611873082 249.336972917829 13.2886333465576 [M+K]+ 262.976 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M302T275 0.064884115788243 1.09326718146637e-05 0.00216450216450216 0.000132784527401861 0.00565386624040257 1 1 1 1.73974099576041 Sc:Vv 0.713840109181947 0.189957952529517 down 5802 M302T275 302.090960833698 302.084565875355 302.096111047982 275.385 246.944 278.088 27 20 22555 70394.2621578948 39128.0122222222 47923.0631578948 124001.475646154 77731.2214285715 122093.628954545 81796.2086842105 39891.4744736841 11793.2173333333 18870.3393333333 23398.994720459 22017.1757142858 26612.1055909091 17541.9193222943 37245.961375 21988.195 27191.0616666666 40321.7208571429 38199.5729999999 106057.810665355 7777.64894444446 10580.8028571429 2305.25333333334 12587.6789855957 2903.38839882298 6986.71990645559 [460][M]2+ 15 2 278 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M302T279 0.357415512973901 0.0144389355089826 0.0151515151515152 0.028246017434128 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.04821226594157 Sc:Vv 0.476683239573527 0.0436081550201383 down 5786 M302T279 301.583588246914 301.582309905375 301.584575688995 279.058 272.986 281.203 17 16 8202 23273.7367647059 47375.4609999998 47508.3399999999 37282.224 29436.8732307692 28105.6152886285 20698.27365 19369.5325286865 19581.91665 31234.62135 22873.8690476191 15963.2361178928 10895.3811565198 2423.91000000001 15418.632 19397.5221082899 40068.5927826087 41987.3119565218 10900.868 29446.8403125 6503.42942857145 1735.45499999999 0 2123.53131658381 0 1747.11130632673 [M+H-H20]+ 318.596 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M302T300 0.074906968329067 1.78043764621921e-05 0.00216450216450216 0.000180921395044073 0.00565386624040257 1 1 1 1.6789344139002 Sc:Vv 0.484836811607157 0.113992954892315 down 5791 M302T300 302.010159990143 302.006756432425 302.013747575644 299.651 297.586 319.957 17 16 10333 26071.0463999999 17020.92 20897.6713571428 11275.5795714286 37711.5483333333 11989.56 10265.255 6912.23933333337 2777.94588888887 3269.89714285715 2609.85142857144 6405.7177734375 7060.13862391881 3814.13746760442 3461.23442857144 7454.42962646484 3847.37018181818 11293.14375 3947.56066666667 18170.0110357143 4786.16913311298 2249.06140136719 818.634380634014 2909.35110982259 3201.02368164062 3996.82915086013 202 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 3-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate C20939
M302T308 0.291164088414123 0.000627318001351703 0.00216450216450216 0.00232083061807086 0.00565386624040257 1 1 1 1.03428013546714 Sc:Vv 0.340062419000028 1.43663086398538e-08 down 5801 M302T308 302.080508524575 302.076901702887 302.083197829631 307.6775 302.751 309.416 18 18 24240 72885.7759999998 66524.5 99529.1321788115 55824.0942382812 57687.7096126781 40215.0816345215 106837.3625 125072.109 119829.294190476 124188.069047619 103008.90285 83502.3575 79932.2655000001 25875.35525 99630.8216840956 104601.588235294 98976.0340118408 71779.1205789473 102972.4095 111423.216037326 11283.01075 19838.9793333333 10062.136 20090.1011460248 9546.97071999999 18778.7324583333 [459][M]2+ 35 3 247 TRUE FALSE 1 score{0.9972}adduct{(M+CH3CN+H)+}name{4-thiouridine}labid{L0238} 0 1 1 4-thiouridine - - - - - 0 - - 0 - -
M302T31_1 12.4811900542918 5.37355176611979e-08 0.00216450216450216 4.71469015778137e-06 0.00565386624040257 1 1 1 1.65474466449776 Sc:Vv 0.110258623658106 0.109210608725978 up 5804 M302T31_1 302.112533816281 302.105273925059 302.114696842199 31.148 29.834 40.817 16 15 6469 2475.37937186746 939.728330612183 1350.31758350796 1115.18149781227 1448.78439470927 1162.58375594195 11961.284 9050.07392307692 9313.8384 9320.34882352941 9548.2675 8280.86212121212 10935.2378333333 9830.25473684211 4490.64529905319 1215.62544317806 2291.41897959184 2639.59432444853 2010.79972672462 1948.04533229155 20193.3767368421 21227.0962105263 23630.907368421 21467.6275 26750.6514285714 26716.7652631579 [M+H-2H2O]+ 337.122 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3-epihydroxymugineate CPD-7289 0 - -
M302T32 5.50839038546061 1.99146183049921e-05 0.00216450216450216 0.000193528266028494 0.00565386624040257 1 1 1 1.35299548881909 Sc:Vv 0.354923404185604 0.182026349022336 up 5800 M302T32 302.076815060217 302.069246101971 302.078848427308 32.359 29.913 45.803 19 18 11760 883.1529 1532.63178348541 1592.73 2288.8559835222 958.079999999999 2106.37146843804 4298.93525 3599.04705882353 4804.62293333333 2845.65272727273 5206.38788888889 3399.45964285714 4282.57833333334 7762.89433333333 5437.30936104911 2610.97807412398 2306.41270838286 3313.07219977128 2476.32810804579 8132.69333333333 17046.693 10452.3715555556 17459.3533333333 28328.0439 15456.256 12930.571875 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 peonidin CPD-10500 3 1-Guanidino-1-deoxy-scyllo-inositol;Tolmetin;Graveoline C01294;C02328;C10689
M302T391 108.69446193284 2.3281911933226e-09 0.00216450216450216 9.12418128663128e-07 0.00565386624040257 1 1 1 2.15442615168963 Sc:Vv 0.0995610516473113 1.55219544563608e-08 up 5793 M302T391 302.026770798899 302.025590443801 302.027366808528 391.151 387.859 392.535 14 14 140535 1699.90711636013 3465.7562789917 2007.52424316406 3406.84000115646 3232.37952302632 3111.11560701069 87685.1774999999 84549.7625999999 89869.8095999997 83655.3705238093 92789.3739999999 95729.8135000002 77330.0210526315 101569.09975 2328.02620335629 2762.2005807977 2129.28266023335 1967.00074527138 1807.98733520508 3008.56575092516 310457.271578947 428533.428156249 272563.2135 316762.207578948 311807.678 286046.810526315 [M+K]+ 263.065 26 13 26 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M302T444 0.205643558328759 0.00665483377427314 0.00216450216450216 0.0148746921452717 0.00565386624040257 1 1 1 1.11590017083336 Sc:Vv 0.260878721546766 0.197028988322502 down 5803 M302T444 302.11642527748 302.114763911686 302.117231342698 443.506 440.99 447.015 16 16 6392 61292.9644999999 70700.4850344827 25758.2354117648 26047.6619406307 15302.8348571428 49240.8121379311 29509.4293055556 17029.1785263158 17823.3077647059 27122.8196688565 27743.0507174405 31253.1291656494 28129.4803225806 37303.3381774902 95892.9045434783 39427.96 76139.476 65365.251764706 39108.11814 93134.2606195651 11723.6539259259 21376.167047674 1610.28 21972.3479512533 17588.5425071716 17554.8969802856 31 4 80 TRUE FALSE 2 score{0.9576}adduct{(M+CH3CN+Na)+}name{Tyr-Gly}labid{n01008};score{0.9231}adduct{(M+CH3CN+Na)+}name{Gly-Tyr}labid{n01009} 0 1 2 Tyr-Gly;Gly-Tyr -;- Organic acids and derivatives;Organic acids and derivatives C07501;C07501 -;- -;- 0 - - 4 9-Hydroxybenzo[a]pyrene-4,5-oxide;9,10-Dihydroxybenzo[a]pyrene;4,5-Dihydroxybenzo[a]pyrene;11,12-Dihydroxybenzo[a]pyrene C14854;C18278;C18279;C18280
M302T98 0.247722913856684 0.0178824712108285 0.0411255411255411 0.0338443739633752 0.0676525796856005 0.861111111111111 0.583333333333333 1 1.14680139139441 Sc:Vv 0.368717051766516 0.292393512054748 down 5787 M302T98 301.901062423445 301.899950335422 301.901880719239 97.584 82.719 115.44 19 13 9098 6889.21111679077 934.184161915499 17585.0666246916 4490.63843257844 5006.77833333333 894.774043052427 9049.57619298246 7979.38661538461 22326.6532054794 19744.8678823529 19558.0458648649 18894.8599125 26924.53335 16437.3985135135 29649.24 92368.4746666667 2061.73072052002 2358.98541666667 11759.5320869565 1011.516 91.6944951596467 158.31880776924 9606.98310567565 203.394830422323 325.992256573268 523.766456886574 [M+Na]+ 278.912 [M+H]+ 300.894 88 1 27 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M303T105 0.0870188772438917 0.000299053895961737 0.00216450216450216 0.00131832645475146 0.00565386624040257 1 1 1 1.63279923434455 Sc:Vv 0.1888545428109 5.43357444570505e-09 down 5847 M303T105 303.104542451088 303.103655657054 303.105281958775 104.8835 97.489 113.881 22 21 68408 802686.471636363 304605.435 547970.7312 296497.324958333 301966.612307692 292476.3820625 209649.6528125 174152.44097561 158645.977473684 146706.5578125 142425.181818182 116544.781043478 114100.938318182 146120.945837838 16973.0928 51198.4871794872 115558.45012844 64769.4734318182 19262.3695 122938.518647059 72299.2459586007 65758.8033578396 16694.3525457943 8581.82249152542 64725.7724268436 59008.6712341309 [463][M]+ [M+K]+ 264.14 147 18 65 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide C14853
M303T178 17.0602536051278 0.0090856802315529 0.00216450216450216 0.0192019310592068 0.00565386624040257 1 1 1 1.27161866602687 Sc:Vv 0.328552733431309 0.115497985618793 up 5834 M303T178 303.049353177835 303.048535008008 303.049747681357 177.959 169.76 184.579 15 14 81741 57351.208442688 57253.2471351352 71643.1985810693 31812.3598135489 41552.2071075439 14506.3384615385 79951.9696216216 215727.5395125 205130.371076923 266842.606 231431.289681159 233076.452537313 207663.790508197 114099.603913043 25460.2878255208 23727.5272886987 17137.6289306641 39786.2639126248 21805.3951220242 43643.2636244754 485069.282584615 615873.950525424 70285.8383547026 2794082.89084112 73538.1326234 246707.326764706 107 19 328 TRUE TRUE 0 0 1 0 - - - - - - 6 tricetin;robustaquinone F;8-hydroxykaempferol;8-hydroxy-luteolin;bracteatin;quercetin CPD-12570;CPD-9620;CPD-14867;CPD-16763;CPD-3001;CPD-520 13 Quercetin;8-Hydroxykaempferol;2'-Hydroxypseudobaptigenin;Bracteatin;6-Hydroxykaempferol;6-Hydroxyluteolin;Hypolaetin;Isoetin;Morin;Robinetin;Tricetin;2-(4-Hydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-1-benzopyran-4-one;5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone C00389;C02806;C03662;C08577;C10068;C10072;C10078;C10079;C10105;C10177;C10192;C15031;C05155
M303T242 0.152765127334445 0.000176414370345364 0.00216450216450216 0.000894651427225733 0.00565386624040257 1 1 1 1.26696603148562 Sc:Vv 0.216749937045966 0.211636196508558 down 5826 M303T242 302.911247461869 302.906328240625 302.913077054034 242.4315 240.253 252.295 22 21 2775 6263.09499999999 4112.46005354256 20233.038 11444.0825806452 14291.8105263158 5614.67039999999 9519.64275 8046.10786666667 11811.8781935484 11859.032 12451.5507692308 7156.69578947368 13535.0416129032 10489.1328 13613.7379310345 16937.8919666667 3475.19793701172 10545.9624642857 4747.1136 6743.39328115958 3663 1899.19081115723 949.642000000001 2254.244625 1296.80658853465 3365.36 [M+Na]+ 279.921 [M+H]+ 301.903 65 1 17 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M303T275 0.0748669620317214 9.29587814299912e-05 0.00216450216450216 0.000562199790777987 0.00565386624040257 1 1 1 1.75288418988943 Sc:Vv 0.745169270274387 0.0951604806310288 down 5821 M303T275 302.593304553443 302.591102516938 302.598856516239 275.197 263.252 277.931 17 14 7177 22032.4263157894 11449.3310526316 13698.5628823529 19246.8375 21465.5491764707 34751.2494285714 35560.6403478261 16785.2418416341 7814.83196411133 9873.38376978824 7076.67743241159 10557.4627649644 10722.5453125 4179.8492307692 9805.97799999996 8839.82233333333 13345.7149047619 14540.9742857143 11784.1988309972 20955.3030666667 4375.36337601511 1511.86040296053 932.423625599254 2953.71514587402 366.868441495028 1592.28158248098 [460][M+1]2+ 15 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M303T310 15.6573256168142 0.00733760054467468 0.00432900432900433 0.0161490396113329 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.34007276688902 Sc:Vv 0.663381837741436 2.50523222234724e-08 up 5849 M303T310 303.115812579035 303.110034604431 303.123728168505 310.139 293.472 320.505 18 16 37695 11754.94375 9392.0233333333 29454.0204843374 7630.84874999996 7732.86780000003 16965.866125 25513.1829333335 9671.21679999998 6146.61824999997 6114.14572727272 14759.84462 27963.9811340332 4667.96571428566 26348.3489227295 28201.2430964879 22901.4926256452 24788.5462402344 4752.9466923077 1814.0325 7030.47512500001 6593.50879999997 133746.992170061 34110.028943743 13344.768 7741.33333333333 48117.5235778809 105 3 42 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 11 Dibenzo[a,l]pyrene;Dibenzo[a,h]pyrene;Dibenzo[a,i]pyrene;Dibenzo[a,e]fluoranthene;Dibenzo[a,e]pyrene;Dibenzo[e,l]pyrene;Naphtho[1,2-b]fluoranthene;Naphtho[2,1-a]fluoranthene;Naphtho[2,3-e]pyrene;Bicozamycin;3''-Deamino-3''-oxonicotianamine C19174;C19222;C19223;C19390;C19393;C19394;C19465;C19466;C19467;C11259;C15486
M303T324 0.198152683422004 5.78967504201414e-05 0.00216450216450216 0.000403014857720309 0.00565386624040257 1 1 1 1.29889969827327 Sc:Vv 0.419710337760252 0.234319121562144 down 5827 M303T324 302.917235188459 302.912396553964 302.919873852081 324.3105 322.462 327.225 16 16 2525 7679.16023076924 4180.37999999999 7105.65913333331 4952.95500000001 5191.01866666666 3879.379 5307.60455555552 2222.96762962962 2705.09333333334 3188.00999999996 1738.23199999999 1504.06819999999 2437.96100000003 3748.665375 3126.43542480469 2714.582 1031.19152069092 2877.03700637817 750.022000000004 2673.39624999998 4356.3032913208 1104.67941623264 2117.31641981337 0 2438.11724853516 2771.08854166667 149 2 42 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M303T327 0.312639929903416 0.000295633292773418 0.00216450216450216 0.00130864481292812 0.00565386624040257 1 1 1 1.00416124611648 Sc:Vv 0.207775320776366 0.0210326016788586 down 5824 M303T327 302.883257024898 302.878863360486 302.88908566662 326.778 323.052 330.005 23 23 1669 5456.72181818184 3431.58923076922 6708.5832 3216.21666666669 3060.19999999999 2878.02428571428 3679.19999999999 2971.93676923078 2810.57349999999 3780.66461538462 2785.70945454545 1907.57333333334 2860.16333333334 2272.31817391305 1401.20322222223 2525.04063636364 488.708 2342.54583333332 2780.9878692627 2915.28222222223 3685.60710754395 2444.63449999999 1340.05882352941 1513.08674926758 3529.92307692308 2796.3 [M+2K-H]+ 225.965 47 2 46 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M303T358 303.32276247914 1.16447267818462e-07 0.00216450216450216 7.44060069424814e-06 0.00565386624040257 1 1 1 2.48851490414256 Sc:Vv 0.436161713164668 8.43093089416108e-08 up 5825 M303T358 302.906120582189 302.904923051435 302.907273131515 357.888 337.434 369.027 18 15 21462 117.4443359375 224.715705871582 208.51318359375 1403.94089355469 453.570020403181 481.651489257812 3651.32075000002 8423.3655 12049.2762352941 6400.8887142857 9997.44000000001 13850.2780952381 5883.52 14609.6029333333 143.248933919271 850.2333984375 1911.32247058824 598.118865966797 166.210613250732 318.15502726237 105104.229130435 84376.2705882354 21175.6235294117 72889.4947368421 23045.3723076922 70678.2615789477 [M+K]+ 263.943 12 1 46 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M303T417_2 0.293423977010212 5.86531212744853e-05 0.00216450216450216 0.00040635518375022 0.00565386624040257 1 1 1 1.10474795790925 Sc:Vv 0.151913275544665 0.136412326500664 down 5850 M303T417_2 303.129021274532 303.117625777185 303.132002878069 417.032 414.326 432.744 29 24 13203 41169.8289473685 61066.3356291118 48562.4813333335 44694.6923076923 71634.793958162 31087.2662941176 27062.5649999999 24131.7717333333 26526.2196874999 34147.4817391304 25409.1541666667 30140.9515789473 24662.1570666666 33453.735 28871.0938333334 43992.2621785715 55577.5528421053 19247.3252173913 20206.9820943396 41313.4934545455 14856.4717368421 24577.5817790698 13959.1534736842 22474.7539130435 30369.948 19851.4517647059 14 7 329 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M303T433 0.129001498019692 0.00171067819773597 0.00216450216450216 0.00502308780489057 0.00565386624040257 1 1 1 1.33778048201501 Sc:Vv 1.1166307123187 2.07673563995147e-08 down 5831 M303T433 303.003093582077 303.000268148458 303.012124600156 432.839 428.309 445.589 13 13 27461 30721.8834228516 41617.9174804688 28811.0364818573 11745.0546773275 14157.3450565338 20932.418485369 33439.269625 8274.12274000001 2992.19353846155 3171.4607142857 3523.03292307692 6127.23211764704 6461.46750000001 36228.3117294312 132097.617198944 21322.7123535156 1282.10727272728 28058.8692970276 5689.06961598116 3828.36888888889 13976.851875 11599.7575476191 2910.84000000001 3521.118 3641.78571428571 51123.3601074219 148 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Frutinone C09008
M303T87 0.25281579825054 0.0125246817061087 0.00216450216450216 0.0250378889070103 0.00565386624040257 1 1 1 1.17977105535182 Sc:Vv 0.131384183863374 0.0352103925631311 down 5848 M303T87 303.104536237852 303.103998868028 303.111362468578 87.483 80.272 92.741 13 13 15826 148508.8275 35177.3268872942 57061.5317378189 71894.074 73371.245948718 62395.2186 67938.5805714285 57986.1044542717 45544.0899384022 45525.6123703704 48892.7733333334 47433.1185714286 50209.2743225806 47848.8477272727 28146.250622657 20024.7671543468 19016.6428132899 12694.965 8196.70568749999 22651.084886339 59282.6488571167 2494.8027 13842.0613884761 17301.4563903809 33495.8871231079 29777.2560866918 88 13 424 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide C14853
M304T106 0.194539586166469 0.0105790841440964 0.00216450216450216 0.0218092744664459 0.00565386624040257 1 1 1 1.33938488847091 Sc:Vv 0.174718905127785 0.019250780429151 down 5880 M304T106 304.108097896802 304.107324589553 304.117884050443 106.263 91.321 134.004 22 20 9202 108342.617515151 41043.0675 73800.274 60334.0901190476 38044.7530434783 34199.3344 26738.768 22164.0767425537 19992.9034482759 18464.2533225806 17550.5484 14753.2636153846 17061.1628 17347.8916153846 14294.4222972973 18667.744375 13196.9889056604 9724.03833333334 4787.76195930032 15334.3033684211 5160.25400000001 37936.3142647021 15859.76171875 21516.166821454 1088.7868 21771.0048934937 [463][M+1]+ 147 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Flumazenil;2,3,3-Triphenylacrylonitrile C07825;C14599
M304T391 8.7926205264671 2.58822441082995e-07 0.00216450216450216 1.14691026002372e-05 0.00565386624040257 1 1 1 1.39999065875908 Sc:Vv 0.184923778535596 0.160131172431227 up 5869 M304T391 304.025684891092 304.020600485567 304.027723254144 391.499 387.859 408.339 17 17 12707 1606.93659524357 2059.87038269043 3076.3052657278 1700.41749974301 2609.42956373427 3132.36680094401 12082.1576666667 8802.46923076925 9812.25761904762 7857.50942105263 11491.137 12962.6661764706 9973.45374999998 12885.9435 2248.90380859375 1486.35120815701 1298.33 1050 1519.19111022949 1549.15636363637 30015.18 43066.88 29021.5277777778 30339.3277777778 30387.5216842107 26071.7755000001 26 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Nedaplatin;2-Amino-1,2-bis(p-chlorophenyl)ethanol C12862;C15427
M304T408 0.217512684736537 1.70623474224651e-05 0.00216450216450216 0.000175751186851284 0.00565386624040257 1 1 1 1.21546287344192 Sc:Vv 0.454442817708601 0.261097101737342 down 5871 M304T408 304.051097150946 304.049944100531 304.053416563187 407.775 402.578 419.395 27 26 33086 100863.056411765 55501.9844210527 36815.4901818182 90186.2777777779 97691.4168947365 69248.9647058824 66736.3710588237 33225.6608888889 46414.3378500001 52926.5905263157 57559.48875 84792.3568421052 134563.742526316 82926.3580645161 101052.888 78273.6131578947 43978.265625 95670.0309444444 97967.2490526317 81927.372631579 30374.89 17541.81 27159.3636363636 39153.1845614035 39499.5170000001 50759.3836842106 [464][M]+ 16 11 224 TRUE FALSE 0 0 1 0 - - - - - - 2 γ-L-glutamyl-(S)-methyl-L-cysteine;albendazole CPD-17447;ALBENDAZOLE 1 Albendazole C01779
M304T455 7.63513813290679 0.000231894113697551 0.00216450216450216 0.00109581153325647 0.00565386624040257 1 1 1 1.41726111331098 Sc:Vv 0.245534249097504 0.0556636668171105 up 5886 M304T455 304.160772884184 304.159792351529 304.161611131581 454.9525 444.46 462.299 16 15 146893 21896.174325382 60188.5927626666 30071.7105263158 110879.076028263 64828.1125488281 28866.3807449341 135041.402 121071.24575 119477.905764706 111010.097647059 158023.44667347 93634.9800000003 78290.0317222218 161483.936181818 35038.6062222223 42930.263197955 35663.6234944661 24495.5732493681 28740.8187120226 24975.2632141113 238127.866071429 161652.201 607731.625913043 153469.908 774017.978260869 517273.554947369 [M+K]+ 265.2 [M+H]+ 303.145 29 7 342 TRUE FALSE 1 score{0.9998}adduct{(M+CH3CN+H)+}name{Pro-Phe}labid{n01155} 0 1 1 Pro-Phe HMDB11179 Organic acids and derivatives - - 5226097 1 scopolamine SCOPOLAMINE 5 Nicotianamine;Cocaine;Scopolamine;Carinatine;11alpha-Hydroxygalanthamine C05324;C01416;C01851;C08523;C12172
M304T491 0.02366499610498 4.32903841344718e-06 0.00216450216450216 7.31812602185355e-05 0.00565386624040257 1 1 1 1.86773219145759 Sc:Vv 0.219518884128092 1.02239299492813e-08 down 5885 M304T491 304.161440372886 304.159615091601 304.162044587047 491.327 488.167 504.522 25 24 346081 674205.829565217 948610.9326 264613.441304348 2080973.51636363 944344.576043476 989252.846380953 1915211.1487619 1324210.74685714 1199090.58761905 1159020.04228571 1075522.43809524 1070058.62590909 1135104.24840909 956000.098461538 311646.481941177 978242.576516129 2184953.16347826 396693.328124999 242863.5 1291553.5375 56305.2244482759 54632.3871730769 19125.2058003744 28886.0869565217 20446.2143 22991.4265711167 [466][M]+ [M+NH4]+ 286.127 [M+H]+ 303.155 85 21 660 TRUE FALSE 1 score{0.9998}adduct{(M+CH3CN+H)+}name{Pro-Phe}labid{n01155} 0 1 1 Pro-Phe HMDB11179 Organic acids and derivatives - - 5226097 0 - - 0 - -
M305T243 0.109501631763945 0.000275489057533091 0.00216450216450216 0.00123764801276903 0.00565386624040257 1 1 1 1.37424491699776 Sc:Vv 0.059867939845521 0.0275580549658588 down 5902 M305T243 304.90865914691 304.906977412983 304.910538106414 242.618 239.575 245.36 21 21 2014 3511.33333333333 3382.11409053096 16379.3347368421 11026.2707777778 12104.0207692308 4574.32704 7925.93271428572 7651.63203333333 7510.02411538461 7709.04375 7267.07869565218 8352.4356 8215.11538461538 8313.40751851851 9517.01185714286 14532.2222222222 2032.1585625 7281.07527272727 3876.16383870968 3674.87352941176 1634.208 1388.44153109464 719.456150935246 1758.05442810059 1360.68761415835 1033.3624 65 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 2,3,7,8-Tetrachlorodibenzofuran C18104
M305T279_1 0.117508154367524 0.000271366372470314 0.00216450216450216 0.00122615466607743 0.00565386624040257 1 1 1 1.59920294380687 Sc:Vv 0.368206661563687 0.120172299066048 down 5909 M305T279_1 305.081101923093 305.068930642426 305.082161860916 278.9245 270.167 280.608 22 22 21188 69779.9871999999 82194.1199501439 41079.4329473685 34086.19305 46702.7331034483 43361.77794 63504.35 56918.9134499999 27222.048 27185.1333333333 21625.4784705883 32717.9653333334 37556.0484210526 41233.0001156456 50404.0095263158 58081.6471991288 45055.5635121952 36587.6035 19069.8928965517 42940.743 46864.4494444446 8812.27882352941 5782.61892857145 8038.44352941178 4299.27248614767 12940.5805833333 [468][M]2+ 45 1 264 TRUE TRUE 1 score{0.9824}adduct{(2M+H)+}name{Oxypurinol}labid{S0165} 0 1 1 Oxypurinol HMDB00786 Alkaloids and derivatives C07599 2465-59-0 4644 0 - - 0 - -
M305T327 0.217673937703287 2.66812877887877e-05 0.00216450216450216 0.000236943342042041 0.00565386624040257 1 1 1 1.29951404897077 Sc:Vv 0.285195496220736 0.218313091342624 down 5901 M305T327 304.860629422691 304.858589062817 304.863794014578 327.429 321.132 331.386 17 17 1991 2977.33333333334 2434.29888888888 3887.85727272727 2477.15500000001 2831.69570922852 2289.8148 2347.30125 1446.93942857144 1172.316 1195.337 1876.47929000854 1014.35999999999 1258.77557142858 1596.10071428571 1297.4568901062 1296.87525 1055.88544464111 2112.43800735474 1311.501 1702.05544444443 1220.42072296143 598.605999999999 1283.50469970703 796.7138671875 908.600000000001 667.377499999997 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chlorquinox C18936
M305T373 0.253659808851546 1.50197444308119e-05 0.00216450216450216 0.000162330189869262 0.00565386624040257 1 1 1 1.0795592424039 Sc:Vv 0.0766234929536578 0.0731445163042219 down 5925 M305T373 305.155792852669 305.144090391239 305.156590936908 373.081 357.444 380.463 16 14 10936 50068.2891235352 29405.25 43996.5402593198 66298.9610000001 66802.1648 74926.4143756369 29777.944 28520.1780464866 31880.7425925927 34479.9742334539 30969.7739130435 28464.4462367467 31725.3986923077 31924.978 34114.3928125001 34633.4211764705 94860.2623846155 79208.9958695651 71208.5507307693 79033.330909091 18937.7376636323 14524.5256870815 18161.1985996791 16241.689400051 22472.1573375355 22900.322559175 3 12 104 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M305T382_1 4.86997279564606 3.02762227833718e-05 0.00216450216450216 0.000262893317034048 0.00565386624040257 1 1 1 1.14720248622709 Sc:Vv 0.272280521997291 0.268211388922889 up 5904 M305T382_1 305.008250838378 305.006202274292 305.010240805904 382.399 378.708 384.114 13 13 5589 858.607807506214 1771.46531677246 1365.02082707332 1776.85362659801 2007.65932117809 1718.83464743874 5150.8422142857 6217.53546153846 5284.44320000001 5190.06142857144 8115.97176470586 2820.035 6113.91000000001 4952.07738461537 1459.33449485085 1910.97671508789 1139.15948486328 756.250066583807 1817.24200693766 651.352078524503 8744.788 9275.56246153845 14859.4922666667 5125.69473266602 10941.5506666666 6934.44230769231 23 1 83 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M305T408 0.276040610578759 0.000430240247168394 0.00216450216450216 0.00173230636505439 0.00565386624040257 1 1 1 1.07908581975873 Sc:Vv 0.551967005093378 0.227326174017694 down 5906 M305T408 305.052758065516 305.049183974401 305.053921436684 407.671 402.673 409.988 24 24 14638 18698.7705882354 12983.68 7924.67142857143 18956.8462499999 21456.8670588236 19183.9347058824 12147.839 5771.431375 11113.736117647 13400.7 11608.905 21444.1772727273 34382.3785714286 19444.48 57547.9479980469 15665.1666666667 9089.61733333334 24528 23577.55 15519.8306249999 6780.15999999999 5709.58333333332 12203.235943134 4805.36428571429 11343.6514285714 12660.4668235294 [464][M+1]+ 16 1 26 TRUE TRUE 2 score{0.9979}adduct{(M+H-H2O)+}name{Thymidine 5'-monophosphate}labid{n01509};score{0.9966}adduct{(M+H-H2O)+}name{Deoxythymidine 5'-phosphate (dTMP)}labid{L0056} 0 1 2 Thymidine 5'-monophosphate;Deoxythymidine 5'-phosphate (dTMP) HMDB01227;HMDB01227 Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues C00364;C00364 365-07-1;365-07-1 9700;9700 1 p-aminobenzoyl glutamate CPD0-889 3 Niflumic;N-(p-Nitrobenzyl)phthalimide;Dinex C13698;C14265;C19038
M305T42 0.109782294624851 2.09399700864929e-06 0.00216450216450216 4.5109813940646e-05 0.00565386624040257 1 1 1 1.43443455680472 Sc:Vv 0.0640095332654353 0.00911947918665345 down 5926 M305T42 305.156707438797 305.15035297976 305.157956115993 42.059 36.339 46.76 26 25 202989 541985.5892 241993.196052632 500369.287413793 258809.396622222 372104.325 177807.891857143 361687.914642857 359260.4296875 351661.844 350177.83775 351527.776425 333533.547692308 322653.775230769 282391.23708 445282.85375 512836.35 242485.233958333 144938.013733333 464957.12692 318213.5703125 39991.38 35789.8851428572 48748.7932962963 36386.7265238095 61792.5765752792 38395.1911904762 [470][M]+ [M+Na]+ 282.168 77 18 254 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M305T425 0.211542225111633 1.18626502331654e-05 0.00216450216450216 0.000138508928192727 0.00565386624040257 1 1 1 1.24167412292887 Sc:Vv 0.0560418247232245 0.0439661880614812 down 5928 M305T425 305.170016747306 305.16832022925 305.171229263534 425.003 421.635 432.155 26 25 26628 65509.5612500002 50812.8400000001 48910.2786666668 45295.3157894737 105024.159435484 55790.6490810811 43576.8105 37272.3088888889 36676.7580526316 38902.8644444445 37684.326 37772.0504736842 35585.0152000001 34602.2426842104 70949.6480000003 60915 44751.1633333333 39285.92 24507.1527777778 96924.9840000002 8615.98905555556 15535.6329411765 20542.5325113932 16386.9473684211 16953.3822222222 17700.2236842105 [471][M]+ 20 5 120 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Discadenine;12-trans-Hydroxy C01804;C16508
M305T438 0.0857204299586363 0.000160917897154743 0.00216450216450216 0.000837499653319306 0.00565386624040257 1 1 1 1.55662324109175 Sc:Vv 0.0695888064100871 0.0612994774482581 down 5920 M305T438 305.145116298248 305.144002223372 305.146821510145 437.845 428.074 440.157 25 20 46989 91300.4703 110619.788857143 27633.0963134766 167409.01045 85734.9638333333 108685.888235294 47567.0818125001 40559.2271999999 46890.6048947366 40558.2908823529 44154.5157647058 39693.3536666668 41293.6673333333 39320.0662105263 23613.1 46029.4566388889 119549.918088235 27632.0905049642 11033.1442941176 105995.643205128 8437.254 11900.240625 10507.6286315918 11699.842 11309.9997444153 9847.28483145578 133 10 490 TRUE FALSE 1 score{0.9852}adduct{(M+K)+}name{Desipramine}labid{n01170} 0 1 1 Desipramine HMDB15282 Organoheterocyclic compounds C06943 50-47-5 2995 0 - - 2 Nopaline;Clavamycin C01682;C17365
M305T439 0.369334628435128 0.0101063996463935 0.0649350649350649 0.02096716792706 0.0986486055616434 0.833333333333333 0.5 1 1.08806187713364 Sc:Vv 0.0755078814700832 0.0366735550620781 down 5930 M305T439 305.169879764946 305.164808129329 305.179606445065 438.6555 436.159 458.974 20 19 14695 51058.0251428572 29450.0732727272 41743.4634500001 38776.0124761904 47970.7803115845 45484.2294054533 32377.5741 32507.4801796361 27241.2952 25747.3787499999 27225.4457142857 26317.1649999999 28644.2968421052 27860.4354 43339.24 30934.9265714286 26861.5547826087 31973.583 15836.1105651855 52066.0979999999 9077.78437499999 7408.41111111112 15337.8112254423 16090.8248944964 14831.3552055359 73416.434285714 133 6 430 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Discadenine;12-trans-Hydroxy C01804;C16508
M305T478 14.6576324353442 3.26558563422072e-05 0.00216450216450216 0.000276411017289655 0.00565386624040257 1 1 1 1.73919434430621 Sc:Vv 0.336135517029748 0.066699287466828 up 5903 M305T478 304.998098375461 304.987463771738 304.999725558601 477.549 461.989 493.385 24 21 4784 9583.01547677176 2123.52 8043.42803955078 3078.12184615384 8551.75155421666 3295.67233333333 11844.6178571429 20837.0619512195 25237.17 25079.4753846154 35263.2251428571 20654.7286956521 14138.5667999999 23765.3179487179 2186.69785714286 5593.88034057617 4958.69515789472 2873.034 2475.49 8726.66972961426 46608.9776744186 66115.6184133333 58572.189 36854.934923077 65752.4682622951 113543.176322917 120 2 81 TRUE FALSE 3 score{0.9815}adduct{(M-H+2Na)+}name{D-Fructose-6-phosphate}labid{L0326};score{0.9747}adduct{(M-H+2Na)+}name{Beta-D-Fructose 6-phosphate}labid{L0273};score{0.9184}adduct{(M-H+2Na)+}name{Beta-D-Fructose 2-phosphate}labid{S0305} 0 1 3 D-Fructose-6-phosphate;Beta-D-Fructose 6-phosphate;Beta-D-Fructose 2-phosphate HMDB00124;HMDB03971;HMDB06800 Organophosphorus compounds;Organooxygen compounds;Organooxygen compounds C00085;C05345;C03267 643-13-0;-;- 69507;440641;193537 0 - - 0 - -
M305T491 0.0728399006221915 5.81668314359405e-05 0.00216450216450216 0.000404150821047993 0.00565386624040257 1 1 1 1.52279206279757 Sc:Vv 0.217969218200421 5.15634585134156e-09 down 5929 M305T491 305.164274890779 305.162756432219 305.164920142149 491.3495 489.261 493.369 20 20 50522 101675.406818182 124400.64 43001.0804347827 277239.860999999 134041.772375 142905.0305 257554.174842105 180111.204571428 160329.873 153123.9762 146728.905909091 148874.740666667 157198.995909091 125510.890909091 45421.7669333333 137322.445333333 293128.012571429 60985.2979999999 48520.36 222768.392076923 13649.6593513489 11878.1705799932 16051.7619657971 8738.6199115954 14897.9140452509 14043.8267032399 [466][M+1]+ 85 17 410 TRUE TRUE 0 0 1 0 - - - - - - 1 cocaine CPD-9776 2 Balfourodinium;Malonoben C10648;C19039
M306T214 7.27266585844925 0.00166236530894798 0.00432900432900433 0.00491645622733555 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.27269888894296 Sc:Vv 0.195555532545829 0.159754138610538 up 5954 M306T214 306.132490774823 306.129772270181 306.137111613843 213.958 202.386 231.612 23 16 5934 4019.832 1252.52036325555 1522.90923349481 954.702624152688 996.623804428998 928.199601173401 8520.88024242424 6025.2079047619 10078.6348055556 8124.21904761904 7193.09 5459.71494736842 6982.59449999999 7621.70713043478 1619.958 1309.7827190823 1439.23233032227 1276.72602215935 586.560886158663 5126.25390116374 30761.4096842105 27636.8733333333 2455.24854545455 12318.7189473684 14218.5166666667 13574.534 [M-2H+3K]+ 191.258 [M+2K-H]+ 229.214 69 2 74 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M306T28 0.0199125275310701 1.77534843393371e-08 0.00216450216450216 2.67599635099469e-06 0.00565386624040257 1 1 1 2.12589443286958 Sc:Vv 0.453270367248313 4.06892236124515e-08 down 5936 M306T28 305.950163172019 305.948962046551 305.952841444022 28.061 26.302 30.819 20 20 2808 8602.784 7319.94973333333 4732.42666666667 6068.38466666667 8105.24271428572 5019.91875 9429.04607142857 4984.23225 2747.343 4511.188 4201.65818181818 2174.19428571429 4846.1875 3931.726 5875.59733333333 1532.96 1998.81538461538 2937.156 4392.40130769231 4533.3795 500.579538345337 611.381543939764 157.681457172741 271.384429931641 277.440886878967 342.631149291992 [M+2Na-H]+ 260.979 [M+Na]+ 282.961 110 3 21 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M306T289 0.192871839908688 0.000153853712864593 0.00216450216450216 0.000811147131008527 0.00565386624040257 1 1 1 1.15847331010098 Sc:Vv 0.209767073935233 0.0846070250186621 down 5966 M306T289 306.212669818126 306.211276471476 306.214835502752 288.813 286.479 290.232 15 15 3150 4321.603 3332.07253333334 1799.91852823893 7516.42499999996 4396.53363636365 3713.43199999999 3598.82459999999 3659.565 2438.73286946615 2960.94125000001 2559.9983215332 2150.47285714285 2025.36895751953 2446.24050000002 5633.29166666664 3212.66249999999 5970.93942857143 3771.19459999998 3212.63329999998 10586.5998333333 1480.10681152344 1068.5281100803 382.631176757813 1352.11242675781 1147.54699707031 802.174829101562 66 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M306T306 0.173764373949304 2.66247263805177e-05 0.00216450216450216 0.000236855879622282 0.00565386624040257 1 1 1 1.31763197448014 Sc:Vv 0.50640999787608 0.245299365053197 down 5948 M306T306 306.104830947344 306.103094307464 306.116080679708 305.9045 302.751 318.151 20 20 10936 32838.6098823529 34166.4855625002 55711.6954482758 17799.9917142856 33841.6028695652 21870.3441904763 9491.39423076925 6536.47499999999 14760.0492 12768.9735 14696.71875 12529.34736 20391.7243958333 30470.9958333333 6174.99999999999 25837.7835625543 18617.1399728875 10356.1184081633 7031.20357142857 8811.67653846155 19894.5166625977 13661.1560058594 7237.66095238094 14817.9890854779 8842.46146341464 20773.8719900031 [472][M]2+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M306T411 0.263086400992241 0.000836860015368502 0.00216450216450216 0.00289722120161587 0.00565386624040257 1 1 1 1.2096714137579 Sc:Vv 0.556325457032877 0.0313476968248333 down 5938 M306T411 306.012927277775 306.0117015772 306.014471933515 410.962 407.993 412.309 25 25 23736 27956.7615384615 21537.5133333333 14608.7666666666 21839.6033333335 29031.1967272726 28268.809 85792.2750588235 53980.323923077 35273.0375714284 25265.4875 16676.9672727273 36508.5436363636 42599.7740000001 17409.5998347356 37335.1169230767 21273.6364285715 32794.24 28104.4028571428 59437.5553846156 36202.0906250001 42284.0288888888 16540.4171333334 7753.39142857144 9777.24444444444 6109.00908333333 3950.73249999999 [M+K]+ 267.046 [M+H]+ 305.004 111 2 110 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Isoimide;Imide C10971;C10972
M306T42 0.124901183335883 1.27182571533059e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 1.41195739184031 Sc:Vv 0.0851595216952096 0.0501002502706834 down 5959 M306T42 306.160020352618 306.157422442589 306.161775979859 42.084 39.518 46.76 24 24 28023 79183.4868 39609.9281818182 72134.6086875 43654.24836 56209.106 27227.5776923077 58759.8515294118 56319.5664864865 46197.0424285714 51934.818 49299.5542941176 43324.4388888889 49392.6186666667 49430.9577741935 65065.356 75826.4 33579.873 20776.82908 71712.9635294118 47022.09375 9907.76875 5759.024 7816.70463157895 10005.4589143836 12300.9470203945 8489.52785714286 [470][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Difenpiramide C17720
M306T439 0.322898199300953 8.8939817290981e-05 0.00216450216450216 0.000543202821761072 0.00565386624040257 1 1 1 1.00279739693449 Sc:Vv 0.204336446273706 1.29087707938537e-08 down 5965 M306T439 306.173341818723 306.171572806113 306.18444764663 439.4625 437.281 452.234 14 13 4784 9995.73021739128 6453.51136363637 7915.69210526318 16903.115345202 9627.27652173914 9358.61636363635 7364.59312500002 8918.48263389186 10256.7456130981 7982.95056152344 6660.78585714284 8083.16599527995 9394.89805772569 4969.67090909091 10805.1850434783 4918.41000000001 8823.28122965495 7676.5945 1660.698 11316.800952381 3782.5981648763 5228.49755859375 5040.99956597222 5321.03874206543 4834.96065027574 3756.27828440947 193 4 113 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 SDS C11166
M306T491 0.0852404366474433 4.72264688669705e-05 0.00216450216450216 0.000351641288454067 0.00565386624040257 1 1 1 1.50272465257903 Sc:Vv 0.188008614042637 0.0323112339292698 down 5961 M306T491 306.165518287355 306.163884656588 306.1666809817 491.1295 489.261 492.521 18 18 7483 17103.89925 18477.38636 7660.84695652173 42064.8963636363 24149.6677241379 21885.0532105263 35503.3093333332 25053.0271578947 23350.1882380952 21479.93055 21130.3496666666 23035.5156086956 23761.9836 18765.26925 7924.88713582357 18557.3 43475.3565714286 11086.8109677419 8471.5997666579 30132.4649999999 2928.15054829915 1887.67876931895 2793.49449375698 1879.43778268914 2558.68582551376 2788.13146254596 [466][M+2]+ 85 10 229 TRUE FALSE 1 score{0.8298}adduct{(M+H)+}name{Arg-Met}labid{n01419} 0 1 1 Arg-Met - Organic acids and derivatives - - - 0 - - 5 Buprofezin;6'-Oxolividamine;4'-Oxolividamine;Amabiline;Supinine C10912;C21256;C21257;C10263;C10403
M307T142 0.0247796183012716 9.16297292630173e-05 0.00216450216450216 0.000555304498425409 0.00565386624040257 1 1 1 2.09093429893972 Sc:Vv 0.803351612632656 0.155910472508922 down 5983 M307T142 307.069844557362 307.065231781617 307.070485340548 141.5225 133.813 159.916 28 23 58603 776302.120086956 387978.295826087 380360.227102041 232983.353076923 824863.50681132 426864.376615385 1005936.15966667 760490.238444444 286519.657083333 117116.7859 144943.719584416 445132.546071429 426627.428837838 55242.5127692307 127651.995428571 73665.9704857142 110215.7308125 203448.919304348 44209.2355 193075.640483871 5132.29008333335 16578.8522399902 3557.01915789474 9314.22362500001 14704.9389862061 16231.2646179199 [476][M]+ [M+K]+ 268.103 140 19 135 TRUE FALSE 0 0 1 0 - - - - - - 1 3'-azido-3'-deoxythymidine CPD-15110 2 Isoprothiolane;Musk C11112;C19461
M307T217 10.5788895690576 0.000157208666734041 0.00216450216450216 0.000822451219843314 0.00565386624040257 1 1 1 1.50783531979108 Sc:Vv 0.247356520635962 0.053450112115703 up 6001 M307T217 307.128246733858 307.127179049843 307.136006732119 216.9545 202.825 223.829 16 15 10232 3304.56900506271 2266.04295349121 3066.48149671053 1758.05271821864 2242.54875183105 2488.97121906281 8544.01121052631 10322.92695 11980.5543333333 13379.2761904762 16623.2243692308 8941.06230769231 9339.16316666666 11748.005875 3888.58385714286 1988.62377211627 3276.34922790527 3903.4034244313 956.479835510254 3992.87085499483 12670.1624166667 10261.1775 31646.62 64539.9116923077 25775.1952173913 27275.8592307692 [M+H-H20]+ 324.137 154 4 56 TRUE FALSE 0 0 1 0 - - - - - - 1 (-)-phaseollidin CPD-4885 7 Phaseollidin;Isobavachalcone;Spathelia;Glabranin;Glabridin;(-)-Phaseollinisoflavan;Otobain C05230;C08648;C09048;C09752;C10421;C10515;C10728
M307T25 9.94816047315778 5.91755678285674e-05 0.00216450216450216 0.000409010670758652 0.00565386624040257 1 1 1 1.50444753391865 Sc:Vv 0.1673843601171 0.157664181000472 up 5995 M307T25 307.109061554183 307.106885914594 307.110252742898 25.381 24.417 26.565 14 14 10347 545.972672224045 2988.56636047363 621.434823989868 1111.6815290451 847.118625640869 1581.96555546352 1960.33175 1410.70770263672 1721.9256 1320.815 1300.91413675036 1632.9432 1141.88738461538 1454.50671780109 5117.891 3613.38305555556 2947.164 5161.86169230769 5381.43728571429 947.233405303955 6735.95689738881 16979.1975 24840.6666666667 14627.4887692308 13250.272 17530.173 30 5 25 TRUE FALSE 0 0 1 0 - - - - - - 2 indole-3-acetyl-methionine;methylene blue CPD-11228;CPD0-1625 8 Glutathione;Diethylstilbestrol;4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene;Equilin;17alpha-Dihydroequilenin;3-Hydroxyestra-1,3,5(10),6-tetraen-17-one;Indanestrol;4,4'-(2-Ethyl-1-butenylidene)diphenol C19689;C07620;C13625;C14392;C14498;C14650;C14738;C15168
M307T278 0.0912014490810231 0.00156237782518534 0.00216450216450216 0.00467282525838312 0.00565386624040257 1 1 1 1.67113515984665 Sc:Vv 0.351206421404822 0.243413124126283 down 5981 M307T278 307.03383675048 307.031586779072 307.035089520777 277.919 276.271 281.371 17 17 3759 21238.3946666667 8379.67384615383 17809.5455483871 12397.4676666667 19579.9315909091 10389.2553529412 4233.88700000002 7706.47992425216 4275.96301269531 6544.18357894739 5990.08833007813 7437.61341176468 11853.0408888889 7663.26318749998 14527.19325 8402.06452380954 8520.90188679246 7611.30242105262 8149.34177760074 18707.0377090909 5223.2409866333 2232.21611620032 351.904724121094 3793.9066666667 358.693773352582 3299.07672396573 [M+3Na-2H]+ 240.075 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dinoseb;Dinoterb C14302;C18671
M307T306 0.0802703002725789 1.64128122251485e-06 0.00216450216450216 3.98688911841055e-05 0.00565386624040257 1 1 1 1.67594117997601 Sc:Vv 0.663351607068299 0.296031430794835 down 5972 M307T306 306.606401316716 306.600177872795 306.610390748472 305.749 302.783 320.249 14 14 4784 11770.3076470588 11647.9992857143 21681.7357894737 6657.18715789472 8776.40454545454 7359.36825000002 4300.79914285714 3325.88851492746 2297.57962500001 1342.83200000001 3837.4001 3976.97533333334 5114.46242857143 10576.9253125 2696.45496695382 4887.23852539062 1982.64877777777 4731.0918344351 4129.6801969088 5089.04332188198 4586.04309082031 2222.7757 1742.14498197115 2227.37169471154 2902.82173156738 3765.50723702567 [472][M+1]2+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M307T317 19.8238688905972 0.00314748919165081 0.00432900432900433 0.00811869908429982 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.37533971436923 Sc:Vv 0.48956857840179 2.90797338297142e-08 up 5980 M307T317 307.032984419009 307.026795076813 307.037320176939 317.004 304.537 325.452 23 21 4697 20389.347 7795.89600000001 18053.2013333333 12294.29025 9704.96250000002 14428.5270588235 15559.9746666667 16609.27 10896.78084 6930.62228571429 15033.2716598511 12873.36496 559.169999999997 8271.64749999998 8919.43199999999 6758.02406249999 8038.2062631579 23096.9315102317 15859.9964482759 14715.4801363636 18712.1172299592 9725.56260869565 4686.58223823879 12705.5126304348 2268.75428571428 8299.10622787476 [M+K]+ 268.073 25 2 978 TRUE TRUE 0 0 1 0 - - - - - - 3 isoformononetin;formononetin;8-hydroxy-7-methoxy-flavone CPD-3343;FORMONONETIN;CPD-15484 6 Formononetin;Dalbergin;Tectochrysin;Isoformononetin;1-[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-yl]ethanone;6-Hydroxy-2'-methoxyflavone C00858;C10414;C11621;C12125;C15110;C15203
M307T34 7.91888609611543 0.000393427756840039 0.00432900432900433 0.00162048076887449 0.00981981553079373 0.972222222222222 0.846527777777778 1 1.34838233681723 Sc:Vv 0.173333753030713 0.111260113222175 up 6010 M307T34 307.262469988369 307.261570725475 307.263698169005 34.3615 32.342 37.46 26 26 126554 14633.9596428571 83424.75496 12629.7705714286 29670.3494117647 23462.6477272727 41375.8346 57212.1166521739 37201.547 37304.9688333333 37369.7095833333 37274.9404444444 33079.2101666667 35971.7008695652 37836.2278181818 241972.26 79525.6966666667 80212.6 140535.292173913 146752.270333333 29345.94975 106454.041363636 297335.374 692561.1915 315744.054818182 480139.691428571 392332.766318182 [M+H]+ 306.249 34 10 378 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M307T343 26.3638418154948 5.64252059264493e-06 0.00216450216450216 8.66187327002469e-05 0.00565386624040257 1 1 1 1.68312586693675 Sc:Vv 0.155228807155802 0.140443271156493 up 5976 M307T343 306.937599484656 306.936336606993 306.938949838375 343.237 329.215 366.149 48 26 262796 26555.7564347826 14235.9103043478 17886.830826087 107497.0974 17983.1418947369 31572.8464999999 147973.9492 161831.635789474 204143.291333334 159332.144736842 186478.123333333 219458.883000001 165850.190388889 200261.668421053 4542.09600000001 8554.70000000001 14686.5108695652 8338.07333333334 6290.32176666667 6271.89588888888 1128552.99904762 2118597.66140909 507220.623789474 2194463.80194231 1088489.402 1374932.64 [474][M]+ [M+K]+ 267.975 4 5 221 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M307T374 11.1066554768345 8.43147254098661e-05 0.00216450216450216 0.000522555733602423 0.00565386624040257 1 1 1 1.44198261005399 Sc:Vv 0.0886557599829047 7.0742702168477e-09 up 5992 M307T374 307.101398240424 307.100997975811 307.102167086773 373.542 371.037 378.254 13 13 26314 7863.90051751388 6450.03269740513 7869.17045288086 5895.61834426153 4923.54807739258 4994.81857022372 75452.6569999999 60396.0279999998 58580.5101667132 57965.8224761905 56691.0584210528 56020.64 61898.99595 56406.3942857143 7616.5273770419 7143.280321757 9238.15179748535 5647.15216064453 5609.98766951128 7016.50047084263 69179.7817666666 34553.7139999999 95259.4866818184 165556.330322581 112945.046153846 114621.590291667 [M+H-2H2O]+ 342.116 3 15 19 TRUE FALSE 1 score{0.8732}adduct{(M+H-2H2O)+}name{D-Maltose}labid{S0143} 0 1 1 D-Maltose HMDB00163 Organooxygen compounds C00208 69-79-4 10991489 14 galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 36 Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336
M307T407 0.173313556878061 7.99117180922094e-05 0.00216450216450216 0.000501881447441296 0.00565386624040257 1 1 1 1.30260600963146 Sc:Vv 0.512747729477174 5.59332576513193e-09 down 5978 M307T407 306.996567896703 306.99544662812 306.997817021645 407.1925 396.245 408.937 26 26 117746 247534.72 356420.484444445 145311.7925 341936.371111112 456531.008571428 562636.89625 521755 442299.4603 297504.208473685 223811.766666666 185626.736842105 305781.017368421 303639.972500001 26578.5153846154 614447.177142856 425749.760000001 724038.362727272 444437.042700001 562110.697200001 422718.1728 80179.0415714286 42898.1925882353 59354.6819047618 45621.526652174 21790.3205238095 22909.9153846153 [475][M]+ 16 19 185 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M307T412_2 0.149671622910559 0.00922018798864595 0.0151515151515152 0.0194338024708696 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.3663109338989 Sc:Vv 1.61140246369227 1.13848819308431e-08 down 6000 M307T412_2 307.13499037429 307.123059758091 307.137217365877 411.7315 402.807 434.874 20 18 24498 6236.15999999996 78184.7463737937 11538.2863636364 34219.1852704216 44166.4203186035 33384.2746743595 10356.6331351351 9036.45575 5842.04807142857 5441.23857142858 6378.24000000002 9442.171875 8593.58823529412 87153.6942634583 16162.832125 29922.4235294117 5645.68615384616 2304.06280952381 16354.4333333333 55403.9369430542 36296.7069440569 3460.42363636365 4837.7911111111 3038.40923076923 34996.5721761068 3684.64653846154 [M+CH3COO+2H]+ 246.111 55 4 13 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M307T459 0.268285665569394 0.00124831689746173 0.00216450216450216 0.00393893230366548 0.00565386624040257 1 1 1 1.12584536068366 Sc:Vv 1.20711155980962 1.06513843815897e-08 down 6007 M307T459 307.222233683588 307.220968917188 307.223407372108 458.686 457.479 460.837 19 19 3759 11878.49376 6550 12060.181047619 8481.94895 10931.3399130435 7720.25047619047 4749.45561538461 4939.99837500001 4118.43846153845 2911.3553125 2918.00952380952 3294.59007692308 4149.94999999998 25648.6704315186 7150.1562 7276 6664.89142857142 5291.51120000001 3573.174375 15456.0390967742 11953.5127766927 6613.92003752056 6854.05687967936 5217.7247603567 10419.7400071886 7937.28009338379 80 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 2-Methoxy-5Z-hexadecenoic;2-Methoxy-6Z-hexadecenoic;12-(2,3-Dihydroxycyclopentyl)-2-dodecanone C13792;C13946;C14996
M307T464 0.139264444045207 9.38197857167913e-05 0.00216450216450216 0.000566241899729114 0.00565386624040257 1 1 1 1.34531990731798 Sc:Vv 0.312570156389236 2.22928134712124e-08 down 5999 M307T464 307.124315594997 307.123700744102 307.125056173545 464.475 454.476 471.643 17 16 14911 83658.7319999999 30899.529 38694.876923077 99694.2185306122 33094.0750000001 24205.6797142858 22410.7466666666 68947.2085714286 66328.6313170732 56846.016122449 54708.3532368421 48847.015625 44693.3268035715 75114.5111111113 13522.6958312988 11333.4737974225 23401.8641653061 16522.364958792 9120.17018508911 13356.28216 14814.202439933 10209.2809631348 8059.9663289388 4351.39772727273 10504.6804441255 11885.363576889 [M+K]+ 268.162 127 7 32 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M307T468 0.251727825540767 0.000970115067560191 0.00216450216450216 0.00323564336150501 0.00565386624040257 1 1 1 1.14062501364041 Sc:Vv 0.179975223957891 0.134609841809947 down 5991 M307T468 307.099430707135 307.09791752484 307.104017209333 467.682 458.237 470.177 21 21 7177 8199.07136363637 34761.8050344828 26531.5746111111 15590.7974 14110.7382500001 15059.8223333333 12479.04 14586.1791428571 13441.8668108108 8360.46305555554 9661.8 9831.25244444444 10301.7861052632 10505.212972973 9310.51428571429 7805.35538888888 10914.0673333333 11865.447 7488.02954545454 14257.372816606 9903.86992283871 7589.23645019531 5183.73641357422 4145.43078571427 7039.79590164988 7415.73055882352 37 12 31 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Coformycin;Isomethiozin C01677;C19107
M307T484 0.156183348193197 4.60629477159213e-05 0.00216450216450216 0.000346710676245894 0.00565386624040257 1 1 1 1.313664502244 Sc:Vv 0.141353222382856 0.117932118937281 down 5998 M307T484 307.12409312094 307.123105671938 307.125156151089 484.041 474.185 486.745 19 18 5560 51616.0217797852 54074.195 24089.8162666666 52456.8935018686 28883.9278888888 23734.6923846153 21644.2524242424 15756.4010009766 15060.9527752216 17682.0600034274 14414.6190476191 17085.2959500826 15611.69921875 13141.6262727273 32321.738028169 30360.5984375 68853.1940898876 24204.5493333334 10277.7847990813 42703.7837837838 8084.02999999997 7831.83271428571 5418.15999999999 9569.45886206899 6007.82769230769 6861.18077272726 [M+K]+ 268.162 [M+Na]+ 284.136 131 2 75 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Promazine;Promethazine C07379;C07404
M307T91 0.00649833678577293 8.79846098860724e-05 0.00216450216450216 0.000538304416324158 0.00565386624040257 1 1 1 2.70931611629824 Sc:Vv 1.12527435828037 9.79577712167039e-08 down 5973 M307T91 306.624355572726 306.621605233521 306.62589428721 91.2115 77.937 99.014 20 17 5005 57246.692 6443.654 8243.15663157895 13450.5655438596 10826.715 8163.65685714286 7315.0336 608.003333333334 1365.82007692308 2394.92769230769 1997.92885674371 1586.78588235294 7353.8784 16525.4694705882 17234.2463877551 2521.6574908841 1950.51244562322 2727.1998 2149.08361904762 8191.8 0 93.0500599787785 111.552399529351 126.821756090437 144.77974994366 61.1413277762277 [473][M+1]2+ 88 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M308T143 0.182775005224711 0.00192822505936551 0.00216450216450216 0.00553689889456574 0.00565386624040257 1 1 1 1.27932490660024 Sc:Vv 0.727681736477089 1.75857051749858e-07 down 6024 M308T143 308.073265678246 308.062638787691 308.073798445931 142.901 134.05 166.221 22 20 8202 99141.5393913043 26943.529047619 17401.23 25869.6084444444 110450.021292308 89145.4970588235 118874.32732 100739.197169811 37864.9677906977 21849.8664285714 20192.3042857143 61385.436 37072.6134545454 16677.9369140625 18653.6848367347 13442.80559375 15544.3256944444 49011.8611111111 13105.125 28271.5773333333 12148.9652631972 8235.73528488823 10198.6126974355 1408.45142857143 9370.79192073171 12855.1796155098 [476][M+1]+ 140 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 D-glycero-β-D-manno-heptose 1-phosphate D-BETA-D-HEPTOSE-1-P 10 Buchananine;Fenothiocarb;Sedoheptulose;Sedoheptulose;D-glycero-beta-D-manno-Heptose;D-glycero-beta-D-manno-Heptose;D-glycero-alpha-D-manno-Heptose;D-glycero-alpha-D-manno-Heptose;D-glycero-D-manno-Heptose;alpha-D-Sedoheptulopyranose C10134;C11085;C05382;C06222;C07836;C07838;C19878;C19880;C19882;C20956
M308T184 0.216930013751267 1.20702551838068e-05 0.00216450216450216 0.000140227263039542 0.00565386624040257 1 1 1 1.12512198782066 Sc:Vv 0.131800527642707 0.0288291433813673 down 6031 M308T184 308.133323820945 308.130040766831 308.134495748079 183.89 172.833 185.707 15 14 4834 29795.7945 20670.5014 30291.512 13204.9745454545 13141.7594375 23162.7933333333 10977.7676923077 9765.89347826088 8491.33020000001 11188.8678461538 9513.70604761905 7089.40078970102 9226.00611538462 9266.37831818182 3968.90281677246 2997.39787624193 1795.2515625 2503.07833735148 1842.86255391439 3479.72468983043 6439.74450448843 5448.45267232259 9654.92578613281 6790.73181152344 9391.58744878354 9551.8443410773 167 3 36 TRUE FALSE 0 0 1 0 - - - - - - 1 furaneol glucopyranoside CPD-10216 0 - -
M308T313 0.113334556737311 4.97680898773094e-05 0.00216450216450216 0.000365245588444149 0.00565386624040257 1 1 1 1.58469572880612 Sc:Vv 0.371724972898182 0.014327303154727 down 6023 M308T313 308.070091345811 308.061563872117 308.071161093945 312.8605 310.759 322.883 22 21 29604 108276.797777778 62845.8821538463 56070.3707777778 52490.3247647058 86803.4200000001 63082.7602666666 89483.6128333334 75208.7339999998 56792.5612105261 40938.4140000001 36232.5938 49158.8961333332 54891.4682105263 24915.0922164917 45616.2423636365 32976.817 43199.0932000001 35780.0821052632 110477.2682 67386.2433333334 7795.99031578947 12698.8864059448 11891.9128341675 4834.01923076922 10786.3349018097 14945.3333892822 36 4 293 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic;Fenothiocarb C15122;C11085
M308T337 0.303869338853964 0.00652865014036133 0.025974025974026 0.0146343831649625 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.001894103453 Sc:Vv 0.195621843023003 0.171753626883087 down 6017 M308T337 307.968390319206 307.965925260616 307.976440082107 337.354 331.523 347.023 19 18 1588 9447.658125 7367.15866666668 9991.41966666665 1661.77628571428 6452.30653846153 7451.68499999999 4525.42399999998 4518.10171428571 4701.77219238281 5453.95654296875 3396.84124999999 3755.58085714286 2817.06433333334 4147.83621826172 3069.64713513514 2289.19311164407 3160.53701961742 5915.86833333332 3640.89280952382 4120.68454545454 2394.06991068522 4262.49782714844 3570.16124420166 1410.75327272727 1967.784 1255.21818181818 [M+NH4]+ 289.937 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M308T343 31.2973342978108 8.44725253237097e-05 0.00216450216450216 0.000523257892640071 0.00565386624040257 1 1 1 1.89051545632029 Sc:Vv 0.162332457602389 0.0961426922604002 up 6016 M308T343 307.941152098071 307.933487625139 307.946996558733 343.4175 331.523 355.199 26 22 24264 514.237888888889 607.528928868911 1533.561375 9559.72333333333 1874.57941176471 2815.97749999999 12937.9179375 14901.14325 20125.2691111111 15378.5809444445 19057.8486875 17808.3027777778 17761.585 19379.8176470589 600.956444235409 1329.055 1202.02666666667 965.262824164496 879.018628288718 1218.26250000001 97143.4739999999 160536.0846 42821.5117894737 188206.787 88533.0615 114895.733333333 [474][M+1]+ 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M308T35 9.0508187553232 0.000843607249353913 0.00432900432900433 0.0029127725705821 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.47815406912042 Sc:Vv 0.171112909907985 0.0356899061545686 up 6035 M308T35 308.266057524756 308.255054174728 308.267282867122 34.926 32.254 44.7 28 26 30047 3280.81619047619 22965.228 1737.06830769231 9011.2575 5493.964 12119.804 14113.53895 10223.4008333333 7356.9178 9981.749 10496.7729473684 10871.9088 9719.7525 9032.1088 56525.51044 20992.24315 21853.8432 34211.6983333333 34907.301 9550.71386666667 25226.7952222222 69759.7356521739 161640.347142857 82394.7323809524 110734.716190476 93637.8121 [M+Na]+ 285.276 [M+H-2H2O]+ 343.281 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M308T406 0.18358028365563 0.00625844974608571 0.00432900432900433 0.0141310915430631 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.13974520945682 Sc:Vv 0.110502009255412 0.0165166572710497 down 6032 M308T406 308.168693891717 308.162236869346 308.170373114485 405.828 400.439 418.348 19 17 3475 36133.7929534884 6028.09434782607 41185.9199999999 23047 20038.8736842105 5195.47636363637 9910.62021052628 10229.3670967742 9543.17440000001 9674.73393939392 10332.7939134681 12260.346593221 11180.0783691406 8378.71334999999 7581.38399414062 12851.521025641 7201.51358823527 3203.33538461539 3349.10828571428 3278.10000000001 4407.64349365234 5621.35534232003 3735.42434692383 2678.43000000001 5244.82007344564 4985.17651101817 135 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M308T407 0.0859081760957017 1.71280503514761e-05 0.00216450216450216 0.000176026650334183 0.00565386624040257 1 1 1 1.61318854029899 Sc:Vv 0.441396485622024 3.7656431380836e-08 down 6018 M308T407 308.000018378503 307.997148265156 308.001263257755 407.224 396.245 408.937 23 22 13242 24485.12 38611.8964705883 14430.08 39312.281117647 50046.8042105263 60699.8842105263 53086.6900000001 43284.5767142858 31064.6054444444 28284.8049999999 20152.296 33514.8916666665 34830.4150588236 5736.74936990177 61400.2777272728 46499.8400000001 75972.4800000001 46476.6326315791 52797.6601000001 42788.0652631579 3718.40544444442 3407.27758789062 7949.16529411765 4849.77211111112 2003.62255096436 1346.91593551636 [475][M+1]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M309T165 4.12135318434022 0.00469730862957213 0.00216450216450216 0.0111952681041718 0.00565386624040257 1 1 1 1.13921246423808 Sc:Vv 0.163823828330052 1.36287836407264e-08 up 6053 M309T165 309.060470881844 309.051079810386 309.062524022493 165.4435 159.458 173.034 18 18 7177 3200.14093333334 7591.43274074073 1072.8604 2224.43999999999 8373.53891601562 9331.15362548828 18147.0468461538 14744.8884545455 13790.6209230769 19039.2185106383 20105.9501785714 19519.8256 17841.592 12713.0318823529 47073.335370745 27385.4595124618 12017.6261039402 30867.4692377551 8460.70616736779 46502.0084609985 26180.7116969697 26079.2282051282 10267.9813333333 21511.7479259259 29656.7319333333 23691.5771851852 27 5 145 TRUE TRUE 1 score{0.8226}adduct{(M+K)+}name{Tolbutamide}labid{n01194} 0 1 1 Tolbutamide HMDB15256 Benzenoids C07148 64-77-7 5505 0 - - 2 Nimustine;6-Hydroxyl-1,6-dihydropurine C11276;C04583
M309T277 0.0640075926612653 1.47032744797638e-08 0.00216450216450216 2.48377519051283e-06 0.00565386624040257 1 1 1 1.79326515839957 Sc:Vv 0.764771412731708 0.182777299952738 down 6049 M309T277 309.048572042241 309.037944276019 309.049617703505 277.001 261.805 291.105 26 22 16746 73508.7679130435 23082.3378 38964.0664999999 49092.267 55871.39375 56138.2226086956 74363.837904762 45401.6724347826 13254.2042857142 15627.984 7872.63999999997 21285.34605 26802.9342619243 17899.56 40622.1922173914 29130.6983546207 32712.2174 54122.9073478261 26355.6327692308 67912.5261818182 15575.86975 9531.54066666664 4921.22502263387 9443.2204615385 7291.02627272728 7399.13999999998 [482][M]+ 45 3 180 TRUE FALSE 1 score{0.9995}adduct{(M+H)+}name{Deoxyuridine monophosphate (dUMP)}labid{L0114} 0 1 1 Deoxyuridine monophosphate (dUMP) HMDB01409 Nucleosides, nucleotides, and analogues C00365 964-26-1 65063 2 dUMP;2'-deoxyuridine 3'-monophosphate DUMP;CPD-15393 8 dUMP;Aplysinal;5'-Phosphoribosylglycinamide;2-Methacryloyloxyethyl;Olprinone;Clitidine;Cadusafos;Brimonidine C00365;C17177;C03838;C15439;C13546;C19977;C18395;C07886
M309T34_1 4.18949702353841 0.00098497529614916 0.00216450216450216 0.00327313582725429 0.00565386624040257 1 1 1 1.16073216770567 Sc:Vv 0.321437269394243 0.120283158037618 up 6069 M309T34_1 309.22213277115 309.214933499847 309.22924298563 33.859 29.366 38.287 21 20 7353 4847.11678947369 8592.84048352923 3781.25447368421 1430.53727272727 4523.48942857143 2153.6 4480.8775 8856.716 8113.32363636363 10548.7160553932 6910.4399 9169.86377153899 8074.48664705882 3463.23 4977.84748837209 15159.1802358627 2699.56428571429 13281.1654597521 13329.4081249237 2321.260625 18999.5131578947 25691.05 25337.2995 12118.724 8229.48 16572.7653333333 [M+Na]+ 286.235 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N1,N12-Diacetylspermine C03413
M309T34_2 13.8881888310097 0.000279356366432363 0.00432900432900433 0.00124976894982697 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.56760026631692 Sc:Vv 0.306123909188296 1.86280227602318e-08 up 6071 M309T34_2 309.2784104674 309.277481195424 309.278967134352 33.929 32.254 36.71 26 26 811697 31604.67375 302714.547545455 27569.347 93699.3985106383 59876.4730434783 120023.785652174 222214.798181818 118362.076363636 114105.302347826 115485.372727273 110083.903043478 101376.278818182 104905.677409091 99871.0340952381 1030749.90272727 300637.872 303523.005217391 551490.631818182 625750.282 72861.3518181818 425003.739238095 1430031.0175 3773088.45828571 1553259.48628571 2568797.16761905 2027584.94857143 [485][M]+ [M+CH3COO+2H]+ 248.25 34 18 1237 TRUE FALSE 0 0 1 0 - - - - - - 1 1,18-octadecane-diol CPD-17643 2 Sclareol;Icosadienoic C09183;C16525
M309T343 23.674851042948 2.38584686961877e-06 0.00216450216450216 4.98230935099606e-05 0.00565386624040257 1 1 1 1.80284698973838 Sc:Vv 0.1467346789404 1.54961114498481e-08 up 6041 M309T343 308.935697124747 308.931896472924 308.936943022587 343.4175 340.322 356.646 28 22 63627 12147.7405555556 5294.7639882941 6793.83250935872 33893.5982608695 9844.83499999996 13885.5383333333 35607.1851111111 41052.3323684211 52011.9075555557 46401.9499999999 47818.2342105262 51023.2000000001 38065.3157894737 47446.0466666668 7188.07500000002 16994.904 12701.8097619048 5476.95127105713 2746.34450812089 8924.96879999997 249993.977142857 488338.166058823 111202.967368421 487769.309268293 258405.537 319408.053333333 [474][M+2]+ 4 2 176 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Disul C19071
M309T40_1 6.9520973639379 0.000240228385405096 0.00216450216450216 0.00112256165628288 0.00565386624040257 1 1 1 1.43512269952888 Sc:Vv 0.092029565298242 0.0131029904265575 up 6061 M309T40_1 309.11194714185 309.110539390962 309.113401644688 40.147 30.749 57.808 23 21 24157 5470.05142857143 3058.39028571429 11194.7130301339 1762.934 4862.39052631579 6738.55 22286.9607777778 24988.5980526316 27229.6270344828 25019.0356 25507.8707567568 26924.3241666667 27328.7912 28426.0017857143 10565.6319828033 9501.94040934245 38505.6315 7453.96179853167 6591.71862373352 3827.71888888889 62181.6544444444 68958.9363076923 50173.9852941176 44821.6571666667 41457.007 49340.1083333333 [M+K]+ 270.148 10 2 157 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M309T40_2 3.7002969595957 0.000843063423605407 0.00865800865800866 0.00291269370300581 0.0176845392272772 0.944444444444444 0.75 1 1.1114159648532 Sc:Vv 0.21521488731686 1.75382290111959e-08 up 6068 M309T40_2 309.167147403044 309.159847625623 309.168582313524 40.274 37.308 46.069 15 15 6521 2719.55444444444 3033.32470588235 3575.68965 3701.27882608696 2586.07492857143 10409.1367721558 8074.32573684211 7081.80889655172 9905.94515991211 9743.18484848485 8107.20144 5780.632 8381.1525 5208.90872727273 6285.31 3887.73 13643.9892288491 14518.6001959907 4677.09176470588 10147.4323849148 16202.4912456936 23464.9359022287 31943.6199726529 16654.7770422363 25516.5300714111 35708.1703033447 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 6 Fructoselysine;Glucoselysine;Inulicin;Cinnamodial;S-(2-Methylbutanoyl)-dihydrolipoamide;S-(3-Methylbutanoyl)-dihydrolipoamide C16488;C20978;C09483;C09638;C05118;C05119
M309T408 0.244438540481354 5.70952813308583e-05 0.00216450216450216 0.000399565013456489 0.00565386624040257 1 1 1 1.12758779096571 Sc:Vv 0.365925520216148 0.0233928658092204 down 6045 M309T408 309.001073828485 308.998400594205 309.002345499655 407.575 406.146 409.557 19 19 5173 11249.28 12336.5 5688.99199999998 10550.7388235294 10813.539 19416.6 16976.9052727273 15325.7924117647 10343.319 8354.71874999998 7035.63575000001 9514.14095238096 9702.86856521739 5186.70309448242 20457.3195 19318.4668636364 22178.8642105263 15009.1388888889 19371.5663809524 12219.295 4890.5182723999 3408.12624468122 2637.81297683716 5802.82096621865 4144.34129602769 2208.77977371216 [475][M+2]+ 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 UO2+ CPD0-1437 0 - -
M309T409 0.0825319222020726 0.00141161281463992 0.00216450216450216 0.00432872505522212 0.00565386624040257 1 1 1 1.58512108683109 Sc:Vv 0.137126684913203 0.116190319007469 down 6065 M309T409 309.128905437205 309.12736054216 309.134418147856 408.915 404.005 413.324 25 25 248753 515510.533571428 228620.354242424 200098.56 993183.814999999 1067498.57407407 469443.190263159 665666.875 462053.806210528 550673.199999999 450289.772631579 438331.010526316 466320.109473684 496032.687529411 468409.378999999 532547.462000001 833880.104999998 636431.283157895 575291.847705883 786349.384550001 533318.874 140484.696153846 174435.128 17083.5634392632 21972.89375 4961.34539999999 35080.1144 [484][M]+ [M+H]+ 308.121 16 18 755 TRUE FALSE 0 0 1 0 - - - - - - 1 S-8-methylthiooctylhydroximoyl-L-cysteine CPDQT-409 3 2,7-Anhydro-alpha-N-acetylneuraminic;2-Deoxy-2,3-dehydro-N-acetylneuraminic;Sarmentosin C04521;C04580;C08341
M309T434 0.151269248115565 0.0088709198485111 0.025974025974026 0.0188224877565322 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.18619952828749 Sc:Vv 0.278280723765405 0.27998199667546 down 6062 M309T434 309.128731327687 309.127798875001 309.129828990952 433.535 425.389 441.467 23 21 38098 220403.247065218 25475.4357500001 42466.1798697807 380372.0076 266696.277542917 176281.124727273 95115.5156249997 108375.35275 84309.1783928571 183492.930612245 114730.192454619 126106.371702128 88488.9428571427 120564.635085714 129341.08265625 136434.333903226 96461.3013478259 123016.440294054 232436.314 176106.807918367 80474.4529438019 75262.1942325583 10014.1036363637 24079.9666666667 10843.3905882353 29765.8002708333 [M+CH3CN+H]+ 267.091 148 9 634 TRUE TRUE 1 score{0.9999}adduct{(M+CH3CN+H)+}name{Adenosine}labid{L0016} 0 1 1 Adenosine HMDB00050 Nucleosides, nucleotides, and analogues C00212 58-61-7 60961 0 - - 0 - -
M309T501 0.0926822767149301 0.000841505255219529 0.00216450216450216 0.00290816498695356 0.00565386624040257 1 1 1 1.37046049125034 Sc:Vv 0.515302701896362 0.139848952852049 down 6063 M309T501 309.128793104331 309.127556715141 309.129280313182 500.757 491.329 505.591 17 17 8629 38918.0312475586 6754.40757894736 10674.2435555556 46971.459818182 40663.8795714286 43088.7054545454 46471.8679069768 46692.4030188679 20440.1393083845 20893.5334782609 18341.145 16856.2040296282 20116.8290243902 11587.1105263158 19026.9207 37595.0241999999 27209.0864705882 170894.535 44749.7372205011 23332.4232647059 7977.76702880859 3622.06944444444 3672.23308273842 3595.03908505647 2367.95238127532 3505.05294015067 [M+H]+ 308.12 58 14 755 TRUE TRUE 0 0 1 0 - - - - - - 1 S-8-methylthiooctylhydroximoyl-L-cysteine CPDQT-409 0 - -
M309T60 0.272532974153177 0.0179637843669356 0.00432900432900433 0.0339659396593859 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.05755514179061 Sc:Vv 0.879763080630391 3.89645401400061e-08 down 6046 M309T60 309.01039234597 309.00431711854 309.011286986362 60.138 55.872 70.458 16 16 1709 4422.03391304348 2778.75027881969 2057.79 3141.4195 3186.296625 1561.18857142857 480.460399999998 2672.89957209996 2231.15371894836 1943.50517241379 2345.18978571428 8401.10627027027 7609.60864864865 1219.86944444444 12066.2529302326 3960.96584574381 17984.7906818182 4018.66254545454 5252.46252631579 8495.33792 333.253576625477 111.139768403152 1983.66364161174 619.912933031718 471.988413946969 480.07658026559 [M+K]+ 270.038 48 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 UO2+ CPD0-1437 0 - -
M310T141 0.0254766570599687 8.92929422270614e-06 0.00216450216450216 0.000116751940512641 0.00565386624040257 1 1 1 2.04998840815054 Sc:Vv 0.875057273264173 0.224792438920294 down 6079 M310T141 310.044306642621 310.042593660217 310.045083231855 140.601 133.203 154.052 22 20 7975 67878.2847272727 52140.3428571429 13476.33 38174.88312 106025.58 85969.6096 60657.7482244898 45640.3126666666 11093.4291666667 6165.599 8538.2271 25127.453275 22339.4348571429 3761.71555555556 3697.85705882353 5170.62328947369 6996.02526315789 37260.8544 23304.6755 12277.2756129032 1982.77593358358 778.391812580388 1060.34123011998 2902.92586844308 377.168209678248 2045.20112733583 [M+Na]+ 287.062 140 6 201 TRUE FALSE 0 0 1 0 - - - - - - 1 N1-(5-phospho-β-D-ribosyl)glycinamide 5-PHOSPHO-RIBOSYL-GLYCINEAMIDE 0 - -
M310T210 4.57598787861725 0.00135426131320526 0.00216450216450216 0.00419774591599111 0.00565386624040257 1 1 1 1.16090087937291 Sc:Vv 0.189788296776995 0.0786063139333877 up 6094 M310T210 310.146693682785 310.144825291296 310.154771172669 209.855 194.41 219.649 23 23 5829 7843.4957142857 9838.79851851852 3719.58160869565 10261.655625 2617.26327272727 6527.16307692309 14390.6855319149 17161.0508235294 16455.5265 14090.244 20053.6632 14619.8019512195 12226.5432142857 20159.4174193548 4267.51487878788 21595.0562955416 12078.1473018868 4861.06121568627 8023.21810913086 3878.31822222222 58062.0326285714 51430.553030303 28301.8119827586 14522.0942899264 21388.0930769231 27979.511 152 8 31 TRUE FALSE 1 score{0.9953}adduct{(M+CH3COO+2H)+}name{Lys-Cys}labid{n01074} 0 1 1 Lys-Cys - Organic acids and derivatives - - - 1 5'-(aminoiminomethyl)amino-5'-deoxyadenosine CPD0-1401 1 SB C14316
M310T249 5.05668096569701 4.13864845446788e-05 0.00216450216450216 0.00032678367951094 0.00565386624040257 1 1 1 1.1355298177582 Sc:Vv 0.16490846477286 0.16539650020698 up 6092 M310T249 310.143747121247 310.139626571513 310.151518620222 248.6605 239.042 261.821 20 18 17429 10117.7235020229 5407.52961349487 7526.32793426514 6847.1595924779 3177.65 4293.20414285712 19514.0703157895 25868.5148965517 17254.3999 22000.3853684211 26957.2008163265 17979.6833333333 20680.7572631579 23205.3428571428 12669.0096371299 4437.73936 9280.98419867621 1680.03755555556 4043.87016697934 2056.704 67704.2368421054 56062.0661666665 18629.5083333333 31262.9343157895 41470.5568421053 41521.0125 94 2 87 TRUE FALSE 1 score{0.9953}adduct{(M+CH3COO+2H)+}name{Lys-Cys}labid{n01074} 0 1 1 Lys-Cys - Organic acids and derivatives - - - 4 4'-O, N-dimethylnorbelladine;galanthamine;(1E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione;4-[(4E,6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]cyclohexa-3,5-diene-1,2-dione CPD-19450;CPD-19430;CPD-12207;CPD-12204 8 SB;Etodolac;Ritodrine;Galanthamine;Mesembrenone;Dihydromorphine;Zephyramine;Coumatetralyl C14316;C06991;C07239;C08526;C09223;C11782;C12195;C16806
M310T306 6.91406600583165 0.00149881484193481 0.00216450216450216 0.00452996557753923 0.00565386624040257 1 1 1 1.36234198946064 Sc:Vv 0.0774103506206987 0.00704564650258229 up 6083 M310T306 310.0889575318 310.077796963093 310.090995635677 305.858 296.002 315.275 21 20 82399 38367.1290893555 11821.7430571429 13736.185969697 11047.4988 7229.38607999998 92521.3962330538 91531.6930000003 104428.156526316 108233.801894736 109673.267833334 101847.5595625 107964.248333333 107492.999352941 90003.179631579 16471.0480454389 3760.94815384615 20794.8591936897 20300.6030654907 12784.8599624634 5260.89575 329645.987999999 265714.550263157 229345.374 210573.587368421 260972.0575 244439.121999999 50 5 226 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Volkenin C08344
M310T314 0.0508119937635893 3.63787859421e-06 0.00216450216450216 6.59022166904884e-05 0.00565386624040257 1 1 1 1.69627951996048 Sc:Vv 0.402977625931407 0.146280861062832 down 6096 M310T314 310.160142363274 310.157600644522 310.165789166734 314.204 304.682 319.64 29 22 9569 31526.6428571429 76878.481 40197.6093226841 47835.4275 49219.3347368421 51984.8828333335 37698.6383333334 51060.4334545454 88064.9442115385 35090.8035 37520.731764706 79308.9522580645 81813.4916666667 41722.9774999999 59245.2867741935 59835.0133333334 144748.265 61219.0082758621 73016.1921739131 111416.761211538 9562.90058186849 6484.59807942708 5115.53657226563 3599.78739999999 3122.81599999999 2182.94645454546 [M+H]+ 309.151 36 5 118 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Butenachlor C19045
M310T315 0.0961836277126458 3.64503083667528e-05 0.00216450216450216 0.000297808391569084 0.00565386624040257 1 1 1 1.53915532522726 Sc:Vv 0.37635382108424 0.0695637963586556 down 6089 M310T315 310.127895862832 310.116131976905 310.129302755362 315.415 308.662 319.476 27 26 64610 143458.704827586 107378.884516129 224212.966071428 508266.495344827 212770.277535714 328703.357111112 82393.8450000001 97558.0049642857 178813.550793104 202739.830740741 207918.77478125 106539.369333333 93611.1741818182 147972.860689655 40286.903423077 49138.47 58353.6811764706 79534.89375 71082.163 130556.218862069 22443.51796 30528.3169714286 25058.8799999999 12340.912 22764.3859473684 20964.48 [488][M]+ [M+H-H20]+ 327.128 36 17 601 TRUE FALSE 1 score{0.886}adduct{(M+CH3CN+H)+}name{Phe-Cys}labid{n01180} 0 1 1 Phe-Cys - Organic acids and derivatives - - - 0 - - 2 Dihydromikanolide;Picrotoxinin C09397;C09529
M310T34_1 12.7506599045371 5.71933370525083e-07 0.00216450216450216 1.93781574560905e-05 0.00565386624040257 1 1 1 1.62368273588642 Sc:Vv 0.661453328782766 0.20796974529567 up 6100 M310T34_1 310.233763885745 310.228234727464 310.237797177287 34.296 31.034 42.338 14 13 3256 1665.5625 4043.6486 5251.30926176218 5263.02214402419 2709.485625 1974.34823529412 1525.293 1571.8435 5532.17396965027 6975.61788705679 6882.03834651067 4862.86704754829 1389.07816666667 1727.9592 6049.31771428571 6963.82184210526 4540.1475862069 4598.45855394999 6056.88854863093 1819.0125 8583.28979213421 12677.1002385066 13234.1030273438 8886.06577462416 4635.48428571429 11051.5641689301 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M310T34_2 14.039653891588 0.000241815463292802 0.00432900432900433 0.00112818428648154 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.58879003059549 Sc:Vv 0.234245727125881 0.0300671212570131 up 6102 M310T34_2 310.281509181787 310.278238061496 310.282193339296 33.699 31.999 37.46 26 26 191614 8576.232 74621.8717619048 7538.81267692308 22699.4059565217 13043.4641363636 29988.6436363636 50328.6038095238 34349.0780588235 28046.7052380952 27209.886 30053.0412272727 27859.2582 28202.7119047619 25474.5688888889 259525.817681818 74300.0974545455 74302.7345454545 130672.71 145892.037 18481.6963636364 97437.094 344024.148380952 870864.835285714 353021.386285714 579978.7 449252.60175 [485][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M310T343 31.8187432978291 2.40025981587411e-07 0.00216450216450216 1.10624777785649e-05 0.00565386624040257 1 1 1 1.85170724390849 Sc:Vv 0.306301653358839 2.81763700863476e-08 up 6073 M310T343 309.938553096492 309.934523549801 309.940295221157 343.145 332.076 347.715 21 21 7555 1356.25181481482 560.318873478816 2529.09000000001 2672.63744444445 1242.3589054988 978.27692307692 3786.6 3993.04288888889 5308.24525000001 4296.439 5308.06859999999 8355.72249056604 4094.9867142857 4458.8086666667 361.9525 550.619000000002 1939.79809523809 338.234436035156 625.428482055664 720.266666666664 23324.4555555556 45116.8864864865 12232.5349999999 42264.1578666666 21400.2521052632 27917.4207 [474][M+3]+ 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M310T40 4.39350724816413 0.000151455718926492 0.00216450216450216 0.000803549136921828 0.00565386624040257 1 1 1 1.23808073862769 Sc:Vv 0.200385339025256 0.199402897917582 up 6088 M310T40 310.117327267578 310.111603998625 310.119885441271 39.655 29.254 45.84 26 21 8544 6057.23406537374 4181.84803457821 3083.18823529412 1623.277 1915.50414285714 3572.00106666667 13146.97056 9030.5725 12466.8631304348 11268.1182608696 7896.87230769231 15210.5878787879 11556.1565217391 10712.835 6683.95926881873 5652.17439537048 10266.0042142857 5029.58071250916 2203.15182352941 4647.05555555555 22164.0481764706 31387.00684375 23259.213 16162.4675 12022.0773333333 19664.97625 [M+NH4]+ 292.089 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 EDTA C00284
M310T409 0.105808670431747 0.000123779159859412 0.00216450216450216 0.000691524948353985 0.00565386624040257 1 1 1 1.43188814756978 Sc:Vv 0.107087293696566 6.07093080329364e-09 down 6091 M310T409 310.131853186921 310.130018262474 310.133209523276 408.8785 404.839 411.728 22 22 32238 98350.6809166666 33443.4947368422 39164.9815789472 151730.902761905 147282.3197 68468.0643333333 90451.0811999999 68930.7462105266 67089.24 66431.7949999997 64164.5163157895 66613.8589473684 76571.336117647 68091.1873333332 74426.2890000001 122198.958 91862.8421052632 83982.6287428572 101841.914 79818.2659999999 17435.5688888889 21745.152 10994.7502225988 17356.653163365 8865.58853997125 11528.3914320204 [484][M+1]+ 16 10 474 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M311T263_1 0.0174517077867258 3.38005196890643e-07 0.00216450216450216 1.32024156140973e-05 0.00565386624040257 1 1 1 2.15048537116377 Sc:Vv 1.01719469572746 0.143082846425042 down 6106 M311T263_1 310.588910092242 310.588220170171 310.589449658032 263.182 261.572 263.906 14 14 39171 66115.4671450528 30018.083984375 12320.0221294056 40656.8333333334 108926.7024 104162.002909091 142049.967809524 86140.9899130437 18348.7906738281 10864.8081107762 7813.23259943182 52630.3285714285 52730.9707599999 2345.73271052043 72481.7292500001 43363.1460952381 34486.285 89700.2071428572 153315.129227273 22968.86544 8471.11923809526 1040.4428523137 1062.19142084536 767.716495860707 318.821030356667 434.4333984375 [490][M]2+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M311T279 0.0461195811103397 0.000314200754936402 0.00216450216450216 0.00136918394210055 0.00565386624040257 1 1 1 1.94312374493173 Sc:Vv 0.730247176504292 0.12658444241259 down 6105 M311T279 310.589068738313 310.587603445567 310.591147410262 279.336 277.316 280.702 21 21 45748 128031.503888889 87745.1687619048 108215.361428571 90522.8005909093 167685.36 121567.86 134610.770482759 89592.1186666666 32201.48796 35218.9133333333 29371.9799999999 44094.5384444444 48529.8324363015 10936.2983333334 96760.1856923076 64350.3124736841 76844.4950000001 113053.532869565 93959.1359999999 124246.645 14672.6857619048 2391.95666666666 1075.08251483624 3387.72192382812 0 2347.44924163818 [489][M]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M311T280 0.310185299947433 3.35639413509239e-06 0.00216450216450216 6.29364048585028e-05 0.00565386624040257 1 1 1 1.0015171653796 Sc:Vv 0.329165038558885 0.296859003251321 down 6121 M311T280 311.090330674196 311.088417278889 311.09695273799 279.6095 276.805 287.263 16 15 8544 36818.4991153846 23216.8971666667 27211.8248947369 26425.7429615384 45859.9624 32889.997 26122.0959999998 24339.3185971578 15325.5506835938 16816.7812093099 7638.45333333332 16813.6503410339 18114.932409091 12345.8223075867 27741.8077777778 22259.0669047619 20749.9066666667 30677.6595833334 29082.30775 35310.8778461539 13873.697148641 13313.3226670485 11254.7623182024 9442.98052106585 6952.13703748915 13191.4634915865 [489][M+1]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M311T35 19.8072685802946 0.0271350174331624 0.00432900432900433 0.0482058627926398 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.22204817640386 Sc:Vv 0.647196898186729 0.0861234440993139 up 6139 M311T35 311.25700316072 311.254196971499 311.259817502516 34.927 28.52 48.902 24 21 33453 3595.9473015873 3260.90953333333 3651.14390243903 4542.44869565217 5512.70296859741 1817.29714285714 1918.7475 7470.90819814931 6633.38338851929 1392.3 2540.1425 5886.32690472073 2369.52695652174 1912.74 6720.48 3387.18094736842 3330.774375 2173.144 3027.43 2579.43 2127.73714285715 4066.63623076923 133444.051351547 10422.1238333333 8126.656 5309.80506451613 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Methoprene C14308
M311T39_1 12.485545057902 0.000174767382203639 0.00216450216450216 0.000890268679622262 0.00565386624040257 1 1 1 1.53653852429461 Sc:Vv 0.163951478479219 0.0761915886384659 up 6128 M311T39_1 311.126954089886 311.124962662586 311.128941167822 39.004 23.627 48.901 36 23 30177 15443.3692932129 11089.017388916 7252.4745 2959.14666666666 1764.67272727273 7938.3 60745.8408444444 63692.5381914894 45076.662 41462.53125 45477.2368181818 41648.0752941176 44638.5194444444 42528.2 8112.80947368421 3135.712 47045.2884516129 4602.84125 6576.51951240091 18188.7772413793 95164.8875294118 95470.852 301526.790208333 72518.025625 50514.759 195690.789583333 8 9 182 TRUE TRUE 1 score{0.9999}adduct{M+}name{N2,N2-Dimethylguanosine}labid{L0213} 0 1 1 N2,N2-Dimethylguanosine HMDB04824 Nucleosides, nucleotides, and analogues - 2140-67-2 92919 0 - - 6 7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one;Porphyrin;Nemertelline;Karwinaphthol;SDS;Triadimefon C15051;C05113;C17016;C09942;C11166;C11156
M311T401 0.0962988633075717 0.000488633338225981 0.00216450216450216 0.00191240654611778 0.00565386624040257 1 1 1 1.41736268911947 Sc:Vv 0.441289123815924 3.49872620080006e-07 down 6117 M311T401 311.056983912363 311.053868444706 311.063439116088 401.0865 379.727 408.64 20 19 8135 19592.0173606873 9506.63247802734 7262.94 18415.2277490234 20889.1626790365 3940.79294117647 12376.3594461538 4283.56231578947 8389.92811764707 11053.224 4995.48954545454 3187.15833333335 11447.7580555556 11172.2268965517 11277.03625 28415.3012034098 5357.43999999998 5302.24875 19138.2256774902 23268.5645800781 9048.01615384613 15253.921875 12395.6162413793 12814.8568888888 9533.28514999998 12186.1307 [483][M+2]+ 98 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 6-Demethylsterigmatocystin C03683
M311T408 0.2352446410047 8.5258741967521e-05 0.00216450216450216 0.000526463775899236 0.00565386624040257 1 1 1 1.1431690817241 Sc:Vv 0.423214556177157 0.102808266507121 down 6112 M311T408 310.989369629188 310.988295365086 310.990913180294 407.575 404.816 408.937 19 19 4046 8387.0625 9510.08333333336 5206.28727272726 11675.328 14532.8756428572 15005.8349999999 13979.1364761905 12915.0452631579 8081.66333333337 6409.27076923074 3961.57124999999 8038.89222222224 8083.44533333329 4207.76147460938 20336.7244444444 11321.5173076923 21932.8000000001 12749.543 18246.4223684211 13535.3929411765 3674.47517089844 4115.96249624399 3805.23917933873 3725.38863288032 3768.90829086304 4394.7829284668 [475][M+3]+ 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 L-selenocystathionine CPD-13717 0 - -
M311T409 0.233297407507137 0.000868307371847985 0.00216450216450216 0.00297542692241818 0.00565386624040257 1 1 1 1.13233610716575 Sc:Vv 0.111690464871403 0.0944021658644777 down 6129 M311T409 311.133175444764 311.120172031214 311.134198896963 409.106 402.578 412.878 20 20 8135 28046.3347959184 10516.6808823529 10648.8632594517 36631.6835714286 34881.1518461538 17743.0789473685 17258.8766666667 16284.668 15411.72675 12960.6352941176 15675.6666666667 17431.04 19352.8286 15977.7315 16385.3407619048 27436.9447368421 21498.3204545455 14773.17072 23016.21 19992.3809615385 8803.69313557943 6016.598 6794.59838867188 10471.4920099432 5699.17196655273 8047.2034960295 [484][M+2]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M311T477 6.25583079538015 0.0017101934951836 0.00216450216450216 0.00502291904143731 0.00565386624040257 1 1 1 1.17045897126231 Sc:Vv 0.39715283316209 1.09540393326892e-08 up 6114 M311T477 311.016786595985 311.00874167872 311.017368945697 476.567 472.306 487.314 18 17 7695 2095.36 1501.78916015625 389.764124999999 2714.26286666666 4059.97989781698 6246.41737874349 29296.505875 30919.1455384615 37561.5313043478 35264.8752894737 24792.1142857143 32314.0989473683 55811.9578139534 10499.4924545454 3860.7967578125 2336.83179037912 1938.8795537534 3570.00759183444 1911.49658907377 2534.85999474159 39231.501047619 43290.9329999998 22856.8500909091 35636.588125 19008.3599999999 30368.56872 [492][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M311T513 0.0337761578245345 4.78327619343079e-08 0.00216450216450216 4.36197862230294e-06 0.00565386624040257 1 1 1 2.00550047859109 Sc:Vv 0.48512809178991 4.60951644899123e-08 down 6115 M311T513 311.042347730913 311.040237324798 311.04432440788 513.173 509.678 524.618 22 20 5810 42815.1375 19435.9355 16406.7444444445 35596.0420000001 41475.3777272729 62944.5483333333 40735.5939999998 17279.8578260869 20689.7049166667 20420.213027027 13394.26 21541.5225499999 30857.9959999999 5647.0335 19296.6249499999 23112.8044827586 37430.8055151514 21784.7407826086 17963.1405882352 20345.19375 2548.39914495295 1962.59814591841 2330.42397238991 1377.28937639509 2061.33943037553 1662.35424804688 [M+K]+ 272.079 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 1,2-Bis(4-nitrophenyl)ethane;(1R,10aS)-1,4,10,10a-Tetrahydrophenazine-1,6-dicarboxylate C14589;C21409
M312T101 11.9383768003927 4.8058264510977e-05 0.00216450216450216 0.000356930521702815 0.00565386624040257 1 1 1 1.60397207411727 Sc:Vv 0.731106767594287 6.04700378344079e-08 up 6168 M312T101 312.227212872927 312.222234179167 312.228384904476 101.0215 88.541 116.734 18 18 3928 1292.0214375 6589.87385 8491.10836 4417.92 2286.028 4787.7752 5589.70910526316 5907.60135 4359.52121212121 5488.19236363636 16365.0487632751 18032.7432165146 3390.2493 4525.74666666667 4586.61652173913 4031.8228 18976.3726817164 4785.64212 4417.00518518518 5586.33573913043 5621.28297537344 4776.30940070519 7256.61161779588 4185.14068603516 4313.10608695652 4570.56101285494 [M+Na]+ 289.239 88 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 17a-Aza-D-homoandrost-5-en-3beta-ol C14958
M312T276 0.184405258525368 0.00152116123429128 0.00216450216450216 0.00458219129683899 0.00565386624040257 1 1 1 1.35074099100258 Sc:Vv 0.415424396475717 0.210820180957697 down 6149 M312T276 312.065300583921 312.060187807686 312.070884170747 275.947 260.04 290.624 15 15 4784 11224.9583333334 8871.52344621931 11648.2658034105 10321.8427499999 7275.14116666662 18763.4122794015 7937.76840000002 9267.74899088542 5915.18497467041 5845.55911111112 5589.77305297852 5263.14946153847 3517.74666666668 12478.2298666666 12008.6329333334 11474.2129411765 9463.14111328125 8578.86994117649 4840.22509090909 5959.32385714288 8224.06849016462 2840.3166 1078.42364841037 5938.4764995575 1252.85772705078 2304.95777777778 [482][M+2]+ 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic;Pyrifenox C15089;C18804
M312T302 0.293827930418869 0.00166592159625463 0.00432900432900433 0.0049224026657868 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.06596128883314 Sc:Vv 0.593991160923094 0.0406086645549399 down 6163 M312T302 312.165749791809 312.164943265979 312.170225433053 302.337 300.174 313.272 20 20 10594 28212.2047272728 11833.0232941177 38103.5253333333 20342.0315454546 40557.190862069 32977.4361290323 719.202000000001 12270.0644081633 23898.1591578947 30019.5452631579 24734.9084999999 24652.5596842105 14539.6362051282 6911.38861083984 26258.1566341464 15845.4135 10254.8808 22755.1695000001 14663.6388888889 53683.7113684211 4679.65393066406 2547.48784615385 11460.9132858276 3192.09628601074 4931.04722222222 3222.57552664621 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M312T31 10.3656700626302 1.87688239375352e-05 0.00216450216450216 0.000187004290706442 0.00565386624040257 1 1 1 1.57650022310941 Sc:Vv 0.245647584155037 2.12790316478321e-08 up 6153 M312T31 312.098264559452 312.09574771444 312.108965143698 30.7625 29.254 50.347 20 18 6321 3697.79858525594 2194.8485673666 1395.6723255814 2225.1368637085 974.8928 3646.62404886881 3343.6935 4796.76883333334 4598.00710714286 3771.12888888889 4638.65882352941 6962.86666666667 4480.54833333333 3775.87 1266.04285714286 1754.82785542806 1532.86794026693 2315.44000053406 1588.04141176471 1320.10546684265 13116.5658947368 15186.9861 24275.8215 16581.99375 19024.0147058824 17656.9866666667 [M-2H+3K]+ 197.219 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M312T39_1 7.9459621414103 4.33224097236546e-06 0.00216450216450216 7.31812602185355e-05 0.00565386624040257 1 1 1 1.44155086172871 Sc:Vv 0.199240495189144 0.191696050614105 up 6156 M312T39_1 312.131295906946 312.12682049473 312.138251817994 38.775 28.674 71.274 36 23 8869 2247.98477419355 1989.60346153846 3447.83666666667 3740.72313181559 1208.3085 2055.3288 17259.6388095238 10818.2996470588 11630.511625 9394.21875 11688.4588235294 14675.3963636364 10801.8778947368 10604.9611111111 1676.5825 3022.64641666667 17802.2951315789 1498.9 3565.1661895752 5518.46842384338 22349.58 30703.5969545455 25100.8072727273 17196.602 29448.4215789474 19348.0597333333 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 Imazaquin;Imazethapyr;(2R,3R)-3-Methylglutamyl-5-semialdehyde-N6-lysine;Tuliposide;6-Tuliposide C05076;C18865;C20279;C08570;C21186
M312T69 0.067059438245632 2.6959761728e-08 0.00216450216450216 3.301728319126e-06 0.00565386624040257 1 1 1 1.75734003525305 Sc:Vv 0.280027604234782 0.281072956916523 down 6160 M312T69 312.16480893429 312.164026953731 312.165685195655 68.949 63.233 74.898 20 20 22129 155422.908465116 127555.578173913 176691.705614035 73066.6856 125945.6655 105723.44 68732.9701875 83273.65 42108.5214814815 65744.5568823529 65625.4005588235 40774.0492592592 91854.8571428571 51371.7564705882 19646.399 23358.0004210526 48810.4940425532 31344.6225 22565.5285227273 75810.4997555556 10404.8986283816 11079.4033541445 14553.4065795431 9212.60268036524 9231.58484957768 10963.8394290298 [M+NH4]+ 294.129 48 16 196 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M312T95 0.0410708928846387 1.52063816525376e-05 0.00216450216450216 0.000163419953463332 0.00565386624040257 1 1 1 1.85734448902184 Sc:Vv 0.17786500009278 0.147165246323794 down 6161 M312T95 312.164924145527 312.163948900913 312.165503791101 94.8165 89.806 103.986 20 18 18201 120024.689659575 94886.8360377358 142203.528928571 50932.2541538462 41188.4929411764 28505.6217142857 27984.3267647059 32638.7684893617 19612.2222222222 27660.99824 28569.798210689 32158.1614 26915.6540336609 36174.9875 13961.652173913 11779.8674552441 48801.9655636364 40976.603 6263.55983333333 31084.0629473685 6334.92424460018 5795.98181370326 7109.47003006935 950.569200000001 4656.46939425998 4993.60456702823 [M+NH4]+ 294.131 88 12 901 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M313T172 6.09660519645556 1.98518924946792e-05 0.00216450216450216 0.000193210844420483 0.00565386624040257 1 1 1 1.27008081676362 Sc:Vv 0.0520763034137856 0.0511299998413025 up 6198 M313T172 313.143024600158 313.142256566636 313.143624038299 171.646 170.285 174.662 13 13 22745 34097.372586158 10667.2730255127 16859.0932049751 10156.3354918381 11379.4200195312 23598.980255127 98291.272254902 81960.4119957818 88963.1865517241 88741.238862069 90594.0206896552 87507.279 83391.5038709678 86264.2363636364 20146.3635341099 11532.5303302002 34223.6655480957 11305.2757982526 6252.9534290455 17517.3560714722 109209.147047619 156707.631413793 190747.945714286 86114.1820952381 152665.783636364 124208.054 [M+H-H20]+ 330.149 9 12 502 TRUE FALSE 2 score{0.9618}adduct{(M+CH3COO+2H)+}name{Phe-Ser}labid{n01091};score{0.9147}adduct{(2M+Na)+}name{Isobutyrylglycine}labid{L0206} 0 1 2 Phe-Ser;Isobutyrylglycine -;HMDB00730 Organic acids and derivatives;Organic acids and derivatives C03068;- -;15926-18-8 -;10855600 4 (+)-5-deoxystrigol;gibberellin A51-catabolite;gibberellin A7;gibberellin A5 CPD-14652;CPD-498;CPD-6975;CPD-15217 5 Podolide;Gibberellin;Gibberellin;Gibberellin;5-Deoxystrigol C09173;C11854;C11867;C11871;C18037
M313T265 0.291571790231258 0.00132957915205288 0.00216450216450216 0.00414418401131646 0.00565386624040257 1 1 1 1.04565120569858 Sc:Vv 0.263643842076353 0.250419452329005 down 6206 M313T265 313.273030727288 313.270898304399 313.275137696377 264.651 251.521 273.027 27 24 8769 20019.4077272728 26184.1126896552 23595.614 41151.75084 46978.9662857142 15974.3926190476 18827.1252666666 20865.648 26027.7040816327 11390.561 20074.5969230769 11908.2732222223 19313.6019512195 16672.2208333334 15755.685534668 16219.2027272727 24588.412826087 25605.83390625 31976.6940000001 30826.0667462687 5592.75564705882 5570.59346666667 15272.941 15525.6775911771 6831.96053333332 15087.0813191489 19 16 414 TRUE TRUE 1 score{0.8107}adduct{(M+H-H2O)+}name{1-Hexadecanoyl-sn-glycerol}labid{n01542} 0 1 1 1-Hexadecanoyl-sn-glycerol HMDB31074 Lipids and lipid-like molecules - 542-44-9 14900 0 - - 0 - -
M313T302 0.177177424593127 0.000684393206251656 0.00216450216450216 0.00248269389876603 0.00565386624040257 1 1 1 1.34682651627451 Sc:Vv 0.178897567374544 0.147902231091758 down 6183 M313T302 313.055815980101 313.049517538612 313.059278515042 301.9745 298.941 319.481 28 26 50499 73069.8161052631 125650.042105263 89433.5961176468 169418.44431579 150975.038 190422.812882353 144396.611352941 113009.752777777 105976.665277778 109497.284421053 97378.5873499999 103263.501142857 73858.3299473684 123013.38 68992.6500000002 73388.7776000001 86740.0734117646 146177.727777778 94107.2124999999 61338.992 12093.1355833334 9799.5 25117.1844444444 46469.6979999999 57842.4132000001 28760.9764615386 [495][M]+ [M+K]+ 274.099 17 15 241 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Isoprothiolane;TEPP;S-(L-Histidin-5-yl)-L-cysteine C11111;C19017;C20993
M313T383 0.107426995228231 6.47027336953184e-06 0.00216450216450216 9.46156766238629e-05 0.00565386624040257 1 1 1 1.57672333892714 Sc:Vv 0.138083508689845 5.98130694835981e-09 down 6176 M313T383 312.97155705479 312.968917195383 312.973152027687 383.499 380.708 385.444 21 21 8544 49934.0576410256 58575.462 30617.1732142858 52170.6743888889 46410.7023809524 57968.8613513514 20854.0858695653 21815.9893913044 18996.366 17803.6099999999 21145.4560975609 25388.9803448276 16011.936 20092.4108 20442.5389473685 17325.2742 19909.7953030303 22149.48 23455.6122352941 14410.9965 5709.79495239258 1504.57554545455 3375.18779118856 4930.37075570913 4971.99317423503 5474.91685791016 [M+K]+ 274.008 160 19 111 TRUE TRUE 0 0 1 0 - - - - - - 3 α-D-glucuronate 1-phosphate;α-D-galacturonate 1-phosphate;2-dehydro-6-phospho-D-gluconate CPD-510;CPD-501;CPD-339 4 6-Phospho-2-dehydro-D-gluconate;1-Phospho-alpha-D-galacturonate;D-Glucuronate;3-Dehydro-L-gulonate C01218;C04037;C05385;C14899
M313T39_1 20.3513931388578 1.68635094124583e-08 0.00216450216450216 2.63834693387736e-06 0.00565386624040257 1 1 1 1.7337138070057 Sc:Vv 0.146474927346904 0.117992171668219 up 6195 M313T39_1 313.142757251152 313.140700989789 313.143867424449 39.45 31.036 43.209 27 24 61217 6970.908 9280.41428571429 7219.08475 6216.294 6038.52666666667 13540.9900769231 88810.499 123061.870894737 97172.1076842105 105582.466666667 120516.716018519 97832.8294918176 124993.24630303 127638.150835443 10555.0285714286 9941.31603649684 29960.3045909091 10247.1031578947 7150.31739130435 19835.0763157895 338011.469987952 348514.822658537 230379.637594595 191002.535166667 143648.356888889 284193.011298246 [496][M]+ 8 15 306 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 10 Montanin;4'-Prenyloxyresveratrol;Butylbenzyl;m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic;Laurenobiolide;Tulipinolide;epi-Tulipinolide;1-Dehydro-[6]-gingerdione;Phenbenzamine;Triadimenol C09136;C10283;C14211;C14935;C09492;C09564;C09566;C17746;C14410;C11127
M313T405 0.313010309977322 0.0094826230570456 0.00432900432900433 0.0199013208285764 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.00664210001154 Sc:Vv 0.59233907178497 0.0924941415515048 down 6180 M313T405 313.001475196829 312.99880132629 313.003022760072 405.27 395.655 410.414 23 23 3417 7501.88163103376 7425.96055555557 8307.20000000002 4366.15384615385 10859.9717843192 12405.5380952381 6348.00400000002 4707.50933333333 5063.96000000001 4297.83749999999 5224.78846153846 6128.37272727274 10266.8083333333 16547.0625 22507.68936 15896.691 16241.92 18301.9163636363 13817.2492 11317.812 1307.9 5888.65538461539 10449.5741176471 17639.5180909091 7605.91805882354 8531.20000000001 112 2 40 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M313T41 8.44437446514321 2.3153882999873e-05 0.00216450216450216 0.000213673628280617 0.00565386624040257 1 1 1 1.37470272332783 Sc:Vv 0.137259332743773 0.0760872213918367 up 6190 M313T41 313.106508209061 313.103617391622 313.10992993665 40.855 29.834 67.68 48 23 11625 3738.266 3334.65252941176 4388.07145454545 8466.28038461539 6049.52217142857 6221.37955555555 16716.8756875 15060.880125 14497.8731333333 18910.8705882353 16177.646625 20501.49 19781.75 18916.2075 10609.0849858334 2459.73724137931 28998.5103149414 1955.016 7672.61419987679 4669.48305 62048.9458333333 149457.987070707 41945.2045454545 30506.06125 55974.9475 47319.7667142857 [M+K]+ 274.144 10 3 199 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T117 0.197208544097628 4.68456613849907e-06 0.00216450216450216 7.74633531509614e-05 0.00565386624040257 1 1 1 1.28705513545642 Sc:Vv 0.667276848551105 0.27715253913229 down 6212 M314T117 313.966494224161 313.964527424087 313.968421209263 117.2685 101.909 129.184 18 15 683 4941.4376 1967.37668026195 2682.40225 1760.41542424242 2024.352 1791.77377713111 705.868923076924 1738.16327107747 1541.05987096716 1308.549 1012.095 2794.97245157176 3335.502 4852.69628571429 4229.48585714285 3311.28 1142.29355112712 1679.08594931326 3296.0145 2251.78161158706 1324.6531842206 965.759093602498 1362.176 1689.94421386719 2455.51763414634 1664.11605263158 [M+H]+ 312.965 71 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T302 0.117260824343767 0.00170425721000101 0.00216450216450216 0.00501239441665122 0.00565386624040257 1 1 1 1.3157406459058 Sc:Vv 0.196454905510078 0.198465802017178 down 6219 M314T302 314.057723108241 314.05238482367 314.06570558414 301.938 299.551 318.939 25 23 31047 18549.3452142857 22680.71125 197843.736223493 23468.65 31034.1538461538 40262.3644444445 27588.396 20426.5126666668 19284.2248 22683.4178947368 22843.944 25203.5610212766 13005.6252857143 22727.9577777778 13491.410625 17543.3847142856 42633.9441964286 31938.3951851851 40700.082416241 20842.8068064516 5210.91375 2167.46742857141 5667.04615384613 6698.90000000001 13553.7322105263 11202.7202083334 [495][M+1]+ 17 2 280 TRUE TRUE 1 score{0.9906}adduct{(M+H-H2O)+}name{2'-Deoxyadenosine 5'-monophosphate (dAMP)}labid{L0140} 1 score{0.8889}adduct{(M+H-H2O)+}name{2'-Deoxyadenosine 5'-monophosphate (dAMP)}labid{L0140} 1 1 2'-Deoxyadenosine 5'-monophosphate (dAMP) HMDB00905 Nucleosides, nucleotides, and analogues C00360 653-63-4 12599 0 - - 0 - -
M314T32_2 21.9846876388728 0.000103043382408547 0.00216450216450216 0.000602807833187089 0.00565386624040257 1 1 1 1.75792234437117 Sc:Vv 0.131361516589515 0.0431021602213718 up 6231 M314T32_2 314.114050626746 314.112642606213 314.124914846088 32.492 31.122 47.671 19 18 57915 1450.29545454545 3354.05726762251 1708.2 7515.18969559669 4895.70378859147 9782.1157766978 39029.09725 41830.8424 51009.946875 47299.1096153846 52812.139 50733.405483871 47752.1736666667 54865.7318636364 12092.7418836396 2417.98666666666 629.7808 9067.62349319458 6814.11524963379 6679.63093612671 125769.942222222 140124.695757576 119924.621818182 99840.6553888889 159307.573894737 146029.222275 [M+H]+ 313.107 2 2 241 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T325 14.8563187951796 0.000106836994872384 0.00216450216450216 0.000619981514666644 0.00565386624040257 1 1 1 1.44957519047166 Sc:Vv 0.109198334489818 0.0168042561755752 up 6215 M314T325 313.985110733249 313.984264636102 313.986085894048 324.7365 319.852 326.993 14 14 34863 3154.15478515625 2936.68609619141 4806.56284956499 2973.2432047526 3229.01877663352 4177.88862609863 25096.2 30266.5702222221 30428.4182 31945.2638999999 32517.3827500001 35695.1455714284 33317.9657142857 29680.3636363636 1612.43518066406 1592.41739908854 1857.91510009766 2990.27052815755 4122.3873240153 1762.57557678223 84737.0514285714 52003.6244999999 41170.2269999999 16845.16 91214.9828571429 93060.7285714283 [M+CH3CN+Na]+ 249.969 [M+CH3CN+H]+ 271.951 149 10 20 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T333 0.111276508964037 0.000198100573741415 0.00216450216450216 0.000972471167214121 0.00565386624040257 1 1 1 1.46320297975175 Sc:Vv 0.214460239337546 0.190152135017306 down 6211 M314T333 313.889281217704 313.887389415062 313.890365042265 332.948 330.224 334.398 13 13 2271 1187.84 7493.98 6118.30589999998 6767.52709090911 4689.51999999998 3818.3916 3083.2790625 2019.492 2534.19545454545 1972.5338 1656.08371428571 2166.62000000001 2341.41288888888 1530.45483398438 676.687784830729 607.049045138889 796.437927246094 302.675170898438 439.115559895833 1199.13545396593 660.834825303819 309.947021484375 1088.34873453776 502.17534383138 261.583044433594 1007.02869873047 [M+K]+ 274.928 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T365 0.0815720894662482 2.4745412042083e-05 0.00216450216450216 0.000223965981046012 0.00565386624040257 1 1 1 1.62548033914752 Sc:Vv 0.233854524113064 1.95391118532525e-08 down 6228 M314T365 314.107537770606 314.106908041073 314.10850582753 364.933 359.501 374.973 17 15 13924 108472.993875 57129.9462857144 29350.3782 143465.797433036 97122.1835 42089.9285 27218.2589999998 38530.404 37744.6635652174 40765.1179487179 34912.7279999999 37270.5123587216 45103.977 19020.6534000001 81219.6052653061 27973.3834285713 69276.2119315011 78623.506905692 23208.9504 65134.8611450195 9516.68876647949 8174.19692591617 10122.1253249224 3111.41493055556 11234.8072375129 9690.63397216797 [M+H]+ 313.104 3 11 93 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T368 0.0592620792239311 1.28617708618847e-05 0.00216450216450216 0.000146387747551301 0.00565386624040257 1 1 1 1.71899615638689 Sc:Vv 0.127437420990194 0.126371461947404 down 6222 M314T368 314.084200364753 314.082837830784 314.086135546137 367.739 364.576 378.646 24 21 18841 66722.3691521739 33567.93 41494.3269230769 121674.21552 127161.018333333 175504.07315 38340.6741666667 26907.5170454545 29902.6064117647 30486.0179166667 27358.2387878787 32907.7040000001 26822.796 33739.3865833334 36436.4137931034 43715.9522222222 47262.7134146341 72983.3903846154 59282.9150967741 31333.8435714286 9021.53471321895 7805.35415267944 4746.35000000003 2930.6499761766 12508.6563341864 7821.61801042228 3 6 50 TRUE FALSE 0 0 1 0 - - - - - - 3 disulfiram;phaselate;trans-coutarate DISULFIRAM;CPD-11724;CPD-16578 7 Hexaconazole;2,7-Anhydro-alpha-N-acetylneuraminic;2-Deoxy-2,3-dehydro-N-acetylneuraminic;Sarmentosin;Enilconazole;Disulfiram;Phaseolic C18466;C04521;C04580;C08341;C18739;C01692;C10483
M314T389 0.0780377909009303 1.12343337260896e-05 0.00216450216450216 0.000135053232737868 0.00565386624040257 1 1 1 1.69451151526714 Sc:Vv 0.222629938481473 4.44694632380115e-09 down 6227 M314T389 314.107517747505 314.106855845177 314.10856923519 388.9175 377.687 390.687 22 21 38077 132260.85 129859.152 121784.272363637 143328.042 132375.923636364 156651.090909091 116959.071857143 99777.9704166666 76903.8629999999 66423.0079999999 63086.3691428571 67445.4916666665 66601.0529999999 77565.1085416666 73949.2775769229 57053.1512727274 71469.905142857 162261.4132 84371.6917647058 126942.060487805 22648.7407724481 17517.4231887817 13825.8946990967 16983.0232703167 6111.90636363637 16579.9151175363 [M+NH4]+ 296.075 128 14 271 TRUE FALSE 0 0 1 0 - - - - - - 1 1-O-malyl-β-D-glucose CPD-15286 0 - -
M314T39 10.2538234086492 0.000139799678837643 0.00216450216450216 0.000758829558676901 0.00565386624040257 1 1 1 1.59008607162353 Sc:Vv 0.105287573899921 0.0858910142696861 up 6233 M314T39 314.145744837991 314.140336700441 314.147634765517 38.919 32.715 42.666 22 22 16418 5586.51194444445 5648.1599482623 4392.97904347826 8184.79618708293 1156.736 5371.022125 26642.7409714286 22357.0373 25390.9935 25701.5605 30186.7010454545 25224.6247 23364.7184210526 21934.4483333333 6203.956 3315 7064.24622727273 9135.57624985621 7543.33760261536 6615.42222222222 75870.6176774193 102887.945813333 52186.72085 54496.6286206897 46591.4877777778 43073.5491578947 [496][M+1]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Eseridine C09176
M314T509 5.90553626807574 3.16350940241554e-05 0.00216450216450216 0.000271214180705772 0.00565386624040257 1 1 1 1.23603788682963 Sc:Vv 0.312099853011725 0.273471548906562 up 6213 M314T509 313.976922991564 313.975350622525 313.981884253748 508.574 499.109 514.375 24 20 35967 14454.181882353 26305.7573714718 30654.6151794872 17142.8484705883 31069.0757164588 16730.8205555555 196569.652173914 157700.924 164869.602444444 130878.705158234 154597.946351852 157621.130134583 172182.498250001 39742.6178023727 43227.8795081829 24890.4562500001 33763.6908421053 19111.2629411766 17899.862 31991.2305555556 198647.154079999 174785.581862069 66188.8259999998 61573.4033333336 51822.3058536585 44233.1618181819 90 1 134 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M315T212 13.861106499261 3.13806493727892e-05 0.00216450216450216 0.000269891949287405 0.00565386624040257 1 1 1 1.64104860364309 Sc:Vv 0.123723236187392 0.0400374850152213 up 6273 M315T212 315.122088411473 315.120337497911 315.130903409448 212.279 197.745 230.023 17 16 9885 8374.3811118386 3153.18319266183 1218.6885 2222.00374145508 2138.52268259149 2292.32842105263 21167.5565217391 22939.116 28484.3916969697 26913.78375 27697.3 24119.949 21979.8936842106 26082.6945454546 3704.0492393857 2185.49206623278 2887.6908331977 2220.04021708171 1356.63709716797 4172.1387682463 60948.3466666666 55257.6131428571 24933.12 60432.9947826088 58907.1403793103 58591.8173076923 152 14 123 TRUE FALSE 1 score{0.9884}adduct{(M+CH3COO+2H)+}name{Dyphylline}labid{n01106} 0 1 1 Dyphylline HMDB14789 Alkaloids and derivatives C07819 479-18-5 3182 4 dihydroisopteroate;7,8-dihydropteroate;7,8-dihydropteroate;S-methyl-5'-thioadenosine CPD0-1253;7-8-DIHYDROPTEROATE;78-dihydropteroate;5-METHYLTHIOADENOSINE 4 Dihydropteroate;SB;p-Coumaroylagmatine;5'-Methylthioadenosine C00921;C11740;C04498;C00170
M315T305 0.147280764033449 0.00116767786756018 0.00432900432900433 0.00373663274058385 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.28713301005169 Sc:Vv 0.272908646744282 0.19618844523127 down 6246 M315T305 314.595369503722 314.585159474624 314.595927979932 305.187 297.383 311.275 15 14 16062 63953.1404129831 34567.8073684211 58478.4180967743 8001.23200000003 28309.9363529412 15525.254888889 18346.9193333333 15264.0572857143 12138.4286666667 17752.5650714286 10944.0324324324 8804.00069230767 12357.072 8617.4946085612 16355.2361382378 28317.9443054199 17682.4415026213 4125.80925000001 21190.6585693359 12733.2 10725.3639645047 2148.89183672737 2721.71910903033 4512.22551233628 4069.93688964844 6394.51500822368 [498][M+1]2+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M315T345 8.06977720178684 8.95312056748422e-06 0.00216450216450216 0.000116827789691356 0.00565386624040257 1 1 1 1.31677706377315 Sc:Vv 0.170005747581945 0.170449042950016 up 6250 M315T345 314.929197748782 314.922900395426 314.931364763401 345.1635 331.782 362.686 22 19 3759 931.916999999995 872.30280456543 1883.66733333333 2148.70941176471 1307.63076923077 621.614151804071 9386.05634782608 9824.10199999999 8278.14652631582 5070.98 7943.76000000001 9215.99529999999 8899.62691666667 8562.08000000002 622.494995117188 3049.91500000001 1217.52583007812 1106.35333650009 670.96025390625 346.827430725098 16256.1227272727 17380.9125 6985.91199999999 21034.2220000001 14445.2174347826 12526.8389473684 [M+3Na-2H]+ 247.967 4 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 4-bromoisophthalate CPD0-1269 0 - -
M315T382 0.102737129749383 0.000163606268513666 0.00216450216450216 0.000846246765910768 0.00565386624040257 1 1 1 1.47316815670318 Sc:Vv 0.374425845627088 1.89564643550548e-08 down 6270 M315T382 315.114221574392 315.111158473145 315.115155669276 381.591 366.617 390.887 25 22 21188 63477.4628999998 24076.001625 18847.9182 94467.3897142859 80856.7623809524 87107.4065 49642.2392894737 29190.1140624999 25177.6152352941 37752.4094117648 36217.7566666667 42579.6263157895 75625.0210952381 56128.3264705883 97568.7600000002 59066.133157895 50780.463 81902.4028571429 153488.058333333 45672.3866666667 20996.0600585938 20491.92 18718.2493625217 12794.0987141927 23141.2800341154 9248.13426086955 [M+Na]+ 292.132 23 8 246 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 SB C11740
M315T39_1 4.10571355393891 0.00130727711930836 0.00216450216450216 0.00408767475843309 0.00565386624040257 1 1 1 1.22670241708826 Sc:Vv 0.133652051616413 0.131095806671822 up 6264 M315T39_1 315.08534840466 315.077032187919 315.08675295516 39.408 29.834 44.106 26 19 5918 4655.1415625 7811.41087135902 1448.85 6005.96753965105 2921.08 2523.43703703704 5793.36625 6800.21852631579 6173.50842105263 8283.819375 6134.96470588235 5593.27193333334 6543.1375 5908.5 5543.32816180061 4581.81294708252 12626.4937825521 6221.26236779349 4046.21089390346 3160.38260869565 16722.9492631579 28062.7005 25844.6538 27245.2958064516 17614.3546666667 19657.1155 [M+Na]+ 292.089 8 6 23 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 EDTA C00284
M315T39_2 43.7949984026976 5.17756213517713e-06 0.00216450216450216 8.22602675990237e-05 0.00565386624040257 1 1 1 2.08294099403018 Sc:Vv 0.484124050814271 0.21122998211093 up 6271 M315T39_2 315.121314378237 315.112908179825 315.123696683961 39.182 31.292 44.66 27 23 21995 7103.45263157895 6794.88 4362.45333333333 1382.7855 7596.55692243576 8251.01670967742 24783.9546521739 47425.3963194444 28640.598 75740.04558 74620.9224264706 58453.2322622951 27963.061875 25738.924 6434.67045454545 6587.3972752889 14497.9043461538 4897.12263157895 5693.20042739868 8788.2734375 149570.443448276 53273.8732 113891.359135135 117784.343918919 119373.0705 120091.96972973 [M+H]+ 314.115 8 3 30 TRUE TRUE 0 0 1 0 - - - - - - 3 dihydroisopteroate;7,8-dihydropteroate;7,8-dihydropteroate CPD0-1253;7-8-DIHYDROPTEROATE;78-dihydropteroate 1 Dihydropteroate C00921
M315T39_4 3.36476490966896 9.8134719331631e-05 0.00216450216450216 0.00058271206827373 0.00565386624040257 1 1 1 1.01410994346632 Sc:Vv 0.524274559798895 0.251271451284483 up 6282 M315T39_4 315.230096699673 315.223493019632 315.232757958722 38.963 28.726 43.356 25 25 3715 4870.70532467532 5520.85325 3116.656 3717.05470588235 5134.71358333333 2911.320125 3572.34432352941 2520.41476923077 5619.05333333334 3177.5625 4961.41333333333 10592.0809716445 5344.53379310345 3436.61538461538 2674.247625 3383.765 2536.71590909091 2451.83888888889 5711.52 3654.84375 10765.9078947368 12477.215673913 18957.6866 12285.4821428571 10437.1657142857 12596.9318333333 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 9 3-[(8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl] )catechol;cannabichromene;5-pentadecatrienyl resorcinol;Δ9tetrahydrocannabinol;oligomeric urushiol;progesterone;pregn-5-ene-3,20-dione;cannabidiol;5-α-androstan-3β,17β-diol CPD-12620;CPD-7174;CPD-10256;CPD-7172;CPD-9597;PROGESTERONE;CPD66-28;CPD-7173;ALPHA-ANDROSTAN-3BETA17BETA-DIOL 24 Progesterone;16,17-Didehydropregnenolone;Dronabinol;Cannabidiol;Cannabichromene;3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-17beta-ol;3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one;5beta-Pregn-11-ene-3,20-dione;17beta-Hydroxy-2alpha,17-dimethyl-4,9(11)-androstadien-3-one;17beta-Hydroxy-7alpha,17-dimethylandrosta-1,4-dien-3-one;3,5-Cyclo-5alpha,17alpha-pregn-20-yne-6beta,17-diol;16alpha-Hydroxysteroid;Hydroxysteroid;16beta-Hydroxysteroid;17beta-Hydroxysteroid;Steroid;Androstan-3alpha,17beta-diol;Androstanediol;Grevillol;5alpha-Androstan-3beta,17beta-diol;D-Homo-17a-oxa-5alpha-androstan-3beta-ol;5alpha-Androstane-11beta,17beta-diol;N-(3-Oxododecanoyl)homoserine;N-3-Oxo-dodecanoyl-L-homoserine C00410;C06392;C06972;C07578;C08998;C14661;C15158;C15260;C15342;C15402;C15468;C01090;C02159;C03050;C03051;C03176;C03852;C07632;C10800;C12525;C14975;C15288;C11840;C21201
M315T480_2 5.60346417884536 0.00302518363828109 0.00216450216450216 0.0078757936304851 0.00565386624040257 1 1 1 1.09791625064437 Sc:Vv 0.60204434219369 1.86833466279948e-08 up 6255 M315T480_2 315.003946360641 315.002603882406 315.006574638146 480.3155 476.572 493.299 24 23 7285 8985.89119148936 2388.68576470588 841.959999999999 5612.25293333332 5047.54177777776 12465.2771428572 29140.4229069767 30453.0013333334 31681.1697142858 48467.5454054054 48596.97544 53805.3352413792 106617.655185714 17726.8465454545 7299.46266666664 1959.76 32010.4472538117 3443.7 40196.364885218 52072.2986101423 70077.33 75274.4593939394 39745.13275 26023.509952381 23096.855 62009.4963 [M+H]+ 313.994 120 8 320 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M315T90 0.00194814261583518 2.21992126988028e-08 0.00216450216450216 2.96586526931618e-06 0.00565386624040257 1 1 1 2.65630703269896 Sc:Vv 1.32671893515709 0.176454290984053 down 6247 M315T90 314.613825484441 314.612646617887 314.614483500647 90.34 69.934 103.711 26 19 7043 114296.230883333 22767.7374074074 57114.9653924051 9709.36288235295 31657.7568387097 27133.7523076923 95333.9696666667 17748.5440952381 10386.3765625 12165.1215555556 6170.6205 15981.8810877193 16993.1075471698 2744.72780106707 37139.96 10304.0134444444 7769.86942857143 13974.2751698113 11874.736125 26988.5238636364 276.815784999302 277.328132806822 108.842373984201 44.507063888922 43.2039698646182 30.6338445490057 [499][M+1]2+ 88 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M316T147 0.0856398868881194 0.000439639918114535 0.00216450216450216 0.00175968654378672 0.00565386624040257 1 1 1 1.28053141420682 Sc:Vv 0.417327686712049 5.68544012932258e-07 down 6321 M316T147 316.284338892017 316.283719527559 316.285526104369 147.033 133.66 151.792 25 20 14707 78064.2683636364 54431.8468221029 22251.4193260886 59326.8115909091 42667.781 37118.1577142857 70528.4603333334 77178.9360833333 36701.4977777778 56383.41095 60038.9118125222 9002.49999999992 42923.180117647 66320.9403157894 91041.734 83502.65 121629.268285714 136210.803695652 98912.3481923076 79296.8244444443 20675.0393043478 15956.5953369141 25354.4866666666 26137.0077133179 20901.24 8429.98689651489 21 14 596 TRUE TRUE 0 0 1 0 - - - - - - 3 18-hydroxyoleate;ricinoleate;9,10-epoxystearate 18-HYDROXYOLEATE;CPD-12193;CPD-10514 5 2-Oxooctadecanoic;Ricinoleic;(6R,7S)-6,7-Epoxyoctadecanoic;cis-9,10-Epoxystearic;18-Hydroxyoleate C00869;C08365;C13791;C19418;C19616
M316T213 3.79704533169564 2.66329397687043e-05 0.00216450216450216 0.000236855879622282 0.00565386624040257 1 1 1 1.16458974041666 Sc:Vv 0.224464565655642 0.135529532908207 up 6315 M316T213 316.222575435794 316.220148337499 316.224351895215 213.241 204.194 222.85 19 19 2050 1348.00636715359 1402.50928243001 2406.74739130435 1911.0525 872.331024169922 929.336535644531 3537.7615 3479.581875 3047.18680000001 5223.33599999999 4474.12210526316 2829.57 3303.4425982307 4336.19666666667 4291.45686486487 4005.57604761905 5768.4305 1382.74235294118 1310.14845848083 2745.43211095473 7831.33058823528 5171.30706666667 6639.59895 5425.76937500001 8130.94117647059 11221.1132558139 69 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M316T32 25.0880210104808 2.73670107185304e-06 0.00216450216450216 5.472005867649e-05 0.00565386624040257 1 1 1 1.82738036127712 Sc:Vv 0.117007651308057 0.0646886043919099 up 6300 M316T32 316.093319248105 316.091258885578 316.098881440859 31.5325 29.834 60.931 22 16 26220 6423.97605371475 935.340621948242 1083.03163878123 1397.59075140953 1598.0280915669 2167.43067741394 17508.7771764706 19518.7503157895 20155.652 19106.1111111111 20071.5862941177 18314.4666666667 21915.474 23741.6747368421 5883.79268285963 4938.61410477582 1220.67833333333 3611.07273741329 3100.42655146122 715.197368421053 51285 46262.52 120858.11955 90791.4787647059 88558.5031578947 90965.4027777778 [M+Na]+ 293.109 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Acetylmuramate C02713
M316T322 5.76677934645901 0.00183497168418933 0.00216450216450216 0.00531373450517585 0.00565386624040257 1 1 1 1.11910150866384 Sc:Vv 0.0739830530498099 0.0113069212551218 up 6296 M316T322 316.078542483825 316.069918080129 316.079898760665 322.075 315.955 325.175 22 22 67462 10268.780375 10480.7113734654 6582.51857142856 4839.92941666665 10039.9214285714 5311.69909090911 41191.70625 40367.8519999999 39161.867090909 45800.7663529411 43943.6158333333 43104.4727499999 47230.261 43971.8864000001 6768.53333333333 12394.167175293 10780.4947640555 4453.81200000001 10957.480867826 9280.568 180831.588636364 70433.2933333334 21072.7794210526 24973.6055272727 61895.43 52496.5000000001 [M+K]+ 277.117 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 S-(2-Methylpropanoyl)-dihydrolipoamide;Queuine C04424;C01449
M316T382 0.127521027505069 0.000239827382687015 0.00216450216450216 0.00112113341481162 0.00565386624040257 1 1 1 1.39265168544819 Sc:Vv 0.57475572338435 0.155773314336585 down 6303 M316T382 316.11572131348 316.108227965705 316.117610962025 381.591 363.144 391.527 23 22 7518 17148.9194444444 12038.7584166667 4173.74999999999 28509.6999130435 23344.0575 25378.7005882353 8467.36941176474 4830.60623076922 6434.20289473684 6426.04857142859 8205.26249999999 14531.2745555556 21584.7302352941 18600.395 24616.1114285715 18024.3215789474 16642.0063157894 20841.8156249999 40500.798 20319.3913043478 7880.34316825867 7082.91458823532 6114.79838562012 3290.20883981805 8013.70643166935 4137.3983888889 23 3 59 TRUE TRUE 0 0 1 0 - - - - - - 3 7-hydroxy-4'5'-dimethoxyisoflavone;apigenin-7,4'-dimethyl ether;afrormosin CPD-9530;CPD-15631;CPD-7026 6 Hippeastrine;Apigenin;Afrormosin;Sayanedine;Coumafuryl;R1128A C08528;C10019;C10199;C10527;C18599;C18840
M317T142 2.78311490218115 0.0145954281903605 0.0649350649350649 0.0284810704122936 0.0986486055616434 0.833333333333333 0.5 1 1.19776097541502 Sc:Vv 0.225640499752455 0.202944106109618 up 6349 M317T142 317.100960390795 317.095085742765 317.102420248945 142.4275 111.225 155.412 28 21 19986 201020.527115281 2983.44899999999 4839.07839999999 3977.20849999999 8855.10786666666 14161.315 53747.2762702703 69038.1307857143 59415.9019354838 83379.942 64695.515625 87893.3938793103 51567.4577777777 87497.6392156863 4018.9512 33579.5849138532 76395.5709446498 76352.2288818359 1289.4623076923 246598.758341609 180561.672603774 207318.3 166513.712432433 44758.57408 144122.66972973 157362.443142857 [M+2K-H]+ 240.184 [M+K]+ 278.135 140 3 297 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M317T160_1 4.38404897254113 0.00565354801052225 0.025974025974026 0.0129906385892799 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.00361939233942 Sc:Vv 0.46067604271622 3.81830334416402e-08 up 6359 M317T160_1 317.156496051185 317.150074196843 317.158065522574 159.588 151.916 165.567 17 17 5189 9836.3925 3112.837 7342.31437499999 7580.80289473683 9775.71943584241 11529.6405688199 19133.1025423729 19950.8510742188 20284.0909682765 15853.8854782609 22853.9136 14613.3214285714 7900.129125 38341.9329090909 21541.765875 2756.908 17761.3437272727 16051.8551186441 2267.5493076923 11420.266962963 26543.3870029449 29217.8888426085 6838.21142857143 39652.0883748908 21483.0292948405 16632.2158253988 [M+K]+ 278.192 33 1 27 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M317T244 14.0759054690381 9.38742046014909e-06 0.00216450216450216 0.000119837488841862 0.00565386624040257 1 1 1 1.47458350779671 Sc:Vv 0.197415613697083 2.32146380994204e-08 up 6344 M317T244 317.064948534281 317.064143573108 317.067749185805 243.899 229.149 261.631 32 21 143775 35186.7365714286 14899.1575909091 63976.1947142857 18616.3834675114 20098.0655076769 37549.08678 319397.199999999 330387.252 333252.517130435 468434.881796297 465897.591193548 312276.306086957 449032.340508197 448909.287391304 44374.2841538461 18819.1568529412 24252.162583295 17135.1572100321 7913.71597459581 86078.4595 1132400.26125 1421749.42847458 428816.097794118 967165.4391 303281.271507042 500680.629090909 [511][M]+ 62 12 546 TRUE FALSE 1 score{0.9936}adduct{(M+H)+}name{Quercetin 3'-methyl ether}labid{n01466} 1 score{0.9936}adduct{(M+H)+}name{Quercetin 3'-methyl ether}labid{n01466} 1 1 Quercetin 3'-methyl ether HMDB02655 Phenylpropanoids and polyketides C10084 480-19-3 5281654 8 isorhamnetin;8-methoxykaempferol;3-O-methylquercetin;1,5,7-trihydroxy-6,8-dimethoxyanthraquinone;robustaquinone E;3'-O-methyltricetin;rhamnetin;6-tuliposide A CPD-8004;CPD-16764;3457-TETRAHYDROXY-3-METHOXYFLAVONE;CPD-9630;CPD-9619;CPD-12571;CPD-13511;CPD-15227 13 3-O-Methylquercetin;Capillarisin;Azaleatin;Isorhamnetin;Pedalitin;Pinoquercetin;Rhamnetin;Sexangularetin;Tamarixetin;3'-O-Methyltricetin;Cyclic;Tuliposide;6-Tuliposide C04443;C08999;C10022;C10084;C10119;C10120;C10176;C10185;C10188;C19739;C17017;C08561;C20577
M317T26 0.149054101333252 0.00913868284718134 0.00865800865800866 0.019282752016208 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.47168764192196 Sc:Vv 0.152142426818724 0.152715850444351 down 6330 M317T26 316.939139060855 316.932314995433 316.940735738228 26.073 25.044 27.829 14 14 627 509.833209037781 801.4335 1698.37571428572 945.088888888889 1548.08222222222 181.663098653158 876.646333333333 636.655454545455 676.647 615.714 904.525714285715 651.117272727273 681.5224 763.448888888889 462.546027047293 382.2366 87.3036851882935 157.879534040179 1787.786 170.146331787109 0 34.6083581107003 0 77.3883666992188 11.1815388997396 13.1166973114014 110 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pyrithione C13427
M317T280 0.0662109109015421 0.000364935829010219 0.00216450216450216 0.00153563011512997 0.00565386624040257 1 1 1 1.79785218355223 Sc:Vv 0.454427770496216 0.045098516746625 down 6338 M317T280 317.035212136644 317.031657186056 317.042126169842 279.965 277.737 290.797 21 19 6151 26178.5382352941 12692.6018181818 17424.9656 20314.27965 15511.8502352941 17471.875 15589.893952381 11961.1973809523 6679.50337209303 6812.05564285718 5191.01 6773.29400000001 10084.0475769043 3504.95444444443 15479.682 8954.50846153844 14347.9051578947 14354.2944 7671.78540000003 30436.5804166666 5848.57650902158 2418.14360245414 353.59923828125 2090.45871826172 0 755.821161684783 [M+CH3CN+Na]+ 253.014 45 1 328 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide C19273
M317T311 0.290976910701087 0.00461562497195666 0.00865800865800866 0.0110363845424638 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.03769480534244 Sc:Vv 0.32346922730349 0.237459742459067 down 6339 M317T311 317.039363562483 317.031258868993 317.044591110014 311.4615 296.073 320.236 28 22 4101 4631.25 8709.67999999997 15652.3560901989 13709.6552 8422.64500000001 8031.90080000002 10479.3008 13276.6452 7659.47746666668 7200.97684210525 5971.94562857143 4924.66212500001 11271.8294 11185.5116 9751.72619512196 18281.7875 8851.96714285715 9292.85071428573 10072.32 19034.6367085775 1936.416 5177.78555555556 1673.22 10859.6324782599 9311.72267278036 5538.52209302326 [M+K]+ 278.071 [M+Na]+ 294.052 38 1 328 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M317T357 0.0970235527305743 0.000890423479301219 0.00216450216450216 0.00303001703216915 0.00565386624040257 1 1 1 1.30477731627718 Sc:Vv 0.248718062209921 1.64967835003821e-08 down 6355 M317T357 317.119564847674 317.115341944102 317.120932377306 357.164 353.512 360.687 15 15 20505 21693.1433333334 26938.75 109785.8475 10628.7 14136.1938461538 11709.3415384615 11753.5346086956 8034.10949999998 8817.15129686439 10885.5849489958 8271.21112060547 4879.66266666668 8601.55282758621 6450.34097290039 25768.5845 10868.7507019043 3671.54666666666 83714.8486400001 5452.42800000001 31035.1642222222 5585.14529696378 4830.12341552734 8343.40066661005 6431.68903859456 6801.85048883611 7281.70410294966 134 4 51 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Etacelasil C19131
M317T38 13.8359168085808 5.91212631367399e-05 0.00216450216450216 0.000408875700410971 0.00565386624040257 1 1 1 1.70940415725091 Sc:Vv 0.216225032725407 0.152525656172568 up 6357 M317T38 317.135534996765 317.13194997 317.139138068128 37.755 28.084 55.756 25 21 20505 4238.01111111111 904.217142857144 9067.03933673435 5316.80826523725 1942.522 3742.86 11273.4092105263 10637.9129545455 14844.8365 20340.2506666667 13709.8058823529 14113.3055 13564.8763157895 13753.4868421053 3726.05555555556 3568.34086923038 7003.087 4236.72317302928 4244.06508299884 5738.21571428571 35772.7373478261 70201.1734 96793.1283943662 67553.02752 28600.9846153846 88153.5174 [496][M+4]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 tetrahydropteroate;7-methylxanthosine;anthraniloyl-O-glucopyranose;p-aminobenzoate-β-D-glucopyranosyl ester CPD-9020;7-METHYLXANTHOSINE;CPD-12835;CPD-5804 4 Sorgolactone;2'-O-Methylodoratol;Combretastatin;7-Methylxanthosine C09186;C09774;C20268;C16352
M317T41_1 9.10747808760363 0.000147373279899484 0.00216450216450216 0.000785434112320141 0.00565386624040257 1 1 1 1.25388829972159 Sc:Vv 0.0948056204230913 1.19132913590638e-08 up 6340 M317T41_1 317.064971294764 317.062123256994 317.067230223491 41.408 34.674 46.21 21 21 131734 29832.8109741211 8549.10894012451 23706.9745932203 4448.62082608696 10956.2864140102 6056.74263157895 72419.2345945946 84770.13692 95931.5054347826 87523.8391764706 83452.38 88702.215 84371.6673913043 91271.727 4818.6264 1009.4 9881.8811831267 3634.67858823529 5585.12329101562 8217.64956521739 145523.33125 155607.311846154 71473.57 396583.88324 89099.8628 139531.504571429 [509][M]+ [M+2Na-H]+ 272.095 10 14 711 TRUE TRUE 1 score{0.9939}adduct{(M+H)+}name{Quercetin 3'-methyl ether}labid{n01466} 1 score{0.9937}adduct{(M+H)+}name{Quercetin 3'-methyl ether}labid{n01466} 1 1 Quercetin 3'-methyl ether HMDB02655 Phenylpropanoids and polyketides C10084 480-19-3 5281654 8 isorhamnetin;8-methoxykaempferol;3-O-methylquercetin;1,5,7-trihydroxy-6,8-dimethoxyanthraquinone;robustaquinone E;3'-O-methyltricetin;rhamnetin;6-tuliposide A CPD-8004;CPD-16764;3457-TETRAHYDROXY-3-METHOXYFLAVONE;CPD-9630;CPD-9619;CPD-12571;CPD-13511;CPD-15227 13 3-O-Methylquercetin;Capillarisin;Azaleatin;Isorhamnetin;Pedalitin;Pinoquercetin;Rhamnetin;Sexangularetin;Tamarixetin;3'-O-Methyltricetin;Cyclic;Tuliposide;6-Tuliposide C04443;C08999;C10022;C10084;C10119;C10120;C10176;C10185;C10188;C19739;C17017;C08561;C20577
M317T41_2 3.9857908162175 0.000208053934927366 0.00216450216450216 0.00101036353281332 0.00565386624040257 1 1 1 1.11161167301172 Sc:Vv 0.189523865499455 1.18591142581812e-08 up 6365 M317T41_2 317.210215388202 317.207673908018 317.213344584575 41.23 33.26 61.462 29 25 15460 6985.46944444444 3439.95 8658.84271875 6491.18622147409 3794.90625 5819.37713333333 13334.4112 20706.4858 24579.5881333333 18775.66075 16806.2788888889 17917.473 20233.6333333333 15379.2557894737 11680.7233846154 5014.438 17440.0826666667 4371.74833333333 8780.54368421053 6374.14235294117 27294.1863157895 24817.6296666667 18762.3966315789 64092.627 33406.9809230769 28535.0704736842 [M+H-2H2O]+ 352.224 10 1 313 TRUE TRUE 0 0 1 0 - - - - - - 6 (13E)-11-α-hydroxy-9,15-dioxoprost-13-enoate;prostaglandin D2;thromboxane A2;prostaglandin-H2;(5Z)-(15S)-11-α-hydroxy-9,15-dioxoprostanoate;prostaglandin E2 13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1;5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O;ALPHA11-ALPHA-EPOXY-15-HYDROXYTHROMBA;PROSTAGLANDIN-H2;ALPHA-HYDROXY-915-DIOXOPROSTANOATE;5Z13E-15S-1115-DIHYDROXY-9-OXOPROS 17 Prostaglandin;Prostaglandin;Prostaglandin;Prostaglandin;Thromboxane;(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate;20-OH-Leukotriene;15-Keto-prostaglandin;Lipoxin;Lipoxin;Prostaglandin;Narbonolide;Levuglandin;Levuglandin;Cinncassiol;Cinncassiol C00427;C00584;C00696;C01312;C02198;C04654;C04671;C04853;C05960;C06314;C06315;C06476;C11997;C13807;C13808;C17652;C17656
M317T67 0.0479871020711859 1.42348386517583e-07 0.00216450216450216 8.28509891231297e-06 0.00565386624040257 1 1 1 1.87480509889356 Sc:Vv 0.17451319646194 0.0056283793207805 down 6356 M317T67 317.120758692493 317.119937147074 317.121253566644 66.676 64.274 73.398 15 15 190539 1594982.09093681 1170867.89422743 1499045.75102888 1303938.662875 1861376.51186667 1296541.61896154 1100366.70723404 810070.25 725563.628804348 887623.87005 809744.92648 598856.954387097 743572.715 922875.033093023 796436.229705811 660776.876860619 836598.7035 821978.331428571 421106.395153846 1054426.62622523 171589.209260867 131284.421519279 101089.892556783 62056.4626153846 130796.571612639 136220.994211833 [M+Na]+ 294.129 48 14 198 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M317T94 0.029350510974459 6.95303195838863e-07 0.00216450216450216 2.179914579594e-05 0.00565386624040257 1 1 1 1.96054184726148 Sc:Vv 0.19098849427907 0.191462423206908 down 6354 M317T94 317.120824341709 317.119985830914 317.121255024699 93.682 80.685 99.099 24 21 315451 9679670.45750459 5469566.59367391 9422997.2815 2683433.929 4818223.95757747 2539826.98188679 3206169.32909804 2506125.25014035 1450590.17587097 2394733.96244898 2624706.12160937 2273719.104 2323749.19311111 2344217.55737037 2900394.1834 996014.768 771686.430461539 1984437.09660345 838783.4487 4750966.29603333 218955.697978973 270563.130114964 247807.319983619 98315.9270689655 213623.707954005 269174.867634924 [513][M]+ [M+Na]+ 294.131 88 20 272 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Etacelasil C19131
M318T144 3.54571437472263 0.0184558894129625 0.00432900432900433 0.0347901061132276 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.21792933034096 Sc:Vv 0.198223550272444 0.197267980940442 up 6391 M318T144 318.108850218008 318.096685744045 318.109563107367 144.4055 134.353 158.551 18 17 24843 35543.2479078505 129530.701758491 50419.8039798221 9583.09850617284 3237.29647058824 5588.82282142857 87141.969 107977.645512195 87102.5775862069 122312.678190476 132436.430736842 120929.925411765 75157.6590769231 104677.000461538 23460.0360031128 10973.7714655259 16850.4943144263 18054.6369791667 6451.25151624178 46950.914049421 269896.120375 205666.133055556 189499.341405406 71395.1835882353 176928.677 195234.772 [M+CH3CN+H]+ 276.079 22 1 298 TRUE FALSE 0 0 1 0 - - - - - - 1 2-(cystein-S-yl)-2-(1H-indol-3-yl)-acetonitrile CPD-12636 1 Biotin C20387
M318T246_1 9.04035899621489 3.43623125256364e-05 0.00216450216450216 0.00028643647387381 0.00565386624040257 1 1 1 1.39422880464674 Sc:Vv 0.192412079034756 0.18473874727124 up 6387 M318T246_1 318.068680996358 318.066844425163 318.068961973017 245.661 243.198 273.935 19 17 31203 16828.9637310791 3516.82439999998 8306.78057161967 14841.6718482971 12652.3552689986 15173.6634133079 63348.7079999999 62328.1100000001 64980.976173913 75399.9070740741 97046.7651774194 61027.5026086957 57635.1339130435 63811.0546956522 12848.5045013428 7011.59065246582 45600.2150602795 27689.0308961414 2204.378 35069.2823333334 203686.412272727 202953.5915 56715.9045 173577.07125 62867.4654931507 102646.840740741 [511][M+1]+ 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Nilutamide;Dibenz[a,h]acridine;Dibenz[a,j]acridine;Dibenz[c,h]acridine C08164;C19219;C19220;C20122
M318T257 10.7485744945547 0.000240978904151014 0.00432900432900433 0.00112517433522775 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.58216091673468 Sc:Vv 0.640879808908631 1.82512637629033e-08 up 6400 M318T257 318.144365048435 318.137987033376 318.146880765425 256.8155 243.484 262.582 16 16 13670 18852.377345873 7383.81350980392 9448.92618815104 3072.105 5766.24000000001 5139.61600000001 20104.2822857143 3869.10626086957 6675.68774999999 5702.8608 10299.8172439024 20687.6578407288 4940.86956521739 18983.2410819314 7306.17580952382 2426.0432 5980.95782608695 6183.53999999999 3324.28966666667 11803.5426216216 40158.6854469993 4792.60444444443 32639.8288494608 36354.3152907522 31203.0764385721 59839.2418962562 [M+CH3CN+Na]+ 254.123 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M318T314_1 0.277727733597675 0.000390021572950379 0.00216450216450216 0.0016106370330796 0.00565386624040257 1 1 1 1.13309665610143 Sc:Vv 0.295096228869108 0.128135723244393 down 6374 M318T314_1 317.548671671189 317.544855844292 317.551790875032 313.843 311.633 316.826 15 15 5472 14955.2669296265 10666.4395714286 7599.14773333336 6015.25733333333 12621.8065135135 8022.27263157893 11185.4556315789 10439.7313160616 5702.30769230768 5191 6821.15707397461 8544.57500000001 10818.587 5794.95234870911 9396.09807692306 5948.17759999998 5288.48319999994 12086.685295105 18931.8324705883 9318.20261538461 8002.61817626953 3608.92357635498 3927.2752494812 5911.44285481771 1513.87145805359 4870.66089630127 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M318T337 0.350997087664249 0.000921268925901959 0.00216450216450216 0.00311963097978955 0.00565386624040257 1 1 1 1.02208177449901 Sc:Vv 0.207865513234973 0.171815415109522 down 6377 M318T337 317.932480676404 317.929397782622 317.93318804573 337.081 333.453 339.913 18 18 2421 6638.48999999998 4502.918875 9845.57333333332 3915.50445000001 5819.50312499998 6601.11157894736 4511.30188235296 4307.42899999999 4206.20800000001 2664.39038461538 5240.17111111111 4605.9563530816 4836.48935294117 5672.01617431641 3481.25082352941 2997.722 3535.86666666666 2755.98584615385 6825.52805263157 4508.18808521944 1949.6940056296 2172.3232839484 4089.05987388209 6278.39924137931 2715.28690378289 3396.87609693739 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M318T339 0.240896783688245 0.00114702350302682 0.00432900432900433 0.00369198805710169 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.0045013089864 Sc:Vv 0.363620462001623 0.286847554099362 down 6378 M318T339 317.953245284177 317.951165719776 317.954747484915 338.68 325.208 342.473 16 16 1637 812.801399999988 2447.28249999999 3760.8365020752 3798.04589473685 2422.4590956744 1218.57369230769 2543.24500000001 2242.68122222222 2652.6214 1246.40500681024 1518.66000000001 651.813999999992 2197.03846153846 2265.86321428571 3029.36222222221 1327.82381629944 4276.53853846153 3053.21285714285 2032.93333333333 5768.38118918919 1153.90933036804 559.896214285714 1457.93660481771 783.252906799316 977.343158922697 2015.86769552792 [M+Na]+ 294.965 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M318T40 67.3132047400295 9.49666111284751e-07 0.00216450216450216 2.71659962782842e-05 0.00565386624040257 1 1 1 2.17709899550667 Sc:Vv 0.493178942845978 1.84751942861148e-08 up 6392 M318T40 318.108317235492 318.097447312586 318.109219676398 39.7315 31.654 45.21 16 13 25295 7188.62666666666 5229.40820821126 5614.02372436523 3944.95312372843 3138.63230769231 3798.125 16230.0105 26242.4884382884 23803.3546835801 19555.5644444444 31785.6918536585 25894.6440666744 6604.26172 46458.0176190476 7125.74654143197 16446.6847924805 5017.83134460449 5385.75723266602 4868.48558187485 2208.92833333333 56795.2294736842 139662.657894737 151094.232 41041.9369473684 143689.343514876 126208.275948661 [M+K]+ 279.149 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Metalaxyl;Metalaxyl-M C10947;C18626
M318T407 0.0397231772399658 0.000152879374456618 0.00216450216450216 0.00080818471469715 0.00565386624040257 1 1 1 1.73594542843769 Sc:Vv 0.456516328599822 1.98511457617188e-08 down 6380 M318T407 317.981817396037 317.979805445195 317.982724182256 407.275 404.166 408.937 15 15 4912 1863.99142857143 2879.95714285712 1042.06666666666 4941.83099999999 7224.68640000003 12130.3625454546 2112.47849999999 1727.73966666665 2228.6182047526 2452.01171875 1594.8173828125 1989.65716552734 4458.1875 1073.88102213542 17389.7250000001 6917.96333333336 8063.99999999997 8129.76666666668 12292.3666666667 6303.39930000003 975.266440255301 747.984898158482 954.079895019531 197.229254150391 453.529907226562 462.080429077148 [M+Na]+ 294.997 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M318T41_1 5.0192733266966 0.00084076219306688 0.00216450216450216 0.00290649098233625 0.00565386624040257 1 1 1 1.11104299561573 Sc:Vv 0.116313239108205 0.0702958403771121 up 6388 M318T41_1 318.068358060917 318.067111070465 318.075209326713 40.6145 30.768 44.786 16 16 22897 1553.97714285714 4471.38380813599 4877.73189798991 3700.7028243121 8812.23612213135 5341.10125889498 14006.9351538462 17575.1204545455 15806.0202 19185.169025641 17861.2708235294 18516.7458823529 18826.6505625 14898.63 1262.0286 15614.8818884956 4080.08280944824 4484.74792056613 4127.57567686193 6028.50857840644 24269.115 24278.9963888889 12254.3664705882 68753.2617826087 16969.23156 24880.3632 [509][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Nilutamide;Dibenz[a,h]acridine;Dibenz[a,j]acridine;Dibenz[c,h]acridine C08164;C19219;C19220;C20122
M318T414 0.113947162651753 4.27214144783718e-08 0.00216450216450216 4.12697823799706e-06 0.00565386624040257 1 1 1 1.51793729191267 Sc:Vv 0.209707371223311 9.22176663556922e-08 down 6396 M318T414 318.129192847708 318.128012091377 318.131090427406 414.066 407.678 430.27 30 24 61810 368904.351851853 158708.895107143 293274.555792452 357097.8528 249043.1238 303758.322703704 139918.518529412 231621.478092308 227058.145521127 151524.557333333 190649.025 242527.943448276 159356.983935484 175395.958272727 85267.1613600002 85662.7240526316 120000.586461539 89738.8328571427 64755.395 121344.322153846 25989.4276190476 19438.70292 16733.8725280762 36066.4144347826 17006.08 25328.7778833008 [514][M]+ [M+Na]+ 295.135 55 16 314 TRUE FALSE 1 score{0.8837}adduct{M+}name{His-Tyr}labid{n01485} 0 1 1 His-Tyr - Organic acids and derivatives - - - 0 - - 2 Tiocarbazil;Coronene C18898;C19375
M318T440 4.52557141698638 1.5921221320463e-07 0.00216450216450216 8.7063162355667e-06 0.00565386624040257 1 1 1 1.27127588691873 Sc:Vv 0.0787298484616153 0.0688979516520362 up 6404 M318T440 318.176542009029 318.174565086118 318.178046633152 439.8305 435.546 442.109 24 24 14676 9042.40285714282 6164.99555555555 7412.82050000003 8562.42214285716 11352.6340909091 5972.27999999999 18082.6388823529 21626.2332631579 18941.8258235293 19845.1675555555 21774.1333333334 19773.6270588236 20070.4254545455 21640.3457777778 7170.93349999997 7324.48285809685 9510.27710571289 9744.59999999997 8017.54630769231 8799.93099999998 44014.7747368422 57101.562 40465.5799999999 60857.9100000001 51334.3714285714 49577.0622222222 193 8 155 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Dapdiamide C20962
M318T444 0.148175243056569 0.000156489460671121 0.00216450216450216 0.000821092095836275 0.00565386624040257 1 1 1 1.41983704968369 Sc:Vv 0.23511411388529 1.45100971393814e-08 down 6398 M318T444 318.128963531582 318.128438158295 318.129536046084 444.435 441.555 450.749 13 13 13346 207977.467930232 42313.4117624919 115934.046666667 67339.4307368423 174720.75212 238089.530413044 39581.9505000001 68225.394039031 67802.2017182381 60981.1568571428 61600.832357143 92912.8806896552 63093.3229838053 56870.6551839193 31834.7178049723 41709.2142857143 53343.6021428572 33297.6290775422 23715.1616842105 49879.3171223958 26760.2552882603 21412.8018166678 15084.2390473464 22261.482 14082.8258090549 15766.0466116446 195 4 119 TRUE FALSE 2 score{0.9995}adduct{(M+CH3COO+2H)+}name{3-methylcytidine}labid{L0239};score{0.8365}adduct{(M+CH3COO+2H)+}name{5-Methylcytidine}labid{S0230} 0 1 2 3-methylcytidine;5-Methylcytidine -;HMDB00982 -;Nucleosides, nucleotides, and analogues -;- -;2140-61-6 -;92918 0 - - 2 Tiocarbazil;Coronene C18898;C19375
M318T446 0.258825058013158 0.00766654137049035 0.025974025974026 0.0167258353855734 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.23674599534046 Sc:Vv 0.331431523049942 0.137161177842089 down 6379 M318T446 317.966007018722 317.96486592682 317.970336931032 446.183 443.069 448.037 20 20 2874 4485.26300000003 6375.99736842105 3131.12894736842 8903.3372727273 7633.69875000003 5711.34105263156 5150.42466666669 3561.78808333332 2822.86433333333 3116.45627272728 2286.63499999999 2345.949 1868.80625000001 2382.55714285714 5878.79368421052 10223.65375 4701.39600000001 4136.1 10636.34105 8266.4188235294 773.85546875 834.288067157452 183.327340262277 7852.69325692313 814.131234975962 912.707927997296 28 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M318T45_1 0.285219277835774 0.0131878104169779 0.00865800865800866 0.0261641044286145 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.14470928305596 Sc:Vv 0.157154220239781 0.144941450647989 down 6407 M318T45_1 318.192069342012 318.188900638907 318.198352160724 45.158 35.67 60.902 23 23 9911 12258.0913636364 6410.15133333333 25016.9610810811 11880.7662 9360.4576 16489.33456 8557.098 7382.25217647059 10805.6446875 8709.134 6790.25188888889 8430.71152173913 8660.71208333333 9894.4454516129 10358.9951388889 16950.96144104 9858.244 5813.5704 3889.14507692308 7872.32 732.952818181819 11201.8178472104 3593.52517647059 3732.72 11065.1529832923 3143.2633125 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 codeine;(R)-N-methylcoclaurine;(S)-N-methylcoclaurine CODEINE;R-N-METHYLCOCLAURINE;S-N-METHYLCOCLAURINE 0 - -
M318T461 0.188176758014778 4.88885699050111e-06 0.00216450216450216 7.94997118081903e-05 0.00565386624040257 1 1 1 1.20434888455877 Sc:Vv 0.308429605878392 1.2480668303301e-08 down 6397 M318T461 318.128994363946 318.127693494808 318.129857018523 460.787 453.237 472.922 16 15 21260 134187.759399414 43435.8832465278 71479.4440357142 88193.6752380951 96417.0164226664 153913.307373047 125956.409722222 77617.74 85612.7272 97386.2166315791 101453.919 143130.918590909 172343.318492958 77235.9295714286 26248.0966753278 26271.5679005214 35579.5753587995 33203.3136149089 32368.1111344962 36096.2612335205 24599.2125000001 18547.27625 31888.8787924529 21693.5664545454 25793.163 20357.707459586 54 6 203 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Tiocarbazil;Coronene C18898;C19375
M318T477_1 9.74839421965496 0.00025904877284486 0.00216450216450216 0.00118738262079416 0.00565386624040257 1 1 1 1.43298789482883 Sc:Vv 0.443550864816692 0.141389013693406 up 6381 M318T477_1 318.029760891192 318.020876096298 318.031215300675 477.0485 457.652 497.845 22 18 3025 4565.02095400054 434.112000000002 2416.9346608129 3605.38060302734 1749.18738095238 5487.47822570801 4164.20804347826 9571.29915151516 13085.8852666667 15806.9828571428 11891.865 19239.7702 10999.71648 5578.96814999999 3473.91102222222 1479.49625651042 1991.00506122296 499.815000000003 1609.62574462891 4575.88534019733 13396.4364210526 31297.5041470588 13346.0700555556 15501.4885882353 7399.65956521739 20116.7278378379 [M+CH3CN+H]+ 275.998 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M318T91 0.214175962401017 0.000488633942718195 0.00216450216450216 0.00191240654611778 0.00565386624040257 1 1 1 1.22756801597981 Sc:Vv 0.172939225984556 0.173217562858431 down 6395 M318T91 318.123951283877 318.123099266165 318.124478162507 91.3865 87.53 99.742 20 20 45137 1318845.00849524 523151.737922078 1320761.10483193 383182.156571429 539003.1276 360691.635 445961.166666667 334091.726526316 268768.925121951 308680.344272727 413091.621733333 315014.527737705 415445.108974359 311657.55024 291944.658 275589.656 422203.540462585 394918.883910448 272064.291473684 438335.633637931 342444.970100403 295318.505388444 105254.689691059 137495.96013854 203874.956307547 171184.962557535 [513][M+1]+ 88 1 298 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 5 GYKI;Sumatriptan;Oxamniquine;Karbutilate;Doxepin C15094;C07319;C07341;C18433;C06971
M319T240 3.78547581550635 0.0116820690169449 0.00216450216450216 0.0236587536241902 0.00565386624040257 1 1 1 1.02577292755965 Sc:Vv 0.0991209710315456 0.0642223765940351 up 6448 M319T240 319.135552268244 319.125918736487 319.136511546368 239.917 231.251 252.054 22 22 38115 36960.8370000001 22637.0936153846 33881.617 17900.3850593567 2847.60242857143 37350.3304166666 73824.6672272727 80762.8900434783 78012.0403636363 84141.6068571428 85575.2262272727 87739.720952381 80729.264 95861.6469545455 15495.1885714286 11436.7714108554 37230.293137931 14131.4818634033 5810.80726841518 24936.3563823529 256253.13125 204239.812695652 78209.7366375 116028.695476191 100696.467229167 93194.9709090909 [520][M]+ [M+K]+ 280.173 65 13 99 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flutriafol C18734
M319T263 3.50127535869985 0.00467931348955295 0.00865800865800866 0.0111614300459878 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.08413146002188 Sc:Vv 0.205314497220832 0.126267516029305 up 6442 M319T263 319.099343846172 319.092439202265 319.10196521279 262.582 248.284 264.603 19 19 23922 19379.01368 20327.7258529412 57804.6246119908 9004.92600000001 6399.38727272726 14927.6660869565 24864.347 40084.7880952382 33957.3102857144 32956.6889130435 38121.3841199008 39952.9043797084 41211.828 22763.4554666668 20034.8275 29951.4475515265 39047.3792724609 41805.8051629317 6447.74494736842 117321.629241943 53879.2743636364 85194.491117647 152555.01872093 54028.278 56192.7927999999 56675.169076923 [M+3Na-2H]+ 252.142 [M+Na]+ 296.106 19 9 190 TRUE FALSE 0 0 1 0 - - - - - - 1 4-coumaryl-4-coumarate CPD-17610 3 Dasytrichone;Calophyllin;4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin C10035;C10054;C14720
M319T362 0.0405853145912303 4.31893726642705e-05 0.00216450216450216 0.000332532714088951 0.00565386624040257 1 1 1 1.76358183322931 Sc:Vv 0.156632811244849 0.128109937139874 down 6429 M319T362 319.063069898763 319.055451799381 319.063925762796 361.509 357.54 375.895 27 21 90127 290239.609153846 348547.778947369 433351.849538461 480357.344472222 542291.632647059 1229608.42498876 184112.317058824 153120.2265 216669.2935 240093.765333333 220025.603448276 204398.656 243369.029500001 228819.339833333 1290117.34413333 1370463.43648598 839438.354936169 624882.407999998 800085.366514285 563687.537413793 22190.8520881899 51230.3696017795 5427.312 16047.7075195312 33821.7670898438 68556.969669342 [517][M]+ [M+H]+ 318.058 51 25 55 TRUE FALSE 0 0 1 0 - - - - - - 1 1-O-malyl-β-D-glucose CPD-15286 1 2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1-carboxylic C15249
M319T388 0.0483564751592814 2.68618090223458e-07 0.00216450216450216 1.15917463078378e-05 0.00565386624040257 1 1 1 1.77306072111529 Sc:Vv 0.11121401083661 0.110624454700367 down 6430 M319T388 319.062976667802 319.062110190148 319.063769307705 387.922 377.581 389.377 20 18 52589 208317.15 532981.64825 392784.621878049 329025.485 380719.658181819 400668.696431478 194041.846 219949.7945 169208.036210527 166708.659142857 198912.425457143 158746.121428572 212021.804166667 182522.284545454 311228.502255394 392635.671564276 339606.208714287 429003.041176471 400268.370499999 292058.795789473 10183.1294117647 25932.0813446045 31175.4432037354 29401.9520051376 22865.2865392512 25333.236328125 [M+Na]+ 296.075 128 16 55 TRUE TRUE 0 0 1 0 - - - - - - 1 1-O-malyl-β-D-glucose CPD-15286 0 - -
M319T40_3 3.06232127429531 0.000214372822013769 0.00216450216450216 0.00103251997886763 0.00565386624040257 1 1 1 1.00800395323223 Sc:Vv 0.24727216057887 0.11446414737252 up 6459 M319T40_3 319.225684868922 319.218571766961 319.227166179884 40.142 30.886 44.786 26 26 8873 4323.44333333333 8043.57166666667 3745.02525 6760.77814285714 5371.69714285714 6584.1 18678.1116190476 12934.6319 16098.2454705882 11034.13 11680.23828 12026.6237368421 14431.183 20768.2244166667 11484.70859375 2726.49285714286 12602.8914878049 8617.585 5450.21235294118 8414.28 23578.9928 39788.4143191489 29668.2333333333 60493.9103928571 34178.203255814 27893.212 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 12 steviol;leukotriene A4;kauralexin A3;ent-7α-hydroxykaur-16-en-19-oate;2β,3β-dihydroxy-12,15-cassadiene-11-one;(+)-vernolate;dimorphecolate;18-oxo-oleate;densipolate;vernoleate;vernolate;9,10-epoxy-12-cis-octadecenoate CPD-14501;CPD-8892;CPD-13541;CPD1F-136;CPD-16676;CPD-14396;CPD-8204;18-OXOOLEATE;CPD-12192;CPDQT-98;CPD-10320;CPD-13636 30 Leukotriene;4,5-Leukotriene;15-OxoETE;Cyathin;Ineketone;ent-7alpha-Hydroxykaur-16-en-19-oic;17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic;11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one;4,5alpha-Dihydro-2-(hydroxymethylene)testosterone;Oranabol;11beta,17beta-Dihydroxy-17-methylandrost-4-en-3-one;5-OxoETE;12-OxoETE;7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one;17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one;3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol;16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione;17beta-Hydroxy-17-methyl-5alpha-androstane-3,11-dione;11beta,17beta-Dihydroxy-12alpha-methylandrost-4-en-3-one;Galanolactone;Grandifloric;18R-HEPE;Steviol;(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic;Vernolic;13(S)-HODE;9(S)-HODE;9(10)-EpOME;12(13)-EpOME;18-Oxooleate C00909;C02645;C04577;C09079;C09110;C11875;C13843;C14555;C14628;C14665;C14683;C14732;C14807;C14891;C14929;C14945;C14980;C15354;C15434;C17498;C17956;C18177;C20212;C08318;C08368;C14762;C14767;C14825;C14826;C19617
M319T413 0.327688423641638 0.00193072335573365 0.00216450216450216 0.00554052098934844 0.00565386624040257 1 1 1 1.08253380064605 Sc:Vv 0.222926641446739 0.0690188441303057 down 6447 M319T413 319.132287286692 319.123269539628 319.133896851052 412.935 409.95 417.902 23 21 10172 42092.4123529411 29733.414862069 54071.0944074075 64527.1605000001 41058.888 32522.50925 34496.8636363637 46033.5335319149 38302.3203478261 41924.6085245902 41250.6453333334 25850.1388235294 25369.6877777778 27295.7066666667 16425.3626 15743.9778235294 23550.0408000001 23140.9546730769 13970.635 24932.44125 15355.1145935059 15374.4232843572 18563.9658999236 19527.767568654 14844.7331110636 4830.8617142857 [514][M+1]+ 55 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1-(3,4-dihydroxyphenyl)-5-hydroxy-3-decanone CPD-13495 3 4-Prenylresveratrol;1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone;3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate C10285;C17748;C19417
M319T417 0.0631922283144472 5.70834593436064e-05 0.00216450216450216 0.000399565013456489 0.00565386624040257 1 1 1 1.70798569425623 Sc:Vv 0.326661915825225 0.173058339772241 down 6453 M319T417 319.160727494965 319.159938489085 319.162082631631 416.926 407.808 419.418 39 24 66650 173118.207500001 228643.187499999 77986.0186666667 356446.956923077 97164.7238750002 144618.72 83393.75 130234.772424242 74504.1564375002 80399.9787500003 75917.0293333332 70948.2026666665 76009.935625 147465.067307692 56594.9663125002 101293.67295 109646.329411765 32788.020375 32973.6517647058 133402.178857143 19177.8280123197 17780.7176470588 16036.8709090909 24011.7608695652 22660.8689182826 36245.37375 [522][M]+ [M+K]+ 280.2 14 7 418 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fluvoxamine C07571
M319T504 0.0240868149428023 1.87511460287493e-06 0.00216450216450216 4.2443651042143e-05 0.00565386624040257 1 1 1 1.97339193070417 Sc:Vv 0.34350202488336 0.0361711171945269 down 6420 M319T504 318.90416662231 318.903643950104 318.905431155425 503.5475 492.653 507.399 14 13 2980 19974.3855000001 4387.12631578948 22914.5350833333 11409.35 20749.3848529412 17421.6865454546 2129.45248148148 4554.9238838985 5175.01089372306 5390.04746153845 3986.14582655165 3334.58188287143 3283.37756347656 1993.66108194987 12098.5272592592 9984.49223999996 15704.5301875 19065.6266666667 22315.8693571428 10310.1653846154 1313.55823516846 135.119790213449 486.194798962823 287.544714886209 273.606937953404 328.336931501116 84 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tridiphane C19130
M319T509 5.81983033121098 0.000281764776304852 0.00216450216450216 0.00125767216211699 0.00565386624040257 1 1 1 1.3851354476993 Sc:Vv 0.244553779825772 0.126716036087463 up 6425 M319T509 319.023691092606 319.022159217991 319.028363588297 509.093 504.335 515.034 17 17 3076 3649.03512573242 2444.19599999998 5346.83912109375 1338.00360000003 1139.12539999999 4637.80366821289 18473.0204347827 13399.314251709 15258.5129761905 13541.18025 11576.3999999999 10797.8075 11367.1750588235 7297.45356521742 5788.0563684082 2736.13149999998 6086.16479492188 4523.19070725214 4390.20652048211 5812.09273939866 20044.9671428572 18977.2453333333 12124.2509999999 28902.3746315789 10026.5244 10813.4983 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Sulfamonomethoxine;Sulfamethopyrazine C12540;C12616
M320T139 0.268719549010882 0.013840954212248 0.00432900432900433 0.0272987919264217 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.16954696385405 Sc:Vv 0.618518604639842 0.264998463461139 down 6479 M320T139 320.088091094485 320.074882595084 320.089451029817 139.33 126.97 146.652 21 19 3224 27689.0706666667 7512.94159999999 6976.44514285714 23459.6381904762 14975.5239375 18507.9569230769 6245.30984615384 5149.83466666667 7599.27248 6718.32242307693 16586.7713454674 18910.6589714286 24621.2388235294 24846.2913157895 6435.57499999999 7433.04734802246 7484.65469629624 17481.4678823529 3666.95816666666 11177.3218807097 21428.6452288628 15957.4904708862 13579.8044586182 3327.48076923077 1241.06625 2287.5 [M+Na]+ 297.098 13 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Musk;Longifolonine C19462;C09569
M320T303 0.119363867286312 5.35024671076251e-05 0.00216450216450216 0.00038332023509101 0.00565386624040257 1 1 1 1.55863952916585 Sc:Vv 0.749295776881013 0.181331947332912 down 6465 M320T303 319.581573630698 319.578848862559 319.583631947816 303.217 301.898 306.551 21 21 5468 16954.42 11886.00525 11887.5511764706 6561.9865882353 10381.6019444444 20586.987625 20557.1702325581 11951.9998666666 7505.48099999997 2427.66800000003 3758.63364285713 5563.34462068965 8579.08038461538 2581.92314814815 7899.70229999998 3457.14774999999 7926.47312499999 7666.00046875 4221.10285714286 7277.65049999999 9107.49550673541 1703.41372680664 2134.80763435364 4007.25272216797 2827.47380873736 1079.7433 [519][M+1]2+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T305 0.213633650454998 0.000952129994513953 0.00865800865800866 0.00319468959631865 0.0176845392272772 0.944444444444444 0.75 1 1.22790273146357 Sc:Vv 0.250735651496969 0.0353460797479517 down 6474 M320T305 320.044633423307 320.03729776849 320.050629829739 304.5185 300.751 320.733 18 16 2392 4853.94425000002 8581.46000000001 15502.4422641509 15913.4630769231 9444.38536363638 19765.026875 14158.2015 10109.9277272727 8694.68693161011 7346.56617863973 5909.41832987467 9610.34178947367 11651.3691558838 9046.6585 10245.9758076923 9992.66008134322 7335.29647058822 11636.219047619 11266.3663636364 6947.01872727272 10186.6374750552 3209.90627122962 3405.9021234927 4687.07633333333 5079.34037780762 7185.42000000001 50 1 141 TRUE TRUE 0 0 1 0 - - - - - - 1 albendazole s-oxide ALBENDAZOLE-S-OXIDE 4 Nitrazepam;Ofurace;Albendazole;Clofentezine C07487;C18800;C02809;C18576
M320T325 0.167602139792705 0.000731220682466874 0.00216450216450216 0.00260988511346783 0.00565386624040257 1 1 1 1.45041798070176 Sc:Vv 0.168598884730401 1.89502714712109e-08 down 6470 M320T325 319.969309261366 319.967846091994 319.972039475435 325.1165 319.852 340.242 24 23 3969 10829.55 8624.06729999994 13099.272 6652.69591666663 7424.26909090906 8109.81433333332 8413.58648275861 7324.60924999999 6620.95714285711 8159.83636363632 7639.52142857138 4898.92333333331 6469.39222222216 8440.50857142856 4835.39933333335 3677.17015384617 2266.35199999999 4639.19555555556 2768.20714285716 7643.28249999994 6487.6875 2816.14017486572 1136.8878 1885.77355957031 2818.39999999999 921.88037109375 [M+NH4]+ 301.941 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T332 0.141511130450361 0.00128917348708546 0.00216450216450216 0.00404253611799002 0.00565386624040257 1 1 1 1.28990371577636 Sc:Vv 0.724274801394429 6.51825699747421e-06 down 6467 M320T332 319.877709793565 319.872789129439 319.882379305037 332.2185 328.934 340.489 14 14 1183 4111.62402513292 508.918000000001 449.011199999995 2070.06032352941 1777.54 2210.28986956522 1327.44369230769 4123.55321248372 4085.79529418945 1193.053 316.309999999995 3337.60102282072 5952.81193372938 1271.36333333333 1263.12 3484.11879595588 1158.61846153846 3030.03830853631 791.514777777777 3225.35164866728 2633.39351160386 853.119999999997 791.527333333341 4560.33694278493 2308.56664557206 2531.36579047309 [M+K]+ 280.908 [M+H-H20]+ 336.888 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T353 34.3242725295341 0.00610612185637031 0.025974025974026 0.0138429762177682 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.61984721588115 Sc:Vv 0.142107104154918 0.114246978901138 up 6488 M320T353 320.153765778734 320.152147651369 320.155019745245 352.752 350.962 353.529 13 13 24685 1114.61770019531 737.901327133179 1309.53776041667 754.390857696533 946.75634765625 749.184417724609 11930.88 13640.2251333333 11040.9872941176 14715.1899999999 13603.7470588235 11139.694117647 15524.5304761905 15092.736 1435.58717854818 1307.07006645203 3710.35034179688 1341.83130959903 1379.90019989014 2030.70474243164 25112.3199999999 29023.8126315789 76544.5488888889 1182.69657987707 80613.5318823527 65941.4511111111 [521][M+1]+ 49 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Metconazole;Pyronine;Cumyluron C18476;C11179;C18425
M320T37 0.0598739951170156 5.4931745102439e-06 0.00216450216450216 8.5540732075414e-05 0.00565386624040257 1 1 1 1.67971526746549 Sc:Vv 0.0967844222590033 0.0705269397792575 down 6484 M320T37 320.115942964231 320.114606377482 320.122636004454 36.693 29.367 47.11 27 26 133188 75228.412 64177.3878888889 75145.9343333333 95170.8621428571 277969.628 178363.612 70085.35968 62672.9412222222 58859.5448571428 54227.6032941177 53797.8644 50395.59 58179.6049166667 50665.5104651163 25103.0015384615 7360.54858536586 4665.1925 83684.6639999999 21008.5913513514 16201.2065714286 10893.8654594595 7216.65918181818 15958.6152 4374.13533333333 12305.3995833333 5395.67470588235 [M+H]+ 319.112 8 9 363 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T387 0.120035242050046 0.00010825579965755 0.00216450216450216 0.000625436578168952 0.00565386624040257 1 1 1 1.48924249887294 Sc:Vv 0.0868328192318533 0.0727388873925216 down 6477 M320T387 320.067792080279 320.06575159475 320.071452434788 386.787 376.758 389.377 16 15 11170 61782.6299999999 39276.4081 47695.9996582031 95969.4857142857 90179.056 70727.9443478261 32591.2785652174 28346.5931818181 34248.432278951 32250.62449646 32322.5262972974 27516.6015384616 30329.3723093669 26627.9852173913 45104.4821090698 55667.0115789476 43898.9031428573 59784.7502746582 50216.6795499999 75429.1912 2743.62083333333 11354.8851484819 11252.2856070779 8430.26637084961 14545.8232536316 9579.50379081394 [M+K]+ 281.108 73 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Annolobine;Balsoxine;Oxoassoanine;Michelalbine C09338;C10572;C12236;C16997
M320T408 0.190603101336504 0.000422975710618936 0.00432900432900433 0.00170832203014319 0.00981981553079373 0.972222222222222 0.874305555555556 1 1.23824704510365 Sc:Vv 0.486929438784724 2.01355576082254e-09 down 6473 M320T408 320.028096637871 320.017456651207 320.029199703333 407.697 401.773 409.988 27 26 73811 119871.47117647 121268.367882353 30450.5391666667 138999.798888889 165088.458947368 131906.117647059 282177.8014 239356.184222223 163396.416 129438.133333333 105886.478571428 174779.578421053 163168.266947369 19733.2358461538 124027.967333333 152776.596058824 182386.430470588 114999.094736842 150422.38495 134860.146842105 72143.8169565217 23458.3398 14264.2735714285 8457.56799999998 9595.14906250001 8221.9333333333 [523][M]+ [M+H]+ 319.018 16 17 117 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flufenamic C13038
M320T418 0.13595273472412 7.60293437554325e-05 0.00216450216450216 0.000484223724015504 0.00565386624040257 1 1 1 1.42497334826403 Sc:Vv 0.324007967114227 2.85399379217165e-08 down 6491 M320T418 320.163669200243 320.161998801676 320.165551739251 417.851 410.773 419.83 27 19 10395 32284.8540000001 33440.8099999999 15469.42625 56818.4765217391 19612.3169294085 22798.2134285714 14221.8297692308 13020.217 14181.404 11732.48 13767.6618749999 14148.3768075796 11947.0417333334 25675.2969230768 11644.55375 19021.2523809524 14198.7661818183 12652.2978965517 12036.0761034483 12853.6927272727 5141.49584406072 4509.45365142822 5644.61505404386 3966.73431396484 5058.56 6205.67951271751 [522][M+1]+ 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T459 46.7579035712035 0.000443402612961356 0.00216450216450216 0.00177255509030488 0.00565386624040257 1 1 1 2.16450497204793 Sc:Vv 0.445317671200301 0.0492731406321846 up 6464 M320T459 319.506635357242 319.50601110263 319.507379169233 458.695 447.157 465.865 13 13 8834 35.6866164434524 130.257072047183 80.0546539306641 134.647313168174 168.111695789156 0 0 14328.2626666666 16753.7353846153 17890.432 16986.24 39763.0792307691 33375.2326071429 20423.1919333334 53.9875106811523 0 0 0 0 0 29326.0267058823 46620.5424705884 33939.2 48020.3565217392 31253.7444444445 39914.8800000001 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T479 15.8642185300064 0.000452212024824225 0.00216450216450216 0.00179632758031301 0.00565386624040257 1 1 1 1.65948077666751 Sc:Vv 0.825858984128097 0.212233163354213 up 6463 M320T479 319.506908366971 319.50139779597 319.508387158736 478.5335 472.902 490.796 16 15 4665 1289.47454279119 1428.03457142858 205.692546497692 2016.96583333333 1672.49076923076 2267.76608695653 30078.4812727273 12853.7175 20005.2311 19296.0855 13036.8181818182 3737.88442993164 966.349249999998 368.555610656738 962.895727272732 192.015146891276 932.597457885742 1147.432 356.530097961426 920.142000000007 1764.4162902832 3579.71794637044 2117.26459849965 1931.37844543457 6132.52631578948 1195.77314285714 [516][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M321T276 0.209865740283873 0.000913346967726096 0.00216450216450216 0.00309637263539669 0.00565386624040257 1 1 1 1.30838048942666 Sc:Vv 0.485053777374131 2.5884728193613e-08 down 6505 M321T276 321.047936480176 321.045333218553 321.050565329231 276.159 255.23 278.299 19 19 5468 24961.352 11652.6173999999 15813.5213333333 13140.5452105263 15474.7754347826 25819.9387163435 26952.9438 14770.2998181818 8449.86633333333 11212.3554545455 11039.0536363636 12108.9844444445 26021.71 8603.42741666671 23921.9319915771 26349.9879792866 12094.9104761904 30732.0624801636 8020.42455999999 24477.9815172414 23058.680216009 10624.9649047852 2588.67727272728 13650.9223529412 5222.6073046875 3343.38 [M+3Na-2H]+ 254.093 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Ketoprofen;Chalepensin;(R)-4-Methoxydalbergione;4'-Methoxyflavanone C01716;C09165;C10505;C19895
M321T314 22.9339696777843 0.000634316652288868 0.00216450216450216 0.00233709209682238 0.00565386624040257 1 1 1 1.62676811831856 Sc:Vv 0.0903389513352148 0.0877053978451418 up 6514 M321T314 321.114775737509 321.112769813918 321.115536989406 313.912 309.905 322.136 25 24 251141 28241.0106666666 22757.5797142857 67033.3102142858 26810.1132 5331.29999999997 12949.81 162397.687375 186754.5088 201698.575 198969.575714285 163468.642105263 174156.84 189363.01275 187732.443285715 21419.8655862068 112170.611277654 7522.36842105263 45353.11875 13034.7213076923 37916.5122608696 207155.207010905 101235.134 1889580.76666666 701084.568888888 1002694.22735294 1025669.229 [M+H-H20]+ 338.121 36 16 349 TRUE FALSE 0 0 1 0 - - - - - - 1 (E)-1-(glycylcystein-S-yl)-6-(methylthio)-hexylhydroximate CPD-12397 0 - -
M321T327 8.56098664104619 0.00474709150955815 0.00216450216450216 0.0112910287027868 0.00565386624040257 1 1 1 1.19728264211713 Sc:Vv 0.321677082409683 1.5414680181347e-08 up 6523 M321T327 321.130563294783 321.129515549156 321.138125828608 326.988 308.583 328.793 14 14 99732 14739.3839035034 2171.65000000001 21772.9240256862 15893.12 17453.0355714285 17435.3735789474 31283.7117142857 34666.3381463914 40836.9630630493 43556.731942749 57981.2134521484 41133.7660265471 23533.0451304348 61152.3980392456 22236.0878571429 27021.5370769231 25614.1335294116 32406.88671875 26169.23485 1984.37040000001 47288.2505975021 27047.7104 38349.857 326172.034153988 39503.1040000001 33384.3346875001 [M+Na]+ 298.134 47 9 9 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M321T346 0.213528922361366 0.0028630760617677 0.00216450216450216 0.00753383734516627 0.00565386624040257 1 1 1 1.00598432459233 Sc:Vv 0.106674054834741 0.0241680420762446 down 6520 M321T346 321.130375829879 321.1296900134 321.130741359057 345.892 344.353 349.443 13 13 13903 109505.049746 395468.348338983 106710.370434783 82330.1103703704 81110.8554347829 103299.89292 78887.9288888888 65161.8674063847 54353.6239999999 64665.4319566999 66070.2876848493 63919.4797657154 56964.58 68396.4862910679 127481.054 77629.4399999998 115996.628 168797.631657143 156097.345 283717.81352 36826.9737079327 29435.6994628906 47096.7866075304 31244.2152310885 42343.7563160084 40867.1675957574 4 13 10 TRUE FALSE 0 0 1 0 - - - - - - 1 mycophenolate CPD-14601 10 Mugineic;3-Epihydroxy-2'-deoxymugineic;PR-toxin;Arctolide;Conchosin;Mycophenolate;1-(4-Hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol;Sesamex;Neoilludin;Gynocardin C15500;C15502;C06079;C09298;C09373;C20380;C21422;C19146;C19956;C08331
M321T38_2 0.100123590921692 3.60077781916354e-05 0.00216450216450216 0.000295087225312852 0.00565386624040257 1 1 1 1.50910857511549 Sc:Vv 0.83258467719412 3.08556055580947e-08 down 6529 M321T38_2 321.182184879129 321.177862567299 321.186766181269 37.888 32.467 42.17 17 17 6137 9651.30313110352 15690.8449818747 10784.9394569397 13153.1834850311 3648.255 14390.3663442135 4113.84566666667 4037.88494117647 3535.76966666666 4938.54117647059 4601.66647058824 3372.831 18757.5910306818 14710.7778701782 4752.10588235294 4147.1848 21861.7228227503 2441.8107 4644.343 13104.1475765004 5621.92995 8216.08154545454 11933.1298235294 3438.5472 14306.0625 11419.0714285714 [M+CH3CN+H]+ 279.149 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Metalaxyl;Metalaxyl-M C10947;C18626
M321T38_3 0.0648671459177963 0.00789991292846305 0.00865800865800866 0.0171142945089258 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.39496909889482 Sc:Vv 0.617766977603178 7.99701633213166e-08 down 6531 M321T38_3 321.205916933704 321.200450543863 321.214101114225 38.354 31.435 43.919 13 13 6556 1276.28416666667 3154.34 11103.7048297458 13253.4712950389 13994.2293119431 2092.39605 19063.785 17637.669061025 15891.996622259 17291.7598368327 4193.53428571428 2355.395 19078.0745096207 2866.969 19452.140268235 3411.02076923077 4415.71126923077 21188.8993952009 1979.03833333333 13263.6544214884 24839.2197689257 3186.3475 38504.3976444668 7004.31556 4619.85631578947 1914.34936363636 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 oryzalide A CPD-16665 3 Testolate;10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane;Plakortic C01618;C09685;C17158
M321T408_1 0.242721383632998 0.000619982721734405 0.00432900432900433 0.00229994682391338 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.12356281165479 Sc:Vv 0.424926070187766 1.70791504881175e-09 down 6503 M321T408_1 321.03132846982 321.026571373119 321.032714260041 408.23 403.399 409.988 20 20 8227 16121.96875 15153.1875 4449.26946082482 17432.4017857143 18455.5877142857 17606.3523750001 32270.4939047619 25886.6925714286 18692.7597333334 14804.84775 13629.1125000001 20872.5492857144 17398.477 4952.47112567608 15584.9742857143 16772.6891333334 21402.1500000001 13616.68 16945.0438235294 19403.480625 10050.975 3232.07512872869 1501.35999999999 2947.8752419608 1820.14275614421 1386.64572143555 [523][M+1]+ 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 4,4'-Diaminostilbene C15452
M322T235 3.60078732281109 0.0103291924366965 0.00216450216450216 0.0213615330656536 0.00565386624040257 1 1 1 1.09288876345523 Sc:Vv 0.199098928981727 0.173050356648856 up 6556 M322T235 322.142834684309 322.138835176276 322.150861413585 234.809 228.163 249.008 15 15 9213 547.371000000004 4230.1186243693 5156.84141474185 2021.85813333333 4584.3599155971 4983.56423325972 9196.05312500001 8018.38714285713 7066.6336 10768.6666666667 6403.15852941176 9000.465 6465.29000000002 6299.98642857143 3990.15613902699 4958.29937162853 5376.66230604384 3432.42073059082 1654.58145141602 7299.93470509847 14709.5 14947.7 11110.0658 31276.5246315789 7097.05467224121 9946.98423529411 106 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 11 Acronycine;Pyriproxyfen;(S)-N-Methylcoclaurine;(R)-N-Methylcoclaurine;Codeine;Hydrocodone;Neopine;Heterocodeine;Estrone;Amabiline;Supinine C10632;C18605;C05176;C05243;C06174;C08024;C09594;C11779;C15366;C10263;C10403
M322T247 4.9207658784418 0.000628256085209976 0.00432900432900433 0.00232203923100085 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.15962061878428 Sc:Vv 0.434631013524272 2.56678209341139e-08 up 6557 M322T247 322.174814057518 322.168122199925 322.178707572516 247.249 241.461 257.852 15 15 1733 2281.67727272728 6659.8170625 5138.84184570312 3265.46935714285 4335.4726 4247.11990243903 5446.23227777778 5997.15757369995 3468.51857142857 2995.06555555555 3763.85333333333 6525.1605275472 970.714285714292 3597.91 5033.33447058825 3042.123 11445.0750243902 4544.26427145565 3501.67779710558 13268.7702142857 7657.17509219521 7752.35557556152 3192.32214997944 5031.20395946503 6436.45913141424 4651.69362386068 [M+H]+ 321.167 94 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M322T398_2 49.1578895484198 5.38971311637651e-07 0.00216450216450216 1.88032216941361e-05 0.00565386624040257 1 1 1 1.90078653267707 Sc:Vv 0.0780567914307013 0.0464461975725786 up 6555 M322T398_2 322.149121568739 322.147641697146 322.150466527031 398.227 395.503 412.975 29 25 325811 17534.558 13494.6614736842 23904.4663118061 11633.7 3653.11499999763 12364.3648 480761.187368422 428886.8805 468826.22927778 413321.899842106 452934.280736843 380986.896000001 389654.840999999 412649.811 9866.47875000004 13879.68 11043.3404210526 18495.8608947368 12522.4930740741 11459.5539 412888.798500001 452912.189631579 1186349.59473684 893676.437849998 1104767.573 1110306.2542 [530][M]+ [M+H]+ 321.147 18 13 510 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Salbostatin;Imicyafos C17698;C18469
M322T408 0.197190278181266 5.32988450378901e-05 0.00216450216450216 0.000382094220189313 0.00565386624040257 1 1 1 1.29680655011342 Sc:Vv 0.374634801904142 4.89754837499633e-07 down 6543 M322T408 322.032137322441 322.025965748738 322.034610663514 408.381 401.239 410.568 18 18 2937 4067.8628 5868.2 3781.15649414062 3848.85647058824 6269.30909090911 3851.91153846153 9937.82576470586 8332.98545454549 4459.04442857141 6321.72632142858 5998.57080078125 4624 6019.80749999999 2301.10537719727 4486.91666666667 3910.5 6700.15220000004 3468.53142857143 4808.85500000002 4809.61366666669 2185.60000000002 754.855194091797 1193.16788274592 1175.59454345703 454.342950994318 1154.17277388139 [523][M+2]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M322T415 0.225278886024964 0.0136832665913127 0.00432900432900433 0.0270104374268073 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.0701663592719 Sc:Vv 0.222709768813855 0.134671107534281 down 6542 M322T415 322.007388679523 322.004951896176 322.010351107847 415.3405 402.669 416.735 16 16 4355 5566.5 5283.28601277669 2144.21692085266 11230.1395625 5353.28444444442 3825.67223076922 6891.62759999999 9233.72 8293.35794444441 9130.45875854492 5985.33600000002 9342.21094767253 7999.02136842105 4485.58548148149 6374.06523529412 12168.3074 16250.448 3976.05999999999 8141.05023529412 9002.07933333332 2832.37111111112 1669.98925345285 89.5485207693917 1652.99570779239 790.627883911133 879.872669764927 14 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 herbicide 14A HERBICIDE-14A 2 N2-Acetyl-L-aminoadipyl-delta-phosphate;Fosthiazate C12987;C18402
M322T479 36.2190200074502 5.66429096230451e-06 0.00216450216450216 8.67123292237163e-05 0.00565386624040257 1 1 1 1.76290661377517 Sc:Vv 0.399736983465569 0.240038677054889 up 6541 M322T479 322.001255835207 321.999657085724 322.002566255769 478.583 474.206 483.85 23 23 40195 9516.27217391305 2065.01527832031 2979.63287963867 11016.544 11608.2352941176 15195.8571428571 105381.86 147247.7457 170361.245933333 166797.822478261 185259.328806452 189141.377181818 269994.233 52197.0383333331 12465.08 1792.90222222223 2200.67742389181 7759.70608695652 3779.40428571428 9354.02776 423616.615882353 456171.608 152589.387666667 179284.663363636 94887.6409090908 195937.097391304 [528][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M323T212 23.3796300174755 0.000248187358201221 0.00216450216450216 0.00115060677065132 0.00565386624040257 1 1 1 1.61540971652065 Sc:Vv 0.241030007973518 0.23386398088028 up 6597 M323T212 323.159489865178 323.158732806355 323.160982007416 212.4155 202.956 222.05 20 13 14549 1973.37756347656 2881.86564127604 2101.17373511905 1356.75245264957 1416.23338398181 1159.27598741319 26887.7517037037 15362.2763333333 15206.9630769231 17479.966 17489.046 24578.22375 14267.1359230769 16437.85 2803.2705657959 2838.66893259684 1790.5671153349 1134.97825113932 1060.0632019043 2174.18777160645 183483.283433962 63291.2936842106 11850.317892892 24287.816 26789.7696 23392.5404999999 [M+3Na-2H]+ 256.204 [M+Na]+ 300.166 [M+H-H20]+ 340.161 152 4 294 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Citalopram;Propiomazine;Lucanthone C16607;C07405;C11715
M323T265 0.025870937015606 0.000601871070502577 0.00216450216450216 0.00225572144593522 0.00565386624040257 1 1 1 2.0149355831095 Sc:Vv 1.08067604073086 2.23327010995693e-07 down 6566 M323T265 322.606677490227 322.602483073697 322.610728618476 264.651 251.751 277.955 21 15 25631 34231.1549714285 10998.9522222222 8071.67954545455 17216.2744444445 40422.7077368421 95127.4882500002 24731.6367058824 17730.5587924528 3182.00688 680.527727629009 488.265106201172 8823.837375 8888.76450000003 777.903497314453 3540.95178222656 2172.24927520752 2627.97137500001 4149.47333333331 3519.967 209.255126953125 2402.29033333333 97.1350111527876 406.506830851237 520.122629266036 0 820.620516690341 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M323T297 0.305844488811658 0.000860910248052142 0.00216450216450216 0.00295783804393601 0.00565386624040257 1 1 1 1.10105450973373 Sc:Vv 0.0519763276251187 2.25416166560022e-09 down 6588 M323T297 323.116884903026 323.112735789163 323.123647608542 296.6295 291.455 322.164 32 26 29549 74427.8270526316 70725.2763 67001.6000000001 113468.7125 104536.938235294 101851.222222222 60229.8717894739 65243.6540000002 64416.8797368422 65170.0983684209 64729.6294736843 61145.0522999999 60978.0567 55074.0481052633 68861.8389523808 65319.9045555554 90543.1270476192 66128.0704761906 72470.0293333331 92648.3200000001 20082.645 16810.1 29349.07 46347.088736842 52992.547826087 29889.6412258065 [534][M]+ [M+H-H20]+ 340.132 53 16 145 TRUE FALSE 0 0 1 0 - - - - - - 2 homoglutathione;S-methylglutathione CPD-211;S-METHYLGLUTATHIONE 3 Tropisetron;Fenoldopam;Convicine C13666;C07693;C08430
M323T358_2 4.51691488187905 1.46172225958565e-07 0.00216450216450216 8.38315541753584e-06 0.00565386624040257 1 1 1 1.14029267966147 Sc:Vv 0.184301078020658 7.90421455927639e-10 up 6577 M323T358_2 323.073272237122 323.072320938768 323.0741101498 357.6675 354.841 360.204 26 26 116593 114733.56825 91610.0504 109696.753782609 82282.9625 92659.4433636362 76419.639 188529.943541667 203804.874 190364.031 191284.898181818 196931.679739131 281957.687761062 196020.184782609 262770.544693069 75598.5945454546 81764.1513043477 79269.3088 43302.752 22872.3954545455 57645.795 554297.380292929 488237.521 366494.032173913 406019.450681818 512613.748956521 673174.977616162 [532][M]+ 12 11 24 TRUE FALSE 0 0 1 0 - - - - - - 6 (2R,3S,4S)-leucodelphinidin;1-O-4-hydroxybenzoyl-β-D-glucose;4-(β-D-glucosyloxy)benzoate;salicylate 2-O-β-D-glucoside;salicylate β-D-glucose ester;cytidine 2',3'-cyclic monophosphate CPD-7088;CPD-15283;CPD-453;CPD-12628;CPD-12629;CPD-3713 7 Leucodelphinidin;1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol;N1-Amidinostreptamine;4-(beta-D-Glucosyloxy)benzoate;Coformycin;3',5'-Cyclic;2',3'-Cyclic C05909;C04812;C11351;C03993;C01677;C00941;C02354
M323T398 18.4897092161148 2.14053767994631e-06 0.00216450216450216 4.55911259114652e-05 0.00565386624040257 1 1 1 1.67045683240461 Sc:Vv 0.0965512773839027 0.0823024644267198 up 6596 M323T398 323.15240463175 323.150613521057 323.154347618579 398.073 395.503 399.751 17 17 54224 3643.95536842106 6934.56649780274 3234.01923076922 7791.14334106445 7403.91361909754 7099.34087652909 71365.5564615386 70578.6909473685 83440.548157895 73488.9127777777 73355.5870000001 60927.2612105263 66353.7603529411 64545.1433333331 10383.3243662516 23924.0764662799 5881.74574279785 4648.242 6833.76690063477 7113.07755533854 62272.2635294116 72810.5366666669 192540.3 132244.7952 167839.308 173740.7919 [530][M+1]+ 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M323T41 4.10477902819227 6.46358655677401e-06 0.00216450216450216 9.46156766238629e-05 0.00565386624040257 1 1 1 1.15496711332703 Sc:Vv 0.258466228832069 0.13753328778676 up 6589 M323T41 323.127233894062 323.125866156134 323.12954765156 40.8235 29.834 44.786 32 24 13394 12977.9327777778 5483.57285714286 10446.466 8780.7975 11422.7242105263 11758.29845 21972.596 27964.8866315789 28046.2011578947 30938.2377424801 31741.3548947369 31745.8563157895 29541.2289473684 47739.2432068966 10730.0405223846 12224.0746666667 15107.9452941176 8664 8264.24603225806 11140.7314285714 66660.3884736842 105988.53825 80183.597 45914.905625 53993.2425 72815.406 [M+H]+ 322.114 10 4 128 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Binapacryl C19022
M323T418 0.0504891520892871 2.64209268303803e-06 0.00216450216450216 5.34648600249193e-05 0.00565386624040257 1 1 1 1.73491714765962 Sc:Vv 0.427785297595985 0.177970152877438 down 6573 M323T418 323.00849759571 323.004814649926 323.009523865177 417.928 413.185 428.308 23 21 7177 30811.7100000001 10264.8835714286 14811.0540666666 29218.4552941176 20979.3418181818 17705.7156818182 15679.7416285714 9063.22816666664 15675.625 17856.4386 15694.609 22222.7672727272 33642.057 30774.4515789475 28606.3133125001 26188.3791666666 8955.2635714286 45678.9629189189 24815.7674999999 21923.98 3739.35899442785 2030.9608039856 783.207257439109 3811.38857142855 1573.24282118853 1892.32028916303 [M+H]+ 322.003 14 1 101 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M323T458 0.265221654040207 0.000243505357225426 0.00216450216450216 0.0011347175921123 0.00565386624040257 1 1 1 1.06588161147469 Sc:Vv 0.187248969268266 0.186692269601339 down 6584 M323T458 323.10567813687 323.104524460382 323.106480317444 457.912 453.212 460.388 20 20 11012 15722.920826087 21675.456 25713.0028571428 24871.3688888889 26470.4325909091 13245.8540588235 25979.2399999999 21161.085 18274.2639047619 21046.1475000001 19897.9294736842 29164.668 16345.65015 19975.230882353 35460.1935 22504.9028571429 36328.34205 27534.0966666666 15792.0462 44491.8588 13282.5871707692 11199.6368832058 3542.58608161079 5009.91283840603 4076.79834881951 6299.26619466146 [533][M]+ [M+H-2H2O]+ 358.119 80 9 49 TRUE FALSE 1 score{0.9491}adduct{(M-H+2Na)+}name{Pro-Tyr}labid{n01242} 0 1 1 Pro-Tyr - Organic acids and derivatives - - - 1 (+)-larreatricin CPD-14400 5 Allogibberic;16-Ketoestrone;alpha,alpha'-Diethyl-3,4,4'-stilbenetriol;(+)-Larreatricin;Sertraline C09061;C14441;C14740;C20430;C07246
M323T478_1 43.6368565553418 0.000113836391259791 0.00216450216450216 0.000648437234516164 0.00565386624040257 1 1 1 1.74416653272772 Sc:Vv 0.456056800577674 3.69740833660385e-09 up 6565 M323T478_1 322.502245959323 322.50104789921 322.502866403187 478.323 474.206 482.757 21 21 22787 3245.65411764704 614.790534667969 390.998516845703 6294.16909090909 3656.54986666666 7904.55399999999 58010.9322222223 87056.124137931 95743.3353333331 92598.0961304346 88432.4895000002 151390.929210526 157961.79547826 29001.8209999999 7818.35641025641 394.338222927517 201.084263013757 2785.5257368421 1231.85319636418 1989.67669230769 238285.24996875 265197.212 91514.6594827588 109822.528772727 58491.6323809523 139440.996 [528][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M323T478_2 21.0872345614841 5.70943538427014e-07 0.00216450216450216 1.93781574560905e-05 0.00565386624040257 1 1 1 1.56551124551126 Sc:Vv 0.385899029968686 3.54850141735756e-09 up 6571 M323T478_2 323.001918221719 323.000413890665 323.004925275758 477.843 474.206 483.427 20 20 22689 6299.69527587891 3481.51183105469 4022.34994384766 12073.08425 7096.25 12350.4729166667 63967.9079117647 91728.4730384615 103500.610033333 108288.863225806 104372.288888889 137062.847586207 150044.117454545 31490.0425714285 8386.72396428573 3142.88794366245 3182.55592943274 6125.08485 4439.78079345703 4996.62 259494.042294117 284287.885290322 85131.816 111708.567636364 57823.3681818181 138209.311862069 [528][M+2]2+ 120 1 104 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M324T27 0.162770029047224 0.0114412074388323 0.00432900432900433 0.023280691667271 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.46582859366959 Sc:Vv 0.417987658271208 0.173226769928183 down 6609 M324T27 323.921033902405 323.918566952275 323.922195335876 27.442 26.463 29.367 19 19 1315 3806.86 921.909 1839.45142857143 1692.623 3751.77157894737 1431.808 481.174285714285 1616.32709090909 1613.61990909091 2246.535 2837.48888888889 1880.17066666667 1321.09057142857 1384.20571428571 1161.27142857143 594.75375 300.344818115234 1125.18 1080.72923076923 1588.3185 0 11.0655713762556 141.780474185944 0 22.8558891841343 25.5660343170166 [527][M+2]+ 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M324T276 0.112929880545086 0.000719048471332943 0.00216450216450216 0.00257640998197737 0.00565386624040257 1 1 1 1.57163509030058 Sc:Vv 0.568778299693969 0.0642684296337424 down 6624 M324T276 324.083593354932 324.075752236049 324.084299782195 275.801 273.642 277.657 17 17 9569 10879.4211666667 11667.3242352941 10275.7466666666 13867.3489361702 24185.005 18313.79 9306.89226666667 9076.1099609375 8888.37017822266 6611.89500000003 7224.03230769229 6811.33687500001 12514.615 23966.983642857 12001.2513333334 12494.3871428571 9801.27952631577 6611.59811764705 10671.0641925518 24631.8106666665 7783.18246663411 8055.14818028041 1675.20783547794 10930.7364705404 1341.77253723145 4141.44041666667 [M+Na]+ 301.088 15 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M324T312 0.0497379231377888 1.26384329826159e-05 0.00216450216450216 0.000144965908855234 0.00565386624040257 1 1 1 1.87546349208093 Sc:Vv 1.138022297808 4.94168187386296e-08 down 6606 M324T312 323.533074127345 323.532203191647 323.536393008317 311.54 308.498 314.365 14 14 5455 17085.3198486328 6590.7834857143 2616.62268066406 5860.07773742676 12037.6311363637 16013.7214285715 19767.0676 3718.96000000002 2563.17626953125 1613.60595703125 1148.43250579834 4081.18699999998 8294.15005263157 1776.77464214124 7963.16025806452 7095.3747857143 3639.33355882353 12802.55625 15160.048 3347.54148148147 4540.33611111111 606.931274414062 1034.557135331 2090.79508463542 892.258935546875 1342.06444027549 [M+Na]+ 300.549 [M+H]+ 322.531 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M324T332 3.58325006794788 0.000126682169374663 0.00216450216450216 0.000704859672543094 0.00565386624040257 1 1 1 1.12775004250325 Sc:Vv 0.232853889908158 0.225380364618573 up 6610 M324T332 323.961888530315 323.959661812412 323.967061112394 331.8075 328.236 333.477 16 16 2579 1058.55985714285 1259.25 1486.90016666667 558.684173583984 1853.75632546165 1386.47158536044 3007.81090909091 2578.876 2504.54366666665 4169.55980000002 2566.70846153847 3067.922 4244.85714285714 2606.60061538461 1776.28980047053 1666.40292080966 1138.27000000001 1404.8251731179 763.492631392045 1849.43915904652 6826.24106666666 7870.62258823529 6313.66328571426 3392.5 6740.21044921875 7292.0783076923 [M+CH3CN+H]+ 281.92 178 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M324T41_2 5.49213660573924 3.39700938921004e-05 0.00216450216450216 0.000285479909856629 0.00565386624040257 1 1 1 1.26562896344253 Sc:Vv 0.246827074585177 0.226208456683439 up 6635 M324T41_2 324.13117965401 324.125138126605 324.138927385073 40.6345 30.632 52.648 22 19 4784 1642.22833333333 3855.90102937486 3869.13878378378 2451.69385714286 3359.08539473684 5804.56508483887 7975.2865 8067.10148 13203.8089756098 6867.36882352941 8411.718 8779.05466666667 9367.19645636422 6205.55 1052.35 7086.90516517276 12765.2195 2093.823125 2378.943 5518.460215069 23713.977 33398.0040991647 24939.9492631579 12329.4953181818 16824.7196 22679.4472777778 [M+CH3CN+Na]+ 260.111 10 1 67 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M324T418 0.0605042535456516 2.53206646612269e-06 0.00216450216450216 5.23504748448928e-05 0.00565386624040257 1 1 1 1.71870610476166 Sc:Vv 0.480057829064509 0.217772498798776 down 6615 M324T418 324.011327410007 324.00893453066 324.019746554919 417.902 408.092 419.846 13 13 2392 9877.72500000001 3843.78748097139 3531.11400000002 7748.88875000001 7835.73015555556 5482.78941176472 4919.34423529411 3338.76238834157 4164.09495634191 3179.6496963501 3996.65875 6347.41130447388 10630.3865 8190.39874999999 11878.585 5911.11038461536 4805.67115783691 7859.72400000001 5740.26749999998 3688.43181818182 732.14384765625 0 351.502482096354 800.562622070312 644.11209487915 847.784916178385 14 1 150 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M324T426 14.7183718813314 7.26922644768106e-05 0.00216450216450216 0.000470359357982313 0.00565386624040257 1 1 1 1.39692205575534 Sc:Vv 0.0518087592672409 0.028355994697668 up 6641 M324T426 324.1645145259 324.15644330398 324.167078051534 425.936 422.867 448.284 25 24 118640 21834.2128552889 17978.6020459627 31867.0416250001 15679.11445 17777.87 7569.94272222222 116613.0909 110247.0054 118032.345 111349.978263158 108409.162105263 118927.8962 113664.88975 98266.7407692308 5301.45000000001 15300.5778947368 3535.88273684212 4930.63 5097.052 8863.75089473682 126013.992428572 128925.272380953 501476.808142856 249618.642857143 568133.12 381102.906666665 [536][M]+ [M+K]+ 285.197 [M+Na]+ 301.175 [M+H]+ 323.157 [M+H-H20]+ 341.177 20 15 709 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 L-4-Hydroxyphenylglycyl-L-arginine C20910
M324T460 0.15508349124625 0.00019507960987944 0.00216450216450216 0.000962850571350039 0.00565386624040257 1 1 1 1.28139811607285 Sc:Vv 0.240215813399351 0.122847320688866 down 6618 M324T460 324.044881166062 324.043699194747 324.045735522905 459.522 451.952 462.356 20 20 5607 18125.441 26946.284 26339.6352 14483.5296 17964.60228125 15664.7324166667 10311.2067272727 7636.45911111112 10497.0672954546 9379.24685714286 7167.59857142858 6504.0036923077 5320.87176923077 6181.49249999998 26847.7755172414 19961.4290909091 33558.2185714286 20681.4461538461 16877.0329166667 29435.1061034483 3655.4345370206 5177.59831237793 2772.5772530692 943.504250266335 4272.21954345703 2808.6394878885 [M+Na]+ 301.055 54 5 59 TRUE FALSE 0 0 1 0 - - - - - - 2 N-acetyl-α-D-galactosamine 1-phosphate;N-acetyl-α-D-glucosamine 1-phosphate CPD-7246;N-ACETYL-D-GLUCOSAMINE-1-P 8 Nocodazole;N-Acetyl-D-glucosamine;N-Acetyl-D-glucosamine;N-Acetyl-D-mannosamine;N-Acetyl-alpha-D-glucosamine;N-Acetyl-D-galactosamine;N-Acetyl-alpha-D-hexosamine;N-Acetyl-alpha-D-galactosamine C13719;C00357;C04256;C04257;C04501;C06376;C18055;C18060
M324T477 10.389759642346 1.47320035905667e-05 0.00216450216450216 0.000160820952845211 0.00565386624040257 1 1 1 1.48316027494321 Sc:Vv 0.468135187623691 0.2466421087037 up 6613 M324T477 324.001329516742 323.994406591903 324.002980234182 477.1865 473.575 484.726 16 16 6668 7273.25473022461 2982.16844304403 4734.20849990845 1588.30422222222 5088.77611110521 1843.975 14824.1793488372 16029.848 23607.9577586207 25015.8296216216 26244.9836 28617.7147826087 43529.1205675675 7795.43366666664 4985.21021850586 3849.74670410156 2962.24672267748 4382.6522265625 3279.64979736328 6507.29965209961 57055.9813055555 61715.860548387 20895.6648965518 23390.4180588235 13968.1956521739 27638.2742307693 [528][M+4]2+ 120 1 150 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M324T478 75.7198939351551 9.03592092195859e-06 0.00216450216450216 0.000117257530109787 0.00565386624040257 1 1 1 2.0026723615122 Sc:Vv 0.388857287489678 1.31298517255883e-08 up 6605 M324T478 323.502015908763 323.500194564485 323.503151966215 478.323 463.294 490.525 21 18 11285 551.001854306176 298.259432705966 166.67138671875 921.481199999998 1116.36532738095 2175.35083333332 23426.934 29074.5908421053 41924.4665357142 43421.96592 42800.1621428572 49068.7748571428 55846.9246956522 12605.9386363636 2097.8675 0 246.99296875 1492.55306666667 490.015502929688 618.669091266135 102266.35567647 110004.643928572 30663.7542857144 55679.096851852 24303.253 50849.0630769232 [528][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M324T484 3.28486035649539 1.71832288891565e-06 0.00216450216450216 4.06485356237047e-05 0.00565386624040257 1 1 1 1.02554553097625 Sc:Vv 0.211549357801672 0.139359998703948 up 6634 M324T484 324.127709944223 324.125886177956 324.128502185776 483.682 478.737 490.629 14 14 4317 3251.93632238051 1970.41578292847 2939.946 2777.95197486877 3217.83694098977 3335.52885945638 5878.85029411763 4469.11342486213 5557.86913043477 3591.68 4262.0785 3859.48450000001 3013.01488235295 4096.06238888889 1691.82262335883 1921.00835842556 1669.84930013021 1697.75123506434 1307.19113498264 3018.55037434896 14272.5757894737 11369.0011875 7730.05089473685 14663.0815714285 8703.27157894737 12972.5349444445 131 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 CI C19210
M325T216 22.3635303932803 8.68793620620753e-05 0.00216450216450216 0.000533668056302936 0.00565386624040257 1 1 1 1.67751840385506 Sc:Vv 0.141466957777052 0.0295494989972389 up 6679 M325T216 325.138963918442 325.137751160892 325.141874024808 215.977 211.744 234.321 24 22 56812 5601.36770907315 4355.67092618075 10797.8733333334 5078.18666666666 3695.69328227796 6374.86213636364 49365.3175714286 48334.9373750001 54181.1566666667 67516.5672727272 64527.138 52445.399047619 48789.7878 55739.0185714285 17326.8966666667 5924.503 7046.65 9221.14999999999 1768.09195963542 6707.56444444445 43028.924 51059.6104347826 159541.4025 347151.691136363 131152.155737705 155178.946764706 [542][M]+ [M+H]+ 324.137 154 16 331 TRUE FALSE 0 0 1 0 - - - - - - 1 nordihydroguaiaretate CPD-7661 6 Arnebinone;Nordihydroguaiaretic;3,3'-Dihydroxyhexestrol;Enterodiol;Prosolanapyrone;(-)-Solanapyrone C10302;C10719;C14243;C18166;C19934;C20201
M325T260_2 0.256549723312759 2.47588085130617e-06 0.00216450216450216 5.15202321571799e-05 0.00565386624040257 1 1 1 1.20225569079742 Sc:Vv 0.318269492229325 0.226196582655023 down 6678 M325T260_2 325.112531270888 325.111566218399 325.114076488671 259.833 251.033 263.27 27 26 12456 119038.318468085 65682.7454545454 109031.545621622 59023.2446666665 90086.6633571428 72444.8664210527 74487.0518249999 55349.6260816327 44935.025625 62087.2553170732 26493.9420000001 45911.6853846154 71786.836637931 80767.7559178082 55203.8499999999 44420.5237 41657.7856363637 65486.3128043478 32824.02205 103025.151428571 44845.8413599999 60415.3752 31234.7236363636 45890.1558275862 61901.5027321429 40192.3574615385 [M+H-H20]+ 342.114 42 3 8 TRUE TRUE 1 score{0.8547}adduct{(M+H-H2O)+}name{Sucrose}labid{S0033} 1 score{0.8435}adduct{(M+H-H2O)+}name{Sucrose}labid{S0033} 1 1 Sucrose HMDB00258 Organooxygen compounds C00089 57-50-1 5988 14 galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 36 Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336
M325T276 0.0316730439051898 0.000103057220779625 0.00216450216450216 0.000602807833187089 0.00565386624040257 1 1 1 2.01236560802077 Sc:Vv 0.931050683204145 0.129777098465412 down 6654 M325T276 324.584442456955 324.582167586899 324.586351811132 275.896 273.642 277.128 14 14 4444 5558.64533333333 4213.30769999998 7852.61814285714 6935.72908935547 11573.9214545454 8838.96121428571 2389.74636363637 1933.9037808505 1928.15817871094 2865.735 2185.60000000002 4191.12700000001 7723.52083333333 13860.0919090908 9126.11399999996 7043.05125000004 2838.43800000001 4218.8346862793 3539.44269816081 10208.3677142857 1508.64599304199 446.878512573242 0 1341.72775268555 196.427407004616 385.158782958984 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M325T34 8.02235749492112 8.46833732711653e-05 0.00216450216450216 0.000523736149157859 0.00565386624040257 1 1 1 1.50737809317913 Sc:Vv 0.257865703388248 6.304135204661e-09 up 6690 M325T34 325.21564904807 325.21322711872 325.226490310594 33.766 29.347 42.09 21 20 9700 5663.28176470588 6439.50439853668 9375.58178879664 2921.85 2411.55 8156.4918120011 6919.092 6106.92188571429 6329.59591304348 5847.30473684211 8744.50922857143 10673.2115745544 5214.29384615385 6550.62 5520.28533333333 7597.84219047619 2634.45356521739 8588.31328262329 3090.40285714286 9601.20508670807 21642.9930625 32260.1675555556 31085.552631579 9723.46274418605 21042.1563636364 21936.18 [M+Na]+ 302.224 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 14 dehydroabietadiene-diol;abieta-7,13-diene-18-oate;levopimaric acid;oryzalexin B;palustric acid;oryzalexin A;isopimaric acid;icosapentaenoate;3β-hydroxy-12,15-cassadiene-11-one;9β-stemod-13(17)-en-19-oate;ent-kaur-16-en-19-oate;neoabietic acid;(-)-9β-pimara-7,15-dien-19-oate;kauralexin B1 CPD-8723;CPD-8694;CPD-8708;CPD-16613;CPD-8717;CPD-7093;CPD-8729;5Z8Z11Z14Z17Z-EICOSAPENTAENOATE;CPD-16675;CPD-16681;CPD1F-132;CPD-8712;CPD-13923;CPD-13542 28 Abietate;(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic;Methyltestosterone;Isopimaric;Oryzalexin;(+)-Pimaric;Kaur-16-en-18-oic;Levopimaric;Neoabietic;Palustric;(5Z,7E,9E,14Z,17Z)-Eicosapentaenoic;Mibolerone;Stenbolone;17beta-Hydroxy-7alpha-methylandrost-4-en-3-one;17beta-Hydroxy-6beta-methylandrost-4-en-3-one;17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one;1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1-phenanthrenemethanol;17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde;2alpha-Methyl-5alpha-androstane-3,17-dione;17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one;17beta-Hydroxy-6alpha-methylandrost-4-en-3-one;19-Nor-5alpha-pregnane-3,20-dione;17beta-Hydroxy-2alpha,17-dimethylestr-4-en-3-one;17abeta-Hydroxy-D-homoandrost-4-en-3-one;17beta-Hydroxy-4-methylandrost-4-en-3-one;17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one;9beta-Pimara-7,15-dien-19-oate;syn-Stemoden-19-oate C06087;C06428;C07198;C09118;C09148;C09159;C11874;C11888;C11889;C12077;C12083;C14255;C14490;C14588;C14890;C15003;C15008;C15017;C15036;C15070;C15184;C15188;C15259;C15318;C15412;C15460;C20149;C20208
M325T373 15.0512261749896 1.56368677213512e-05 0.00216450216450216 0.000166524142934716 0.00565386624040257 1 1 1 1.53236660146703 Sc:Vv 0.177275041659579 0.170182106034729 up 6677 M325T373 325.112192245131 325.111432142798 325.113086182098 372.641 369.522 378.254 25 25 159805 59544.5130434784 36918.2857142857 63338.022 41140.1422001765 38930.6429166666 29384.4786538462 724975.807866666 449304.447666665 491203.595841463 441611.127272727 468631.980000001 438085.845652173 537200.305342105 445037.034545454 30577.8337037037 33046.3772424243 45666.8022222222 50935.9835294118 31721.4094210526 60792.3346363636 526087.751090911 311125.581818183 819411.68211628 1303420.9 955403.751724136 1039811.409 [541][M]+ [M+H-H20]+ 342.116 3 19 30 TRUE FALSE 8 score{0.9857}adduct{(M+H-H2O)+}name{Sucrose}labid{S0033};score{0.9616}adduct{(M+H-H2O)+}name{D-Maltose}labid{S0143};score{0.9362}adduct{(M+H-H2O)+}name{Cellobiose}labid{S0331};score{0.9339}adduct{(M+H-H2O)+}name{Trehalose}labid{S0313};score{0.9293}adduct{(M+H-H2O)+}name{Isomaltose}labid{S0341};score{0.8996}adduct{(M+H-H2O)+}name{3.alpha.-Mannobiose}labid{n01632};score{0.8811}adduct{(M+H-H2O)+}name{4-O-.beta.-Galactopyranosyl-D-mannopyranose}labid{n01620};score{0.8156}adduct{(M+H-H2O)+}name{D-(+)-Melibiose}labid{S0303} 7 score{0.9526}adduct{(M+H-H2O)+}name{Sucrose}labid{S0033};score{0.9125}adduct{(M+H-H2O)+}name{Cellobiose}labid{S0331};score{0.9084}adduct{(M+H-H2O)+}name{Isomaltose}labid{S0341};score{0.9071}adduct{(M+H-H2O)+}name{D-Maltose}labid{S0143};score{0.9025}adduct{(M+H-H2O)+}name{Trehalose}labid{S0313};score{0.8904}adduct{(M+H-H2O)+}name{3.alpha.-Mannobiose}labid{n01632};score{0.872}adduct{(M+H-H2O)+}name{4-O-.beta.-Galactopyranosyl-D-mannopyranose}labid{n01620} 1 8 Sucrose;D-Maltose;Cellobiose;Trehalose;Isomaltose;3.alpha.-Mannobiose;4-O-.beta.-Galactopyranosyl-D-mannopyranose;D-(+)-Melibiose HMDB00258;HMDB00163;HMDB00055;HMDB00975;HMDB02923;-;-;HMDB00048 Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;-;-;Organooxygen compounds C00089;C00208;C06422;C01083;C00252;-;-;C05402 57-50-1;69-79-4;528-50-7;99-20-7;499-40-1;-;-;585-99-9 5988;10991489;10712;7427;439193;-;-;440658 1 (E)-1-(glycylcystein-S-yl)-5-(methylthio)-pentylhydroximate CPD-12394 4 Prazepam;Bis-D-fructose;D-Fructofuranose;Levofuraltadone C07366;C04333;C04420;C19267
M325T39 4.7937931415753 0.000983885276579759 0.00216450216450216 0.00327043799738429 0.00565386624040257 1 1 1 1.02070857517467 Sc:Vv 0.351439342740006 0.0887432490683311 up 6680 M325T39 325.142401992141 325.135426326148 325.143801415925 39.372 29.834 49.51 29 20 9545 2390.88 7958.77127777777 6837.45998904579 5678.04374143812 7608.52138943142 6723.1398762597 17418.2031818182 20862.6345238095 18418.2415555556 19489.9333333333 22469.9586363636 25239.4605909091 38591.8645531915 37549.7660506329 2684.8 1497.243 41679.611375 7831.63185119629 7805.99385452271 12148.1686956522 108541.55440708 50072.722125 110697.636102564 32622.7689230769 29479.4404285714 48142.2270588235 [M+CH3COO+2H]+ 264.108 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bluensidine C17967
M325T40 8.18548286946847 0.00139689997138488 0.00216450216450216 0.00429480987541108 0.00565386624040257 1 1 1 1.4131096693865 Sc:Vv 0.122359498230055 0.106501315556981 up 6674 M325T40 325.105935106092 325.100182077375 325.10810553453 39.792 25.124 47.671 29 23 23342 4827.42631578947 7362.04286687514 3550.14583333333 6164.39142093658 610.542 6795.19765271639 23493.4657826087 24243.0613333333 19374.4845 26650.7552173913 27529.1633333333 27337.4628333333 24697.0347826087 27537.4752 2147.58068571429 3253.9 21084.8396590909 1797.76285714286 4851.896 5747.45444444445 69111.2221739131 56411.6021052632 40768.8843125 100538.818666667 44458.6454117647 45271.9429411765 [M+H]+ 324.1 8 1 168 TRUE TRUE 3 score{0.9822}adduct{(M-H+2Na)+}name{Tyr-Val}labid{n01259};score{0.845}adduct{(M+H-H2O)+}name{3.alpha.-Mannobiose}labid{n01632};score{0.8284}adduct{(M+H-H2O)+}name{Isomaltose}labid{S0341} 0 1 3 Tyr-Val;3.alpha.-Mannobiose;Isomaltose -;-;HMDB02923 Organic acids and derivatives;-;Organooxygen compounds -;-;C00252 -;-;499-40-1 -;-;439193 0 - - 2 2,3-Dehydro-UWM6;Prazepam C18679;C07366
M325T426 7.33828848994206 0.000689936020930983 0.00216450216450216 0.00249663828811498 0.00565386624040257 1 1 1 1.3047137895833 Sc:Vv 0.0819303168729908 0.0267995779722086 up 6686 M325T426 325.167922386939 325.16685885457 325.168681928652 426.021 423.291 441.445 17 17 17771 4449.53249999999 5170.97860717773 5800.46578301324 4082.42072222223 4776.88736765008 4264.66167873806 21846.57525 20721.06225 19331.6205714286 17882.9028888889 16121.4075 18879.3751176471 20080.6541578947 19793.5799298246 4905.47243459601 2790.35181818182 5839.24841308594 5658.2666015625 4937.28693911904 4301.35264926487 22010.1235789474 23501.3024117648 76531.7837142856 42142.2587142858 89249.5784000001 62993.2559999999 [536][M+1]+ 20 9 45 TRUE TRUE 1 score{0.8112}adduct{(M+CH3COO+2H)+}name{Val-Phe}labid{n01164} 0 1 1 Val-Phe - Organic acids and derivatives C10497 - - 0 - - 1 Citalopram C07572
M325T477 8.96504632775094 0.000481010944594324 0.00216450216450216 0.00189138651357708 0.00565386624040257 1 1 1 1.50277669203119 Sc:Vv 0.493262545896767 0.0643073757032986 up 6664 M325T477 325.005745371101 325.003397565257 325.0148440019 477.294 460.633 486.639 17 15 2570 2333.44 3007.25381469727 1052.17155555556 3620.44162962962 7715.75406253699 13001.8115863222 8483.29166666666 10247.0126896552 16102.0035807292 8943.07016666665 11162.0042553192 20322.9675 7229.37216666669 3504.31822222222 6882.17070543444 4032.89949115954 3623.18280029297 5548.18325718471 4055.69351450602 8627.96795159417 7877.63405882355 26119.58 5632.9675714286 25908.6207078503 7960.67718749998 15141.3690638298 120 1 96 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 3-Iodo-L-tyrosine C02515
M325T478 11.7398982564227 0.000204485910951459 0.00216450216450216 0.000997568819525437 0.00565386624040257 1 1 1 1.54365886766247 Sc:Vv 0.743857484858926 0.185562387717889 up 6662 M325T478 324.963794490046 324.95817635614 324.968753803712 478.371 469.065 486.037 16 15 2570 1392.10363636364 2051.8460707231 470.311285714284 6737.61812956437 1522.737 1238.41799999999 1224.24811764706 4273.62600000001 5028.23571428571 10484.9534482759 10565.745 21909.7407457627 9163.13883333334 5474.78892592592 4278.18493652344 2992.79651641846 599.584999999999 4010.93557184393 2305.35791015625 1107.702 17450.9956609553 17951.194598654 10291.956861413 17364.1697952271 8149.83693794582 3086.04120000001 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Trichloroethanol C14869
M325T519 0.289130306305147 0.000631949401048017 0.00432900432900433 0.0023312924719553 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.0040568181213 Sc:Vv 0.143306481987339 0.131740493447837 down 6689 M325T519 325.206114711324 325.204793062489 325.21671559727 519.4095 513.965 527.789 22 21 4443 11993.1641666667 7989.46130769232 10234.8808888889 4612.34795 10426.3765970866 9352.44303030301 7822.41839999999 7495.80399999996 7380.32727272724 7365.27062499997 9572.63555813955 7884.58130000002 10083.5058333333 6851.82352941178 14179.7559565218 12147.2251923077 9011.56347826082 25579.7456086956 11103.7341724138 16065.4910967742 7255.81710526317 3187.82124087685 3322.18318256579 2794.13232421875 3290.61260695684 1344.91499999999 [537][M+1]+ 91 5 58 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Lividamine C21255
M326T218 7.94089570759158 0.000179062111374129 0.00216450216450216 0.000902758680714252 0.00565386624040257 1 1 1 1.37686591368736 Sc:Vv 0.142075752162845 0.0825285710119101 up 6716 M326T218 326.142234089113 326.141172182889 326.143653458154 217.549 213.47 222.661 15 15 10462 3096.10812169855 4999.18405983665 3989.31607887962 1782.5187171936 1945.20073699951 2530.82551655016 10639.87925 9488.2035 13028.1225 13933.8991111111 13000.767 10374.0138947369 11101.26815 11802.3780952381 5582.43137037037 2099.61928710937 2628.78347015381 2927.74678521407 1365.96156529018 5051.93358793713 12142.8129565217 13017.615 29860.3458333333 64942.796521739 29359.0453333333 28427.7442424242 [542][M+1]+ 154 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M326T280 0.137114028576944 0.000295332398593732 0.00216450216450216 0.00130829804456161 0.00565386624040257 1 1 1 1.47130607382998 Sc:Vv 0.298723426036164 0.209939139064827 down 6695 M326T280 325.594046803639 325.589555062871 325.596516069719 279.965 259.116 282.631 21 20 4443 12010.2110370371 9437.80366666663 11469.0752845177 9231.81800000001 8559.54000000002 7481.86922727271 9956.63333333331 9221.06848275862 7542.75946666665 6653.64466666666 3712.28000000001 6306.42666666667 4416.38642857145 7687.05932617188 7759.48916666669 7231.46571428568 9257.05951999999 9811.39021428576 4282.39875 9907.07560000004 2820.77516666667 1091.79549991383 1240.85500000001 1350.58183458116 0 776.235286458333 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M326T307 11.058523164528 0.000119235801586282 0.00216450216450216 0.000670423395145822 0.00565386624040257 1 1 1 1.65698260613877 Sc:Vv 0.373988005720591 2.42990361377336e-08 up 6702 M326T307 326.062315336887 326.053748919996 326.065817135252 306.924 296.063 322.434 26 22 49704 8314.36411764709 10551.8813043478 10339.5721579159 2331.66881818182 19247.6573181818 14366.6066621479 25743.3210000001 30781.6959999999 40700.009030303 38137.4788421053 43304.5479999998 43193.889375 39155.35 75225.6555555556 7425.50769230773 16773.0721094468 14835.1354980469 15925.790631579 14081.5572333333 27076.28 67634.8419999998 166434.867 168262.428 185928.905555555 192985.87 186720.305263158 [M+H]+ 325.053 35 3 212 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M326T31_1 25.3143786075073 4.74853815071593e-09 0.00216450216450216 1.32925150090398e-06 0.00565386624040257 1 1 1 1.82261863242723 Sc:Vv 0.127834704082314 0.0722123977756306 up 6710 M326T31_1 326.112394641046 326.107988244664 326.117285650597 30.8925 28.674 43.209 24 15 12769 1167.4833984375 1533.21777777778 976.970411300659 704.95705304827 787.223022167499 1042.7167224884 8816.368375 7165.9 7915.00233333333 6661.34625000001 7696.26666666666 7811.274375 8837.6539375 9569.14266666666 2734.46111917496 798.655003411429 654.698160716466 1007.1570078986 1359.1169366103 912.39716557094 27184.9377777778 36679.12675 56498.357 41689.153125 46117.4755555556 41824.6768421053 [M+K]+ 287.152 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 4'-O, N-dimethylnorbelladine;galanthamine CPD-19450;CPD-19430 6 Etodolac;Ritodrine;Galanthamine;Mesembrenone;Dihydromorphine;Zephyramine C06991;C07239;C08526;C09223;C11782;C12195
M326T313 0.0268105448652435 1.00383677958408e-06 0.00216450216450216 2.81673246242721e-05 0.00565386624040257 1 1 1 2.04846427858662 Sc:Vv 0.760054852851791 1.57179318495689e-07 down 6694 M326T313 325.538859864902 325.527749668263 325.540251374647 313.3865 308.699 316.826 20 20 16160 17711.76 15838.8603333333 13527.15 11792.619 26140.48816 12772.4065714286 29448.5461111111 36676.5492 17268.9916875 7429.24320000003 3717.65555555558 15532.7714285715 14596.447826087 1527.19756208147 10856.1263333333 10937.8193846153 25800.1447058823 12919.0399285714 29323.0978823529 13565.3426666667 1917.243 1099.94998168945 401.266453334263 1400.28458077567 201.486149379185 372.87752859933 [M+Na]+ 302.551 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M326T314 0.182440952210237 5.26870394879399e-05 0.00216450216450216 0.000378863316978415 0.00565386624040257 1 1 1 1.34896890482623 Sc:Vv 0.566546343906524 0.224273511121805 down 6701 M326T314 326.036659729833 326.031197022838 326.043056250618 313.518 297.252 319.957 22 19 5269 11665.764 5675.28714285721 14368.8998020717 5778.45839999998 8659.91036363639 18587.4883333333 25183.457 11815.377375 10758.3737931035 10191.8975372314 3311.65333333332 9863.42 16015.0503678755 5179.02453846155 16765.5883636364 21388.2980869838 13727.7631578947 17582.1369230769 9599.68411538462 13975.9610373757 6163.57575 9581.36023966471 2259.40944444443 5674.73600000002 4646.15588235295 4308.9024 [M+H-H20]+ 343.053 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M326T373 6.24801790752726 0.000110912320453467 0.00216450216450216 0.000635475707393475 0.00565386624040257 1 1 1 1.24762190625545 Sc:Vv 0.107894061626972 4.60913958039725e-09 up 6709 M326T373 326.115723195894 326.115090819908 326.118159878455 373.377 370.231 379.484 21 21 22897 13856.8269230769 14679.8253901555 10380.7016923077 10358.4234146342 28395.9719848633 7247.64029032258 88501.1202727272 68215.6813333331 63628.8304761905 67065.3547826086 66131.1296904762 68171.5929999999 65769.2286363637 76209.1770588235 12797.197740226 11573.4298150199 7753.42063636364 9053.71671428574 18219.6119515555 13746.2668095239 77529.1782413793 47616.0508695653 106261.234826087 233854.2599375 131230.453913044 140318.64 [541][M+1]+ 3 3 93 FALSE TRUE 0 0 1 0 - - - - - - 2 4'-O, N-dimethylnorbelladine;galanthamine CPD-19450;CPD-19430 7 Etodolac;Ritodrine;Galanthamine;Mesembrenone;Dihydromorphine;Zephyramine;Alprazolam C06991;C07239;C08526;C09223;C11782;C12195;C06817
M326T39 5.11627384886316 0.00226861598682542 0.00216450216450216 0.00630099649352859 0.00565386624040257 1 1 1 1.3274332523283 Sc:Vv 0.431500559249175 0.123105722315745 up 6715 M326T39 326.145997074758 326.1361929238 326.149751475772 38.9185 30.292 56.985 26 21 4443 1261.98 8047.35458034939 8408.50451111071 8030.38702517748 1136.95416666667 7146.1753200408 12475.3573913043 11923.897983871 11526.9085263158 16397.8390333333 23147.3749306931 6755.86333333333 6128.04705882353 12662.5952702703 4878.16628571429 10388.7261468172 11439.352 1631.43375 1996.39090909091 2821.40124137931 19181.3004545455 21740.7290909091 22301.63628 21555.6444 30821.6661315789 18396.8270588235 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N(6)-[(Indol-3-yl)acetyl]-L-lysine C04211
M326T481 4.23884643379581 0.00128537798295875 0.00432900432900433 0.00403529744877063 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.02305741949225 Sc:Vv 0.261633336459643 0.102560402040481 up 6699 M326T481 325.991737385965 325.987352669726 325.992726001489 480.573 476.061 486.066 15 15 1893 3913.96283922697 866.657072368421 1898.97397011205 1477.539 3081.95793999566 1697.17846153846 5268.21373913044 8108.02731818182 8336.53617391307 8356.49099999998 9669.94300000001 8329.54514285713 6879.01863157895 3852.24364013672 1998.86059570312 1055.79327392578 1039.25501505534 1749.60775604248 895.218214285715 2297.72586350214 10800.5831578948 11460.2387142857 2871.46461538461 6462.85705566406 2109.68181818182 7816.49188888888 [M+Na]+ 303.006 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 M1;Myclozolin C14206;C18921
M326T482 0.33655689424984 0.000177187770075702 0.00216450216450216 0.000897336519251792 0.00565386624040257 1 1 1 1.00090060331079 Sc:Vv 0.202854202276287 0.0537341518090322 down 6717 M326T482 326.17053333702 326.164920621691 326.175090720307 481.6035 460.633 486.379 24 23 2873 25037.9922105263 13498.3420434782 22821.6734390244 15628.195375 14011.5373125 11944.9168421053 11079.0504 10660.7725 12872.8343333334 13679.6918275862 12014.76 10950.3356842105 11330.4672727273 17574.4734814815 14114.136 17546.540625 21748.5698857143 13113.258952381 12012.3817241379 16459.4037096774 9739.4111328125 5005.00860000001 5795.70799999997 15139.8545116279 8341.33181423611 8781.09833649666 [M+CH3CN+H]+ 284.136 131 1 42 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Promazine;Promethazine C07379;C07404
M327T28 0.208295178192343 6.8143927688735e-07 0.00216450216450216 2.14790390840873e-05 0.00565386624040257 1 1 1 1.24971022982085 Sc:Vv 0.363046911675768 0.206408751082422 down 6736 M327T28 326.965339314076 326.960693903189 326.967225115541 28.0765 25.687 40.35 20 18 3029 7640.56589473684 4335.92047058823 10568.0586666667 6117.65 6927.92514285714 7991.99210526316 3127.95305263158 2380.0635625 2267.52007407407 2818.60244464874 4062.38484764099 2789.283 3976.11154285714 5783.08246153846 6090.4305 9460.95396226415 5935.677 8333.75855172414 5533.77338888889 7259.67866666667 3224.68552478991 2559.39909405179 2452.48019007633 3287.744 3365.33538182576 2633.74483633041 [M+Na]+ 303.984 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M327T364 0.131488038046021 0.000490680733736325 0.00216450216450216 0.00191850129249683 0.00565386624040257 1 1 1 1.32601878034234 Sc:Vv 0.309160799372985 0.262630480139731 down 6742 M327T364 327.044533940764 327.03539064971 327.047812116251 363.861 346.98 371.796 27 23 8961 8905.84545454541 17353.3361290323 40952.9311764705 8363.33468211781 7560.35294117648 9708.86399509596 10883.4654666667 4437.25169230772 9071.2236521739 11442.6107142857 8914.78954545453 10994.1051724138 8783.42272972973 14701.6663414634 18049.6385 20288.2503953489 10867.7927272727 18237.6763157895 5317.20388095238 9297.54787499999 3920.62499999997 1015.58799999999 4277.54658333331 4289.17618461277 5328.07557142859 2515.47083333334 [M+Na]+ 304.055 70 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M327T41 4.33592814560652 0.000100181001782029 0.00216450216450216 0.000592170959251541 0.00565386624040257 1 1 1 1.19020354231619 Sc:Vv 0.217562195688664 2.13759468686081e-08 up 6748 M327T41 327.085306625687 327.083851301491 327.086779451177 41.0925 30.632 44.786 16 14 9067 12941.0387490012 11318.8202575684 11502.0918095907 11737.6551497086 9832.01176507132 14528.7224379453 28016.3535487805 18532.8449090909 14200.3528421053 17847.1688888889 19781.3973913043 16657.9833 17232.8385714286 14448.9652941177 8721.6588812934 8866.26863765717 22021.7659859035 11696.1442244848 7980.31932797639 17069.7574302355 52598.7645652174 51006.3698333333 36663.4882222222 88767.2079259259 82122.2028933333 38810.0011764706 10 1 242 TRUE FALSE 1 score{0.8416}adduct{(2M+Na)+}name{Resorcinol, 2-acetyl-}labid{n00405} 0 1 1 Resorcinol, 2-acetyl- - - - - - 0 - - 10 Miraxanthin-II;Jacareubin;Ophiopogonone;Dihydrosterigmatocystin;beta-Cotonefuran;6-Methoxy-alpha-pyrufuran;(S)-Chiral;(S)-Hemiketal;Dihydrokalafungin;Griseophenone C08555;C10074;C17471;C20445;C08740;C08761;C18354;C18356;C18360;C18836
M327T459 252.440241434677 3.99575892211001e-06 0.00216450216450216 6.97005009603077e-05 0.00565386624040257 1 1 1 2.37617481720161 Sc:Vv 0.588787114403232 1.26106564423903e-07 up 6739 M327T459 326.994453081286 326.994019850333 326.995138103925 458.695 447.756 466.939 13 13 121158 2767.296875 3129.56380208333 2422.5843971654 2954.19792344835 2479.95329686215 2742.07092823702 1945.21266666667 193205.615478261 174178.484 150996.34 145700.962736842 104574.739764706 40811.0446956521 84019.2941176471 3460.53973388672 2274.04959644991 2641.76763916016 2228.9582824707 1991.43016899957 3018.02869873047 415873.880526316 572066.290235296 244668.070000001 490650.7852 130744.66 232030.72 [544][M]+ [M+K]+ 288.038 80 1 84 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M327T509 5.48617433709521 3.8963830182513e-06 0.00216450216450216 6.84750002176091e-05 0.00565386624040257 1 1 1 1.29048403217927 Sc:Vv 0.181909462873946 0.0223527626197785 up 6737 M327T509 326.971298882463 326.964123711876 326.97308466571 509.1305 503.785 522.309 16 15 7516 3955.45922512478 2979.6002568784 2570.79262500001 2237.09384536743 2685.771900177 2389.01428571428 15096.8425555556 16004.7214999999 14358.5396666666 11885.9176470589 13810.7858823529 10458.07 8864.55937957764 14183.905882353 2224.55481818181 1622.03692307693 2173.212 3657.14111809981 4036.9535446167 3927.55963897705 13825.7346428572 10662.3276443481 18895.9821538462 9744.86736624581 23173.8966666667 23214.863032258 90 1 84 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Butonate C18967
M327T514 0.108789140437402 0.000937855502436703 0.00216450216450216 0.00316251367735438 0.00565386624040257 1 1 1 1.38754603472713 Sc:Vv 0.462480632935361 0.130917261498071 down 6757 M327T514 327.144375439245 327.140026992435 327.14726404269 514.414 510.267 519.327 16 16 3417 13109.5449090909 8891.05209523813 2294.26971428573 23660.9464285713 14671.3442857142 17160.265862069 10458.898 5911.59058902138 5738.38505284926 2296.90175 2367.53999999998 6601.92 8727.94874285712 5201.02729797363 2724.08925 4695.39874999998 13725.7544444444 7649.29451370239 1536.38105263158 5615.07374999997 5259.08957088695 3623.89142204733 3495.81018784467 4934.42664337158 3548.62937164307 3988.0927734375 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cocaine CPD-9776 4 Hinokitiol;Procaterol;Balfourodinium;Evadol C15451;C13235;C10648;C15360
M327T713 4.67743825770158 8.76085976820256e-05 0.00216450216450216 0.00053702517359102 0.00565386624040257 1 1 1 1.26450535965366 Sc:Vv 0.264106575084604 5.68311330629896e-09 up 6730 M327T713 326.89837940707 326.897645663625 326.899768964665 713.087 704.176 719.555 39 21 598 921.468799999999 1360.95970370372 1527.0091 1696.43321739131 1061.82252502441 736.25258333333 1159.20152941177 1152.61387500001 1113.56639999998 1229.91352941176 1742.42763636365 1588.86504761903 686.985142857141 1384.134 541.052805582682 796.465399999999 580.199357096354 529.102584838867 521.34225284352 692.875714285704 1953.57818181818 2087.7933 2568.06290322583 3064.86064285713 1274.53491666665 6097.74299999997 212 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M328T316 0.218702511557681 0.000362010274545804 0.00216450216450216 0.0015260504832682 0.00565386624040257 1 1 1 1.19553404486936 Sc:Vv 0.405104310581814 0.0328963251671939 down 6780 M328T316 328.138196676485 328.137057447781 328.139696685389 316.065 312.602 322.883 26 25 98385 93341.1320000002 84603.2470666666 156340.585 317148.438947369 132228.121052632 190890.73955 57977.3254736843 59203.3011428572 101923.5074 133463.171 145989.77085 60867.5682000001 61044.2154054054 99157.1250000002 34242.2000000001 37941.5866111111 40700.1628000001 72598.2647222222 52291.5152999999 93572.0015999998 30395.2127883014 33174.6188823529 25182.1170000001 21495.5171538461 55582 46548.244 [M+H]+ 327.128 36 7 558 TRUE FALSE 1 score{0.9657}adduct{M+}name{Phe-Tyr}labid{n01530} 0 1 1 Phe-Tyr - Organic acids and derivatives - - - 0 - - 0 - -
M328T39_1 7.36204715014178 2.69408959189738e-08 0.00216450216450216 3.301728319126e-06 0.00565386624040257 1 1 1 1.36485993457404 Sc:Vv 0.0411631209469986 2.68267156771272e-08 up 6778 M328T39_1 328.127385926337 328.118907186135 328.128981812674 39.0075 29.254 44.106 30 22 12963 2882.858 3872.841 4770.49118499756 3042.76970588235 4701.68491690499 3675.7442 14375.77925 15038.2997058824 14717.45275 13544.105625 13133.6125789474 14000.740875 14438.0304 14242.18125 8422.43129368832 4658.08777358491 5666.17212295532 1546.23 1102.80545454545 3087.26181818182 36245.22 42118.7232941177 32719.708 49056.0574166667 46594.9611111111 31097.4393333333 [M+CH3CN+Na]+ 264.108 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bluensidine C17967
M328T459 63.3456604121697 1.82337095497097e-05 0.00216450216450216 0.000183573076168702 0.00565386624040257 1 1 1 2.12478466443658 Sc:Vv 0.60923918769243 5.5556919707728e-08 up 6771 M328T459 327.996531594503 327.993093596633 327.997417944914 459.063 447.756 477.649 13 13 10602 1091.17881685145 1173.62954711914 801.392377068015 1039.18536556468 1538.09065585666 1141.91183662415 1522.22823529412 16669.5554347826 15381.5165454546 12356.89 11986.437625 7327.35188888888 2365.50524698893 6550.80999999999 1482.68865966797 1215.17455673218 937.407130434781 1009.23915189855 862.728889016544 1262.99036287007 33981.2809230769 46277.2432941178 20619.204375 36184.218 10726.1214 16470.650909091 [544][M+1]+ 80 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Isoimide;Imide C10971;C10972
M328T509 4.15953602237327 0.000206526355653701 0.00216450216450216 0.00100460503244541 0.00565386624040257 1 1 1 1.10933464497666 Sc:Vv 0.252326152253597 0.169278585241159 up 6769 M328T509 327.957188111181 327.953181426464 327.963833917799 508.923 501.97 513.735 13 13 2755 1821.7256 1863.23287831182 1264.55657693614 660.484184713925 749.182268928079 1418.61390909091 5601.49558823534 10179.7342105264 7964.63799999998 7420.94686666668 7992.10195414225 6082.10726086959 5183.55018525965 4892.63718749997 3542.88544256037 7085.09091525608 2437.52578735352 1478.5161336263 1700.03918457031 1852.7442741394 3017.15272727272 4657.21666666666 5564.28205263157 4235.84055999999 6679.68000000005 7940.30000000002 [M+CH3CN+Na]+ 263.946 [M+CH3CN+H]+ 285.928 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M329T139 0.013872632772069 9.7413597367518e-10 0.00216450216450216 5.20587120113595e-07 0.00565386624040257 1 1 1 2.22749958268057 Sc:Vv 0.830687057161148 0.138848556277665 down 6799 M329T139 329.038215152963 329.029864333641 329.040508267327 138.919 126.96 151.062 19 17 3759 30309.1084594594 20194.1094324324 16023.211025641 35756.1370638298 43530.2 43318.1515211268 6158.1524516129 5613.55252434226 3622.70428571429 5040.70513513514 3075.778125 10269.8744827586 21808.7624347826 22560.6049113924 10553.6829009056 1369.44863636364 5025.64985470655 28195.7984 14980.8102888889 5603.715 3058.04248207494 1486.46295776367 2109.54680205554 3570.23385150616 1925.42003173828 3031.3408782959 13 3 75 TRUE FALSE 1 score{0.9914}adduct{(M-H+2K)+}name{Phe-Ser}labid{n01091} 0 1 1 Phe-Ser - Organic acids and derivatives C03068 - - 0 - - 3 Fluorodifen;Phenyl;4-(beta-D-Ribofuranosyl)phenol C11064;C20726;C21107
M329T194 6.52044444791539 0.0101323276222184 0.00432900432900433 0.0210061322261367 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.06342020213665 Sc:Vv 0.272951979640371 0.281069800550615 up 6814 M329T194 329.147509696873 329.136986841147 329.149532162449 194.0495 185.613 211.174 14 13 4443 4572.05647058823 1807.29333333333 4374.18871427837 5436.2685 3612.08818750001 2631.95333333334 7883.23035294116 8271.53941631317 8186.33366190592 2578.84200000002 8897.20257759094 8736.43239498138 7619.79113115583 8085.40229797363 4010.47454833984 3264.09606933594 3982.04121212121 973.423636363638 2252.4758605957 3812.92307692308 7515.26666666668 20342.0271240234 28162.1211428572 13289.2346242269 114272.164666667 27669.9426666666 76 2 115 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Actinodaphnine;Cularicine;Acronidine C09322;C09398;C10629
M329T308 0.204540566506812 0.00133145836207788 0.00216450216450216 0.00414784206755424 0.00565386624040257 1 1 1 1.20114972303579 Sc:Vv 0.478600831478635 1.49388432799332e-08 down 6801 M329T308 329.04583463312 329.038718485506 329.05144497597 307.914 302.751 323.518 25 23 35359 35731.0972222222 16820.6214814815 21323.9997777778 19570.66 31814.3012000001 15845.7750566271 73722.1142105261 68446.9640000001 41280.09525 30551.0137368421 24832.9694285715 43132.8150000001 50989.4661999999 10920.1519 90743.84235 191546.01803125 58032.1221052631 21380.45 48413.5816111111 23600.885 11544.1494117647 2837.30699999999 4678.04444444443 7086.03778255687 1533.43272727273 7896.76187294408 35 2 508 TRUE FALSE 1 score{0.9856}adduct{(M-H+2K)+}name{His-Pro}labid{n01092} 0 1 1 His-Pro - Organic acids and derivatives - - - 0 - - 3 Isoprothiolane;Chloroxuron;Flurochloridone C11112;C19075;C11100
M329T39 16.0336698616453 7.3553413193798e-05 0.00216450216450216 0.000473529607954828 0.00565386624040257 1 1 1 1.74212761561719 Sc:Vv 0.241042338089386 2.08037535545962e-08 up 6808 M329T39 329.101215983067 329.090487214918 329.103798003056 39.0265 29.342 44.786 32 22 46365 3118.6298 2927.5247368421 1344.42 1098.74733333333 13360.2166728973 3473.34428571429 16952.4270588235 34762.07 33242.8713043478 24169.9231052632 21937.2811764706 23839.248 22353.1411764706 21346.9452941177 3875.635 3862.6122 34180.7253774007 8916.74656677246 6300.37946573893 3749.87647058824 38011.38 50049.157875 82316.0625 71964.6 180774.664736842 70565.1716 8 1 58 TRUE TRUE 1 score{0.9996}adduct{(M+CH3COO+2H)+}name{Inosine}labid{S0032} 0 1 1 Inosine HMDB00195 Nucleosides, nucleotides, and analogues C00294 58-63-9 6021 9 9-demethylmunduserone;salvigenin;4-coumaroyl-4'-hydroxyphenyllactate;7-hydroxy-2',4',5'-trimethoxyisoflavone;hyperxanthone E;entacapone;2-naphthol glucoside;1-naphthol glucoside;trimethoprim CPD-9533;CPD-15477;CPD-6976;CPD-9532;CPD-14997;CPD-7662;CPD-13683;CPD-13686;CPD0-1581 12 Betagarin;6-Hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one;2-(4-Hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one;7-Hydroxy-2',4',5'-trimethoxyisoflavone;9-Demethylmunduserone;Ophiopogonanone;Cimifugin;3-Hydroxy-7,8-dimethoxy-6-isopropoxy-2-naphthoate;Trimethoprim;Benomyl;Pteleatine;Ribalinium C09479;C14985;C14986;C16188;C16189;C17475;C09000;C21323;C01965;C10896;C10734;C10735
M329T40_1 6.61570831130888 3.8068589506122e-06 0.00216450216450216 6.75492946316178e-05 0.00565386624040257 1 1 1 1.23049959596243 Sc:Vv 0.205153294855038 1.37057922191191e-07 up 6812 M329T40_1 329.137713642466 329.136168756939 329.140186432142 40.1295 30.051 54.153 30 25 48144 8079.5 9679.74117647059 6605.86142857143 9993.42752941177 8283.91037837838 17966.3952 78673.4962222222 59427.8561176471 61595.1730588235 77991.5643428571 72179.70364 78702.4534 101401.206037975 98701.2043170732 17173.304375 7535.84872231117 43322.9388888889 6284.76 2911.0136 19228.0538461538 138366.580647059 189408.553038461 130614.287647059 104107.349375 137453.642333333 120161.882117647 [M+Na]+ 306.152 10 1 341 TRUE FALSE 1 score{1}adduct{(2M+H)+}name{L-Fucose}labid{S0141} 0 1 1 L-Fucose HMDB00174 Organooxygen compounds C01019 2438-80-4 17106 1 D-nopaline CPD-308 0 - -
M329T421 0.136573658374343 8.32430298546564e-07 0.00216450216450216 2.4966538316357e-05 0.00565386624040257 1 1 1 1.50586151275575 Sc:Vv 0.357875329577966 0.258927054250376 down 6806 M329T421 329.081676753061 329.075438044437 329.084797431688 421.076 396.09 426.074 24 22 10594 25624.9842105263 22203.0697083333 20773.7838 40302.8105263156 33025.305 42635.8935365854 19503.5904 7521.98400000001 16384.6060384616 13451.6291 14324.9271666666 10841.5181818181 19101.4969444445 24929.3117368421 16696.762425 18910.336 19298.4826923077 11365.6768362863 8255.92129999998 11266.8296774194 5034.671875 5999.49037037037 9329.01340060764 8595.65302309783 12976.66 9966.53132120768 [M+K]+ 290.12 5 1 115 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Carbinoxamine;N-(L-Arginino)succinate C06871;C03406
M330T236 0.255999236766278 7.01363459723842e-05 0.00216450216450216 0.000459127516479577 0.00565386624040257 1 1 1 1.1366654296616 Sc:Vv 0.125651022961576 0.125144210066307 down 6852 M330T236 330.262914724963 330.261724924914 330.26507984395 236.2215 233.395 241.5 24 24 3823 7221.84266666667 8784.55125 13498.4963157895 11678.670625 10452.4871333333 18826.4117391304 10015.603 7456.92077777777 7941.08599999999 8709.84210526315 8749.78445454546 7817.90014285714 6522.3275 8846.3695909091 10082.9876388889 6586.90666666666 18249.1527272727 12072.3654545455 6663.96761904762 13862.0269565217 4936.74066666668 3143.03918457031 2795.46897888184 6395.00800000001 1932.25 3818.29363636364 [M+H-H20]+ 347.268 39 1 60 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M330T313 0.0921005056038407 0.000163204654901299 0.00216450216450216 0.000844855751278243 0.00565386624040257 1 1 1 1.51857587093627 Sc:Vv 0.545287238050967 1.86776167422815e-08 down 6835 M330T313 330.087070656034 330.079799145493 330.093514140003 312.569 302.751 320.588 22 20 6760 39180.4647906977 16027.5089655172 35073.9816825397 33027.949822998 30205.302754386 5403.8684444444 15399.512 8734.10000000002 10002.6478125 12844.4878085107 12386.8393333334 4982.37599999999 25797.2259521484 26380.4585909091 17720.2825 39275.6026820133 8617.61713043479 25536.9209771407 32873.6816818182 15616.495 27591.8401428223 6422.41600000003 9365.65272727276 27861.9552869295 7920.17777777779 10257.8914285714 [M+CH3COO+2H]+ 269.062 38 1 72 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile C14936
M330T36 49.9944814967342 5.57732141297657e-05 0.00216450216450216 0.000393505655922521 0.00565386624040257 1 1 1 1.82591715388118 Sc:Vv 0.0994508412997771 0.0844449251980935 up 6838 M330T36 330.108565076993 330.095897407791 330.109530160592 36.245 29.254 63.798 26 22 147902 6257.99166666667 3607.54352777778 7768.92083333333 4389.97625 5135.20705263158 7624.45426037437 94373.5066666667 76702.8495 71439.1355 75831.9939036369 86915.17736 83371.0331578947 84670.1118947369 91923.447368421 11433.3370066556 3306.983625 1138.10666666667 6096.50454545455 3650.49982050846 4394.34545454546 112630.4894 124548.638047619 775566.56775 378841.3983 534580.507 459334.089473684 60 3 427 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 7 Fluridone;Cusparine;Rutacridone;LY;C20915;Convolvine;Phyllalbine C18857;C10655;C10738;C15195;C20915;C10856;C10863
M330T376 0.131457488369968 6.67296405702332e-06 0.00216450216450216 9.6499432248983e-05 0.00565386624040257 1 1 1 1.47136206596405 Sc:Vv 0.285735575622733 2.97902288070736e-07 down 6842 M330T376 330.138762287233 330.137613226627 330.139393749798 375.985 372.425 378.552 15 15 11619 75344.0200000001 56532.5979428571 87913.1918000001 81175.7574296431 40873.8041666667 42363.8088571428 29493.9918 10142.9967999999 15266.8626842105 23290.8784165816 22558.8033333333 21195.1133333333 24433.7188637473 26177.3325847279 45983.6495 30884.7409090908 54960.78996 48806.6808695651 19224.3955714285 47301.0433747665 16980.2484283447 14961.0430159135 14453.0417979847 12310.0554199219 12731.605945934 13134.635405107 [M+Na]+ 307.149 3 6 140 TRUE FALSE 0 0 1 0 - - - - - - 1 lupinate CPD-669 0 - -
M330T379 0.235658564346935 0.000145855492565281 0.00216450216450216 0.000781240558583149 0.00565386624040257 1 1 1 1.12785203611522 Sc:Vv 0.241840600201471 0.239752138397467 down 6848 M330T379 330.201112692082 330.199874358627 330.202662775847 378.837 376.513 381.13 16 16 2426 11566.4246153846 6770.69087500002 15950.802051282 14840.1116470588 7507.69777777779 20815.2928245614 6589.09800000002 6502.43938095239 7463.5687146868 6719.33348955427 2810.57454545456 7185.3654333044 5437.71999999999 5605.62110909091 5730.6726 7874.94693414096 7566.28949999999 12247.2403846154 12760.3726764706 17688.4887272727 3119.63409541203 4883.34968962493 4650.30381944444 1861.27275138066 5229.88337053571 3342.42505108869 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Betaxolol;Amprotropine;Dihydrocapsaicin C06849;C11760;C16952
M330T399 0.191022248701728 0.00198430281803552 0.00216450216450216 0.00566386215868988 0.00565386624040257 1 1 1 1.31880404994999 Sc:Vv 0.208318754229406 0.156317396789679 down 6837 M330T399 330.102254393427 330.098794739963 330.103313351038 399.194 393.167 400.935 21 21 14583 77214.6489166668 68629.0312121211 117845.76 67486.9451935485 67309.0568484849 49200.3794285713 59243.8814545455 39967.8645483871 63031.4525 45962.5565624999 38364.9675600001 38110.54575 40524.5202758621 52351.1537236842 48883.1466666667 40304.4035483871 40951.593 104061.305263158 36675.3757096774 60701.11344 22874.7669492449 22584.5196759259 3236.64923076923 33674.6989496404 25407.1053049723 23329.7536115975 [M+NH4]+ 312.069 18 8 146 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Inosine-5'-carboxylate C03280
M330T40 3.01693771457582 0.0143400577194385 0.025974025974026 0.0280993431012397 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.0900091759675 Sc:Vv 0.120297440067513 0.121244665920005 up 6844 M330T40 330.142117393351 330.139030121619 330.14712846612 39.682 30.444 55.756 27 21 14574 45866.8004599179 7033.98936971029 3985.14085245902 11499.0328725927 1947.98181818182 4678.05 13162.5105 20446.8887368421 18212.2477333333 17745.478125 17712.4416 16801.1153333333 17579.5076470588 16299.4575 5689.41039130435 12815.3699003855 8274.14225 1616.20555555556 8126.87557781444 7439.18744186047 86816.3036740741 39214.80475 34990.466 43833.1683142857 61152.2930588235 27733.0269230769 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 lupinate;vicianose;primeverose;β-D-apiofuranosyl-(1->6)-D-glucose CPD-669;VICIANOSE;6-O-BETA-D-XYLOPYRANOSYL;CPD-9004 5 Vicianose;Arabino-galactose;6-O-beta-D-Xylopyranosyl-D-glucose;6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose;Flurprimidol C01625;C07285;C08245;C11535;C18465
M331T148 4.01727179010304 0.00420489857319753 0.00432900432900433 0.0102608950861526 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.09247336923701 Sc:Vv 0.140722772229241 0.116286135668397 up 6895 M331T148 331.153530339332 331.152608881668 331.15432697313 148.3515 126.332 159.366 28 25 32527 28920.6592941177 45766.9784 17071.8857142857 79249.0792 30788.0858945847 187124.04803125 172248.747891892 130819.3425 121510.19136 134289.12173913 165114.341558824 144679.622432433 128886.119666667 110925.518 25223.7864782609 11803.8468333333 49718.7825 9266.00542857142 7448.62105263158 70265.3618028169 388090.78974359 280825.245333333 317079.922 349545.548571428 294588.227283951 209084.611135135 [M+K]+ 292.189 67 16 288 TRUE FALSE 0 0 1 0 - - - - - - 1 octylglucoside CPD-7655 0 - -
M331T172 9.28798658365925 0.000109233134293294 0.00216450216450216 0.000628919666937442 0.00565386624040257 1 1 1 1.51534724608989 Sc:Vv 0.222051188903845 0.0533728181497557 up 6890 M331T172 331.153460782579 331.152463997242 331.154084577182 171.789 166.224 178.373 16 15 15100 25493.2655555556 6510.96163068499 7440.95808693215 8112.00293764861 4770.56098937988 15359.5517114004 47123.9300434782 42113.8381578948 56879.44275 63802.3962857143 76633.5432258065 61162.8949130435 48175.263 70623.7841875001 14895.7167555865 7769.30242598684 15561.552631579 7431.33415951936 2902.42259355025 10265.6282958984 100087.6944 93806.7342105263 138350.650538462 69443.096239957 113028.863454546 99030.4051818182 [M+H]+ 330.149 9 10 369 TRUE TRUE 0 0 1 0 - - - - - - 4 (+)-5-deoxystrigol;gibberellin A51-catabolite;gibberellin A7;gibberellin A5 CPD-14652;CPD-498;CPD-6975;CPD-15217 5 Podolide;Gibberellin;Gibberellin;Gibberellin;5-Deoxystrigol C09173;C11854;C11867;C11871;C18037
M331T232 12.3715063628102 0.0016408546639328 0.00216450216450216 0.00486668221086223 0.00565386624040257 1 1 1 1.40324310010198 Sc:Vv 0.287688625289995 0.274303460561368 up 6896 M331T232 331.15374133034 331.152396271787 331.165055124989 232.451 219.238 241.274 18 15 27835 3474.93049555239 1278.6978 5779.08268321644 3744.59499289773 4044.17782432155 4079.04199981689 18816.25455 17009.4143333333 23461.5122608695 20041.44252 12801.8199473684 20198.9475 10951.3793888889 26586.4174545455 8492.9394 3186.84615384615 4599.52334504969 2185.16583251953 4282.0125 3235.37381853376 129158.973047619 155551.82 12814.5233612061 29433.4521662394 15973.3964981806 48543.1727916666 [M+Na]+ 308.164 106 9 284 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Inulicin;Cinnamodial C09483;C09638
M331T259 17.8092839476243 2.2897471535851e-05 0.00216450216450216 0.000212012971204968 0.00565386624040257 1 1 1 1.55882961176784 Sc:Vv 1.36272632270049 0.207165712109586 up 6887 M331T259 331.11909137783 331.117544938137 331.129671812577 259.292 242.482 264.101 14 14 444558 37873.2518655528 15682.8884974888 26519.0521240234 7888.85315789475 35369.3481567383 38387.7876464844 15994.5826315789 18544.0598695652 13216.9701923077 15346.4171851852 95448.333094279 180914.085245768 16600.5565217391 7368.79857142858 215044.524393717 153672.114199829 14243.33125 7090.54168749998 42173.6639083862 1509651.82585907 44386.6108888889 19803.8773043477 16804.3065555556 21362.9698196411 19618.7470588235 9910.22117647059 [M+CH3CN+H]+ 289.091 42 1 223 TRUE TRUE 1 score{0.9946}adduct{(M+CH3CN+Na)+}name{Deoxyguanosine}labid{S0070} 0 1 1 Deoxyguanosine HMDB00085 Nucleosides, nucleotides, and analogues C00330 961-07-9 187790 0 - - 0 - -
M331T325 0.224929049167473 0.000548395949971965 0.00216450216450216 0.00209573358729383 0.00565386624040257 1 1 1 1.14104185428537 Sc:Vv 0.448607021636483 0.221334020659774 down 6863 M331T325 330.981210857889 330.974885923347 330.984572869867 324.831 319.957 334.357 23 23 4960 3707.73700000001 4090.62499999999 3559.82733333332 2835.26100000001 2046.38400000001 9413.60888671875 3250.57849999999 2235.23381818182 3936.78811111108 1894.61666666667 2757.06987499999 2084.44714285713 2925.60581250001 6027.46066623264 3407.4465 2052.92033333332 3800.51222222223 4360.52985365854 4572.81517241379 4095.73192307692 1267.30799999999 961.737692307688 2668.28292857143 3763.20530319214 3224.65000000002 2726.10000000001 [M+H-H20]+ 347.987 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M331T33 69.9413164806321 3.3046637531464e-09 0.00216450216450216 1.11008376416406e-06 0.00565386624040257 1 1 1 2.02986335634832 Sc:Vv 0.100922275492864 0.0341918050160584 up 6883 M331T33 331.11661154706 331.114919330687 331.128893830237 33.298 29.254 47.898 31 24 109634 5965.21906779661 3024.98107051849 3513.09525 5518.93578947368 4312.62222222222 1966.705 92502.37824 82435.8309473684 64861.9728333334 80175.0229411765 83243.4642105263 78557.7777777778 80790.1216 89818.7463157895 5015.72923076923 1974.05 7925.079375 4766.29507594638 1486.496 1784.6284 233766.464526316 246490.627190476 546568.52355 342871.802777778 431535.776666667 387283.176315789 [M+CH3CN+Na]+ 267.098 34 12 317 TRUE FALSE 0 0 1 0 - - - - - - 3 2-oxo-2'-deoxyadenosine;2'-deoxyguanosine;adenosine CPD-16020;DEOXYGUANOSINE;ADENOSINE 5 Neuraminic;Miserotoxin;Adenosine;Deoxyguanosine;Zidovudine C06469;C08507;C00212;C00330;C07210
M331T34 6.73596066820258 0.013767904374225 0.025974025974026 0.0271729480825522 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.02377047328201 Sc:Vv 0.740907741069431 0.0291112740632928 up 6902 M331T34 331.208445885754 331.199106782289 331.211788860423 34.0285 32.254 39.518 14 14 60651 9299.36260700226 2915.54375 2194.48984615385 9302.2431094521 1843.95 2575.95557142857 5498.47031578947 61765.7414185373 63614.7942262732 3756.00258333333 4470.33684210526 60959.9733730663 66812.3319365184 65717.9107620239 1837.0375 6434.3025 2943.822 3620.72516129032 3872.08181818182 4325.29521739131 174453.028630733 177946.154868868 95190.2803365808 99543.0290535821 6887.12727272727 47056.6823138069 [M+2Na-H]+ 286.235 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N1,N12-Diacetylspermine C03413
M331T382_1 0.13787838866444 0.000307286978021102 0.00216450216450216 0.00134503834720555 0.00565386624040257 1 1 1 1.34166071060328 Sc:Vv 0.565308115042528 0.0852732066034035 down 6878 M331T382_1 331.091913483349 331.090622552842 331.098261390598 381.7185 362.964 384.098 20 19 28059 69492.9381666665 35384.239882353 17855.8776666667 96988.655 119030.446578947 124791.819047619 144047.084 112523.182869565 55948.4718749998 39384.1368750001 40744.4694644704 74384.0375555556 84070.2799999999 18666.0440470378 111207.0645 108623.1 132780.298823529 85518.5906250001 192076.455428571 116871.176559448 36252.5430000001 26290.4555625 7669.38577450023 4950.04833020662 7371.81619771322 8699.86267089844 [550][M]+ [M+K]+ 292.132 23 15 445 TRUE FALSE 0 0 1 0 - - - - - - 1 bisdemethoxycurcumin CPD-12188 5 Indicaxanthin;Warfarin;Bisdemethoxycurcumin;(S)-Warfarin;3',5'-Cyclic C08549;C01541;C17743;C20129;C00968
M331T40_1 7.55676004858555 0.00299397858623034 0.00216450216450216 0.0078083864769987 0.00565386624040257 1 1 1 1.49121745271923 Sc:Vv 0.0849863350208877 0.0809179008318454 up 6889 M331T40_1 331.153373337153 331.152023022574 331.155729028196 39.5865 31.886 44.786 22 21 60651 3010.710625 5255.927625 44111.3658258593 3122.85 32665.8942397623 19744.9121785714 84427.1602083333 81509.4682641509 96052.0418181818 72760.2821052632 84343.3371797753 86818.1252162162 80482.961 75915.9921052632 9383.86130769231 4146.77714285715 18490.9831578947 25721.1337120798 17160.8458192613 30550.6234370051 253107.032043478 215756.30025 115890.827526316 128674.465046512 113693.797075 198065.020727273 [M+K]+ 292.2 8 11 436 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M331T409 0.144510167954211 0.000918398329488859 0.00216450216450216 0.0031117029278964 0.00565386624040257 1 1 1 1.37799483043689 Sc:Vv 0.171791374006564 0.0175874324023898 down 6880 M331T409 331.11050078385 331.109299826751 331.111956384242 409.0495 404.013 411.728 24 24 46897 95108.128125 57309.9275 61313.9200000001 139879.034473685 129726.972631579 85202.5815789476 86035.7218461539 71947.6641818182 67471.3940999998 69661.6829999997 67211.0639999999 68749.1763157893 70273.7126000001 101436 114160.451666667 95970.5485 201529.638947369 122228.896 178708.685 93847.6800000003 45428.452875 37471.9994117648 16516.0679803146 5647.68571428574 12245.5393269857 8901.10307692307 [551][M]+ [M+Na]+ 308.121 16 11 228 TRUE FALSE 1 score{0.9946}adduct{(M+CH3CN+Na)+}name{Deoxyguanosine}labid{S0070} 0 1 1 Deoxyguanosine HMDB00085 Nucleosides, nucleotides, and analogues C00330 961-07-9 187790 1 S-8-methylthiooctylhydroximoyl-L-cysteine CPDQT-409 1 Hexaconazole C18466
M331T414 0.0785160189958451 0.0183518651591773 0.0649350649350649 0.0346273276643312 0.0986486055616434 0.833333333333333 0.5 1 1.14846045430567 Sc:Vv 0.493884340656964 0.130870269482872 down 6870 M331T414 331.053030843891 331.051275959355 331.059463006123 414.193 411.486 441.764 23 18 45382 45459.1146443685 1790.05909090909 58732.0421052631 131461.399246216 120792.650553385 84444.3900740774 11044.4434285714 9628.16123076919 18821.942 19373.548 18715.3000000001 16557.9317647059 17200.197 38585.6855555557 35564.9341176469 146865.363157895 1729.05733333333 99648.3420410156 161349.569212261 225287.807723999 3334.7794117647 12807.2731285095 13711.0497333333 3834.47600000001 10440.96 12691.3433333333 [M+K]+ 292.09 55 9 109 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 EDTA C00284
M331T45 4.79687069596971 0.00167816030226184 0.00865800865800866 0.00495109929076346 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.08497093306457 Sc:Vv 0.56770900697533 0.0757944055352131 up 6888 M331T45 331.135912484059 331.129797649637 331.137189010583 44.538 33.778 49.51 15 14 37869 60290.0794736842 14576.298 40077.2571428572 22138.2353076923 23751.734 23428.7631578947 35462.0905882353 28087.028018727 21759.9288244702 33293.8100132662 29896.2645532945 9190.455 6391.44 53548.4957660876 15947.2736842105 10296.704 3395.79083333333 4395.06923076923 5982.31333333333 11921.3866666667 99150.4737451341 195559.033948263 225563.87639775 87983.1209775139 215882.271062374 183386.614912033 [M+Na]+ 308.142 [M+H]+ 330.124 79 6 36 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Miraxanthin-III C08556
M332T32 48.6157578920874 1.07467433882612e-07 0.00216450216450216 7.05862916289309e-06 0.00565386624040257 1 1 1 1.96556053272932 Sc:Vv 0.0707937489395887 0.0468819774023429 up 6921 M332T32 332.123150280068 332.113582841566 332.124896864075 31.9405 30.051 47.258 22 19 76058 2040.49018181818 2959.73090909091 2474.52857142857 1717.86181818182 2405.69355189006 4076.72113895416 60134.3071875 56068.3489411765 56861.5049411765 64513.4 63997.8063157895 64204.0927777778 63243.7235294118 64430.6227894737 8356.60831112332 5752.98259735107 2567.16494444445 5302.92839442982 3664.70720994473 3276.96376138575 94888.3 90440.9085714285 258812.5095 168748.468526316 215703.48 198530.744210526 [M-2H+3K]+ 217.244 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M332T37 8.48544537615967 0.00120279558988663 0.00432900432900433 0.00382403130078342 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.3360384425515 Sc:Vv 0.278897370372808 0.186690816217614 up 6912 M332T37 332.073386681628 332.071788861875 332.074874821015 37.141 34.782 47.773 18 17 76058 33760.9788888889 2675.67363636364 3180.91209310644 4454.2568 9000.07478404045 8463.1325882353 7375.80217948718 8348.45713043478 4705.59117391304 5728.32317647059 5009.36470588235 2938.05647058823 5539.22375 5203.55117647059 6527.66 7980.51833333334 3699.78125 9840.36666666667 4947.86822222222 5560.06748996061 32213.8985923318 54595.5806217194 219770.498470531 71366.7609997988 185105.827013016 207680.624914169 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 2'-deoxyadenosine 3'-monophosphate;dAMP;3'-deoxyadenosine 5'-monophosphate CPD-15391;DAMP;CPD0-2026 5 dAMP;Isotan;7-Deoxypancratistatin;N-Acetylmuramate;Wedelolactone C00360;C08494;C12255;C02713;C10541
M332T40 6.2974891699312 8.5367912554481e-05 0.00216450216450216 0.000526584757556681 0.00565386624040257 1 1 1 1.34133488897228 Sc:Vv 0.15595786531112 0.155465014295364 up 6927 M332T40 332.156727240232 332.155267155876 332.163127365616 40.108 32.715 43.057 19 19 12600 6888.3609041214 6000.19844952752 6755.1313873291 3464.93708333333 2137.94814814815 2822.840625 15960.4182 17270.5737368421 20499.41578125 19089.2371428571 20425.3258 12873.4388926824 20584.1738888889 17766.63775 7799.77531242371 5993.88149951753 5861.48 2918.2825 6885.07176148264 1536.942 56767.804 48884.13765 28689.8799 33543.2495 34169.8878387097 36531.8016 [M+K]+ 293.196 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M332T509 6.6252543880943 9.61516352643764e-05 0.00216450216450216 0.00057620364057756 0.00565386624040257 1 1 1 1.16048976736672 Sc:Vv 0.407523944693328 7.29612495046235e-09 up 6908 M332T509 331.986176902026 331.984677217946 331.987424070883 509.208 499.674 514.147 21 21 8202 3294.19066619873 3783.16490000002 1391.12645454545 3549.12700000004 3679.8804977417 3873.14359130859 48582.2621666668 32470.3676756758 27431.22 23191.5145500001 20959.3866666666 29267.7861904761 32466.2666666666 7320.19738888892 4157.4252631579 3455.24611764705 7595.23499999995 2820.05975646973 1454.06044407895 3586.52571428572 40663.008 35467.5411428571 12104.2705263157 41945.8752272727 7075.9396842105 9722.70218181817 90 3 94 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M333T244 0.137686996575003 4.85374361234138e-05 0.00216450216450216 0.00035890228710879 0.00565386624040257 1 1 1 1.32348093339338 Sc:Vv 0.0835790595906473 0.0622669922808834 down 6963 M333T244 333.166800397624 333.156268304722 333.169300076545 243.72 237.476 253.965 23 22 42429 47003.5631578947 78086.52 102421.294666666 115687.052894737 106058.16 154701.44 50681.9442105264 45310.7996521739 42125.4041666667 41545.9000000001 48407.0275 40678.2165263158 38642.8485 42366.2329999999 9382.73076086956 6182.19753546464 9615.48385709875 6544.35629357232 2444.08476190476 10403.830065918 19043.9 31768.8705263158 8299.10964000001 28731.840375 9714.42826086957 9712.58533333333 [558][M]+ [M+K]+ 294.196 62 2 655 TRUE FALSE 0 0 1 0 - - - - - - 5 gibberellin A51;carlactone carboxylate;gibberellin A4;16α, 17-epoxy gibberellin A9;gibberellin A20 CPD-482;CPD-14651;CPD1F-137;CPD-12354;CPD1F-140 6 Spectinomycin;Gibberellin;Trichothecin;Gibberellin;Gibberellin;Botrydial C02078;C02035;C09742;C11864;C11865;C09622
M333T265 6.92137032004207 0.0261797409867235 0.025974025974026 0.0468272044395114 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.12582536642591 Sc:Vv 0.287860604081044 0.270506829885882 up 6953 M333T265 333.107444165239 333.094823903762 333.109354964127 265.117 241.461 275.897 21 19 174753 88642.9964705885 8017.91654968262 5893.57431030273 6547.71625294405 2162.86714285715 12264.7969150543 75316.5000000001 117087.977675676 100976.693555555 46549.3204736842 63868.56366 81009.4088888887 85796.83 56104.5604736842 16702.6838378906 9674.26574707031 7459.84749999998 5351.08321621622 7765.2275390625 4706.18720000001 19231.7782352942 99222.3303636363 559303.946526317 92868.26585 15822.2826666667 159403.68 [M+K]+ 294.145 19 6 202 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M333T276 0.129363805758195 0.000985841957055872 0.00216450216450216 0.00327416494042539 0.00565386624040257 1 1 1 1.48658814370893 Sc:Vv 0.37575929307159 0.231301425654552 down 6935 M333T276 332.573479000255 332.57189852053 332.58359171458 275.859 272.982 277.157 14 14 5468 7422.5844671076 3539.78436363635 4358.38150000003 9186.26033333337 11161.3125 14527.5677333333 3248.60937499998 4086.9277565696 1477.85733333333 3285.76500000002 3075.42857142857 4637.01272727274 5302.59300000003 1966.15904651989 7950.0404032258 7435.52769470215 5645.68514099121 3738.54182739258 4171.65099999998 16048.5933333333 3653.68741122159 1784.77450838956 370.26616023137 1899.37407836914 197.518707275391 970.738431490385 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M333T33 17.5263690460995 2.54656933697957e-08 0.00216450216450216 3.18510805264561e-06 0.00565386624040257 1 1 1 1.52000684926792 Sc:Vv 0.0854511713945861 0.028317776297428 up 6960 M333T33 333.131527394281 333.126407545877 333.136852629821 33.0875 29.834 49.017 24 23 31091 4936.9603972435 3640.25142 3070.2 3108.66511764706 4734.25770512821 4948.625 33635.1231578947 34492.984 31916.165125 34953.0729411765 36458.1555555556 37245.525 39328.3924615385 38884.9888888889 4403.05151515152 544.96 5578.06473333333 1465.75 1757.41732096672 1348.98481082916 71002.6245789474 70712.6156315789 125745.312 106247.626352941 117155.22 108626.586315789 [M+K]+ 294.178 [M+Na]+ 310.148 34 4 91 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Demethylcitalopram C16608
M333T359 0.314004660821527 4.64775043783509e-05 0.00216450216450216 0.000348156382575968 0.00565386624040257 1 1 1 1.02894364119795 Sc:Vv 0.0967715650170167 0.0944318789307923 down 6941 M333T359 332.979506124282 332.976204480273 332.981473980778 358.851 356.191 375.638 25 24 5711 18901.4099999999 14435.1097258064 10457.33 9684.72941176469 11663.4216428571 20574.675 9360.4783 8896.65199999999 9806.22222222221 7734.2364705882 9848.80599999999 9324.72100000002 8113.46849999996 9839.66424999999 9381.57733333331 4862.57405359605 22784.58 9155.96434782609 7748.92941176472 19349.98935 4146.30857086182 6999.85513793103 6183.68437499999 5030.79 6256.55633333334 7383.18608695652 12 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M333T445 0.29891362774607 0.0162424615051855 0.025974025974026 0.03114197976459 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.17257336014417 Sc:Vv 0.291240209644863 1.45013720192485e-08 down 6934 M333T445 332.560965487591 332.555967661709 332.562459542306 444.908 439.546 448.037 23 23 2428 2963.06999999999 3509.58999999999 7815.61200000002 7278.18000000002 3913.03049999999 5056.26000000002 8653.01870588235 5472.97293333333 4983.12171428572 4566.44480000001 4106.93000000002 5278.446 5636.22923076923 3035.93727272727 5187.91578947368 5258.88850000001 7041.81283333333 5573.77622727275 5659.77008333335 8753.53263157895 1954.06125 1032.03750000001 380.693208582261 6588.09666666669 222.304870605469 2168.10656738281 28 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M333T455 0.169111461692199 0.00245034758280985 0.00432900432900433 0.00668115630932779 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.24976901336071 Sc:Vv 0.57289487667958 0.292929930016228 down 6945 M333T455 333.049560662665 333.046377039148 333.052502553448 455.151 448.956 468.413 13 13 7434 4633.55043029785 17580.9727701823 11772.7163636364 35635.3680267334 18402.7461181641 7393.35490635463 3977.60652631578 7097.02521428572 4894.13866666668 9009.69696 5424.16787878788 3372.70281818182 8770.30471801758 15812.0643391927 8141.36504761905 17961.44 9648.07717895508 3908.2255859375 1597.39411764706 14025.965629069 3279.35999999999 15582.9207845052 11548.188193185 4045.64347368421 7357.79362605168 2435.888 29 1 173 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Mefluidide;Dehydrocycloguanandin C18743;C10055
M333T478 40.1702863088703 7.48828198508669e-05 0.00216450216450216 0.000480304044182565 0.00565386624040257 1 1 1 1.70307852441541 Sc:Vv 0.740541269878106 3.14665422488336e-08 up 6972 M333T478 333.486694443186 333.48323198258 333.48837372601 477.993 475.876 492.735 15 13 5767 178.550660632906 0 63.396484375 839.743313876065 653.638811383929 880.126025390625 980.831052631575 8892.90426315788 13199.32 12772.4371875 14515.429 16869.744 31180.0908823529 2772.04276529948 841.761075106534 27.9744997891513 167.536415501645 402.158610026042 176.391959450462 0 39310.2383243244 43390.76 12277.0421052632 11244.8798235294 7141.67350000001 17477.545 [555][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M333T479 6.97301991805151 6.89449150593852e-05 0.00216450216450216 0.000453824485393043 0.00565386624040257 1 1 1 1.12496601768661 Sc:Vv 0.538278571062187 6.87946775066045e-09 up 6942 M333T479 332.986696148523 332.98543848617 332.990291015179 478.562 474.032 482.57 18 18 6416 9705.52698516846 3934.42694723195 3694.90415300642 7257.13881632487 6509.15999999999 6768.20041666668 14692.9121935484 21171.7345714286 23475.0350344828 27103.2841935484 28636.0715789474 52402.4076226415 45600.3800000001 8396.80440000001 3071.32173913043 2989.94947433472 3880.40451049805 2946.03795 2850.53022460937 7185.73695426152 46993.8996538462 69512.8092727272 18366.36 18589.3683809524 15487.0083333333 32095.9385 [555][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M334T201 0.115068202144841 2.7431342245316e-06 0.00216450216450216 5.47555671949373e-05 0.00565386624040257 1 1 1 1.38381916768791 Sc:Vv 0.230663644977288 0.225534079083302 down 7002 M334T201 334.294810679022 334.293377381039 334.29663993455 200.534 186.37 204.337 20 19 2723 3640.41557142857 4185.155 2802.66262512207 7030.98 6924.0415483871 5417.03333333333 4750.35723076924 5286.50831250001 3727.27542857144 5814.78545454545 6542.3127368421 5590.48 3442.40000000001 6393.45789473685 11224.85 5760.87977419355 5648.73130434784 11023.6708125 5581.63642105263 7342.48666666669 900.022127653423 754.250123676501 563.601104736328 971.358265596278 1130.30665920092 378.790640258789 46 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 (9R,10S)-dihydroxystearate;(9S,10S)-9,10-dihydroxyoctadecanoate CPD-10515;CPD-9002 3 (9R,10R)-Dihydroxyoctadecanoic;(9S,10S)-9,10-Dihydroxyoctadecanoate;9,10-Dihydroxystearate C08314;C15988;C19622
M334T268 8.04205204347903 0.0189609411079138 0.025974025974026 0.0355710522747316 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.16667442176994 Sc:Vv 0.367670492346086 2.08657250712707e-08 up 6986 M334T268 334.110474918713 334.100354328539 334.114482578755 268.3925 264.584 292.592 16 16 30193 15884.81225 5501.11853027344 3899.54229166666 8055.44172363281 2820.6795 8906.89711761475 17391.1066666667 23005.3501785714 19823.3252941176 20461.5822068966 19389.4925 18914.8449473684 19878.833 1990.7224 10914.5592698317 9070.16468394886 8366.53776041667 8971.40989685059 7651.69960693359 14769.1091512044 9978.70193481445 21377.7108461539 97312.0016842107 20420.8391578948 4056.69953846155 29837.4013636364 32 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 dihydrosanguinarine;2-(glycylcystein-S-yl)-2-(1H-indol-3-yl)-acetonitrile;2,5-dihydroxybenzoate 5-O-β-D-glucoside;2,5-dihydroxybenzoate 2-O-β-D-glucoside DIHYDROSANGUINARINE;CPD-12635;CPD-12665;CPD-12663 6 Dihydrosanguinarine;Norchelerythrine;cis-4-(7-Hydroxtpyren-8-yl)-2-oxobut-3-enoate;cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate;4,5-Chrysenedicarboxylate;2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile C05191;C12226;C18271;C18272;C18277;C14893
M334T31 6.98910170406332 0.000303226605413771 0.00216450216450216 0.00133222541100512 0.00565386624040257 1 1 1 1.39113561517869 Sc:Vv 0.120856167473504 0.120665521101015 up 6990 M334T31 334.135276427716 334.132919422397 334.138440704991 31.229 29.913 40.945 18 17 12986 4111.00686752796 626.239680290222 4587.55591527154 1580.4811340332 1077.04369136265 1965.10017089844 10247.904 7996.663 11003.5036551724 8707.51588235294 9041.51733333334 9526.5 8015.63984615385 10014.8194444444 3306.08828777737 20874.2 1471.2469 1395.43407583237 2886.49777777778 2257.10105395317 12061.8875 15977.454 27015.97332 24239.9069 22997.1355555556 21902.8507142857 [M-2H+3K]+ 219.26 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M334T479 11.898575466853 4.65234029545075e-05 0.00216450216450216 0.000348156382575968 0.00565386624040257 1 1 1 1.34419898640741 Sc:Vv 0.518377754093116 4.4081655688447e-09 up 6975 M334T479 333.985385521226 333.974964283919 333.986890887725 478.6875 475.876 492.786 18 18 5265 4537.55867077055 2763.7377652255 1966.58239746094 2958.50907065652 809.816777777776 2223.72304761905 8035.08549999999 14334.17856 17728.6644615384 18376.2207391304 18354 26868.65216 32055.4753846154 4471.74471428572 2376.44219354839 2482.8352276346 494.307692307692 2122.94288635254 2129.24644403872 4529.06140136719 39339.95976 43968.26304 14159.8992857143 14601.2703333333 8731.06304347827 32713.5030697675 [555][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M335T173 4.73591446791 0.00881835633725358 0.00865800865800866 0.0187310375837531 0.0176845392272772 0.944444444444444 0.75 1 1.02559307569524 Sc:Vv 0.32722427368197 4.10943466243738e-09 up 7040 M335T173 335.254515303686 335.248627491832 335.257958685799 172.7775 166.558 182.563 24 23 25237 7193.2924 13200.2071818182 4831.41412499999 6518.41313333333 4869.52853333334 5179.2064 6285.19652173913 6304.0505 5520.77833333335 5377.03799999999 5812.77857142856 5641.27195238095 5931.53152941176 11428.27 12944.8664761905 6876.48279999999 6393.33215 6853.60038757324 9264.52526315791 5948.64043235779 10025.0120454545 34139.6176 123251.77 54152.7764516129 74006.8328999999 36837.3557894737 9 7 348 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M335T299 10.1404551509977 9.93104402453366e-05 0.00216450216450216 0.000588207982853613 0.00565386624040257 1 1 1 1.44361395501178 Sc:Vv 0.0778176521280521 5.81668849932363e-09 up 7030 M335T299 335.131293992965 335.128930841359 335.138916347122 298.761 295.664 318.939 32 26 41409 7397.84476190476 7400.77714285717 12036.48 4715.74649999999 12145.6206666667 5221.5927272727 51104.568375 45436.4440000001 42907.1545263157 46345.8300000001 45878.0968421053 37502.1445555555 44957.817 45593.8944848485 9901.38675342467 9429.13758620691 4332.74249999999 6096.49535294116 5508.54815 16727.5028571429 202277.4 230857.409523809 125861.149206897 39579.857826087 73171.7999999999 75595.0725000001 [M+Na]+ 312.144 114 8 166 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Olanzapine C07322
M335T359_1 0.0527761513902941 9.934684096004e-06 0.00216450216450216 0.000124125484502358 0.00565386624040257 1 1 1 1.71483661515639 Sc:Vv 0.377153821071435 0.185533831597951 down 7013 M335T359_1 335.036933825207 335.035759911265 335.037939633005 358.8835 350.002 376.587 44 24 37443 299039.562791667 73828.3816666666 48300.2279999997 171317.431923077 291675.225416666 202462.071222222 86540.6012857141 94014.4218095237 69076.2831111113 80655.4354736841 96155.8476190475 193209.28490566 107363.744217392 93314.6178571427 75114.9191999999 39903.9298666667 94708.9975000004 121318.740869565 78023.2566666666 253961.491607843 17969.5995217392 16921.7167586207 8791.75083193572 7599.41993408203 4503.66666666666 11652.7535 [M+NH4]+ 317.007 12 9 57 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Azinphos-methyl C11018
M335T359_2 0.177706098132382 0.0129541945169674 0.00865800865800866 0.0257877522749722 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.29854099675911 Sc:Vv 0.11003784624179 0.0131209136403887 down 7022 M335T359_2 335.094400558598 335.093414735073 335.095041581024 359.398 352.171 362.158 25 25 426990 943181.250000001 788598.130434783 1905087.90652173 226142.910714286 363552.474074073 465491.188148147 441268.038970588 368423.517125 334940.726285714 410099.510000001 358544.5965 327951.857142857 435661.310884616 400474.982068965 1069540.18824 611131.3065 469927.662533333 2578393.65771429 745266.807200002 768388.302857143 89630.292304348 70316.5184615383 630063.528954544 13360.9810791016 431494.01742857 245027.214285714 12 22 521 TRUE FALSE 0 0 1 0 - - - - - - 3 vicianose;primeverose;β-D-apiofuranosyl-(1->6)-D-glucose VICIANOSE;6-O-BETA-D-XYLOPYRANOSYL;CPD-9004 7 19-Hydroxy-8-O-methyltetrangulol;Vicianose;Arabino-galactose;6-O-beta-D-Xylopyranosyl-D-glucose;6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose;Didemethylcitalopram;Nilutamide C12400;C01625;C07285;C08245;C11535;C16609;C08164
M335T379 0.0831614241515258 1.4340927301131e-06 0.00216450216450216 3.57216699744487e-05 0.00565386624040257 1 1 1 1.44713078240884 Sc:Vv 0.0503283830032402 0.0028526581216542 down 7023 M335T379 335.094337443212 335.092625584657 335.095032116247 379.336 376.911 381.729 20 20 96515 353925.234 387851.92725 727700.986600001 218335.472 251459.699200001 294586.787200001 163073.851666667 145526.9105 135226.794230769 134768.282222222 140688.998686692 142643.876650054 138143.862068966 141859.433153846 727535.89913889 876816.341764706 765656.599999999 857025.707692307 311737.848529412 511915.325833333 41069.2520000001 43184.962 41235.2057920183 21521.6366386414 41720.3365183863 43773.0202931371 [564][M]+ 97 17 521 TRUE TRUE 0 0 1 0 - - - - - - 3 vicianose;primeverose;β-D-apiofuranosyl-(1->6)-D-glucose VICIANOSE;6-O-BETA-D-XYLOPYRANOSYL;CPD-9004 7 19-Hydroxy-8-O-methyltetrangulol;Vicianose;Arabino-galactose;6-O-beta-D-Xylopyranosyl-D-glucose;6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose;Didemethylcitalopram;Nilutamide C12400;C01625;C07285;C08245;C11535;C16609;C08164
M335T388 0.0340289466590331 2.1566650618215e-07 0.00216450216450216 1.0445097976259e-05 0.00565386624040257 1 1 1 1.91479235134264 Sc:Vv 0.247945293398081 1.498520924327e-08 down 7012 M335T388 335.036695664923 335.03531466539 335.038909674087 387.911 378.874 396.215 26 24 44490 217004.485714286 314506.336416667 150192.186666667 425085.783783784 272081.625 320617.576363637 276454.161305555 133563.895105263 137949.309473684 173092.592935484 176108.134857143 153124.817142857 176824.053272727 147635.830857143 333592.405416666 158133.993333333 166976.354 140383.3614 169585.23376 176174.682352941 16995.9688371931 26050.9809130435 5375.79921739132 15447.5594024658 8187.91666666666 10137.68255 [561][M]+ [M+K]+ 296.075 128 13 24 TRUE FALSE 0 0 1 0 - - - - - - 1 1-O-malyl-β-D-glucose CPD-15286 1 Azinphos-methyl C11018
M335T399 3.79821132380004 0.00401230758731723 0.00216450216450216 0.00987703105194486 0.00565386624040257 1 1 1 1.05363481584449 Sc:Vv 0.359202064669678 0.253447864326066 up 7035 M335T399 335.184164757261 335.177708215265 335.186760290316 398.583 396.763 404.571 19 19 4101 4551.03705882353 5126.26610107422 4843.73999999999 1191.96000000001 4084.75125 2353.91999999999 8873.76074999999 8244.30156521739 6104.04318181818 8852.39017647061 11216.5255991618 10499.544675 6482.62312500001 16380.7721 5234.84173583984 6954.29383609169 6564.53936462402 4044.78862500001 4126.60566057478 4361.60925 14322.8387804878 20946.794 10203.984 59730.2938289473 13463.8419354839 25002.6294285714 18 1 261 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Granisetron C07023
M335T40 3.9924366915804 5.54246086108334e-05 0.00216450216450216 0.000392074081490715 0.00565386624040257 1 1 1 1.18270831156953 Sc:Vv 0.21531230279743 0.190453436797346 up 7037 M335T40 335.220941907482 335.216862047962 335.224060400671 40.142 37.308 43.356 26 26 9640 5909.7805 6691.0285 4753.39336842105 4607.23307692308 6418.19423529412 6736.95194444445 14008.062 12655.1523809524 19126.5319428571 16864.315787234 11073.1872222222 11179.194 13629.4736842105 10985.8894736842 7320.68615384615 4004.1783 11667.07875 6665.63913043478 6576.82940909091 7245.78142553192 21676.446 23144.2415238095 18201.9 48958.052 27185.5515 22402.8032631579 [560][M+2]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 10 kauralexin A2;(9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoate;9-hydroxy-10-oxo-12-octadecenoate;(9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoate;(12Z,15Z)-9,10-dihydroxyoctadeca-12,15-dienoate;(9S)-HPODE;9,10-12,13-diepoxyoctadecanoate;(9R)-HPODE;(13S)-HPODE;α,ω-9Z-octadecenedioate CPD-13540;CPD-13093;CPD-8683;CPD-13092;CPD-13094;CPD-8677;CPD-13088;CPD-13768;13-HYDROPEROXYOCTADECA-911-DIENOATE;OCTADEC-9-ENE-118-DIOIC-ACID 26 12-Keto-leukotriene;Prostaglandin;Prostaglandin;Prostaglandin;Prostaglandin;delta-12-Prostaglandin;Lathyrol;17-Oxogrindelic;6beta,7beta-Dihydroxykaurenoic;Di-n-hexyl;5,6-Epoxytetraene;17beta-Hydroxy-4-oxa-5alpha-androstan-3-one;3beta,13-Dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha-androstan-17-oic;Resolvin;(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic;(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic;(7S,8S)-DiHODE;9(S)-HPODE;8(R)-HPODE;12,13-Epoxy-9-hydroxy-10-octadecenoate;9,10-Epoxy-13-hydroxy-11-octadecenoate;9,10-12,13-Diepoxyoctadecanoate;Octadec-9-ene-1,18-dioic-acid;(8E,10R,12Z)-10-Hydroperoxy-8,12-octadecadienoate;5S,8R-DiHODE;(8E,10S,12Z)-10-Hydroperoxyoctadeca-8,12-dienoate C05949;C05953;C05954;C05955;C05957;C05958;C09125;C09150;C11876;C14504;C14815;C14913;C15159;C18173;C04717;C07338;C07354;C14827;C14831;C14832;C14834;C14836;C19618;C19937;C20186;C20703
M335T41 10.347280012102 1.69133079261938e-05 0.00216450216450216 0.000174899848899766 0.00565386624040257 1 1 1 1.43149880126769 Sc:Vv 0.157821124387809 0.153343184466364 up 7038 M335T41 335.257311917912 335.255339865464 335.259022598038 40.797 28.393 53.341 30 26 120401 34386.012 17282.74625 15042.7834761905 8246.836 14630.867490566 12714.121 18695.3827272727 13283.0484285714 12002.1868571429 17333.5291363636 12131.2809523809 14184.4621875 13505.05 15164.180375 21764.7482727273 9422.8215 26953.5675217391 48702.518028169 18783.7126666667 14005.1295 96527.0443333333 167843.656095238 412564.24605 257046.25 269222.14 181167.939473684 [M+Na]+ 312.262 10 1 414 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M336T31_1 16.9371174047424 5.59957690196062e-05 0.00216450216450216 0.000394689602136397 0.00565386624040257 1 1 1 1.79972176537375 Sc:Vv 0.24834286623589 0.227799236486153 up 7061 M336T31_1 336.133842205224 336.132302631337 336.139419334066 30.6735 29.254 44.106 18 16 3295 676.620074932392 151.969170657071 628.211634227208 848.955000070425 530.61102104187 174.71819452139 2588.184 3860.76495 2332.191 3400.007 3011.2 2155.468 1715.182 2883.84 1058.4612 1730.925 474.625861534706 389.699199676514 613.592399450449 690.013969568106 8959.00547368421 7156.355 12097.16005 9007.81983333333 11289.8830434783 9052.43388888889 [M+H]+ 335.117 1 1 68 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M336T360_2 0.143857151955807 0.000655392529749228 0.00216450216450216 0.0023997041333733 0.00565386624040257 1 1 1 1.39953737838936 Sc:Vv 0.255459696898824 7.7133747382735e-09 down 7055 M336T360_2 336.098007919883 336.096675203044 336.107669211587 360.486 352.171 366.665 26 26 55151 125343.975 111619.62 250530.031818182 81790.8774871795 45314.0418181817 67556.7311999998 63725.4241621622 50988.5229333333 51836.8067777778 59626.574625 50029.6178571429 47390.553 93917.271765432 53907.3481481481 138640.07376 83726.4285 65099.8879999999 333699.281142858 98627.0088000003 110818.594285714 14520.502 23788.95 90894.3233181816 23349.5968421052 60916.1396666667 32615.7562499999 [M+NH4]+ 318.058 51 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 DMPP C07488
M336T378 0.0574535845744112 0.000167044070171405 0.00216450216450216 0.000860244035481915 0.00565386624040257 1 1 1 1.67608528460133 Sc:Vv 0.583076568999093 3.70811677061092e-05 down 7045 M336T378 335.953801188484 335.950922253752 335.956932835216 377.89 375.437 380.147 13 13 3966 15683.369547526 2495.55000000002 8692.67732069227 14258.9506530762 2725.83083333333 15542.5374348958 10841.9588 1486.62799999999 2544.30785714287 6966.74554824829 3701.16285714289 3253.74000000001 5711.38452826606 4982.454 15541.9867858887 9825.19750976562 3924.30900000001 10929.0824768066 2001.97692307693 11305.3767734104 2590.56000000001 3218.03555555556 3848.50579155816 1249.91387261285 1525.40400000001 2990.31900000001 [M+K]+ 296.992 [M+K]+ 296.992 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M336T380 0.152241224715092 0.000222995151072887 0.00216450216450216 0.00106618706432043 0.00565386624040257 1 1 1 1.26669685359334 Sc:Vv 0.13665036538961 0.115400546744589 down 7054 M336T380 336.097436059968 336.095364911604 336.098606738826 379.727 377.397 381.729 17 17 13670 53087.9733030302 50264.1421935484 108817.451538462 38534.8102643413 46911.0128048781 41606.1964285715 24816.48672 23383.8488888888 30245.6084584882 20943.8232 27107.2158075148 27931.7709645917 30818.0139357044 24021.3696 104193.396 116876.76 110081.446764706 129134.775 50140.5668421052 90925.6499999999 7987.19185 3249.07339999998 12228.2208211263 16223.6485133316 15142.6807477397 12298.7704071045 [564][M+1]+ 97 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 p-nitrothiophenyl-β-D-glucopyranoside CPD-19579 8 Codeinone;Neopinone;Oripavine;(-)-Apoglaziovine;Glaziovine;3-Hydroxyestra-1,3,5(10),7-tetraene-16,17-dione;Tuduranine;Prekinamycin C06171;C06172;C06175;C09340;C09457;C15087;C17077;C12393
M336T388_1 0.0934601377331297 2.15319547985968e-05 0.00216450216450216 0.000204318960909688 0.00565386624040257 1 1 1 1.60969328044506 Sc:Vv 0.276938437425951 0.265404862756757 down 7047 M336T388_1 336.040203306959 336.028313310829 336.041347290199 388.0665 378.354 404.75 24 19 6369 47976.0517647059 45106.5102571429 25044.0726956522 57350.79 58723.9988235294 60895.054054054 40927.9334736842 30574.7280487804 20238.5178947368 22699.9768421052 15881.521882353 29627.7837837838 22946.3544827586 26853.5765808105 22623.4223529412 17258.0165 21748.2342105263 30926.5893653131 24343.98 66654.8016666667 8888.63728005545 8684.1200528826 5940.91125052316 1732.74607692307 5853.72997741699 6775.31841409617 [561][M+1]+ 128 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Isoxathion;Albendazole;6-Nitrobenzo[a]pyrene;3-Nitroperylene C14580;C16626;C19472;C19475
M336T41 10.2705410553103 0.000112478422388522 0.00216450216450216 0.000642257800884826 0.00565386624040257 1 1 1 1.48753323177298 Sc:Vv 0.235985488174236 0.13993191174551 up 7065 M336T41 336.260246033105 336.252520711281 336.262400277354 41.397 29.41 68.44 29 22 28415 10303.116 6175.92555555556 6592.164 6808.24375 1382.556 2630.86598486649 6626.8096 4766.14090909091 5269.23409090909 4800.56823529412 5418.71715151515 3850.8444454359 2774.66363636364 4013.91861904762 6252.01059440944 4764.76127586365 7411.18011111111 5530.96342105263 5608.33152941177 8052.38934615385 31664.0128 43234.7809523809 102422.218421053 71985.4537037037 56584.8476842106 48879.0775 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Istamycin;Istamycin C17985;C17986
M337T220 0.205554251188825 0.000170914203437052 0.00216450216450216 0.000874331866587536 0.00565386624040257 1 1 1 1.13794119180447 Sc:Vv 0.775760772812924 0.102360375893297 down 7085 M337T220 337.080283302748 337.07846305449 337.081066038591 219.888 213.944 227.389 19 17 4706 38704.4675853658 14763.3870967742 13353.2861538462 13548.3820588235 20223.1118518519 38327.1955483871 38416.026 19725.7207142857 5760.249 4852.7747368421 5199.16711111111 15359.904 17857.9277078729 7489.39410220876 4474.1601679484 3899.88390113567 6915.52048101266 5753.7434516129 2478.84579573006 3015.17636842105 10743.794 11884.4607086182 7835.16538381577 10325.9641102758 9464.39624561983 2157.25999999999 161 11 239 TRUE TRUE 0 0 1 0 - - - - - - 2 reduced β-nicotinamide D-ribonucleotide;N7-methylguanosine NMNH;CPD-15544 8 NMNH;Dibenzthion;Crotoxyphos;Chlorochrymorin;Epithienamycin;N-Acetylthienamycin;Epithienamycin;N7-Methylguanosine C21113;C12767;C18971;C09358;C17372;C17377;C17397;C20674
M337T256 0.148995513494853 0.000791181612870586 0.00216450216450216 0.00277090325365489 0.00565386624040257 1 1 1 1.26714707132171 Sc:Vv 0.358174844165943 0.0770105284346389 down 7113 M337T256 337.273303884907 337.272333226971 337.283770550189 255.9355 244.518 262.825 30 25 22069 34607.0825 142829.936029851 103341.470823529 221641.08 198534.370377778 113532.197647059 35743.312 36190.240125 50494.752 82193.8301052633 84722.9000624999 71786.0567741936 44405.2184210526 78353.285945946 68016.6097619047 73049.7579655172 139118.270029412 49971.5858823529 167177.666 128570.283176471 18120.760452381 17668.4598121643 22204.1494999999 3058.44778947369 11343.0685416667 16484.6157894737 52 15 150 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 5beta-Pregnane-3alpha,17alpha,20alpha-triol;2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol C14680;C14977
M337T302_1 0.186136426796882 0.0010148151004615 0.00432900432900433 0.00334863349315911 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.056581035289 Sc:Vv 0.185817349649475 0.146223737960486 down 7078 M337T302_1 337.023815066999 337.022079675571 337.025852379694 301.668 299.551 304.035 23 23 29570 19928.3653333333 17899.7142857143 44266.3644444444 32175.968 21983.2137 6158.2248 22107.1500416667 24102.0401481482 27677.916 28730.3603333333 32423.9756666666 25928.0216060605 33852.6186111111 19599.4122000001 71333.1218947367 113719.256 22069.884 32513.2300909091 38403.1163157895 23765.6397272727 8176.63479973288 2667.00873520795 7103.54054054053 6762.25011488971 3271.67999999998 3352.4425 [565][M]+ 17 4 170 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline C13667
M337T361 0.15894344667309 0.00665096263777417 0.025974025974026 0.0148688662734951 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.18157924135908 Sc:Vv 0.303616281809808 0.0922308807684742 down 7080 M337T361 337.035395419608 337.033539497882 337.041357194328 360.8085 347.092 367.754 16 13 7712 30483.1153846154 4171.85999999997 19121.9577777778 19320.2070714286 47522.3704285715 37036.3692163538 19769.3793043478 19805.4070053101 16704.4864761905 19237.8805870643 20728.111621998 9428.40000000003 15712.9826086957 28869.0534883721 21710.9798136393 31345.1616842336 26806.2647569444 15213.48425 17444.3988668508 26343.1442307692 8629.16364816519 7813.05853061018 13963.8999938965 6646.09811740451 11908.9953730657 1737.552 [M+3Na-2H]+ 270.09 51 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 2'-O-methylisoliquiritigenin;(-)-medicarpin;echinatin;pinostrobin CPD-3361;CPD-3402;CPD-11760;CPD-7028 11 Cadusafos;Nitenpyram;(+)-Medicarpin;Vignafuran;Alloimperatorin;Imperatorin;Strobopinin;Medicarpin;2'-O-Methylisoliquiritigenin;Pinostrobin;Isoimperatorin C18395;C18511;C01729;C08993;C09053;C09269;C09939;C10503;C15531;C16419;C16976
M337T40_1 9.33595031260572 9.66061686830835e-06 0.00216450216450216 0.000121508626711094 0.00565386624040257 1 1 1 1.52372801869079 Sc:Vv 0.235688886516334 0.21475074585535 up 7091 M337T40_1 337.106159567376 337.104936599527 337.108140527848 39.512 37.52 43.356 23 23 6561 3374.1185 6407.61398506165 2789.164 1964.47272727273 3346.272 2196.17245454545 13190.1484782609 18265.2304390244 9445.43421052632 16338.3007272727 19087.0336857143 19864.364137931 15131.705 20185.838195122 8596.37257724338 2332.818 8191.79307692308 2212.55 4538.12857471813 2861.91137931035 41400.9975652174 65944.7245901639 51772.8175945946 43624.2426176471 57578.5237702703 42196.7680645161 [M+Na]+ 314.115 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 dihydroisopteroate;7,8-dihydropteroate;7,8-dihydropteroate CPD0-1253;7-8-DIHYDROPTEROATE;78-dihydropteroate 1 Dihydropteroate C00921
M337T40_2 9.0136115946786 3.52805396614831e-06 0.00216450216450216 6.47103439625673e-05 0.00565386624040257 1 1 1 1.4416116933012 Sc:Vv 0.0477423732066711 1.18322822776462e-09 up 7095 M337T40_2 337.142838138912 337.140466636183 337.1452318944 39.512 29.254 55.459 33 23 16204 7145.05948384603 2085.5408 5984.80922241211 2921.32125 2594.835 4636.45 18059.7615294118 17260.272 16446.9436190476 16345.3870588235 16862.0501875 18926.0353666667 16885.5194117647 16322.3830555556 6800.01676581888 1651.5436 12822.551 2206.0325 1671.202 6326.19777777778 38258.7318235294 36299.5833529412 36411.088 29368.721875 81044.2942105263 37780.8134666667 [M+NH4]+ 319.112 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M337T468 0.0997432819124926 1.86653067896415e-05 0.00216450216450216 0.000186288634911558 0.00565386624040257 1 1 1 1.46353929902016 Sc:Vv 0.475949545258146 0.147702459088492 down 7098 M337T468 337.171424901039 337.170764711214 337.172069487397 468.314 459.314 484.726 41 26 803977 3817175.199375 3175103.76575758 3525248.0556 5382407.46663157 13229227.6257938 6607373.49350001 2074163.89144 4165587.35390475 7685102.76072413 4300494.72 6991414.87461539 8742740.27687501 4472944.762 2572050.6664 1276787.67161539 1132707.06341667 1993544.0095 1990863.77914285 1235874.85633333 2043176.40392857 875117.259999998 411594.05972973 164153.2076 185195.421818182 170911.338461538 118396.969 [568][M]+ [M+H]+ 336.165 37 22 1420 TRUE FALSE 1 score{0.8186}adduct{M+}name{Arg-Tyr}labid{n01595} 0 1 1 Arg-Tyr - Organic acids and derivatives - - - 0 - - 1 Pergolide C07425
M337T501 0.0174749583367828 3.20684789211718e-06 0.00216450216450216 6.05433459158652e-05 0.00565386624040257 1 1 1 2.19975725226817 Sc:Vv 0.433755745256031 1.84896350696643e-07 down 7106 M337T501 337.171202622458 337.170788174498 337.171525860059 500.81 495.633 504.57 14 13 205466 2039355.65358887 557579.636775297 799746.862199999 1407648.50628571 1603159.895705 1789010.73922164 965077.778962961 722602.576833332 871166.137600603 1351382.47333334 794384.858058049 1174714.33907143 1959887.76331818 516495.179199999 368765.873153847 346991.380354256 378385.7 530565.895833333 318915.81486207 474321.969000001 362786.890361702 57749.5447038923 39740.5840169271 21123.853398641 34603.0900931523 22175.3096923828 58 13 1327 TRUE TRUE 1 score{0.8236}adduct{M+}name{Arg-Tyr}labid{n01595} 0 1 1 Arg-Tyr - Organic acids and derivatives - - - 0 - - 1 Pergolide C07425
M337T520 0.163909442300473 4.83921501708351e-06 0.00216450216450216 7.88544191048383e-05 0.00565386624040257 1 1 1 1.45003463560878 Sc:Vv 0.291886074882472 0.0155882329607572 down 7102 M337T520 337.17112538856 337.170251135138 337.17241055977 519.719 513.015 528.648 20 18 30931 402394.635551725 163961.442243903 190795.010461538 296541.805516128 549629.828603773 317833.596200001 116639.617517241 122848.431873322 112405.189826086 119337.574399999 123372.107686361 192136.186516129 143616.52571106 60971.8374000002 114409.677723604 110600.573490266 102120.020536585 126197.334461538 118717.420239258 133424.490045363 102075.489220252 56069.6031250001 35396.9543529412 39306.7071750001 23910.0964 17186.5776 91 16 1420 TRUE TRUE 1 score{0.8186}adduct{M+}name{Arg-Tyr}labid{n01595} 0 1 1 Arg-Tyr - Organic acids and derivatives - - - 0 - - 1 Pergolide C07425
M338T240 22.612364155899 0.000297116944716452 0.00216450216450216 0.00131422269339027 0.00565386624040257 1 1 1 1.62013157546434 Sc:Vv 0.525647328332906 1.07636305575e-07 up 7130 M338T240 338.138073192586 338.137305807133 338.141691660991 239.81 234.624 247.27 20 15 20762 5940.0339617048 3123.12681361607 7425.62964248657 3916.55846005394 4103.71944173177 1089.30888888889 17100.608 16899.0605333333 42535.0766020408 18083.13 17832.5970625 46522.1318275862 15005.8858333334 19993.1916666667 3936.89203523335 9662.63682047526 2610.70686848958 2239.58598889803 1522.66168043349 2866.22311706543 18374.755 56761.3417142857 19663.2411764706 145988.226923077 8817.984 66765.4488351649 124 5 279 TRUE FALSE 0 0 1 0 - - - - - - 1 7,8-dihydroberberine CPD-16870 19 Annuloline;Ficine;Isoficine;3'-Hydroxy-N-methyl-(S)-coclaurine;Nororientaline;(R)-Norreticuline;(S)-Nororientaline;(S)-Norreticuline;Oxycodone;Cephalotaxine;(R,S)-Norreticuline;3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one;4-Nitroestrone;Indicine;Intermedine;Isolycopsamine;Lycopsamine;Rinderine;Phenolphthalin C10570;C10594;C10601;C05202;C05317;C06516;C06518;C06520;C08018;C10580;C12329;C15018;C15362;C10326;C10330;C10336;C10347;C10378;C14223
M338T28 0.0458799354226579 0.00230454821109445 0.00216450216450216 0.00637219504182443 0.00565386624040257 1 1 1 1.73744517591907 Sc:Vv 0.685353895062272 0.0846277796045459 down 7116 M338T28 337.898273837574 337.895343085157 337.899854969489 27.603 26.659 30.08 18 18 5155 13343.696 1646.69622222222 4140.88461538462 7139.958 15986.6444444444 4902.325 934.5602 7556.54454545455 8366.31023529412 10230.4392857143 10938.9785789474 6011.52 3938.89633333333 19890.775 2292.8625 1859.17466666667 455.266874313354 3451.03248 2609.05714285714 3466.309 10.7998077392578 687.191851043701 496.305069923401 30.8971881866455 854.02952709198 411.157379150391 [M+2K-H]+ 260.979 110 5 71 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M338T302 0.198139781164714 0.00136136927745952 0.00432900432900433 0.004217554307007 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.18303916766335 Sc:Vv 0.162265848116807 0.101281450251439 down 7121 M338T302 338.025944888934 338.020299763106 338.029344670226 301.668 298.6 304.725 19 19 6493 24576.1222702702 8709.91603597005 14528.62505 11839.0956 14165.9376666667 3315.81600000002 6956.03345454544 6745.82777777775 7070.71319999998 6012.26290909092 7960.99459999999 8096.47379999999 9810.65175000001 6683.57466666667 14307.1390526316 20082.17925 5899.14449999999 8886.19034482757 8358.30177777779 8461.1014661287 5523.40536177786 3707.98050729852 1998.34538461538 2730.60831705729 3494.12541118421 3439.14894104004 [565][M+1]+ 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 8-anilinonaphthalenesulfonate CPD-13245 1 8-Anilino-1-naphthalene C11326
M338T33 10.7713658051702 9.59705474562517e-05 0.00216450216450216 0.000575676391042424 0.00565386624040257 1 1 1 1.53441286145712 Sc:Vv 0.116436461212263 0.0831327024159953 up 7132 M338T33 338.148463524077 338.145791275003 338.156765671491 33.412 29.254 53.502 24 18 11730 3027.32733333333 2972.86775080363 2883.72920966148 1882.43066666667 2071.39701901949 2599.11005074637 11096.7637333333 9086.82914285714 10599.1945333333 9569.10705882353 9517.976 10568.325 9940.91586666667 12444.296 2141.39 4038.98738861084 2025.26 4040.18627382914 4255.93538538615 3654.35149141947 13467.2415 47129.2665277778 61593.1766470588 26126.793 45643.4089655172 46476.9753428571 [M+3Na-2H]+ 271.191 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dextromethorphan;Anacyclin C06947;C08396
M338T426 4.22809651006646 0.00022267991152947 0.00216450216450216 0.00106554648752625 0.00565386624040257 1 1 1 1.19565976269517 Sc:Vv 0.20108388138167 0.161590436335005 up 7131 M338T426 338.142837582761 338.137777712878 338.144598305422 426.078 401.527 433.418 21 19 12986 3944.11555555554 6904.58468933105 3427.69413333332 2579.11911111111 6319.81962076823 7307.63280639648 20389.544 14834.9591818182 16027.8384444444 9099.58474999997 13896.9175 13978.1956 14165.36515 15549.7790909091 6540.99959309896 5741.94874482996 6593.07527272727 4785.30742857143 4412.34448242188 8835.79952392578 19347.397173913 17520.9786818182 33943.0743499999 38705.4800000001 48280.8159999999 41484.7358095238 [M+Na]+ 315.153 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M338T459 25.1524628008733 1.47881486208981e-08 0.00216450216450216 2.48377519051283e-06 0.00565386624040257 1 1 1 1.60277468196939 Sc:Vv 0.434051745525937 4.9825895917868e-08 up 7119 M338T459 337.979105979211 337.978679366353 337.979855991947 458.695 445.946 465.705 13 13 26836 3588.72497558594 2064.87544519761 2351.55112711589 3348.64879653033 5800.86383734809 2127.62172317505 1849.76529411765 49241.875 56592.9160666666 44594.9146666667 46129.28 63667.3814117647 48769.3197 33959.5882352941 1327.61077372233 721.966106414795 2159.46078132181 728.634048461914 1412.06316779642 1770.24604235197 76410.4092500001 112589.123333333 69602.8883333336 87039.5225714285 45214.0099999999 59573.7600000001 80 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Oxapyrazon;2,2',5,5'-Tetrachlorobenzidine C19126;C19533
M338T468 0.0634187517866506 5.04797722074677e-06 0.00216450216450216 8.13000934031778e-05 0.00565386624040257 1 1 1 1.65915558039543 Sc:Vv 0.403142162495988 0.259554189419266 down 7133 M338T468 338.174782937836 338.173571150847 338.179620783609 468.413 454.368 484.726 41 26 117985 582308.901176471 392101.511818181 382209.98173913 797604.873631578 956121.605193549 943341.360000001 1026942.64279167 461510.561749998 1098842.55886207 655473.703703703 622674.955714286 1230718.98745454 1123838.80607595 369073.418517242 277596.903703704 168085.721538462 324433.6645 528155.424588235 183421.409111111 301046.786666666 130250.029523809 91775.6399405941 28988.0958214285 17444.68 20626.4433333333 23880.7477777778 [568][M+1]+ 37 1 102 TRUE TRUE 1 score{0.8592}adduct{(M+H)+}name{Arg-Tyr}labid{n01595} 0 1 1 Arg-Tyr - Organic acids and derivatives - - - 0 - - 2 Olopatadine;Belladine C07789;C08518
M338T480 7.21362901768737 0.00017890144233402 0.00216450216450216 0.000902335588812127 0.00565386624040257 1 1 1 1.1842608217528 Sc:Vv 0.504116177986949 1.19124701461837e-08 up 7120 M338T480 338.020430195067 338.019472689444 338.023459728529 479.975 475.876 492.077 26 25 20476 34242.078375 4434.46342105263 13247.9984848485 34405.932121212 34136.5273333333 28689.33056 95380.5541750001 84579.3453333333 86343.332173913 113295.474914286 118331.78 235066.115368421 173863.18125 44645.4642857143 25537.5583043478 9002.42234042554 10091.9619645744 23759.9212222222 13596.8881481481 23883.2023061225 157752.687925926 229096.740319149 80715.92004 68870.6529999999 61937.8716666665 173721.166744186 [M+CH3CN+H]+ 295.986 [M+CH3CN+H]+ 295.986 120 13 159 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M338T500 0.201677987267021 0.00083896314394409 0.00216450216450216 0.00290342410623866 0.00565386624040257 1 1 1 1.25085999272607 Sc:Vv 0.280007647451204 0.221024656984334 down 7117 M338T500 337.898526900954 337.897093242179 337.899923768716 499.784 492.755 503.187 20 20 2019 6480.35883333334 6322.97639999999 5010.184125 5266.77199999997 4955.1965 3735.58646501814 3539.50419999999 2761.51466666669 2591.84177777776 1400.92615509033 3145.97953846152 2070.39067840576 2066.70046153847 3355.93499999999 4920.94688888891 6207.29809090908 5496.56023076924 5072.59888888889 5522.98594999999 5187.88714814815 831.0546875 1261.2275 2848.81535714287 634.962864802434 3202.78499999999 1650.991625 58 2 95 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Captan C14438
M339T3 0.161451882521554 0.00164620777494032 0.00216450216450216 0.00488009702722474 0.00565386624040257 1 1 1 1.33664176748266 Sc:Vv 0.599425478601774 0.271111175939364 down 7189 M339T3 339.344623264417 339.343180492731 339.345919626632 3.4235 0.796 4.644 18 17 7626 43290.9320796194 75129.5222083333 80860.2429782609 74172.5275 47181.2891333333 70342.65 48392.1217241379 44085.2916349684 41671.9055986446 42780.8593377386 12616.309 11527.1553636364 11820.0270909091 67167.5807368421 67466.9347755102 72293.5546666667 42817.68 43605.54035604 43361.5092342049 47497.5192379366 43808.3691288318 11967.7308333333 36703.4567222222 12415.6468333333 12404.5203333333 13443.2348461538 [569][M+1]+ 166 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M339T320 0.16320943001814 0.00174737391789819 0.00216450216450216 0.00510660580480461 0.00565386624040257 1 1 1 1.31395712256599 Sc:Vv 0.393929415645939 3.80044989669786e-09 down 7161 M339T320 339.056718836782 339.054965646923 339.061778263447 319.621 303.217 322.346 25 23 64119 95682.10205 127523.825263158 80625.0552153846 102273.861363637 100457.896153846 110531.756190476 72547.1512380951 79162.1052857144 73643.8341000001 68450.2370526314 69528.8405263158 111536.56 111388.425571428 169909.163666666 225495.422052631 152888.939 280999.071 217527.986666667 109612.747619047 92147.8326315787 40422.634736842 17974.6869545454 4602.87999999999 42637.5015767415 55839.8340164185 46528.1693771362 [574][M]+ [M+K]+ 300.101 25 15 380 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Chloropropylate;1-(5-Phosphoribosyl)imidazole-4-acetate;Coronene C19027;C04437;C19375
M339T40_1 6.39304727418848 0.000204776244130508 0.00216450216450216 0.000998156841725698 0.00565386624040257 1 1 1 1.19840680862562 Sc:Vv 0.314822692693908 0.194118914966611 up 7172 M339T40_1 339.12199581855 339.120696072592 339.123483476405 39.634 28.861 45.84 27 20 20875 19505.9050559998 10397.8637138815 6514.10823529412 9927.84207954407 14124.3702235975 4107.12542857143 27990.88775 37381.6358333333 56824.3298245614 37517.66025 62809.3334473684 60577.1497088608 66252.1941818182 35957.4121739131 10457.870443662 2395.965 60898.4826734694 1842.78090909091 5757.19185791016 18055.1310344828 93630.0501818182 86921.0106470588 70694.2324705882 59666.58375 54551.1910588235 76850.3064705882 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 10 glyceollin II;wighteone;glyceollin I;isowighteone;lupiwighteone;demethoxycurcumin;glyceollin III;codeine;(R)-N-methylcoclaurine;(S)-N-methylcoclaurine CPD-4406;CPD-6644;CPD-4405;CPD-6722;CPD-6721;CPD-12187;CPD-4407;CODEINE;R-N-METHYLCOCLAURINE;S-N-METHYLCOCLAURINE 13 Dimefuron;(-)-Glyceollin;Glepidotin;2-Isoprenylemodin;(-)-Glyceollin;Wighteone;6-(3,3-DMA)galangin;8-(1,1-Dimethylallyl)galangin;Glyceollin;Demethoxycurcumin;Sorgolactone;2'-O-Methylodoratol;Combretastatin C18783;C01701;C10049;C10360;C10422;C10542;C11576;C11581;C15511;C17742;C09186;C09774;C20268
M339T40_2 8.44407446719889 1.99413304595757e-06 0.00216450216450216 4.39045359949871e-05 0.00565386624040257 1 1 1 1.43975516689634 Sc:Vv 0.382025418827083 0.144839324583769 up 7178 M339T40_2 339.158114112153 339.155373250735 339.162889783696 39.56 23.627 45.34 32 21 6227 4882.17468207223 1934.6866 3225.23866666666 3001.73422727273 2002.77222222222 2269.8 5333.83607142857 9334.45517647059 8493.08288888889 11075.7644444444 8833.72333333333 17715.167755102 12021.5846470588 6907.96870588235 1448.392 5477.1834370931 6058.17426935832 4648.72169780731 7017.74940490723 2141.168 15432.2823529412 15086.3565 26952.338 19869.7701176471 22691.5885333333 22375.8725625 [M+H-2H2O]+ 374.169 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M339T405 0.254144136175027 0.0010440241643162 0.00432900432900433 0.00342483038500714 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.09334808016163 Sc:Vv 0.804838934311928 0.0523706676726395 down 7162 M339T405 339.057331328911 339.053176096585 339.061102706291 405.119 382.966 408.937 22 21 5126 15540.1281071429 6384.82089764139 4654.42096078431 13612.495 10004.3647619047 12452.796 5983.10826086956 5960.68537625399 4231.5179090909 8365.42116001674 8269.48125000001 6691.91777777779 15696.9185263158 28911.8842105264 13423.5948 7775.33 27184.654037037 9984.43652054795 11336.4277090909 10608.4285714286 6768.3694736842 14400.0384 4790.59231567383 20715.7409999999 6540.30739473684 16323.0884210526 112 11 353 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Chloropropylate;1-(5-Phosphoribosyl)imidazole-4-acetate;Coronene C19027;C04437;C19375
M339T418 0.0199517274809702 7.23842645197445e-05 0.00216450216450216 0.000469658828895495 0.00565386624040257 1 1 1 2.07313043514773 Sc:Vv 0.472213144446961 7.59234610216227e-09 down 7154 M339T418 338.986529564634 338.985801423192 338.987071073062 417.797 415.556 429.465 22 20 39167 120715.855 90197.2446315788 62202.4235294117 135718.992888889 95156.5924999998 86912.8473684209 196182.268333333 160340.50395 109449.23535 83346.8794736842 66897.8999999999 113568.651428571 124069.090263158 23969.56 121276.425705882 173302.174294118 148881.362526316 111870.632 104996.446611111 108711.783157895 5073.76802368164 899.587022781372 384.73735555013 2970.85683288574 1741.2785949707 2111.41616821289 [572][M]+ [M+H]+ 337.978 14 18 213 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M339T42 3.94077285462032 0.0142376179500511 0.00216450216450216 0.0279218806069643 0.00565386624040257 1 1 1 1.11021301121496 Sc:Vv 0.220804148055855 0.0683122766619968 up 7182 M339T42 339.198562884044 339.193025639876 339.202135805944 42.217 32.385 56.349 20 16 9017 5028.57768877815 7545.11645507812 728.097833333334 5906.68149044639 592.8 5607.58225631714 21119.076 23878.0904210526 19723.42 26313.8128 25913.343 31444.4421052632 35847.782 32294.9935 6634.17608087713 5469.53392430356 6442.79941679302 5049.07952137997 7115.84231948853 5390.99040744179 17243.30075 16736.928 22831.3905882353 47238.0065 26461.3141578947 30753.0949019608 [M+Na]+ 316.208 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M339T480 0.317306577738974 0.00414188239221332 0.00865800865800866 0.0101345334105144 0.0176845392272772 0.944444444444444 0.75 1 1.0060386657012 Sc:Vv 0.491735420919059 1.5678330830539e-08 down 7150 M339T480 338.876108367665 338.870683455219 338.881065387961 479.586 462.052 508.519 20 15 2551 8241.46552941176 1714.3425072564 5059.3361111111 5897.08851351351 5675.13052631578 12952.3271428572 1386.61305263158 3582.8917948405 3453.16650390625 2527.74545454546 2244.85 3827.45836724175 1042.26857142856 5277.42264705882 1797.13933333333 1849.62473337274 1175.6851272583 2690.82470588235 2778.23691474067 4223.81003289474 1548.39777777779 2230.35333333333 668.628797029194 1137.27784538269 832.459999999997 1762.07476923077 [M-2H+3K]+ 224.007 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M340T27 0.156103820928208 0.0231073835430207 0.0151515151515152 0.0421133945613539 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.17431909164308 Sc:Vv 0.591882436589685 0.178815870797067 down 7192 M340T27 339.895236951555 339.894192865313 339.896728015822 26.9935 26.207 28.669 16 16 1528 3633.94 233.037271499634 1340.64 1491.975 4584.256 1320.935 334.9605 2151.03272727273 2688.3264 3994.955 3470.866 1590.28 1329.779625 4710.59181818182 539.388148148148 432.900052751814 92.9673745291574 861.18 663.4 919.98725 635.227085590363 584.213026046753 130.760029384068 706.921367645264 36.7079432351249 111.029634748186 [M+2K-H]+ 262.976 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M340T275 0.148860533858843 0.000568811003382554 0.00216450216450216 0.00216284313284886 0.00565386624040257 1 1 1 1.47746912727809 Sc:Vv 0.458746376044883 0.238123715731705 down 7199 M340T275 340.058624182712 340.054121580797 340.061340273117 274.5315 262.332 277.035 26 25 12308 21020.656875 19642.4813134329 24437.2127407407 25889.3542352941 34818.9062000001 39008.2186666665 39875.2757000001 33549.4560923077 9551.92117647058 19220.5188 12197.9238 14942.8433125 28705.833 30322.7152380952 41961.767076923 19314.1911111111 28155.6555 20462.78 15121.193 52493.3506666665 14425.0596110026 7288.95755 8048.81573684209 39182.8933157894 3691.16571428573 12406.4865 [M+K]+ 301.088 15 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M340T31 12.4830156876231 3.02292985328664e-07 0.00216450216450216 1.23708191640156e-05 0.00565386624040257 1 1 1 1.65743819780279 Sc:Vv 0.102681874584204 0.0707047861144575 up 7210 M340T31 340.162160564364 340.154301036486 340.166522697865 30.769 28.742 40.188 25 22 13137 1752.176 4728.9994354248 2688.96576923077 2543.8621 2476.60235294118 2726.68739962578 12900.0710625 14898.2079744339 11981.3990769231 14507.19 13516.6792173913 12674.85625 11318.2637647059 10827.2757894737 26562.2025625 10403.4869945049 4639.6584 3000.53333333333 9445.12333333333 1755.9525 34852.2983333333 34749.2134736842 39793.600368421 53500.2222777778 47659.1131578947 37922.535 1 1 163 TRUE FALSE 1 score{0.8598}adduct{(M+H)+}name{Papaverine}labid{n01602} 0 1 1 Papaverine HMDB15245 Organoheterocyclic compounds C06533 61-25-6 4680 0 - - 0 - -
M340T360 5.64749601373213 0.0146412056966705 0.00216450216450216 0.028532513737072 0.00565386624040257 1 1 1 1.06433222090843 Sc:Vv 0.286659433284988 0.086882157052514 up 7195 M340T360 340.000930944863 339.999007914458 340.002864685384 359.6 355.484 360.849 13 13 19693 3259.07688395182 2111.25535583496 1615.25542195638 2820.09143066406 3081.29365030924 3469.59779103597 3316.43000000001 4038.34583333332 5169.58019999998 4816 6099.42375000002 5358.66785714288 6894.09224999997 7774.29656249999 2661.0856628418 2476.87958017985 2644.13612781871 4120.30554199219 2511.47109985352 2294.68531036377 7219.75545454545 8104.95774405343 69245.5918749999 13598.64 10798.1384615384 39518.262352941 [M+Na]+ 317.007 12 3 19 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Azinphos-methyl C11018
M340T390 16.3354753734259 2.61437398729571e-07 0.00216450216450216 1.14691026002372e-05 0.00565386624040257 1 1 1 1.63523617989473 Sc:Vv 0.142791072028524 0.114594832805688 up 7193 M340T390 339.982436173333 339.981341408786 339.98318504211 390.241 376.737 392.26 15 14 16519 1523.96742876838 2008.4849899292 2146.17957827919 2134.53439009817 1535.15071614583 2037.84070466694 12351.581 8684.31882352942 11572.53425 10328.5489411764 11645.4595714286 10572.1618181818 11528.8006779661 13673.73 1900.96881103516 1625.99336412218 1615.01191880968 1053.7428894043 1340.66094360352 1688.64318847656 43485.812173913 72978.688095238 27183.9857142856 66984.7933333333 35886.669 34672.7790000001 95 1 53 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Phosmet C18756
M340T418 0.118426904314257 6.65661396852198e-05 0.00216450216450216 0.00044290781226889 0.00565386624040257 1 1 1 1.5340241021166 Sc:Vv 0.414012047469832 0.0577267356517679 down 7194 M340T418 339.989950326657 339.988006132489 339.994433970127 417.8 416.256 433.29 21 20 4997 13913.7484210526 10229.1212 8616.17647058825 14813.712 14981.4763636364 15044.9505 18329.8324516129 18424.52095 11431.0266666666 10186.2666666667 8164.17333333334 12673.4336842105 12432.22325 3003.47846536075 13395.791117647 20936.9735882353 20481.92 14960.8416666666 14101.6810526316 16040.2482142857 1037.01714285715 1989.30893135071 1797.3779296875 951.894880022321 858.467071533203 1898.68008041382 [572][M+1]+ 14 2 13 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Meclofenamate;2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1-carboxylic C02996;C15249
M341T119 6.7084097729446 0.000187873470894562 0.00216450216450216 0.000934755987011159 0.00565386624040257 1 1 1 1.20709907730393 Sc:Vv 0.254043779622008 0.252543725368053 up 7245 M341T119 341.137731926297 341.136563833145 341.138653685506 119.467 110.129 134.049 19 18 25439 22863.0002241135 3594.16142105263 16884.1199344137 14161.7524886593 11797.9108294863 23315.8825766824 72510.4101351352 63899.5326666666 114858.876721311 73111.8733548387 50358.3635 87576.8724210527 85958.7351499999 92059.041 40672.92534375 8209.15408773983 113435.627027027 2641.0778 7199.14166092873 24798.4928 165857.266615385 300035.196176471 67213.504 169637.09862069 79966.4408475436 163713.508222222 181 8 297 TRUE TRUE 0 0 1 0 - - - - - - 5 desmethylxanthohumol;sophoraflavanone B;(6αS,11αS)-4-dimethylallyl-3,6α,9-trihydroxypterocarpan;(6αS,11αS)-2-dimethylallyl-3,6α,9-trihydroxypterocarpan;tributyrin CPD-7120;CPD-9440;CPD-4403;CPD-4404;CPD-13014 10 Glepidotin;6-Prenylnaringenin;5-Deoxykievitone;(+)-Galbacin;Glyceocarpin;4-Glyceollidin;Desmethylxanthohumol;Sophoraflavanone;Zearalenone;Tributyrin C09753;C09832;C10418;C10616;C15509;C15510;C16416;C18023;C09981;C13870
M341T171 4.91054988799295 0.00243380516351058 0.00216450216450216 0.00664674734201949 0.00565386624040257 1 1 1 1.07032846790101 Sc:Vv 0.2892348881123 0.267394053731901 up 7235 M341T171 341.05748202478 341.054909800237 341.059789218698 171.255 160.127 175.816 20 16 29243 5214.2825 11911.7820859163 11094.8981428571 1658.15328571428 11067.4715881348 12778.785313359 9835.55286666667 16398.5091025641 16607.0781290322 16330.3066666667 9922.87058823531 18113.9580344827 9162.27 9965.38933333334 16095.508 199778.771166667 2214.667875 9121.47587076823 25300.2456250001 10130.1687825521 38559.1178429645 33630.2940100098 22664.7863103448 34214.496723175 87015.8145345052 72765.8361947196 9 2 392 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Pyriftalid;Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide C18485;C14853
M341T28 0.214781886098555 1.68563315551692e-06 0.00216450216450216 4.06106332160092e-05 0.00565386624040257 1 1 1 1.24493919450197 Sc:Vv 0.497962760219382 0.237757288282496 down 7230 M341T28 341.017180035488 341.015243993947 341.022717561857 28.273 25.687 45.852 23 22 3158 9823.35005555556 9164.10234090909 11861.3115789474 8880.12052631579 8157.47031578947 13026.5871428571 5081.1675 4585.36549873352 5727.81958604895 3965.79159250259 3052.431 5410.625 4147.86375 11435.1259661017 11790.8871428571 11879.2322222222 7477.82684210526 9128.25315789474 8911.75021052632 8663.472 5372.9465 4434.009 4672.701 6080.08355263158 3359.1915 3660.05769230769 [M+NH4]+ 322.985 110 1 108 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M341T302 0.126060576064268 0.00847080662944275 0.0151515151515152 0.0181162135235317 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.24894801953044 Sc:Vv 0.691448523269324 0.0386449716695357 down 7221 M341T302 340.604377875712 340.596904920771 340.607783834895 302.232 300.636 311.925 17 17 12645 3099.39545454546 22186.444 6182.13333333333 32324.9894285714 22096.7999999999 38179.5262499999 17251.6403076922 8796.50528571425 5626.2274017334 4801.28352 3700.11557142854 7077.23293304443 4465.941 1704.77145767212 3748.84959411621 2429.17119999998 8254.07285714284 7935.43500000001 8174.27285714277 3379.79041205512 2998.67642211914 1129.72129440308 1470.48 1545.75813293457 3558.50633333333 1914.26660834418 [M+H]+ 339.604 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M341T309 4.96321712450404 0.00835122225714847 0.00865800865800866 0.0179235706603312 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.15670401950169 Sc:Vv 0.521736139997051 3.5112898474821e-08 up 7242 M341T309 341.119683631592 341.112416940947 341.126589787701 308.5365 289.931 323.573 18 17 36984 26077.3291282654 7018.10666666669 20412.4687744141 2925.80999999999 19192.5559590658 3180.87 15140.3095789474 19170.762 42108.6917647059 60848.64 60256.1746666666 24529.3013333334 28470.3789090909 25831.8256388889 53767.716003418 29415.7281941732 41903.4338951111 4102.76733333333 6429.15 32344.2037200928 123404.529473684 167588.890526315 22636.7643642426 24708.8857499999 40360.3531208038 40041.5633333332 [M+NH4]+ 323.089 35 1 14 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M341T31_1 6.21713609339576 8.15072718957615e-08 0.00216450216450216 5.95205587377931e-06 0.00565386624040257 1 1 1 1.33230623285834 Sc:Vv 0.153403632485453 0.0480984585023447 up 7239 M341T31_1 341.101754112936 341.09527946921 341.104673220874 30.607 29.254 41.454 21 16 26886 7737.94758447011 5486.29330749512 4932.69149371556 5638.37473583221 5514.21968460083 8421.91898790995 14301.4570666667 12173.8326923077 9851.49118181818 11727.2038571429 10279.8352941176 9416.59727272728 11354.7369166667 13972.5165833333 4231.4944 10263.2809714286 6258.93053201529 5207.48370126577 3285.28887939453 3546.10501582806 55385.9316666667 74690.119 62525.5524 60521.625 78970.1888888889 71278.08 1 1 351 TRUE TRUE 0 0 1 0 - - - - - - 1 6-O-methylnorlaudanosoline 6-O-METHYLNORLAUDANOSOLINE 6 Dihydro-O-methylsterigmatocystin;Psorospermin;Methylophiopogonone;S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine;Paeoniflorigenone;Paeonilactone C03944;C10090;C17473;C14877;C17453;C17456
M341T31_2 13.3684890229478 3.53472819264503e-05 0.00216450216450216 0.000292069018993515 0.00565386624040257 1 1 1 1.61896754950926 Sc:Vv 0.076091822326161 0.0721245699157919 up 7247 M341T31_2 341.173423034042 341.17185227213 341.179125634516 30.741 29.834 39.902 17 16 15300 4430.74957323074 3043.98573194231 723.470181818182 3963.02752506032 3946.74291954041 3793.68734808529 20670.1811052632 20330.233875 17471.5027142857 20561.3866666667 16744.6 17498.85 20213.9805789474 18871.1122857143 1356.55 5179.98688417323 6539.88207469267 4513.9985554639 5863.39170956612 4423.10949168486 31961.3047894737 32582.416 101341.254590909 51284.68575 70665.701 64075.0133333333 [M+CH3CN+Na]+ 277.162 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M341T361 0.08870259605533 3.03270267728924e-07 0.00216450216450216 1.23708191640156e-05 0.00565386624040257 1 1 1 1.44560499162324 Sc:Vv 0.156214717811383 5.18227066738805e-09 down 7231 M341T361 341.044749924741 341.044328354265 341.046176917328 360.709 357.54 364.147 20 20 24210 51980.7374565217 89218.5039583335 150022.942363637 52679.5720370371 67036.3743870967 66437.9259333333 48199.4538000001 38825.3817333334 36087.6978148148 37175.4833333333 35062.4711111111 26839.944 31387.3656666666 34380.7238965518 138753.866 163658.16175 78416.470625 230291.56 158826.953421053 75261.2953125001 8787.95398627387 7907.69145870209 16862.3530978499 7213.22656860352 10008.260445731 11155.7821284703 [576][M]+ [M+Na]+ 318.058 51 11 59 TRUE FALSE 0 0 1 0 - - - - - - 7 (6S)-6-fluoro-5-enolpyruvoylshikimate 3-phosphate;(6R)-6-fluoro-5-enolpyruvoylshikimate 3-phosphate;carthamidin-7-methyl ether;(2S)-hesperetin;2,5,7-trihydroxy-4'-methoxyisoflavanone;homoeriodictyol;cis-(-)-7,2'-dihydroxy-4',5'-methylenedioxyisoflavanol 6S-6-FLUORO-EPSP;6R-6-FLUORO-EPSP;CPD-15634;CPD-7072;CPD-5421;CPD-7071;CPD-14741 7 Hesperetin;Homoeriodictyol;Haematoxylin;Nanafrocin;Ferreirin;Dihydrokalafungin;Homoeriodictyol C01709;C09756;C09931;C10377;C10419;C12436;C16405
M341T383 0.226727316298213 0.00343253702041777 0.00216450216450216 0.00870874789578156 0.00565386624040257 1 1 1 1.18251496370336 Sc:Vv 0.177216228363972 0.151669317117685 down 7232 M341T383 341.045019497134 341.037300300931 341.04580637216 383.196 374.763 386.034 14 14 6835 24959.975862069 37053.0044705882 36930.8466131037 38070.7005405406 32908.6415428572 25225.7215 26769.592625 23343.7722129822 23197.9946508408 26153.3382924398 15200.3488928571 21132.96575 28124.785 26853.9093017578 30486.9850000001 88894.3602105264 53489.0369974772 62953.3287096775 28947.7560000001 29615.309935539 15669.106950431 22118.3116699219 11861.7639587402 14014.1847589666 2773.70142857143 3634.14857142857 [M+Na]+ 318.056 160 7 59 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M341T485 0.141930704944721 9.70920539815359e-06 0.00216450216450216 0.000121956333190269 0.00565386624040257 1 1 1 1.49331327065543 Sc:Vv 0.11245928564015 0.102090636219481 down 7238 M341T485 341.096930628382 341.090171019493 341.097691907234 484.678 479.755 493.45 19 19 9895 51517.3658529412 12879.1426956522 22410.47568 24893.6398095238 23054.6113636363 24743.938 10312.74655 8824.79444444447 11947.5789473684 10200.5846 12287.7485714286 10774.9518459154 11325.110631579 10977.5455263158 9146.45262500002 9289.23830434783 11210.23072 11847.7152380952 6208.78604634603 9704.96 3969.19714285714 5807.88215128581 4317.60082477072 5048.2830578032 5706.60388183594 4792.77380480085 [M+K]+ 302.129 [M+H-2H2O]+ 376.116 132 1 66 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M341T97 0.194074175134475 0.00874860353453435 0.0151515151515152 0.0186067960211812 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.35872777310608 Sc:Vv 0.658616556179578 0.291975243178952 down 7222 M341T97 340.929556205929 340.928202514447 340.930898844429 97.2705 82.995 113.245 30 17 18332 16229.446075 1818.60562992096 16147.2405405405 9914.28764912281 5055.55066666667 1828.13114728426 23997.6268571429 13620.0882352941 11601.7494545455 26770.3777297297 13301.7395 53836.3542289157 66293.7673815789 44976.8511235955 141177.142240506 143455.625555555 2504.57709090909 9865.88513513513 33003.9032156863 8320.7718639071 296.128392127252 151.411818018499 22134.083784901 372.052378738136 593.848266601562 1260.03822643726 [M+CH3CN+Na]+ 276.913 [M+CH3CN+H]+ 298.895 88 2 218 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M342T308 5.35164264016539 0.00505721792488778 0.00216450216450216 0.0118678066153504 0.00565386624040257 1 1 1 1.41553725643518 Sc:Vv 0.186448113485852 0.127677934484383 up 7271 M342T308 342.115341592203 342.112058498277 342.121746312793 307.952 303.382 322.346 19 19 28532 28972.2745666504 33709.9814860026 3979.96030769232 4876.96607692305 3811.80584615387 27225.7617572985 38890.9443 35522.6561999999 42311.1903913044 40817.9643636365 56773.1691627907 42183.8670000001 42874.0846875 30425.9999999999 7839.412 16153.0942721897 13660.2544761905 24739.4435458713 15118.3683363971 24439.4417317708 132236.764266667 110261.365297297 70381.8461111111 79434.5519999999 108228.21775 90157.9442105263 35 9 227 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M342T31 8.66005837876314 4.20112343844286e-05 0.00216450216450216 0.000328408299639446 0.00565386624040257 1 1 1 1.57665347065601 Sc:Vv 0.243684260449604 0.235997216689827 up 7282 M342T31 342.173290149396 342.163652679899 342.17609947297 31.229 29.254 38.72 14 14 7101 3228.86760801427 2093.84876098633 885.643636363636 3597.37108018663 2462.85966932774 2926.90684284883 7191.07664285714 6452.92107692307 9508.62232258064 7052.88421052632 4485.94221052632 8133.1965 7689.6834375 4653.82436842105 6168.55486402512 3666.76665242513 3362.96744133444 2867.45706558228 3791.47190719181 3180.14866065979 22547.4927142857 21211.88175 28843.9944674174 27692.2795909091 28938.2311111111 24998.73 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 dihydropapaverine;S-tetrahydrocolumbamine CPD-15800;S-TETRAHYDROCOLUMBAMINE 7 Isocorypalmine;Naltrexone;Caseadine;Cularine;Isocorydine;(+/-)-Pavine;Chloroquine C04118;C07253;C09377;C09411;C09549;C20771;C07625
M342T407 0.183690680291692 0.000948277846103753 0.00865800865800866 0.00318722202305369 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.31287699613097 Sc:Vv 0.549056127168237 0.130685398486192 down 7262 M342T407 341.998988415841 341.997461424813 342.011176382187 407.224 402.673 421.686 23 21 10252 30679.47575 20051.7670588236 6662.52632141113 32490.1071428571 35218.6038184533 29815.7559683663 23033.4138666667 12058.8929333334 15611.8358571429 11851.3066666666 13927.8555555556 28083.648 40627.2599999997 9561.58947368422 29038.3470588236 25602.7053076923 7468.26826086956 31392.4263157894 35214.0066666667 23820.043 6109.85142857141 3239.61572011312 4984.23184615386 5498.96180419922 9349.39384615381 8682.53538461539 [M+Na]+ 319.018 16 6 92 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2,6-Dichlorophenol-4-(1,4-naphthoquinone C01285
M343T135 0.185495747200491 3.97324696561264e-05 0.00216450216450216 0.00031713146350786 0.00565386624040257 1 1 1 1.32955691168501 Sc:Vv 0.36860628889523 0.16333008847039 down 7302 M343T135 343.034818533272 343.025823017791 343.03812538476 135.2855 125.592 155.265 18 15 2839 7023.96284404554 6377.54708571429 4463.5275 8313.02446153846 16830.1958571429 10182.2026267674 7154.46207142857 7201.16 3761.72924999999 2603.838 4035.01366063168 7173.78682352943 8230.29456521739 4310.96025000001 4563.90314285714 4662.71038461538 2689.42374460321 6912.78708061805 3525.32794117648 4690.43999999999 3164.55698649089 2440.4250869751 3154.75296401978 2325.76920760305 2957.2944539388 2969.33699462891 13 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 5-Fluorouridine;Tetrangulol;Melphalan;Merphalan;Medphalan C16634;C12397;C07122;C19256;C19442
M343T150 3.8931516333203 0.00245038241097401 0.00432900432900433 0.00668115630932779 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.05482430557935 Sc:Vv 0.301009137143696 0.241909409284094 up 7320 M343T150 343.152905055569 343.152305319807 343.154515681664 149.609 136.069 154.58 19 19 13377 37886.7609638887 24248.6414741067 22903.1512451172 23973.5995256696 11528.4254347826 88993.9742727273 82239.3401190476 75771.515925 46587.7800869565 49504.9997619047 101908.534385965 80004.051 66614.2389999999 41841.6353 24774.5966 16430.8522949219 45584.1626273707 12803.5719259259 10012.2592105263 26374.5708918254 116253.046709677 114234.055909091 223287.34875 198767.72608 71849.9104285715 51525.0540000001 102 8 197 TRUE TRUE 0 0 1 0 - - - - - - 1 5'-n-propylthioadenosine 5-N-PROPYLTHIOADENOSINE 7 Phaseollidin;Deoxymiroestrol;3-Linalylflaviolin;alpha-Zearalenol;beta-Zearalenol;Zearalanone;CPX C05229;C18164;C20984;C14750;C14751;C14754;C13709
M343T24 24.9551906955973 0.00520500082563773 0.00432900432900433 0.0121491353398894 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.55135721912771 Sc:Vv 0.731527391766023 0.114172600146758 up 7305 M343T24 343.073749318638 343.07268412419 343.084052881253 23.639 23.064 31.369 18 18 55301 1347.4944 568.923261305865 485.688907623291 642.8278125 1926.799 1084.684125 1497.49684615385 2198.87485714286 1561.35107692308 3069.495 4112.325 1594.41068181818 1106.508 6920.80085714286 2787.00426666667 1814.46714285714 556.805574417114 1697.91470588235 558.159428571429 851.938222222222 55125.6960271689 2875.55 11084.5227272727 37249.6183567047 6712.62628728693 4027.72887229919 155 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Coumachlor;Imicyafos C16805;C18469
M343T31 3.7306340686336 0.0144907305214439 0.00216450216450216 0.0283217005149707 0.00565386624040257 1 1 1 1.12765835463933 Sc:Vv 0.188973154061516 1.65250474070277e-07 up 7322 M343T31 343.189167736567 343.183130293011 343.196652929018 31.255 29.834 45.852 20 19 13054 3582.02087831497 6339.91893518888 738.438827586207 11561.9016748667 6068.20688883464 18108.9973258972 5851.591 11198.6728421053 11389.7972962963 10611.3441176471 11619.3333333333 10868.43125 9793.34 10130.1811764706 8096.60353257921 1970.76 1223.38285714286 4837.08605238971 1385.0297 3483.27344444444 28346.885 24098.7555555556 25645.23 36404.184375 33826.2063157895 34470.438 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 oryzalide A CPD-16665 3 Testolate;10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane;Monocrotaline C01618;C09685;C10350
M343T318 12.5497796912175 5.79487999118044e-05 0.00216450216450216 0.000403138485540286 0.00565386624040257 1 1 1 1.59992559262462 Sc:Vv 0.36318124515065 5.57977141647211e-08 up 7309 M343T318 343.100403409685 343.094317919574 343.107093693174 318.153 300.817 322.883 17 17 18247 13190.312157126 6125.55882352941 15177.4516639709 9156.58923809523 11460.4509133732 8501.45255813955 22945.2702711864 14785.226 18038.9526315789 12094.1294117647 19851.1799172794 23604.1544444445 6850.77765517241 25713.0992000804 10529.3035555556 16478.8406143188 27921.5879516602 2872.35 11580.8129170736 34513.1689183852 45134.0999999998 65101.4445714284 21303.8933333335 54162.8397000002 38396 28210.69125 25 2 342 TRUE FALSE 0 0 1 0 - - - - - - 1 1-O-caffeoyl-β-D-glucose CPD-16550 3 Caffeic;1-Caffeoyl-beta-D-glucose;Nopaline C10431;C10433;C01682
M343T32 92.0421050347551 1.31273347436956e-09 0.00216450216450216 6.69445785665183e-07 0.00565386624040257 1 1 1 2.06168368005058 Sc:Vv 0.129758862203509 0.12961032004705 up 7314 M343T32 343.117156245806 343.115857957953 343.125415174931 31.696 28.758 44.106 23 17 113196 5549.50623939151 2188.41280193329 2434.43979072571 2070.9 4932.48253250122 3524.06600461687 148595.80884375 114159.703 112072.264166667 127120.824444444 161785.17 123303.006 133665.620666667 135310.592095238 7360.5025156339 2926.5116 4363.24536278134 1233.904 2749.92683001927 2702.50923828852 298309.061818182 435886.688898305 640967.439 277212.54 491717.489 375665.3285 [M+K]+ 304.163 2 9 832 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Discadenine C01804
M343T325 0.285213522983244 2.19487045323857e-05 0.00216450216450216 0.00020660602016594 0.00565386624040257 1 1 1 1.0842552832892 Sc:Vv 0.106210094604756 0.091936706462215 down 7299 M343T325 343.018363650261 343.017509437853 343.019502603524 325.379 323.052 329.326 25 25 19632 62920.5131578947 32993.4749999999 59507.7839999999 26873.5743157895 50690.6383333332 52629.3629473683 32389.4197894736 36913.8547222223 41531.9504444446 39468.1412631578 36899.2680000001 43872.0683333334 34902.6678 35616.02 44998.0168000001 43322.43225 60513.2589473685 31738.381263158 8454.65384210526 45693.5769230768 26192.469 24456.4390000001 14214.9075317383 12723.37368 11571.6378947368 14049.3907058824 47 4 31 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Phenthoate C14429
M343T33 31.3775827307696 8.10711269701352e-07 0.00216450216450216 2.46002490326681e-05 0.00565386624040257 1 1 1 1.81868842790637 Sc:Vv 0.281687681118393 0.294698799172686 up 7318 M343T33 343.153352715172 343.15228507821 343.166394089939 33.16 30.051 56.31 30 22 285200 4610.76611631057 9256.90709090909 4810.2032 11004.5066666667 6315.94334220886 18334.3463333333 162258.612631579 45602.203 139654.583947368 152930.852631579 157345.2 158618.288631579 160032.811105263 157703.138823529 11077.2908058167 5824.34444444444 61143.11525 5154.44399197896 4627.44578947369 17625.8981694915 380236.047315789 394135.455157895 363959.22645 940363.0443 359474.627368421 460359.727592593 34 2 691 TRUE FALSE 0 0 1 0 - - - - - - 1 5'-n-propylthioadenosine 5-N-PROPYLTHIOADENOSINE 7 Phaseollidin;Deoxymiroestrol;3-Linalylflaviolin;alpha-Zearalenol;beta-Zearalenol;Zearalanone;CPX C05229;C18164;C20984;C14750;C14751;C14754;C13709
M343T330_2 0.215795689093073 0.000156014167925284 0.00216450216450216 0.000819231162258851 0.00565386624040257 1 1 1 1.27667788615287 Sc:Vv 0.409847083292785 0.123051083412915 down 7292 M343T330_2 342.940702387547 342.935451843853 342.945752008084 330.112 325.026 337.447 19 16 1230 4552.1851272583 2443.40181818182 5348.90836363636 3943.74028431286 3050.59066666666 3385.5464 3970.50852380953 3303.05738830566 2965.59161055715 1486.15636363637 1718.3481 1564.03808 3211.21511358964 4568.67521514893 3081.8196762085 2585.43547826087 1259.33999999999 724.767999999999 2235.35599557977 1993.01666666667 1622.263875 4773.69956249999 3428.49277801514 3631.29900000001 1389.20666666667 3519.75 [M+2Na-H]+ 297.967 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M343T374 20.633879588722 5.02249921131039e-05 0.00216450216450216 0.000367319368981261 0.00565386624040257 1 1 1 1.66883251882599 Sc:Vv 0.113723263940146 0.0727825758661809 up 7315 M343T374 343.122641550226 343.122142874419 343.123717511088 373.527 371.037 378.254 14 14 73311 14377.0201629639 13410.2428533381 12610.0076206752 12383.3714655096 13047.2886672247 13488.4671363831 278233.196142857 220712.113999999 197968.737272727 197362.243636364 209235.228571429 188873.584782608 208808.167272727 207742.750909091 23008.319224482 22646.5615905762 19150.3322920366 23322.0536221591 10262.4999336574 16361.5128229315 229622.773318182 140338.268181819 380605.289869566 626808.1 439812.052571429 465429.110842105 [579][M]+ [M+H]+ 342.116 3 12 44 TRUE FALSE 8 score{0.9591}adduct{(M+H)+}name{Sucrose}labid{S0033};score{0.8789}adduct{(M+H)+}name{D-Maltose}labid{S0143};score{0.8768}adduct{(M+H)+}name{Cellobiose}labid{S0331};score{0.8551}adduct{(M+H)+}name{Trehalose}labid{S0313};score{0.8472}adduct{(M+H)+}name{4-O-.beta.-Galactopyranosyl-D-mannopyranose}labid{n01620};score{0.8335}adduct{(M+H)+}name{Isomaltose}labid{S0341};score{0.8159}adduct{(M+H)+}name{3.alpha.-Mannobiose}labid{n01632};score{0.8006}adduct{(M+H)+}name{D-(+)-Melibiose}labid{S0303} 1 score{0.8687}adduct{(M+H)+}name{Sucrose}labid{S0033} 1 8 Sucrose;D-Maltose;Cellobiose;Trehalose;4-O-.beta.-Galactopyranosyl-D-mannopyranose;Isomaltose;3.alpha.-Mannobiose;D-(+)-Melibiose HMDB00258;HMDB00163;HMDB00055;HMDB00975;-;HMDB02923;-;HMDB00048 Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;-;Organooxygen compounds;-;Organooxygen compounds C00089;C00208;C06422;C01083;-;C00252;-;C05402 57-50-1;69-79-4;528-50-7;99-20-7;-;499-40-1;-;585-99-9 5988;10991489;10712;7427;-;439193;-;440658 14 galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 36 Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336
M343T462 3.55310119950157 1.80289481486754e-06 0.00216450216450216 4.16436823937087e-05 0.00565386624040257 1 1 1 1.15769119430467 Sc:Vv 0.249521320984892 0.247445143719772 up 7297 M343T462 342.996625210654 342.995107515681 343.001968460337 462.439 447.157 482.366 16 14 5774 4984.50146484375 3355.14509914232 4359.91461181641 4502.21070098877 4900.476375 4275.55413552989 4911.53233333333 10444.29905 10518.1095 11992.5803846154 9916.25776190478 10710.99976 7231.39276190475 8510.44566666665 8840.33294677734 5347.66035262398 5289.76620483398 4884.87787882487 3282.64758300781 9322.7454117995 21369.658 25855.1865 17397.4185 24646.4 15075.0593103448 16485.561 [M+H-2H2O]+ 378.01 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M343T509 5.53074378589464 0.000444318021439744 0.00216450216450216 0.00177561080151838 0.00565386624040257 1 1 1 1.11881733372449 Sc:Vv 0.153974262969114 0.100374090886015 up 7296 M343T509 343.008450153171 342.995612309272 343.009750802027 508.571 493.386 512.879 13 13 3583 3012.74388677424 2655.5753942419 1367.5995 2978.25055486506 2615.75563742898 4160.3134765625 7774.09043478263 6820.82537500005 6911.57199999996 8732.21465648304 6272.33718749998 8380.10580444336 8993.08287880637 9331.27464705885 12744.2927200883 8078.68668212891 583.731666666671 6479.81931072733 1255.33438461538 12556.1154237945 18149.7931081081 24838.3275 11498.9125777778 61821.7341234567 13357.1784761905 16708.8173214285 [M+Na]+ 320.021 90 1 53 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M343T533 0.0863850038674084 7.43781570186298e-06 0.00216450216450216 0.00010342377259392 0.00565386624040257 1 1 1 1.48036696443413 Sc:Vv 0.22206529400218 0.217492042924349 down 7325 M343T533 343.233304693665 343.229929918548 343.234717674986 532.915 528.858 539.065 23 23 4443 8849.4078181818 11232.4213953488 7181.13311111104 18259.857488372 15697.0028076923 14201.0535686275 6646.17980000009 14252.130612245 12204.3219152542 12148.1080465116 14125.9211923077 10455.2091428572 14332.373375 13657.1951111112 23937.7366052632 25580.4374 31181.7358695653 21661.8543809524 20352.622909091 25297.5875384614 2962.05496920072 890.710799999998 2293.14838277883 1247.4 1933.26389122009 804.526875000001 87 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M343T99 0.150659485499679 0.00675848303638471 0.0151515151515152 0.0150662656539202 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.32391348012086 Sc:Vv 0.520051768381205 0.183938360842393 down 7291 M343T99 342.927700924178 342.926941477421 342.929612596501 99.359 82.49 110.531 24 18 24456 6618.73860869566 2274.24222226686 15301.0509473684 11468.13525 16467.1650632911 2194.21065761618 8851.82464705883 20291.2156097561 55307.2768181818 47998.5107162162 19531.8204285714 36457.713372549 62226.7375172414 41547.61325 73352.9796 674748.670888889 660.991999999999 15917.1834117647 49063.9141758242 8085.40891914368 427.904526039406 306.059297865716 24400.9924285714 703.418625843676 1506.66156959534 2045.76904055947 [M+CH3CN+Na]+ 278.912 [M+CH3CN+H]+ 300.894 88 2 157 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M344T242 0.20687874723107 0.000886203707712365 0.00216450216450216 0.00302123295333197 0.00565386624040257 1 1 1 1.13856101697754 Sc:Vv 0.0735294151205498 0.0655015688796104 down 7330 M344T242 343.936812060793 343.935414260109 343.937698781892 242.377 234.449 245.88 24 23 6243 34524.756 15967.1417647059 65754.36 42924.5313414635 40820.8987878788 12916.3676363636 31877.896 34359.4279354839 29271.1967586207 34966.5752666666 35815.646 32826.04625 35776.8626086956 30492.2975625 40789.6052142857 61354.222125 13475.19525 27395.9003846154 18823.0880714286 17879.5584 14997.3757142857 6797.10199031123 7298.35173913043 10766.5746459961 6620.29333333333 10503.659399784 [580][M]+ [M+CH3CN+Na]+ 279.921 [M+CH3CN+H]+ 301.903 65 3 168 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M344T246 4.24328564429312 0.00327735395990439 0.00216450216450216 0.00838195573343396 0.00565386624040257 1 1 1 1.06378408797605 Sc:Vv 0.265083428620735 4.33735986670771e-09 up 7351 M344T246 344.155734224451 344.149836421042 344.161709046725 246.382 230.445 263.393 17 16 3069 2319.73666666666 5897.32285714286 6703.86815071106 6412.9748372093 4737.44230769231 5724.22641645159 6419.85881250001 7136.44418334961 6620.949010849 6485.71838378906 7468.99457931519 11194.8408510638 4581.84711111111 7534.56881250001 6077.81400000001 6631.51741943359 5238.492 1398.99690909091 2793.7989090909 12070.4888888889 14839.426952381 35480.4129130434 7378.17666666666 7569.38597005208 8458.66600036621 10681.5389473684 [M+Na]+ 321.167 94 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M344T306 0.0533299063330136 0.000618186375712117 0.00216450216450216 0.00229709773048273 0.00565386624040257 1 1 1 1.88739962692395 Sc:Vv 0.355647190794514 0.240795115209008 down 7338 M344T306 344.086378617556 344.082689155917 344.096730558908 305.778 298.416 313.868 26 25 55722 260677.873354839 275807.332222222 347170.345444445 165275.460571428 172545.353555556 234401.995263158 111044.188791666 87713.8701666668 67770.4478181819 60095.81136 40561.0352608695 67978.2999999999 52860.0575999999 36031.0589333334 24657.8930769231 15649.1271111111 61163.7676363635 113543.738666667 31483.8878362746 44134.4314230769 4069.22727272727 1335.53819999998 7839.90888888889 18904.5476521739 18802.0602539682 16190.527027027 [582][M]2+ 50 16 790 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M344T316_2 0.0458092590929628 0.0104963365859637 0.00216450216450216 0.0216538742307731 0.00565386624040257 1 1 1 1.34710138699672 Sc:Vv 0.563404790682727 1.01262589068389e-07 down 7344 M344T316_2 344.130891658665 344.120286329324 344.133619233118 315.5045 303.291 318.504 16 15 35937 2993.136 124416.837983704 8449.00000000007 17555.4518181818 3631.18139999997 94071.5603942871 51756.9606666667 43529.8405151367 22998.5144615384 51010.112374442 25633.3564333333 3004.365 43885.3510829381 13354.7265185185 27562.6785491943 23268.6234130859 33046.8571980794 3641.02199999998 5651.29055555555 11194.338 46535.0364059448 13989.844 29353.4427058824 27599.9117431641 12578.9055000001 15862.052631579 36 9 103 TRUE TRUE 0 0 1 0 - - - - - - 4 4-O-β-D-glucosyl-4-hydroxycinnamate;cis-coumarinic acid-β-D-glucoside;1-O-(4-coumaroyl)-β-D-glucose;trans-β-D-glucosyl-2-hydroxycinnamate CPD-457;CPD-7417;CPD-8674;CPD-459 7 Salbostatin;4-O-beta-D-Glucosyl-4-hydroxycinnamate;trans-beta-D-Glucosyl-2-hydroxycinnamate;cis-beta-D-Glucosyl-2-hydroxycinnamate;4'-O-beta-D-Glucosyl-cis-p-coumarate;Bilobalide;p-Coumaroyl-D-glucose C17698;C04415;C05158;C05839;C06739;C07605;C16827
M344T317 0.168996947521916 0.00023761044068673 0.00216450216450216 0.00111520397251652 0.00565386624040257 1 1 1 1.29025354943816 Sc:Vv 0.48322336344452 0.0470020564213577 down 7334 M344T317 344.031206695267 344.022300592464 344.032444209317 317.096 300.047 325.264 27 25 70567 36499.98 59938.9486666664 30070.5142857144 57638.6877179487 69694.3291666669 59506.2176470588 94881.297 92936.0079999997 62414.2041714286 39240.9259999999 35301.2573684211 60370.4103333333 60163.935 11178.5014545455 146600.0474 268529.006666667 54437.089 40867.489105263 51609.3575555554 26636.8642105264 28929.3222857143 15734.5235294118 5069.62350284352 11709.1244705882 1899.825 4176.2976923077 [M+K]+ 305.067 25 8 430 TRUE FALSE 0 0 1 0 - - - - - - 1 4-(β-D-ribofuranosyl)aminobenzene-5'-phosphate CPD-7652 2 4-(beta-D-Ribofuranosyl)aniline;Atherospermidine C20559;C09347
M344T32_1 32.2102868856835 2.75789138592793e-06 0.00216450216450216 5.49288688971795e-05 0.00565386624040257 1 1 1 1.92549967527006 Sc:Vv 0.0827052774059485 0.0480167977971422 up 7350 M344T32_1 344.156190116108 344.152478814993 344.15849576807 31.7405 30.051 42.489 24 23 70450 1690.79166666667 4107.6916744186 1032.9472 2828.56135714286 1434.55 4483.46230769231 37819.9810526316 41031.9405882353 39078.9296470588 34691.6631578947 40199.32125 35937.9875 36172.2316666667 42902.3252941177 8784.46388498942 883.872000000001 7302.042 8603.63249588013 7803.60974884033 5189.37142857143 90279.2597368421 95461.0496842105 98435.3157894736 225773.4879 93139.3136842105 105894.5725 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 rutinose;6,7-dimethyl-8-(1-D-ribityl)lumazine CPD-12733;DIMETHYL-D-RIBITYL-LUMAZINE 7 2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Robinobiose;Rutinose;Scillabiose;beta-D-Galactosyl-(1->4)-L-rhamnose;3-O-alpha-D-Glucopyranosyl-L-rhamnopyranose;6,7-Dimethyl-8-(D-ribityl)lumazine C08244;C08246;C08247;C19635;C19758;C20354;C04332
M344T373 0.123378543934016 1.99660761373769e-05 0.00216450216450216 0.000193735014525846 0.00565386624040257 1 1 1 1.36028779275866 Sc:Vv 0.0892063556264906 3.86929952452205e-09 down 7345 M344T373 344.125949309146 344.125106795007 344.127457477232 373.421 370.407 378.254 14 14 265762 502699.249209449 195136.965842869 375337.360408617 340677.73094907 523899.018477006 402019.252626953 44808.7834285714 36578.9951999999 34625.0548636364 38282.9894736842 40896.5530434782 32930.04 37667.4457142857 35519.3657142857 90869.2574743652 52765.2343139648 45834.2310087784 161984.751215396 23784.9550195312 181048.759368896 45347.4860869566 23925.8914285715 59891.3137941176 95908.2 75807.4666666667 67179.4527916666 [579][M+1]+ 3 17 790 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 8 Acronycine;Pyriproxyfen;Cetraxate;(6S)-Hydroxyhyoscyamine;Porritoxin;Lunacridine;Anisodamine;Convolamine C10632;C18605;C01564;C03325;C10613;C10710;C10842;C10854
M344T380 0.0547736581128729 1.38352406509714e-05 0.00216450216450216 0.000154608986809707 0.00565386624040257 1 1 1 1.87281357227398 Sc:Vv 0.205062679014071 7.49818785575684e-09 down 7337 M344T380 344.090727462298 344.08858123204 344.09120002358 379.969 375.488 381.914 26 26 266701 512149.725 406209.890941177 752717.147368422 483491.664444444 663992.909999999 526770.061777777 245662.671222222 175367.465333334 172465.4064 183385.538888889 156490.330555556 137673.017052631 176663.12 115565.328052631 133470.317631579 59807.5666666665 127578.437368422 226768.589473685 145189.523529412 195476.767058824 32247.9142105264 19365.7348888889 52973.1815789475 66902.6679999998 54341.751875 52905.5985416666 [581][M]+ [M+H]+ 343.084 23 20 790 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Coenzyme;gamma-L-Glutamyl-L-cysteinyl-beta-alanine;S-Methyl;Zaleplon C04628;C04544;C11347;C07484
M344T398 3.85017791615497 0.000185342681313391 0.00216450216450216 0.000925689848853669 0.00565386624040257 1 1 1 1.01227206485607 Sc:Vv 0.128942201288617 7.36665215212702e-09 up 7343 M344T398 344.130699737122 344.125373611193 344.13217993353 397.98 395.503 399.751 16 16 34317 15330.3558992085 5346.28517647058 23839.8650985718 12659.7050674438 16554.4214124178 9801.75326974051 43767.6759 46027.06525 45314.6235 40632.9029999999 38776.55605 43284.7005 47592.0900000001 55988.0265 9686.0021484375 4207.98225000002 6856.8429661801 8640.13506317139 7807.67716180711 11116.2326644897 62735.6763636363 53366.609142857 88877.0625 120576.258 96114.3833333334 112026.291555555 [M+Na]+ 321.147 18 14 231 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M344T408 0.366635588506872 0.0241104646611134 0.00216450216450216 0.0436140556697124 0.00565386624040257 1 1 1 1.00215744078833 Sc:Vv 0.591100485932751 0.0943443367812044 down 7332 M344T408 343.996556985218 343.986698071393 343.998666505697 408.0545 406.554 415.435 20 19 2964 8056.46668749999 3762.77760000001 3708.2791595459 7595.56350000002 9175.37904761903 6706.908 6097.3412173913 7622.94049072266 4031.52827777777 2453.53333333334 2088.09999999997 6413.58 9239.74588235296 1091.88 7254.24939999998 7254.48799999998 8474.90384615384 7454.97992307689 7475.73866666665 5462.2184117647 1305.80333333335 2717.89345609225 4052.00487409319 5288.61348470052 3986.53817138672 2708.97855922154 [M+CH3COO+2H]+ 282.967 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M344T409 0.133434848102342 1.51555980054252e-05 0.00216450216450216 0.000163023207456344 0.00565386624040257 1 1 1 1.47735040039394 Sc:Vv 0.371242327588394 1.5574841893368e-08 down 7335 M344T409 344.032605014675 344.029828907284 344.043639346423 409.1285 405.581 427.598 22 18 3417 8190.20807999998 4164.57700000002 3671.32963472254 8698.64411764707 8674.06571428573 13945.1280652174 5883.99350000001 7730.51190476189 6699.16364444446 5334.23761940002 3365.92125 4171.52 10237.5545454545 4274.22272727273 11543.5947368421 7521.578125 10267.6165609756 10216.066875 11603.8019130435 6035.24266666666 5620.59524536133 2389.80467878069 4012.09631347656 5524.54260932075 4399.29722213745 3261.14539591471 [M+2Na-H]+ 299.067 16 5 234 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Phosphamidon C18689
M344T443 6.10679416715081 0.000142656445394191 0.00216450216450216 0.000769716304956175 0.00565386624040257 1 1 1 1.41310205274266 Sc:Vv 0.26496202341764 0.119720088334196 up 7348 M344T443 344.144331295306 344.142327176824 344.146435175687 443.366 429.774 445.437 26 23 24617 16282.8677419354 3398.73284210526 4540.18250000003 6707.25477430556 8819.20187217311 6164.2411764706 24786.3411578948 24349.1733333333 35827.3625409836 25459.8648 25595.7288888889 17428.474375 15227.9411764706 28919.4806428572 7233.28937499999 6000.36999999999 16314.6666666667 5264.776 3970.73529411764 7294.03654988607 85582.7957894738 56568.9936842105 33059.2244210525 46094.015 74522.3325000002 54660.6099999999 31 5 129 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 6'-Dehydro-6'-oxoparomamine;Humilixanthin;Dinobuton C17583;C08548;C18721
M345T140 0.167454679387273 0.00146454220858768 0.00216450216450216 0.00445006797486943 0.00565386624040257 1 1 1 1.3171736260227 Sc:Vv 0.846410583084676 0.147174234611921 down 7371 M345T140 345.016020517743 345.014033565453 345.017318962201 140.1815 126.96 151.792 26 21 7679 66862.6124 61882.4713043478 41447.617137931 33008.4461538461 93657.1551219512 40783.1242 61081.9811944445 20390.5695 20709.1215 10520.1404285714 9999.68385714286 25221.1159090909 16181.685 1476.2445 14069.091525 4948.66511764705 10500.640375 47883.5808163265 29969.3210869565 9151.91869565216 4818.39124826285 4978.70255126953 1309.05733333333 3942.06621844952 4155.28253173828 5563.07695748465 [M+2K-H]+ 268.103 140 5 86 TRUE FALSE 0 0 1 0 - - - - - - 1 3'-azido-3'-deoxythymidine CPD-15110 1 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole C11571
M345T143 21.4576303108152 2.92608156725133e-07 0.00216450216450216 1.21992698532531e-05 0.00565386624040257 1 1 1 1.73014083657488 Sc:Vv 0.437964453565816 0.056569505867367 up 7382 M345T143 345.132715375837 345.126208856133 345.133877304685 143.072 118.88 151.192 21 16 25634 22086.7068834577 13499.3944380018 17782.2056752798 14658.8377421611 6362.04957894738 17915.6827068329 60007.654736842 113441.54415 252259.581790698 125385.620363636 136432.177410256 149456.587 82627.36968 139940.537538462 11440.6238342285 8549.37844340007 16835.9368225098 12207.8424929664 2891.34074074074 15195.7371538948 386145.296326531 190885.490714286 255070.844318182 159733.3882 238131.777560975 280893.46804878 [M+H]+ 344.117 140 13 252 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M345T207 20.3164823116499 4.28195652294382e-07 0.00216450216450216 1.58311203900159e-05 0.00565386624040257 1 1 1 1.73314002659411 Sc:Vv 0.168598788762938 0.0621610690636399 up 7383 M345T207 345.132496675156 345.128573216744 345.13316159698 207.4645 205.207 213.869 14 14 26793 5382.65418198529 13819.6365566254 4697.80266666666 5167.17542783676 5245.92184938703 4357.65702767208 46366.4790000001 61355.0641739131 58149.152 64643.88 77842.844047619 53210.4192307693 55180.0138461539 65619.2547692308 7506.07489309003 3930.12346540179 12877.8336502601 4902.69119210079 3071.15827287946 12410.8513907156 185902.93248 297674.703333333 111756.283 123347.576 73530.7759129115 147245.800457143 118 12 170 TRUE FALSE 2 score{1}adduct{(M+CH3CN+Na)+}name{N6-methyladenosine}labid{L0232};score{0.9999}adduct{(M+CH3CN+Na)+}name{1-Methyladenosine}labid{L0245} 0 1 2 N6-methyladenosine;1-Methyladenosine HMDB04044;HMDB03331 Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues -;C02494 1867-73-8;15763-06-1 102175;27476 3 L-nicotianamine;(6S)-hydroxyhyoscyamine;3,4-dihydroxymandelonitrile β-D-glucoside CPD-463;CPD-2202;CPD-14593 9 Calaxin;Deoxyelephantopin;Echinone;2,3-Dihydro-2-(4-methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one;Tetraneurin;epi-Tulipinolide;Bz-Arg-OEt;Feruloylagmatine;Deoxyviolacein C09353;C09388;C10338;C15118;C09559;C09568;C01670;C18325;C21133
M345T242 0.23415345503841 0.0229422488377524 0.00865800865800866 0.041831888893526 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.02247614831811 Sc:Vv 0.235173964079899 0.0314969542284361 down 7364 M345T242 344.93848766492 344.934130868307 344.940357403232 242.06 239.765 247.27 16 16 1501 2443.6589377267 1042.2186757868 7134.39999999999 4650.91280952381 3842.533 894.064000000001 2077.76323529412 2430.72549999999 3074.29309523809 3274.32152941177 3915.00844855058 3777.02771638569 2973.02141189575 2254.76109090909 3743.52948387096 6387.11862068966 1654.86510422651 3377.005 1435.77411764706 1415.04545454545 1698.62688337054 469.890206231011 622.710440499442 516.6168 40.4757159689198 630.647777777778 [580][M+1]+ 65 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M345T28 0.18117427415516 0.000116966057404724 0.00216450216450216 0.000661177395561987 0.00565386624040257 1 1 1 1.3131352819444 Sc:Vv 0.541203749217108 0.159352934807223 down 7366 M345T28 344.975701631387 344.974434395393 344.977025824108 28.393 25.017 29.367 19 19 2184 7815.06465 2124.3265 8708.1252631579 7567.11057142857 6428.82913636364 7387.96816666667 2454.13183333333 3657.68984658378 2757.36457824707 2937.86725 3408.8562713623 2369.328 5252.80215789474 8354.8176 5526.16256521739 6806.12611111111 5196.73 5229.43947368421 4276.88 5401.972 2968.50625 2159.49454545455 2935.18259550396 3562.11155555556 4715.24417495728 4177.63983571529 [M+NH4]+ 326.952 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M345T305 0.05835315917936 1.27958974017602e-05 0.00216450216450216 0.000146059578400481 0.00565386624040257 1 1 1 1.76396951236177 Sc:Vv 0.363425324127577 0.0223617992409941 down 7361 M345T305 344.58824891194 344.586641470641 344.599730439059 305.262 302.843 322.246 21 20 16404 80670.0345789474 70330.8728571427 140369.38027027 48874.1277142857 52453.8985172413 67908.9744999999 28933.51825 23922.73425 18922.8246666666 14850.2001304348 14264.9882608696 15755.3984 15596.7968076923 6895.05993097479 3984.25384615383 4360.93212121212 20497.8133333333 32490.9861904762 6677.57953462147 9832.47047999999 9718.89016723633 5403.17714146205 1199.21433333334 5945.38613455636 4877.60624556108 2648.04607692307 [582][M+1]2+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M345T32 81.8771446158827 5.14089923361844e-06 0.00216450216450216 8.1899122343702e-05 0.00565386624040257 1 1 1 2.03964086392675 Sc:Vv 0.0669695512093664 0.039035570598554 up 7381 M345T32 345.132458357763 345.129182464181 345.133743075721 32.359 30.444 44.379 21 20 167969 7897.335 5236.60316666666 4954.548 3078.37609134001 2307.55436897278 1537.88387343463 173392.598777778 180918.8052 162325.782823529 175125.12 181168.155555556 201886.01212 181863.3355 178427.776944445 2682.666 1852.40389251709 11839.0628571429 4327.02666666667 2550.96942396725 3253.70486333635 426812.356666667 447880.125 450974.582333333 395645.305277778 486329.921666667 477355.906666667 [589][M]+ 2 3 336 TRUE FALSE 0 0 1 0 - - - - - - 3 L-nicotianamine;(6S)-hydroxyhyoscyamine;3,4-dihydroxymandelonitrile β-D-glucoside CPD-463;CPD-2202;CPD-14593 9 Calaxin;Deoxyelephantopin;Echinone;2,3-Dihydro-2-(4-methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one;Tetraneurin;epi-Tulipinolide;Bz-Arg-OEt;Feruloylagmatine;Deoxyviolacein C09353;C09388;C10338;C15118;C09559;C09568;C01670;C18325;C21133
M345T325 0.314925507817001 0.000262234930273931 0.00216450216450216 0.00119876742609146 0.00565386624040257 1 1 1 1.07510130558695 Sc:Vv 0.119970551202263 0.087881547257092 down 7370 M345T325 345.01650014151 345.01536313881 345.019155691537 325.014 323.052 329.326 23 23 4381 11834.2211764706 9033.66854000001 12344.8458666666 4959.38666666665 10072.5473571429 11293.5462857143 6192.307 7154.00538461539 7860.8363076923 6029.86999999999 7217.39691666665 8444.15000000002 7631.48571428572 6894.57639999998 8799.23588235296 7486.11360000003 11447.8 5772.79999999999 7942.41175020658 8765.91621428571 5180.56706666668 5400.08836111112 4940.69847106934 4072.61285400391 1778.79272727273 2617.11189473684 [M+K]+ 306.045 [M+H]+ 344.001 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M345T343 35.9359335121264 9.3668507405178e-08 0.00216450216450216 6.44012071089285e-06 0.00565386624040257 1 1 1 1.88579337796837 Sc:Vv 0.164208058268514 2.20657281191564e-08 up 7363 M345T343 344.893548835285 344.892804046693 344.894568151457 343.245 337.988 353.88 19 18 42725 8441.55517578125 3608.41319613987 4674.98670789931 13388.1801428571 5888.60697428385 4978.96666666667 20742.5963076923 24764.4712000001 30091.8321052632 25107.5894736842 26597.1727894736 33940.40356 23276.1605263158 26798.0183333334 4486.30881540399 3648.89434615384 3509.52846153846 3076.82324364072 1747.79030890214 4588.93638441298 187440.714285714 314797.898444444 81798.4446315789 338232.56 197214.6995 229760.875454546 [587][M]+ [M+2K-H]+ 267.975 4 1 95 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M345T380 0.0496914632507776 9.54673827519099e-09 0.00216450216450216 1.99658408292486e-06 0.00565386624040257 1 1 1 1.88329116707482 Sc:Vv 0.225864014645017 1.43985835357847e-07 down 7376 M345T380 345.093471049195 345.091350168894 345.099006058128 379.971 374.826 382.494 26 26 55706 78287.88 65123.811 128858.899235294 80489.7746470586 113166.9175 94994.5137777776 43732.6740000001 30024.693 27526.9014999998 35922.205 26526.08 20776.2527368421 31170.39375 23677.6668749999 25119.2605882353 13752.58925 23672.1189375001 38357.8200000002 28707.3112499999 36483.2180000001 7144.95685714289 10221.8535185185 13793.9752631579 12523.2681818182 9109.07499999999 10111.5156521739 [581][M+1]+ 23 0 0 FALSE FALSE 0 0 1 0 - - - - - - 11 8-hydroxy-salvigenin;nevadensin;(S)-usnate;caffeoyl-4'-hydroxyphenyllactate;3,7,4'-trimethylquercetin;4-coumaroyl-3',4'-dihydroxyphenyllactate;robustaquinone H;1,4-dihydroxy-6,7,8-trimethoxy-2-methylanthraquinone;3',4',5'-O-trimethyltricetin;homoglutathione;S-methylglutathione CPD-15476;CPD-15468;CPD-7411;CPD-6979;CPD-10510;CPD-6978;CPD-9622;CPD-9632;CPD-12573;CPD-211;S-METHYLGLUTATHIONE 11 3,7,4'-Tri-O-methylquercetin;Cirsilineol;Eupatilin;(-)-Usnic;Nevadensin;Pachypodol;Santin;Tambulin;Xanthomicrol;Obtusin;3',4',5'-O-Trimethyltricetin C04444;C10032;C10040;C10101;C10111;C10117;C10180;C10189;C14476;C17040;C19807
M345T40 7.84834927887445 4.93020188975471e-05 0.00216450216450216 0.000362957943756081 0.00565386624040257 1 1 1 1.44520102184953 Sc:Vv 1.15115492779226 1.37892257615197e-07 up 7378 M345T40 345.096350883807 345.094878200716 345.101356613222 40.119 31.198 44.106 17 14 15424 9899.80637500161 7021.94213867188 10030.1920909882 9230.35303417005 12819.606391059 6930.73715511121 6809.02105263158 5273.1744 12712.0587317073 7070.49411764706 7308.84285714285 48117.0922285992 8201.38888888889 5656.4264375 8029.85031824527 5651.04358823529 14949.5921727231 5774.8298248291 5224.39797652395 18262.4336196899 37619.9849803922 14957.8323157895 29184.1201052632 29924.4914736842 28857.1705882353 12777.6696 [M+Na]+ 322.114 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Binapacryl C19022
M345T408 0.259311841832121 0.0115178168840317 0.0151515151515152 0.0233958142891432 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.41128897604311 Sc:Vv 0.580271444858776 0.151002690386811 down 7365 M345T408 344.944298410565 344.94289820153 344.950835986581 407.68 400.401 408.937 22 22 21269 23797.4137368421 32717.0530588235 9860.34285714284 34793.1696428571 46065.7464666666 67540.2441176471 48304.2583333334 53556.1001764706 22113.9459411764 19476.9 17454.1376470588 32935.5418181818 33486.0235294117 1748.30999999999 58959.3599999999 44528.2023529413 105923.04952381 40424.3747368422 52752.3631578948 40620.0688 2837.59600000001 747.6876953125 5312.2875 590.308685302734 454.101333618164 0 [588][M]+ 16 6 424 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M345T479 31.8543419117399 2.50148937469552e-07 0.00216450216450216 1.1399228906316e-05 0.00565386624040257 1 1 1 1.93697252921991 Sc:Vv 0.540887447574304 2.69438187963929e-08 up 7372 M345T479 345.029406048354 345.024565093636 345.030684763126 479.05 464.475 493.96 31 26 7499 9500.93746874998 5035.13469565217 5036.97142857142 12927.6831724138 12551.4978333333 16027.3783636364 37433.368 36410.2595238095 32817.5616 36423.5976363636 77542.2702988506 80362.0209818182 16883.7313125 26999.2961538462 8550.11935999999 5024.98979166667 4735.00211538461 8663.44838709677 3286.33684210526 7699.40517021277 45480.5798749999 45414.3981818182 77228.3577656251 31333.1832631579 31978.7475 40189.7581071429 [M+2Na-H]+ 300.048 [M+Na]+ 322.038 120 2 133 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M346T243 0.171099079627397 0.00146386625399844 0.00216450216450216 0.00444950246852629 0.00565386624040257 1 1 1 1.19026238329593 Sc:Vv 0.0985584865984823 1.99789227917952e-09 down 7402 M346T243 345.935090109585 345.934050557983 345.936458427491 242.751 237.063 245.344 26 25 7028 24876.6607407407 8968.88247368422 58520.9152432433 39365.4473142857 39421.0718181818 11181.3076451613 28461.7875862069 27893.9701333333 28829.4700571429 30486.6887419355 30351.5363333333 26267.914137931 35544.5105555556 28020.8586451613 39586.0119285714 53462.4671428572 11027.6986666667 25006.44756 15692.6255769231 15072.9444444444 11189.1505263158 4848.92942857143 6361.18903910319 11083.79895 6240.5625 8899.3408 [580][M+2]+ 65 1 130 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 3-Iodo-L-tyrosine C02515
M346T297 0.161809269480019 1.39120334732533e-05 0.00216450216450216 0.000154743403543083 0.00565386624040257 1 1 1 1.34973239513859 Sc:Vv 0.183431060206998 5.52784394685693e-09 down 7432 M346T297 346.258300857165 346.257061343859 346.259493642957 296.566 293.932 299.815 21 21 6884 29361.2583157895 13902.88855 27001.3765000001 11810.208875 17605.542 17163.5425 11022.8733333333 10267.669 11044.8998947368 14151.7787792208 13143.1010526316 8393.91677419355 9253.58318181818 9290.15733333335 15436.7025384615 11800.6480392157 19106.8091666667 11630.6825384615 3871.75197201683 27897.9484615385 3750.94105861498 4597.09472101385 2552.56190476191 6610.86657714844 4916.61896769206 2112.73333333334 [M+H-H20]+ 363.264 53 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M346T32 59.450498656498 1.70300835182323e-05 0.00216450216450216 0.000175751186851284 0.00565386624040257 1 1 1 1.91809936791864 Sc:Vv 0.0807320563907317 0.0399812074533087 up 7420 M346T32 346.136325282044 346.130961811234 346.137605935985 31.875 24.197 45.676 21 18 40687 561.208377838135 434.082778930664 2584.4365 1353.24558333333 1351.93445205688 2503.044 41914.2140555555 40972.2322777778 42489.2525 45204.775 49874.8444444444 44366.357 46247.3585 46741.7643333334 10396.5449285714 1020.48753023148 428.021657466888 177.32157202328 1055.85224831104 588.613725543022 96792.925 106390.376842105 117654.735263158 105564.02136 119999.640555556 128366.677894737 [589][M+1]+ 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Naftifine;Lividamine;7-Hydroxy-6-methyl-8-ribityllumazine C08072;C21255;C05995
M346T343 15.2369691105691 1.17306916750817e-05 0.00216450216450216 0.000138155356896311 0.00565386624040257 1 1 1 1.5678371519472 Sc:Vv 0.321650866919823 3.84377737124587e-08 up 7401 M346T343 345.896677919091 345.895598813871 345.897630346972 343.159 328.702 350.864 15 14 6198 1217.08726501465 563.158350626628 364.452126242898 1639.47929636637 1072.17449951172 342.299999999999 1081.988 2460.264 3205.91599999999 1902.7765 1616.17033081055 3052.9546153846 2466.96608695652 2682.15866666666 265.285580952962 575.125829060872 400.170654296875 551.553567739633 254.652954101562 466.2041015625 18598.2133333333 32127.2955416667 7399.90687499999 16639.032 19612.1605263158 25184.158 [587][M+1]+ 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M346T380 0.188009836114124 2.37181321531387e-06 0.00216450216450216 4.97953713793665e-05 0.00565386624040257 1 1 1 1.35800902685869 Sc:Vv 0.269967921338995 0.246504167615365 down 7411 M346T380 346.086898567792 346.078062938037 346.091816030475 379.819 376.673 395.901 25 23 13328 25543.4853846155 20972.6004375 39273.8334705881 30077.24 36728.3647999999 31779.185 15076.0311538461 13516.278 9605.24761538463 12674.508 6950.43555555559 7794.36090909094 12501.8461538461 7807.98476923075 8548.47599999997 4910.64 8730.56379999997 10178.2555714286 7018.16600000004 10646.762 6530.37763977051 7532.94565993089 5369.6864137931 3681.63800000002 5829.67875000001 9653.42950674204 [581][M+2]+ 23 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 thiamine phosphate THIAMINE-P 4 Thiamin;Cusparine;Rutacridone;LY C01081;C10655;C10738;C15195
M346T408 0.10821994078673 4.45796843268469e-05 0.00216450216450216 0.000339238413353229 0.00565386624040257 1 1 1 1.43239882792965 Sc:Vv 0.306398591376943 4.58765874488641e-08 down 7403 M346T408 345.947487260103 345.943861606818 345.956710756112 407.607 404.816 408.493 14 14 2325 3045.91888888888 3031.8048 2788.99585430439 5499.17654418945 3811.93959999999 7515.22499999999 5545.56971428573 6166.32999999999 3755.21883333334 5283.63376871745 4599.52466328939 1811.88888888889 5836.01471502131 3653.78631083171 7539.28500000003 4323.84000000002 10119.2256315789 2497.91437499999 5763.76899999998 5330.90945454543 2448.42355901545 2277.59252929688 1675.55691250888 1772.48572649275 1136.82975769043 692.863632202148 [588][M+1]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M346T432 0.114847165919013 0.000281070979033405 0.00216450216450216 0.0012550518421936 0.00565386624040257 1 1 1 1.45193642184522 Sc:Vv 0.0810801709478984 0.0481678742433109 down 7425 M346T432 346.171265693055 346.159982477473 346.172301778292 431.9575 416.256 434.164 26 22 40885 89702.3923888886 49842.5781764706 23249.27018289 139468.680842105 92637.8113684211 103854.03 46728.6268235293 47032.8334736841 35613.20425 38199.8374999999 40382.213888889 42599.5905263158 40367.8081249999 39988.0555555556 18019.0842352942 27360.8512941176 117700.2059 12386.6322972973 9357.39999999998 67610.7881666666 11496.5739624023 10009.4242858887 12403.0302103678 16771.20975 18079.9164 2535.68454545455 [594][M]+ 148 11 348 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pencycuron C11012
M346T459 32.00656567504 2.37397988942223e-05 0.00216450216450216 0.000217455632437924 0.00565386624040257 1 1 1 1.95209539394762 Sc:Vv 0.670131113148918 6.44456626164013e-08 up 7404 M346T459 345.967447543897 345.965550387625 345.970313508952 458.695 446.566 466.316 13 13 18454 3614.11689758301 4594.72284294577 7439.84173583984 3737.55416191949 3865.91971333822 4697.39574050903 3188.40733333334 44859.7085 33418.5653333334 25871.4317647059 24738.2735294118 22253.6077777778 5426.24399999999 9652.08000000002 4641.08407423231 10685.2552526137 6123.14637128045 3879.54787360297 4180.18362247243 4945.36750183105 63246.8194285714 69604.2294705884 29653.5494117647 62739.8399999999 14404.2075 30718.7200000001 [M+Na]+ 322.974 [M+H]+ 344.956 80 1 207 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M347T218 14.3285301839893 9.66339414899782e-05 0.00216450216450216 0.000577592908031354 0.00565386624040257 1 1 1 1.58167479983751 Sc:Vv 0.229681448164982 6.9093995294851e-08 up 7460 M347T218 347.120740038504 347.11785521018 347.126810317006 217.984 214.223 237.96 21 20 26261 4497.39345454546 884.75975 5813.78842105263 3142.56371765137 4978.19523809525 3641.81823529412 19473.63375 17319.1876190476 20332.4560909091 24569.7309090909 24700.4325294118 14244.7831578947 13941.939 15346.2745 4113.19219316755 1937.56472091675 3638.03892276162 3680.36370773315 1041.23372323172 3794.7575 22208.1208461539 25241.56509375 51273.63 152691.834441176 47758.371442623 38209.4093333334 [599][M]+ [M-2H+3K]+ 232.242 [M+2K-H]+ 270.198 161 15 405 TRUE TRUE 0 0 1 0 - - - - - - 1 miraxanthin V CPD-8659 4 Nifedipine;Miraxanthin-V;Fructoselysine;Glucoselysine C07266;C08557;C16488;C20978
M347T260 6.77685061266398 0.00053411494103858 0.00432900432900433 0.00204813743046007 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.32223483554519 Sc:Vv 0.885865330343704 5.77057206679281e-09 up 7466 M347T260 347.149795920482 347.148833677186 347.153547867709 259.719 256.1 263.461 25 25 142242 7543.72410526316 73949.4334117647 29800.7528571429 20556.6500454546 23358.2864782609 14174.91 107867.822727273 138202.551192308 157952.04156 163957.09472 170944.177241379 68805.6600000001 101686.952857143 565280.141160001 16275.1312 18233.9174722222 45735.2922857143 15306.4961818182 24476.771625172 17623.8184772727 86202.9258095241 260384.9504 510027.622000002 571113.351947367 1021614.02979167 315167.321793103 [601][M]+ [M+H-2H2O]+ 382.156 42 14 482 TRUE FALSE 0 0 1 0 - - - - - - 4 gibberellin A6;gibberellin A29-catabolite;gibberellin A3;gibberellin A34-catabolite CPD-15218;CPD-251;GIBBERELLIN;CPD-632 16 Gibberellin;Antheridic;Hallactone;Ponalactone;Strigol;Cynaropicrin;Molephantin;Saupirin;Gibberellin;Gibberellin;Gibberellin;Citalopram;Affinisine;Borrecapine;Tetraphyllicine;2,2'-(1-Phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol C01699;C09062;C09104;C09174;C09190;C09385;C09512;C09547;C11855;C11856;C11869;C07572;C09022;C09051;C12075;C11569
M347T30 103.532677405377 1.4386662174249e-10 0.00216450216450216 1.55279737659837e-07 0.00565386624040257 1 1 1 2.2258025061597 Sc:Vv 0.268869891493848 0.270211012347995 up 7464 M347T30 347.147727749799 347.138578696459 347.149708330611 30.416 24.197 51.188 27 23 242016 6831.62145996094 2687.885 4961.33928571428 3181.44957142857 3345.78447058824 3278.2085 79585.0157142857 41552.5489090909 100288.685470588 70263.5293333333 78090.6556875 47387.9136923077 69149.8178571428 73374.7925 2131.065 4115.596375 14608.2534864865 4770.66064834595 11118.3409857383 7236.216 377592.1178 396571.154633333 619305.607633333 736341.614545455 564857.977419355 553788.256 [600][M]+ [M+CH3CN+H]+ 305.111 1 7 686 TRUE FALSE 0 0 1 0 - - - - - - 5 CDTA;gibberellin A6;gibberellin A29-catabolite;gibberellin A3;gibberellin A34-catabolite CPD-14080;CPD-15218;CPD-251;GIBBERELLIN;CPD-632 14 Gibberellin;Antheridic;Hallactone;Ponalactone;Strigol;Cynaropicrin;Molephantin;Saupirin;Gibberellin;Gibberellin;Gibberellin;Tetraneurin;Lithospermoside;2,2'-(1-Phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol C01699;C09062;C09104;C09174;C09190;C09385;C09512;C09547;C11855;C11856;C11869;C09560;C17771;C11569
M347T307 0.0641998458374329 0.000226308484856094 0.00216450216450216 0.00107503388139519 0.00565386624040257 1 1 1 1.81056713917954 Sc:Vv 0.169285507650951 1.17619324661093e-08 down 7456 M347T307 347.094484201389 347.093352320254 347.100129938867 307.021 280.073 321.485 42 24 310510 1433426.50352381 1297294.98684211 2117855.4345 951546.07845 1328137.0455283 1169224.42 707246.0671 637458.09 705492.699999998 934954.265217392 900622.722391304 596242.657850001 827013.754999999 688636.484833333 534589.517142856 373521.759428572 721435.994999998 1067704.05488372 308915.481736842 735495.308799998 171909.021375 36844.4008333333 234842.519496373 62284.2100714287 248341.530857433 51870.735 [598][M]+ [M+Na]+ 324.106 35 12 490 TRUE FALSE 0 0 1 0 - - - - - - 1 (E)-1-(glycylcystein-S-yl)-5-(methylthio)-pentylhydroximate CPD-12394 4 Prazepam;Bis-D-fructose;D-Fructofuranose;Levofuraltadone C07366;C04333;C04420;C19267
M347T313 0.286839615989435 0.000571494972488638 0.00216450216450216 0.00217094229129206 0.00565386624040257 1 1 1 1.09437404704336 Sc:Vv 0.315321891876137 0.297116091103142 down 7436 M347T313 346.557460464018 346.552261526084 346.562845005245 313.1975 297.309 319.496 14 13 2105 5920.86517647059 11976.78825 9074.1061221852 10745.2420384615 4889.73538461539 10157.0843636363 7100.96357894737 3366.73428571426 7832.08121209396 3469.11718181819 5377.88215075041 5295.9787495931 6150.49015384615 7973.77746582031 5715.13157894737 3604.11142857142 6812.3787006579 2738.79999999998 4606.073125 8982.90258789062 7358.05860392253 3355.82000054254 2375.05452473958 6989.30557250977 2460.619387978 4620.4296875 [593][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M347T343 18.8535587272997 3.80779584955019e-06 0.00216450216450216 6.75492946316178e-05 0.00565386624040257 1 1 1 1.68078134804804 Sc:Vv 0.194260775171644 0.188127482418192 up 7439 M347T343 346.891775296812 346.888475761986 346.898004589452 342.556 326.815 347.715 20 19 14353 1462.60772727273 855.317812499998 2983.82469749451 4946.65252631581 3172.99028778076 2530.09721679687 6417.92200000001 8071.55513043477 11000.862 8355.49714285713 10789.757125 10850.7635294118 8202.3117647059 9770.85789473688 3241.68091538373 711.196800000001 2842.68751144409 1058.65799999999 2247.31833065257 1195.72863636364 55261.3466666665 101340.394269231 24913.5294117647 111054.528484848 62110.074 69464.2326190478 [M+K]+ 307.93 171 1 80 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M347T345 0.177632953890211 0.00461232241590535 0.00216450216450216 0.0110307312131406 0.00565386624040257 1 1 1 1.40206163440953 Sc:Vv 0.279569295509928 1.65027435497112e-08 down 7463 M347T345 347.12608614273 347.121982882729 347.127537063692 345.056 342.15 362.303 15 14 4674 8188.19166666666 4842.64881779597 10080.9466666667 12869.4978571428 16336.0222222223 7681.03000000001 6473.09435294118 6006.00000000002 7127.62270682199 9712.28677368164 6984.39225115095 4578.08175000001 8648.9504132952 4138.65000000002 5395.75228571429 8182.56214285717 7377.12785456731 6029.99250000002 10957.465375 6501.35066666665 2195.07867867606 1130.2650604248 7489.28539569561 655.136444091797 5979.81876549354 5189.92047991071 4 14 421 TRUE TRUE 0 0 1 0 - - - - - - 3 miraxanthin V;(-)-phaseollidin;desulfoglucotropeolin CPD-8659;CPD-4885;BENZYL-DESULFOGLUCOSINOLATE 12 Nifedipine;Miraxanthin-V;Phaseollidin;Isobavachalcone;Spathelia;Glabranin;Glabridin;(-)-Phaseollinisoflavan;Otobain;Inulicin;Cinnamodial;Desulfoglucotropeolin C07266;C08557;C05230;C08648;C09048;C09752;C10421;C10515;C10728;C09483;C09638;C01069
M347T347 0.140580968303476 0.00250391326611922 0.00216450216450216 0.00680344540553816 0.00565386624040257 1 1 1 1.48875056087954 Sc:Vv 0.112038532752638 7.90215580075253e-08 down 7444 M347T347 346.995596791723 346.994515997718 347.003380489283 346.953 327.416 348.834 24 24 5258 17461.2259411765 12459.6311052632 16546.4 12119.9360625 13857.1826086956 16914.75 13206.488 10014.2683181818 10394.145 12624.0682941177 12225.9013333333 13398.0133333333 13372.7811764706 11097.628 12345.1713333334 11980.9217647059 19121.6461764707 18786.7245 8343.47321052631 23303.1571176471 1090.342 465.253333333331 6368.44444444444 1296.672 2873.32157707214 4129.32627105713 4 5 37 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fensulfothion C14510
M347T408 0.187939672253998 0.00178518569470955 0.00432900432900433 0.00519386988683499 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.29835707648913 Sc:Vv 0.094095603226276 0.0323495257098312 down 7450 M347T408 347.084459860803 347.083662982253 347.085561104051 408.381 404.013 411.158 24 24 91415 263957.885208333 115736.858888889 101281.6245 378203.90925 336311.436 165591.157894737 298589.029052632 243536.844736843 244553.236842105 224321.6 217105.434444444 253850.975789474 244941.339157895 213586.702631579 149682.390666667 248500.48 211806.828 143939.686111112 204766.918421053 169573.857522727 98321.2210526315 162539.52 14277.4153550092 21115.913 27594.941877577 28319.025 [596][M]+ [M+K]+ 308.121 16 13 93 TRUE FALSE 0 0 1 0 - - - - - - 4 adenosine 5'-phosphoramidate;S-8-methylthiooctylhydroximoyl-L-cysteine;adenosine 2',3'-cyclic monophosphate;cyclic-AMP CPD-487;CPDQT-409;CPD-3707;CAMP 8 2-AminoAMP;Adenosine;3'-Amino-3'-deoxy-AMP;Portulacaxanthin;Mecarbam;3',5'-Cyclic;2',3'-Cyclic;3',5'-Cyclic C01655;C03851;C07026;C08564;C18661;C00575;C02353;C02507
M347T447 4.63402137593138 0.0234204904068083 0.00432900432900433 0.0425751051776034 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.01266133053096 Sc:Vv 0.232319719722376 2.19661459595685e-08 up 7470 M347T447 347.166437335559 347.164937151633 347.168329926299 446.9885 444.308 460.339 22 22 31847 15080.0285224915 19548.6428571429 15010.5904864143 24114.8595333334 18690.3915 15695.824605306 39371.7206250001 37254.2758823529 42177.2206842106 37858.7485714285 40846.7166874999 27579.29375 21236.5758333333 46535.48225 13688.6126315789 17661.64 23647.4333333334 12176.7423529412 15211.24 19224.272631579 114705.975263158 183279.123076923 18367.68 46920.468 28926.4108189174 69064.9633333333 [602][M]+ [M+H-H20]+ 364.176 28 7 420 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Piperonyl C19147
M347T456 5.96976602669841 0.000343375687598996 0.00216450216450216 0.00146536042072646 0.00565386624040257 1 1 1 1.28032708971199 Sc:Vv 0.253507087644968 0.0500692197203568 up 7453 M347T456 347.094016576199 347.092735551313 347.094945228006 455.739 444.354 460.979 26 24 16062 10072.4683333333 21095.9904761905 21577.318 15177.8031 13082.16 11812.654939071 26181.4451304348 32305.0563636364 49441.45536 49238.1449148936 43430.8028181818 29327.8352380952 31462.0733809523 42272.7014210527 9801.27443750001 8416.37777777779 18831.2369230769 13966.1708984375 11853.156 13386.9275217392 290487.447575757 67033.9860000001 70686.2488000002 145829.502652174 82445.1220800001 89900.7083333332 156 15 24 TRUE TRUE 0 0 1 0 - - - - - - 1 (E)-1-(glycylcystein-S-yl)-5-(methylthio)-pentylhydroximate CPD-12394 4 Prazepam;Bis-D-fructose;D-Fructofuranose;Levofuraltadone C07366;C04333;C04420;C19267
M347T508 3.42147283646966 5.07179561410525e-05 0.00216450216450216 0.000369220439845421 0.00565386624040257 1 1 1 1.09161088626647 Sc:Vv 0.367494637169883 0.232834429871664 up 7441 M347T508 346.962452925974 346.958697040284 346.968315012779 507.911 493.96 511.339 13 13 2213 2460.04710468493 3295.14500000001 2817.68320083618 2266.57104492188 1707.36896073191 2474.65240478516 12370.5863157895 8540.78823529415 4288.08000000003 9307.5328947368 9251.95555555553 8167.50190476189 6259.22537499998 3362.07823529414 4243.8818359375 3877.86458333333 4671.01619466146 3419.19078369141 1817.35941278367 3183.1969334529 4586.67 7858.64916666665 5848.68844444445 6464.8486328125 7696.49028669085 6557.03454545455 180 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Azamethiphos C18702
M348T242 0.134449762142508 0.000176198413443866 0.00216450216450216 0.000894651427225733 0.00565386624040257 1 1 1 1.37245903226131 Sc:Vv 0.224394728409966 0.21653888455982 down 7477 M348T242 347.932733482903 347.931261627999 347.934372362194 242.448 238.925 243.72 16 16 2161 7147.44130434782 3312.92700606126 13838.9575862069 8920.05569030762 10047.33072 3015.54455629985 6654.37885714286 3813.03413793103 7447.64104000001 6812.30873913044 5618.2840909091 4960.14350000001 8023.04 6560.40441176471 9519.49565217392 13387.3677777778 3199.91628646851 5963.5562962963 3093.233 2733.34444444445 3159.525 546.418841407413 953.6016796875 1957.87307434082 829.397475022536 1902.71245927077 65 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Dacthal C14744
M348T277 0.13137041584242 3.55062358651522e-05 0.00216450216450216 0.000292945133380066 0.00565386624040257 1 1 1 1.43249952038241 Sc:Vv 0.531098809251921 0.285925902514065 down 7485 M348T277 348.077160489416 348.075522336081 348.085113368941 277.277 262.533 279.296 17 16 7860 31601.1782194439 7261.85166666667 16185.8276367188 25948.5163157895 19697.53215 14960.7535 5223.40615384617 12861.1709161056 7997.8784568093 6351.22671428573 9226.14729871248 11482.1763636364 15965.9878571429 23366.952 23077.1970000001 24869.4010714286 13091.4773254395 19788.5145263158 32282.7552666667 19837.9392272727 9702.52976266961 4124.27485714286 5349.00243750001 8285.8059870402 2146.22624405571 7975.47381591797 [M+Na]+ 325.09 45 1 304 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M348T29 34.0904261536164 1.69797813346603e-06 0.00216450216450216 4.06485356237047e-05 0.00565386624040257 1 1 1 2.0230148147517 Sc:Vv 0.25970209627056 0.145120587373417 up 7504 M348T29 348.151688997513 348.141100387288 348.15246927019 29.37 28.084 42.466 17 16 55380 4162.52700500488 2931.73303710937 3932.35039456685 1246.25382352941 3672.02013413111 1358.505 27752.131 25953.9065806452 16000.974 17650.94 27805.5363636364 15890.3733333333 15057.8954666667 24158.5135068586 10366.5575756205 8680.46387320299 4446.84525269728 1391.697 4883.76571998596 3491.2134267262 82182.2834516129 88988.655483871 123349.602758621 164314.989575758 117661.419354839 120703.746206897 [600][M+1]+ 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M348T306 0.301364091633976 0.00153724292455388 0.00865800865800866 0.0046162300452648 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.03558283989335 Sc:Vv 0.255445750254315 0.113483611891399 down 7481 M348T306 348.041982380144 348.034987544737 348.048586865639 306.236 297.376 324.773 16 13 2298 10733.9431672938 9194.20626831055 8225.93617757162 8510.92392857145 16503.3163823529 3796.97225 8490.76562500003 6770.81535714286 6250.63673210144 6643.19094657898 4142.21779632568 8583.39840888977 6811.25857142856 3920.99440104167 4785.09461538462 2689.18363636363 8681.21700000001 6072.37692307692 2673.21342857144 6053.16923076925 5634.9927520752 3122.709375 1624.04288126628 3407.91421052631 2275.60977172852 4103.61330986023 [M+Na]+ 325.053 [M+H]+ 347.037 35 1 28 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Glucolepidiin C08413
M348T307 0.114131018578731 0.000504829523037681 0.00216450216450216 0.00195948521041731 0.00565386624040257 1 1 1 1.58520260492146 Sc:Vv 0.177983435341782 0.0931779683334091 down 7489 M348T307 348.097794963674 348.096752411855 348.101079693021 307.4125 295.923 317.242 30 23 47602 327344.109814815 182890.565789474 308100.6123 194491.9501 133563.743571429 172291.906428571 145736.45012766 133582.370938776 143298.657661538 135225.888208333 137189.991431818 92545.0355714283 112727.0368 86230.3574285715 80520.0425714285 78165.782051282 99483.3649999997 113842.974 50584.2269999999 112147.867428571 16286.6075625 24240.2526855469 45779.2922058105 4473.67540000001 22404.725 36237.9457785866 [598][M+1]+ 35 2 31 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M348T441 0.146836461883242 0.000365519472007732 0.00216450216450216 0.00153698584849603 0.00565386624040257 1 1 1 1.39975615432639 Sc:Vv 0.117904069598075 0.0116896836907578 down 7483 M348T441 348.069582127585 348.068264212157 348.070697181662 441.378 431.035 449.549 24 23 24796 143624.78090909 86460.4005 36569.2350000001 39429.345 47017.0145454545 93725.1075862071 38305.274952381 32691.3994999999 31281.52125 33968.9918181818 32916.5466500001 26781.7398571428 25528.75 31093.3000000001 19400.71 14185.0125 17710.1457685991 35142.6453333333 25243.83375 22151.5037419355 14604.9915 18002.2608695652 10872.3774414062 14239.888125 10025.14375 13675.6403423109 96 6 97 TRUE FALSE 4 score{0.9999}adduct{(M+H)+}name{Adenosine monophosphate (AMP)}labid{L0018};score{0.9996}adduct{(M-2H+3Na)+}name{3'-O-methyladenosine}labid{L0251};score{0.9989}adduct{(M+H)+}name{Adenosine 3'-monophosphate}labid{L0392};score{0.9985}adduct{(M-2H+3Na)+}name{2'-O-methyladenosine}labid{L0234} 4 score{0.9995}adduct{(M+H)+}name{Adenosine monophosphate (AMP)}labid{L0018};score{0.9987}adduct{(M+H)+}name{Adenosine 3'-monophosphate}labid{L0392};score{0.9983}adduct{(M-2H+3Na)+}name{2'-O-methyladenosine}labid{L0234};score{0.9978}adduct{(M-2H+3Na)+}name{3'-O-methyladenosine}labid{L0251} 1 4 Adenosine monophosphate (AMP);3'-O-methyladenosine;Adenosine 3'-monophosphate;2'-O-methyladenosine HMDB00045;HMDB06023;HMDB03540;HMDB04326 Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues C00020;-;C01367;C04779 61-19-8;10300-22-8;84-21-9;2140-79-6 6083;82530;41211;317398 8 2-hydroxy-dAMP;AMP;2'-deoxyguanosine 3'-monophosphate;adenosine 2'-monophosphate;vidarabine phosphate;dGMP;adenosine 3'-monophosphate;N-acetyl-β-neuraminate CPD-13852;AMP;CPD-15390;CPD-3705;CPD0-1139;DGMP;CPD-3706;CPD0-1123 18 AMP;dGMP;Adenosine;3'-AMP;7-alpha-D-Ribosyladenine;2-Hydroxy-dAMP;Midazolam;Pancratistatin;N-Acetylneuraminate;O-Acetylneuraminic;N-Acetyl-alpha-neuraminate;N-Acetyl-beta-neuraminate;N-Glycolylmuramic;Fenarimol;Triarimol;Malathion;3',5'-Cyclic;NS C00020;C00362;C00946;C01367;C04378;C19970;C07524;C08535;C00270;C03525;C19909;C19910;C21053;C11226;C18932;C07497;C00943;C13835
M348T469 0.238004311428809 4.6403693013299e-05 0.00216450216450216 0.000347959808239713 0.00565386624040257 1 1 1 1.19170209698598 Sc:Vv 0.244776802566351 0.205812552791294 down 7508 M348T469 348.186160438419 348.178697995518 348.191755623172 469.266 467.495 472.771 23 23 5053 11746.0705263158 27991.555 16304.2901052632 13082.0492592593 17280.7164285715 14589.8316666667 10552.8459 6749.80800000001 5936.9129032258 5625.69 8343.0019047619 7073.40208333334 9593.58464285714 10263.5541923077 5332.057 4665.86828571427 8297.50925 4279.41626086957 2953.05603027344 4694.22223809524 6205.32900000001 6046.77657894737 3443.18333333333 7203.98659667969 8181.06744444445 11007.5133826214 37 1 138 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M348T605 0.270757735215217 5.54842323992365e-05 0.00216450216450216 0.000392259843847158 0.00565386624040257 1 1 1 1.08854157248941 Sc:Vv 0.414676700232409 0.0506493602795454 down 7496 M348T605 348.119711642348 348.118781084071 348.12081575436 604.565 599.415 609.05 17 17 949 2012.6848 2292.58748 1614.12714282886 2544.32454545452 2485.36455555557 2581.4581081081 1419.39543181818 1515.73523529412 2569.75350000001 3049.70774999999 3166.01025000001 2326.70166666668 3172.10548275861 4836.70497014925 2080.79888372093 2640.29089997944 2924.53952941177 1650.58814814815 2039.41138636364 2238.24562790698 617.067745433134 894.595914713542 1270.20472671046 1954.04081767314 1065.94023284912 1029.214499869 222 2 38 TRUE FALSE 0 0 1 0 - - - - - - 2 S-cheilanthifoline;(S)-nandinine S-CHEILANTHIFOLINE;CPD-16783 10 Profluralin;Pyriminobac;(S)-Cheilanthifoline;Amurensine;Amurine;Bulbocapnine;(+)-Cassythicine;Domesticine;(S)-Nandinine;Fulvine C19065;C18890;C05174;C09333;C09334;C09367;C09389;C19980;C21370;C10304
M349T261 0.210572483845946 0.00032859956081877 0.00216450216450216 0.0014170005882336 0.00565386624040257 1 1 1 1.25615790630511 Sc:Vv 0.13813448635818 0.137510533811618 down 7543 M349T261 349.133928198491 349.130059501025 349.140080645442 260.561 246.855 282.549 32 26 28342 91440.8258500001 241560.875307692 126463.235294118 193701.202916667 178068.655465116 134531.875459459 78163.1636363636 56652.3380000001 86178.2849729731 70405.7894000001 64842.4282608695 70448.3675 79059.2633181818 61157.1621818181 85432.2876666667 82348.9416590909 104999.683826087 157925.269285714 117958.872777778 132843.969534884 88275.0775000002 42962.8058709678 22110.735765625 21192.6411666667 69666.2865319148 26638.8 [601][M+2]+ 42 17 78 TRUE FALSE 0 0 1 0 - - - - - - 2 chelerythrine;sarpagine CPD-16782;CPD-4243 5 Nitidine;Chelerythrine;Compound;Cupreine;Sarpagine C09595;C12227;C06489;C06530;C09239
M349T303_1 0.317234062529774 0.000219089730426642 0.00216450216450216 0.00105136243290858 0.00565386624040257 1 1 1 1.07005736116998 Sc:Vv 0.55905812606463 0.044233015514342 down 7521 M349T303_1 349.026364469188 349.025154260381 349.039580525983 302.737 300.636 321.616 27 22 9487 16865.49865 22906.6096363637 14831.7225 25173.9546666667 26116.6795909091 25780.8042352941 44040.9372000001 30550.52 19359.16125 12614.4114 12593.4157142857 20066.8599999999 20536.1834411765 5532.18023003472 17012.73616 13550.805 19173.391076923 22969.4400000001 27383.0093999999 9928.215 7418.27557894738 16825.76 10797.304 6116.92192077637 4680.73658511513 4608.96787944593 17 2 189 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Gliotoxin;Hydroflumethiazide C10595;C07763
M349T374 4.75475008136237 0.00211909374078085 0.00432900432900433 0.00597319230648776 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.00741945533495 Sc:Vv 0.284873762273422 0.220481089641678 up 7541 M349T374 349.130975223427 349.12974229385 349.132027928515 374.186 370.844 382.494 17 17 39702 38204.312610973 25771.7663636364 37086.3626086957 20875.369167162 20927.0201904762 18932.2433850098 116005.604727273 211745.759460784 120655.518409091 147829.224 119348.868571429 185157.625714286 223983.432571429 215317.499047619 27175.2447967529 17340.5892370605 23161.1966959635 32164.7571428571 43209.5052631578 34045.8932030719 124068.294691606 65459.4705226732 370161.650185714 236353.819989247 285784.5032 292360.591714286 [607][M]+ [M+H]+ 348.115 3 16 97 TRUE FALSE 0 0 1 0 - - - - - - 4 γ-L-glutamyl-(S)-allyl-L-cysteinyl-glycine;chelerythrine;O-sinapoylcholine;sarpagine CPD-17444;CPD-16782;O-SINAPOYLCHOLINE;CPD-4243 7 Nitidine;Chelerythrine;Compound;Procaterol;Sinapine;Cupreine;Sarpagine C09595;C12227;C06489;C13235;C00933;C06530;C09239
M349T397 0.188150408713521 0.000143298151910253 0.00216450216450216 0.00077282402385727 0.00565386624040257 1 1 1 1.27990405138258 Sc:Vv 0.284499737134265 0.101784845173944 down 7540 M349T397 349.1309137057 349.130101125461 349.131831365064 396.595 394.971 402.188 22 22 58239 267319.887419355 365846.994999999 416613.997037037 146513.11883871 184892.272727273 154522.992 113857.343863636 96128.3973467427 86569.5149333335 99935.7193076924 95562.6723333332 133126.264736842 131635.322666666 182487.593511111 180250.15 119908.62 215771.146914894 237971.871666666 198833.733172414 206101.798181818 133546.182631579 67431.0175 88875.3274732317 66339.3767589222 95635.8375 101901.743749158 [606][M]+ 18 19 132 TRUE FALSE 0 0 1 0 - - - - - - 4 γ-L-glutamyl-(S)-allyl-L-cysteinyl-glycine;chelerythrine;O-sinapoylcholine;sarpagine CPD-17444;CPD-16782;O-SINAPOYLCHOLINE;CPD-4243 7 Nitidine;Chelerythrine;Compound;Procaterol;Sinapine;Cupreine;Sarpagine C09595;C12227;C06489;C13235;C00933;C06530;C09239
M349T42 0.11840307342977 6.27766878938243e-06 0.00216450216450216 9.28384301343009e-05 0.00565386624040257 1 1 1 1.37324714534954 Sc:Vv 0.105630485348822 0.0473771677697485 down 7547 M349T42 349.18283007979 349.179617828564 349.183633397802 42.04 33.616 46.76 27 26 220606 500108.05936 268797.961956522 502733.892631579 256544.125511111 353349.755294118 169225.757647059 450962.142631579 390876.126717949 381287.356947368 361808.824615385 374450.3392 359400.412391304 340149.114705882 289688.42336 566687.104 633640.0546 259260.357111111 137845.453022222 527407.124869565 312259.9344 67288.0773913043 42084.4687777778 45690.2832631579 43629.7481578948 31338.4043333333 43996.2327692308 [608][M]+ [M+Na]+ 326.194 77 20 308 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Callytriol;Schizonepetoside C17005;C17638
M349T424 0.311811937045622 0.00153834528045041 0.00216450216450216 0.0046162300452648 0.00565386624040257 1 1 1 1.03491500414506 Sc:Vv 0.308574741445165 0.138970392401667 down 7539 M349T424 349.131151350356 349.129869660828 349.131912324235 424.352 416.755 425.544 23 21 17033 67744.6399999998 100405.787368421 155024.133268293 82206.9016363638 46407.6721052631 84394.7475833334 33584.341764706 45237.300308891 59536.7346 41969.6298947369 57960.7335135136 76874.9774999999 82230.1432820511 71101.8894375 79891.4286363635 52627.832173913 52694.2496363636 94674.7336842104 42711.2810526315 67659.4464000002 50042.9087611607 28583.3710327148 40266.0682800293 55146.7386099008 44555.0915789474 43186.043478261 [605][M]+ 20 13 161 TRUE TRUE 0 0 1 0 - - - - - - 4 γ-L-glutamyl-(S)-allyl-L-cysteinyl-glycine;chelerythrine;O-sinapoylcholine;sarpagine CPD-17444;CPD-16782;O-SINAPOYLCHOLINE;CPD-4243 7 Nitidine;Chelerythrine;Compound;Procaterol;Sinapine;Cupreine;Sarpagine C09595;C12227;C06489;C13235;C00933;C06530;C09239
M349T46 0.0545027115125238 4.70863803894099e-05 0.00216450216450216 0.000351042849865753 0.00565386624040257 1 1 1 1.4483352553157 Sc:Vv 0.286507844784778 0.289312977120983 down 7517 M349T46 348.984660389349 348.982709334726 348.986073300923 46.0605 40.137 49.067 14 13 5810 3750.22333333333 1537.01285486636 10502.8 2743.22345256805 2706.34245499321 1149.06639289856 4654.716 4877.61986538462 7476.59259259259 2724.49476923077 5466.63129166667 4190.89895 6602.55931034483 5224.79625 39977.7807586207 10715.4395 1131.52128158569 421.712809782762 13803.768 1317.38389333089 329.586465454102 547.983850479126 391.357645781144 79.0371584684952 208.164445960003 214.700320850719 79 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M349T515 0.275839647207302 0.00243275825612312 0.00865800865800866 0.00664543188132887 0.0176845392272772 0.944444444444444 0.75 1 1.06171516144045 Sc:Vv 0.157763632970487 0.00793954604091976 down 7552 M349T515 349.230011056496 349.228865050601 349.232162347214 515.3445 509.616 528.669 22 20 13670 57403.2593999999 34878.3193255815 16450.5072972973 48120.5027647061 58744.1173684211 97798.5781379307 19524.4122857142 17793.4233214286 17516.02384 19805.3897407408 20709.444 25533.9055833334 20642.6329705882 14850.1734468085 13268.6054090909 23115.191707317 47040.0735000002 13881.105 14570.5296190476 30257.7949999998 12009.0551932199 12972.6429021926 15293.3376617432 12148.9111240932 13173.5182680876 15249.0854980469 [M+H]+ 348.218 6 5 87 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M350T354 0.287377743371474 0.00116528899844055 0.00216450216450216 0.00373203561826903 0.00565386624040257 1 1 1 1.06705995285885 Sc:Vv 0.294621659076369 3.79567928067409e-08 down 7557 M350T354 349.957649236299 349.951615031899 349.961647711915 353.698 350.713 362.006 22 22 3417 14381.3739130435 10581.0876190476 12442.5463157895 6707.92909090908 8287.50285714282 14051.4995652174 12792.4082 10296.50475 7886.436 6966.15714285713 7707.68210526316 6739.06000000001 7462.60105263158 13506.5210803804 6994.27166666667 5308.14333333333 10102.76256 17511.9655380249 6871.44839999999 10874.6627906977 7549.98733215332 7136.09277777777 4348.1252631579 2505.29521595348 2325.55745454544 5882.998 49 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M350T397 0.181627602673411 4.91493613627646e-05 0.00216450216450216 0.000362287800339827 0.00565386624040257 1 1 1 1.29590776870537 Sc:Vv 0.342536199005512 0.218622867993904 down 7570 M350T397 350.134301074198 350.133222417291 350.136367795135 396.949 394.971 401.838 21 21 9911 48109.3735882354 61942.2692307692 61229.4666666666 25875.08240625 34893.4023333334 29038.0093023256 25521.4463225806 17679.5345945946 22823.3731219512 14144.9233846154 8024.53944444442 21498.0876923077 25762.09275 28985.851375 29207.8961538462 20090.5 29242.1475200001 46641.1259803921 34826.6237 36147.5549090908 19312.5143478261 13665.8227027027 19207.669027056 30756.1541803533 20855.7220011393 26621.8561843346 [606][M+1]+ 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 (S)-scoulerine;(S)-coreximine S-SCOULERINE;CPD-19604 13 Mitomycin;(S)-Scoulerine;Salutaridine;Naloxone;Boldine;Bracteoline;Cularidine;Cularimine;(S)-Isoboldine;3-Acetylmorphine;6-Acetylmorphine;(R,S)-Scoulerine;(S)-Corytuberine C21161;C02106;C05179;C07252;C09365;C09366;C09400;C09410;C09541;C11778;C11781;C12326;C17591
M350T42 0.140512925308254 7.03452425277826e-06 0.00216450216450216 9.9407719507769e-05 0.00565386624040257 1 1 1 1.31085684353546 Sc:Vv 0.113563822783141 0.0659745432474455 down 7575 M350T42 350.186290650057 350.184844686943 350.187378928288 42.084 39.902 46.76 26 26 36694 89421.717 46795.3663333333 82264.7117647059 40907.5146666667 60971.418 29736.71365 77019.5631935484 65029.9112903226 61107.9581666667 67319.228 60153.0945365854 59973.5966666666 59937.9227567568 47918.0241923077 90580.4504137931 107170.028842105 41913.3822352941 24080.6046315789 88063.9869512195 55984.7925 12227.677 8599.14878947368 11114.4553333333 8877.83473684211 5792.05714285714 8773.725 [608][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Biperiden C07941
M351T181 4.22368426510377 0.00137472785755141 0.00432900432900433 0.00424440005809663 0.00981981553079373 0.972222222222222 0.874305555555556 1 1.04202530778539 Sc:Vv 0.389439499062492 0.289168713952291 up 7600 M351T181 351.103936720855 351.095110448144 351.105128869471 180.509 174.664 186.583 21 20 29388 28747.6343470982 16235.5974 8247.36704761905 12754.9041052631 14392.0688160488 57518.13 105526.72696 149425.476052632 42676.3344000001 75257.1457 83568.0516129031 62515.5521034482 61428.2377142857 69490.9988275863 7805.02454884847 6803.42574960214 7331.00535935622 10329.56785 2869.13346915409 8037.29117647058 175528.784947369 155671.416 122675.893547619 157934.1112 88735.6631578948 78633.069047619 [613][M]+ 107 15 85 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Penicillin;Penicillin;Anisatin;Paeonoside;Olanzapine C08126;C17404;C09294;C10717;C07322
M351T302 0.134075773135217 2.07534488862242e-05 0.00216450216450216 0.000199834806351628 0.00565386624040257 1 1 1 1.45523320809838 Sc:Vv 0.571593082712229 0.291518399373976 down 7589 M351T302 351.022830975516 351.019876869079 351.028159110572 302.2765 297.98 317.935 20 18 5004 29085.9901578948 25047.04 8881.21666666665 21804.4118571429 34203.2608196721 16145.9475555556 25174.9263666667 17388.7602777778 10307.7445714286 2767.4175 8849.3318359375 12599.6353333333 10859.2850952381 5906.59504857557 6401.6032631579 17535.6766466413 9155.99842105262 16734.2528555734 11721.4566956522 12696.2775 5026.20442857143 2568.25839572483 5105.39065656991 2984.07611764705 3535.2816877694 5423.87041727702 [M+2K-H]+ 274.099 17 1 57 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 2,3-Dihydrothienamycin C20820
M351T31 4.02128184318862 0.00211722697402765 0.00432900432900433 0.00596936151885924 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.14411780882997 Sc:Vv 0.240757246168716 0.08918593755213 up 7621 M351T31 351.322447045826 351.318851040958 351.324090870752 30.76 28.861 34.499 15 15 3048 1507.88174213063 4002.03593333333 1769.72577813955 715.080272727273 1289.66509090909 2481.74512342973 2354.60018181818 1941.39542857143 2706.34433644613 3204.53369140625 3404.22146606445 2971.56969451904 2083.72381366383 1779.95412990025 5400.41888235294 1574.07785714286 1914.94403225806 1153.04 1590.31307142857 2679.19202717868 2309.68888888889 6397.57341666667 9493.46357142857 6329.25 6921.975 3736.96 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M351T316 32.0659116202534 0.00273558013981574 0.00216450216450216 0.00726009383833266 0.00565386624040257 1 1 1 1.68824606884987 Sc:Vv 0.475102840340376 0.0788888410386068 up 7598 M351T316 351.104304969692 351.095918703383 351.106359958375 315.991 310.812 318.446 22 22 288762 3375.37199999996 22086.512 23623.7661739131 9748.87199999991 24239.2392292023 3352.3144 37584.5234285714 40868.3672222222 94275.9746000003 121809.4353 130226.096 50401.9960000001 57473.7289166666 94335.579411765 28700.5428390503 23698.5493164062 15455.88 29684.5988769531 6574.53439999998 30386.2000000001 39385.3806666666 129937.841891892 1034195.68842105 45451.692 1014798.5595 437781.356000002 36 6 386 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 Penicillin;Penicillin;6-[2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,2-dihydro-7-hydroxy-9-methoxy-cyclopenta[c][1]benzopyran-3,4-dione;Anisatin;Paeonoside;Olanzapine C08126;C17404;C19590;C09294;C10717;C07322
M351T338 0.333915239163898 0.00402564083500101 0.00216450216450216 0.00990363241203324 0.00565386624040257 1 1 1 1.00241616619884 Sc:Vv 0.429201755884109 4.65488477928016e-08 down 7582 M351T338 350.894845144159 350.889246635948 350.897731635859 338.1655 328.358 346.303 22 20 2519 15223.32 11670.6418958333 7715.28921428571 7151.71785714288 13940.1733333333 17118.6657777778 14676.5204347826 11979.6057777778 9377.78978271484 4782.86470588236 4558.76922222221 11157.1536696862 7037.58733333335 4923.84437764486 20067.2316 15035.5175510204 12501.3562307692 8033.92000000001 13394.9524090909 7006.18544999999 8433.10819999998 4879.64370117187 4690.67893192686 2119.50749999999 1011.76016666668 3321.60488260203 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M351T353 0.228532255463226 0.0023141975251633 0.00216450216450216 0.0063911259943131 0.00565386624040257 1 1 1 1.20682354255441 Sc:Vv 0.0766773929164163 0.0166427183258875 down 7593 M351T353 351.067987899313 351.067315919687 351.068860557604 353.177 345.784 359.234 27 26 635907 4759272.15652174 3124311.28956521 3653588.21999999 1747904.93333333 2760560.09999999 3579670.76478261 3589103.89926 3124015.84217241 2887883.0727037 2976669.61666666 2812467.73214285 2899654.43793103 3074431.875 3297090.72642857 3390912.90416666 1514202.53236364 3257337.46695652 4555579.94823077 2168141.05096774 3949566.69429167 1530053.44285714 1804333.20413793 834281.707499998 210208.394642857 1007336.83947059 1309760.76668421 [612][M]+ 49 26 280 TRUE FALSE 0 0 1 0 - - - - - - 5 2-succinyl-5-enolpyruvoyl-6-hydroxy-3-cyclohexene-1-carboxylate;(Z)-1-(glycylcystein-S-yl)-2-phenyl-acetohydroximate;vicianose;primeverose;β-D-apiofuranosyl-(1->6)-D-glucose CPD-9924;CPD-12385;VICIANOSE;6-O-BETA-D-XYLOPYRANOSYL;CPD-9004 6 Bergenin;2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate;Vicianose;Arabino-galactose;6-O-beta-D-Xylopyranosyl-D-glucose;6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose C09919;C16519;C01625;C07285;C08245;C11535
M351T380_2 0.116943515896876 0.000298000491029502 0.00216450216450216 0.00131640224675804 0.00565386624040257 1 1 1 1.5122713578023 Sc:Vv 0.156245721277874 0.112666771907083 down 7592 M351T380_2 351.06814541751 351.066980377007 351.068820717906 379.8725 367.713 386.094 28 25 126398 1077784.42276744 774114.642886365 809643.102750001 408932.293307693 561546.576500001 790217.568000001 290506.41792 218898.170875 293707.74125 217441.906956522 204930.544 203025.333521739 207124.196521739 212398.34 935096.212086956 778001.76 601418.762590909 496261.102325581 224495.467742137 633442.646372092 233792.39640625 260301.513970588 41553.421 46416.8044642858 54705.5625 64481.60104 23 14 51 TRUE TRUE 0 0 1 0 - - - - - - 4 2-succinyl-5-enolpyruvoyl-6-hydroxy-3-cyclohexene-1-carboxylate;vicianose;primeverose;β-D-apiofuranosyl-(1->6)-D-glucose CPD-9924;VICIANOSE;6-O-BETA-D-XYLOPYRANOSYL;CPD-9004 6 Bergenin;2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate;Vicianose;Arabino-galactose;6-O-beta-D-Xylopyranosyl-D-glucose;6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose C09919;C16519;C01625;C07285;C08245;C11535
M351T39 6.65170753586895 9.73919323226942e-05 0.00216450216450216 0.000579765543452109 0.00565386624040257 1 1 1 1.35978977723198 Sc:Vv 0.252888134785428 0.231192139582316 up 7602 M351T39 351.121748449677 351.115746044378 351.123790910766 39.182 28.861 44.106 33 21 9886 4146.42909090909 2396.43858146667 3748.81457977295 2481.488125 2995.335 2837.60152941177 8955.667 6853.83333333333 12897.3051428571 7715.05411764706 6647.29615384615 7223.725 7270.50882352941 7502.3 4503.01039392808 3779.072 5648.2335 1485.63272727273 2903.61358896891 3926.34084320068 17374.357 20032.23075 55409.9285 19959.8475 17070.831 24620.9685714286 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 ampicillin;thebaine CPD-9195;CPD-7710 4 Decursin;Libanorin;(-)-Deltoin;Pencycuron C09258;C09272;C17482;C11012
M351T398 0.0425815075711796 1.36548124730158e-06 0.00216450216450216 3.42301983465346e-05 0.00565386624040257 1 1 1 1.86230295175568 Sc:Vv 0.140378265077454 0.105289949726492 down 7588 M351T398 351.031669267124 351.030254977138 351.033014145503 398.0005 396.551 400.318 20 20 15515 111167.705914286 89534.991923077 100190.656666667 74177.1490909091 90318.4418 60892.5 68308.0824516129 55041.1819629629 71479.8343396227 50840.4836000001 58971.2740666667 52279.4750937499 48716.4541818182 52350.84203125 53793.4281818182 54693.4752 50165.4513157894 78556.4906388888 33961.2067352941 87673.3412500002 4313.69877115885 3302.38174325448 2707.87439182826 9696.79707752575 2702.64707641602 4966.79832300647 [611][M]+ [M+K]+ 312.069 18 4 43 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Inosine-5'-carboxylate C03280
M351T510 11.4187731612103 5.20573590772141e-07 0.00216450216450216 1.82154276985359e-05 0.00565386624040257 1 1 1 1.54506845621658 Sc:Vv 0.40282106741925 4.09176246026046e-08 up 7585 M351T510 350.97206263727 350.968573909858 350.973668393255 510.194 503.22 514.787 24 23 8224 2132.00000000001 3019.26874999997 1747.20655732996 2601.87087500004 3160.09600000001 3676.06999999998 8958.08637500005 36368.3100000002 35958.9717500001 32047.7371428571 29166.3525714285 21396.7754444444 12761.5187368421 28230.540631579 3015.168 3130.71154545456 4544.16666666666 3152.89700000003 1251.11103515625 2022.24272727272 15787.2724999999 12945.4795333333 33596.2560000002 28440.2043333333 44534.1241904761 42923.4699999999 [M+H-2H2O]+ 385.991 [M+H-2H2O]+ 385.991 90 2 47 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Triphenyltin;Triphenyltin C14413;C14413
M352T30 32.5410229217372 3.9652559905587e-05 0.00216450216450216 0.000316817925208793 0.00565386624040257 1 1 1 1.9866115978045 Sc:Vv 0.192229432800092 0.183310311057091 up 7637 M352T30 352.128619971134 352.123990509924 352.135409488055 30.419 28.861 41.913 17 16 9272 1642.269375 157.641677856445 820.938209109836 270.427267186782 665.434050877889 744.370565217391 5992.23415384616 5313.26832 5129.5485 6186.5308 7991.0125 4481.41788888889 4962.33252941177 5408.63700906854 1891.3439745652 2061.139 835.429122447968 379.579962730408 1326.22967327342 535.239639843211 23952.859875 20926.719 34095.9581111111 26375.44485 30725.585 28020.8273684211 [M+NH4]+ 334.086 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 19-Hydroxy-8-O-methyltetrangulol C12400
M352T362 6.93755790932766 0.00880093988230629 0.00865800865800866 0.0187010031079478 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.08542523799077 Sc:Vv 0.129386245158195 0.112215512620113 up 7636 M352T362 352.128876940088 352.127698790771 352.135969261611 362.198 356.056 381.419 27 25 82731 13917.1945769231 18208.9519615385 29067.71875 7027.03619047619 10410.48125 12727.9045714285 72340.729 80259.8934285714 87871.9383499997 86393.1395714286 89617.3079999999 76606.042105263 106597.62135 83501.1145000003 31591.3825238095 18811.2653846154 21500.1976 31453.84 5147.09333333333 8153.22985714287 41527.4562500001 32269.6476923077 324207.374210527 67619.3327331543 270007.322399999 142352.394999999 [614][M+1]+ 51 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 9 N-Acetyldemethylphosphinothricin;Oxycodone;Paroxetine;Ethylmorphine;Armepavine;Erysotrine;Laurifine;6-Ethylmorphine;3-Methoxyestra-1,3,5(10)-triene-16,17-dione C17950;C08026;C07415;C07537;C09342;C09423;C09565;C11780;C15078
M352T376 0.16188183412654 0.000269722320661784 0.00216450216450216 0.00122107251598791 0.00565386624040257 1 1 1 1.33437795056215 Sc:Vv 0.247503460441469 0.221287254165187 down 7627 M352T376 352.040525550588 352.038460074376 352.047259068019 375.934 358.062 378.523 21 19 6151 28085.6706101695 8703.38842105265 13892.0338616004 29707.295173913 17344.6776470588 41255.7215952381 13567.8115384615 16950.3580645161 16303.8348076923 17143.5188 8908.6608333334 20713.6899594907 14117.8025277778 20190.869945946 13782.804673913 12511.4699090909 18127.5418554235 13024 29970.3997826087 11078.8330714285 9818.93963368734 4289.82347368422 7346.11028320312 3641.86241319444 7261.72920109675 1881.22909090909 [M+Na]+ 329.051 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 adenosine 2',3'-cyclic monophosphate;cyclic-AMP CPD-3707;CAMP 4 Mecarbam;3',5'-Cyclic;2',3'-Cyclic;3',5'-Cyclic C18661;C00575;C02353;C02507
M352T398 0.238350147056157 0.0026323498188264 0.00216450216450216 0.00705977116290957 0.00565386624040257 1 1 1 1.24104100842412 Sc:Vv 0.177248036644327 0.175941216823522 down 7626 M352T398 352.035347438876 352.031418964021 352.03620664617 398.06 388.348 400.318 13 13 2652 16618.9028148148 11590.4115 13680.3774285714 14274.3396931966 16652.9522972973 11139.2645145539 11310.13 6956.6664090909 9517.24246153846 9398.544 8072.43153846152 6730.57721212122 10303.0850577519 7874.35714285714 12753.8672170331 12455.6355917043 13199.95375 10757.6367126465 5672.31735610962 12398.8659444444 3249.51099537037 3591.79701585036 880.82400000001 6006.45587158203 6483.81659749349 5165.65209329539 [611][M+1]+ 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Albendazole-beta-hydroxysulphone;Albendazole-gamma-hydroxysulphone;Hexaconazole C16628;C16629;C18466
M353T130 0.12014585854073 0.0022606297295437 0.00216450216450216 0.0062817829662598 0.00565386624040257 1 1 1 1.45289708757807 Sc:Vv 0.206803994342978 0.149082076368086 down 7666 M353T130 353.083552690197 353.078124580648 353.089519823322 129.842 118.8 152.376 27 24 8275 26986.674 194254.281030303 28935.15828 48662.7585666667 83121.3679245283 24316.3544 35075.9480487805 35157.5405925926 24529.3018666667 33354.2295744681 23348.7392188763 18212.2416 27767.8674054054 25631.363 48578.52 14154.6405769231 70707.1699999999 15649.335 10522.8433333333 25265.708 4864.1177 3804.55044444445 2313.22285714286 31936.7968421053 3185.69441666667 23321.9876138788 122 8 23 TRUE FALSE 0 0 1 0 - - - - - - 1 1-O-vanilloyl-β-D-glucose CPD-15006 3 7-Hydroxymethyl-12-methylbenz[a]anthracene;4-Methylumbelliferone;1-O-Vanilloyl-beta-D-glucose C19562;C11584;C20470
M353T235 0.1426831434628 0.00746952655601756 0.00865800865800866 0.0163689140203352 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.10757997983396 Sc:Vv 0.319327943273847 5.7141859729209e-08 down 7656 M353T235 352.95404565298 352.952025332278 352.955728834401 235.3965 230.321 237.646 14 14 1367 3145.56738461538 237.289298502604 1776.06 1433.852 737.586666666667 415.638 999.312000000001 1100.62478571429 836.397900000001 1569.42583333334 1759.99058823529 987.881167325107 1987.986 1493.28266666667 1419.90530649821 3987.09952380952 205.804992675781 1150.422 796.484222412109 640.974477914663 485.549926757812 234.578099568685 199.925158909389 490.42493057251 628.009471348354 278.061532827524 39 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M353T264 0.337620127275626 0.0128620011461884 0.00432900432900433 0.0256346071326897 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.07588745591351 Sc:Vv 0.538045684136901 0.163495135385958 down 7669 M353T264 353.091451932567 353.088997138338 353.095935850128 263.5515 254.414 275.142 22 21 7480 35300.868 27805.0725 29339.1617971567 29672.4753496219 45780.3449999999 59451.6420689655 55296.0765 58698.9604 23000.8009462099 21219.6542246749 17151.4122448979 32158.8143333334 29832.6686451613 11196.433 25415.360119403 10327.6813043478 19640.115 48122.4072 47152.3975806452 25206.3081111111 34387.7171111111 6911.2197368421 8285.84586206895 35143.8700045072 2628.40076923077 13212.76275 19 10 31 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M353T381 4.41985396741469 0.000237715539819338 0.00216450216450216 0.00111525203577652 0.00565386624040257 1 1 1 1.17454737120288 Sc:Vv 0.0452256853398353 0.0420594394502159 up 7667 M353T381 353.08376102518 353.082811770485 353.088805222876 381.111 378.708 401.435 34 26 314586 356871.587126583 180292.854176471 167223.550588236 88337.5246470592 87685.2531250003 113017.427111111 528962.338421054 492043.04575 460928.113947367 470458.499399999 522148.680769231 477785.066500001 474015.2586 455797.808099999 263345.295 252981.350526316 258993.265 80343.1658823527 37622.5083 207500.855 1210292.57947368 1488993.24 630084.913333334 654669.489 793160.992105263 860979.789473684 [620][M]+ 23 19 202 TRUE FALSE 0 0 1 0 - - - - - - 1 1-O-vanilloyl-β-D-glucose CPD-15006 3 7-Hydroxymethyl-12-methylbenz[a]anthracene;4-Methylumbelliferone;1-O-Vanilloyl-beta-D-glucose C19562;C11584;C20470
M353T39 27.2139514308496 5.07394669566622e-06 0.00216450216450216 8.1383889905795e-05 0.00565386624040257 1 1 1 1.83847860590153 Sc:Vv 0.192287945694783 2.21076965530177e-07 up 7677 M353T39 353.137815960666 353.136599815841 353.149013886868 39.2085 29.834 45.34 34 25 42567 4210.05 3954.56 10061.0692105263 3714.272 6491.36478571429 7865.17835294118 21529.034625 37640.5541052632 32843.5875 23655.3825 26675.9904375 26864.78125 23616.0082352941 25282.4426666667 7389.27731111111 4769.29725 21764.8219090909 1763.7102 3159.81930743947 9972.53888888889 56922.0925 215151.797318182 65676.1714285714 183376.085578947 209896.797804878 235782.87 8 3 442 TRUE FALSE 0 0 1 0 - - - - - - 4 (+)-5-deoxystrigol;gibberellin A51-catabolite;gibberellin A7;gibberellin A5 CPD-14652;CPD-498;CPD-6975;CPD-15217 10 8-(3,3-Dimethylallyl)-3-methylgalangin;8-(1,1-Dimethylallyl)-3-methylgalangin;Sudan;Podolide;Gibberellin;Gibberellin;Gibberellin;5-Deoxystrigol;Magnocurarine;Lotusine C11578;C11579;C19527;C09173;C11854;C11867;C11871;C18037;C16991;C17567
M353T469 0.0314734399091557 2.8186185080061e-05 0.00216450216450216 0.000247766561949555 0.00565386624040257 1 1 1 1.73835405923798 Sc:Vv 0.068656864766604 0.0445920472447585 down 7679 M353T469 353.166006233856 353.164478185479 353.166954280659 468.967 463.456 472.581 24 24 53210 43348.5 36416.0564999999 236165.107047619 29412.5401111112 112716.0225 169070.4201 95330.9765714288 104966.389 97022.5879999998 98280.6025000002 89648.0340000001 102291.263411765 109807.215909091 103757.341428571 119124.957285714 56640.6293636363 198861.229714286 44033.3152380953 6200.31814285715 34322.33345 7535.66940789474 1969.34181818181 3442.02181818182 6233.46428571427 6328.9550508198 2067.54444444445 [M+H]+ 352.161 37 14 226 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M353T479 16.3756778327665 5.08949307248375e-05 0.00216450216450216 0.000369821817386845 0.00565386624040257 1 1 1 1.31182793812653 Sc:Vv 0.650209903754104 3.91897807346262e-08 up 7687 M353T479 353.49870139475 353.495955939958 353.501895294577 478.743 475.876 489.451 14 13 3445 539.0388211337 363.387552012568 255.619624925696 997.752708435059 1015.57512100883 1013.22487709739 4446.17745000001 3842.87428571429 8068.19156756757 9847.48293749999 7420.57136363637 14010.7247142857 17574 1463.99264144897 797.234128205673 264.596771240234 243.496956961496 242.879065472147 229.09622446696 447.780611673991 25923.3760000001 25825.433375 4105.3808888889 6315.67988235292 4020.63157894737 12472.4623913044 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M354T273 0.173608408439582 6.41464124742034e-05 0.00216450216450216 0.000432263101193032 0.00565386624040257 1 1 1 1.31778969276103 Sc:Vv 0.586535653548718 0.146707387019075 down 7704 M354T273 354.107850138366 354.1064418037 354.109199636769 272.714 258.813 275.759 19 17 8017 28874.3516 20341.8053333334 24156.162631579 19416.0425003715 30984.0956666667 21204.3270588234 10084.8425833334 6906.60211447011 8496.22245788574 14062.7140425532 12156.77925 10126.7380952381 11628.859 30061.5857142857 14996.5130454546 13061.2831363636 13630.2232666016 38849.8648085106 19726.236631579 26789.3361002604 6319.65179177989 8078.63563157894 4261.54012207031 16469.190225 5567.9207611084 7661.36833333331 61 3 326 TRUE TRUE 0 0 1 0 - - - - - - 1 reduced β-nicotinamide D-ribonucleotide NMNH 12 Clavamycin;3'-Hydroxy-N-methyl-(S)-coclaurine;Nororientaline;(R)-Norreticuline;(S)-Nororientaline;(S)-Norreticuline;Oxycodone;Cephalotaxine;(R,S)-Norreticuline;3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one;4-Nitroestrone;NMNH C17364;C05202;C05317;C06516;C06518;C06520;C08018;C10580;C12329;C15018;C15362;C21113
M354T30 0.0483046547120147 0.00101622709104391 0.00216450216450216 0.00335026918308467 0.00565386624040257 1 1 1 1.53751604750825 Sc:Vv 0.571079951916267 4.36979585817979e-08 down 7718 M354T30 354.371126977977 354.369741843981 354.373585559078 29.51 27.977 31.569 15 15 6835 19078.8072631579 4460.68764705882 13652.6298421053 2542.7362 984.154131889343 1571.13257142857 886.874888888889 860.448750359671 443.47970867157 560.026055472238 497.380005700248 416.222416877747 0 821.346408367157 2515.998 1909.3305 2322.85769230769 8331.16666666667 3221.76 1050.786 816.734410967146 2216.59827709198 2622.88714285714 1094.75336456299 1847.27427272727 1860.4496 [M+H-H20]+ 371.371 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M354T309 0.141984909674779 1.04546570662508e-06 0.00216450216450216 2.8651609120725e-05 0.00565386624040257 1 1 1 1.42358618928916 Sc:Vv 0.367932827815426 0.264843792343293 down 7689 M354T309 353.593058884882 353.589529097725 353.595727724637 308.604 305.673 315.275 20 20 10594 55043.1665833333 73436.8086486486 71897.4923333335 36096.9285454546 34253.8515789473 38672.3685714286 17079.6956363637 21896.5851428571 20265.0351025641 15759.6586666667 17036.6134761905 6856.47857142857 14146.5165652174 6620.08626487038 16571.102945079 6550.60970588234 13748.427 27567.5645454545 4650.28166666669 15110.0646666667 9883.11161904762 4799.22107142857 3607.0666809082 6024.80130731492 3745.40329642918 6478.11787746264 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M354T318 0.171419845043809 2.7057705529997e-07 0.00216450216450216 1.16101256903714e-05 0.00565386624040257 1 1 1 1.36831720963458 Sc:Vv 0.379582466156031 7.23091771573533e-09 down 7702 M354T318 354.107658122417 354.095342358266 354.1093135526 318.455 306.833 320.935 22 20 9911 41341.547826087 52105.1039999999 46928.6400000001 78871.6854545454 48189.4147368421 36412.7568749998 32747.4081818182 28851.8604708585 30897.4748108108 38205.6495714286 31775.1186666667 15156.2875333333 25921.812 56513.6228787878 24216.6896 21388.7944285714 13169.6961818182 43087.40625 33093.2561304348 39146.681 19580.6401 27140.6059701102 27068.6211053757 19738.9958333333 20923.0552135649 29085.4491230358 [M+H-H20]+ 371.112 25 2 445 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M354T33_1 0.221555721776313 1.85186591063511e-07 0.00216450216450216 9.71981585327542e-06 0.00565386624040257 1 1 1 1.15965711271133 Sc:Vv 0.214690131789063 0.188797202463479 down 7691 M354T33_1 353.935241650741 353.930148981646 353.9366358335 33.3215 4.64 48.296 36 23 3045 12824.0466666667 10650.7497826087 12124.0251666667 10378.2108666667 9657.24812499999 6946.368 11435.3646666667 12896.6580952381 10223.94 9598.6175 6149.121 9745.57619047619 10190.14656 6854.31157894737 8017.22475 15010.944140625 10158.3054545455 14459.0176923077 17463.71875 11188.5345 2593.25487409319 3248.46614634146 2911.2351 2476.86987476349 1660.42666666667 2789.06454679701 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M354T33_2 20.0505769226385 1.94546552180591e-08 0.00216450216450216 2.78937050486245e-06 0.00565386624040257 1 1 1 1.76384768090794 Sc:Vv 0.271249546722592 0.163651607650509 up 7709 M354T33_2 354.143628391175 354.141332065206 354.154710244023 32.5575 29.913 50.141 26 21 19889 2985.93589819631 3076.31055014474 2773.34428571429 2168.25 2174.805 1614.1835625 20893.0272545455 19539.46 17018.9835294118 18211.2829411765 30515.1569318182 30718.4042857143 30161.734125 31555.5732702703 5258.72444513682 2160.44307692308 6198.63652173913 3264.0751023726 5527.15770334005 3459.81810526316 75074.2104 70191.8773333333 99182.2041538462 82790.0745263158 86641.4868421053 69914.0994444444 [M+CH3COO+2H]+ 293.109 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Acetylmuramate C02713
M354T436 0.203979915000862 0.0120941932077049 0.0151515151515152 0.0243353464903281 0.0286669397548059 0.916666666666667 0.693055555555556 1 1.12624117873003 Sc:Vv 0.133328064206866 0.106629566090028 down 7707 M354T436 354.129133129034 354.120774630842 354.129901489884 436.046 432.155 437.838 23 23 22285 17941.4642105263 14360.7136666667 4937.12526666666 38704.7905882352 34083.4863157895 64764.8896399998 14964.8208 11164.692 14232.5654626866 10937.134 11375.8642105263 11964.7772222222 10619.8423076923 10255.3777777778 14946.492 7668.13499999998 20163.2235 15409.1863157895 11624.8456470588 12830.5582258064 13849.2792480469 3112.8 7222.54159545898 1605.50000000001 11673.1772623698 4688.08417647059 [M+K]+ 315.172 7 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M354T470 0.170828600405448 0.000813143387336095 0.00216450216450216 0.0028292769472952 0.00565386624040257 1 1 1 1.18316767609775 Sc:Vv 0.111038122168512 0.066098153028181 down 7710 M354T470 354.168956896824 354.164235480405 354.170455705211 469.992 466.729 475.699 24 24 8885 8339.44375000002 11740.78 40913.9891999999 8326.23219999999 19480.1117 31305.4098636363 19961.14 21303.5344166666 19081.2284782608 16722.8038571429 18940.5657142858 18315.7899642857 22629.7845454546 22596.4789642857 19886.2527142857 14968.0552894737 32303.5903636364 11276.5155172414 3104.49533333334 6426.34999999999 4857.1047828311 6674.72130000003 5148.04033627717 7818.12985714285 2270.45 4494.67368421052 177 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 8 Melosatin;Erythratidine;Bucharaine;Bucharidine;Salmefamol;O-Methyllycorenine;Tetramethrin;Butoctamide C09221;C09424;C10649;C10652;C11771;C12241;C18373;C12946
M355T145 6.53531166825532 0.000126804314054124 0.00216450216450216 0.000704888094720726 0.00565386624040257 1 1 1 1.36310971833295 Sc:Vv 0.185120190088583 4.8255768934113e-09 up 7740 M355T145 355.153426997918 355.152931087212 355.154014230917 144.9635 134.353 151.792 14 14 126728 144895.997069603 200534.318215506 186932.433512812 253444.427630485 266605.661599532 148135.038346234 457456.299222222 671229.833113636 781570.299636363 764385.943534884 756884.105372094 797458.130526316 559743.573714286 657752.6192 261712.640887612 267916.918735411 346097.394468307 236182.696469625 89076.9407730103 423699.448996408 2054482.22157895 1420462.79655 1032887.22 399700.848461538 1405717.48611111 1243708.014225 [627][M]+ 22 11 2429 TRUE FALSE 0 0 1 0 - - - - - - 7 xanthohumol;gibberellin A51;carlactone carboxylate;gibberellin A4;16α, 17-epoxy gibberellin A9;gibberellin A20;geranyl β-D-glucopyranoside CPD-7119;CPD-482;CPD-14651;CPD1F-137;CPD-12354;CPD1F-140;CPD-18262 9 Dinocton;Cristacarpin;Futoquinol;Xanthohumol;Notopterol;Gibberellin;Trichothecin;Gibberellin;Gibberellin C18922;C10206;C10574;C16417;C17499;C02035;C09742;C11864;C11865
M355T262 8.67395484108158 0.000441927138241065 0.00216450216450216 0.00176725760690483 0.00565386624040257 1 1 1 1.49685064145144 Sc:Vv 0.219441261159158 0.134715472722897 up 7738 M355T262 355.153248555 355.146283919897 355.157958218368 261.729 245.985 276.597 19 17 17185 3874.86 3495.56 11431.0612775362 15220.1431192671 2944.43294117647 17316.3724928636 27083.8425882353 26799.3725294118 43273.1306666667 38234.4317419354 42496.5768387096 41404.7456756757 44956.0901621621 28567.305 17079.267578125 19755.0515039062 34867.4867864756 3410.59949999999 15027.1150094491 3541.96799999999 101385.404290093 93010.5625626137 108513.420521739 51810.36 67669.293478261 91235.0515555555 [M+Na]+ 332.171 42 3 352 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Isoxaben C18504
M355T27 0.0869967827135622 0.000584921227666516 0.00216450216450216 0.00220838756380065 0.00565386624040257 1 1 1 1.46387421985488 Sc:Vv 0.272871610589706 0.279481525498959 down 7727 M355T27 355.029123143008 355.026695571755 355.03403859527 26.82 25.597 27.997 15 15 2630 5693.727 485.263057899475 3151.03384615385 2593.41384615385 3854.5104 809.667105356852 1767.02166666667 2017.02822222222 3296.53053333333 1655.3126335144 1486.57916666667 2351.28 2424.87 2056.2372 711.279652173913 559.295976161957 316.318359375 1043.56444444444 1677.9 1536.18692307692 837.304894924164 337.072889539931 334.347302436829 146.785154342651 181.522029876709 210.654518604279 [M+H]+ 354.021 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M355T274 0.324175245515809 0.028229115910015 0.0649350649350649 0.0497959063396919 0.0986486055616434 0.833333333333333 0.540972222222223 1 1.03794670277275 Sc:Vv 0.859010118050361 0.15409778189932 down 7726 M355T274 355.03292983415 355.031757112348 355.03600251157 274.446 262.332 277.035 23 21 38651 27984.4920000001 53350.57975 44587.6564705882 19296.502629598 21476.4340597015 20653.4793972439 144546.2708 83507.7375999997 30475.7629473683 36326.2857619049 19137.4866666666 38724.8646212121 36528.9802105263 9429.07283477783 66003.9914999999 40845.55125 74410.9737313433 46801.8932786885 23170.5996873644 60494.0580000001 59656.275 6907.65828571431 8773.06678571428 21662.7774999999 975.908320835658 3495.06378571429 [626][M]+ 15 7 259 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cysteinyldopa C17935
M355T30 5.20164060164137 0.0002431760808059 0.00216450216450216 0.00113408218248115 0.00565386624040257 1 1 1 1.26446158135229 Sc:Vv 0.134132020518197 0.123656683880123 up 7744 M355T30 355.189592490782 355.188086130316 355.193260448324 30.292 28.261 39.856 17 15 5962 1994.61047581264 3266.94947102195 3005.37509885042 3028.40032450358 2745.94722232819 1788.10545454546 7194.286 9124.92 6005.24482608696 8490.228 9065 8049.47096774193 7815.83788888889 6991.1838 9919.51936101913 9345.01523624767 4155.07279968262 4935.66906582225 9938.86445045471 3513.30922265486 14830.04775 12066.195 23191.7060454545 6337.98666666666 23600.7963714286 18830.2933333333 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 6 capsiconiate;carnosate;gibberellin A12;diprenylphlorisobutyrophenone;kauralexin B2;gibberellin A14-aldehyde CPD-10356;CPD-18103;CPD1F-95;CPD-7107;CPD-13543;CPD-6227 12 Tephrowatsin;3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic;Callicarpone;7beta,12alpha-Dihydroxykaurenolide;Marrubiin;Premarrubiin;Gibberellin;Gibberellin;Gibberellin;17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one;13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan-17-oic;5,6-Epoxy-18R-HEPE C09970;C15030;C09067;C09081;C09128;C09177;C11853;C11857;C11905;C15068;C15459;C18175
M355T320 0.0811550278571132 0.000228564858404536 0.00216450216450216 0.00108269018544002 0.00565386624040257 1 1 1 1.41502589860764 Sc:Vv 0.47198401660346 0.0687127170843725 down 7725 M355T320 355.03299016018 355.027678412079 355.034424236829 319.78 306.307 330.283 24 23 195029 41120.4925000001 157355.555555556 43326.5581764706 57854.1538125001 85007.3668888889 91339.8200000002 171442.676 204757.658842106 134904.627 79333.9376470589 80111.35 155073.94 121340.665611111 22382.5937999999 303280.896388889 204731.667526316 797661.961578947 254036.906666667 111939.439444444 139312.971578947 9791.22307777405 8718.86379310346 2424.19332885742 9135.22794117648 699.241818181816 4316.26577938304 [625][M]+ 25 6 451 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cysteinyldopa C17935
M355T33 9.50838664390325 0.00029816713209218 0.00216450216450216 0.00131640224675804 0.00565386624040257 1 1 1 1.50603908405502 Sc:Vv 0.288394126944763 0.188703977048485 up 7735 M355T33 355.116786040646 355.107577890134 355.120437662248 33.376 28.674 49.678 33 25 52829 5277.188 2369.5966875 31791.0250137553 6284.93133333333 5482.12334285714 7772.796 23739.3387142857 32857.8682666667 16133.9297222222 16919.183125 16275.7869230769 15549.6 16415.7424444444 18680.0188235294 2563.5825 2696.06615384616 7832.42376190476 4551.96933333333 2053.9286 11259.8470588235 131654.98425 102238.234307692 216084.253956522 113689.50004 98392.6227777778 152106.800678571 [M+2Na-H]+ 310.148 [M+K]+ 316.162 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Demethylcitalopram C16608
M355T381 4.62269694153484 1.66229313036276e-05 0.00216450216450216 0.000172990431961677 0.00565386624040257 1 1 1 1.2025393925169 Sc:Vv 0.120559783989399 0.101063324126331 up 7731 M355T381 355.082996601922 355.079591440887 355.085391707076 381.084 365.226 389.418 30 25 35672 10287 10797.23 25933.6923055555 13626.0883860869 8956.96411764706 14900.7222222222 62832.8144827587 44436.63 45604.32255 42714.3215999999 45251.3310000001 45008.1233333334 46176.0582105264 47158.275 29136.3399999999 28360.2047619047 28195.705 16564.1741818182 3542.35999999999 15674.7848275862 114407.26 143403.618 68499.2700000001 64213.0947692308 69413.2994736842 79429.8947368421 [620][M+2]+ 23 1 56 TRUE TRUE 0 0 1 0 - - - - - - 1 sanguinarine SANGUINARINE 5 Chlorpromazine;Sanguinarine;Butamifos;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate;Tos-Lys-CH2Cl C07952;C06162;C11022;C11023;C00896
M355T408 0.222129549439592 0.000436341805922375 0.00216450216450216 0.00174908646854053 0.00565386624040257 1 1 1 1.24421128973531 Sc:Vv 0.362447835745304 1.04177058341191e-08 down 7724 M355T408 355.029888081213 355.02851679998 355.038141042242 407.7935 402.053 409.523 24 24 22721 22247.68 13219.0692307692 29682.725479126 24655.78 20735.3068421052 13459.0396363636 16240.0818461539 14270.9695714286 16445.44 16455.1688888888 16129.2136363637 25244.1599999998 30727.9614285714 10052.2586666666 12142.2654545455 10378.1127272727 21389.8455882353 14725.1185714286 19541.68125 16551.6534 9604.88375000003 4762.18295288086 2142.71999999998 9105.8523076923 5006.82 5612.4409090909 [M+Na]+ 332.049 16 4 395 TRUE TRUE 0 0 1 0 - - - - - - 1 dIMP DIMP 2 Purine;2'-Deoxyinosine C05325;C06196
M355T419 4.04200475538954 5.99975173406363e-05 0.00216450216450216 0.000412186106362444 0.00565386624040257 1 1 1 1.20194918443655 Sc:Vv 0.194005173403331 0.171127992108282 up 7745 M355T419 355.196036533904 355.193760865997 355.197957050054 418.5835 416.704 420.392 18 18 4101 4778.77039161095 2594.21507692307 3205.47111111112 4451.13865384614 7518.36239510995 8208.9223723235 6922.05752941177 12469.203939394 8276.72635714284 11461.551969697 9712.92 11845.7582222222 11408.8830909091 8848.24153846154 2705.13769230769 8701.71381632487 7108.89509828629 5185.71629333496 6117.02885872977 5664.99615009014 27531.7913043479 25653.2409677419 16635.38996 24970.9466666666 31320.5509 20493.10725 [M+Na]+ 332.206 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M355T42 65.7186283462487 1.70661295738213e-05 0.00216450216450216 0.000175751186851284 0.00565386624040257 1 1 1 1.8333634489332 Sc:Vv 0.0914972769835957 0.0512482940354323 up 7742 M355T42 355.172485184891 355.169136239437 355.179728752597 42.303 32.134 48.13 21 20 144646 7639.12921295166 3489.4945 6049.75578947368 13956.0315416667 6980.1135 8133.64114285714 381126.098823529 425915.417714286 395650.476 421211.5534 426072.645882353 398312.761764706 416873.432066667 309329.16 16062.2785714286 4713.34363636364 4966.41666666667 4862.43223529412 4894.2913848877 4261.57466666667 92756.4033333333 788827.970485433 736178.198554993 485381.616 731360.290681294 530172.859312204 [629][M]+ [M+K]+ 316.208 77 12 487 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 (2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate;Streptobiosamine C04655;C07655
M355T441 0.34126890484806 0.0026503378808599 0.00216450216450216 0.00709310777720688 0.00565386624040257 1 1 1 1.05544629160866 Sc:Vv 0.200330453444737 0.199298132376297 down 7736 M355T441 355.123945858288 355.120648739989 355.126423747484 440.535 434.996 453.277 27 26 5364 22756.1567142857 18096.0621428572 16264.8 15810.9612000001 22880.6020408163 17255.2794736842 11553.2397727273 11247.1983529411 17886.8736 12382.0609523809 9682.15068750001 13437.0835909091 11673.3955555555 11666.25 12443.4008333334 13008.6241379311 15840.6161904762 19934.33472 12091.2734782609 15088.2468181818 3555.27728571429 4726.19999999999 8195.57576190477 11951.74035 7830.78350000002 13050.1665 [M+Na]+ 332.127 96 2 44 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M356T145 4.74296195806426 1.2303468925353e-05 0.00216450216450216 0.000141954744019013 0.00565386624040257 1 1 1 1.17271433978594 Sc:Vv 0.244327443226176 0.0755818152571691 up 7772 M356T145 356.157835659049 356.157137953961 356.158706923927 144.757 134.049 151.192 14 14 42482 39806.6204522315 49833.3945249162 58229.9817477956 63163.3001943735 64622.3301164216 38784.3198865924 138705.4305 199122.464680851 317127.89591954 276834.006557377 209737.162 223301.214826087 232855.699633333 203319.516 52349.7437864031 55330.2574747259 74020.520494569 55740.8675532023 25602.794744873 95070.2348297119 626382.892 423178.00525 354694.063645833 180734.846901961 315352.50192 356301.582682927 [627][M+1]+ 22 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 (E)-1-(glycylcystein-S-yl)-6-(methylthio)-hexylhydroximate;oxindole-3-acetyl-phenylalanine;6-hydroxy-indole-3-acetyl-phenylalanine;indole-3-acetyl-tyrosine;caffeoylserotonin CPD-12397;CPD-9595;CPD-9584;CPD-11229;CPD-8934 2 Primidolol;Alamarine C11774;C09326
M356T244 3.44147363195046 0.000146654155750524 0.00216450216450216 0.000783487279068867 0.00565386624040257 1 1 1 1.09098660141078 Sc:Vv 0.29657079005498 0.201773504390626 up 7773 M356T244 356.156606179302 356.154113413315 356.158035566782 243.573 238.711 249.88 13 13 5352 5239.37890434265 1750.713 5526.78210639954 2652.56894736843 4489.5024 5644.46814814814 6739.73982608696 8568.88735839844 10796.5228695652 10268.1699371338 9238.49952004173 10960.2363478261 7932.193359375 15877.1386363636 5131.28957997198 2475.05615384616 6296.06650543213 5443.33608 3407.54470731707 5560.45086161296 15711.152861222 24442.5894601004 23331.66 21045.6556045532 32285.0522105263 26357.318 [M+K]+ 317.194 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M356T275 0.12862692302375 0.000840773652370978 0.00216450216450216 0.00290649098233625 0.00565386624040257 1 1 1 1.5588784965723 Sc:Vv 0.746063286508472 0.252200856620663 down 7759 M356T275 356.036817680754 356.032946389458 356.041379330091 275.257 274.333 277.684 13 13 5126 12423.0645 12101.8903076923 8657.31979999999 8160.38924991383 10914.9053290872 10587.8399496639 25716.0941666666 23648.8125890411 5796.31813450864 8965.76000000001 4791.44999999999 7194.14208984375 8760.54700000003 4181.85788502413 19747.9335967742 7161.75493240356 14242.6492058249 9327.53626666666 7139.32800000001 15119.0264615385 9278.07466666669 804.4453125 0 1523.29636688232 0 597.154958624589 [626][M+1]+ 15 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Succinyl;Carpropamid C11745;C10932
M356T29 12.6087520514559 0.00727939910588141 0.0649350649350649 0.0160291390090065 0.0986486055616434 0.833333333333333 0.5 1 1.36493818494577 Sc:Vv 0.530391327233615 0.200429289766032 up 7761 M356T29 356.069358747004 356.068353355934 356.071772866947 28.726 27.338 31.569 17 17 40213 13662.6887368421 10996.8634285714 13957.7826315789 10549.825 8579.97953846154 12616.8339 4919.03666666667 18620.4504032135 17274.3050915262 18467.7452918605 17697.4712219238 7501.97431578947 4435.49323076923 7855.75 11631.8799333333 14703.8666666667 9390.37333333333 10179.588 11363.7219230769 10990.2768387097 85339.2385904413 4199.93769230769 129329.047604209 98937.0120560495 114590.673330307 102681.394079566 [M+H]+ 355.063 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M356T32 12.2810060228194 0.000348125261921763 0.00216450216450216 0.00148186412180093 0.00565386624040257 1 1 1 1.68470206697311 Sc:Vv 0.114443698445173 0.0976857211068734 up 7768 M356T32 356.123592192213 356.112286534997 356.125100050482 31.601 28.674 55.401 26 19 41928 2090.61875 10901.7362102162 2108.6 9143.24013343224 8959.92214107513 2556.868 20738.2635714286 17935.6673571429 17046.291375 21709.5966060606 15940.3946153846 18027.1578947368 20684.2336153846 20901.8067692308 5878.56433919271 11691.6245234563 8084.3826 9192.63972561176 8271.79292583466 1901.8125 90229.1455555555 101514.557647059 139923.172157895 100309.084285714 114741.48 110555.649473684 [M+2K-H]+ 279.196 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M356T35 0.242073546017239 0.00214344229412377 0.00216450216450216 0.00603025868677031 0.00565386624040257 1 1 1 1.19895860825573 Sc:Vv 0.344867778199244 0.293045544502225 down 7750 M356T35 355.933433865523 355.932289883743 355.935843117403 35.168 10.923 37.08 17 16 2050 4846.79305263158 2738.11121801897 6816.26821428571 6246.82126666666 3466.45693778992 4120.60926315789 3654.7775 4947.91426666667 5816.48096 3500.385 4535.4344375 1835.43 4099.24844741821 2237.3 1846.55111111111 1535.79705882353 4967.90608695652 2376.47633333333 5067.75335752047 5077.92623076923 410.875655174255 628.861052513123 2389.79172926683 1715.37010662372 527.841294361995 546.322606086731 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M356T385 3.51377300338011 0.000940657395625802 0.00216450216450216 0.00316704152358893 0.00565386624040257 1 1 1 1.02999578971358 Sc:Vv 0.283776537561216 0.142069167423321 up 7767 M356T385 356.12043671692 356.118209725741 356.126052079515 385.347 360.123 394.017 27 24 3977 8614.31157894736 3458.8897142857 2992.64 4841.74423076921 6803.42095238096 5683.8388235294 8208.32713636363 13093.7299428571 9601.63749999999 13835.3358139535 14919.9217916667 15680.7040540541 16573.5649565217 7507.98523255815 8794.53919512195 6288.1088888889 8863.94420689655 3431.26956521738 10683.7303661 6734.70624999997 10876.5825 13190.7177352941 29887.2403666667 15212.8019599915 20686.2672413793 11825.4388636364 57 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 5-(methylthio)pentyldesulfoglucosinolate CPDQT-285 1 L-Ascorbic C18339
M356T411 0.227308736673277 0.00297845696565731 0.00216450216450216 0.00777307847840909 0.00565386624040257 1 1 1 1.095306538122 Sc:Vv 0.138338963178541 0.134429855005604 down 7762 M356T411 356.084976097839 356.083472717353 356.087348020142 411.001 407.476 427.242 21 19 9165 43936.704 10621.6231818181 12221.4528184974 48081.0346153846 28228.4888846154 39555.7000000001 15550.7657142858 15506.9172857143 13038.8106521739 10175.3852941176 16208.8730434783 14574.4764705883 14132.3806 12020.6210526316 7350.30145818537 3250.40749999999 13451.5711111111 4245.79099999999 10620.3190697674 11024.0153333333 11077.9192337036 7753.47047368422 8474.71988932292 9995.70426025391 7994.2380153111 6739.64815848214 [M+K]+ 317.124 111 1 43 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Piplartine;Crinamidine;Haemanthidine;9-O-Demethyl-2alpha-hydroxyhomolycorine C10166;C12168;C12174;C12239
M356T42 49.5943459516047 6.45938578812522e-07 0.00216450216450216 2.08634611843374e-05 0.00565386624040257 1 1 1 1.92913562641629 Sc:Vv 0.130912392828815 1.41390349461477e-08 up 7777 M356T42 356.175993270428 356.173352067462 356.186271941888 42.1655 28.758 45.216 18 16 47513 790.4 3254.83657150269 1516.20592105263 3846.56372093023 1876.8 3306.5231218338 62998.8890666667 74209.0108333333 68628.9661428571 75395.2111538462 75059.3614285715 65243.7255555556 66950.3185454545 47583.42 1656.6 2017.28481818182 4590.9345963796 2964.79890759786 3584.2312412262 1287.72333333333 81675.1984933706 177900.857903798 159104.849716822 88986.2460000001 174623.580459595 126567.327919006 [629][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 columbamine;(S)-cis-N-methylstylopine COLUMBAMINE;CPD-7846 4 Butenafine;Columbamine;(S)-cis-N-Methylstylopine;Jatrorrhizine C08067;C01795;C06163;C09553
M356T494 0.339966885074945 1.12739641674168e-05 0.00216450216450216 0.000135177581720859 0.00565386624040257 1 1 1 1.0250220991764 Sc:Vv 0.260990907048476 0.160431782547864 down 7776 M356T494 356.181974063689 356.177396464498 356.185147719141 493.7535 489.261 503.677 18 18 1503 8724.25730769232 5362.60750000001 6183.41086956523 6743.39375232515 6321.24324544271 5890.6895690918 5896.28236363637 8782.33530645161 5512.86616666667 5359.89119999999 5167.12199999998 4368.96841291948 3594.56490950151 5784.96746687456 6939.99733333333 2003.05337499998 5971.26864999998 3640.48000000001 4881.54085714286 5513.79599999999 2234.21875 3640.32888888889 3445.99875000001 2825.15430145264 2489.06777777779 2477.23666666666 144 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 alpha-Eucaine;Aziridyl C14166;C19333
M356T509 7.79174735499613 1.04315889297726e-05 0.00216450216450216 0.000127790933631792 0.00565386624040257 1 1 1 1.28462665219006 Sc:Vv 0.385188964212462 0.0240370085110164 up 7751 M356T509 355.986670126727 355.983497961525 355.990730882251 509.2905 500.395 514.787 22 22 5468 1898.73816935221 2853.22330544212 1111.91999999997 3280.624 1957.45285714288 2820.03499999996 36730.3552173914 21702.8732608696 20819.8113157894 19497.8769999999 18944.9999999999 24807.8263157894 25165.3958000001 5509.33283333336 2575.62000000002 1284.93999999998 4505.57415384614 3448.03022364566 2773.4765625 2995.27777777777 30636.2408999999 23064.3924827586 9699.50319999995 26481.1641 6524.36595000001 7148.02118644068 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M356T62 102.339675026807 1.27010721465814e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 1.96564349819827 Sc:Vv 0.535755354381823 0.0292223579107463 up 7774 M356T62 356.157854515265 356.15731954301 356.17089719896 62.467 40.563 84.372 21 17 52186 2006.265 1448.32 3617.1558590889 5177.38199869792 3988.44283866882 1700.26177777778 56672.4595652174 134242.195263158 457828.204224138 232271.34975 177137.542692308 403661.209375 338553.859 252013.518730159 4537.01205506617 2236.92042236328 9640.45029846191 6621.0304181359 3116.7882583973 5493.66998087565 849704.45158209 476484.612875 296434.161545455 132154.010111111 184545.697 1191771.63416667 [M+CH3CN+Na]+ 292.148 48 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M357T162 6.23359976445372 0.000798392697230381 0.00216450216450216 0.00278868180075389 0.00565386624040257 1 1 1 1.23464674578958 Sc:Vv 0.30920192046211 0.262069223354049 up 7811 M357T162 357.208643432593 357.201200791267 357.213236421673 162.304 144.218 165.147 21 20 6835 1894.042 9842.02045889462 2552.59738888889 2893.86533333333 3763.23104166667 10748.089050293 26829.2121428571 18945.2755263158 23193.4018064516 29742.3871428571 16608.9990476191 32626.8919090909 42257.7493043478 23198.9341428572 7098.50253634983 1016.6442 9185.80390930176 9803.36374282837 6053.4765625 2708.073625 24719.7325135135 24487.4030285714 38440.3381818182 93444.9965 75332.6948 66566.3689090909 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 (17Z)-3,11-Dioxopregna-4,17(20)-dien-21-oic;Fortimicin;Perazine C15267;C17975;C16903
M357T263 0.227029802705228 0.000799360506044626 0.00216450216450216 0.00279123298769429 0.00565386624040257 1 1 1 1.1261121640622 Sc:Vv 0.348464482959041 0.233576888545326 down 7805 M357T263 357.128642017811 357.127481694466 357.131048870054 263.262 261.662 264.533 22 22 35803 137156.71 63566.0483684212 186694.05663158 42054.1703529413 65668.7989615383 73538.5126666664 49440.5217391304 45242.8000909092 60970.4287719298 51518.6201621622 25846.2018181819 32235.5174761905 35400.423652174 19145.88 51701.8464516129 21981.672 26247.6110344828 33866.4228571429 6375.99599999999 42217.8933157894 19888.39968 14529.1747105916 21245.8447905041 20536.23255 15274.1608167376 16638.8713818359 [M+CH3COO+2H]+ 296.106 19 16 218 TRUE FALSE 0 0 1 0 - - - - - - 1 4-coumaryl-4-coumarate CPD-17610 3 Dasytrichone;Calophyllin;4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin C10035;C10054;C14720
M357T30 4.67131344322171 0.00240613306309661 0.00216450216450216 0.00658340852288268 0.00565386624040257 1 1 1 1.15732787446456 Sc:Vv 0.124695223208389 0.117916507123913 up 7802 M357T30 357.097788188418 357.095811495829 357.108070165528 30.0935 28.674 45.358 18 17 12142 10066.492061615 7094.25563532511 10305.0220499039 1726.51166666667 8025.29298424721 1857.828875 9561.52275 6985.968 8979.68506451613 7570.805 7919.712 6826.452 8636.012125 6775.24563636364 591.5 8504.57932461009 6265.57106646369 7488.2311558443 8021.36236731211 7356.24169955534 26800.812 29246.5179473684 59369.80455 34580.9872121212 33506.5352941176 36504.9225 [M+Na]+ 334.112 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M357T32 32.7401323164297 3.78131909498078e-10 0.00216450216450216 2.96379790664594e-07 0.00565386624040257 1 1 1 1.88524543793875 Sc:Vv 0.104830566690865 0.0750109418431065 up 7809 M357T32 357.1686157955 357.162476903399 357.176829190182 31.959 29.834 45.516 23 17 39755 1799.16855084896 2700.42811489105 1824.81529490153 2368.33014786243 2588.64189325968 2412.54542613029 34533.46 35965.738 32134.7762666667 42668.226969697 37121.2888888889 31115.0125 32927.704 33720.3611111111 4605.20805443658 1620.553 3433.0968 3774.30365349265 3914.85960781574 1842.552 73546.4175789474 79764.6346666667 87742.6190526316 143682.312263158 91145.159125 85588.9305555555 [M+H-H20]+ 374.184 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M357T324 0.166213079527706 9.59313218758141e-06 0.00216450216450216 0.000121138181779669 0.00565386624040257 1 1 1 1.23401000367165 Sc:Vv 0.0754458577192948 0.0580108189041331 down 7793 M357T324 357.034184871457 357.032822949533 357.041767223504 324.1945 315.072 328.606 26 25 85235 121915.32 99852.4499999998 138362.376 60650.3571428571 97912.9531578946 146765.015526316 118991.5408 108683.410833333 126814.662 106457.936 112359.6408 124818.026666667 117532.375263158 101280.553846153 230441.0636 194766.87631579 269531.009700001 208584.0101 47050.5914444444 240442.480666667 36902.9955555556 36042.66405 11049.495 15739.6429538727 16339.74375 22703.6911111111 [631][M]+ [M+CH3COO+2H]+ 296 [M+K]+ 318.064 [M+H-H20]+ 374.051 93 6 70 TRUE FALSE 0 0 1 0 - - - - - - 2 octoketide 4b;octoketide CPD-11556;CPD-11555 3 Brompheniramine;Lecanoric;Demethylsulochrin C06857;C02868;C15504
M357T329 0.226056704126559 0.000664563820028023 0.00216450216450216 0.00242422489359896 0.00565386624040257 1 1 1 1.27969947154212 Sc:Vv 0.198309060434712 0.160484127301469 down 7784 M357T329 356.797607707212 356.793605177158 356.800707112173 329.108 324.635 335.601 17 17 1459 3974.64357142857 3318.85840000001 5230.71466666667 4552.8295263158 3723.3898563385 3163.95252227783 1733.80158333333 1635.3864 2010.34608695652 2460.37357142857 1861.84589767456 1616.63727272727 1338.30666666667 1482.6709090909 1683.78733333333 2100.3744 1728.28172302246 2698.49000000001 2337.25877777777 2226.52058823529 1110.2246500651 1133.80127334595 655.053142857144 318.586929321289 1495.98571059283 1250.72975427964 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M357T361_2 0.0569827660376622 0.000632906691877029 0.00216450216450216 0.00233370726896104 0.00565386624040257 1 1 1 1.78157939796409 Sc:Vv 0.170644174867774 1.75769566684824e-08 down 7791 M357T361_2 357.018756604312 357.014397494193 357.023910377164 360.711 353.416 365.434 23 22 28170 176551.207142857 201339.696551724 165887.2956 223607.266451613 231837.827172414 233451.525290323 141605.4146 91418.0688571426 91957.0775000002 99495.8359090908 104629.809310345 82447.8195238093 102598.025142857 84373.3965517241 179312.228105263 151819.943870968 124934.453333333 181644.125714286 218941.532 173936.96446875 20028.747666579 6398.14953333331 20585.7259284125 1697.35499999999 23701.3717651367 19810.0643649631 [630][M]+ [M+K]+ 318.058 51 14 52 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M357T38 0.273874496977875 0.000593673731752543 0.00216450216450216 0.00223140091566964 0.00565386624040257 1 1 1 1.04682237843352 Sc:Vv 1.0288889385973 0.249527919773871 down 7812 M357T38 357.205433954879 357.200064787948 357.211720794414 37.892 33.778 41.686 19 18 3909 3571.84666666667 1434.53333333333 4853.60931062698 5260.24745941162 3796.88076373509 4750.47253163656 17785.9726 3017.599 3784.1694 2041.61625 2014.69220689655 2857.55555555556 5411.3355 19239.4990539551 1628.33 2478.24657142857 8918.98498535156 4749.47324015299 3226.12952380952 1419.964 7703.48282142857 6457.175 6219.367 8830.77739240506 4496.30784615385 5914.08857142857 [M+K]+ 318.249 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M357T384 0.0899456917596385 6.8223097255529e-09 0.00216450216450216 1.60419790886651e-06 0.00565386624040257 1 1 1 1.60333619791828 Sc:Vv 0.140314583261152 0.133720984787491 down 7792 M357T384 357.018816629204 357.017833253834 357.021492611594 383.642 381.388 396.215 19 18 12103 77059.2290322581 112187.510285714 83588.8399421938 78245.9501904762 111518.907571428 76134.8228571426 49891.2424999999 69999.7197096775 53279.2595454545 71395.857 73208.838235294 67763.0829354838 62552.625003157 66599.7177333333 55045.413 107652.758095238 52836.1304347825 60810.1727272727 78108.2804946899 74532.7445454544 12530.5419921875 7614.4517826087 8876.88157653809 11781.4092820691 10842.0817980085 15429.8874427532 [M+K]+ 318.056 [M+Na]+ 334.029 160 13 224 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M357T40 29.2296489183348 3.56039139862414e-05 0.00216450216450216 0.000293339324972838 0.00565386624040257 1 1 1 1.80225383132737 Sc:Vv 0.0961668605672516 1.87895291075268e-09 up 7806 M357T40 357.132336199949 357.129871730239 357.134179695113 39.521 29.254 54.948 40 26 171682 10440.8822222222 8268.87294117647 14441.6753157895 8253.177625 8535.30678947369 15965.653030303 51982.2779411765 57283.45 59910.51 60542.198125 61977.7872 69335.15625 56368.3053333333 60801.556875 12926.552 4642.76125 28557.6882352941 11805.7526612903 5397.082125 17411.6957894737 166474.048 605071.285 739630.185842105 184907.542666667 182787.623571428 187707.4425 [634][M]+ [M+2K-H]+ 280.209 8 7 763 TRUE FALSE 0 0 1 0 - - - - - - 6 (+)-piperitol;leachianone G;kievitone;(-)-pluviatolide;norsolorinate anthrone;1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol CPD-8921;CPD-9442;KIEVITONE-CPD;CPD-17597;CPD-12588;CPD-18522 10 Kievitone;Plaunol;Cubebin;Coniferyl;Leachianone;Norsolorinic;Pluviatolide;1-(3,4-Dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol;Eseramine;Topiramate C01590;C09166;C10549;C17855;C18024;C20453;C21191;C21419;C09170;C07502
M357T482 10.2450801965598 5.98099463708485e-05 0.00216450216450216 0.00041146023375194 0.00565386624040257 1 1 1 1.41832569401125 Sc:Vv 0.455415286006182 0.0957349629756786 up 7790 M357T482 357.014422030032 357.012289316112 357.019340213488 481.503 476.312 507.215 29 24 7142 14512.9785405405 3408.49588235294 2579.91392857143 4994.12476923075 10918.5173809524 20176.5154716981 39535.7712424243 32533.3825909091 48596.9374324325 45667.645037037 59306.1191904762 97072.369875 74854.3697222222 24021.2585862069 13680.025 5234.09663957868 5348.14815775553 12248.4690909091 7362.88378378378 9664.05516666667 101391.215522388 79982.5720588235 32225.81512 55482.5201489361 30869.7389655172 93967.9206976745 131 8 611 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M357T510 5.10185594640644 9.39421222308585e-05 0.00216450216450216 0.000566351125136951 0.00565386624040257 1 1 1 1.09965378688738 Sc:Vv 0.388877587653981 8.51670309967081e-10 up 7786 M357T510 356.970347801261 356.966079483215 356.974161446124 509.61 503.785 514.467 23 23 6810 1149.53737499999 2955.41272844587 1560.20137499998 2248.94999999999 2072.13600000001 3665.73671468099 35137.7880000001 24305.6647058824 20487.2111111112 18910.1339473684 17726.373 23487.8649374999 28669.1723000001 5268.36857142859 2433.92857142857 3191.85461538465 6348.3293125 1741.52866666666 2323.45607757568 4369.25624999998 30360.8440416666 25294.7334814814 8247.69823529414 10055.4484210527 5898.3405882353 5784.13499999999 [M+H-H20]+ 373.977 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M358T182 21.9365657142814 0.00232947916922533 0.00432900432900433 0.00642601750177902 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.64503494874085 Sc:Vv 0.41333571005463 0.0234363179937784 up 7830 M358T182 358.088820545535 358.083889245113 358.089554906242 181.9715 175.93 186.857 14 14 18524 2596.746 2572.14593261719 3599.65970521815 2380.62704526461 3806.89771864149 3766.09012167794 7486.57103448276 14571.4968 22063.5855769231 25094.71575 29411.7292 13555.46115 14274.3477230769 26253.4515384615 4142.86021562056 3540.24169433594 3476.0585561899 1975.7307913644 2424.63503617507 3220.31901931763 41520.6635294118 100902.681857143 86566.829516129 5149.9725862069 162625.976774194 70284.8621428571 184 4 21 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Versicolorin C20575
M358T252 0.280102794430763 0.00413825906189458 0.00216450216450216 0.0101319266536224 0.00565386624040257 1 1 1 1.08378545727462 Sc:Vv 0.0649531464243914 0.0526904011750176 down 7836 M358T252 358.149008524406 358.145671193771 358.154025593332 251.7545 234.572 263.461 32 25 16626 71784.0487619047 50737.1511428571 86239.8381818182 37755.6925263158 46843.6607692308 39315.31125 29735.8394210527 26333.1647999999 24726.715 27167.1903 24863.7843157895 27325.0146 24313.8666666666 23189.4358947368 13248.8742857143 15616.9965714286 20480.5727222223 3689.39999999999 3732.21357142857 15568.0433333333 4769.68399999999 15537.5698242187 40730.78675 23838.78145 12032.6105263158 14466.741 100 7 127 TRUE FALSE 0 0 1 0 - - - - - - 2 isopentenyl adenosine;coniferaldehyde glucoside CPD-4207;CPD-81 4 9-Thiocyanato-androst-4-ene-3,11,17-trione;Bakankoside;Validoxylamine;Isopentenyl C14917;C09914;C17700;C16427
M358T262 0.22266704141779 0.00235584144319364 0.00432900432900433 0.00647594759121525 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.12711497919946 Sc:Vv 0.256968196841941 0.242154510540418 down 7833 M358T262 358.130434313774 358.127589153605 358.133250111463 262.114 257.397 263.857 17 17 8188 68949.2065909092 15462.4958461539 41697.6012727273 9376.89846153852 43036.6169821999 34785.3114839034 16901.1283333333 26655.4744117647 20789.2864324396 11833.0652631579 26140.1914852941 24371.8132337487 21118.1187692308 27740.7478032787 9427.01552941178 6307.00888235294 12625.7011442639 19496.6206408414 10451.4485397339 22996.2069565217 15341.453511556 15025.0734615385 15579.4399414062 14261.9160000001 4639.3074375 8484.96407407408 [M+K]+ 319.157 42 1 25 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M358T30 13.975604450374 0.00182569532439598 0.00216450216450216 0.0052933908579343 0.00565386624040257 1 1 1 1.37153448827748 Sc:Vv 0.274611387349537 0.229042695837646 up 7832 M358T30 358.101805660967 358.093939896853 358.104141860645 29.957 28.152 38.382 14 13 60888 4288.92598342896 2106.23488478227 2639.16296768188 2394.22919623057 2388.01047030362 2320.17418846717 3087.432 3300.40454545455 2307.2742 2024.394 3708.870625 3306.64727272727 1922.3280625 1765.19107692308 2436.32168034145 3034.59161611704 1600.8970988347 2318.71482599699 2034.45531702042 2015.70934999906 168494.387985774 16161.0311666667 21997.484625 16553.16 15228.4971428571 10576.766 [M+Na]+ 335.117 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M358T32_1 5.32594214937358 8.93737743143462e-06 0.00216450216450216 0.000116751940512641 0.00565386624040257 1 1 1 1.20927865467909 Sc:Vv 0.088531008179021 0.0873726512876206 up 7838 M358T32_1 358.172161415836 358.168288674547 358.174343721132 31.605 29.834 39.634 19 17 13575 3040.33468470854 6381.15367984772 3887.77890225461 4477.03874376085 3463.15959656239 3026.3125 10009.7568421053 10525.6937391304 11453.8746666667 12219.99 9422.13176470588 11415.0572105263 10684.32048 10784.025 1613.95 13920.3811548021 6316.44679175483 7867.76612705654 1096.64166666667 3174.49003314972 22401.6173333333 27475.3926842105 29514.6904736842 44718.8451052631 34215.0025 17835.9247058824 [M+H-H20]+ 375.182 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 (4-{4-[2-(gamma-L-Glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine;Cyphenothrin C21070;C12962
M358T360 0.146814171425373 5.27842905315587e-06 0.00216450216450216 8.34119494327333e-05 0.00565386624040257 1 1 1 1.44229605283642 Sc:Vv 0.256070686519148 0.0349100970058899 down 7825 M358T360 358.022373148341 358.020344810738 358.030402933332 360.2355 352.736 372.139 22 21 3770 21010.694736842 24171.2442857143 17370.8062499999 39542.7916666667 34564.9723902439 35083.7685454545 27484.91325 22410.6384285714 17533.2424137931 14083.927826087 15353.9595416667 17883.9897435897 17068.8498888889 11617.28 33248.6712 18533.79 21490.2929714285 20561.175 22496.0284615385 18193.461125 3474.88783333334 4482.26095285723 4809.62778657058 3426.81200961409 6925.322668893 6127.45779854911 [630][M+1]+ 51 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M358T39 30.2085570161265 1.45306263686166e-05 0.00216450216450216 0.000159575341156221 0.00565386624040257 1 1 1 1.86135887124013 Sc:Vv 0.108832762226471 0.102629072287102 up 7834 M358T39 358.136873669423 358.131608363056 358.139360577327 39.1135 29.254 45.34 32 22 58262 4323.74477086748 2894.52644776119 4694.884 2018.00666666667 1912.726 4816.53928571428 17049.7517647059 15334.1522 17748.77625 17881.45125 20542.605875 17094.296875 16422.095 19479.061875 4826.11888705983 4878.20777893066 7661.32625 2121.77307692308 2386.33990275065 5432.21615384615 47053.38 177751.569666667 191295.414947368 48757.4134285714 186521.898333333 194607.366315789 [634][M+1]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3'-ketolactose 3-KETOLACTOSE 3 Cellobiono-1,5-lactone;3-Ketolactose;3-Ketosucrose C01093;C05403;C05731
M358T413 0.178704117408868 0.00281053482905845 0.00216450216450216 0.00741549775252249 0.00565386624040257 1 1 1 1.02558412887114 Sc:Vv 0.145914502054363 0.0742679186426331 down 7823 M358T413 358.009222385539 358.006573162316 358.012025516183 413.0215 393.275 414.157 16 15 79067 15485.1082720075 14581.0434407552 94685.1310588234 16189.827750651 22475.0476989746 17180.3694702148 28850.6225454547 31078.5275384617 34206.3461666667 33378.5599999999 38537.4375 36599.6799999998 44121.3668749999 37338.2117647058 72210.0970588238 264382.305473684 2730.182 8159.76817975725 11119.0107692308 9648.35289001465 3400.93597412109 2361.63767183744 18645.77 5513.96793749999 6487.90041024344 8748.83794294085 [624][M+3]+ 55 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M358T515 0.219108278646464 0.000126739248767211 0.00432900432900433 0.000704859672543094 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.11281763266438 Sc:Vv 0.216916592714973 0.217114059463755 down 7840 M358T515 358.18405437621 358.181522181296 358.185241279978 515.008 507.696 517.495 19 19 5126 25808.3600000001 18220.0114285714 8637.00723529413 16761.591 35244.2347111111 20521.9575000001 7315.30649999997 8135.50168421054 9026.41829629627 8311.26850000001 12147.1982142857 6169.68900000001 10181.7915 8043.14540863037 17764.9864285715 10479.0946206896 33806.1080000001 16834.9577692308 37806.4982745098 17639.4380967742 5658.08065359933 4536.69165039062 10400.0164358956 4544.89131560149 4200.15520255796 6621.28275299072 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Uplandicine;Fortimicin C10412;C17971
M359T156 0.239431797974683 0.00349271878313292 0.0151515151515152 0.00883436654038819 0.0286669397548059 0.916666666666667 0.693055555555556 1 1.08154148185471 Sc:Vv 0.464675923207521 0.285105465787333 down 7858 M359T156 359.03227857212 359.027652210103 359.033491596262 155.604 138.214 168.873 25 21 5126 30303.7869268293 6001.84735294118 25767.8123333333 7542.28518422445 12119.263 16453.304 16572.9526666667 11135.47716 6388.27088888888 17301.4564210526 11033.2707692308 14377.076 16429.8149459459 29650.0869558823 90051.5618924732 9524.46922302246 18824.5403846154 3685.14088235294 2120.6484 30050.1896521739 4219.84727478027 7287.157375 24408.6046666667 3311.5072 2628.05263639751 8262.42249090021 117 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Peonidin;Phenobenzuron;Dehydrorabelomycin;19-Hydroxytetrangulol C08726;C19090;C12390;C12399
M359T28 0.214862977849276 0.000681704423646615 0.00216450216450216 0.00247523128746549 0.00565386624040257 1 1 1 1.19564544059561 Sc:Vv 0.276966120571753 0.13715476008424 down 7856 M359T28 359.026883255718 359.01539584139 359.027969117125 28.057 25.687 38.287 15 15 6633 5296.42186514536 2216.85952770009 5110.529549206 4244.9 12887.2997142857 3808.04384615385 2317.4409375 1486.40720621745 1923.59857142857 1775.71615384615 2247.50745137533 2238.22778947368 2873.11827692308 3336.19377777778 3143.94230769231 6293.24 2437.49818181818 2856.63882352941 2850.5365 3326.038 2671.88999724388 1910.92381167412 2318.18507814407 1714.62189473684 2158.32827568054 2360.71107673645 [M+NH4]+ 341.002 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M359T32 12.5765643704145 2.36291643096504e-05 0.00216450216450216 0.000217207259412478 0.00565386624040257 1 1 1 1.6007053414918 Sc:Vv 0.0809743200918667 0.0134751190311475 up 7879 M359T32 359.183815043006 359.173379746737 359.186709008862 31.804 29.834 45.211 22 20 21460 2690.95640100752 3009.49013900757 2770.01378059387 1070.66666666667 1372.43 4439.67462812151 16839.8586 16474.0745294118 17093.4622666667 17674.784 18112.1111111111 18443.233 19040.7203125 19740.1947058824 2261.308125 4382.555625 1985.866 4258.36898476737 4923.98647294726 1209 36963.55 43296.48 42669.767 61142.7106315789 38193.4125 46342.5166666667 [M+Na]+ 336.187 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Apovincamine;Catharanthine;Tabersonine;4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one C09035;C09107;C09244;C15358
M359T333 10.8274956914903 0.000290838383989148 0.00216450216450216 0.00129228529121709 0.00565386624040257 1 1 1 1.46986652736942 Sc:Vv 0.101695440833998 0.00549655977989981 up 7862 M359T333 359.065109677732 359.063204670073 359.066420996905 333.452 328.896 337.286 14 14 43340 4075.34596975226 4853.73459999998 7814.57142857143 1797.62555512928 1938.72499967876 4493.65944444444 10809.8433684211 11018.7895238095 11065.78 11536.05365 11362.6415999563 10509.3877777777 10328.2233292429 13393.2778513055 3834.62367757161 2691.00661214193 9769.01062500002 5086.56173913044 1333.7218170166 4991.26677449544 27825.7615 123398.555405405 19605.008 126812.540357143 34962.9256984166 36832.3268823529 [M+H]+ 358.054 78 1 15 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 L791456 C11718
M359T350 5.72411727835508 0.00422283586546447 0.00865800865800866 0.0103003903050344 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.15484617295597 Sc:Vv 0.0905892919344997 1.30538575422078e-08 up 7865 M359T350 359.084469817702 359.082527351714 359.085661255782 350.247 349.372 353.629 14 14 18454 6812.50734049479 4502.61907196045 12255.5538614909 2414.80333658854 3191.1826171875 3599.84639282227 14225.3581176471 14656.7377777778 14869.2653846154 13835.4044 15008.910631579 16671.5787333334 14762.3666666666 17036.1600000001 4457.42995605469 2864.46086832682 5896.2023601532 6759.16488647461 2099.22816467285 5025.91593933105 18215.40825 9718.07727272721 59585.5239999998 13175.76 70565.9466666669 43344.4640000002 [M+H]+ 358.084 72 4 36 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Miraxanthin-I C08554
M359T40 9.06928700740467 4.9886138995509e-06 0.00216450216450216 8.0564743979423e-05 0.00565386624040257 1 1 1 1.43290750826487 Sc:Vv 0.574548895455653 0.0150598263470008 up 7874 M359T40 359.14793515394 359.14600608531 359.149155090516 39.568 30.444 45.34 36 26 61120 28692.6688888889 20588.1789428571 21351.9196216216 14296.2258461538 12704.5777777778 33042.9654242424 68938.83325 219669.088435374 219589.904611465 79925.9225 77900.6114375 83822.654375 78969.7166666667 76768.0826666667 16268.2036842105 9272.7225 43168.104 14674.2552 5831.47647058824 33744.2763428571 178557.288 273894.929869565 154054.312923077 156596.968928571 119996.713846154 432827.333432432 [634][M+2]+ 8 5 612 TRUE FALSE 0 0 1 0 - - - - - - 4 (-)-pinoresinol;(+)-pinoresinol;(-)-matairesinol;5-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine CPD-8906;CPD-8905;CPD-8912;CPD0-1591 13 (+)-Pinoresinol;Miroestrol;Columbin;Multiradiatin;Multistatin;Coleone;Dihydrocubebin;Matairesinol;Isobutylshikonin;Isocolumbin;Clemaphenol;(-)-Pinoresinol;Protodeoxyviolaceinic C05366;C08831;C09077;C09515;C09516;C10317;C10558;C10682;C17414;C17508;C17808;C20455;C21131
M359T443 3.99974947962708 4.28959816839576e-06 0.00216450216450216 7.27746113504025e-05 0.00565386624040257 1 1 1 1.206907475114 Sc:Vv 0.145823829749291 0.129608518262709 up 7880 M359T443 359.202803841432 359.200703195012 359.204353830749 442.651 428.406 444.424 30 24 10572 9443.83439285714 7113.6016 12188.0648091634 8808.94625 9454.6210909091 6901.03575000003 24100.8965 17104.8394285714 19546.9857857143 19474.0826 15456.2530416666 20186.43 23363.5368421053 21940.778 16245.4403770492 19190.4977647059 17666.1749277108 9159.64876315789 5942.22480000001 10280.074641475 45669.3457142856 40304.2339285715 58506.9107142856 38636.1931428571 70234.5954545453 60842.4382500002 [M+K]+ 320.242 31 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M359T54 0.0451701063923224 0.00768726645870127 0.00216450216450216 0.0167555045893494 0.00565386624040257 1 1 1 1.41377548758941 Sc:Vv 0.142655765608681 0.0703647573198651 down 7853 M359T54 359.015213706106 359.013800410477 359.021317011575 54.469 52.369 67.025 17 17 6151 3362.45872879028 39242.4455192308 1980.81229019165 54980.1771428571 40423.2223513514 21900.2076923077 17427.6972380952 15449.24615 16730.3003 17282.4576666667 14092.5429166667 18504.560952381 20413.1725238095 20872.3885714286 15519.6560832432 1114.98428571429 1555.50496330261 30955.7478260869 17871.8419565217 6118.6525 2134.79869475731 1362.12593714396 2229.6941606622 1984.75343232996 1420.40376470588 2780.96259743827 24 5 208 TRUE TRUE 0 0 1 0 - - - - - - 2 D-glycero-D-altro-octulose 8-phosphate;(+)-dihydromyricetin CPD-17014;CPD-7087 3 Dihydromyricetin;2,3-Dihydrogossypetin;2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl C02906;C03052;C18348
M360T240 0.0607984572140482 1.61004859872853e-06 0.00216450216450216 3.94361278651068e-05 0.00565386624040257 1 1 1 1.78234893561929 Sc:Vv 0.45822603746547 0.181516719500875 down 7898 M360T240 360.107715892573 360.105695894803 360.111385156965 240.133 229.834 260.144 17 16 3667 11490.39615 21154.34946875 18329.52 23235.6706852269 13472.58 33900.614 24187.5390877193 20553.5455553209 23617.9641606948 14440.7752083333 4465.66125 5908.77612903225 18542.8837178548 20669.6307512556 12049.4457940494 9745.94977638938 6037.2 12303.6530704498 9025.84469604492 13772.2873469388 12920.4642972973 12307.9444333333 9531.38891347249 14965.8978928571 4317.86375 5960.38866666665 [M+K]+ 321.144 [M+Na]+ 337.116 65 1 61 TRUE FALSE 0 0 1 0 - - - - - - 5 indole-3-acetyl-N-β-D-glucose;indole-3-acetyl-β-4-D-glucose;indole-3-acetyl-β-1-D-glucose;indol-3-yl-acetyl-myo-inositol;indole-3-acetyl-β-6-D-glucose CPD-9567;INDOLE-3-ACETYL-BETA-4-D-GLUCOSE;CPD-1102;CPD-165;INDOLE-3-ACETYL-BETA-6-D-GLUCOSE 3 Salbostatin;Indole-3-acetyl-myo-inositol;Indole-3-acetyl-beta-1-D-glucoside C17698;C03868;C04197
M360T301 0.17054654846125 0.000303892422787881 0.00216450216450216 0.00133415355291901 0.00565386624040257 1 1 1 1.3468035449991 Sc:Vv 0.265558260668719 0.273737296969017 down 7892 M360T301 360.067986089314 360.065692073516 360.075455958306 301.296 298.941 319.481 27 24 18149 64310.0905882351 40371.0966666666 92047.682 52295.1332307693 71251.4321578947 25348.1865000001 20418.5838461539 6488.73663157893 18559.2586666666 16920.156 18726.0706956521 20820.5240655738 19340.1793043479 18663.31425 16259.1 13577.6702 11918.7488461538 34983.4053000001 12189.9017307693 36314.264 28730.79645 24000.174961853 7343.08445454544 18646.3499221802 4863.99999999997 11486.5079166667 [M+Na]+ 337.081 17 5 86 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M360T31 11.8567416275643 2.69162774690799e-07 0.00216450216450216 1.15917463078378e-05 0.00565386624040257 1 1 1 1.63984067100129 Sc:Vv 0.129571937645186 0.127676413378315 up 7899 M360T31 360.117186201407 360.11343523765 360.119409576862 30.607 28.742 40.74 17 14 3477 652.168162536621 450.741402626038 583.691286722819 1149.86525774002 748.115867614746 1049.87875137329 3661.42070588235 3996.15784615385 3376.30666666667 3130.77058823529 2950.10307692308 3678.5852631579 2550.15283333333 3418.26923076923 2387.32367897034 812.117912801107 1690.14392185211 786.920482635498 829.549131989479 714.077485799789 7278.894 10506.3283333333 9087.77923529412 12944.7266666667 17679.9971428571 9548.4464 [M+Na]+ 337.122 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3-epihydroxymugineate CPD-7289 0 - -
M360T373 14.0114655251972 1.04322050545869e-05 0.00216450216450216 0.000127790933631792 0.00565386624040257 1 1 1 1.48115634335855 Sc:Vv 0.120509570497154 0.115982137339622 up 7904 M360T373 360.149397545665 360.148320572447 360.150182116796 373.261 369.561 378.254 23 23 273041 124376.995485714 69474.7239465714 132656.9751 61817.3846999999 74433.6355082194 52328.7495000001 1049470.84772727 815140.692333331 926840.563333333 790686.187272727 931142.452611939 726269.667391303 962282.559864197 758499.788571428 51162.297010534 52773.5887179487 58081.8472 68682.6546666666 39582.023 107215.26331579 943107.803500003 542006.325000002 1371370.57121739 2297138 1811554.97988571 1790197.65362195 [639][M]+ [M+NH4]+ 342.116 3 19 697 TRUE FALSE 7 score{0.9689}adduct{(M+NH4)+}name{Sucrose}labid{S0033};score{0.8808}adduct{(M+NH4)+}name{D-Maltose}labid{S0143};score{0.87}adduct{(M+NH4)+}name{Cellobiose}labid{S0331};score{0.8566}adduct{(M+NH4)+}name{Trehalose}labid{S0313};score{0.8381}adduct{(M+NH4)+}name{Isomaltose}labid{S0341};score{0.835}adduct{(M+NH4)+}name{4-O-.beta.-Galactopyranosyl-D-mannopyranose}labid{n01620};score{0.8108}adduct{(M+NH4)+}name{3.alpha.-Mannobiose}labid{n01632} 7 score{0.9679}adduct{(M+NH4)+}name{Sucrose}labid{S0033};score{0.8752}adduct{(M+NH4)+}name{D-Maltose}labid{S0143};score{0.8685}adduct{(M+NH4)+}name{Cellobiose}labid{S0331};score{0.8557}adduct{(M+NH4)+}name{Trehalose}labid{S0313};score{0.8373}adduct{(M+NH4)+}name{Isomaltose}labid{S0341};score{0.8348}adduct{(M+NH4)+}name{4-O-.beta.-Galactopyranosyl-D-mannopyranose}labid{n01620};score{0.8106}adduct{(M+NH4)+}name{3.alpha.-Mannobiose}labid{n01632} 1 7 Sucrose;D-Maltose;Cellobiose;Trehalose;Isomaltose;4-O-.beta.-Galactopyranosyl-D-mannopyranose;3.alpha.-Mannobiose HMDB00258;HMDB00163;HMDB00055;HMDB00975;HMDB02923;-;- Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;-;- C00089;C00208;C06422;C01083;C00252;-;- 57-50-1;69-79-4;528-50-7;99-20-7;499-40-1;-;- 5988;10991489;10712;7427;439193;-;- 14 galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 36 Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336
M360T416 4.41312540887607 4.20485442772704e-05 0.00216450216450216 0.000328481551540112 0.00565386624040257 1 1 1 1.18515730773019 Sc:Vv 0.0884320640316369 0.0332349416466929 up 7911 M360T416 360.223223882648 360.221500277479 360.224258952271 415.659 412.007 417.828 26 26 24059 10172.7025 12056.1088235294 7610.94352941177 11815.2086111111 12015.0342105263 9265.05272727274 30659.08155 36263.5146842106 33623.8105454546 36853.2415454545 38473.2957142858 36421.9800333334 35860.1449473684 38617.6327894738 18698.0711 18887.5071 20374.4380645161 8620.73066666665 5462.26999999997 13751.7765 90081.5475000002 94775.6425000001 33453.0882857143 47996.3760000001 43880.6209090909 49481.9833333333 14 4 147 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M360T467 0.282924113517814 0.000309791961076402 0.00216450216450216 0.00135398664921013 0.00565386624040257 1 1 1 1.04944784367163 Sc:Vv 0.576600734040767 0.103718363833304 down 7905 M360T467 360.149223852989 360.147905459465 360.150067961581 466.9415 464.029 473.169 20 20 34947 43090.690882353 138999.466294118 117818.88 139418.5 98210.7940909091 82581.2658 111648.4025 38995.557 31439.9868713379 46053.121 37506.4914285716 29192.9999999999 25627.2062683105 47648.5956000001 31225.6000000001 19804.3867058824 24530.9578260869 37722.3403930664 13730.8733333332 47579.567 35790.7429300944 26360.01309375 42187.2072160509 38212.5755454546 41758.4803975423 37634.3314285715 [M+NH4]+ 342.115 64 14 566 TRUE TRUE 7 score{0.9743}adduct{(M+NH4)+}name{Sucrose}labid{S0033};score{0.902}adduct{(M+NH4)+}name{D-Maltose}labid{S0143};score{0.8964}adduct{(M+NH4)+}name{Cellobiose}labid{S0331};score{0.8785}adduct{(M+NH4)+}name{Trehalose}labid{S0313};score{0.8623}adduct{(M+NH4)+}name{Isomaltose}labid{S0341};score{0.8589}adduct{(M+NH4)+}name{4-O-.beta.-Galactopyranosyl-D-mannopyranose}labid{n01620};score{0.8364}adduct{(M+NH4)+}name{3.alpha.-Mannobiose}labid{n01632} 7 score{0.9735}adduct{(M+NH4)+}name{Sucrose}labid{S0033};score{0.8971}adduct{(M+NH4)+}name{D-Maltose}labid{S0143};score{0.895}adduct{(M+NH4)+}name{Cellobiose}labid{S0331};score{0.8779}adduct{(M+NH4)+}name{Trehalose}labid{S0313};score{0.8616}adduct{(M+NH4)+}name{Isomaltose}labid{S0341};score{0.8587}adduct{(M+NH4)+}name{4-O-.beta.-Galactopyranosyl-D-mannopyranose}labid{n01620};score{0.8363}adduct{(M+NH4)+}name{3.alpha.-Mannobiose}labid{n01632} 1 7 Sucrose;D-Maltose;Cellobiose;Trehalose;Isomaltose;4-O-.beta.-Galactopyranosyl-D-mannopyranose;3.alpha.-Mannobiose HMDB00258;HMDB00163;HMDB00055;HMDB00975;HMDB02923;-;- Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;-;- C00089;C00208;C06422;C01083;C00252;-;- 57-50-1;69-79-4;528-50-7;99-20-7;499-40-1;-;- 5988;10991489;10712;7427;439193;-;- 14 galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 36 Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336
M361T174 5.05250336032935 0.000269144319863451 0.00432900432900433 0.00121939490120794 0.00981981553079373 0.972222222222222 0.874305555555556 1 1.21909725647814 Sc:Vv 0.177542988993744 0.14840822774085 up 7940 M361T174 361.163702971434 361.162129567324 361.164940580822 174.035 171.942 177.683 15 15 7860 17666.4 4007.02111235119 6195.70559797616 4679.29614324155 3344.31820015285 5412.49844238281 24178.6004594595 34899.604826087 22104.9532307692 28266.46 22031.8669565217 24727.83568 23495.226 19550.0060869565 7422.33110528243 5547.4274076982 9427.29171026321 3625.71052487691 2914.01431528727 5596.94381103516 22177.7897727273 20200.4857826087 54141.7909090909 44481.826 41128.2711538462 50265.018 [M+CH3COO+2H]+ 300.133 9 4 296 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M361T239 4.72610714155 0.00323736472781319 0.00216450216450216 0.00830135160412207 0.00565386624040257 1 1 1 1.06642155050465 Sc:Vv 0.382033638908549 1.47658366869666e-08 up 7932 M361T239 361.127722226177 361.125734594113 361.137267818943 238.5225 233.826 252.841 20 17 5293 10476.514317627 10789.178369751 10287.8914086914 6740.05110990084 2410.8 9121.72448221842 6277.26357142856 8899.09950000001 13073.8226262873 12263.526 11175.3622727273 7909.80263157895 8254.40400000001 2871.36818181818 4735.72272727274 8322.744 7653.19312647769 3181.31930769231 2168.56203125 7359.45164362589 17998.399239858 12015.6814285714 52994.3535 30892.413 25061.1018518519 29936.3791944445 [M-2H+3K]+ 246.244 [M+2K-H]+ 284.2 39 1 82 TRUE FALSE 1 score{0.8489}adduct{(2M+H)+}name{Theobromine}labid{S0252} 0 1 1 Theobromine HMDB02825 Alkaloids and derivatives C07480 83-67-0 5429 0 - - 1 (10S)-Juvenile C16505
M361T279 0.221729029893276 0.00238527887319444 0.00216450216450216 0.00653547511352763 0.00565386624040257 1 1 1 1.21943774083042 Sc:Vv 0.208076276725844 0.181360409032176 down 7927 M361T279 361.110142352171 361.10857608029 361.114194704827 278.986 277.473 280.608 16 16 7177 23231.6731666666 20488.6014375 35359.844 8542.80545454543 16732.52135 9960.84692307692 14321.555 13922.8745789474 8640.03507915296 13882.6168333333 7795.58315789471 10555.661638048 10307.8433333333 11205.9416360294 11544.4599375 7634.63594117647 14915.5293333334 10884.7162 8298.50584501379 22092.0485999999 11474.7664328182 5946.8388885498 2224.67021397182 9710.57182173295 1413.29875401088 5539.86809178403 45 1 394 TRUE TRUE 1 score{0.8132}adduct{(M-2H+3Na)+}name{Ile-Tyr}labid{n01357} 0 1 1 Ile-Tyr - Organic acids and derivatives - - - 1 (E)-1-(glycylcystein-S-yl)-6-(methylthio)-hexylhydroximate CPD-12397 0 - -
M361T32 4.10479533498964 0.00170559399786028 0.00216450216450216 0.00501442076340169 0.00565386624040257 1 1 1 1.24138186760601 Sc:Vv 0.997459919788593 8.74653827083017e-08 up 7945 M361T32 361.198411936356 361.190700003378 361.203009609127 31.966 30.051 52.211 16 15 13670 2417.46823501587 2353.00892829895 1979.74165609148 1477.693 2339.0179280599 2524.18325591087 26359.935 3913.839 3631.25 30962.094877455 30247.5822050307 2420.0442 4031.85066666667 4651.451 2669.14 2563.49916666667 2921.02807044983 3658.97254136029 2103.3298 2981.95935978609 7513.67223529412 6581.6128 12998.8833333333 13942.4067647059 16994.4323 11543.9175384615 [M+H]+ 360.193 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cortisone CORTISONE 6 Cortisone;Aldosterone;Prednisolone;Cinerin;Tricyclodehydroisohumulone;Aldosterone C00762;C01780;C07369;C09846;C10723;C18039
M361T329 3.14978160953691 0.00220768092473998 0.00432900432900433 0.00616818075859505 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.00339311503167 Sc:Vv 0.136039514963901 0.123625493527524 up 7917 M361T329 361.028700027338 361.020905154262 361.0294657957 328.662 318.513 337.936 15 14 4431 5299.31743421053 5234.26025390625 6116.83400472005 5011.10183233964 8694.98181818183 5740.88483308491 9642.46250000003 11219.5452880859 8345.57277272727 11051.2496273643 7910.92500000001 10157.1428571429 8041.130125 8334.13733333334 6215.96042351974 5785.35448897512 8241.06340910259 4371.54641241776 9459.64556818184 9273.56100000001 20931.04464 24643.7048148147 20422.3128571428 33438.8985517242 7741.72846153843 30932.6243181818 92 1 90 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Versicolorin C20583
M361T373 10.2787142807783 3.40485957912338e-05 0.00216450216450216 0.000285662325808959 0.00565386624040257 1 1 1 1.41354072661988 Sc:Vv 0.121738137294282 0.121472453838808 up 7936 M361T373 361.152713010276 361.15161628635 361.154229633147 373.466 370.184 378.254 20 20 44509 21594.5333333334 15538.91625 22153.4870402018 14733.9612109375 13468.8873461538 12782.2697636531 160319.132272727 124262.926666666 114393.683409091 124715.585454545 136063.07 113165.900909091 149597.633842105 116595.427272727 16566.964900264 14240.3453640408 14045.196 15866.6836584473 8980.39347826088 19895.4679705882 144767.152636364 90614.1272727276 209543.016913044 356457.857647059 242259.5175 269167.62292 [639][M+1]+ 3 1 452 TRUE TRUE 0 0 1 0 - - - - - - 1 7-deoxyloganate CPD-9981 3 7-Deoxyloganate;8-Epideoxyloganic;beta-Cyclopiazonate C11636;C11649;C02899
M361T39 9.02310237229196 0.000105869652915599 0.00216450216450216 0.000616192826400348 0.00565386624040257 1 1 1 1.55356720594363 Sc:Vv 0.109088413491043 0.109062920401613 up 7939 M361T39 361.163172344268 361.159308398017 361.166788957505 38.9475 31.025 45.516 34 24 51613 13911.0553333333 4428.075 6666.88875220804 5151.53834146341 1820.80733333333 9623.7 22504.6124 22259.9530588235 29304.3406428571 21944.659375 24597.4235 24797.2293333333 22547.4773333333 23080.8357142857 9471.6747755102 4897.333375 15095.104 7629.86430769231 5379.71787172205 11304.6079230769 55110.549 109227.409405405 72032.3260588235 48379.5974117647 119236.382352941 76153.77 [634][M+4]+ 8 3 170 TRUE TRUE 0 0 1 0 - - - - - - 3 (-)-lariciresinol;(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)tetrahydro-2-furanol;(+)-lariciresinol CPD-8908;CPD-8911;CPD-8907 10 Triptolide;Euponin;Fastigilin;Molephantinin;Multigilin;Lariciresinol;Dibenzo-18-crown-6;(-)-Lariciresinol;Pinolidoxin;Trimethylolpropane C09204;C09449;C09452;C09513;C09514;C10646;C14289;C20454;C08503;C14538
M361T417 0.146659074912227 1.62318819158769e-05 0.00216450216450216 0.000170848912878214 0.00565386624040257 1 1 1 1.44740799940377 Sc:Vv 0.441157480105169 0.145157136311233 down 7913 M361T417 360.967722891067 360.961142365768 360.970931225119 417.3065 413.185 440.926 28 21 4784 15122.2305882353 14332.945 6789.60277777776 19070.02125 16244.7269565217 14616.1945263158 25706.7079411764 16008.92975 15165.7244444445 10541.52 5365.39999999998 18169.8298 18107.7593043478 7177.41312499999 16527.6058823529 27281.1900952381 20013.6078947368 13365.2629411765 15068.0795294117 14918.1273157895 3481.94182739258 2848.57446098328 6278.1821492513 3774.66666666666 2081.27451171875 4017.40140151978 [M+K]+ 322.003 [M+Na]+ 337.978 14 4 255 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M361T424 0.296771353299165 0.000221821945105202 0.00216450216450216 0.00106230574688467 0.00565386624040257 1 1 1 1.07047330873149 Sc:Vv 0.248494041418289 3.24621032233732e-08 down 7937 M361T424 361.152614981533 361.151318113788 361.154186158646 424.352 422.31 425.544 19 19 7896 44652.1928125 36674.9381388889 52763.0458695653 52099.9890909091 48155.5050571428 26901.3332666667 46431.1645 36141.3974705882 35053.7278947369 50081.7923288653 32919.88485 23298.4518518518 47652.9989289315 28811.0822222222 29074.1250000001 27685.0400769231 21453.4195862069 37248.1184210527 20559.2625454545 28002.594090909 62402.0175933838 20088.4643428571 45712.8502437047 39138.8928451538 38420.0206361968 41787.095139076 [638][M+1]+ 20 1 255 TRUE TRUE 0 0 1 0 - - - - - - 1 7-deoxyloganate CPD-9981 3 7-Deoxyloganate;8-Epideoxyloganic;beta-Cyclopiazonate C11636;C11649;C02899
M361T461 54.3121373882836 3.60274465060276e-06 0.00216450216450216 6.57032323744912e-05 0.00565386624040257 1 1 1 2.00502031897131 Sc:Vv 0.479757577183306 1.26757576535904e-07 up 7914 M361T461 361.006895664668 361.006202023399 361.007771981453 460.821 448.366 469.516 14 13 28971 961.213098144531 2306.24176025391 2780.88479774877 1283.51605867085 1817.46901245117 1134.66286044651 2582.58900000001 64257.7248461539 71805.0201000001 69892.0498214287 55791.36 46785.2871578947 28027.5606538461 49699.2941176471 3758.97397493061 3399.02686992444 3322.56919298674 3010.95267526727 4644.82869359067 3411.07160339355 129731.559473684 158389.465263157 92782.8252631582 21977.1651724138 68734.9273684212 95509.5854705879 [M+H]+ 359.995 54 9 169 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M361T462 15.2961635272162 0.00577704462630869 0.00432900432900433 0.0132270133732252 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.4295908523382 Sc:Vv 0.384969318095658 0.232463797386044 up 7943 M361T462 361.182228327929 361.180617035773 361.184434731969 462.1445 454.476 472.43 24 19 70324 8075.5359468006 13991.0957105263 5853.25599999999 13083.9049530029 8672.00426666665 12609.6964447021 48964.3944578313 20782.3663333333 26224.275 31485.6284210526 26248.96 24706.7052631578 18127.6637647059 14057.0117647059 9720.77326315788 9175.42961904762 7780.51502482096 7725.96768493652 5605.01130022321 10732.3530134721 65655.7405263157 41738.3747368422 149364.48 11545.988875 317589.472157895 192601.6907 [M+H]+ 360.174 54 3 50 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M361T54 0.121280609484587 0.00977433396457779 0.00432900432900433 0.0203970259889139 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.15350106085275 Sc:Vv 0.242587755672443 0.239246664310122 down 7916 M361T54 361.012885343248 361.011461865942 361.02307043489 54.048 43.718 58.133 17 17 4784 3755.57359211261 19857.4586363636 2340.49313436236 30823.5982142857 25497.81 14028.0025925926 13369.9487479675 17547.3098181818 10013.0844285714 10746.6012 8403.45284210527 14884.9137837838 9556.22769999999 11810.8294901961 1545.68386666667 2675.90666666667 1865.24657416344 24173.019 9565.62681818182 6495.57998275862 2189.09179520025 2092.53921508789 3721.81279933453 1653.92399130927 2446.50811991972 2788.09330300724 24 5 204 TRUE FALSE 0 0 1 0 - - - - - - 1 mercuriphenyl acetate CPD-901 1 Phenylmercury C11151
M362T315 8.00374124281808 0.000466505034017304 0.00216450216450216 0.00184297704467118 0.00565386624040257 1 1 1 1.38957085066064 Sc:Vv 1.76226222479415 3.77970302896435e-08 up 7966 M362T315 362.143053661655 362.140253271992 362.147658343748 314.802 308.022 320.076 25 25 23493 11233.86 10389.25471875 20940.60165 16726.6747 15162.7905882353 15241.6 12903.7501666667 11563.712 16342.83392 15532.0775625 20856.4536 211360.460211182 10444.0208333333 16881.1711363636 10728.5273333333 13129.78 20296.77 11596.7487058823 10743.8355 12929.9192777778 12124.28 15345.0064516129 10598.1155555555 44846.7258064516 11289.1871714286 14493.2914285715 36 1 336 TRUE FALSE 0 0 1 0 - - - - - - 1 clotrimazol CPD-8926 2 Clotrimazole;TRAM-34 C06922;C13784
M362T317 0.195516764160183 6.83721893893003e-05 0.00216450216450216 0.000450668735055211 0.00565386624040257 1 1 1 1.32650795294781 Sc:Vv 0.342462464786694 5.37044642946517e-10 down 7959 M362T317 362.096572037669 362.087314930577 362.097213894536 317.303 307.533 321.616 29 24 71314 288886.1875 502218.691764707 293888.793210526 300363.181588235 386468.555789474 382071.687529412 306184.886 343651.857185186 318327.331862069 273276.9468 243685.617777778 232833.555354839 210587.014358975 64119.140625 148899.685161291 187335.36912 368630.459999999 348737.0478125 341635.506153846 182767.6675 151749.202222222 75956.5361538463 22887.6944444444 50143.1037034255 28818.6677419355 34315.3496444137 [642][M]2+ 25 9 432 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M362T35 5.55205904932024 2.65887567490908e-05 0.00216450216450216 0.000236821222044743 0.00565386624040257 1 1 1 1.28901073011861 Sc:Vv 0.215827285934426 0.0193360369609474 up 7971 M362T35 362.166906844249 362.162798596208 362.171090157013 34.935 31.025 43.919 27 20 10456 2570.10225 2042.24 982.755475616455 1904.59085714286 1356.24872843424 1128.72611089853 6903.54 5078.9559 6648.76090909091 10304.8507692308 8097.705 6451.0425 8157.589375 7059.00769230769 3824.77146375179 1324.29627272727 4266.18555555555 2610.35377379826 1714.21560639601 2450.08285714286 11972.5206666667 14174.3326 15869.3369375 9100.512 26858.115 18501.8126666667 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 Anisotropine;Perazine;Xamoterol;Melibiitol;Clusianose C06830;C16903;C11775;C05399;C08254
M362T36 5.74255511859068 0.000114554214735506 0.00216450216450216 0.000650634735577459 0.00565386624040257 1 1 1 1.39004678202136 Sc:Vv 0.199220372570821 0.120809085656319 up 7965 M362T36 362.130501415044 362.122489460318 362.134136129273 35.645 31.025 46.45 23 19 3417 1053.13145937238 808.846384048462 2154.81944444444 992.081983838763 3420.26363636364 809.744244439261 3924.71115384615 4417.19775 3587.79 3264.12357142857 4361.94 3373.496 2413.05555555555 2643.28545454546 2428.23333333333 1467.58421516418 1245.89033333333 4404.34390909091 1169.33794294085 1678.60735539028 6763.55045454545 9551.96931578947 6980.82857142857 14624.46 6141.22916666667 8603.18833333333 60 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Paromamine;2'-Deamino-2'-hydroxyneamine C01743;C20350
M362T374_2 5.11512286874509 7.78184387481997e-05 0.00216450216450216 0.000493886767891833 0.00565386624040257 1 1 1 1.18464722718157 Sc:Vv 0.145215012142327 9.23269784823757e-08 up 7967 M362T374_2 362.153632851185 362.151885320894 362.15553105067 373.5055 370.407 377.044 14 14 10252 8916.061326247 5818.38427960431 6710.52112520658 3451.73597547743 6399.67972140842 3721.19752611433 42407.9305714285 32351.2240909091 29733.7419130435 35361.4705714286 30885.3271428572 24528.0746666667 31942.0985714286 33296.3236363636 5671.35080973307 5124.03314005534 8167.11963762556 4823.18111964634 5508.57189520474 8591.26881917318 38775.7006764706 24671.8431818183 51081.6937500001 88304.4 57909.8025 69415.2763421053 [639][M+2]+ 3 6 88 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Ofloxacin;Levofloxacin C07321;C07660
M362T390 14.9892181722816 4.13711334452415e-08 0.00216450216450216 4.08739845307314e-06 0.00565386624040257 1 1 1 1.63497241529153 Sc:Vv 0.145764289864999 0.115734760424693 up 7954 M362T390 362.029816081672 362.028260156925 362.031926577747 389.674 379.246 391.647 15 15 18734 1584.9854649135 2082.05639648438 958.066845703125 1890.25048828125 1678.34830322266 1960.23891601562 11205.4776923077 8209.64666666672 9856.07653846152 11578.9952777778 11993.7634615384 12310.232 11543.0159354839 12826.51125 2141.48305867513 5581.71428571428 1179.35455322266 1682.08203125 2121.48541069031 675.149560546875 50827.043478261 42807.2519999998 29238.2999999999 26824.0080000001 43165.7914285715 42410.05275 [M+K]+ 323.067 95 4 33 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M362T54 0.20752126223673 0.000795295456611918 0.00432900432900433 0.00278199603790132 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.11900916809748 Sc:Vv 0.201702153068176 0.117343231831284 down 7953 M362T54 362.015168551064 362.01217880525 362.01846967756 53.584 36.93 58.133 17 17 2153 2980.545 1290.43266666667 3942.40390909091 5408.0173125 7613.17818181818 2151.77306793213 4617.19152631579 4506.36364746094 3411.17925 2451.349 3537.97355555556 3402.73515789474 3215.34204545454 2687.57216 6666.54722222223 7030.21714285714 1470.33491134644 3802.659 4196.68729411765 2538.07564115524 936.0225 995.419586701827 1859.05328369141 924.240958077567 708.99118560791 597.103762087615 24 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 cytidine-3'-monophosphate;cytidine 2'-monophosphate;CMP CPD-3711;CPD-3710;CMP 4 Pirinixic;CMP;Cytidine;3'-CMP C15617;C00055;C03104;C05822
M363T212 3.3466892511509 9.99461357007459e-06 0.00216450216450216 0.000124705794119158 0.00565386624040257 1 1 1 1.04053141592563 Sc:Vv 0.109325354359458 0.0991420206980475 up 8007 M363T212 363.142773994453 363.14175364744 363.14414618888 211.7485 209.034 218.039 14 14 4007 6432.12988390241 3603.12204149034 6295.4817437066 3247.09932297927 3599.11089355469 3652.03679491126 7716.18627272727 8924.60894230769 8735.49652173912 9831.56071428571 7385.08650000001 8808.3152173913 8289.01863636365 9650.53451724138 4192.20939753606 2119.05482927958 3767.13801574707 5632.4046942393 1606.78789245605 4673.87213839017 19596.76 16264.9871052632 23293.1481081081 20982.5625 23369.1824242424 20978.7945 [M+Na]+ 340.161 152 2 67 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Citalopram;Propiomazine;Lucanthone C16607;C07405;C11715
M363T216 20.2112682901272 0.000575565837245538 0.00216450216450216 0.00218388073258072 0.00565386624040257 1 1 1 1.64257195145173 Sc:Vv 0.456388637383741 0.253901086264821 up 8000 M363T216 363.09451660648 363.09344942303 363.09692291703 216.465 202.386 223.829 16 16 35170 4676.76962147588 2909.94437706989 4954.94842105263 2713.47123790923 2661.0088508606 3249.07367706299 4766.9765 24185.2961538462 21640.1088 32073.84 28326.012 16307.29115 13977.80725 33276.6195 3615.12872314453 1771.0781539917 2859.27252282037 4882.61499999999 1201.5079897926 4192.3049510609 8865.46241176473 32801.7515 89863.9800000001 194240.551941176 89762.7660869565 84166.3347096775 [M+K]+ 324.137 154 13 54 TRUE FALSE 0 0 1 0 - - - - - - 1 (-)-phaseollidin CPD-4885 7 Phaseollidin;Isobavachalcone;Spathelia;Glabranin;Glabridin;(-)-Phaseollinisoflavan;Otobain C05230;C08648;C09048;C09752;C10421;C10515;C10728
M363T239 0.0436726337491915 5.53161737152489e-05 0.00216450216450216 0.000391778466488061 0.00565386624040257 1 1 1 1.79650442062328 Sc:Vv 0.237952977713834 0.225187416909318 down 8006 M363T239 363.125687567482 363.123495117543 363.126394621881 238.909 234.924 248.977 24 21 27340 53629.272 155375.16576 278674.363470588 145555.839380435 397065.489202247 96443.7600000001 43820.1369 34500.2198095238 32249.8982857143 52815.3348837209 59915.0841463414 58592.2876904762 38170.2552 45712.6874074074 39716.3045454545 18301.2601363636 51685.3444782609 133433.803409091 8668.24000000001 46058.7075 9942.64233104999 11057.9451041844 12386.5498399001 6280.36000000001 13004.8735125506 12361.9316447331 124 15 31 TRUE FALSE 0 0 1 0 - - - - - - 1 methyl-2-α-L-fucopyranosyl-β-D-galactoside CPD-8198 4 Antirrhinoside;Catalpol;Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside;Citalopram C09768;C09773;C04698;C07572
M363T26 7.98061848904031 0.000556331195176406 0.00216450216450216 0.00212156531355466 0.00565386624040257 1 1 1 1.40341171585634 Sc:Vv 0.220295508077099 0.217392825795636 up 8010 M363T26 363.171275187923 363.162663389587 363.175229869068 25.603 23.634 43.93 30 26 23959 678.625777777778 6585.53838235294 4091.51622222223 2610.7602238806 1294.87314285714 3028.27457142857 3519.90964285714 3806.2544 2086.104 2111.888 2639.4795 3546.09516129032 2689.4465 2527.06907142857 11573.5283333333 5949.56354285714 5734.80528571429 9491.91111111111 10166.5301086957 1208.29259259259 14619.77725 32264.0080769231 47953.3629545455 29612.0439285714 32154.792 32280.87375 [649][M]+ 30 7 35 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 DU;3-Hydroxyquinine C11709;C07344
M363T272 0.221367070876151 0.000144930655909365 0.00216450216450216 0.000777704117538297 0.00565386624040257 1 1 1 1.16030381992717 Sc:Vv 0.200615872547694 0.103294735935392 down 8001 M363T272 363.098584358106 363.096420853064 363.101152054688 272.144 258.493 277.053 20 15 8104 21492.0189473684 21342.4534736842 37419.9832499999 14709.2891428572 51510.2256716418 39691.2956249999 28752.485 26433.6635907491 20135.6138877869 24156.9103125 17358.4428571429 17191.6062233665 18900.3078765869 16531.9915506114 14698.1386956522 14479.026 27911.07 52867.5669076923 19305.2586666667 33047.1452666667 13233.5428121816 8738.08046213786 7970.38718261719 9403.06706542969 3650.875703125 7289.42846562312 61 17 54 TRUE TRUE 0 0 1 0 - - - - - - 1 (-)-phaseollidin CPD-4885 8 Diphenadione;Phaseollidin;Isobavachalcone;Spathelia;Glabranin;Glabridin;(-)-Phaseollinisoflavan;Otobain C18698;C05230;C08648;C09048;C09752;C10421;C10515;C10728
M363T296 0.0199566613362473 4.8367758508921e-05 0.00216450216450216 0.000358323715683292 0.00565386624040257 1 1 1 1.95838617576107 Sc:Vv 0.277461544806401 2.57230642065169e-08 down 8005 M363T296 363.125606058729 363.117544097435 363.126467308728 295.906 293.932 297.252 21 21 202293 135350.25 706889.326000003 1089553.241 385140.842500001 1008332.49523809 165651.712 367049.816117647 218136.771157895 194088.451842106 217704.737777778 192701.544 182942.581105263 199417.991526316 152491.932000001 85750.1699999999 22979.0555 69626.9456842106 353749.5216 8517.95855555555 80350.0800000002 8547.02736842106 14926.4139539931 15162.3461351897 28057.7613932292 16361.9272332442 16574.4470102411 [648][M]+ [M+Na]+ 340.132 53 16 323 TRUE FALSE 0 0 1 0 - - - - - - 1 methyl-2-α-L-fucopyranosyl-β-D-galactoside CPD-8198 4 Antirrhinoside;Catalpol;Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside;Citalopram C09768;C09773;C04698;C07572
M363T302 0.048281517538894 2.38088763013175e-06 0.00216450216450216 4.98079997641619e-05 0.00565386624040257 1 1 1 1.83773989992251 Sc:Vv 0.689540100968734 0.0709532525650716 down 7984 M363T302 362.59955872817 362.598420965116 362.605182120543 302.164 301.152 305.427 16 16 55695 62658.3559166667 143822.8055 84896.5808064518 147593.8425 120566.338095238 164401.832 86936.0526666663 49615.6013888887 27286.0140000001 26086.6356470588 16923.398375 35355.688458611 28619.1798333333 6152.38086117015 18596.8058109283 21657.8306617737 53450.1176261902 54765.6564705883 47268.3463749999 20226.8842222223 5887.01700000001 7849.33495330811 3547.10895493451 6217.36407279968 4008.0107978372 5399.01250682158 [M+Na]+ 339.604 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M363T307 0.232920892006852 0.000276458504754262 0.00216450216450216 0.00124058116045643 0.00565386624040257 1 1 1 1.22987700197511 Sc:Vv 0.307890598796656 0.0470461689031405 down 7990 M363T307 363.067307630511 363.058096641682 363.069711445467 306.643 295.923 311.956 29 23 55298 311601.29988 148302.915 314200.588285714 198533.79337931 198797.759304348 289599.961 131250.667114286 139340.622956522 176843.35434375 213233.501666667 197765.918625 148408.23025 123091.340625 271504.0265 101448.0718 91733.3141428572 97898.2695000001 179040.504 57873.1819047621 43842.9149999999 61364.7282380952 27406.8165 92524.194866678 45438.7066666668 127042.102752686 59382.3916269938 [645][M]+ [M+K]+ 324.106 35 12 317 TRUE FALSE 0 0 1 0 - - - - - - 12 3-deaza-GMP;3-O-β-D-glucosyl-daphnetin;4-O- β -D-glucosyl-daphnetin;esculin;3-O-β-D-glucosyl-esculetin;daphnetin-8-glucoside;4-O-β-D-glucosyl-esculetin;esculin;daphnin;sinapoyl-(S)-malate;cichoriin;(E)-1-(glycylcystein-S-yl)-5-(methylthio)-pentylhydroximate CPD0-1493;CPD-14434;CPD-14431;CPD-14461;CPD-14455;CPD-14428;CPD-14454;CPD-11682;DAPHNIN;SINAPOYL-S-MALATE;CPD-14429;CPD-12394 8 Daphnin;Sinapoyl;Cichoriin;Esculin;Prazepam;Bis-D-fructose;D-Fructofuranose;Levofuraltadone C01421;C02887;C09206;C09264;C07366;C04333;C04420;C19267
M363T318 0.248189685298225 0.00184141912644573 0.00216450216450216 0.0053284677995625 0.00565386624040257 1 1 1 1.19236841591655 Sc:Vv 0.400060418848776 0.0168859643482894 down 7983 M363T318 362.598433413192 362.596887132099 362.600648610015 318.0495 314.458 320.935 22 22 21188 72271.5774117649 148569.96405 84925.5 101624.300166667 111849.675454545 86341.4205652175 75800.2245000002 82512.72864 81557.1107999998 67260.0570416667 63325.5336000001 61467.7632000001 38263.2624285714 10832.8911428572 39288.5552727272 47737.7201304347 148339.339292683 92149.1741666664 61726.9217142857 29337.705 43207.95285 20142.7191304348 3883.78495134626 11960.1780598958 3658.43732521751 6027.08131547408 [642][M+1]2+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M363T324 0.263109530117617 1.43542684427269e-05 0.00216450216450216 0.000158017915806311 0.00565386624040257 1 1 1 1.19483190699694 Sc:Vv 0.0664363400192741 1.04577632255968e-09 down 7991 M363T324 363.068226696307 363.067185590214 363.069078049503 324.0685 317.242 328.606 24 24 56780 214436.504958333 197603.6875 219396.397 133661.865809524 179393.690812501 185388.924736842 146656.182947368 144291.08682353 137121.5209 139989.7664 144885.288578947 153529.638631579 123682.086 147481.144285714 115859.621624417 72909.2053499999 81335.3721428569 192447.4684 94352.2024210523 125433.53424 49250.5831578949 30999.168625 46586.9101764704 52827.5146620009 77353.5316666667 74060.9463750001 [646][M]+ [M+K]+ 324.1 93 12 21 TRUE FALSE 0 0 1 0 - - - - - - 12 3-deaza-GMP;3-O-β-D-glucosyl-daphnetin;4-O- β -D-glucosyl-daphnetin;esculin;3-O-β-D-glucosyl-esculetin;daphnetin-8-glucoside;4-O-β-D-glucosyl-esculetin;esculin;daphnin;sinapoyl-(S)-malate;cichoriin;(E)-1-(glycylcystein-S-yl)-5-(methylthio)-pentylhydroximate CPD0-1493;CPD-14434;CPD-14431;CPD-14461;CPD-14455;CPD-14428;CPD-14454;CPD-11682;DAPHNIN;SINAPOYL-S-MALATE;CPD-14429;CPD-12394 9 Daphnin;Sinapoyl;Cichoriin;Esculin;Prazepam;Bis-D-fructose;D-Fructofuranose;Levofuraltadone;Azinphos-ethyl C01421;C02887;C09206;C09264;C07366;C04333;C04420;C19267;C18644
M363T40_1 3.09113349760179 3.17525613464268e-05 0.00216450216450216 0.000271455545683984 0.00565386624040257 1 1 1 1.03696886608032 Sc:Vv 0.123700974730843 0.0556023733926976 up 8008 M363T40_1 363.143203133352 363.140763228805 363.147991255542 40.1955 38.452 58.599 16 15 7409 4309.56551170349 1997.40857142857 4230.40044555664 3985.33848342895 3063.44953336214 4065.65557193756 9795.51035714286 10666.8321111111 9290.38552941177 10552.4846153846 8622.57864 11502.3545 11600.9787096774 8053.94833333334 4341.36809771994 3191.52 6887.79674606323 4737.09369163513 4748.55373535156 5805.42459411621 11739.7281818182 16559.7028541565 17967.8337727273 17438.2330833333 8694.44470588235 13909.3705333333 [M+CH3COO+2H]+ 302.119 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Pyronine;Cumyluron C11179;C18425
M363T432 4.78201193110107 2.47545043566324e-06 0.00216450216450216 5.15202321571799e-05 0.00565386624040257 1 1 1 1.211900939719 Sc:Vv 0.316439747997611 0.105029228979605 up 7996 M363T432 363.067929051426 363.066824567748 363.06923310974 431.541 429.895 432.839 13 13 17429 8173.81299937855 6350.31599273682 5823.99274117606 8872.60711669922 7978.53643243963 6895.83172302246 13647.2154736842 15242.9190862746 14902.272 16428.9091875 14961.6197777778 16363.8844444444 17089.9145454545 29539.1123768116 6165.65536915172 6754.27825927734 6030.23755944293 5679.35582478841 5279.60195367987 7251.36351013184 66306.24 51719.1253333334 48408.1554000002 107102.999863637 65949.0825 58496.6033333334 [M+K]+ 324.104 56 2 77 TRUE FALSE 0 0 1 0 - - - - - - 1 (E)-1-(glycylcystein-S-yl)-5-(methylthio)-pentylhydroximate CPD-12394 4 Prazepam;Bis-D-fructose;D-Fructofuranose;Levofuraltadone C07366;C04333;C04420;C19267
M363T502 4.50077811943012 8.10649747917002e-05 0.00216450216450216 0.000506688415005858 0.00565386624040257 1 1 1 1.22284106137007 Sc:Vv 0.273976353082559 0.0151764811073658 up 7992 M363T502 363.059971155643 363.058450670773 363.070245329073 501.592 486.319 518.106 23 20 5810 3108.32924397786 4165.16223529412 6149.80545762711 2379.64857142857 3049.24703979492 4411.93249999998 15176.0208888888 11770.861 9108.07357894737 9517.6522 8932.84028571428 7001.24688888889 6964.96914285716 7397.27670288086 4195.21754871715 2896.90000000002 9425.9242173913 2846.26771465101 3842.16818237305 4186.37345454547 25527.1482380952 14617.8315 13549.3649999999 19349.9256363636 12407.7177142857 43206.0739010989 [M+K]+ 324.095 58 3 134 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Portulacaxanthin C08564
M364T238 0.171453936888108 0.000294231763793714 0.00216450216450216 0.00130391362492374 0.00565386624040257 1 1 1 1.26743944436319 Sc:Vv 0.118765458901391 0.0263891897705774 down 8038 M364T238 364.129135800725 364.127599835844 364.130551338585 237.525 233.311 247.874 16 13 4686 9493.29297777778 27886.3193333334 47837.9043714285 11409.3690909091 21703.3866666667 18085.8744444445 10540.4413793103 9717.99441782633 10021.1289864999 9932.07391357422 9769.90125020345 7144.4 7967.243403682 9282.70115944191 7964.5521 4883.68 9398.3855 21246.8608695652 1746.81352941176 10277.6867307692 4490.36589457194 4388.89782538781 4017.7743219836 8153.21502685547 5200.48625030518 4884.03896484375 39 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 9-Aminocamptothecin;Tepraloxydim;Cyclacillin;Benalaxyl;Oryzalin C16822;C18540;C12766;C10929;C18877
M364T247 0.126529037443546 0.000181496977783402 0.00216450216450216 0.000911127227924621 0.00565386624040257 1 1 1 1.45867022599948 Sc:Vv 0.206357642866428 0.119366144363245 down 8045 M364T247 364.269819633231 364.267560082356 364.278971933602 247.171 224.353 258.419 29 21 3525 5454.57335294117 12520.9922727273 9641.43684210527 9551.50999999999 14214.556 13055.452 6367.88000000001 4570.1635 5775.294375 5885.4611875 6359.91750000002 8740.56120000001 5930.31764705882 4964.04315346166 9076.79875000002 4445.06752941177 21538.6052162162 5168.75061538463 7893.58294117646 9074.83842857142 2425.78454505073 2707.33778572083 355.440599999999 1876.35598144531 1142.4410207648 786.571500000001 94 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M364T26 5.27024728058832 0.00197052300084991 0.00432900432900433 0.00563273496741852 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.18587800561364 Sc:Vv 0.177228991261111 0.176458874285594 up 8042 M364T26 364.174583138876 364.172433894887 364.177663618508 25.63 23.851 40.244 23 18 5093 205.499531085675 1586.51 2177.5425 687.5712 551.387875556946 797.628681182861 783.525333333333 635.08625 764.90031003952 612.431459999084 501.035606037487 805.46 525.747 738.682672353891 3088.8739 790.665333333333 1451.524 1928.136 2291.343 327.6 2786.9475 7592.9655 10301.7203973134 7069.405 6981.86222222222 7435.269 [649][M+1]+ 30 0 0 FALSE FALSE 0 0 1 0 - - - - - - 6 3-hydroxyquinine;CDTA;gibberellin A6;gibberellin A29-catabolite;gibberellin A3;gibberellin A34-catabolite 3-HYDROXYQUININE;CPD-14080;CPD-15218;CPD-251;GIBBERELLIN;CPD-632 13 Acetylintermedine;Acetyllycopsamine;Gibberellin;Antheridic;Hallactone;Ponalactone;Strigol;Cynaropicrin;Molephantin;Saupirin;Gibberellin;Gibberellin;Gibberellin C16750;C16751;C01699;C09062;C09104;C09174;C09190;C09385;C09512;C09547;C11855;C11856;C11869
M364T274 0.201888622693866 0.00476327885274346 0.00432900432900433 0.0113249483259262 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.05876523312236 Sc:Vv 0.337951002126449 1.18343073242839e-07 down 8032 M364T274 364.097634167841 364.092496124401 364.102539416896 273.9815 261.102 276.826 22 18 19078 33477.9994399127 25200.3800300149 12608.9166666666 8963.09505000001 86393.4030151367 47863.0827385398 25688.0242068966 17236.9844705882 18038.97495 21020.2082631579 14789.6777777778 15384.138 15995.6144117647 5221.52499999999 8118.99000000003 62088.7984848022 9764.98449999999 11199.0658461538 6447.643125 76142.7753726735 24674.0333333333 13511.4274666666 4689.64176923079 9599.07494117648 2138.63259887695 5795.28929443359 15 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 S-cheilanthifoline;(S)-nandinine S-CHEILANTHIFOLINE;CPD-16783 9 Benzoximate;Cefadroxil;(S)-Cheilanthifoline;Amurensine;Amurine;Bulbocapnine;(+)-Cassythicine;Domesticine;(S)-Nandinine C19021;C06878;C05174;C09333;C09334;C09367;C09389;C19980;C21370
M364T278 0.0926877193247728 0.000396598070678486 0.00216450216450216 0.00162807385368958 0.00565386624040257 1 1 1 1.55037986040881 Sc:Vv 0.640661272430688 0.237888929240476 down 8026 M364T278 364.054373898234 364.051893705917 364.056055266215 277.713 276.104 279.254 21 21 19078 34563.2933333334 18480.6378125 13670.38 60834.4172222222 80914.2631578948 48803.8125 42702.842 34483.6877894736 8218.08836363636 14131.4992 9383.16857142857 19694.1838947368 28434.9782105263 6364.92000000001 71870.3857142856 58978.984 46742.8975 56184.0825 82571.0214545453 76753.4714782609 10163.1684375 12784.8692190988 1429.85333113237 12000.0695093328 1423.65715720437 5557.22915810033 [M+K]+ 325.09 [M+Na]+ 341.055 45 10 567 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aristolochic C08469
M364T296 0.125024868621419 0.00148409550309929 0.00216450216450216 0.00449356446817882 0.00565386624040257 1 1 1 1.33731538643253 Sc:Vv 0.216490274892774 0.185139525925384 down 8037 M364T296 364.128378774387 364.115588935888 364.129740815143 296.13 294.112 307.851 26 25 33890 27494.9388636364 110244.990476191 175670.0105 58857.1765 161606.4633 28172.5887894737 53594.406875 43877.1650555556 30648.7573333334 35626.6336842106 32402.7700000001 34002.573559322 40546.3740447761 25451.2185714285 16935.101368421 13991.2542666666 11551.274 53457.9872499998 54215.3717647059 17662.1551489362 23871.03765 17033.0594594595 10393.8201660156 12411.501 7096.76499999998 8561.37706666667 [648][M+1]+ 53 1 14 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 5 9-Aminocamptothecin;Tepraloxydim;Cyclacillin;Benalaxyl;Oryzalin C16822;C18540;C12766;C10929;C18877
M364T324 0.211242041221539 0.000418584218375495 0.00216450216450216 0.00169466069402228 0.00565386624040257 1 1 1 1.35186201034175 Sc:Vv 0.159710567958343 0.0631886691325844 down 8028 M364T324 364.071379365352 364.06725217434 364.073079456594 323.7725 316.645 328.606 20 20 8586 35965.0276489258 27965.6711764706 35642.3624117648 27872.8506 27999.4676315789 33558.2966249999 28586.3520666668 30095.3696190476 22667.53575 20490.3285714286 20881.6666153846 21863.4 25359.5749999999 29892.0116943359 19618.1475 17167.1413846154 23487.7216145833 29105.6757894737 13606.5296923077 18155.86525 5737.91250000001 7874.97027272728 6821.84576416016 20597.2992793492 12207.050909091 18853.2874285714 [646][M+1]+ 93 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flufenacet C18731
M364T465 0.124181291178151 3.10957441040347e-06 0.00216450216450216 5.93494583492105e-05 0.00565386624040257 1 1 1 1.35852342529744 Sc:Vv 0.407690694665538 0.276167069666134 down 8044 M364T465 364.243371723319 364.242021487904 364.245519884069 464.5515 456.043 476.313 30 26 4326 34845.2368421052 47193.1140759494 20145.14 47381.6464814815 49176.459 42363.0058947368 22265.3032105264 26733.7745671642 9985.33488235294 10283.13 18173.851875 10366.9423636364 12192.3571428571 23977.8981125 47574.08436 45437.4603043478 44699.5577777778 41885.4162758621 38544.1034210527 35177.38 7338.67126666667 7483.23809523808 6889.89 12380.8054897959 13899.6 13661.0495454546 157 3 69 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M364T477 7.57303864215447 1.27643680607595e-05 0.00216450216450216 0.000145841278221914 0.00565386624040257 1 1 1 1.15912237853311 Sc:Vv 0.415362255542611 0.0983483438921073 up 8024 M364T477 364.035268840537 364.034474218464 364.039072618355 476.958 472.936 501.822 19 16 3272 3571.81283935547 1953.76490478516 1466.25612060547 2799.37384150578 3398.682421875 4356.65559082031 9086.48800000002 9679.59370588237 13300.61712 12668.8792173913 14836.1560416667 19390.5895862069 22280.6500294117 5528.87949999999 2482.95507108248 1546.81372806944 1432.04717221467 1718.0307804988 390.836000000002 1040.85904761905 13407.3121666667 37830.3746714286 16221.2490576923 15054.13625 10330.11 18037.4614242424 [M+CH3COO+2H]+ 303.006 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 M1;Myclozolin C14206;C18921
M365T140 0.122501412239728 5.64460669062843e-06 0.00216450216450216 8.66187327002469e-05 0.00565386624040257 1 1 1 1.48319158396805 Sc:Vv 0.292827330962128 3.18057617042043e-08 down 8069 M365T140 365.120124570425 365.118659201541 365.124938626909 139.71 127.447 160.182 26 22 5578 26425.4206 53438.23 45820.150037037 20494.7445185185 54615.166060606 40306.9406896551 22868.775 21934.8332307692 22609.4908076923 36558.4515254237 25643.0894545454 21181.4756363636 42009.422 23108.6666666667 14578.9760769231 13604.2944946289 53348.0989285715 16722.2095652174 13471.7685714286 50632.5398518518 18960.466268724 16547.6994782609 16669.1924196131 12348.5565 6267.76944444445 21308.0901351437 [M+Na]+ 342.131 13 4 38 TRUE FALSE 0 0 1 0 - - - - - - 3 2,4-diamino-6-methyl-5,3'-(3-trifluoromethylphenoxy)prop-1'-yloxypyrimidine;2,4-diamino-6-methyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine;coniferin CPD0-1588;CPD0-1587;CPD-1777 1 Coniferin C00761
M365T242 0.0579888083136016 3.4826414493034e-06 0.00216450216450216 6.44160598688567e-05 0.00565386624040257 1 1 1 1.80432560858565 Sc:Vv 0.230706222260053 7.71193435599444e-09 down 8050 M365T242 365.027446875345 365.025780941749 365.028420605651 242.425 240.253 244.75 26 26 25403 51932.9232 57524.6130967742 176202.29 116218.100923077 191204.52 63332.5735 64611.5320833334 44790.82368 40387.8806 39196.08 37224.2376 32142.5145 39023.7452 31854.6596666667 35325.05 26735.25 23146.2458421053 42322.6478695652 14717.533 37427.1560869565 20605.4973333334 5520.9793125 4642.54999999999 7331.88593939393 8850.6704 9110.43507894736 65 9 74 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Chloramphenicol;Sinapoyltartronate C03601;C02750
M365T259 0.116938489264988 3.36094549486931e-05 0.00216450216450216 0.000283259040739631 0.00565386624040257 1 1 1 1.51899764330779 Sc:Vv 0.161262410319065 0.0704529430286991 down 8063 M365T259 365.104635463168 365.104190190166 365.105858561329 258.517 253.604 273.944 28 26 229109 1985906.68632353 2960257.34977272 1437703.21847369 2525331.50637209 2114922.85665854 1540287.27180488 1021103.96371429 873180.330867925 1097542.04361702 1056676.51052174 1031437.25295 725954.565052631 755719.602857142 777141.788484849 1026449.08607692 1039199.99897619 1791691.20027273 1928358.77465217 1452856.54741026 1283659.34 667284.773634147 320250.98448 215537.691851852 131896.457857143 220831.325 152723.383555556 [651][M]+ [M+Na]+ 342.115 63 26 357 TRUE FALSE 0 0 1 0 - - - - - - 15 justicidin B;galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose CPD-13455;CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 39 Justicidin;Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose;Procaterol;Flumipropyn C10636;C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336;C13235;C10993
M365T30 6.61093617228538 5.65080955865352e-06 0.00216450216450216 8.66187327002469e-05 0.00565386624040257 1 1 1 1.37311222524224 Sc:Vv 0.235757946855639 5.64540104793793e-08 up 8071 M365T30 365.137360750059 365.127787215608 365.138986574901 29.977 28.742 41.458 15 14 6835 908.587339782715 2285.33621083773 1484.02948379517 2168.57548141479 1569.35584259033 2729.8149307251 6280.61823529412 5337.12202857143 3462.60646153846 4954.916 5274.99076923077 3628.39529411765 6139.5689375 6856.79111540945 2643.42765359318 1729.8875289917 2387.02275695801 1145.65947401524 890.672500864665 5247.26266666666 18339.8094444444 18583.9178571429 35635.55184375 24199.26 29197.0714285714 34779.8847631579 [M+Na]+ 342.153 1 2 26 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M365T316 0.0462557916237375 6.52255250886976e-06 0.00216450216450216 9.50255884098907e-05 0.00565386624040257 1 1 1 1.93566464059969 Sc:Vv 0.565087008445177 0.0462327400434082 down 8052 M365T316 365.038579582666 365.037027309602 365.042603016679 315.608 302.652 322.997 25 23 14758 56234.71875 47112.9976470588 50204.2926 44810.772 69159.9465000001 55219.6507441861 52694.8348333334 42228.9847058823 23579.416 16757.4 10651.74 25441.640888889 29357.6618604651 8194.62423706055 32580.7440000001 32549.4766666667 44664.4310000001 26914.6814 26707.4854736842 28139.5093333334 2265.85260000002 4629.77125000001 4399.12518953022 5583.105 5446.56782933285 3072.56636363636 [M+K]+ 326.076 36 2 344 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Miraxanthin-II;Jacareubin;Ophiopogonone;Dihydrosterigmatocystin C08555;C10074;C17471;C20445
M365T424_1 0.281718351915247 0.000276060725374312 0.00216450216450216 0.00123973513902541 0.00565386624040257 1 1 1 1.04639814030796 Sc:Vv 0.185764750826072 0.122931307628156 down 8064 M365T424_1 365.104567577745 365.104006509772 365.105244653539 424.204 411.252 426.164 30 25 202570 1508763.16578947 2166334.02195122 1974166.93161905 1101630.56881818 1541694.77560976 662804.502499999 1089213.98471053 692546.329166668 708877.738375001 738359.908500002 652619.709 610533.566999999 687313.416913043 675854.563842773 1078656.91525 761216.509777776 727318.915166667 2243395.31078571 717004.262173913 979946.192153846 756924.324531249 422248.433548387 372572.615999999 810302.255052631 512570.68625 582556.735419355 [652][M]+ [M+Na]+ 342.116 20 15 1414 TRUE TRUE 0 0 1 0 - - - - - - 15 justicidin B;galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose CPD-13455;CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 39 Justicidin;Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose;Procaterol;Flumipropyn C10636;C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336;C13235;C10993
M366T121 4.37493687063397 0.000114278619508534 0.00216450216450216 0.000649697161296824 0.00565386624040257 1 1 1 1.04597177349534 Sc:Vv 0.537986661001374 3.02491751215285e-08 up 8108 M366T121 366.173018728459 366.165446887673 366.17694747262 121.3415 110.926 143.981 18 16 2251 2127.37811660767 1839.37603229025 2087.79924598107 2097.04906082153 2138.04725138346 2897.78765716553 2035.264875 989.364714285714 1841.644 3697.54672222222 3966.81175 5740.66462068966 4703.25913043479 1865.85409090909 1973.81008333333 1743.05454593235 483.502 1759.88928222656 1316.3705291748 2253.88 6507.2494 15619.1272881356 7919.92365579044 8015.34 5333.38095238095 9052.12391304348 139 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 ajmaline CPD-4242 2 Trimethaphan;Leonuridine C07174;C17011
M366T169 0.272234667388717 0.0041448411809161 0.00865800865800866 0.0101395958726655 0.0176845392272772 0.944444444444444 0.75 1 1.06402432344931 Sc:Vv 0.264668107150623 0.271371577787728 down 8112 M366T169 366.27450023352 366.270612351137 366.277555612411 168.853 156.06 183.025 21 18 1622 1767.1578 3520.21894736842 3990.472 2779.04185714286 2151.026 6202.41527027027 2464.54855555556 2874.81461538462 1278.7004 2865.58729787973 3693.59999999999 2245.57944444444 2809.34857177734 2716.70127461751 4170.30157894736 6788.83303225807 4682.95 3393.23363636364 2758.38333333334 2603.94902547201 1313.0502 368.707660675049 2903.34514944894 577.785662841797 1526.79879408616 1224.703375 9 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 N,N-Dimethylsphing-4-enine;Fortimicin;Fortimicin;Fortimicin;1-epi-Fortimicin C13914;C17709;C17976;C17977;C17978
M366T251 0.0299488310735439 1.98136419414794e-07 0.00216450216450216 9.99781065690875e-06 0.00565386624040257 1 1 1 1.89902067481402 Sc:Vv 0.152767389100664 0.0924804088581732 down 8113 M366T251 366.284353105034 366.282228288794 366.285284929685 250.78 248.271 252.623 19 19 4320 8200.35376923075 10125.5245333333 6891.95 15726.7985 14534.856875 13466.9205714286 8931.53584615387 6490.68364285715 7294.59315789475 6256.65714285714 7420.45714285713 5723.47857142858 6834.762109375 8460.05040000001 13700.1438947368 10718.29375 13583.7040833333 16318.9704 9000.95853333335 11406.6444444445 623.338134765625 677.740051269531 742.023299153646 241.432969313401 293.890204429626 744.922108369715 [M+Na]+ 343.3 68 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M366T259 0.147923395489475 8.31114740182463e-06 0.00216450216450216 0.000110787029482145 0.00565386624040257 1 1 1 1.41864896623583 Sc:Vv 0.202834754715815 0.0953232178691131 down 8097 M366T259 366.108222781058 366.105172042097 366.109001789705 258.889 255.733 276.197 28 26 37877 274019.750121951 446323.15097561 210558.300000001 364542.004347826 310885.325571429 233105.150266667 157367.163317073 144419.919672131 160083.608195122 136294.296 164382.309538462 106928.269861111 113483.524210526 87436.4189999998 154225.422171428 154184.182463414 250429.073294118 272036.4104 214108.027648148 184564.699 101983.588631579 47395.2460799999 36548.1776 26670.2605217392 37979.7048709677 25794.5206249999 [651][M+1]+ 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 (S)-scoulerine;(S)-coreximine S-SCOULERINE;CPD-19604 15 Amoxicillin;Cephalexin;Cefroxadine;(S)-Scoulerine;Salutaridine;Naloxone;Boldine;Bracteoline;Cularidine;Cularimine;(S)-Isoboldine;3-Acetylmorphine;6-Acetylmorphine;(R,S)-Scoulerine;(S)-Corytuberine C06827;C08099;C12979;C02106;C05179;C07252;C09365;C09366;C09400;C09410;C09541;C11778;C11781;C12326;C17591
M366T30 130.654687135045 2.09924403157875e-08 0.00216450216450216 2.87569031595488e-06 0.00565386624040257 1 1 1 2.19006132131713 Sc:Vv 0.12871538373591 0.0484665518367662 up 8104 M366T30 366.144893905068 366.13381937338 366.146277416469 29.866 28.674 33.376 14 14 55182 388.003236434039 678.771632194519 452.509082191869 584.14567565918 796.918255996704 1228.053125 34829.1754666667 27520.765 23687.4216 24039.69 25181.44 23982.189375 28519.399826087 28888.7323932648 855.913252780312 900.066390542423 365.961648828843 287.738410949707 1076.04397773743 790.848898382748 114997.181764706 126987.131526316 186019.471473684 143529.82 161668.335789474 147962.074736842 [M+CH3COO+2H]+ 305.111 [M+K]+ 327.185 [M+NH4]+ 348.111 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 camptothecin CPD-11776 2 Sethoxydim;Camptothecin C18539;C01897
M366T313 0.188568265283011 0.00071318010602394 0.00216450216450216 0.00256026213939648 0.00565386624040257 1 1 1 1.34376499543415 Sc:Vv 0.247188427159616 0.184109624368465 down 8084 M366T313 365.595880696523 365.593848308423 365.597556402442 312.554 309.748 314.495 19 19 8045 28834.1498823529 27469.6452631579 26853.7911428571 21635.3066666667 25161.5038333334 25934.0496 12196.6718823529 13616.71875 12876.2792307692 13977.1123478261 8305.65970000003 8819.05263157896 11105.2839130435 6269.93291593853 5483.88692307693 3170.28 15607.6103846154 18382.1619512195 14052.1895652174 10761.0798666667 8625.85469563802 5053.9384765625 1583.36968315972 7738.26184082031 2085.64971441972 4387.64786730315 [M+Na]+ 342.615 [M+H]+ 364.597 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M366T353_1 0.0425252860218867 9.76911646707647e-06 0.00216450216450216 0.000122577910676006 0.00565386624040257 1 1 1 1.68707323103324 Sc:Vv 0.581068406893194 1.03600999609213e-08 down 8089 M366T353_1 366.030784447401 366.029809487672 366.033978824208 352.736 349.52 355.943 17 17 16976 26234.3678571428 10598.0292857143 9012.21000000003 56135.2944444443 41938.7472000001 20153.6564705883 2769.1348235294 4098.93164634705 4233.19300000001 3802.92110443115 4687.04875000001 9026.47875000006 6481.5333333333 12747.8014285714 49127.005 75696.7768421053 14935.2359014085 15089.5142857143 59093.6497058823 20313.2313043478 1264.00943756104 680.438995361328 1860.02769470215 412.691563924154 2786.73579978943 2405.87219238281 [M+Na]+ 343.043 49 7 27 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M366T424 0.32399278245194 1.59457164495798e-05 0.00216450216450216 0.000168743283796318 0.00565386624040257 1 1 1 1.01790385323039 Sc:Vv 0.208337175532484 0.187050177735055 down 8099 M366T424 366.108068144556 366.106943402843 366.109633353234 424.3105 411.252 426.164 26 23 34092 172683.86078125 188078.7675 283495.969538462 151183.853333333 174112.60952381 118678.120662689 123395.881769231 103827.290625 105630.90375 163501.954 95378.8395 88117.1628749999 104386.421125 119311.137 153490.394444444 116083.700423077 107893.445636364 225939.154999999 148922.089142857 146455.295652174 94481.9314285714 57173.7930034291 87782.4003333334 102962.145 87622.5333333335 69363.4001818184 [652][M+1]+ 20 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 (S)-scoulerine;(S)-coreximine;3'-azido-3'-deoxythymidine 5'-phosphate S-SCOULERINE;CPD-19604;CPD-12546 12 (S)-Scoulerine;Salutaridine;Naloxone;Boldine;Bracteoline;Cularidine;Cularimine;(S)-Isoboldine;3-Acetylmorphine;6-Acetylmorphine;(R,S)-Scoulerine;(S)-Corytuberine C02106;C05179;C07252;C09365;C09366;C09400;C09410;C09541;C11778;C11781;C12326;C17591
M366T478 4.33643202251664 3.89231594219155e-06 0.00216450216450216 6.84750002176091e-05 0.00565386624040257 1 1 1 1.19865147857434 Sc:Vv 0.28622504728685 0.166897325075143 up 8087 M366T478 366.016860543075 366.013610060693 366.024995648939 478.399 474.032 491.51 19 18 2050 4255.99167251587 2055.27375 2962.14566666666 4360.78994516226 5192.93510818481 4824.00527191162 8291.83 12612.853 8513.56478571429 12660.9009230769 8626.05575000002 13859.34336 10980.9176470589 5174.6101 9878.22110526318 4412.34913962228 3363.90688688859 3727.36687499998 5004.21953289325 4053.20705263159 18097.7147826087 20912.3421481482 10057.6511818182 16823.4562006411 7767.955 14579.5788666667 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Etaconazole C11293
M367T236 9.03258795303586 0.000880027369307656 0.00216450216450216 0.00300745044730171 0.00565386624040257 1 1 1 1.27349478682637 Sc:Vv 0.0692627712375215 0.0677909780193265 up 8127 M367T236 367.099169972491 367.09843537126 367.099543033209 236.278 234.12 254.75 13 13 20874 11278.531036377 7044.00321044922 8083.7862004598 10553.0986648067 7913.75660705566 9784.35619354248 70090.579255814 67591.5528367347 71214.5926954481 59350.3523809523 67947.7939047619 71898.4138636363 62272.9114285714 69576.0265454546 4522.77151380266 4858.95366753472 11065.116322393 8009.70232928241 4526.07670310692 8558.89939932988 144147.001413793 122386.22368 89880.1248181818 133723.691911765 19539.4693888889 157886.341605634 [658][M]+ 39 11 14 TRUE TRUE 0 0 1 0 - - - - - - 1 clotrimazol CPD-8926 3 Clotrimazole;TRAM-34;Pencycuron C06922;C13784;C11012
M367T242 0.0843228252336071 1.60739356490655e-05 0.00216450216450216 0.000169527030942916 0.00565386624040257 1 1 1 1.65350441703543 Sc:Vv 0.20524405082635 0.143882257719479 down 8119 M367T242 367.025373858582 367.024130608817 367.027093984492 242.392 238.964 244.164 24 24 12355 25138.425 27557.8548 89140.2702962963 58834.1472 87292.6677777778 29717.3172413793 30017.6841666667 19859.5182608696 19316.8840909091 20929.205375 17765.36964 17859.95372 17637.3870833333 15140.2966363636 16209.5759090909 16197.9459629629 9050.67677142859 18761.7358695652 7294.06724 17249.0322727273 9581.54157894737 4647.63257806951 2763.4725 4008.21850149972 3647.78142857143 4672.6433220339 65 2 93 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 L787257 C11719
M367T317 0.247561674017804 0.000387287120539199 0.00216450216450216 0.00160328685780964 0.00565386624040257 1 1 1 1.2266257706918 Sc:Vv 0.282135599872396 0.152379629004043 down 8136 M367T317 367.142273239717 367.139590092952 367.146805282714 317.096 294.732 320.196 33 26 48332 127592.801142857 156504.540761905 196864.3565625 207221.436631579 124054.26 126942.66 72452.839090909 83212.5519999999 72636.2156999998 82932.2999999999 90852.8523809526 131024.961764706 94072.56585 138788.048484849 127509.150709677 134465.37972973 166332.186486487 87954.9999999999 122816.942914286 122687.962105263 124799.164862069 115514.370512821 34929.5059090908 72783.4514285713 39122.6205882353 44754.4366666666 [661][M]+ [M+H]+ 366.14 25 7 390 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 7 1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione;Compound;Labetalol;Gelsedine;Ampicillin;Cephradine;(p-Aminobenzyl)penicillin C15390;C06494;C07063;C19982;C06574;C06897;C11749
M367T343 18.5992687171287 8.07913661107618e-05 0.00216450216450216 0.000505246857108631 0.00565386624040257 1 1 1 1.7116120162829 Sc:Vv 0.158128748897888 0.135156096683181 up 8117 M367T343 366.958072579265 366.951783821642 366.961238222128 343.192 325.656 349.584 23 22 28819 3299.38714285714 772.593333333333 4601.73088235294 10472.2683529412 1700.76076923077 3774.29411764706 16158.7232564102 20518.90978125 19498.9075555556 22525.78048 22480.78471875 25342.4982 19105.59 24616.8332258065 1945.45565643311 2633.20746765137 2144.94631578947 2923.43798550692 1190.61578979492 2503.22769230769 124329.87 200055.85156 54061.7064423077 113106.930588236 86412.0284999998 107981.013333333 [M+H-2H2O]+ 401.974 4 1 54 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M367T361 17.2379639991327 0.000738967318916178 0.00216450216450216 0.00263273902075682 0.00565386624040257 1 1 1 1.77059251829881 Sc:Vv 0.0463151570368256 0.0371062178521893 up 8128 M367T361 367.099742437877 367.098552353313 367.1007012856 361.034 352.171 366.665 23 20 629184 19715.1454999999 110276.88 279367.04 11645.4749999997 96691.3548823527 110521.170666666 941641.897000001 926106.584285713 849701.743888888 812068.529836019 903854.599999999 871101.350624997 831703 795339.892901252 233415.407 128254.757421157 77097.7632666666 113471.461290148 46790.2829793294 92308.6512349447 1420829.12631579 1760968.84045455 2536699.819 1662814.49714286 3417929.08762963 2525921.29842105 [659][M]+ 51 22 113 TRUE FALSE 0 0 1 0 - - - - - - 1 clotrimazol CPD-8926 3 Clotrimazole;TRAM-34;Pencycuron C06922;C13784;C11012
M367T390 8.49100646364573 0.000208595432349242 0.00216450216450216 0.00101214489598908 0.00565386624040257 1 1 1 1.44978321404815 Sc:Vv 0.360024887937238 5.95740923926263e-09 up 8121 M367T390 367.044595230321 367.042416790856 367.054525663855 389.849 361.732 407.575 23 21 6493 5975.46 6653.93445502387 8032.79388888888 8442.41747687845 5645.47736852309 9093.34506046071 7733.62812499998 6806.48399999998 6080.7080625 6305.40869230767 8778.53795454548 9265.91939130435 1561.5805 8503.43866666667 3062.36666666666 3502.35183333334 11210.021 4590.55012422449 3012.44 7287.91400000002 7806.17000000001 5586.54160000001 29158.2502666667 10256.54 27269.2414117647 19212.4783157895 95 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-succinyl-5-enolpyruvoyl-6-hydroxy-3-cyclohexene-1-carboxylate CPD-9924 6 3,4,3'-Tri-O-methylellagic;Aflatoxin-M1-8,9-epoxide;Quizalofop;Bergenin;2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate;(E)-2-Methylgeranyl C10836;C19594;C18763;C09919;C16519;C20235
M367T429 0.240117139069053 0.00088958229704303 0.00216450216450216 0.00302803099778081 0.00565386624040257 1 1 1 1.12173924487147 Sc:Vv 0.599621801206019 0.0756718406212373 down 8140 M367T429 367.180791390451 367.175136890798 367.183482914855 428.784 412.309 445.337 21 19 4466 13594.5813953488 4500.93375 11676.319625 4866.68000000001 6703.32928571429 16897.6647058823 10958.9576785714 6813.79545000001 5326.29538461538 3789.56493750001 5451.43529411764 4633.95833333333 6033.72621428572 16854.480372549 6153.07666666668 3130.18176923077 8867.88008695653 5896.84574999999 1479.68 4839.32156181335 4732.05004882812 5592.15485927037 5111.77984619141 5378.45015033923 7697.84584481376 4314.13473510742 108 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Dehydrocorydaline;(-)TAN-67;(+)TAN-67 C17790;C20168;C20169
M367T469 4.5472443220718 0.013907643602417 0.00865800865800866 0.0273894851007643 0.0176845392272772 0.944444444444444 0.735416666666667 1 1.15998951901671 Sc:Vv 0.606032602203613 3.29209543568446e-08 up 8115 M367T469 366.904679142337 366.901892221617 366.907046541933 469.404 460.244 483.473 17 16 2499 10113.9396774193 1770.62133949681 790.963000488281 5788.5857142857 7098.10263157897 8064.97847619048 10243.73385 15077.277 10580.4436666667 9686.304 13352.0681481482 6339.01904761906 1343.04696655273 1070.73155555556 549.908644903274 277.679701371626 1712.81762695312 3465.80828125 450.499625069754 774.141732788086 3196.28272727272 7770.89142857145 2719.97333526611 2506.7086537679 1343.45185185185 1113.75818181818 [M+H]+ 365.901 37 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M367T477 12.6195287063219 5.84893068258917e-07 0.00216450216450216 1.96257378132149e-05 0.00565386624040257 1 1 1 1.47200309036239 Sc:Vv 0.322083146208481 0.172945584589696 up 8118 M367T477 366.998754126896 366.997814026097 366.999903272795 476.772 456.664 485.378 26 22 9641 5250.9247826087 4277.54927062988 2953.86861572266 7723.37557894737 6232.43671428571 9812.51333333334 32255.1130909091 40003.2659090909 53247.7605454546 40389.9672857143 55358.24 54897.8194285712 68593.124181818 23174.7139142857 5899.98200000001 3894.94674682617 3542.948097229 6786.99803333333 2038.11461538462 7688.68195652175 104732.417447368 143479.19852459 44347.7274230771 56408.1430344827 34973.7091666667 62495.4915555554 [M+3Na-2H]+ 300.048 [M+2Na-H]+ 322.038 120 5 96 TRUE FALSE 1 score{0.8673}adduct{(M-H+2K)+}name{(+)-Catechin}labid{n01331} 0 1 1 (+)-Catechin HMDB02780 Phenylpropanoids and polyketides C06562 154-23-4 9064 0 - - 0 - -
M368T236 4.55671697135673 6.00794659694285e-10 0.00216450216450216 3.36359181620272e-07 0.00565386624040257 1 1 1 1.17766834956242 Sc:Vv 0.139638019610649 0.098345235280168 up 8158 M368T236 368.102207772486 368.100917253184 368.103458541232 235.8445 233.636 241.29 14 14 4227 4444.7124871148 3548.09290568034 3931.59332392766 5034.50889260428 4600.86323348336 4137.55141540527 9357.09840909091 9938.035125 12141.398625 12441.0953333333 11974.1631428571 14024.5669565217 11335.5736097561 12193.914 2829.80576578776 3519.11240577698 4256.85919189453 2819.61505259638 1857.05396237581 4333.91231478178 29757.312 24292.863030303 20732.1035333333 28681.5242666667 27431.3390322581 23977.961 [658][M+1]+ 39 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 Loracarbef;MK-129;Omeprazole;Isofenphos;Sulfometuron C08109;C11034;C07324;C11002;C18895
M368T302 0.0320728522054258 2.41888540664175e-05 0.00216450216450216 0.000219944591847541 0.00565386624040257 1 1 1 1.84712783107939 Sc:Vv 0.508604838287253 0.137093174572417 down 8153 M368T302 368.028434774919 368.026856591403 368.037274723653 301.938 297.952 319.579 23 18 41061 303238.805090908 51996.2084285716 205368.96512 44371.9445 93072.4404761905 30711.7056666667 28286.9515238095 24636.9362692308 21378.0154285714 12530.73046875 5244.90564705883 13115.05645 18350.7932307692 5733.96952165876 13595.1482631579 13791.3538909912 14502.9812857142 10834.5398823529 31637.7006428572 39382.8249999999 12659.7708666667 6114.11718428762 4779.40768432617 13972.7075837788 3176.62073516846 9968.24292755127 [M+K]+ 329.063 17 6 175 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M368T362 13.67492851122 3.05140559459432e-07 0.00216450216450216 1.23708191640156e-05 0.00565386624040257 1 1 1 1.62102810100948 Sc:Vv 0.0797076078251509 0.0761922940275549 up 8159 M368T362 368.102993926892 368.102213284588 368.112172528704 362.132 352.171 373.532 29 23 115479 16850.6415 15528.2816666667 39891.2 13354.4597441861 14233.7966470588 16056.8639999999 119779.715368421 142966.056 135619.569 114301.403333334 122477.904210526 118877.835 129704.121111111 111393.118421053 38607.6252333333 21768.54844 17348.5722857143 20495.7397974918 9780.72404239052 16864.5155995687 223564.351923077 258012.877727273 350277.729473684 241651.411363636 509721.047884615 381314.616499999 [659][M+1]+ 51 3 36 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 6 Loracarbef;MK-129;Omeprazole;Isofenphos;Paroxetine;Sulfometuron C08109;C11034;C07324;C11002;C07415;C18895
M368T376 0.132650342515209 0.000401825260906334 0.00216450216450216 0.00164322072781766 0.00565386624040257 1 1 1 1.39506358103337 Sc:Vv 0.135704255218835 0.11413272498445 down 8152 M368T376 368.013589206617 368.008992190046 368.015436289977 375.83 365.541 377.754 26 24 21077 32312.7329411766 20306.5263157895 16012.8702 85687.2510000001 73388.3457142858 63127.921111111 22475.6 29086.834 25939.9653999999 28582.6617272727 33661.44375 32565.925 26316.9000000001 28029.1857096775 18581.9053170732 19006.2782608696 11413.2030952381 14895.532 22741.553 11700.2823529412 6898.36 10280.0044444444 3657.563125 9114.31594267345 10764.7318333333 8402.57103424072 [M+K]+ 329.051 3 2 21 TRUE FALSE 0 0 1 0 - - - - - - 2 adenosine 2',3'-cyclic monophosphate;cyclic-AMP CPD-3707;CAMP 4 Mecarbam;3',5'-Cyclic;2',3'-Cyclic;3',5'-Cyclic C18661;C00575;C02353;C02507
M368T38 10.7813141962557 1.42848072098561e-05 0.00216450216450216 0.000157486284743388 0.00565386624040257 1 1 1 1.54928524024092 Sc:Vv 0.237326296681436 0.168729491905934 up 8161 M368T38 368.123544163277 368.113166780409 368.126104950648 37.906 28.132 42.696 16 14 7024 1512.26228713989 895.88081741333 1373.96 664.19509090909 1606.42489051819 1623.61569213867 2630.98125 2357.5475 2868.24292857143 2249.43466666667 2630.55021052631 2449.69595238095 2749.17125701904 1044.8784 1776.45416666667 2992.68328145345 2436.36572265625 1174.02267592294 1022.84976196289 805.026705060686 12712.392 9336.29126315789 21567.63 4812.26466369629 13876.8910243902 7385.05821462778 [M+K]+ 329.167 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M368T434 3.15694873476395 0.0109992235627184 0.0151515151515152 0.0225292458931847 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.10734358338463 Sc:Vv 0.714077807899164 9.3584957052095e-08 up 8166 M368T434 368.154338429876 368.143056331499 368.15708121154 434.469 408.978 441.312 22 19 4443 3219.22542857143 11130.7430114746 7755.24959999999 9820.53835999998 5481.45818181819 3247.96879999999 2750.07709090911 7034.04255319149 14986.2168493652 3277.98069230769 3163.56333333332 13041.5738983154 3338.00444444444 13989.8283729553 10160.8796926645 8190.14831542969 7766.11000000002 2545.26666666667 4248.85052941175 7158.91211538461 20475.32978 15327.1944085984 12560.06 24358.2894545455 21806.41375 22839.2444444445 [M+Na]+ 345.171 [M+H]+ 367.14 7 1 36 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Pefurazoate;Metipranolol;Flumetover C18480;C13591;C10939
M368T478 12.5725949298628 0.000119630387366509 0.00216450216450216 0.000671999266253247 0.00565386624040257 1 1 1 1.32744812720549 Sc:Vv 0.569444278622657 0.0672467483380195 up 8150 M368T478 367.998787812604 367.99551719168 368.00105146889 477.993 474.541 488.045 17 17 4801 6457.92182837592 1725.375 3504.77456834581 3803.70064516129 7005.23861258371 6071.62499999998 16274.4272222222 25095.0959677419 34286.145761194 25269.2351489361 27935.87475 57259.264 67861.8734177215 15172.4033333333 6551.52826710236 3835.35613250732 2588.15961248224 2649.317 3384.50468926681 5788.91193590666 71029.8798 48428.6447931035 49808.1235758464 31618.6887826087 58797.8835294118 107987.43924 [M+Na]+ 345.01 120 1 22 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 8-Bromoadenosine C11266
M369T248 53.6325561076421 0.000267750866166682 0.00216450216450216 0.00121495443208092 0.00565386624040257 1 1 1 1.80186845762745 Sc:Vv 0.729503978887786 0.299064808627002 up 8192 M369T248 369.114783496856 369.11349262464 369.124598771296 247.571 240.211 261.787 31 18 55273 7575.65916891659 1792.714 4970.8083114624 1345.3825 6104.81064705882 8265.23668212891 27123.6857777778 47731.8162857144 43957.6028 47668.6285625 46856.1119999999 170654.535 59707.9140000002 50633.5150588236 5994.38718795776 6563.45495605469 7291.55593490601 1790.71199999998 5890.40982971191 5705.60238361359 54887.0364705881 41331.0761538462 481616.2368 106653.056 368298.216666666 405562.878125 94 18 70 TRUE FALSE 0 0 1 0 - - - - - - 2 indolylmethyl-desulfoglucosinolate;O-feruloylquinate CPD-1862;CPD-416 5 (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine;Indolylmethyl-desulfoglucosinolate;5-O-Feruloylquinic;Aucubin;Deutzioside C01314;C16517;C02572;C09771;C11671
M369T260 8.04563615453027 0.0265514120173152 0.0411255411255411 0.0473694918190553 0.0676525796856005 0.861111111111111 0.5 1 1.03363226952054 Sc:Vv 0.514001323090886 0.208437080803428 up 8198 M369T260 369.150991271593 369.147666997735 369.157242288282 260.377 248.931 280.327 14 13 24427 5721.1008 8861.84750976562 11724.856 5881.61666666666 6588.86613333333 11398.6858258929 27229.5789333333 15355.5831 16799.6863891602 6867.60000000001 13266.3346633911 18566.5397382464 17781.2388676235 1751.544 7553.97648387096 9012.63836451939 7194.02157156808 8789.83865356445 2703.99094117648 7108.16267089844 30312.3821228027 6660.99692307693 25438.8906666668 20619.2862173913 68595.164475441 38088.0730000001 [M+H-H20]+ 386.163 42 4 93 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Cyhexatin C11093
M369T276 0.172076645486017 0.000176522631603772 0.00216450216450216 0.000894651427225733 0.00565386624040257 1 1 1 1.37490129956187 Sc:Vv 0.630989794411861 0.19804006642457 down 8185 M369T276 369.070396532005 369.066845776868 369.075176106644 275.93 256.662 279.026 26 23 10594 20169.5 13121.1495 18747.5786666667 26313.1288888889 30967.3600000001 42434.7255194805 49563.6979012345 23023.1923043478 26916.1527617081 9695.07277777779 7174.05149999998 11634.2452631579 24188.6883846154 15314.6583333334 27324.7774909091 14381.653 18568.4826122449 19417.1657142857 27993.9113114754 28854.4649047618 11030.7169655172 43836.3323249817 16818.4155714286 11930.5684615384 19783.9526464844 6636.70384615388 [M+H-H20]+ 386.078 45 2 247 TRUE FALSE 0 0 1 0 - - - - - - 1 (7R)-7-(4-carboxybutanamido)cephalosporanate CPD-7270 1 (7R)-7-(4-Carboxybutanamido)cephalosporanate C15666
M369T31 303.769626093771 1.25972301164066e-07 0.00216450216450216 7.84050512526957e-06 0.00565386624040257 1 1 1 2.31415546957379 Sc:Vv 0.088205236224953 1.70795969524111e-08 up 8200 M369T31 369.168665174817 369.16530366198 369.171342565685 31.4785 29.834 53.538 20 18 353435 1023.77 1917.075299263 3761.648 2605.24296839097 2783.20365428925 2958.71399195054 337779.713684211 316711.584 287857.917631579 345452.631578947 361218.505263158 318867.299444444 363259.974 358867.701052632 4886.07265319824 3118.316071903 4896.02454545455 4805.46300551471 3585.05265963078 3612.04105263158 435809.4 386008.990526316 1948726.185 827585.80905 1444383.82380952 1295248.4275 2 11 1291 TRUE FALSE 0 0 1 0 - - - - - - 5 methyl gibberellin A20;gibberellin A44 (closed lactone form);methyl gibberellin A4;gibberellin A37 (closed lactone form);gibberellin A24 CPD-12333;CPD-638;CPD-12332;CPD-6974;CPD1F-120 7 4,4-Bis[4-(acetyloxy)phenyl]3-hexanone;Microhelenin;Nobilin;Gibberellin;Gibberellin;Gibberellin;Methyl C15145;C09509;C09518;C11861;C12308;C14161;C20633
M369T310 8.08247715669948 0.00024143842844635 0.00216450216450216 0.00112687241097409 0.00565386624040257 1 1 1 1.37511915395204 Sc:Vv 0.433592385476872 4.37228251360686e-08 up 8188 M369T310 369.10507614615 369.098205485376 369.10929570015 309.84 307.061 320.896 15 15 11961 3379.60800000003 10570.704375 29003.6708002505 31266.89453125 8360.60899999999 23865.6897290039 16505.0215555555 27367.98898 24528.5376585366 16866.0785714285 26865.7263243243 16882.3556 7023.9371 36525.0460961914 7371.77294444442 36901.0173823039 8394.76894736843 29660.4495849609 25240.8859291077 5866.0042 77669.4934042553 45779.5653515625 58038.1642964681 37042.5878000002 56764.7769311523 44517.2565659743 105 9 119 TRUE TRUE 0 0 1 0 - - - - - - 2 miraxanthin V;N-P-tosyl-L-phenylalanyl chloromethyl ketone CPD-8659;CPD-6301 7 Nifedipine;Miraxanthin-V;17alpha-Chloroethynylestradiol;Pyributicarb;Tos-Phe-CH2Cl;Musca-aurin-I;Pretetramid C07266;C08557;C15073;C18422;C02088;C08559;C18295
M369T317 0.243395962398263 0.00499910797126897 0.00432900432900433 0.0117690253140187 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.19832141774036 Sc:Vv 0.486273792130614 0.0698208232795038 down 8181 M369T317 369.048651979154 369.041005249385 369.049424198215 317.376 309.831 321.616 25 25 53338 94287.7288888888 145012.481052632 120817.793314286 117015.004166666 173912.599302325 103098.239066667 186452.379473684 179627.146736842 127202.693052631 71947.3518947369 72551.4836666665 152627.61744 137367.6955 18396.6266666668 146101.68 148182.7923 205264.893263157 75771.1199999999 62857.0599999999 76335.7 123258.414 44025.6037272726 39739.8960860403 20302.9674074074 2666.98820000001 7918.78888888891 [662][M]+ 25 9 355 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M369T362 8.74083147657194 8.5449708072261e-06 0.00216450216450216 0.000112753335331714 0.00565386624040257 1 1 1 1.46961722756516 Sc:Vv 0.0995680707217959 0.0725271425893944 up 8187 M369T362 369.098681125359 369.09716602046 369.102381240628 361.599 355.327 366.665 25 24 55968 20944.1822608696 8525.39071428571 32161.4130434783 19226.7090322581 9244.8945 20480.9114464286 83733.7376363637 85451.5997500001 93475.3236176471 71461.8473684207 78723.4579999999 74130.9726315788 70875.5039473685 70123.9010000002 23497.3974242424 14219.2422881356 12876.7292156863 23237.03093819 10578.1363586426 12996.63995 132644.421 152594.059545455 204995.0215 137885.609090909 302347.929764705 221696.0815 [659][M+2]+ 51 3 247 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 6 Velloquercetin;PD116740;Deoxynogalonate;(1'S,5'S)-Averufin;Gambirtannine;17alpha-Chloroethynylestradiol C10194;C12401;C18629;C20574;C17533;C15073
M369T383 5.19493513060909 0.000776769482485986 0.00216450216450216 0.00273495352509313 0.00565386624040257 1 1 1 1.31120786200382 Sc:Vv 0.337882187068954 2.30170512162194e-07 up 8201 M369T383 369.188397406255 369.17821693274 369.191718632709 382.5865 372.908 400.785 18 16 1709 9704.71824101039 6233.86727294922 7559.59515380859 10436.3005523682 2367.54000000001 2612.422 8772.325375 9711.86271186442 7413.70233333334 6791.30717391305 12392.4114285714 14546.5537501744 6038.21500000001 6537.41550000001 5560.47555555555 10137.20552 9140.74408176967 7299.66813712285 7830.5270690918 9675.01493256668 8715.73424999998 9707.91193333333 11522.462739726 10312.3277509136 18132.8844444444 6549.05384615383 [M+K]+ 330.226 23 1 17 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M369T39 12.0571702042102 1.96692752885676e-07 0.00216450216450216 9.99781065690875e-06 0.00565386624040257 1 1 1 1.5422787383126 Sc:Vv 0.299534049129512 0.272736782306301 up 8194 M369T39 369.132698512414 369.128427554869 369.135711717502 39.088 28.712 42.666 32 25 28966 12028.1052631579 8111.2375625 11315.6104 12495.2995652174 8669.7105 8329.51625 24606.5493333333 64757.1037777778 58870.405 39844.5633333333 57281.8204878049 42211.6923529412 39032.91 35326.3569230769 8134.7175 9751.49275609756 17674.7054 3978.604 3509.82398364418 10156.6095238095 117884.881875 102941.73525 192533.328981481 108919.984117647 162564.6624 165701.854093023 [663][M]+ 8 5 448 TRUE TRUE 0 0 1 0 - - - - - - 10 curcumin;gibberellin A6;gibberellin A29-catabolite;gibberellin A3;gibberellin A34-catabolite;picrocrocin;(R)-reticuline;(S)-reticuline;salutaridinol;(S)-norlaudanine CPD-6602;CPD-15218;CPD-251;GIBBERELLIN;CPD-632;CPD-8668;R-RETICULINE;S-RETICULINE;SALUTARIDINOL;CPD-15801 22 7-O-Methylluteone;Curcumin;Morelensin;8-(1,1-DMA)kaempferide;Gibberellin;Antheridic;Hallactone;Ponalactone;Strigol;Cynaropicrin;Molephantin;Saupirin;Gibberellin;Gibberellin;Gibberellin;8-Epiiridodial;Iridodial;Picrocrocin;Schizonepetoside;Schizonepetoside;Schizonepetoside;Schizonepetoside C07290;C10443;C10551;C11580;C01699;C09062;C09104;C09174;C09190;C09385;C09512;C09547;C11855;C11856;C11869;C11656;C11670;C17055;C17634;C17635;C17636;C17637
M369T417 0.173338026093989 0.00078525628729869 0.00216450216450216 0.00275919251935765 0.00565386624040257 1 1 1 1.34483987069484 Sc:Vv 0.403982048534435 9.7718015304157e-07 down 8178 M369T417 369.033197560276 369.032082755908 369.034773286417 417.315 415.26 420.698 21 21 4443 18752.7566666667 19206.3151428572 7776.57473684211 23800.2844444444 20553.8229166667 13730.6933333333 18507.7784210526 21268.2402307692 12712.0151363636 15364.1381142857 12021.2571428571 12554.4421818182 14967.2982727273 2038.14545454547 17337.1795 33769.708097561 29688.4967045454 27686.2294468085 21703.6534210526 39592.0162871287 3050.18249999998 1856.36542663574 1106.14404296875 2964.25827365451 3121.01674107143 2597.10167149135 14 3 19 TRUE TRUE 0 0 1 0 - - - - - - 1 orotidine 5'-phosphate OROTIDINE-5-PHOSPHATE 3 Fentin;Orotidine;Penicillin C18729;C01103;C17405
M369T46 6.12080899765092 0.0117646173395945 0.025974025974026 0.0237902659204701 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.07706717398718 Sc:Vv 0.252399729553328 6.42821805838493e-08 up 8197 M369T46 369.151624650316 369.149502371536 369.154178225194 45.652 38.428 60.697 14 14 26538 5335.53973795573 10749.4166056315 4525.42076826096 4800.21228880041 4659.03626666667 6313.37968265309 19027.4528 22601.0646666667 14988.6452925833 22500.9704705882 22699.3627647059 9187.99023529412 20819.826 21806.967 6578.83818181818 4438.51412137349 1597.48571428571 13037.7415333333 2060.6945 7425.03479362937 55135.3926339991 12019.455 155782.290271086 41738.8732631579 123980.641928056 128933.247835432 79 12 1106 TRUE TRUE 0 0 1 0 - - - - - - 2 N-acetyl-7-O-acetylneuraminate;N-acetyl-9-O-acetylneuraminate CPD-1803;N-ACETYL-9-O-ACETYLNEURAMINATE 5 U50488;N-Acetyl-4-O-acetylneuraminate;N-Acetyl-7-O-acetylneuraminate;N-Acetyl-9-O-acetylneuraminate;N-Acetyldemethylphosphinothricin C11796;C04015;C04016;C04017;C17950
M369T478 5.75025167836261 3.17702501370385e-05 0.00216450216450216 0.000271455545683984 0.00565386624040257 1 1 1 1.14174198709926 Sc:Vv 0.39771422283319 3.60401577981121e-08 up 8177 M369T478 368.996484891978 368.994548368335 369.001916873146 477.894 472.936 486.123 15 15 4177 3119.17253846153 2520.34764404297 2844.18082784017 5391.62308333333 6206.71367620653 6421.62042643229 14210.5149677419 19879.5794594595 16318.7713636363 23779.1632941176 21543.83 25249.488 36087.5083947368 8769.82111111113 6117.3486180161 3898.97257777623 3173.35623822893 2095.72114285714 2929.7131061554 6225.72953033447 42729.4941081082 38178.8591538461 25194.4686333334 50087.6235170718 23883.1873529412 34366.3177272727 120 1 68 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 Fenarimol;Triarimol;Malathion;3',5'-Cyclic C11226;C18932;C07497;C00943
M369T509 19.3749038880292 6.23318322334157e-07 0.00216450216450216 2.05276008842652e-05 0.00565386624040257 1 1 1 1.79970847628236 Sc:Vv 0.397337843878421 2.94111973934717e-08 up 8175 M369T509 368.984404391915 368.975257445148 368.987374776469 509.0765 497.646 514.467 26 25 8991 2788.7167 4098.07499999996 2825.84091796875 2236.98090000001 2589.19733333334 4331.04749999999 7656.49300000003 31319.9087727273 32513.1724761905 28373.04 28567.4853888888 17539.0559130435 13844.3953846154 29465.5488947369 3351.57142857143 4492.29099999998 4776.11387500003 3821.22000000004 2762.80549999995 3087.03629032258 42857.122857143 60782.4893793102 34521.6000000001 138308.107808989 50336.8742857142 55638.1374468085 [M+H-H20]+ 385.991 [M+H-H20]+ 385.991 90 5 74 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Triphenyltin;Triphenyltin C14413;C14413
M370T242 10.1297566325129 7.78710830240049e-05 0.00216450216450216 0.000493886767891833 0.00565386624040257 1 1 1 1.44281169774816 Sc:Vv 0.144999755274949 0.130230919787297 up 8216 M370T242 370.118269075563 370.108914278488 370.120874169845 242.056 240.211 262.572 19 16 10828 5166.68485005697 2791.26213500977 3769.40300982931 5799.69024658203 4517.05268181819 5472.66127522786 20683.1746315789 28827.894117647 19869.89175 24718.98 23858.5734 23511.9755 18059.0585263158 20513.4886315789 3686.22144872492 4260.97692871094 5260.69097739772 2803.97039794922 2081.11164705882 5653.85742585555 33323.7692307692 21700.1933333333 84951.2147368421 42160.2553157894 65106.9516666666 78047.1670909091 [M+H]+ 369.119 65 2 48 TRUE TRUE 0 0 1 0 - - - - - - 1 6-hydroxyprotopine 6-HYDROXYPROTOPINE 2 6-Hydroxyprotopine;Corpaine C05190;C09393
M370T317 0.294766340097773 0.00210809628135717 0.00216450216450216 0.0059564739197107 0.00565386624040257 1 1 1 1.14107776714694 Sc:Vv 0.241857963838644 0.0917365379859128 down 8211 M370T317 370.052797703352 370.050718396741 370.06084684342 317.069 308.803 319.621 22 22 9720 41524.1350588235 25532.4120930233 21984.7419825963 25742.151 33060.0750000001 27228.0007142857 36011.5606451613 28223.1727058824 25986.6670666667 15587.4391818182 19619.4510612488 26953.3013333334 25708.1553846152 19303.1234090909 27605.169 24947.2790000001 39721.4730000001 20597.953 8833.37411764707 34561.4132325582 17456.9422222223 12475.6347727272 3731.72892857144 6431.57894736842 13948.48985672 16858.8928432465 [662][M+1]+ 25 16 408 TRUE TRUE 0 0 1 0 - - - - - - 7 2-hydroxy-dAMP;AMP;2'-deoxyguanosine 3'-monophosphate;adenosine 2'-monophosphate;vidarabine phosphate;dGMP;adenosine 3'-monophosphate CPD-13852;AMP;CPD-15390;CPD-3705;CPD0-1139;DGMP;CPD-3706 6 AMP;dGMP;Adenosine;3'-AMP;7-alpha-D-Ribosyladenine;2-Hydroxy-dAMP C00020;C00362;C00946;C01367;C04378;C19970
M370T318 5.14262103733209 0.00859698723004608 0.00865800865800866 0.0183372240318672 0.0176845392272772 0.944444444444444 0.75 1 1.11064476964391 Sc:Vv 0.510585336163299 0.0914453109946214 up 8220 M370T318 370.207912916544 370.206951121017 370.2086824956 318.301 315.232 320.645 26 26 90259 17571.0366666666 47663.0242105263 47442.2725 52153.6630588237 24062.7583333334 24479.0427499999 26325.4410714285 33271.6476923077 78421.1145882354 100227.526736842 114309.25 48531.2985263158 40774.7977777777 87992.7532105264 30614.4012499999 24635.3684999999 63162.6600000002 24329.5707692308 11170.236 44556.129090909 102981.59625 350830.774210527 27398.2888888888 148145.642705883 102340.88117647 110815.36375 [666][M]+ [M+Na]+ 347.215 25 6 352 TRUE FALSE 0 0 1 0 - - - - - - 1 senecionine N-oxide CPD-8987 0 - -
M370T32 130.60691163599 1.09489238971127e-07 0.00216450216450216 7.15147212546413e-06 0.00565386624040257 1 1 1 2.09226373642958 Sc:Vv 0.098961307315954 2.3125117447909e-08 up 8219 M370T32 370.174495810981 370.171199184072 370.175643463748 31.5035 30.444 40.83 16 16 159408 2666.91198134422 1388.93912601471 2094.03775757238 2218.28292238712 4486.4959602356 1256.5746421814 148501.803722222 122426.049277778 131103.545166667 149240.673684211 154043.621052632 147886.964210526 151127.545333333 160736.623894737 4812.40018001356 477.708 2320.29142857143 2936.03282976151 5069.82308721542 2122.70494222641 186694.066666667 163774.844210526 693581.663 319013.338578947 514407.236 524363.591052631 [665][M]+ [M+K]+ 331.208 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 feruloylserotonin CPD-8935 2 Epanolol;Estra-1,3,5(10)-triene-3,17beta-diol C11773;C15424
M370T39 16.0022358317553 3.05374923230496e-06 0.00216450216450216 5.86649178500154e-05 0.00565386624040257 1 1 1 1.66582329324096 Sc:Vv 0.349730565379624 4.18787335575995e-08 up 8218 M370T39 370.137200322732 370.133435140997 370.141719292541 38.676 30.051 43.209 29 22 15862 5464.18493127823 2841.48921875 4799.13818181818 2988.804 4098.50445404053 2627.08571428571 8528.07735294117 9013.3906 13029.1842307692 10386.5738421053 11048.2588235294 21267.5280851064 10631.2117647059 10378.944 2538.125 2580.34079742432 7675.91157894737 3803.84470588235 2163.38604044914 2687.7 23728.989375 27005.2616 28405.6571428571 41115.9713043478 69638.7588372093 72073.126125 [663][M+1]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 6-(methylthio)hexyldesulfoglucosinolate CPDQT-417 2 Fleroxacin;Hexythiazox C13179;C18467
M371T193_2 5.19016230977907 9.12136350121546e-06 0.00216450216450216 0.000117587577504156 0.00565386624040257 1 1 1 1.1472402619272 Sc:Vv 0.436768501213922 2.15614447245929e-08 up 8248 M371T193_2 371.166789648013 371.165726604981 371.167639938671 193.201 177.206 198.568 17 13 13696 10873.7292826885 10129.6516456604 10853.6311764187 10408.1610717773 10153.5935097971 9746.7313960906 126402.291096774 53362.8960869565 43581.6177777778 43110.0384166667 40308.0890952381 74286.0980909091 76964.575368947 99569.9031166667 26798.0149398312 11433.7111648033 10056.0105570475 10264.4880854289 9428.0859375 12331.0072316488 93615.260625 91230.8609032258 185484.395786885 126173.923826087 74411.7132999999 158209.137 76 11 69 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Schizonepetoside C17638
M371T260 11.6319129295441 3.47521174076802e-05 0.00216450216450216 0.000287935619705494 0.00565386624040257 1 1 1 1.52496845056253 Sc:Vv 0.474704145591582 0.154572432850088 up 8247 M371T260 371.166831587404 371.159799615855 371.169068446674 260.415 248.284 263.939 15 15 15647 5844.09908608829 7571.72106742859 5803.718542099 5346.35950946808 4708.23582458496 6104.24393920898 3050.67214285713 22870.78875 29934.9144 13577.4519563563 19962.8470588236 20855.7353333333 19255.3998727798 10055.554561615 5448.21851851852 7975.90898513794 11468.4606896552 2621.73545454545 1793.448 8826.75016666668 43976.9615999999 110619.015714286 74601.6085999998 22764.9681610107 53544.2880000001 64191.6922631581 42 6 221 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Schizonepetoside C17638
M371T278 0.0726813887925223 0.000451035749225099 0.00216450216450216 0.00179453522709004 0.00565386624040257 1 1 1 1.79201599138815 Sc:Vv 0.378521786716462 9.50711694443439e-08 down 8233 M371T278 371.027581830723 371.023641926241 371.03186338141 277.657 260.513 279.957 15 14 3076 15678.3774736842 5675.14627075195 6060.93656616211 6281.72299999997 5797.33200000001 11714.92 7087.31833333333 2634.106 3382.50668504503 4625.2581818182 3389.81962962963 4045.80423177083 6107.32720184326 2424.53633333332 8125.38276923079 4372.24133333334 6423.97131818182 7948.4176940918 4400.97761538461 6441.49999999998 1731.56427383423 798.823364257813 181.088195800781 2822.75305497019 0 789.78218347886 [M+H]+ 370.017 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Transfluthrin C13410
M371T317 0.217124216377044 0.00105333354468821 0.00216450216450216 0.00344397575624841 0.00565386624040257 1 1 1 1.25986276931315 Sc:Vv 0.265684197156223 0.180750055729049 down 8241 M371T317 371.101457648867 371.09907125673 371.102973428051 317.303 296.725 322.787 29 22 26415 82133.7944444445 170276.743333333 140505.457894737 75573.0733333332 94004.7489473684 130603.729342105 112169.945454545 63185.4552000001 86395.0160333335 45178.2301764705 67306.3597741936 95236.40064 91420.7392857143 66214.4922969423 63654.4019655174 61547.3755555556 93366.6171875 128851.236111111 58622.032 76463.9979230769 45405.0684999999 27515.6848421053 36870.6461286874 41098.4191058124 66646.9364855536 9148.09076923078 [670][M]2+ 25 2 378 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M371T318 7.70898455689188 0.00346339334507359 0.00216450216450216 0.00877756317267304 0.00565386624040257 1 1 1 1.28319742953103 Sc:Vv 0.585092581095232 9.83123978965655e-08 up 8252 M371T318 371.21046735186 371.208990070938 371.211810141592 318.153 314.592 320.236 23 23 20088 4194.51818847656 8666.7288888889 6095.70599999997 10405.7928 3653.77833333333 4034.65454545455 3503.68139999999 7955.85933333333 16981.8732 18788.1246 22325.8783333333 7378.98599999996 5243.44355555551 17585.9249999999 4776.28312499999 5919.07679999997 13903.8900000001 6144.81277743253 3792.96402254972 10318.3116666667 21456.0258125 70007.961764706 5426.92544444449 35090.7200000001 19542.0314285714 24291.3731428571 [666][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fortimicin C17972
M371T324 0.30711867593667 0.000372027755708427 0.00216450216450216 0.00155545175101849 0.00565386624040257 1 1 1 1.09238784086991 Sc:Vv 0.121329531104172 1.42527357352728e-08 down 8235 M371T324 371.04950657308 371.048075713471 371.050872069815 323.637 319.192 327.225 25 25 35567 80415.4870588236 72450.0544444445 129387.669333333 83188.334875 49682.05 83127.395 65205.0824615386 63244.2681818178 62923.7118461537 73594.0799999999 63059.5519999999 49926.8064516129 72404.4855555556 55064.6219999999 64181.1744444446 52295.1811764704 50036.9216666665 57882.5516666665 18223.1658888889 89549.1274999999 64690.7162666668 36514.1249655173 41433.8216666668 22211.4802246094 72864.7507608696 46610.3901785715 [669][M]+ [M+Na]+ 348.053 93 1 53 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Vat;Sulochrin C19545;C00495
M371T353 0.26469513771683 0.000430425787343897 0.00216450216450216 0.0017324601101685 0.00565386624040257 1 1 1 1.16838511575032 Sc:Vv 0.0925975387982212 0.0408092072317082 down 8234 M371T353 371.049789607211 371.038798005144 371.051990744082 353.4565 341.945 356.117 24 24 10479 41680.9074 39481.1740000001 48239.1233333334 29748.146 42646.4101499999 32329.2800000001 21241.5831578947 25364.7138461538 25558.8985263157 23944.6263157895 26712.4485416667 24014.3883214286 21446.3905 21273.2087931034 29181.25 13553.904 35924.1775749999 24263.0615999999 5673.7824 40399.6263 16784.6600633704 4907.79483870968 17183.1589992357 8897.60690909091 10044.303 9052.11374999998 [668][M]+ 49 6 21 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Vat;Sulochrin C19545;C00495
M371T40 159.158431638735 0.000154890442465807 0.00216450216450216 0.000815515867474472 0.00565386624040257 1 1 1 2.19702781519257 Sc:Vv 0.800565736865713 2.06557262926921e-08 up 8244 M371T40 371.14821046731 371.146235968438 371.149618550651 40.216 28.674 54.19 34 26 1537641 21373.396875 10945.0814285714 35879.1918888889 24155.9441428571 17421.1341176471 18811.0026 1018422.95833333 178007.0402 183105.17876 801379.161818182 776140.352222222 168008.268 154369.940869565 256664.241576923 64913.775030303 10673.536 257917.016152174 13709.43 4438.36937704918 53535.3242307692 169429.06065 3979356.98905263 5215402.64189474 770748.614103448 5008361.89944445 4506801.6031579 [M+K]+ 332.183 10 13 2218 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 (2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate C04655
M371T480_1 6.66639216162241 1.27623091134294e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 1.02204463068234 Sc:Vv 0.388671208804162 6.34331571432755e-09 up 8231 M371T480_1 370.989703276013 370.986882866754 370.991737311675 480.007 474.206 500.334 31 24 14228 11231.6275 13611.161262207 6044.98212890625 10961.0146428571 8985.86788235293 12399.6106666666 82556.9283181818 93212.4260769229 117306.403272727 125226.117333333 120767.252571429 158471.709846154 189472.37 44146.6584761904 11044.8366666667 2149.07395238096 1252.73664285715 11027.5172608696 6540.23511111112 7718.59028571428 159823.212692308 77976.0388888887 61572.7367916668 54442.1517096774 46761.9477272727 70116.8722413792 [667][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M371T480_2 8.47540213071555 0.00452534975081115 0.00216450216450216 0.0108713806743536 0.00565386624040257 1 1 1 1.29834640654755 Sc:Vv 0.380393893332962 0.0521255706385275 up 8257 M371T480_2 371.490431975036 371.487416685519 371.492114152446 479.505 472.936 503.302 27 22 8376 2361.03399999999 287.426032714844 635.57604276217 8340.35473913042 4389.28533333334 12404.744 45009.1216666667 61323.4770312499 67865.1649032258 60354.9485238095 69259.905 83333.7135483872 110226.425738095 26793.8691 7197.47430769229 536.406685965402 422.361905415853 3425.90769230771 1023.45413333333 2072.29850000001 82189.0500294117 47223.1547647058 33132.5949130435 29207.1696428571 30322.9028571428 42592.2269428571 [667][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M371T509_2 4.78936471806996 6.39461083296255e-06 0.00216450216450216 9.39767994539258e-05 0.00565386624040257 1 1 1 1.18727368237298 Sc:Vv 0.312724542134802 1.77006649756889e-08 up 8228 M371T509_2 370.962098607414 370.957480057636 370.965534347611 509.168 504.935 513.1 15 15 4443 2384.88731474035 2099.77239990234 1605.3468988592 2639.41986897786 3636.95679283142 3577.04280853271 7682.58333333338 18090.1000000001 19465.8254736841 16496.99 14099.7978947368 10963.5413157895 8867.38186035156 14160.63 1413.80727272727 1602.83764705882 2634.21507692308 2292.79715145335 2241.90424804687 2209.28644444442 11156.4430541992 17626.4308205128 13529.7052631579 9750.41017033504 19978.7268571428 21535.3461818182 90 2 92 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M371T517 0.0465862170106109 0.000350060078761161 0.00216450216450216 0.00148687006719471 0.00565386624040257 1 1 1 1.77073573180879 Sc:Vv 0.370418686049289 0.115162041860762 down 8251 M371T517 371.19939560591 371.194357196196 371.200259316362 516.891 509.1 531.823 32 21 54525 156319.562000001 160676.463819445 92717.4469655172 166905.476210525 334913.224239999 242504.407894738 51876.9791666667 112317.693130434 103046.511 121893.815827586 124403.701625 96916.7068636368 111429.325365854 197329.117028571 126919.097 106983.217391305 186290.98775 179246.24265625 173592.386785714 181054.063135135 17145.46170442 15873.1292087721 16936.4322010387 19344.5474853516 1247.63436 18207.5694016677 [671][M]+ [M+H]+ 370.193 151 19 381 TRUE FALSE 0 0 1 0 - - - - - - 3 bixin aldehyde;17-α-hydroxypregnenolone;4-pregnen-20,21-diol-3-one CPD-7968;CPD66-23;CPD-16843 22 Aspidodasycarpine;Lonicerin;Arotinoid;9-Fluoro-17beta-hydroxy-6alpha,17-dimethylandrost-4-ene-3,11-dione;21-Fluoro-11beta-hydroxypregn-4-ene-3,20-dione;9alpha-Fluoro-11beta-hydroxy-4-pregnene-3,20-dione;6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one;17alpha,20alpha-Dihydroxypregn-4-en-3-one;17alpha-Hydroxypregnenolone;21-Hydroxypregnenolone;16-alpha-Hydroxypregnenolone;Oxymetholone;Alphaxalone;11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one;11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one;11alpha-Hydroxy-5beta-pregnane-3,20-dione;12alpha-Hydroxy-5beta-pregnane-3,20-dione;11beta,17beta-Dihydroxy-4,17-dimethylandrost-4-en-3-one;17beta-Carbomethoxyandrost-5-en-3beta-ol;7alpha-Hydroxypregnenolone;5alpha-Dihydrodeoxycorticosterone;Melosatin C09039;C17557;C15634;C15091;C15098;C15312;C15414;C04518;C05138;C05485;C06390;C07393;C13803;C15011;C15022;C15355;C15384;C15401;C15405;C18038;C18040;C09221
M372T103 0.195690693780411 0.00442163002706892 0.00432900432900433 0.010681139146959 0.00981981553079373 0.972222222222222 0.874305555555556 1 1.17624598927019 Sc:Vv 0.463725022953036 0.287500561620648 down 8262 M372T103 372.017580376952 372.016576961534 372.018870807714 102.632 96.078 113.012 14 14 1770 22770.6812921348 6942.79058159722 15310.3575757576 8694.63487844756 8095.9518095238 3005.36136 9874.79285714286 7894.87294594595 6610.08562162162 11621.3189577465 4855.49777011214 5785.52384615385 4660.89535355568 1762.13125 3618.48812699318 3123.29999901267 5061.793 4277.95 24893.7393157895 5154.57855172414 272.784519195557 979.246058146159 3088.67170453753 634.040108420632 804.011998576503 1720.19920396805 [M+Na]+ 349.02 147 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fenthiaprop C19121
M372T145 5.93660519809896 0.000173611082150683 0.00216450216450216 0.000886298520558218 0.00565386624040257 1 1 1 1.32077495398079 Sc:Vv 0.161785964990852 0.0271055223751236 up 8274 M372T145 372.154365117592 372.147724356549 372.155881371381 144.95 126.273 157.879 23 20 7541 9687.42901611328 2753.40461538461 13934.6328 8115.33695652174 11485.6957692308 9583.20305841619 27403.6845 41893.5043902439 43877.4980294117 47021.0498717949 42172.594125 45180.0585 45670.0616190476 36506.31 13570.9005489349 8920.05394417899 25425.7835714285 4832.65047619048 6316.80824749286 18953.8419047619 93439.6726829268 93967.3106521739 56073.3965217391 74284.3640811318 55914.1143870967 62301.0331428571 [M+CH3CN+H]+ 330.115 22 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Halofenozide C18791
M372T30 133.171600107372 2.33469169996254e-11 0.00216450216450216 9.14965677215319e-08 0.00565386624040257 1 1 1 2.24593084738287 Sc:Vv 0.159063799518358 2.34935729684401e-08 up 8273 M372T30 372.151413938677 372.15079951043 372.153103800349 29.862 28.861 32.166 14 14 412131 8825.05028186125 6241.5706461668 7018.05633544922 6055.0671339035 6166.35032224655 8394.63718145034 262362.680842105 190284.420333333 146693.876166667 186936.295897436 213695.868974359 178460.663333333 201695.922888889 176625.155 9855.02125438891 8647.47647565954 8017.10014657413 6730.07164394154 6955.69603204727 6806.53427931842 864672.787777778 1007589.37957895 1477852.04169231 1153111.94947368 1274072.42111111 1218643.86315789 [M+2Na-H]+ 327.185 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sethoxydim C18539
M372T313 0.0968469130257005 6.69000861490734e-05 0.00216450216450216 0.000444081470650424 0.00565386624040257 1 1 1 1.61200275660064 Sc:Vv 0.5849932609379 0.245527391842178 down 8268 M372T313 372.092162472287 372.089693286126 372.101890717949 312.563 299.551 322.164 23 22 22380 82311.1632352941 51683.654 59507.31135 62677.4533333335 71228.5521864407 42521.2380000001 20700.3361764705 14899.8752 28223.7046875 36759.5533333332 35695.8378947369 34870.4842500001 57909.6534210526 83602.8037777778 52438.1237777777 47139.0634000001 18602.0914285714 32666.7052105263 109718.2419 49315.3411764707 24973.3102455139 17391.3273638557 14509.7549761604 4688.87479999996 19558.5421739131 18172.0002297794 [M+K]+ 333.137 38 1 271 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Acetylphenylalanine C11341
M372T32 3.65912747654691 0.00347057107822468 0.00216450216450216 0.00879006983340964 0.00565386624040257 1 1 1 1.06236059196085 Sc:Vv 0.193486388178062 0.175833746208303 up 8277 M372T32 372.184800459414 372.179962525728 372.187738827361 31.875 24.197 37.888 17 16 10251 6731.85657949033 4588.18342056274 6565.26496505737 5855.20598502781 4998.41090938023 1012.39728571428 13748.5987222222 15368.3368421053 15748.15345 10380.0907096774 19614.45 15179.7066296296 18796.4720526316 17124.7545 1829.24 7605.72941655698 12203.6639930062 4765.93279763927 6080.35489778933 6695.77032528753 17020.84448 28083.7991489362 19167.7938965517 41467.117 23857.2929411765 36666.8145405405 [665][M+2]+ 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M372T342 0.098276625970613 0.00358282609181227 0.00216450216450216 0.00900070221398224 0.00565386624040257 1 1 1 1.34468765216429 Sc:Vv 0.397063004952054 0.0972410270272555 down 8260 M372T342 371.975081904164 371.972145962695 371.977330096889 341.8685 327.48 346.303 16 15 7070 2174.90000000001 1001.20677693685 1843.65743679471 21067.6475625 6660.93116666671 4345.41800000001 2907.6 1172.84939999999 1218.48034667969 1397.86125183105 1421.15175 2629.22399999998 1631.575 1108.05911254883 684.053333333331 4329.30705882353 1787.21888888888 1753.16810302734 4040.8965 788.835000000001 356.782623291016 1135.28472727273 193.428094482422 126.237738715278 857.954986572266 378.211090087891 171 1 30 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M372T354 0.223095186407962 0.00353951993797836 0.00216450216450216 0.00892241335995103 0.00565386624040257 1 1 1 1.03910433802982 Sc:Vv 0.19949887748482 0.200910194574454 down 8265 M372T354 372.052214055414 372.047214499411 372.055104673778 354.3345 351.521 372.335 16 15 28931 13081.20205 10437.08 31458.6438947368 8797.79249999999 8556.61999999998 7228.20450000001 6611.25450000003 4431.07346666665 7091.64333724976 5851.87035942078 3677.34299999999 6294.3619047619 6285.86497395833 5876.78244628906 16743.8689473684 74029.5163750001 6398.92380981445 12864.2666666667 22287.3066666666 6312.62333333332 6332.45563964844 5598.15972222222 5050.67246627808 2399.69029998779 725.571 5433.25986328125 [668][M+1]+ 49 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sipatrigine C13852
M372T478_1 6.58953464122056 3.58328760094701e-05 0.00216450216450216 0.000294194918466019 0.00565386624040257 1 1 1 1.12403961780293 Sc:Vv 0.464072582032871 0.0410736206123549 up 8261 M372T478_1 371.989487360458 371.984784087002 371.995949670169 478.081 474.206 503.834 25 20 9930 6593.10749999999 8439.45686035156 3472.8238474528 7041.08723076924 12612.8315722656 11584.0309090909 40601.11 43506.6850526316 57526.0460800001 75353.5086206897 68301.2060689656 120554.571176471 93300.0624242426 28319.4146153846 10161.58 4702.37730351201 1721.61578947369 8839.24391999999 5294.94100247897 8210.22276423528 85185.2871764705 50989.060736842 39705.9707777778 33800.30664 26616.6775 38895.7236363636 [667][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M372T478_2 10.0593371835903 0.00137316694830047 0.00216450216450216 0.00424180867345472 0.00565386624040257 1 1 1 1.28343246471037 Sc:Vv 0.406888573574386 0.142619121971412 up 8282 M372T478_2 372.489993380676 372.486257525971 372.491719815657 477.57 474.436 490.007 21 19 3309 751.734185791016 129.684924316406 0 1219.97045454546 1497.09428571427 4282.44956207275 12201.4794482759 24801.94671875 26222.2104 18634.6814117647 25488.5052692308 34769.5033333334 37463.459 10671.7184 2720.15261538462 190.048746744792 159.530620374178 967.915767124721 602.339294117647 1215.64826086957 36259.6294590164 17891.9089411765 13524.3018181819 9842.24336842103 9616.33999999999 12986.5947619048 [667][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M372T516 0.0670108687813462 4.53916799328398e-05 0.00216450216450216 0.000343638107514744 0.00565386624040257 1 1 1 1.59343969859656 Sc:Vv 0.224971293215894 4.68747645862513e-07 down 8278 M372T516 372.201353186777 372.200032240505 372.202499207704 516.27 509.616 519.637 23 20 23580 49222.4160000003 55769.3944186046 27829.4719999999 61551.3060000002 54204.8225500001 128240.91 17314.6084782609 33826.722923077 37497.7324615384 37039.5084074076 40581.5083636364 35999.972148148 37946.5817142857 40143.7248000002 56060.7019642856 37698.642413793 65283.3361304348 61454.3481020408 59503.6736666668 61387.9077368421 6433.95726394653 4784.97239087976 4428.04451497396 5646.7050237241 4466.23134436974 6139.03930890119 [671][M+1]+ 151 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (S)-n-methylcanadine S-N-METHYLCANADINE 1 (S)-cis-N-Methylcanadine C02915
M372T86 0.197359131814931 0.00210200142031757 0.00432900432900433 0.00594353792656895 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.22213310298211 Sc:Vv 0.160191387356699 0.0940588166956024 down 8263 M372T86 372.018258088185 372.016124113138 372.020573602862 86.2525 77.959 91.53 14 14 1367 7114.70788985032 3842.935 4505.4626 3192.82242279053 6658.87248 2024.734 4596.15278947368 5280.36726027269 4608.84047619048 4757.88065795898 6038.79292105263 4734.78824 4686.47726923077 3235.9911409461 6727.92803846154 5660.701 6014.9325 3697.38 7393.39197265625 5317.34538461539 255.525016546249 796.76513671875 1991.61054510819 371.646705627441 371.93935879794 1447.62560403758 88 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one C14951
M373T161 0.189006129291714 0.000188494950028546 0.00216450216450216 0.000936910629107999 0.00565386624040257 1 1 1 1.36496646568599 Sc:Vv 0.310329793787448 0.114110152638666 down 8320 M373T161 373.294273971948 373.290393365458 373.299408891545 160.768 154.834 164.805 13 13 1071 3022.91672650505 3177.58127272727 1931.93003216912 2916.48999023438 3831.8865 2125.13478571429 2255.95630769231 3682.27084477743 2728.77092307693 2582.31912740072 1533.80355555555 1341.742 2242.0545 2954.78695933024 2664.46843308669 2795.2125 2413.02769230769 2392.02352941176 2193.83111111111 1778.08909933908 1534.86666666666 587.684124755859 1689.76105244954 918.157196044922 2971.55866666666 1524.28213500977 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1,2-dioctanoyl-3-methyl-1,2,3-butanetriol CPD0-1763 0 - -
M373T162 8.59446535948446 2.14349034505237e-05 0.00216450216450216 0.000203739846431483 0.00565386624040257 1 1 1 1.15764079936358 Sc:Vv 0.0877044532657528 0.053266979378605 up 8309 M373T162 373.182397153758 373.181011509302 373.186820745413 161.501 154.479 167.808 26 25 64544 59051.7451555556 26731.4268085106 17956.193 36077.8455172414 30612.6513142857 33230.8254634146 263882.737793103 303694.680325 251027.748566667 294375.75575 285098.308641026 317656.904307692 311594.033916667 258259.283689655 15335.0472203007 17466.0518857143 21095.199 6969.18750000001 5910.91650000001 9874.81716 265894.242493506 193360.991804878 209304.026142857 723469.376666667 338431.909565217 389119.396551724 [676][M]+ 33 7 248 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol;Fortimicin;Amodiaquine C14955;C17975;C07626
M373T176 30.9898158853245 7.06461320272273e-05 0.00216450216450216 0.000461436985691173 0.00565386624040257 1 1 1 1.74625441326213 Sc:Vv 0.125546045198337 0.0465604814659586 up 8307 M373T176 373.164006276653 373.160200708358 373.164490455592 176.286 175.305 179.483 14 14 81500 3511.423 8411.37737482244 16169.6149536133 10544.4503392759 8515.86590310802 9060.45413716634 75840.1699130434 82935.2002400001 96146.8890000001 83960.9765217391 92492.8993928572 80697.6984615384 73044.0594074074 64599.0782608695 7955.33531590512 9132.29200536555 7128.3076012021 7068.98699752144 3830.96632650624 8848.94135645816 87714.9414615384 90150.745882353 567986.180434783 168243.27922821 508564.003235294 293654.335333333 9 5 1133 TRUE FALSE 0 0 1 0 - - - - - - 4 arctigenin;tetrahydrocurcumin;isoarctigenin;16, 17-dihydro-16α, 17-dihydroxy gibberellin A9 CPD-17600;CPD-13315;CPD-17601;CPD-12362 6 Arctigenin;Fargesone;Kadsurin;Alatolide;Arctiopicrin;(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic C10545;C10563;C10640;C09290;C09297;C11568
M373T239 5.16706172069779 0.000192020717572601 0.00216450216450216 0.000951364339022785 0.00565386624040257 1 1 1 1.2719998857542 Sc:Vv 0.396839508289537 1.72985249310074e-08 up 8313 M373T239 373.203598552015 373.202511421907 373.204526692134 239.298 236.223 245.53 15 15 14842 11931.0704744779 9438.08767361111 2964.65894117647 14983.2474136353 11742.3214912415 10501.3377952576 19533.9 21167.4574090909 24412.04232 21628.3498333333 21734.3060454545 40820.7744 33715.8086363637 49080.7830882353 11789.7219708761 15257.0111999512 31505.118233817 10458.6142684273 6417.37654445482 17477.8429577167 55025.182962963 51721.73824 57825.9148148149 74841.8777499999 164624.376676471 131188.410483333 [M+Na]+ 350.214 124 2 122 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M373T30 124.564855138519 1.98950899532613e-08 0.00216450216450216 2.81208434918293e-06 0.00565386624040257 1 1 1 2.16956553494182 Sc:Vv 0.121649406347519 0.0403282905910329 up 8304 M373T30 373.127636034152 373.125861600851 373.131234176085 29.842 28.261 32.166 15 15 420908 6760.94003722247 4672.13934516907 6770.94060516358 4996.4181321088 5173.14960420132 6961.06145970962 233553.035625 190305.34432 159941.4444 159517.39 174715.912 171164.73034375 179740.55844 156012.0024375 6281.32248344421 3247.18776923077 5111.92663933249 6021.68345546722 5810.50960765165 5348.65284964618 634485.663388889 745251.947142857 1411446.45631579 973625.18625 973226.571428571 994772.735588235 [674][M]+ [M+Na]+ 350.143 [M+H]+ 372.125 1 9 1377 TRUE FALSE 0 0 1 0 - - - - - - 1 (+)-sesamolinol CPD-8927 7 Sinensetin;Tangeretin;Sesamolinol;(1'S)-Averantin;Fagaronine;Cafenstrole;Veprisinium C10186;C10190;C10883;C20499;C09438;C18497;C10745
M373T302 0.097376266235517 0.00105230016505439 0.00216450216450216 0.00344333232411479 0.00565386624040257 1 1 1 1.65917904682391 Sc:Vv 0.820151106685755 7.53290435715059e-08 down 8296 M373T302 373.070161679905 373.062413237787 373.072912143033 302.281 299.815 321.378 25 23 50990 63251.1187333334 98051.150588235 35517.89085 97075.1900624999 140631.567052631 155194.3323 204861.021647059 139026.381944444 58923.6382105263 35855.0947499999 25471.0694444444 73137.4251666667 72964.26085 8590.75200000003 53622.5893636364 62825.5769999999 78965.1091764705 78986.3260000001 74204.7537999998 41480.0285714286 30843.6302897135 3668.71459999998 2775.86999999998 3158.58518181818 13008.0162715912 11894.6946411133 [673][M]+ 17 15 229 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 Alteichin;Tetracenomycin;Byakangelicin;Glutathione;Fagaridine;Worenine C10295;C12377;C09141;C14874;C09430;C17083
M373T318 6.68851953168802 6.13462348833141e-05 0.00216450216450216 0.000418357125013413 0.00565386624040257 1 1 1 1.35130592817128 Sc:Vv 0.505908600289579 0.11422723582637 up 8319 M373T318 373.279986416606 373.278137165113 373.281118974566 317.662 312.602 321.427 21 21 14525 6737.66772896903 4380.8016 7981.45872192383 10630.6227692308 7943.76 4499.30554754084 5477.07626666666 11536.7243333333 33258.5720384615 30735.1013478261 37150.39548 18539.3397894737 16351.1666666666 28297.5276190476 14269.2352173913 22480.2614634146 31127.3927272727 8689.24166870117 4461.28478277297 26050.6242 40751.0376363637 79721.205 29432.1436046512 49302.1279166666 36583.9265 22886.12 25 1 372 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M373T324 0.0404194239938641 0.00114472944755825 0.00432900432900433 0.00368687976733477 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.67057572099624 Sc:Vv 0.415040468042208 8.92393788770152e-08 down 8285 M373T324 372.959000017281 372.956451190969 372.960981544517 324.092 322.462 326.545 13 13 69487 117003.024186047 8569.70357142853 31661.5919999999 121305.780399999 65076.9233636367 31454.9305714286 14919.1266666666 10457.9015197754 4656.51790909089 8606.39999999998 12882.880970348 4259.39636230469 9855.57266235352 6064.71599999999 11789.3900512695 11921.055 10141.7128143311 11534.6316223145 20414.1328 25580.0976923077 10339.3800109863 7840.4654405382 2860.71469116211 2293.20834960938 1477.57216796875 1774.47745583274 [M+3Na-2H]+ 306.003 93 10 58 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M373T355_1 0.0824181837567977 0.000122439389591489 0.00216450216450216 0.000686139134140672 0.00565386624040257 1 1 1 1.60283005637061 Sc:Vv 0.394100123030412 0.279922982677178 down 8287 M373T355_1 372.992604762447 372.991223030518 372.993509471748 355.314 350.423 363.274 29 24 39580 337477.787589743 100482.760625 124649.37295082 289369.658666667 639953.788243478 636892.907153225 101332.0945 176097.049354838 107646.43 155917.243793104 180725.043142857 313265.557927711 143994.471903226 166645.249413793 80039.5261111112 113278.7922 317421.853777778 121993.908552631 79319.5200000001 106502.711764706 27893.464 22984.0812857143 71602.8954325358 28098.6512820513 53424.4989350418 9828.2188 134 18 69 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M373T384 0.0877217763337097 1.4336199239136e-07 0.00216450216450216 8.30298987460698e-06 0.00565386624040257 1 1 1 1.67178311814921 Sc:Vv 0.10640670419037 0.106312632778031 down 8288 M373T384 372.992499887218 372.991295243976 372.99402007288 383.515 380.022 386.034 17 17 19480 163365.876206897 166856.515235294 105416.640682445 184995.201384615 186083.506747159 169998.088380756 106160.870465116 94688.5842500002 115597.6275 116711.610657895 103267.956 119671.60213089 90338.9085365853 109419.455384615 93700.3713170731 57661.9241290323 75599.3283809539 76811.1055555556 69736.2129999999 51996.8448695652 28372.8692016602 24347.1219669465 15856.8023012223 17741.7545454545 17483.2026958466 10100.6466666667 [M+K]+ 334.029 160 10 59 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M373T397 0.0637973636336248 8.54301407520008e-07 0.00216450216450216 2.52998026403343e-05 0.00565386624040257 1 1 1 1.77106326504017 Sc:Vv 0.247784994982482 2.31286527747082e-06 down 8291 M373T397 373.01352534251 373.011177760231 373.015080504098 397.1915 394.301 402.807 22 20 6835 27268.512 43230.7999999999 23418.3078571427 44342.005483871 45260.8300655738 31680.0681818181 22280.6110714286 23768.4817777778 19729.4402083334 12980.86 10586.268 21440.1707142857 22776.7150588235 17232.7549090909 23895.730625 46867.5461538462 22368.3907407407 26394.1306875 23710.4469629629 17136.4336842105 5328.60543060303 4169.11289380944 2713.49698638916 8577.23373518319 4291.05450674204 3795.7056250939 [M+H-2H2O]+ 408.014 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M373T425 3.81088881883876 8.1466188742745e-05 0.00216450216450216 0.000508925600982174 0.00565386624040257 1 1 1 1.08835246022296 Sc:Vv 0.0852485995489065 0.0761538637859609 up 8315 M373T425 373.218297084064 373.207462655052 373.219543636826 424.85 412.625 440.714 29 26 9227 13971.9443478261 11571.0395 8028.29772727273 11544.8853448276 10734.8082758621 7568.77899999999 27180.4919199999 26324.85492 28142.0870416667 26382.609047619 29142.4286865671 28641.5530434782 24413.0230909091 30675.0800909091 13282.377952381 17771.9568888889 9320.46499999998 7817.67391304348 4632.00172727273 9411.10380952379 44762.8171851853 46976.9745555556 65991.3833076923 29018.6060499999 73037.2146428572 69067.2149250001 [M+Na]+ 350.223 20 2 170 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 5alpha-Androstane-2beta-fluoro-17beta-ol-3-one;6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione;9-Fluoro-11beta,17beta-dihydroxy-2,17-dimethylandrost-4-en-3-one;5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one C14889;C15071;C15113;C15166
M373T50 16.5198800576595 3.26046548190543e-08 0.00216450216450216 3.51681584135433e-06 0.00565386624040257 1 1 1 1.61184197777479 Sc:Vv 0.129397704070569 0.128772222310306 up 8305 M373T50 373.127364354243 373.125269347851 373.135360874746 50.396 40.65 66.107 19 13 35618 6937.76555555556 8114.58648843032 5889.026 8487.81056686928 5150.4 11098.6000458854 19802.7614 21869.728070577 18150.270910824 24326.8489147055 22875.125397546 16475.1492093404 20442.1356981066 22205.8562671437 1003.926 6308.16767935917 9045.32571428572 8223.41724789527 2027.57653333333 18422.6895 101495.03472973 137935.755 211454.135625 202784.81140625 176173.748 172940.911483871 89 6 1377 TRUE TRUE 0 0 1 0 - - - - - - 1 (+)-sesamolinol CPD-8927 7 Sinensetin;Tangeretin;Sesamolinol;(1'S)-Averantin;Fagaronine;Cafenstrole;Veprisinium C10186;C10190;C10883;C20499;C09438;C18497;C10745
M373T508 5.64240160499919 0.00058358162908094 0.00216450216450216 0.00220616373411724 0.00565386624040257 1 1 1 1.14293358489966 Sc:Vv 0.312015852550255 0.0855514089311287 up 8290 M373T508 372.996288332149 372.988649701121 372.999682831697 508.282 500.395 514.147 17 17 3529 3794.41071883492 4171.22823079427 3443.67811802455 2354.54045454544 3719.04670933315 6175.30049999997 21879.3677142858 14296.0761824898 15952.6401838823 11636.0121428572 12640.6666666666 18755.2284705882 13785.2505 6321.74914285716 5105.52180598332 1752.45742857143 3361.59870588235 5008.6329186481 4610.35937627157 3080.2397142857 15804.119117647 28319.8395483871 9513.32503703708 43573.7355148515 8337.05142857142 10447.992 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene C04606
M373T539 5.01605414835294 0.00195158981511666 0.00216450216450216 0.00558948634746079 0.00565386624040257 1 1 1 1.18573134919769 Sc:Vv 0.171056322597323 0.144593578890509 up 8318 M373T539 373.243340387641 373.239129746298 373.246086694433 538.777 532.356 545.409 23 21 10048 8509.28260803223 6439.8291253811 3309.50170588234 1696.69981818179 11412.5936889648 13887.9509068539 20679.7841379311 32992.1767241378 31140.0098999998 32458.911804878 28655.85352 30212.1183529412 38404.048032787 33111.7282941178 3358.89663157897 7050.63208007813 6793.4941621622 1799.57477777781 4223.91838709681 6737.03990697679 66672.90768 73150.2719999999 42114.7793846155 62603.1721428575 49621.110230769 54547.8633333335 [677][M]+ 196 12 501 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M374T161 7.84864975076894 0.000147687072082443 0.00216450216450216 0.000786749844346754 0.00565386624040257 1 1 1 1.23989639326354 Sc:Vv 0.0987226382232163 6.15440610187164e-09 up 8339 M374T161 374.185807560317 374.179742785664 374.186841561111 160.978 141.585 168.873 23 22 13328 9464.48847770691 1513.80625 6714.83861904761 9642.58888888889 5811.50182352941 5256.00818181818 66142.2856744186 54098.9377500001 53222.3525 63582.084 65267.7975 51722.5363181818 54297.142076923 54402.74 6631.22920166016 1366.22444444444 8134.80727202317 1714.50933333334 2513.26384615385 6242.82528573495 38430.124 43227.0326666667 50965.439 127344.384 53770.2818823529 59910.3533846153 [676][M+1]+ 33 9 230 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Tryprostatin;Deoxybrevianamide C20512;C20636
M374T246 9.10287152428121 0.0145339698107794 0.0649350649350649 0.0283799839005702 0.0986486055616434 0.833333333333333 0.5 1 1.21830814479304 Sc:Vv 0.447244268400132 0.253401435092319 up 8349 M374T246 374.248013142985 374.241145596891 374.252737483403 245.698 238.67 254.372 17 14 5636 4109.73965217391 3266.47612307692 4269.70708673651 2420.99317647058 3800.1923 2455.16571428571 12314.4099047619 5794.52126315789 11402.0045700073 11520.3876669747 13027.5080764771 6020.46923076923 4575.73 3757.05625 6731.66859654018 8330.11435546875 7088.24050000001 1738.986 690.369999999999 10902.40875 19662.5758710589 22491.6002944143 1249.7123076923 19298.4571668837 22932.3558548637 43630.2806953762 [M+NH4]+ 356.207 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 WIN C06497
M374T30 96.8968456258293 1.14284841078667e-10 0.00216450216450216 1.50565126078783e-07 0.00565386624040257 1 1 1 2.18062489929623 Sc:Vv 0.112438362212857 0.103908566747522 up 8332 M374T30 374.131196969877 374.128859341056 374.138886862673 29.977 28.674 60.116 21 19 103927 3791.89254962697 1713.11307692308 2385.31747484207 1874.58150235344 1689.38181818182 1539.2 61986.6856 56540.253 49640.2652857143 44011.047625 57883.6477777778 45980.478 57911.164 54910.17 2447.51075210571 2658.21576944987 5639.31855 2015.43072605133 2877.75245273814 2433.975 198034.111578947 239302.351444444 366489.572789474 284833.384705882 322446.796875 308786.575 [674][M+1]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Lomefloxacin;Naratriptan;Bay-K-8644 C07078;C07792;C13758
M374T302 0.210045211628097 0.00032679725278773 0.00216450216450216 0.00141140035392933 0.00565386624040257 1 1 1 1.33819754040026 Sc:Vv 0.532063174556274 0.106407974223364 down 8327 M374T302 374.073545015364 374.071317462237 374.074839354512 302.164 300.835 304.026 14 14 10252 32445.2611451613 20324.5739393939 16221.7952594757 27529.8576000001 31218.9948000001 30090.8469333333 41363.2757647059 27274.8838125001 16693.5426666666 9636.64695 12647.5451696059 15688.9515789473 19800.6483010685 10077.5436229706 17061.3506368001 12733.7858571428 24118.2167368421 14633.0263636364 22436.1193847656 15384.7196960449 4284.6450909091 8802.79095458984 7425.81525039673 10508.7828636169 10379.5229222915 10432.8220663632 [673][M+1]+ 17 1 84 TRUE TRUE 2 score{0.8884}adduct{(M-2H+3K)+}name{Leu-Lys}labid{n01125};score{0.8538}adduct{(M-2H+3K)+}name{Ile-Lys}labid{n01123} 0 1 2 Leu-Lys;Ile-Lys -;- Organic acids and derivatives;Organic acids and derivatives -;- -;- -;- 0 - - 6 Sulpyrine;Trifluralin;Benfluralin;Mitomycin;7-Demethylmitomycin;Y C13229;C14343;C21273;C21162;C21163;C14838
M374T319 0.0806275772544153 0.00137605867760364 0.00216450216450216 0.00424739350816119 0.00565386624040257 1 1 1 1.48320433414067 Sc:Vv 0.721943341374873 0.185898357105694 down 8326 M374T319 374.046858430043 374.039623450035 374.05052182539 318.682 301.87 324.125 20 17 16553 6281.4197692308 9957.25294117647 73156.1293538411 7260.73414285714 11222.88125 29279.8848449707 12575.7636842105 9808.55788235294 13862.57422 5737.30117647058 5612.09583333331 6707.39299999999 23963.9639427548 32816.3576004028 13947.1317428572 14382.325 17247.432 15472.2135483871 11781.1015 12392.5554642857 28103.5238679585 4121.1522222222 9529.61827087402 24796.1917249891 14651.1033096313 14336.3636445545 [M+H]+ 373.039 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M374T33 28.9322355393424 1.56577817877954e-07 0.00216450216450216 8.60226824668742e-06 0.00565386624040257 1 1 1 1.82326453210175 Sc:Vv 0.160418510427323 6.39107453157095e-09 up 8338 M374T33 374.166489548951 374.158525184544 374.169369404099 33.0875 30.632 43.36 16 16 72875 3080.25141474406 1259.46155555555 2743.17650649127 2978.55416965485 2154.93923076923 5137.57894736842 50782.7050714286 41236.3676470588 40234.16525 48504.3253083229 50088.5334048271 51361.9743618435 63714.4882142857 56714.7261290831 2647.5181875 6507.68824831645 13877.0886315789 4195.43369293213 2109.69372727273 3494.84398193359 181046.29125 169105.180461538 80101.7298461538 118600.870764706 140083.594117647 138738.693333333 [675][M+1]+ 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 galactopinitol A;galactopinitol B;D-galactosylononitol CPD-8047;CPD-8048;CPD-8058 0 - -
M374T353 0.25740096063238 0.00519581416822739 0.00432900432900433 0.0121301007100575 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.02891108949688 Sc:Vv 0.316453766265096 3.92655498507702e-08 down 8322 M374T353 373.995819560576 373.994629287464 373.997631478268 353.224 350.423 363.274 24 20 5131 65832.03198 32785.83 8559.72000000002 20349.3019374999 26551.4117647059 25844.7141875 15302.656625 27339.5348648649 43549.3983802817 29334.1276585366 25416.5107777778 26051.820625 20531.548076923 23126.7290344828 9913.00352941175 10547.4856666667 30078.8726046512 12579.2842105263 11637.4795294118 32081.9437058823 7579.0220981174 5996.89814758301 10200.4901936849 7654.88304927431 7797.56804063585 9704.05832361292 49 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M374T396 14.5271888613455 0.00134343389709081 0.00216450216450216 0.00417629622636082 0.00565386624040257 1 1 1 1.46774708192668 Sc:Vv 0.475060680419267 1.91168875351994e-08 up 8346 M374T396 374.238628857634 374.236641397283 374.240155395204 395.887 386.423 403.363 29 23 6151 10835.0275714286 10507.5648333333 11134.2018518518 10648.0752631579 15014.9213333334 11546.6238461539 10381.487 11393.2799285714 8817.13162500003 12480.5294117647 19364.6546600342 15573.7725925926 1654.3865 8753.94545454545 22990.2243333334 15742.8247368421 18223.9185 9000.898 8987.54023676333 15025.215882353 20409.3858333333 20921.0185333334 32210.0149889494 15759.6738095238 7843.54865000002 10890.4125 18 5 54 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M374T404 0.34885492691364 0.00384609627156208 0.00216450216450216 0.00953776710920806 0.00565386624040257 1 1 1 1.03994701584828 Sc:Vv 0.189396826339443 0.190253530072387 down 8336 M374T404 374.154494496822 374.15326318434 374.162878533785 403.932 402.013 423.997 26 26 6403 28405.61325 18811.3265789473 17474.375 10686.375 20714.2502 21825.3330000001 10420.59375 12225.8084 17174.6358857143 13454.748 11991.6223125 9934.06181818182 14767.7279117647 12389.4921428571 9440.51211764703 9109.76000000001 10368.7011764706 11207.6948965517 4390.33583333334 10681.8237 3419.64 12321.2987755102 4498.51137500002 8266.48000000001 12843.0058666667 13528.8062962963 112 1 48 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 8 Anacrotine;Angularine;Jacobine;Retrorsine;Usaramine;Senecionine;Lobelanine;Pioglitazone C10277;C10279;C10339;C10364;C10413;C15612;C10157;C07675
M374T49 46.5322643960729 5.12687271641258e-05 0.00216450216450216 0.000371619251090399 0.00565386624040257 1 1 1 1.99098778048342 Sc:Vv 0.434717819902048 1.03724131185039e-06 up 8340 M374T49 374.180169737804 374.176592983887 374.181382623291 49.336 42.338 59.885 24 20 65821 4102.5845 8787.99482836042 28206.9283783784 6158.7184 1860.80272727273 7092.78954044465 130515.732 125917.603636364 250451.654150943 137237.749033333 107919.265315789 261636.879084337 73431.1276923077 203210.364130435 6976.85623400139 2996.17590179443 17837.5211776733 5163.29053658537 2666.99344766551 9736.6545 453778.975714286 562215.448666667 263198.03375 388807.221 191629.635677419 279030.478 [M-2H+3K]+ 259.308 [M+2K-H]+ 297.264 89 11 483 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 3-Ketosphingosine;Cassine;Spiroxamine C06121;C10136;C11124
M374T539 3.68241026394379 0.000779580384469389 0.00216450216450216 0.00274263308929202 0.00565386624040257 1 1 1 1.01796396607067 Sc:Vv 0.264660966116636 0.190145234231687 up 8348 M374T539 374.246409750751 374.241114772484 374.248849183149 539.4935 531.706 545.458 18 17 2308 1266.44423606179 1430.31863719019 939.042461538456 3530.365039532 1743.93788393082 2836.00292314802 4944.13295454547 5669.22758620688 6121.6248275862 5635.05347368421 8516.19527999998 6408.75017391307 6354.30779999999 9797.49897222223 636.922687499999 1164.80214582171 2063.72996419271 1647.0377281452 2322.12847900391 864.675 13908.9166666666 14982.4130434783 9260.07537931034 12387.6263333333 11813.3345454545 11441.5086153846 [677][M+1]+ 196 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol;WIN C15370;C06497
M375T100 29.2302651991791 7.64684873408245e-08 0.00216450216450216 5.78778737440124e-06 0.00565386624040257 1 1 1 1.860053013468 Sc:Vv 0.419460275264787 0.187292010476709 up 8380 M375T100 375.182552073131 375.172423763868 375.184245526318 99.529 95.093 111.522 13 13 15306 5965.09360800849 4740.07505311357 8329.5555229187 3975.55547180176 4753.71414321899 3675.77107810974 39201.7875 28466.2852222222 27892.5972 76411.6567066667 60434.6067727273 37338.7509642857 26318.1986363636 45628.6104761905 5450.04132843018 3779.95131478659 1273.95033333333 4519.63358286265 2838.79374095372 9788.56286621094 105117.278710556 149647.563837209 88745.1663 164645.8525 59389.1455669403 101246.590738095 [679][M+1]+ 88 2 381 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 6 Phantomolin;Hexahydrocurcumin;Biondinin;Hydroxyzine;Clidinium;Fortimicin C09527;C17826;C17848;C07045;C07853;C17973
M375T206 3.24592219452077 0.00016464109284402 0.00216450216450216 0.000850663329599877 0.00565386624040257 1 1 1 1.00289604296894 Sc:Vv 0.248523816525326 0.103419540552649 up 8382 M375T206 375.19031714515 375.188323329856 375.198882747023 206.146 197.26 210.123 13 13 3817 5718.5564666748 5253.40325209674 5912.93324190028 3513.2189617735 3556.88660351983 2179.218 10509.9739411765 9724.73890909091 5617.7195 7227.85434782609 5953.5382857143 6268.19142857143 6860.00907407407 5203.9528125 5212.45386046512 2184.94392857143 4001.97726236979 2428.12589111328 2193.73579406738 4416.45051328598 15289.8918095238 28008.2126923077 24831.43674 18286.8771546462 14751.6736446071 17104.3085592947 145 1 154 TRUE FALSE 0 0 1 0 - - - - - - 4 leukotriene B4;(8S)-HPETE;(12S)-HPETE;(15S)-HPETE 6Z8E10E14Z-5S12R-512-DIHYDROXYI;5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN;5Z8Z10E14Z-12S-12-HYDROPEROXYICOS;5Z8Z11Z13E-15S-15-HYDROPEROXYICOS 20 Prostaglandin;Leukotriene;(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate;(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate;8(R)-HPETE;(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic;5(S)-HPETE;12(S)-HPETE;15(S)-HPETE;Diterpenoid;Portulal;15H-11,12-EETA;Hepoxilin;Hepoxilin;12(R)-HPETE;11H-14,15-EETA;11(R)-HPETE;9(S)-HPETE;8(S)-HPETE;Deacetylcolchicine C00959;C02165;C04685;C04686;C04822;C04849;C05356;C05965;C05966;C09087;C09175;C14781;C14808;C14810;C14812;C14813;C14820;C14821;C14823;C16712
M375T207 13.8183605752507 6.34679375023531e-07 0.00216450216450216 2.07214629775573e-05 0.00565386624040257 1 1 1 1.52055885006842 Sc:Vv 0.0777699998719834 0.0705556089824476 up 8376 M375T207 375.143160452566 375.141254995838 375.151751653474 207.294 203.937 229.251 17 16 20318 5461.88989448547 4051.89594602585 6036.65451202393 2701.64080403646 3991.49640401204 3969.5518711635 37496.5702040816 31325.0040384616 35939.5287272727 37982.0045454546 39607.3908 37699.6008695653 36991.2828648649 37856.80764 2953.32631578948 3219.70811631944 4948.04432242257 2581.87058823529 2121.70185343425 4698.4619245858 145493.57838806 125558.086153846 54857.7978666666 65684.2888 46178.7618904109 66181.4160000001 [M+H-H20]+ 392.148 118 9 156 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Eupatoroxin;10-epi-Eupatoroxin;Vernodalol C09443;C09447;C09577
M375T274 0.049142022959177 8.36104516709142e-05 0.00216450216450216 0.000519011658022671 0.00565386624040257 1 1 1 1.77271951858656 Sc:Vv 0.443400273159371 0.239356401117385 down 8358 M375T274 375.027251329163 375.02541860208 375.02883704221 273.715 271.069 283.115 19 14 5810 10280.8800130208 23140.3142727272 30937.3627058822 4958.10458577474 16378.3349333333 4690.89490966797 18435.4164038461 7302.16879463196 8022.56664285715 8887.96350000001 7336.1355 5853.36685180664 5627.90892857143 8780.07585 7773.18918750001 9001.01294117644 8396.2065 8603.90344827585 6501.29085649763 3104.2857142857 620.629726409912 410.284149169922 2365.30532298369 1073.44213867188 200.114044189453 1587.33901977539 15 2 55 TRUE TRUE 0 0 1 0 - - - - - - 1 dicoumarol DICOUMAROL 4 Petunidin;Deacetylepithienamycin;Dicumarol;Tetracenomycin C08727;C20816;C00796;C12376
M375T280 0.307328931526949 0.00816341287450801 0.00216450216450216 0.017594362083518 0.00565386624040257 1 1 1 1.11182327306076 Sc:Vv 0.298660074788545 0.245862455962527 down 8375 M375T280 375.143064993023 375.135259404224 375.147085508224 279.83 276.805 281.087 14 14 7177 15653.4588068182 7755.36333333336 11770.30525 11105.6167647059 8523.53818181821 12377.105 8299.90914285712 13617.0925 6207.73251342773 9090.09234110514 6235.28886956522 7171.93007035689 6106.13774999999 7271.21887207031 5804.29090909091 3510.02666666667 3950.35 5268.89999999999 3788.89393920898 10661.95 7140.44266024503 6256.37126277043 694.039013671875 5489.84255109514 0 3092.06213378906 [M+CH3CN+Na]+ 311.122 45 3 203 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M375T313 0.156936990114988 8.03716917954779e-06 0.00216450216450216 0.000108115558402681 0.00565386624040257 1 1 1 1.4144648425961 Sc:Vv 0.383171278289868 0.0950133712021439 down 8350 M375T313 374.601411612446 374.593186772133 374.604662213144 313.132 311.146 315.926 21 21 12645 40594.9463863636 61093.9652857142 41365.0773333333 43742.6999999999 46698.55515 37943.4114117647 32933.2728421053 27551.3479999999 27961.8680526316 27262.82 30473.4045 18884.93568 14843.248875 6310.0368 16639.1209565218 14348.7083333333 28300.14 23304.43 37778.9367777778 23623.758 8414.42349082545 5055.33038330078 2352.69134521484 2712.96466666668 2272.26244354248 3824.41632722553 [680][M]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M375T33 13.7897659989873 1.87723896758649e-06 0.00216450216450216 4.2443651042143e-05 0.00565386624040257 1 1 1 1.52773781032473 Sc:Vv 0.122119977515964 0.092699083631111 up 8374 M375T33 375.142135567812 375.139179534004 375.144583999089 32.9305 29.913 47.167 26 24 60027 9610.50256410256 9663.68024597168 5493.86905263158 5120.84738095238 5907.49152631579 10063.9541349411 53595.8154146342 59212.7856190476 56642.2295454546 42731.4646956522 53518.8496551724 52254.1333333333 62640.9015833333 61899.135 4565.61368421053 3610.08 11010.4357142857 5870.67456140351 1441.16965853659 6728.6604 181782.7095 173760.691555556 126648.185888889 150378.106769231 166689.473684211 155046.512777778 [M+K]+ 336.187 2 4 261 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Apovincamine;Catharanthine;Tabersonine;4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one C09035;C09107;C09244;C15358
M375T332 15.8872212502999 0.00127791589146832 0.00865800865800866 0.00401723452834037 0.0176845392272772 0.944444444444444 0.75 1 1.65488390391088 Sc:Vv 0.908064978178409 0.0893624834684804 up 8351 M375T332 374.797531095879 374.789343932861 374.801056390114 332.442 328.496 341.845 13 13 1538 8520.65654754639 1796.4225925926 8047.00199335272 1139.77575 1188.97916666667 1462.09466666667 3254.4288 945.908571428572 1195.09533333333 8525.92207923302 10198.712011484 9946.88462646484 2505.78461538462 554.895000000001 692.151999999999 3537.21263157894 6666.26292353091 5459.716796875 3958.3986097561 6673.3852259318 1025.81936842105 6891.39136446439 9513.95443359375 6225.01496688179 7775.15437199519 8455.82572631836 [M+3Na-2H]+ 307.833 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M375T373 0.25135300902314 0.00673724783184266 0.00216450216450216 0.0150267899174892 0.00565386624040257 1 1 1 1.04154419394101 Sc:Vv 0.190667800013346 0.188630490549646 down 8359 M375T373 375.026995816286 375.024973123532 375.028993247023 372.8535 362.851 382.279 16 16 6493 11059.81542 15068.5531428571 36396.1714285714 16594.5066392687 7503.61000000001 5269.75599999998 9023.40679999997 10796.7558823529 10982.6088461539 7270.48333333332 13104.8333333333 8607.83999999999 12099.8998333333 10248.265 12881.42752 14040.872625 8153.56363932292 7792.04016113281 8280.00109863281 9862.15592447917 3987.48283333334 5575.14916992188 6231.27304077148 4748.58383018092 5707.55923800998 6181.47996690538 3 1 33 TRUE TRUE 0 0 1 0 - - - - - - 1 dicoumarol DICOUMAROL 4 Petunidin;Deacetylepithienamycin;Dicumarol;Tetracenomycin C08727;C20816;C00796;C12376
M375T381 3.84779799944564 0.00893450228579535 0.0151515151515152 0.0189352344544638 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.06045352227021 Sc:Vv 0.975445424759445 7.19820093540489e-08 up 8379 M375T381 375.175664121066 375.173436573808 375.176858980332 380.702 378.251 384.226 16 16 8272 4143.42666666665 7364.17613333335 11240.3265789474 7685.634625 9182.99999999999 18813.5989765368 4839.48577777779 4782.81771428571 8670.30886956524 5746.90312500001 6366.07499999999 29083.18359375 7528.52444444442 35906.9284892835 11236.6842 17729.0353783784 17732.7 12202.47 14422.3449707031 13888.2963636363 27541.7693050609 23773.3902621799 59897.4806993273 10130.1935424805 48788.500912315 45326.308904012 [M+3Na-2H]+ 308.22 [M+2Na-H]+ 330.202 23 9 208 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M375T384 0.192008513749791 0.000362900295140802 0.00216450216450216 0.00152925403941592 0.00565386624040257 1 1 1 1.35854545593552 Sc:Vv 0.169701126577275 0.168790301497836 down 8356 M375T384 374.991159847283 374.989040639211 374.993936809549 383.6735 379.382 386.034 16 16 5468 35222.7431810167 26229.2150833334 20776.1705277778 25916.82068 24510.0480952381 35407.1762044271 20765.0481818182 24711.396012931 21728.6774545454 13620.4256842105 25090.9411764705 20180.61225 22503.3252631579 22907.1554775896 15626.7065277778 16635.8419378873 19948.2769775391 15074.7864705882 15533.0120571429 16948.16275 9702.61861504449 9408.48124186198 9187.40368652344 6928.15499999999 7860.97881644113 2240.72606249999 160 2 33 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Phosacetim;Fenazaflor C19140;C19029
M375T41_2 8.273128750088 0.0147233216349743 0.0151515151515152 0.0286545427019356 0.0286669397548059 0.916666666666667 0.693055555555556 1 1.18703697788274 Sc:Vv 0.20553622248793 0.207663549905193 up 8385 M375T41_2 375.211768714914 375.200515926771 375.214686646427 40.842 28.084 43.38 20 17 17578 4626.66593170166 5265.49312444834 5201.81838989258 829.272000000001 2304.126 2434.752625 4720.826 5235.99917647059 6492.9 3168.296875 4076.3054 5419.72554545455 4623.26 5204.50873913044 5496.07354164124 5412.19764705883 6676.17678120931 1266.51 1665.84035294118 4898.54672241211 4573.58057142857 63807.8039777279 72925.9938652039 13534.8378571429 9888.47311111111 73518.4191104344 [M+Na]+ 352.224 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 6 (13E)-11-α-hydroxy-9,15-dioxoprost-13-enoate;prostaglandin D2;thromboxane A2;prostaglandin-H2;(5Z)-(15S)-11-α-hydroxy-9,15-dioxoprostanoate;prostaglandin E2 13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1;5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O;ALPHA11-ALPHA-EPOXY-15-HYDROXYTHROMBA;PROSTAGLANDIN-H2;ALPHA-HYDROXY-915-DIOXOPROSTANOATE;5Z13E-15S-1115-DIHYDROXY-9-OXOPROS 17 Prostaglandin;Prostaglandin;Prostaglandin;Prostaglandin;Thromboxane;(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate;20-OH-Leukotriene;15-Keto-prostaglandin;Lipoxin;Lipoxin;Prostaglandin;Narbonolide;Levuglandin;Levuglandin;Cinncassiol;Cinncassiol C00427;C00584;C00696;C01312;C02198;C04654;C04671;C04853;C05960;C06314;C06315;C06476;C11997;C13807;C13808;C17652;C17656
M376T162 35.5885680596908 5.03882787762976e-05 0.00216450216450216 0.000367808661360784 0.00565386624040257 1 1 1 1.58576695262038 Sc:Vv 0.154152221641251 1.4942957553172e-08 up 8399 M376T162 376.099197340302 376.095350465641 376.10024120927 162.232 139.03 171.646 23 18 51900 7389.30839385986 6938.32533315023 8014.9453125 6818.12569565218 2538.47005263158 9631.90638031831 295397.141 202265.7435 220982.467026316 246357.349682927 236949.309818182 197180.638 266203.247619047 180158.19444 6559.86893717448 1303.11345454545 10060.6095920139 7343.73914010184 985.801923076924 8183.31706298828 150289.461333333 94745.505826087 225707.764666667 375713.0478 669291.081818181 537156.330957447 [682][M]+ [M+Na]+ 353.107 33 14 175 TRUE FALSE 0 0 1 0 - - - - - - 3 2-oxindole-3-acetyl-beta-D-glucose;robustaquinone G;versiconal CPD-9592;CPD-9621;CPD-10171 3 Magenta;Streptobiosamine;Versiconal C19252;C07655;C20507
M376T242 0.118307890618782 0.00071921217664793 0.00216450216450216 0.00257640998197737 0.00565386624040257 1 1 1 1.3008379730938 Sc:Vv 0.419231446002142 7.42278308923292e-08 down 8401 M376T242 376.119875763005 376.114867754412 376.129669414379 241.955 230.023 250.207 16 15 3962 23904.5986111111 33840.98784 25080.623880597 18701.3844 10672.1343478261 2740.63020000001 10625.2222222222 7881.07673697636 4476.72166666667 9842.52393506493 8426.69645454545 1405.28080000001 6185.02499999999 7115.56557142858 9039.44465241609 4695.97577608549 12981.634552002 3405.88928571429 3568.06942866399 9164.49488372093 9815.27027261668 11029.2136353713 7026.74725748698 11511.8311990102 6155.90503540039 8814.20148886404 65 7 175 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Miraxanthin-I C08554
M376T300 0.0271165495454086 5.50918227337447e-06 0.00216450216450216 8.56302865022002e-05 0.00565386624040257 1 1 1 2.09154034323612 Sc:Vv 0.770929660442995 3.20822426802028e-08 down 8394 M376T300 376.045671015922 376.042896491358 376.04657190278 300.494 298.592 304.725 22 22 108239 244264.875555556 186029.704 236566.7127 144566.5671 409256.260315789 176134.12755 225876.293090909 148939.3575 78758.0464285713 60955.8656000001 40698.2221578947 68679.2061428572 65621.6898571428 6748.917 57152.7525 53030.9272500001 49346.0877777778 153625.621 77220.3508750001 146749.872222223 24435.1777777777 3669.50920274523 2025.37560713919 3899.81700000003 3185.50531768799 4202.32882047954 [681][M]+ [M+K]+ 337.081 17 14 249 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M376T31_1 9.43688922976354 3.60707740757476e-06 0.00216450216450216 6.57032323744912e-05 0.00565386624040257 1 1 1 1.5827174913006 Sc:Vv 0.152800465821313 0.145428001557603 up 8405 M376T31_1 376.146686155988 376.139186176361 376.148445919806 31.227 29.254 41.458 19 16 15887 2032.03744641472 3893.71875610352 4032.83058443069 2483.50618150499 2427.34857142857 3119.69711393469 17294.754969697 11511.8530714286 14595.1798235294 12838.5842195122 14040.3530769231 11827.4538461538 15495.8692727273 10771.3694117647 4531.47443180084 5523.21950615777 4473.38080596924 5425.40417777167 5021.03494697147 1978.61689655172 39627.9412941176 34985.1564117647 30177.2172962963 31007.6858823529 33035.1666666667 39379.8580645161 [674][M+2]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Haloperidol;Istamycin;Cellobionate C01814;C17982;C20888
M376T32 4.59821553137335 3.13829965191807e-07 0.00216450216450216 1.26359551395893e-05 0.00565386624040257 1 1 1 1.31001501581169 Sc:Vv 0.112033917341304 0.112039281574001 up 8408 M376T32 376.181989666387 376.180092902479 376.185579193368 31.856 30.532 36.315 14 14 9902 3769.56332156533 4734.58074080944 4897.72131520226 4190.85473040531 4861.8783516354 4858.53802680969 10018.4325882353 10212.1178666667 9545.76 9768.98947368421 7255.915 9437.64977777778 10860.1295294118 8301.70557142857 9171.36522951993 8076.39074935913 6415.27995420757 6543.03991451263 7988.43386770549 4419.23663730621 32217.6757 35474.475483871 22790.0839473684 31791.46725 24202.08 19007.2105263158 [M+2Na-H]+ 331.208 [M+H]+ 375.182 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 (4-{4-[2-(gamma-L-Glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine;Cyphenothrin C21070;C12962
M376T334 0.14052053283887 0.000851778574290872 0.00216450216450216 0.00293418127686428 0.00565386624040257 1 1 1 1.41833306047476 Sc:Vv 0.22702816223603 0.212125442695227 down 8391 M376T334 375.935569933473 375.933918232046 375.938397149075 333.91 328.952 343.763 33 23 4307 15280.852195122 11622.2026315789 7997.78571428571 8196.53763157896 8131.6875 13805.723076923 12761.6328571429 7522.65918749998 8265.32988235296 6722.52875 8607.04050000001 6148.54084615385 9085.94615384617 7680.4275625 7587.53275000005 8182.91428571427 6184.13846153843 12121.9605263158 18607.9714285714 12596.9738461539 3743.146 2472.13199999998 446.11420694987 3241.86599999999 588.665229348575 1505.10314331055 [M+CH3COO+2H]+ 314.907 78 3 9 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M377T162 9.42577343183627 0.000803356391883954 0.00216450216450216 0.00280352065876511 0.00565386624040257 1 1 1 1.43683883849872 Sc:Vv 0.245092162066329 0.241637403258587 up 8435 M377T162 377.102852741846 377.100153754042 377.111782098421 161.691 136.233 171.105 26 20 11278 2632.30694117648 4123.31388235294 16185.0005000945 1832.02133333332 4096.56366666667 17349.801 66615.4914285714 42495.28992 36773.2654545454 62014.9383333333 38444.8282608695 57242.4457435897 58373.1767948717 35215.2758571428 9521.23639193448 2734.12163157895 8931.02076779879 22888.220464533 8129.41251314603 10797.5814038086 50403.1220232558 23674.6213043478 52067.5887272727 82598.8113 184848.853790323 129029.530882353 [682][M+1]+ 33 3 81 TRUE TRUE 0 0 1 0 - - - - - - 7 luteone;phaseoluteone;2,3-dehydrokievitone;(+)-sesamin;hinokinin;columbamine;(S)-cis-N-methylstylopine CPD-6642;CPD-6643;CPD-6645;CPD-8922;CPD-17598;COLUMBAMINE;CPD-7846 10 Resistomycin;Cyclokievitone;Licoisoflavone;Luteone;Hinokinin;Sesamin;1-Peroxyferolide;Columbamine;(S)-cis-N-Methylstylopine;Jatrorrhizine C12080;C10207;C10486;C10498;C10627;C10882;C09526;C01795;C06163;C09553
M377T301 0.279498515640869 1.78205598830244e-05 0.00216450216450216 0.000180929466791639 0.00565386624040257 1 1 1 1.05916568753253 Sc:Vv 0.517403951043641 0.117363966595179 down 8426 M377T301 377.048593775675 377.045385940046 377.059072978859 301.398 299.253 307.93 19 19 16812 51430.412095238 32788.7857619047 39271.916 30161.4628636363 63766.1453157894 35358.3225000001 41234.4808333333 38306.8306862746 19419.4193 13938.0032857142 11461.4997037037 13659.9466666667 16582.6809473685 16984.1802368164 27514.5210869565 17556.8506153846 16578.69928 29916.864 18071.5812692308 32384.626 44178.0990600586 21761.8878173828 18371.9193822687 16653.7162272135 25827.1096271017 21988.5139576305 [681][M+1]+ 17 7 45 TRUE TRUE 0 0 1 0 - - - - - - 1 5-amino-6-(5-phospho-D-ribosylamino)uracil CPD-602 5 Phenolsulfonphthalein;5-Amino-6-(5'-phosphoribosylamino)uracil;2-Caffeoylisocitrate;Inabenfide;L-Ascorbic C12600;C01268;C02927;C10942;C18339
M377T321 14.673272429922 5.6382151639685e-05 0.00216450216450216 0.000396462850989262 0.00565386624040257 1 1 1 1.66207046992522 Sc:Vv 0.338764527831208 5.78335371688431e-09 up 8433 M377T321 377.083046926981 377.079848983512 377.085777034831 321.022 308.865 323.606 19 19 46089 8369.72500000003 12320.048 13497.1342105263 6129.54239999999 5755.30766666667 21205.2350571576 19442.3736923077 16718.7822222223 14875.6067058824 17701.8882857143 26163.9613636364 19189.3238095238 6898.29599999999 12133.2078947369 5649.05374999999 12647.4950274299 12021.0339285714 16758.8092575073 3711.32999999999 18452.1906917796 30000.1862640381 28990.4128417969 148145.11725 29888.555267334 34253.9871081081 36300.71524 25 5 156 TRUE FALSE 0 0 1 0 - - - - - - 3 scopolin;trans-5-O-caffeoyl-D-quinate;(E)-1-(glycylcystein-S-yl)-6-(methylthio)-hexylhydroximate SCOPOLIN;CAFFEOYLQUINATE;CPD-12397 4 Chlorogenate;Scopolin;Biflorin;Neochlorogenic C00852;C01527;C08996;C17147
M377T349 10.0521235230013 0.00190488987690898 0.00216450216450216 0.00548447869559264 0.00565386624040257 1 1 1 1.30438574328882 Sc:Vv 0.526911249584158 0.102129932137027 up 8421 M377T349 377.002252125634 376.998417165242 377.003235104901 349.028 339.354 352.586 17 17 59884 6209.7220028148 3165.86666666667 4704.04357910156 4315.6094117647 4946.52954101562 5728.46059163412 16657.7538333334 16197.75 17017.3696 17912.7286842106 14374.289875 19347.6633333333 20756.4485714286 46932.8526315791 3155.71444444444 4455.66794626336 8512.65098812706 2923.9978515625 1605.11607119912 5047.42005037007 94761.7620588237 208697.095285714 30222.6252941176 241241.677894736 37054.6291666667 86126.2985714287 72 5 34 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M377T418 0.100792407596588 0.00149049066662373 0.00216450216450216 0.00450828370658483 0.00565386624040257 1 1 1 1.65395093318096 Sc:Vv 0.594271770188376 0.123534453444695 down 8418 M377T418 376.939637214296 376.933701203698 376.942466507991 417.876 416.279 421.686 19 19 3076 5900.58000000001 7126.2852413793 3543.93445014954 10224.1805909091 6864.05444444445 6162.68886956522 20378.7674999999 16078.184137931 8818.63848 8086.33444444446 3698.52333333331 10860.0366875 10277.501625 1608.76192830404 9932.22765217393 12221.84375 10129.269375 7389.72285714283 10659.1875 7234.40800000002 1913.45816666667 240.113891601562 116.62958984375 523.34473619963 0 142.091400146484 [M+K]+ 337.978 14 2 9 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M377T486 0.152531264759324 3.24147846382904e-05 0.00216450216450216 0.000275182204286657 0.00565386624040257 1 1 1 1.36639972438056 Sc:Vv 0.218781824561645 0.136675793083912 down 8441 M377T486 377.129254276277 377.128445376449 377.13149897529 486.328 482.372 488.697 15 15 9453 37502.8306499999 39993.8805 45142.4050000001 19406.8985 20831.4449999999 42579.68715 14287.9363809523 11155.4740656072 9219.35 11665.370325 7508.59433898926 9027.74004211426 8248.44032981179 7704.70095000001 6162.48750000001 6920.4458028169 20980.61875 17570.5066666667 3698.55604761905 17969.3542857143 7890.83930896577 6492.56327264959 4703.79929199219 5805.01470144171 5582.94620768229 6358.64143488957 [M+H]+ 376.116 132 2 243 TRUE FALSE 1 score{0.8787}adduct{(2M+K)+}name{1-Methylhistidine}labid{S0297} 0 1 1 1-Methylhistidine HMDB00001 Organic acids and derivatives C01152 332-80-9 92105 0 - - 0 - -
M378T163 8.50508289252707 0.00162351662542452 0.00432900432900433 0.00482621617322783 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.37246070857271 Sc:Vv 0.320672315546113 0.0763337112236902 up 8465 M378T163 378.104492832206 378.096890683814 378.108483999662 163.257 148.198 166.594 17 15 4784 7296.76886834039 2716.91112518311 5808.22814941406 1647.43125 5457.31474756311 1775.235 13981.7315185185 15027.8192857143 12815.699 11330.6686216216 13732.225 9727.23917647058 7736.30399999999 4235.54893333333 3770.69377698396 5956.01505584717 2479.09230840774 6650.97943278721 3981.06298828125 3297.69288149747 10589.2326666667 30692.8772727273 4774.2 19840.066 52568.0856923077 15545.2560768127 [682][M+2]+ 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 5-(methylthio)pentyldesulfoglucosinolate CPDQT-285 0 - -
M378T181 8.60585161583781 0.000730261837097326 0.00216450216450216 0.00260804629974279 0.00565386624040257 1 1 1 1.33610956131074 Sc:Vv 0.122899574971331 2.17283218659965e-08 up 8472 M378T181 378.185934445294 378.183192934119 378.186785536526 180.938 176.677 184.383 14 14 6540 2755.34642818056 2739.94707489014 3511.27197027206 4005.78921445211 2428.07209716797 2591.06380208333 16985.26984 12190.3574210527 14281.8724 16471.9809090909 17241.7916071428 13143.6168181818 15555.732 14063.392 2920.58395385742 1854.556 2965.51736755371 1980.38418168288 2080.52132568359 1949.22735734419 41992.0447096774 31021.5522580645 28348.7606666667 7272.21594492594 53923.2646875 36693.4462682927 107 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 Propoxyphene;Lobelanidine;L-alpha-Acetyl-N-normethadol;AL-294;LY395153 C07406;C10156;C16661;C17302;C13676
M378T279 0.21969531499397 0.0130092174261784 0.00865800865800866 0.0258753796784941 0.0176845392272772 0.944444444444444 0.75 1 1.25158907981409 Sc:Vv 0.599780562427901 0.168953919882323 down 8468 M378T279 378.122700426744 378.118356197998 378.126903965471 279.058 276.382 279.987 15 15 6151 9492.50877380371 2868.23999999999 8723.986328125 17671.6790771484 6164.25053333334 14718.8339427601 9996.64800000001 8424.56785714288 3772.19561111112 3545.99800000002 6044.0445098877 6127.10799999999 8598.46400000004 18246.8633333333 8612.02649999999 7475.66460000001 5036.4099230769 7726.88772305575 5915.41876498136 13043.1149181019 9201.32481481482 4979.98633333333 520.529260253906 12808.8338571429 1091.0083190918 6646.74457142858 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 (5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic C11568
M378T304 0.219294319394326 9.80021472750562e-05 0.00216450216450216 0.000582218921431448 0.00565386624040257 1 1 1 1.24878492779211 Sc:Vv 0.415030023290983 0.130804550175094 down 8459 M378T304 378.032023919723 378.027586111328 378.039061156475 304.404 302.204 305.858 15 15 3759 11222.97282 8054.76705882354 10040.4228719076 5618.74787499999 14689.9404587519 11875.3376 16099.3532727273 7570.55897142857 8890.20043945312 5766.58823529414 5653.93499999999 7414.39179310346 10548.3526842105 4908.59417647058 12317.7976842105 14078.3210526316 12304.3352272727 14040.65 11266.6152692308 21114.9421248003 7769.17179487179 2116.93435668945 2794.14124644886 4445.45276896159 2726.75349148837 4475.83477783203 [M+2Na-H]+ 333.067 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M378T481 4.20549625142987 6.54353177695305e-05 0.00216450216450216 0.00043764415460408 0.00565386624040257 1 1 1 1.03033674818453 Sc:Vv 0.520608579410073 0.141747998188817 up 8458 M378T481 377.974028401414 377.970811266536 377.976974790802 480.7405 473.575 503.834 26 22 3408 11272.395483871 3099.98333740234 4149.45794067383 8793.04050000002 10108.2356756757 12156.0973076923 14096.365 20894.4104666667 20022.1626 28593.1526153846 25596.0526428572 52598.3393333333 21362.7271764705 11974.6382608696 8803.9101935484 3231.7887878418 3416.35290979456 11963.3664210526 5529.10033333334 3327.4165 29034.004921875 30041.3947931035 23240.768 10651.4410714286 14899.9766666666 15878.9296153846 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M379T124 0.105920027402352 0.000492373080871257 0.00216450216450216 0.00192319943913733 0.00565386624040257 1 1 1 1.41166180422249 Sc:Vv 0.368957583182031 0.279985389139708 down 8499 M379T124 379.09963766529 379.098321826947 379.100679274475 124.169 116.64 134.049 21 21 30997 110306.656564103 103238.932556962 345471.907891892 86767.4954054054 187679.573617021 583211.398571428 79395.0477192983 47442.7524324324 38708.0612307692 23834.1891111111 52107.9201923077 37856.0531428571 31208.3214545455 38133.8403703704 72774.85271875 14343.554 39666.331423077 84433.5145116279 21377.675 100583.709105263 28764.9922899034 33537.3578285395 43008.9851606214 52136.8728991699 17986.1858181424 7415.70280000002 138 11 95 TRUE FALSE 0 0 1 0 - - - - - - 2 1-O-feruloyl-β-D-glucose;methyl-2-α-L-fucopyranosyl-β-D-galactoside CPD-15281;CPD-8198 4 Carbenicillin;Gentiopicrin;1-O-Feruloyl-beta-D-glucose;Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside C06869;C09782;C17759;C04698
M379T296 0.101630808474482 0.000438139020123985 0.00216450216450216 0.00175509385335526 0.00565386624040257 1 1 1 1.39223884580972 Sc:Vv 0.290019937499343 0.130767170871353 down 8498 M379T296 379.09879714657 379.089237905788 379.099764460723 295.918 292.681 297.009 21 21 79794 57771.2765217391 123380.819047619 348259.57247826 130837.364095238 462555.401951613 75541.8408000003 37237.143 82601.1290526318 79356.8231999999 93804.5842500001 87417.1271428572 79195.9392631579 68832.1026999998 114958.07565 28593.7261904762 12294.4765714286 19197.1755555556 165010.019964921 9352.74128205127 46207.7005882352 11638.4990524292 11826.1356948853 32147.8404453823 38360.0699999999 24735.3622068965 29446.0935552688 [M+K]+ 340.132 53 15 117 TRUE FALSE 0 0 1 0 - - - - - - 4 desmethylxanthohumol;sophoraflavanone B;(6αS,11αS)-4-dimethylallyl-3,6α,9-trihydroxypterocarpan;(6αS,11αS)-2-dimethylallyl-3,6α,9-trihydroxypterocarpan CPD-7120;CPD-9440;CPD-4403;CPD-4404 8 Glepidotin;6-Prenylnaringenin;5-Deoxykievitone;(+)-Galbacin;Glyceocarpin;4-Glyceollidin;Desmethylxanthohumol;Sophoraflavanone C09753;C09832;C10418;C10616;C15509;C15510;C16416;C18023
M379T31 3.23988286406205 0.00153942431872364 0.00216450216450216 0.0046162300452648 0.00565386624040257 1 1 1 1.07348991912781 Sc:Vv 0.305150907279285 1.88221174909158e-08 up 8511 M379T31 379.265914148054 379.262634035006 379.269769047925 30.576 29.254 42.115 27 26 5468 1819.428 5640.11458064516 2145.70411111111 4298.736 4451.51428571428 5710.53 5742.45257142857 3717.83536363636 3810.45807692308 4100.65714285714 5132.9226 7352.59842105263 5590.6336875 7949.44961904762 10734.1667 6316.11818181818 6315.68666666667 8914.7394 8295.12658333334 2502.39692307692 13476.5333333333 19781.1534117647 12954.7025625 9913.122 14356.0973684211 19144.7293333333 [683][M+3]+ 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M379T339 5.27316694378391 0.00218356164801164 0.00216450216450216 0.00611914059459396 0.00565386624040257 1 1 1 1.14180241376084 Sc:Vv 0.170873472076623 0.16150571342127 up 8488 M379T339 379.016583025932 379.010504681056 379.019292266992 338.762 326.334 341.006 13 13 7860 2340.51291611615 980.16828918457 2229.2595 1049.17003038194 1664.14866727941 2549.13018035889 5649.6984375 7445.2923333333 5273.26588235294 5410.87157894736 5178.62799999998 4762.20499999999 7509.09090909091 6031.82599216037 1780.86319732666 1841.93999862671 3061.70483398438 1359.82921824736 1014.26814651489 1743.78749999999 7193.25000000005 30799.9976967259 13654.3133333333 3628.70083333333 11194.04 13295.0654754639 [M+K]+ 340.056 136 2 31 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Versicolorin C20575
M379T348 5.82881354777763 0.0105256136364972 0.00216450216450216 0.0217066548893699 0.00565386624040257 1 1 1 1.12044274121847 Sc:Vv 0.22789299395932 0.122728981899876 up 8496 M379T348 379.077291932774 379.075353156932 379.079956855451 347.611 339.987 350.097 17 17 16404 3723.4413495745 2570.92897033691 4058.36375427246 2259.14707292829 2354.83680013021 3091.45224609375 13267.38475 12441.85 16152.9204375 16230.1526666667 16410.7737 7882.06499999997 12211.7163157895 16344.6950000001 9147.29714285715 2500.97532552083 6630.585 10532.9289411765 7038.42346666667 4425.41198348999 14572.6533333334 7220.246 45179.1726666665 6541.3818359375 55344.9500000003 35556.3250000001 119 7 67 TRUE TRUE 0 0 1 0 - - - - - - 1 coniferaldehyde glucoside CPD-81 4 Ritipenem;Sulindac;Tetracenomycin;Fridamycin C14295;C01531;C12372;C12451
M379T379 0.155190845171689 2.5937299139381e-06 0.00216450216450216 5.2817775783788e-05 0.00565386624040257 1 1 1 1.29844097728862 Sc:Vv 0.0715649283397744 0.0474153973921843 down 8487 M379T379 379.006119034197 379.004574987117 379.007536420843 378.653 376.033 381.295 22 22 14771 15830.1051612903 26394.8788235295 20993.0968095238 38022.554888889 32666.0234999999 21242.0275 20600.239 19639.1663157895 20588.6860476191 23118.8105333334 20202.48 19664.2794117647 21117.3055555556 22312.8244615384 21382.355 24383.8239999999 52602.806 30956.4575 49461.0561904763 21960.1888235295 8006.83763930377 4903.16567095588 3879.86153846156 6621.44221898129 5387.40000000003 5151.31755873736 [687][M]+ [M+K]+ 340.043 [M+Na]+ 356.017 3 2 12 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Azothoate C19020
M379T46 12.650602866148 0.000250703678403276 0.00216450216450216 0.00115770744186462 0.00565386624040257 1 1 1 1.48730977172149 Sc:Vv 0.153961126423519 0.147009848804394 up 8501 M379T46 379.135380974729 379.126035121862 379.136863907149 45.688 27.985 75.942 37 25 42393 4190.12366666667 13202.922 29930.4088636364 3238.89356756757 10092.8414230769 8585.976 155988.68625 169241.869333333 113431.71047619 178798 170771.84275 127347.293347826 159650.712222222 128486.682684211 22855.5365714286 2830.36642105263 8817.95659574468 7269.31333333333 1840.50634384155 14877.9732413793 232127.000263158 190579.84795 203503.664 152695.354 119079.759166667 188474.781263158 [688][M]+ [M+Na]+ 356.146 79 13 102 TRUE FALSE 0 0 1 0 - - - - - - 1 2,4-diamino-6-ethyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine CPD0-1585 2 N2-Citryl-N6-acetyl-N6-hydroxy-L-lysine;Hydroxyvernolide C20333;C09477
M379T463 94.4867276689197 2.36866965562832e-08 0.00216450216450216 3.06026913639804e-06 0.00565386624040257 1 1 1 2.1878568628129 Sc:Vv 0.319207544436633 3.86120312410404e-08 up 8489 M379T463 379.017303727301 379.012896642625 379.019349404042 462.921 448.366 479.338 17 16 11596 489.220332095498 1020.57707977295 259.054306030273 740.22216796875 733.937201248972 714.459368537454 7993.50300000001 22336.6255384615 20416.1041176471 19773.732 19408.9966666667 22564.8323076923 9878.86526315793 20096.67735 2221.4805 932.695721794577 666.034444173177 1077.7 1117.66844626034 573.017168546978 42818.3512941176 56822.4423529411 40210.4308695653 72814.8212121213 29125.405263158 37285.0181764705 [M+H]+ 378.01 127 4 191 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M379T99 3.82208716101313 0.00398479867580911 0.00865800865800866 0.00981753521196306 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.0044250751826 Sc:Vv 0.230031572812541 0.0889968606990782 up 8502 M379T99 379.135684131622 379.133739914777 379.136382547273 99.3435 83.217 105.563 22 18 19584 41226.3419418335 15256.0457589793 33109.2690697674 17991.4124145508 27132.1816500788 145979.497924805 161236.103875 178659.002093023 148538.46128125 227520.365172414 224110.212516667 134448.7555 146024.0634375 227154.475076923 10685.4356923077 7133.67308188773 6620.22642857143 4737.9992 6303.7361928579 37483.3302116394 203832.167647059 364531.2665 266627.452040816 204407.822666667 152771.061071428 256993.137255319 [689][M]+ [M+Na]+ 356.146 88 13 163 TRUE FALSE 0 0 1 0 - - - - - - 1 2,4-diamino-6-ethyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine CPD0-1585 2 N2-Citryl-N6-acetyl-N6-hydroxy-L-lysine;Hydroxyvernolide C20333;C09477
M380T181 5.2039713371657 1.05368707562733e-06 0.00216450216450216 2.87429209933887e-05 0.00565386624040257 1 1 1 1.28654341969462 Sc:Vv 0.150983392328761 0.138321983603939 up 8535 M380T181 380.189817736154 380.188388266697 380.191951039843 181.4195 166.232 188.119 14 13 3391 1968.63522542318 3683.32384277344 3759.70183031487 2269.3702935791 2616.77819119967 2431.07703993056 9646.26842857144 9214.3585 11417.5140511649 12278.6007368421 8115.96709278652 8980.88533333333 9713.01955477397 8154.08584933811 3800.46207142857 2836.54924456279 3255.78762939453 3287.39618518519 1826.05527731088 1807.708 16531.8 18316.6863333333 23946.186097561 13466.44625 14864.2207058823 18462.6204827586 184 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Sudan;E-64 C19529;C01341
M380T274 0.170149512481878 0.000200385942427723 0.00216450216450216 0.000982049822894015 0.00565386624040257 1 1 1 1.40409463731607 Sc:Vv 0.413717689239642 3.18873813926119e-08 down 8524 M380T274 380.082151423653 380.080426805397 380.086638311372 274.1935 262.332 279.179 16 14 5126 13503.6481933594 9928.50285714282 18107.6910866185 11465.8257221423 15099.8258361816 17189.7545 12523.45 6888.41999999999 8234.66958770752 9250.3042035784 9676.29028320312 8570.09393749999 19633.9679324324 17487.1524210526 23867.3479846154 12489.8414611816 10494.9680625514 15133.5257142857 6765.80073684209 13735.59 12788.8606521739 9634.12125 2806.8075838956 6829.90238461541 3126.24807593936 8887.18842105263 15 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Protodeoxyviolaceinic;NS C21131;C13833
M380T317 0.221052579974074 0.00294074492812189 0.00216450216450216 0.00769515649230559 0.00565386624040257 1 1 1 1.31334035445198 Sc:Vv 0.319837956847461 0.290487498420123 down 8528 M380T317 380.106921361734 380.104507543268 380.108608342267 317.169 306.691 320.196 31 25 18113 128841.441818182 86649.7129411766 78295.8 72551.2137500003 133134.553628571 117797.730257143 110461.021875 62362.2316666667 44341.8958333333 60845.0605555556 49953.5856764706 77429.3657142857 51939.0289999999 50790.6666249242 62024.4628928571 61059.0764 87020.2039999999 63281.2529411762 88005.7794 45357.232 85201.9676129032 27921.8617391304 5192.00000000003 21302.2721052632 11354.689375 15354.7041666667 [690][M]2+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M380T373 5.42857447434919 0.000518788394559948 0.00216450216450216 0.00199849120407644 0.00565386624040257 1 1 1 1.18969453357964 Sc:Vv 0.030355376983531 0.013098178463206 up 8514 M380T373 379.873528557618 379.867904083543 379.877062041143 372.929 368.224 375.834 25 25 21192 31092.83775 3654.15733333329 13349.6815789474 15194.304 18419.5534285714 9624.72409090913 63430.4999999999 59185.028 58290.9348333334 55783.0890909091 57218.6309090909 58401.6926984127 57079.3093230769 53867.2236 4808.23664705884 13856.4794583334 7479.33599999999 14471.1056847206 7771.80211764708 21776.0658749999 76538.9468695654 52615.2685714288 77463.606153846 211783.478125 95861.6077777776 95151.8859259258 3 12 5 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M380T45 16.7165126811983 3.1364224045083e-08 0.00216450216450216 3.51681584135433e-06 0.00565386624040257 1 1 1 1.62962277909231 Sc:Vv 0.123043278495554 0.123809280676063 up 8529 M380T45 380.138724868827 380.135114324483 380.140533590955 44.9335 40.558 68.36 22 16 10382 2203.71856180827 995.447716236115 2824.48918745253 1209.02330038283 2056.18915557861 1756.9960960812 28169.3830555556 34864.1635 23544.2216 35131.43575 31835.934 28860.678 31271.7568181818 29130.21 4509.09277777778 8017.09906768799 2649.18247363442 1509.8513356259 1643.93174107869 3217.34777777778 59591.534125 44205.4780588235 44709.9157894737 31848.3 22660.1388 41191.1805217391 [688][M+1]+ 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 Fe(II)-nicotianamine;chelirubine CPD-10157;CPD-9893 2 Fluotrimazole;Chelirubine C18939;C06327
M380T461 7.72730534249963 3.67975311365679e-05 0.00216450216450216 0.000299604275327306 0.00565386624040257 1 1 1 1.23497917076092 Sc:Vv 0.460958469067427 5.57490481707477e-09 up 8520 M380T461 380.015190733602 380.01090238765 380.022041188543 460.677 447.157 480.359 14 14 2741 924.149861145019 1347.50307692308 1992.40500640869 1422.97728689093 1247.63818664551 862.07279245477 965.087157894739 5665.79975000001 8813.51566666668 5592.75790909091 6060.07694117649 11274.8368 6972.94418604652 6066.23406250001 1068.4780960083 1208.9333597819 484.114347759046 573.531330871582 902.602688598633 564.812927246094 7405.70454545456 12973.2416666667 4789.0846153846 15467.517037037 3630.39355555556 8118.67692307693 54 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aristolochic C08469
M380T493 0.103391203494539 0.000662448094186641 0.00216450216450216 0.00241725705876857 0.00565386624040257 1 1 1 1.45014712454335 Sc:Vv 0.529926048860885 0.130280615100116 down 8515 M380T493 379.902501917916 379.901296692897 379.903510309026 492.9515 483.071 504.981 24 19 6835 45909.1034999999 16920.8849 50680.4307692308 37111.8699259259 78466.7056226415 52162.4594117646 22193.6085185185 33942.3478947368 66738.4156790123 34897.3124324324 36624.3872727272 21102 14852.113375 19684.5937775643 45612.2396551724 53534.2881081082 19657.4784 44189.57455 39034.5036976745 71584.1415227273 6292.60511918501 3263.3983039856 6588.33185798891 615.56162516276 4771.86169827369 1608.95260765439 144 11 47 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M381T157 0.217221778268781 0.000298526913316643 0.00216450216450216 0.0013169909643016 0.00565386624040257 1 1 1 1.13797311140147 Sc:Vv 0.394296611650161 0.208001416115857 down 8568 M381T157 381.172184904715 381.170131592421 381.173791357016 157.411 138.062 164.483 25 19 6493 47649.2621590909 19077.64432 58360.6038461538 16203.621 29603.7934883721 44488.8219230769 7318.00942105263 14753.2128888889 9412.40941176472 14034.0910384615 14482.7354893617 18203.3867826087 26828.1302325581 15298.5952380952 35480.0196818182 29550.7692307692 78974.9267924529 16506.133 6112.11584698712 48478.0057391304 11929.1056315104 14035.8383426666 13634.1196212769 11640.0049552917 11665.6715275691 9672.87711181641 125 3 68 TRUE FALSE 0 0 1 0 - - - - - - 1 (E)-1-(glycylcystein-S-yl)-9-(methylthio)-nonylhydroximate CPD-12406 2 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol;Scarlet C15050;C19520
M381T258 0.224608551897009 0.000102014601476423 0.00216450216450216 0.000600284731204858 0.00565386624040257 1 1 1 1.15568371360669 Sc:Vv 0.549069580190308 2.45963899613339e-08 down 8551 M381T258 381.078601940684 381.06497557833 381.079371831622 258.422 245.661 262.525 27 25 45701 467365.708892857 330561.517142857 316934.531750001 505589.100930233 552583.271878049 382540.366634147 22490.7735294118 180123.340857143 307812.9054 312314.9436 322880.136090909 171311.494714286 129180.954 392772.344513513 182662.747682927 206332.613842105 186678.725472344 491226.451930233 240595.435052632 265109.629159091 65579.8401842106 124164.15162963 125953.363555556 70427.7497368422 116456.036086957 75486.25875 [M+K]+ 342.115 63 22 92 TRUE TRUE 0 0 1 0 - - - - - - 14 galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 36 Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336
M381T317_1 0.218883713793134 0.00165911898018019 0.00216450216450216 0.00490970597784509 0.00565386624040257 1 1 1 1.28440521552988 Sc:Vv 0.43142278842415 0.167995121871126 down 8541 M381T317_1 380.608791195322 380.600377273189 380.612388061949 316.5685 296.31 319.957 28 23 5332 22532.9060000001 38035.7868965518 26052.8334615385 19244.4387500001 37487.6984722222 23655.834 25557.5047272727 21927.9348 16396.9135000001 7613.0425 13118.6321363636 16198.1471578947 15283.445882353 4953.27673333334 17645.1588571429 16540.8011052631 23657.8085714285 29040.4534482758 22955.387 22486.6541794872 22146.8616216216 2966.96400000001 2072.88261081861 6179.9 3151.92416779891 5946.72838846842 [690][M+1]2+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M381T323 0.26912123324922 0.00052429399965734 0.00216450216450216 0.00201441978887953 0.00565386624040257 1 1 1 1.15133776563336 Sc:Vv 0.0586536830560903 0.00586246268189631 down 8554 M381T323 381.078594286222 381.064895843925 381.079625150347 323.0215 306.445 325.643 30 24 200994 526785.266958332 466547.827916667 530610.910357307 456187.0824 585457.31375 406236.49131579 406956.966 423155.757118627 441076.315052632 401607.284210526 416536.149473684 465458.235999999 406552.688888889 391420.3995 388546.517333333 430596.016157894 529169.668210526 519816.635789473 356669.867631578 684515.976842105 312895.747894737 165463.415789473 61544.0900000001 150405.703736842 111002.487 122943.568947368 [M+H-2H2O]+ 416.092 93 7 68 TRUE FALSE 0 0 1 0 - - - - - - 1 O-sinapoylglucarate O-SINAPOYLGLUCARATE 0 - -
M381T372 5.38228434661239 0.000185585011145624 0.00216450216450216 0.000926506571566497 0.00565386624040257 1 1 1 1.19409932034565 Sc:Vv 0.0897124449179499 0.0664899852241452 up 8552 M381T372 381.079028774336 381.078074829547 381.079702073137 371.968 368.231 380.084 26 26 6089595 8130464.56125 6117233.65647619 6090760.66768966 6385569.06943591 5991746.39482758 4333007.49036734 25479385.4916522 21659350.776 20637948.8128696 24492089.207 20728721.0718182 20534675.023913 19415144.2059167 19721763.9260833 5323041.7952 5692731.10216667 3660819.7367742 3540261.072 3584678.202 7078070.58400001 29388583.53225 20593401.8539131 33037364.4352258 81825777.6454159 39747488.9828571 38256175.1749629 [692][M]+ [M+K]+ 342.116 3 25 429 TRUE FALSE 0 0 1 0 - - - - - - 15 α-ribazole 5'-phosphate;galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose ALPHA-RIBAZOLE-5-P;CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 37 N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole;Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose C04778;C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336
M381T39 3.61874964819304 0.000425330173009428 0.00216450216450216 0.00171515264945354 0.00565386624040257 1 1 1 1.07641485347705 Sc:Vv 0.322635497260115 0.296917383510618 up 8562 M381T39 381.132456086505 381.130252100135 381.139498380768 39.3775 28.742 46.069 24 20 7860 9803.22283333334 3706.74327272727 3149.25 2107.07735294118 3933.50494490729 2688.7731022305 7697.20421052632 13890.6026666667 5148.88041176471 12526.08075 10348.1101726733 7199.77643478261 10484.2756908417 13750.5661923077 1920.89642857143 5303.10023460388 2969.6672 2265.72885714286 3020.17838729055 3893.9676 16817.5967142857 26509.524 17361.799 29965.65 31499.192631579 37454.1525 [M+H-2H2O]+ 416.151 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 1-Acetoxypinoresinol;Lophotoxin C10544;C13680
M381T484 0.186882631910268 0.00121210189504845 0.00865800865800866 0.0038473763445153 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.14468097809735 Sc:Vv 0.284893223639759 0.240026998480008 down 8547 M381T484 380.982082883795 380.974836217926 380.983975668523 483.603 462.02 499.64 23 19 5337 21154.923 3256.708 21892.0503 20986.1283635678 23981.4080625 17779.7294736842 18458.6073913043 10043.9271598484 10252.5793350883 9265.86277777776 14433.4995454545 10708.88225 16167.2521153846 17972.1605777778 15227.142069941 15131.8110776155 809.959428571433 12380.5375652174 10635.6678891389 11199.7018181819 6640.76000000003 6969.52187499999 3821.23087499999 11053.1119130435 2995.67362499999 4091.62285714286 [M+H]+ 379.97 131 1 137 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M382T211 0.212515653115879 0.000135537971093815 0.00216450216450216 0.000742207697321838 0.00565386624040257 1 1 1 1.21427522574864 Sc:Vv 0.130493042971628 0.130378798823996 down 8593 M382T211 382.115546093703 382.113225603473 382.117318228405 211.3665 209.521 215.986 14 14 2536 7508.26500000001 5735.74218749999 7967.94799999999 2990.33533333333 6334.34953846154 8177.2375 3472.73666666667 3129.53517647059 3554.268 3784.00625 4401.0464117647 3144.17999999999 3232.92649841309 3786.42338867188 1072.92857142857 786.324991079477 786.838052113851 1535.25375 1364.09764705882 1793.14245605469 2012.50268554688 1905.59823843149 573.078747558594 1949.34281594413 1984.03731043199 2538.09566688538 152 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Penthiopyrad;Dimefline;Acrinol;Sulfometuron C18482;C12717;C12677;C10955
M382T260 0.176908204323761 0.000477833462417877 0.00216450216450216 0.00188077938320957 0.00565386624040257 1 1 1 1.32293608149649 Sc:Vv 0.433257612942774 2.05653275244033e-08 down 8587 M382T260 382.081739595902 382.076043966815 382.083136755419 259.6145 250.78 275.771 28 24 7363 74368.7631428571 57184.898 48339.6282352942 79507.8258536585 82420.9890000001 36138.1263157895 11563.1009 28198.7686956522 47381.3834411764 42297.8206666667 41291.32332 29498.6408888889 29593.1649056604 62109.1106756756 35671.2714309692 33498.1755 22445.0888181818 79595.04528 39369.8340185185 42090.007 3448.82153846152 21709.96 22149.9401142857 16127.9224090909 17722.77104 15478.5255652174 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Metsulfuron-methyl;Tribenuron;Celecoxib C10946;C18900;C07589
M382T278 0.204757539501073 0.0177972854048441 0.00216450216450216 0.0337405829678091 0.00565386624040257 1 1 1 1.36197080443844 Sc:Vv 0.47057953654381 0.0313353880479269 down 8585 M382T278 382.065516490527 382.063924109762 382.069258108211 278.4315 276.104 280.608 14 14 5810 16861.2266666667 8601.04076923075 7980.93500000001 20411.7287679036 10429.3234137931 7602.5955555555 28527.0627777777 16706.2972631578 8561.97485890108 10386.2732727273 9274.38478190104 8103.84115384613 13743.2400878906 14067.2641642253 6249.62399999997 9037.09499999998 18685.5227030436 8621.13119999999 8320.56306666666 28147.2626953125 17703.1422222223 6436.21751573351 359.156127929688 9359.09495785362 357.943115234375 3931.19274184283 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M382T30 34.757872043761 2.23670977099069e-05 0.00216450216450216 0.000209089266423316 0.00565386624040257 1 1 1 1.96319030739574 Sc:Vv 0.0625075625966336 0.0434565066369194 up 8597 M382T30 382.139391166572 382.137089946061 382.140284194215 29.886 28.861 43.213 16 16 15379 2791.14 1225.10103934152 303.868061701457 668.776802960564 1213.12568366528 1409.53030866735 10309.9246578947 9604.904375 8808.90027272727 9884.2383 8831.862 8672.53538461539 8947.64784210527 8076.3625 2048.58748855591 1388.5286730598 2004.77764892578 1167.11989470089 539.666000000001 636.912373150096 41324.7455555555 42932.6266470588 70583.1163888889 52632.7165 53756.568 56492.7975 [M+H]+ 381.138 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M382T304 0.0627888146065189 4.48322789301471e-05 0.00216450216450216 0.000340719523840814 0.00565386624040257 1 1 1 1.67250945566582 Sc:Vv 0.509703853009153 1.33421477737083e-08 down 8583 M382T304 382.044157735311 382.042896728261 382.053844469746 304.496 302.588 319.476 25 22 43174 47752 208592.798604651 61761.8925 139476.7197 75520.5164999999 123955.936105263 165297.9504 142094.826761905 118477.978042553 77856.8766666667 58912.0491363636 86192.4539999999 74840.674090909 13525.8142857143 104017.393916667 101498.23508 134073.088111111 110703.14125 99135.946590909 108197.436980769 11943.3123076923 2522.16857142856 3385.37069424716 8977.92939104353 3371.13362815163 4639.81061189071 [699][M]+ [M+K]+ 343.077 50 13 320 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M382T335 0.348060988404349 0.00610286129214377 0.00216450216450216 0.0138382526927164 0.00565386624040257 1 1 1 1.01819644860789 Sc:Vv 0.188187015766258 0.128358300420481 down 8578 M382T335 381.958821396424 381.952189389975 381.96113320293 334.62 322.871 338.613 15 14 1624 2594.82510375977 3912.95333333336 4201.30075 4675.07636842105 2706.73411764705 3402.51999999999 1748.02799999999 2445.54969926314 2360.83470153809 1697.48543548584 2357.47925 1579.3575 1610.59020996094 2135.02452780984 1953.86801979759 2380.54176746715 1736.734375 2552.11105882353 1775.10833333333 3183.62727272728 2199.5011138916 1302.696 1926.33602627841 435.019500732422 943.877563476562 2873.23125000001 [M+H]+ 380.951 78 2 22 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M382T353 0.0992562353104214 0.000657333166987921 0.00216450216450216 0.00240606041229047 0.00565386624040257 1 1 1 1.36929422784455 Sc:Vv 0.273369592124669 5.40783095511425e-08 down 8580 M382T353 382.008499186302 382.001126418139 382.009236746449 352.547 349.52 355.314 17 17 11354 16635.2131764705 7298.81270588234 2593.28 26402.3564705882 29375.6513684211 14827.6020625 5426.34925000002 8807.89799999996 5899.10315789472 4316.59698486328 3899.64630998884 5883.81818181818 6581.57286189153 4150.1053138146 21772.5021428571 49646.5714285715 12021.08 4236.63538461538 24174.22145 17121.5255538462 4165.29028320312 2300.46179999999 2488.01422119141 824.035840715681 2683.01236196665 2790.16885141226 [M+K]+ 343.043 49 4 22 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M382T372 4.99812235750719 3.15268737431251e-06 0.00216450216450216 5.99775816501492e-05 0.00565386624040257 1 1 1 1.19359057748257 Sc:Vv 0.0890640286756174 0.0889597316298705 up 8586 M382T372 382.082648679101 382.081532497945 382.083320574236 372.161 368.231 378.254 26 26 955625 1144871.84665385 684576.59111111 872880.030925927 813760.741199999 860700.673000001 545499.43 3713340.25583334 3240129.55 3181968.9026087 3322241.65565218 3681285.63446154 3197647.14565217 3942332.45818293 3019974.22095833 816750.621199999 687626.073846155 523975.896774195 512046.990000001 1251515.29374648 861703.258592591 4468546.18686365 3227114.37272728 4787143.99384614 6337673.02058822 5994716.26666666 7025225.82440217 [692][M+1]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Metsulfuron-methyl;Tribenuron;Celecoxib C10946;C18900;C07589
M382T380 98.1784288410835 0.000236676150613545 0.00216450216450216 0.00111354449720245 0.00565386624040257 1 1 1 1.86097080840033 Sc:Vv 0.224383077093664 2.33662690232488e-08 up 8584 M382T380 382.047105484565 382.044214584329 382.049435715688 380.083 378.016 381.894 20 20 955625 19119.8114745763 14749.5927857143 20399.0299444444 19100.115 20214.0306666667 12200.2547058824 21475.9447826087 10361.8967777778 14260.4363076924 18304.155 16465.76625 15222.5926341463 18153.5538461538 11533.1291 6711.38139130435 5463.96363636363 8005.16785714287 6778.72653333334 5884.20000000001 9724.76458333333 690795.635784912 388119.173400879 1560542.3203125 7936119.89917183 1747581.49025726 1910228.63630867 [M+K]+ 343.084 23 9 250 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Coenzyme C04628
M382T479 10.8391775914656 0.00237791328250962 0.00216450216450216 0.00652289464826543 0.00565386624040257 1 1 1 1.26420631008989 Sc:Vv 0.610840932112529 0.0491599016555653 up 8605 M382T479 382.475046144244 382.46950117584 382.479892272002 478.862 475.191 502.6 22 20 5141 2151.83571428571 157.834313132546 146.249200994318 1214.0782 2488.00173672763 4147.07142857143 11529.6677272727 22005.647969697 30849.4661818182 28337.4315 32252.561 48634.9919354838 71465.945523077 13458.1937 2417.28375 90.0861981709798 85.0327056884766 1735.5734375 629.229090909091 1887.47593091882 37257.143483871 42998.3775 16378.4133333334 7664.07815999999 12033.9942857143 20583.7572 [698][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M382T498 0.121098834028826 8.64687525302304e-05 0.00216450216450216 0.000531701424423597 0.00565386624040257 1 1 1 1.36063275750509 Sc:Vv 0.383546289829579 0.268366152661031 down 8577 M382T498 381.900389415812 381.897407862264 381.901492785555 498.104 488.619 518.515 18 14 2462 18564.5761052632 5466.02740740741 17985.6923076923 7030.23419999998 27721.6966666666 18306.3703703704 2672.3887826087 7754.23037719727 4558.1919375 8711.56549804688 8151.1925951087 7344.86191304525 4993.07084722104 3573.48634033203 12362.6961764706 7769.16000000002 8566.1376923077 16435.6014347826 17281.6749268293 7208.59380000002 1308.06649414063 1300.51615397135 1149.80522155762 1150.4792015439 1631.29596679688 580.538700000008 82 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M383T263 0.169251441736707 0.000117686934674739 0.00216450216450216 0.000662982889780024 0.00565386624040257 1 1 1 1.37787523221789 Sc:Vv 0.0865915970336524 0.0518409921720858 down 8619 M383T263 383.115902692239 383.114887189896 383.125122548344 263.028 257.843 277.657 16 13 24215 209291.772857143 229734.364268292 221212.624404255 218237.876358974 208161.366707317 150974.166571428 90503.9605 89138.8297158266 107413.297219527 95161.8726123628 103188.286736093 89341.0357133914 87213.8418869018 88059.8366632229 116716.588051282 158317.880717949 136000.40575 173321.096627451 170638.529303371 127569.64316129 56089.2043914795 41385.7642822266 13471.92 43238.5145827073 50385.0717907417 46303.5474481997 19 11 352 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Austrobailignan;12-Deoxyaklanonic C10546;C12420
M383T304 0.241163145241283 0.00265236413767224 0.00432900432900433 0.00709691514943389 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.10473042292101 Sc:Vv 0.468586257831499 1.09829367076401e-08 down 8606 M383T304 382.616715417681 382.615667084043 382.620649004128 304.201 299.326 307.26 17 17 6835 23915.6963125001 21708.446631579 19229.0974666667 5145.02500000001 12549.3112727272 11427.0348 16540.5733809524 13722.6554347826 9182.54371428572 6047.11181250001 5364.14620689656 10822.2124736842 6466.96041666665 4006.71693333334 2827.17692307693 6104.07062530518 3298.99757142858 4686.66264705883 4725.70115089417 8656.08869485294 6476.82678222656 2396.37780761719 1116.80331802368 2888.55651855469 3702.03710039924 4590.57770852482 50 1 138 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M383T33 4.82692803284181 0.00178971568391083 0.00216450216450216 0.00520318676947073 0.00565386624040257 1 1 1 1.17096053726742 Sc:Vv 0.198669735744235 0.12020131667665 up 8627 M383T33 383.183488008527 383.175820956866 383.185261277305 32.793 30.444 41.667 16 16 11089 2568.20632298787 2125.3100060683 1507.764 3834.45152282715 2782.42456521739 5148.4735534668 6107.817 5682.43141176471 5448.39076190476 8044.38083333334 6684.95529411765 9011.12133333334 7666.43033333333 8373.57533333333 7427.42583633872 4158.11888071696 3916.17883733114 3682.09780311584 3572.96798451742 2373.36670851707 9765.04263157894 9904.60405882353 30081.4016470588 10817.1675 38295.7964117647 26612.6097435897 [M+Na]+ 360.193 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cortisone CORTISONE 6 Cortisone;Aldosterone;Prednisolone;Cinerin;Tricyclodehydroisohumulone;Aldosterone C00762;C01780;C07369;C09846;C10723;C18039
M383T372 4.9384643118228 0.000517839071407317 0.00216450216450216 0.00199623996300003 0.00565386624040257 1 1 1 1.10156523924086 Sc:Vv 0.175706888918886 1.45555997997842e-08 up 8610 M383T372 383.078274353835 383.077410495213 383.079665185744 372.017 368.231 378.854 26 26 581484 667657.277703703 448551.1 529681.024370371 538140.486216216 523141.400689654 361190.055076923 2989080.19314634 1902983.404 1907138.74017392 2004147.62086957 2027530.87971429 1953414.88260869 2583901.48623158 1852038.21220833 490342.5835 483333.752571428 347967.9953125 304775.035793104 351933.832378378 530237.040428572 2726531.22169566 1941853.95000001 2924689.7645 7139888.29513512 3556861.3137037 4368835.60051613 [692][M+2]+ 3 2 23 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Bikaverin;Nogalonate C10306;C12416
M383T39_1 10.3057850810585 0.00107609214960708 0.00432900432900433 0.00350266207168618 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.29064895285725 Sc:Vv 0.152426901444313 1.39479955406947e-08 up 8622 M383T39_1 383.147874158259 383.145529643104 383.149693911769 39.182 28.674 61.677 37 25 108258 22323.6891428571 8936.49616666667 19130.8021081081 17023.7586938776 19595.7532564103 12273.3 21023.1356875 17656.3073076923 17827.0956875 22879.5 23135.904 14741.7114285714 22032.9375 20703.538125 3861.45416666666 3409.15882352941 20902.3003269231 6376.37 5277.13303756714 12867.9141176471 42781.0586666666 290182.194631579 442078.416809524 286687.9475 304681.1415 327575.280789474 8 7 584 TRUE FALSE 0 0 1 0 - - - - - - 6 (-)-lariciresinol;(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)tetrahydro-2-furanol;(+)-lariciresinol;(R)-laudanine;(S)-tetrahydropapaverine;(S)-laudanine CPD-8908;CPD-8911;CPD-8907;CPD-15937;CPD-15798;CPD-8924 9 Licoricone;Triptolide;Euponin;Fastigilin;Molephantinin;Multigilin;Lariciresinol;Dibenzo-18-crown-6;(-)-Lariciresinol C17765;C09204;C09449;C09452;C09513;C09514;C10646;C14289;C20454
M383T41_2 3.2087117815502 0.00841006500516567 0.00865800865800866 0.0180169705294702 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.03364256885179 Sc:Vv 0.725681695968898 0.110310918440087 up 8628 M383T41_2 383.202533793732 383.199811436823 383.207305126216 41.202 38.293 56.361 15 14 9266 2511.14857142857 2661.4435 6003.8471698761 4731.14251239483 1330.21636363636 11466.2208935664 2330.35761538462 3525.7432 1642.23825 7951.83510262626 7925.39978027344 1921.16007692308 3015.9525 1503.38442857143 7648.42128205128 5723.73006411961 3300.5115 2214.68866666667 3407.3466875 3563.32476923077 7179.64438165937 21782.4815086952 16366.857027494 11456.9725341797 15080.2512430044 16090.4628413518 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 isopentenyladenine-7-N-glucoside;isopentenyladenine-9-N-glucoside CPD-4602;CPD-4603 3 9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione;9-Fluoro-2alpha-methylpregn-4-ene-3,11,20-trione;Trimethaphan C15148;C15271;C07174
M383T417 4.59648222266132 3.08706137657161e-05 0.00216450216450216 0.000266089300618419 0.00565386624040257 1 1 1 1.17152550350851 Sc:Vv 0.0685210635608905 4.73418773725012e-09 up 8614 M383T417 383.093728918516 383.093279724499 383.095154047622 417.236 411.463 417.995 23 23 65408 57010.1418181818 72107.2075 73491.028 30298.4727272728 41478.8160000002 35628.7031999999 117550.5565 98353.7454666669 95552.4548000005 97187.3608398438 97799.2705993652 108591.236470588 103982.2 106617.545263158 51369.9734545456 46478.6901999999 74209.0939333333 34176.2279999998 10217.25 43760.172090909 230253.13888889 351345.990285715 442890.349599998 313446.01526087 205911.947021484 359515.738181818 [700][M]+ [M+K]+ 344.128 14 9 124 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 WIN54954;Cibarian;Coronarian;Melibiitol;Clusianose;Benzoylprop-ethyl C06493;C08473;C08474;C05399;C08254;C19044
M383T478 16.9610261960869 0.000694668131631657 0.00216450216450216 0.00250835786965399 0.00565386624040257 1 1 1 1.43810207366306 Sc:Vv 0.589474029873523 8.58338460664652e-09 up 8636 M383T478 383.473944294405 383.471699161737 383.475281127307 478.099 474.206 492.735 17 16 3237 1032.31141357422 0 75.1666625976562 1367.23457336426 1068.10857421875 2419.22545454545 5072.446 10111.6181818182 13726.3329 17423.8659629629 18424.4644615384 31654.312 27027.0400000001 6067.94114285715 1549.36803377592 128.282217520255 133.216353706692 557.497500000003 507.344375610352 737.256943922776 21855.7323076923 16832.422 11731.2954545455 20926.8116862745 5647.46411764706 12768.5855217392 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M384T31_1 33.7211420937379 4.52056990825882e-07 0.00216450216450216 1.63533355111997e-05 0.00565386624040257 1 1 1 1.84530215565092 Sc:Vv 0.100945212939958 0.0730841816750661 up 8653 M384T31_1 384.153945683765 384.147536715001 384.160898062248 30.749 28.674 53.397 23 23 59118 4877.76666666666 1380.64904642105 7228.92 5358.656 4160.52923076923 3770.68364705882 34299.3172222222 31749.7686470588 37528.2703125 32375.0773684211 33479.4144444444 27872.8666666667 30763.6175789474 27003.48 2488.88 664.263000000001 3305.77815326891 2220.43213636364 4040.71245002747 4745 117773.191052632 151403.108368421 239920.490526316 150392.775789474 171216.806 203414.265 [M+K]+ 345.185 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M384T31_2 11.8479288020489 9.48340467764092e-06 0.00216450216450216 0.000120276579066909 0.00565386624040257 1 1 1 1.57767405987977 Sc:Vv 0.190106792152872 0.0320872116429613 up 8657 M384T31_2 384.192015125777 384.189492092841 384.194236629189 30.842 29.342 41.913 15 15 10221 1448.07111111111 874.080119132996 1740.59366120232 2565.75639486313 2069.52612304688 2242.31271972656 12893.927804878 8921.54442857143 7397.9952 13095.8228571429 12973.3617391304 10279.9367307692 11229.1587931034 11910.421 3757.17039744059 3380.9669158038 2183.22750616074 2304.56259110395 3678.59687960148 1279.65839935752 20540.3 17971.41 45607.2938888889 13067.7152941176 42353.0233333333 35728.3026315789 [M+CH3CN+H]+ 342.153 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M384T313_1 0.25368126854075 0.000998705531330295 0.00216450216450216 0.00330676589229535 0.00565386624040257 1 1 1 1.12529789504602 Sc:Vv 0.359182451319191 0.144324046492242 down 8637 M384T313_1 383.605907163532 383.600381419573 383.609142319603 313.3565 311.146 317.042 18 18 11028 38831.1668181818 28171.1365 48941.6438116776 18789.386 22019.6388571428 20537.3589473684 15772.7330526316 13184.8838333333 14117.124 14173.8429473684 8678.15266666665 8860.83640000001 5539.58159999998 5951.00718994141 5496.24399999999 6405.03425000001 13829.8282352941 16478.0025 21469.1415555555 15905.7496153847 12815.6579589844 7677.09610748291 2086.46785736084 7559.09026778372 2578.08068847656 4211.27002563477 [M+H]+ 382.593 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M384T372 4.20688741592297 0.00074002203492703 0.00216450216450216 0.00263569798989309 0.00565386624040257 1 1 1 1.02645182223587 Sc:Vv 0.0883588234020469 4.21928710201296e-09 up 8643 M384T372 384.08147518384 384.08013849288 384.082574002825 372.104 368.231 379.484 26 26 78659 104157.481535714 76291.7841891893 71927.3726086956 76662.2277142858 98698.2964871796 55878.175125 309426.767999999 276060.946 283228.556869566 284520.031304349 270059.634782608 286083.469565217 349313.90232 268033.056375 57990.6404482758 64611.567814815 64095.1953333333 55672.5778285714 77545.1286486486 85504.895108108 385345.29952174 279805.295454546 419511.804250001 1105612.82973077 493423.112962962 483461.962370369 [692][M+3]+ 3 19 20 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Pantoprazole;Isofenphos;Candimine C11806;C11002;C08520
M385T164 4.77895877113281 9.04596268678619e-05 0.00216450216450216 0.000550395573200043 0.00565386624040257 1 1 1 1.11836649270967 Sc:Vv 0.244698365904732 0.249654542776095 up 8678 M385T164 385.145900303138 385.14365357039 385.147275497783 163.975 157.228 170.183 25 22 12986 9596.06400000001 4439.29794117646 12180.3186243231 13945.1552820206 10192.854 11523.6935144373 101743.129285714 53608.0865263158 68615.9662941177 51479.9046 96438.48828125 70004.6477419355 69545.3557333333 83780.9753793103 32764.7157894737 26313.1498823529 68397.300888889 32014.6964210526 8506.038775 22003.752 127946.748086957 68979.8736666667 36256.2619776045 82031.3524285714 33701.5411071429 73823.8062857143 [697][M+2]+ 33 9 177 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Macrozamin;L-Alanyl-gamma-D-glutamyl-L-lysine C08504;C21160
M385T231 0.0281828098453799 1.63537001337212e-05 0.00216450216450216 0.000171540146876562 0.00565386624040257 1 1 1 1.99339944546098 Sc:Vv 0.562725810479541 3.81450525844728e-08 down 8659 M385T231 384.952131741242 384.949940811898 384.955783699696 231.492 228.441 238.25 18 18 6739 4257.16978571428 17139.9 11501 4110.24058333334 4204.70142857144 12871.2014666666 3912.61675 2677.38545454546 1898.05 2219.23 1443.267 956.889375000001 1457.70714285715 402.383144031871 1070.93454545455 7243.76765789474 240.156567043728 1839.852 2021.32583333334 2139.71385714285 616.384872436523 119.405047607422 213.344435258345 130.423513793945 544.727249145508 451.849254261364 200 2 449 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M385T249 12.6115475622887 0.00296673385484541 0.00216450216450216 0.00775108665142611 0.00565386624040257 1 1 1 1.4411160187093 Sc:Vv 0.251303354081734 0.10553042804386 up 8679 M385T249 385.146405192371 385.139394939625 385.150078111142 249.296 240.858 261.796 23 20 27511 977.490800000005 6850.93210220337 8401.0991692794 6424.81142857142 3640.42411764707 5938.899 20156.893137931 19702.7343157895 16087.7103 19570.7778571429 14659.6923529412 19743.8166666667 19450.8750555555 30507.1745454545 8904.94357681274 8937.79364776611 10086.800858347 6011.34166463216 5089.91210526317 5294.03068181819 27006.112875 34867.1770588235 299478.021276596 28718.3531249999 231252.61886 121193.73 [M+CH3CN+Na]+ 321.137 68 11 177 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Acronycine;Pyriproxyfen C10632;C18605
M385T279 0.172250717345783 0.00068231758871314 0.00216450216450216 0.00247669277261512 0.00565386624040257 1 1 1 1.3047447473307 Sc:Vv 0.520270381190504 0.125598514003236 down 8675 M385T279 385.116170167022 385.113872318934 385.118549493868 278.964 277.793 281.944 17 17 14695 39026.3930217391 17094.674925926 55814.50555 9372.13684615385 22290.3932608696 15769.3724999999 24556.9719230769 22680.4052999999 10285.58565 9665.56878571425 8671.58666666668 13756.10688 22355.1444208054 35319.7233123779 10668.3575 12127.5537109375 13979.7264444444 14263.946875 9973.72785295759 27649.5696 26700.4265718006 25656.0643959045 17563.7017094539 5807.53319999999 11221.6725219727 20534.1720352173 [M+H-2H2O]+ 420.133 45 2 458 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione C14918
M385T313 0.266859762517965 0.000953690614684531 0.00216450216450216 0.00319810055814205 0.00565386624040257 1 1 1 1.12382513719772 Sc:Vv 0.332973988440629 0.0298738647450221 down 8682 M385T313 385.159651883571 385.158434390998 385.165031413627 312.566 305.065 315.926 21 21 23637 58007.7045000001 37498.3028888888 31625.2841666668 33917.824 45763.1741111112 25781.0274545454 13156.1363750001 24840.9342857142 34035.2166 40486.0787692308 36499.0255384616 24205.047 20386.5397142858 32573.03 20070.26 15617.28 20670.0970909091 18169.0160869566 48181.3631999998 36645.2418461539 20397.0714416504 6208.60509314904 14463.5156521739 5339.34330866887 12050.1312343052 7171.98008728027 [M+Na]+ 362.174 38 2 253 TRUE FALSE 0 0 1 0 - - - - - - 7 gibberellin A38;gibberellin A36;gibberellin A25;methyl gibberellin A34;(-)-secoisolariciresinol;gibberellin A19;(+)-secoisolariciresinol CPD-6203;CPD-6201;CPD1F-84;CPD-12350;CPD-8909;CPD1F-96;CPD-8910 11 Gibberellin;Enmein;Shikodonin;Deacetyleupaserrin;Eupatoriopicrin;Fastigilin;Heliangin;Gibberellin;Secoisolariciresinol;Propyl;(+)-Secoisolariciresinol C02034;C09090;C09184;C09395;C09442;C09451;C09474;C11862;C18167;C19145;C20456
M385T318 0.223078849531091 0.00458243774934021 0.00216450216450216 0.0109637201096852 0.00565386624040257 1 1 1 1.19690983869844 Sc:Vv 0.438598124252557 0.297403981112091 down 8658 M385T318 384.602417553782 384.595574495583 384.603976558912 317.5915 303.238 321.087 16 15 3075 13910.3106451613 12868.7683333333 6103.89000000002 9622.64352631577 9419.82085714288 8025.41808333335 5152.98052941176 5805.55075 7022.93593749999 6477.52890205383 2071.3142857143 2249.49023529412 2564.25733333334 4343.97291056315 7122.24179077148 5663.18797607422 1868.08888888889 8313.522 6757.8645 8692.62438392639 6702.0219136556 3349.47863769531 1288.32687174479 5991.60579833984 597.697334289551 2525.55816650391 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M385T323 0.195205620651896 0.000267937776398192 0.00216450216450216 0.00121533350197282 0.00565386624040257 1 1 1 1.35793785310176 Sc:Vv 0.107064163110384 0.0199199442092937 down 8663 M385T323 385.009809676375 385.008199882627 385.015803542608 323.258 308.904 326.116 25 23 13468 43399.4951666667 24127.2171666666 26407.4615384615 33464.0988888888 40143.3057142857 27345.4021428571 22048.9633333334 18103.638 16724.19996 15052.0570588235 16220.4182727273 17004.4428749999 16127.6395454545 16245.6986111111 23246.0175789473 24046.75 19090.3163076922 22237.1975 17428.6874999999 21666.0683076923 9092.23200000001 4521.59999999998 5772.39176940918 12708.321879069 3117.50230769231 12522.7722167969 [M+3Na-2H]+ 318.064 [M+H]+ 384.002 93 1 69 TRUE FALSE 0 0 1 0 - - - - - - 1 p-nitrothiophenyl-β-D-glucopyranoside CPD-19579 1 Prekinamycin C12393
M385T373 3.95199618493936 0.000103504568500916 0.00216450216450216 0.000605123427083673 0.00565386624040257 1 1 1 1.0413230339115 Sc:Vv 0.0591998832900145 0.0548086692501481 up 8667 M385T373 385.081983435582 385.080772322702 385.087081396199 372.853 361.367 378.254 23 22 17771 34906.7956666667 18426.8060888672 28292.034673055 20777.9861538462 24023.8031785715 14569.7172194261 70268.8598333335 65004.562 62862.8166250002 74018.113310345 62943.9714285715 63773.955 64264.7886363637 60708.7556521739 13183.6072105263 10709.322 18176.1117142857 14089.78 12911.6212252103 21700.6792857142 89461.5178260872 67371.0877391305 106370.118324324 211704.14054054 111264.655384615 108264.276925926 [692][M+4]+ 3 2 14 TRUE FALSE 0 0 1 0 - - - - - - 1 miraxanthin V CPD-8659 2 Nifedipine;Miraxanthin-V C07266;C08557
M385T40_2 266.963734167489 1.1103383330864e-05 0.00216450216450216 0.000134027184621117 0.00565386624040257 1 1 1 2.37679110947561 Sc:Vv 0.107164931461907 1.11503731210064e-08 up 8683 M385T40_2 385.163851221188 385.160390540986 385.165042521952 39.8145 29.834 55.79 32 21 530429 3958.00533333333 3807.18608093262 7811.29446520124 6394.54488888889 5329.2655874399 4281.43219047619 70170.27325 78508.9136 89057.682 79938.848 82775.392 92983.772 77803.7946666667 89612.5453333333 13914.3766994476 2131.79077777778 21334.4608974359 1913.96446153846 5817.16080885667 5784.16285714286 203166.476 1652551.48168421 1930139.99194737 2020822.15005 1781499.14526316 1803783.63947368 [M+Na]+ 362.166 8 13 1055 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 DU C11709
M385T510 5.46615762824744 4.08678517266814e-05 0.00216450216450216 0.000323583381063214 0.00565386624040257 1 1 1 1.06808540700532 Sc:Vv 0.377816134898794 5.9209822206597e-09 up 8661 M385T510 384.964991230711 384.963415566068 384.966768590813 509.644 504.335 514.467 26 26 21530 3775.97471428573 8065.29999999997 4893.9389230769 9227.79900000003 7722.56430000003 7534.10100000005 100870.066909091 77974.7583333334 62621.5659473683 61003.92 53317.9709999999 72314.8404761904 89315.4032500003 15383.3122857143 6483.84319999998 7081.25600000002 14553.8428 4143.92160000004 2536.05839999994 10731.4733333333 96118.248 79168.7296551722 29007.8051499998 51111.9363235295 18064.2174999999 20194.9090909091 [705][M]+ [M+H-H20]+ 401.97 90 5 66 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M385T537 11.8840991292508 1.47537407758702e-05 0.00216450216450216 0.00016090884072533 0.00565386624040257 1 1 1 1.55395199886431 Sc:Vv 0.857260479379633 0.140632471283943 up 8672 M385T537 385.080924408318 385.078765889515 385.08489930245 537.37 521.657 554.289 19 15 3755 8002.37080993652 9260.1397450765 9808.20444335937 6805.53302815755 7825.531533731 4705.48274999999 7981.21285714281 16820.7984000001 29049.0421571429 6396.64608000009 11088.2980000001 8127.49941924124 1579.12266666668 2519.00944444444 7799.39354771205 1168.77639999999 6531.43783482143 8484.34528664982 1113.71519999999 5623.40225601196 23909.8375384615 10891.1505882353 13046.67 12114.9666666667 10131.5164444445 6262.88513183594 [M+H-H20]+ 402.087 159 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 R-4'-phosphopantothenoyl-L-cysteine R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE 1 (R)-4'-Phosphopantothenoyl-L-cysteine C04352
M386T282 0.295042313340925 0.0133964827745777 0.00432900432900433 0.0265278193153177 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.14735437094205 Sc:Vv 0.300088156089432 0.246433422866477 down 8711 M386T282 386.144459675292 386.142469050177 386.147230927885 281.521 280.327 284.601 13 13 4221 6057.87868430398 5912.81725565592 11780.7224121094 3770.12879999999 6103.17539561879 5878.99385714285 6583.83123076925 3400.67538461538 3762.67514742338 6741.95899999999 4697.26384615384 3112.73715789473 3662.21351623535 4610.55681250002 4956.15999999999 1905.55866666669 5794.2262631579 3876.61966666668 1521.71066666667 2561.82444444446 6110.75337727865 3309.23391113281 986.011962890625 3555.91876220703 340.016967773438 1443.60868181501 126 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 O-feruloylquinate CPD-416 2 Prifinium;5-O-Feruloylquinic C12814;C02572
M386T29 47.7720391156139 1.6755670621258e-07 0.00216450216450216 8.99527029653562e-06 0.00565386624040257 1 1 1 2.02565544650361 Sc:Vv 0.159348290932376 0.15378058501259 up 8716 M386T29 386.20763691585 386.194851536805 386.209428013973 29.128 27.484 43.977 15 15 53079 1089.7815032959 1626.2635844304 1190.65486907959 1359.10134429932 1232.56307888031 1600.52811508179 18405.1102666667 11880.4141176471 11925.2338125 12273.9175 13536.315 11742.4853333333 14403.5273571429 11603.7471111111 3212.55410587086 2164.58700739543 2454.82136688232 1827.87729199727 1162.60375 982.616166305542 49368.8366666667 49155.9571428571 89319.8389473684 138677.98828125 76309.6581818182 80315.882625 [M+Na]+ 363.227 1 6 450 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M386T380 4.96658653563683 0.00039654602761871 0.00216450216450216 0.00162807385368958 0.00565386624040257 1 1 1 1.24996203013672 Sc:Vv 0.48843585377768 6.70937738249632e-08 up 8721 M386T380 386.256556463212 386.248235675088 386.259892970646 379.8065 370.963 397.147 18 17 2392 8966.36194392613 7915.15634765625 2790.4 2333.97254545455 6139.24406250001 8810.66607767741 5051.16952941178 14385.6367682095 7486.80749999999 6811.73366666668 8376.75275862069 15000.3986405997 3237.16235294116 7282.39448275861 10286.3475 7403.72596842448 8262.21250000001 11133.5957387288 9361.50313346617 7581.81521739128 8625.30075000001 5379.34552941176 7814.37522 22934.7364265688 11675.6937931035 12784.6346666667 [M+Na]+ 363.274 23 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M386T39_2 27.5140314667532 5.4794594630067e-08 0.00216450216450216 4.77200036344962e-06 0.00565386624040257 1 1 1 1.58054359692409 Sc:Vv 0.427270463597068 0.270954179823286 up 8713 M386T39_2 386.163049423545 386.158686568655 386.169552044714 39.286 29.441 44.106 27 19 204574 3183.91875 5351.61859416962 6708.0830351177 6160.67047619048 7005.43029573229 6472.88472988731 117354.45705 134608.504235294 145394.794857143 280133.194266055 136069.654761905 280561.291137931 301145.977125 328167.691785185 2293.48869565217 11472.1046390533 4456.9314375 4410.63786556846 7337.17090004369 3693.8146875 229812.147529412 299429.8816 182878.914285714 457282.046875 475216.711578947 221127.431466667 [M+Na]+ 363.166 8 1 39 TRUE TRUE 1 score{0.9146}adduct{(M+NH4)+}name{Curcumin}labid{L0203} 0 1 1 Curcumin HMDB02269 Phenylpropanoids and polyketides C10443 458-37-7 969516 0 - - 0 - -
M387T140 0.120050117922348 0.00242942035169108 0.00216450216450216 0.00663785616426494 0.00565386624040257 1 1 1 1.42205409092213 Sc:Vv 0.747518835854848 6.10217557250719e-08 down 8732 M387T140 387.037388462429 387.031333571486 387.038476579681 139.924 126.97 150.476 21 20 8662 67306.3673999999 16893.28 79324.3666666666 30186.9007142857 53110.475 27056.8702340425 62501.2518 45985.2105555556 18791.8470666667 11366.42408 9671.18777777777 26037.7006206896 23673.8886206897 5692.83194078718 6043.075 38722.6322903226 3154.95 23444.6546923077 28480.1840555555 4708.35453333333 960.778125000003 8005.45968086489 6064.56838447817 3904.13575134277 7533.51187133789 6978.46910564716 [M+K]+ 348.076 13 6 117 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M387T145 156.921996122142 9.95287180824883e-08 0.00216450216450216 6.78147843889664e-06 0.00565386624040257 1 1 1 1.99864969112962 Sc:Vv 0.313660268023393 0.136119197322213 up 8757 M387T145 387.179585564656 387.179133343315 387.192045398731 144.9935 135.028 160.014 16 16 565033 30501.0337790465 32215.8661029522 32915.2710288443 31433.9315897624 23592.5313140125 25702.0929460526 2157878.35858064 2897504.16304762 2722782.69 3721958.16111864 3346321.19442308 5472173.78590566 3082860.03224138 2670282.79425 2763.365 31454.2402161492 58335.329514937 43722.5351715088 2242.3014 58004.2022700954 7114074.41376471 5752155.68020588 4006638.07478261 1528729.7875 4833208.37916667 5099357.90151351 [711][M]+ [M+CH3CN+Na]+ 323.155 [M+CH3CN+H]+ 345.137 22 13 1136 TRUE TRUE 0 0 1 0 - - - - - - 3 gibberellin A37;gibberellin A97;gibberellin44 (open lactone form) CPD-6202;CPD-477;CPD-10332 10 Burseran;(+)-Eudesmin;Gibberellin;Phorbol;Resiniferonol;Eriolangin;Pycnolide;Gibberellin;Cinncassiol;Terpentecin C10547;C10561;C06095;C09155;C09178;C09414;C09535;C11859;C17642;C21093
M387T240 11.6168653390702 1.45121686898179e-05 0.00216450216450216 0.000159575341156221 0.00565386624040257 1 1 1 1.59124935436948 Sc:Vv 0.108640903295161 0.0105992835501359 up 8752 M387T240 387.161377098707 387.16044289627 387.166417416386 240.221 223.114 250.536 15 14 16416 2612.883 5510.74485714285 11615.1384429932 5404.06111111112 7997.17152622768 10078.8323806237 43350.4345714286 50405.2966666667 52672.287724138 50782.8114375 53040.5959722222 51853.7970399999 53722.7411538462 60197.3316176471 49349.5078756398 12052.751506937 11790.9571264648 5824.18338448661 4450.43173599243 10937.6451430782 111361.266407136 111419.571274894 69255.8208 167644.728 111170.936332457 132475.670135135 [M+NH4]+ 369.119 65 5 174 TRUE FALSE 0 0 1 0 - - - - - - 1 6-hydroxyprotopine 6-HYDROXYPROTOPINE 2 6-Hydroxyprotopine;Corpaine C05190;C09393
M387T252 8.20385909473631 2.77312190135772e-05 0.00216450216450216 0.000244955628807383 0.00565386624040257 1 1 1 1.48927200812716 Sc:Vv 0.26123299845628 0.229730088401321 up 8747 M387T252 387.142286877869 387.132971186133 387.145285641264 251.8515 235.046 262.321 16 13 13845 5755.78419240316 4673.76700367647 3860.69248513614 4680.4000639074 4134.75240885417 5441.01767578125 14817.1952727272 11547.8246666667 15565.0244210526 18112.0522105263 20271.1232 15786.771 8559.75527272728 11989.13125 6587.54804364373 5545.56204986572 7615.23868942261 4545.92373046875 3607.92320251465 7389.2033960679 61921.8541666668 80456.6172083333 36283.6658823528 23967.7576090495 26310.0599999999 26794.9315833333 100 1 334 TRUE TRUE 0 0 1 0 - - - - - - 5 (-)-5'-demethyl-yatein;gibberellin A8;N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine;dioxindole-3-acetyl-3-O-beta-glucose;7-hydroxy-2-oxindole-3-acetate glucoside CPD-18755;CPD-204;N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY;CPD-9642;7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO 10 Isosamidin;Peucenidin;Pteryxin;Samidin;2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one;(-)-5'-Demethylyatein;Gibberellin;Vernomygdin;Zexbrevin;Schizonepetoside C09270;C09284;C09307;C09310;C14948;C21184;C03579;C09585;C09607;C17638
M387T261 32.5836589022215 1.34748916466633e-06 0.00216450216450216 3.39238332098116e-05 0.00565386624040257 1 1 1 1.77054469549619 Sc:Vv 0.14096830822391 0.0904511657536213 up 8754 M387T261 387.179429854698 387.171537267432 387.18277981743 260.747 236.011 264.764 22 16 66166 5713.02033487956 5221.13122917624 7165.28598615858 8664.55014038086 1994.377 6485.54012522978 115959.49 91193.2941176472 122004.9565 110341.824 121830.936705882 126047.098545455 135016.029971429 90569.4895000003 13473.0682947495 8420.26594352722 3975.16155555555 3833.54037296071 9104.55860811121 3953.02679951986 292305.5225 331482.84175 257665.1 59679.4223333334 272054.164413793 166575.447 [708][M]+ [M+H]+ 386.163 [M+H-H20]+ 404.197 42 13 488 TRUE FALSE 0 0 1 0 - - - - - - 3 gibberellin A37;gibberellin A97;gibberellin44 (open lactone form) CPD-6202;CPD-477;CPD-10332 10 Burseran;(+)-Eudesmin;Gibberellin;Phorbol;Resiniferonol;Eriolangin;Pycnolide;Gibberellin;Cinncassiol;Terpentecin C10547;C10561;C06095;C09155;C09178;C09414;C09535;C11859;C17642;C21093
M387T313_1 0.192968554060538 6.1297031633465e-05 0.00216450216450216 0.000418264190896488 0.00565386624040257 1 1 1 1.31376900204139 Sc:Vv 0.392122303552637 2.71102646730475e-08 down 8723 M387T313_1 386.574898054258 386.57248690691 386.584385191677 312.566 298.866 315.788 17 15 4784 10238.472 11677.7428571429 10220.9381318934 10197.9048888889 11226.9657894737 7141.20799999991 20389.983 20299.9104545455 11522.4857142857 8231.23065863715 7123.07899983724 11546.7408333333 12433.5081818182 20332.4638959099 14378.001727634 4630.91000000003 6659.81571428571 6365.45454545459 9533.75872499999 19245.9857777778 9077.38073191923 4354.28716681985 3044.46054974724 5660.11656570435 2526.80090332031 4448.42630513509 [M+CH3CN+Na]+ 322.564 [M+CH3CN+H]+ 344.545 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M387T313_3 0.266752842315074 0.0153407383970438 0.00216450216450216 0.0296938072727992 0.00565386624040257 1 1 1 1.2443263217086 Sc:Vv 0.162181536264957 0.105788134167697 down 8741 M387T313_3 387.105793971898 387.095690600248 387.10782010831 312.8605 295.791 328.973 24 23 26240 66227.2524999999 33320.2563076921 33930.0500000001 39186.1700000001 43810.6880000001 36156.4594444444 18536.2507894737 24985.8462857143 18753.6894545454 18968.4 23598.3573333334 27073.9186666667 27000.3952173913 22750.1933333334 18305.84896 5505.07884210527 16768.6057142857 9225.67684210527 53468.7056470589 25502.8375 34101.6804414637 22507.7651129829 28260.3417290582 1628.8125 3358.71 3768.46 [702][M+3]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 versicolorone CPD-10169 8 Glucosyloxyanthraquinone;Cleomiscosin;Daphneticin;Diferulic;Irisflorentin;5'-Oxoaverantin;Versicolorone;Leonuridine C03503;C09922;C09924;C10446;C17958;C20502;C20504;C17011
M387T35 475.884643165706 1.57867033032286e-08 0.00216450216450216 2.54252425665834e-06 0.00565386624040257 1 1 1 2.49890032607858 Sc:Vv 0.0913290262858732 0.0130803460750744 up 8756 M387T35 387.17950470057 387.1788303628 387.191685439429 34.53 32.254 47.258 21 16 571409 3640.94123840332 2389.78154545454 3653.34172976017 3902.11907068888 2306.7976 1661.52 283155.1224 272581.153030141 267633.119733387 310132.224 316950.39 319085.942142857 302851.231308365 327837.0576 24244.1123636364 23520.59904 3546.556875 5151.93381818182 7189.99697265625 2315.15692307692 996188.258544326 4156879.33221053 1134361.4007 1977514.61519231 1023116.26444444 1084982.1112957 [710][M]+ [M+3Na-2H]+ 320.23 34 8 1653 TRUE FALSE 0 0 1 0 - - - - - - 3 gibberellin A37;gibberellin A97;gibberellin44 (open lactone form) CPD-6202;CPD-477;CPD-10332 10 Burseran;(+)-Eudesmin;Gibberellin;Phorbol;Resiniferonol;Eriolangin;Pycnolide;Gibberellin;Cinncassiol;Terpentecin C10547;C10561;C06095;C09155;C09178;C09414;C09535;C11859;C17642;C21093
M387T40 9.78639953746374 3.73045372445289e-06 0.00216450216450216 6.73716504429994e-05 0.00565386624040257 1 1 1 1.37920624638671 Sc:Vv 0.155586702409124 0.112344262991184 up 8748 M387T40 387.14330693653 387.142400624374 387.14631295369 40.215 36.778 58.579 29 24 96326 17017.2444444444 7443.3 20361.9067619048 16032.2941935484 9452.23480542501 11587.4005263158 83060.159 90461.5776 114945.499842105 86738.6398421053 110846.980333333 103947.091578947 110728.5725 76173.1673684211 22927.2502380952 8348.44444444444 21145.7792222222 7603.56666666667 4455.58421052632 12679.7826315789 82723.9106543405 135804.581142857 163639.985833333 270337.846666667 123240.332673913 115517.765 [706][M]+ [M+H]+ 386.143 [M+H-2H2O]+ 422.158 10 5 545 TRUE FALSE 0 0 1 0 - - - - - - 5 (-)-5'-demethyl-yatein;gibberellin A8;N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine;dioxindole-3-acetyl-3-O-beta-glucose;7-hydroxy-2-oxindole-3-acetate glucoside CPD-18755;CPD-204;N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY;CPD-9642;7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO 10 Isosamidin;Peucenidin;Pteryxin;Samidin;2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one;(-)-5'-Demethylyatein;Gibberellin;Vernomygdin;Zexbrevin;Schizonepetoside C09270;C09284;C09307;C09310;C14948;C21184;C03579;C09585;C09607;C17638
M387T514 0.0217001090843944 3.49701387011256e-06 0.00216450216450216 6.44426208008046e-05 0.00565386624040257 1 1 1 2.08333341663261 Sc:Vv 0.520175200556394 0.103589462013717 down 8753 M387T514 387.17667398243 387.17280476811 387.177984434098 513.653 497.452 519.429 20 20 40456 163557.343125 94013.8606206896 40032.1226666667 305302.110666666 233716.364444445 216180.258791666 123697.558173913 58040.8244347827 45906.1063999999 42353.3117647059 47850.6021052632 74167.7808884841 80894.53829558 14050.8626086956 67505.7266666666 69941.5063030303 139173.549107143 56709.7609230769 86175.4506666667 70907.5765217391 2282.7667499889 1834.07371985394 3790.76923076923 2038.16347850453 5045.402208 2527.58520000001 [707][M]+ [M+K]+ 348.218 6 10 206 TRUE FALSE 0 0 1 0 - - - - - - 3 gibberellin A37;gibberellin A97;gibberellin44 (open lactone form) CPD-6202;CPD-477;CPD-10332 14 Burseran;(+)-Eudesmin;Gibberellin;Phorbol;Resiniferonol;Eriolangin;Pycnolide;Gibberellin;Cinncassiol;Terpentecin;9-Fluoro-17beta-hydroxy-6alpha,17-dimethylandrost-4-ene-3,11-dione;21-Fluoro-11beta-hydroxypregn-4-ene-3,20-dione;9alpha-Fluoro-11beta-hydroxy-4-pregnene-3,20-dione;6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one C10547;C10561;C06095;C09155;C09178;C09414;C09535;C11859;C17642;C21093;C15091;C15098;C15312;C15414
M388T145_1 150.557952638036 1.36207865349212e-05 0.00216450216450216 0.000152659282450971 0.00565386624040257 1 1 1 2.12155404347853 Sc:Vv 1.93018603385666 3.52360561919635e-08 up 8776 M388T145_1 388.148148268842 388.13800103694 388.149735560879 145.067 130.948 166.557 17 16 105448 16058.3818130493 1483.083 1177.61583333333 15654.642900287 14642.898844401 3301.70086956522 17833.1308235294 56567.1339333333 55386.3745507247 33435.9729508197 36526.8943658537 722247.474145768 44142.2662222222 36038.4974193548 25053.0417004962 17512.2860461148 27159.1336903122 17707.1994098482 13623.0614866369 1852.82727272728 45360.4037586207 106102.490416667 50143.6421052631 117603.69579661 73995.28875 998175.937770734 22 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M388T145_2 103.391403871644 1.02235121021931e-07 0.00216450216450216 6.90792136698183e-06 0.00565386624040257 1 1 1 1.92619657050663 Sc:Vv 0.355232861582837 0.201270491692174 up 8782 M388T145_2 388.183251124848 388.181910598176 388.183653283767 144.986 135.028 151.792 15 15 147380 10805.9537683435 10648.5205573005 10373.6316640753 10292.0986907959 8631.97880630493 8842.3014723036 632397.203921053 494819.527583334 650805.041882353 833174.792340426 804224.208869565 1371332.49575926 662442.1425 650153.723625 14355.0344671434 10847.4722801657 552.112833333331 10227.3280772757 6175.8790512085 14798.2224188911 1793037.45 1282829.90737931 964949.726086956 447574.856750001 1287826.58666667 1064674.31176667 [711][M+1]+ 22 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M388T261 13.6540047372015 0.0002590159312897 0.00216450216450216 0.00118738262079416 0.00565386624040257 1 1 1 1.51254097624568 Sc:Vv 0.2249984151206 0.0447422630912636 up 8781 M388T261 388.182898153197 388.181236769537 388.18399518862 261.315 246.855 264.851 18 16 19579 4177.5902734375 4650.15485149881 4779.08866683297 4142.68662427819 4857.67249644886 4298.77481911399 23482.470625 37304.9295625 44466.6726774193 31179.2878125001 31908.9222222222 25496.388 26974.6277333334 27295.1280000001 2674.14666666667 3822.32792594216 2088.27273333333 4627.72461631081 3363.72157703746 3697.66986846924 124628.761348837 100378.895435897 87109.0022162161 18372.2093333334 77976.0098333333 70792.6766829268 [708][M+1]+ 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M388T313 0.122313770231262 0.00020397644101191 0.00216450216450216 0.000995555695951609 0.00565386624040257 1 1 1 1.50980487346916 Sc:Vv 0.237966236020402 0.111397299325866 down 8764 M388T313 387.60638899996 387.601889998091 387.611416038148 312.921 303.961 315.926 20 20 9261 25155.1343571428 17127.6000000001 11832.3938461538 16264.1839230769 18351.964 15698.1768 11859.1170555556 13288.1538461538 10805.9779999999 8702.90166666666 12561.5071777344 8157.12812500001 8849.60331578947 15536.4520645161 8418.87675999999 4922.22231818182 11051.7 5914.64999999997 27754.317125 13444.0930714286 6638.10198974609 2441.44097900391 1914.62661132812 5569.43488769531 1323.39147567749 1938.37827272728 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M388T34 98.1927932054213 3.03233796132439e-07 0.00216450216450216 1.23708191640156e-05 0.00565386624040257 1 1 1 2.15773439583281 Sc:Vv 0.0477117840892968 0.0412902843154127 up 8784 M388T34 388.183157268796 388.18249403836 388.197139633958 34.004 31.878 49.917 21 14 77810 1840.06944398319 3896.02615952492 3777.98124217987 1307.34780375163 1220.7 3436.22121025534 83582.518 80763.3060454545 90149.4454545454 86946.993 81376.6510297987 86910.4125714285 83186.8998727798 78715.0863777507 6266.8375 5134.35 1457.375 943.15 7116.53298738268 4570.78950987922 270002.750831403 310347.5049 290781.49045 518575.91425 274523.167894737 267666.845720053 [710][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M388T41 16.0736738162957 1.87504991693081e-08 0.00216450216450216 2.75562023416944e-06 0.00565386624040257 1 1 1 1.69276567190546 Sc:Vv 0.2080069844925 0.0380744202947382 up 8774 M388T41 388.147200608492 388.144290478655 388.150426310868 40.67 36.778 56.096 28 25 35330 5616.415 2439.42777777778 6199.96916666667 3557.61894444445 3833.486 2951.56125 34184.2825471698 38070.7192244898 43692.39525 26322.947368421 25982.3415789474 28257.1378421053 28738.01 39723.7964745763 6740.325 4025.20461538461 6556.98947368421 2683.98230769231 6970.37592436138 2708.82 79719.0342857143 144984.154441176 77903.8 114644.783833333 88619.4348918919 120312.318965517 [706][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Apholate C19329
M388T508 9.67761788362689 0.00511727189877519 0.00865800865800866 0.0119872017760311 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.16153774104706 Sc:Vv 0.609582179297919 1.83293884218898e-08 up 8766 M388T508 387.961732738987 387.958584522295 387.964153818783 508.082 503.22 511.339 13 13 8452 1368.82105928309 1853.09101867676 2482.64456574813 724.32520608341 1236.66877365112 939.375 40224.0320000001 18253.6282105263 15796.8422857142 12515.0752941177 10530.058 18108.2910526315 23867.4982857143 2352.45833333333 1181.77769230769 2912.71299984581 1298.96666666667 3481.04889879729 2110.55942311006 2543.37889526367 15073.995 6944.38000000001 2659.23299999999 12918.4075666155 11771.3515239515 16809.3617489463 [M+Na]+ 364.972 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M388T514 0.0527629032737448 2.41328812894344e-05 0.00216450216450216 0.000219770524403392 0.00565386624040257 1 1 1 1.83277971705959 Sc:Vv 0.484919388244063 2.30939684860454e-08 down 8780 M388T514 388.179249768549 388.173827241407 388.181889589809 514.298 511.558 533.444 22 20 7860 36903.9856730769 23981.9978888889 8428.12278260867 54200.1278571429 38891.7496153848 46115.4880645162 25845.8589090908 10840.3416000001 8997.31987500002 11467.47 9062.76388888891 12055.403 20556.3833333333 6392.66556640625 7282.79589999996 13601.5681538462 33988.8798387098 20243.5700185185 16884.46125 17284.4533333333 3744.72920504483 3287.33917236328 1197.456 10204.2068065297 3336.81798299154 2216.22933281793 [707][M+1]+ 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Nemonapride C12915
M388T66 154.363267521067 5.15235995466817e-06 0.00216450216450216 8.19706305643215e-05 0.00565386624040257 1 1 1 1.93933182635505 Sc:Vv 0.308947154815245 3.40675968752861e-08 up 8783 M388T66 388.183214873074 388.180222441347 388.184338790814 66.34 53.502 91.913 21 15 156276 7577.70297546387 11289.4570083618 10705.193283992 10107.5222022903 13439.9577234541 7632.99557716259 370254.067227273 1393292.63128916 1602176.61900917 1306264.19446154 1424327.46732911 1388820.71502222 1663552.29294393 1423336.06348905 14783.0527273996 11106.5906073165 428.135333333333 7116.42540000142 4778.15883027354 10068.4251448037 3373888.45236 1595540.60576087 933457.958628572 617793.452230769 1687679.40398077 4366033.78478873 [709][M+1]+ 48 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M389T161 10.3957402546841 9.72929864963064e-05 0.00216450216450216 0.000579763630125228 0.00565386624040257 1 1 1 1.44351140665345 Sc:Vv 0.631555486727988 1.6017972349051e-08 up 8810 M389T161 389.156429479919 389.151698966343 389.158703901199 160.873 151.554 178.373 19 18 18113 17365.1326352074 11896.0518863076 15981.1442945613 7019.7827826087 6455.43915789473 14153.0105282327 28307.7700540541 45858.3536956521 63809.9324210526 60148.1431515151 73450.9712195122 66696.7091891892 47390.8799 166273.599456522 13661.2722473145 4944.66218518519 22889.9166363636 4799.26999999999 5083.70806376139 17540.7434303977 43711.0935 43562.636375 238769.898360656 238986.140585366 193638.821326531 167144.998085106 [M+H]+ 388.139 33 2 75 TRUE FALSE 0 0 1 0 - - - - - - 1 secologanin SECOLOGANIN-CPD 4 Secologanin;Geniposide;Verbenalin;N5-Dinitrophenyl-L-ornithine C01852;C09781;C09802;C04541
M389T216 14.4542902518935 7.45280391580806e-05 0.00216450216450216 0.000478812107312324 0.00565386624040257 1 1 1 1.4066299085408 Sc:Vv 0.274541792592914 0.204828588843483 up 8814 M389T216 389.177472265152 389.175913331387 389.179486620876 215.888 212.559 220.026 17 17 51615 16252.7098061698 9285.16072498668 14388.7625279018 9228.88304138184 7784.95420206004 9928.63497142857 212136.175897436 130498.748148148 99283.4173 126220.891073171 108138.158578947 118566.527210526 94555.8691304348 115803.702871795 8166.181 6010.52893276872 13142.0065219586 7149.1875121018 1814.35005696615 5426.252 99174.8814871794 95134.7855172415 286091.483333333 426111.064 146422.164444445 114526.921764706 154 14 171 TRUE FALSE 0 0 1 0 - - - - - - 1 tuberonic acid glucoside CPD-11510 1 Tuberonic C08558
M389T239 29.6839024983666 4.97618435424945e-07 0.00216450216450216 1.7675226420819e-05 0.00565386624040257 1 1 1 1.71612950663056 Sc:Vv 0.0834507652968024 0.00495451595364371 up 8813 M389T239 389.177435848691 389.176316675315 389.178516676166 238.7725 227.389 244.89 24 23 134654 17145.4702524038 25781.3400789474 24549.8692955604 28374.3655263158 14319.1815384615 18367.356 293201.677565217 320277.140478261 324221.644458333 340154.812173913 345178.908 355070.91 349786.538571429 359421.882 14744.2513636364 15727.5770588235 43190.0434722222 17018.995 5084.54285714286 18840.7641658077 496907.548076923 455222.361959999 687347.283103448 741738.804625 1655452.40345205 948291.495142857 [718][M]+ [M+K]+ 350.214 [M+Na]+ 366.188 124 15 253 TRUE FALSE 0 0 1 0 - - - - - - 1 tuberonic acid glucoside CPD-11510 1 Tuberonic C08558
M389T257 74.3214414731034 0.000153322914318113 0.00216450216450216 0.000809827194112409 0.00565386624040257 1 1 1 2.09142761768385 Sc:Vv 1.06718208169777 0.206533588212421 up 8808 M389T257 389.152076486764 389.144804615998 389.156678714139 256.532 248.318 262.645 15 15 59206 15303.29915625 5862.53694444445 79225.4943008423 5013.97374999998 4255.08133333333 7481.01913043478 15377.4157619048 26644.8103373494 137368.400811768 129340.142671131 131251.321643829 13541.5080810811 5995.21500000001 6787.49142857141 4960.387 56790.0082831132 2535.07887499999 37106.1133094788 5142.08421052632 48241.1913757324 207174.982183838 10690.9141428572 71802.7620000001 256083.107307033 423889.746251887 330546.954071045 [M+CH3CN+Na]+ 325.137 63 2 85 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M389T260 4.85570711047031 5.81888174428724e-05 0.00216450216450216 0.000404150821047993 0.00565386624040257 1 1 1 1.20808624336976 Sc:Vv 0.0659037048958353 3.68670883676366e-09 up 8812 M389T260 389.177587462601 389.176636209403 389.179396592116 260.0735 258.404 261.951 24 24 61287 36627.0012 68398.3890434782 92515.456097561 40212.5910000001 36652.0720322581 35169.0295555556 150131.438709678 164207.6835 154087.442666666 145469.106923077 148069.19092 163246.1088 163434.179992676 168864.22434375 50956.0792307692 60643.3747619046 101133.698181818 41930.4466666665 14046.384 56552.1713103449 260055.530166667 238513.626967742 450032.403913043 268190.8712 513383.54695638 326182.740000001 [708][M+2]+ 42 12 305 TRUE FALSE 0 0 1 0 - - - - - - 1 tuberonic acid glucoside CPD-11510 1 Tuberonic C08558
M389T32 15.2095815403957 8.265480735127e-05 0.00216450216450216 0.000514982814005766 0.00565386624040257 1 1 1 1.51550176842538 Sc:Vv 0.185199842930942 0.173044389765502 up 8816 M389T32 389.194193077623 389.179793699073 389.194721739233 31.785 29.834 45.516 17 16 147799 16249.7901669864 5402.37083011203 29707.6259212494 3795.54064516129 15410.2589707551 12827.2098549152 179661.79337931 107343.808823529 139009.029894737 173693.174515509 119008 171698.062790698 175908.210902439 165570.7203125 4209.408 4585.40526666667 61208.6938034584 1530.75 8210.51264092018 35050.5823068619 472039.636 281990.858705882 243179.225789474 345248.8476 301123.496428571 248619.218823529 2 5 843 TRUE FALSE 0 0 1 0 - - - - - - 1 16,17-dihydro-16α,17-dihydroxy gibberellin A12 CPD-12360 5 Quassin;Surinamensin;20-COOH-Leukotriene;Chaparrolide;Bis(2-butoxyethyl)phthalate C08778;C10888;C05950;C08758;C15438
M389T398 0.277760704518309 0.00479678369749219 0.00216450216450216 0.011381591509872 0.00565386624040257 1 1 1 1.09598027220883 Sc:Vv 0.30152621051906 1.38810893060859e-08 down 8790 M389T398 388.987221331388 388.983097632522 388.992225694631 398.254 383.685 414.534 30 22 10936 43096.9368666668 43066.986 32351.4635294116 52000.9085555553 51288.0833333333 65308.0955172414 18929.1739375001 39484.476090909 42839.9113548387 38643.1935365853 40389.4719 46074.9663125 19744.087 31372.656969697 28883.0352380951 44385.7404000001 23580.1327272727 29963.7963125 33843.0604651163 26783.9569565217 11059.9183854323 10047.4449216402 1520.676 3663.0609230769 11630.7963709338 11042.0554351807 [716][M]+ [M+2K-H]+ 312.069 18 3 46 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M389T40 7.10084166501556 6.95289365107441e-06 0.00216450216450216 9.90850553402204e-05 0.00565386624040257 1 1 1 1.34329131318583 Sc:Vv 0.140914279515781 5.79271410295833e-09 up 8809 M389T40 389.158931105156 389.156647410221 389.16021191064 40.126 30.416 53.709 25 24 26571 14109.8670588235 8365.45429262908 32114.1173076923 10514.145 12971.7715789474 11011.2988235294 58594.9332972973 56735.0805 65685.9508235294 70614.8378035714 65208.1123090909 54645.1951219512 75595.1162765958 49518.7769642857 37918.4284210526 8161.82313043478 65351.4794210526 8070.478 5493.9081156804 34452.6157894737 281305.471754098 99668.3057826087 176478.155652174 184649.27490625 97429.3155789474 158441.943230769 [706][M+2]+ 10 3 446 TRUE FALSE 0 0 1 0 - - - - - - 2 5-O-methylthujaplicatin;16,17-dihydro-16α,17-dihydroxy gibberellin A4 CPD-17593;CPD-12355 8 Alectrol;Dihydrosamidin;Visnadin;Trachelogenin;Cetirizine;Orizabin;Diacetoxyscirpenol;Dehydrocorydaline C09059;C09260;C09316;C10891;C07778;C09521;C09662;C17790
M389T477 15.2817591590545 3.80247093187233e-06 0.00216450216450216 6.75492946316178e-05 0.00565386624040257 1 1 1 1.66667607335977 Sc:Vv 0.521990677834461 0.109192113120932 up 8791 M389T477 389.019172601172 389.01814324487 389.020075070479 476.929 463.855 488.045 29 26 14595 12982.1141666667 15713.82696 10693.77 24164.3619047619 19486.7904761904 30435.725 110709.935707317 71125.8062500001 70439.6633000001 76941.5387142858 186724.382035294 198866.128785714 78868.3481250001 59211.1856 21429.5932272728 11412.9346153846 12625.3206 21534.9995999999 16053.9466666667 31773.0860555555 116370.504285715 114304.454769231 78453.6220000001 74361.0126315787 77422.4834782609 84042.0515199998 [717][M]+ [M+NH4]+ 370.989 [M+NH4]+ 370.989 120 7 119 TRUE FALSE 0 0 1 0 - - - - - - 1 glutathioselenol CPD-13909 1 Dehydrogriseofulvin C18838
M389T513 0.0429441476806257 2.54249563123533e-06 0.00216450216450216 5.23504748448928e-05 0.00565386624040257 1 1 1 1.75262142428936 Sc:Vv 0.363799113886967 0.128475050295311 down 8802 M389T513 389.114745268904 389.113143308408 389.115774166772 513.3025 507.696 525.707 22 20 18796 109016.559512195 36572.176173913 52429.8525882354 97259.5432857146 133918.811842105 116609.9503 47155.8622692309 75983.9155384617 86627.153111111 79250.4469736842 54830.7367826087 43525.2443000001 47246.4446999997 110021.933078125 82045.6485789473 50129.8573793104 77810.3667000002 89752.1525000001 86030.8122666667 86295.6827045454 8864.46199883355 5254.19461604527 8637.95833333333 6358.58471679688 4885.68726427802 7170.54580879211 [M+Na]+ 366.127 6 14 231 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M390T239 13.6348826407035 6.34483990204844e-08 0.00216450216450216 5.1802974116933e-06 0.00565386624040257 1 1 1 1.55147774425865 Sc:Vv 0.162362354391973 0.0113827240389245 up 8841 M390T239 390.180861316893 390.178350473025 390.181914921209 238.98 227.389 244.89 17 16 27825 6335.40657043457 6081.37988386483 8237.07258266873 7093.37313157895 11610.8683306376 6832.71915344238 52947.8490476191 60232.5716666667 63546 61231.2138333333 67718.1304800001 66722.1100000001 64778.4013636364 85088.203690909 6547.48335571289 3240.28482758621 10024.2813044957 6399.85692932129 4027.18615277608 14431.1970915618 94607.2970370372 93644.7623999999 119294.885357143 134209.693172414 218080.545925926 180055.498964286 [718][M+1]+ 124 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Balofloxacin;6-Hydroxytryprostatin C13906;C20513
M390T31 13.0555918209862 2.80973220145329e-06 0.00216450216450216 5.54991663508883e-05 0.00565386624040257 1 1 1 1.53072338479896 Sc:Vv 0.159251845799278 0.160045805541586 up 8844 M390T31 390.197857955975 390.197185255921 390.19929690342 31.2125 24.197 39.792 18 16 36077 3452.43361091614 2095.89881624494 9526.77986755371 2679.07175545071 4477.56926064264 3594.37623397164 40148.5170333333 26687.1313333333 40433.2028571429 30237.44 40581.8476190476 41993.289375 33130.57 36185.0461538461 1753.95384615385 1120.5744 18260.2127897843 4118.07080984116 2488.37424410944 11006.5020509803 112633.759026316 87212.6213043478 47713.507 90779.6932 52445.373 67457.30436 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Clavamycin C17395
M390T313 0.0747821384011018 4.01394954208131e-07 0.00216450216450216 1.50661682978062e-05 0.00565386624040257 1 1 1 1.57629403295751 Sc:Vv 0.561613271981556 0.0603587935106791 down 8832 M390T313 390.106546173384 390.102516683258 390.115969124524 312.566 295.406 316.188 29 25 219912 699792.408947368 426261.584999999 556590.540000001 503956.901999999 588577.741994858 357557.956789474 104731.700571428 136077.682736842 359817.016999998 534778.470299998 614365.377727275 241961.460631578 300683.646421052 571052.057526318 305534.493 214434.128699999 131063.678857143 221593.7415 727322.490631579 425205.842222223 41371.4933913044 80177.8226666667 33932.6723076924 51054.2822222224 31259.2426666667 70834.3240384616 [719][M]2+ 38 9 539 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M390T359 0.244430430687889 0.012510516204558 0.00865800865800866 0.0250146494926851 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.15780501935686 Sc:Vv 0.362834461509384 0.0210856379334085 down 8826 M390T359 389.935073136133 389.931340474289 389.943960607936 358.781 356.023 375.369 13 13 1819 5055.56399999999 2212.42333333332 1757.21860465116 8417.76599999999 3938.90428571429 5688.2 3242.67514285715 2624.27437499999 2225.6900909091 1517.21142857143 1723.08406066895 1857.25538461538 1153.01300048828 1092.43344393643 1624.54428571429 2997.8205 1234.38711825284 882.598754882812 1525.22891235352 365.356267755682 113.790827433268 0 0 1011.91070556641 1104.15769704183 168.206726074219 [M+K]+ 350.972 12 1 42 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M390T398_1 0.089874651405596 1.77158188343615e-06 0.00216450216450216 4.14695857173426e-05 0.00565386624040257 1 1 1 1.38294318005956 Sc:Vv 0.793544496416296 5.57685763960803e-07 down 8828 M390T398_1 389.990142560972 389.982779258114 389.992352962764 397.817 392.767 406.448 18 16 7180 15410.9848378378 10946.4875 4715.30749999999 8759.05125000001 6997.53882352939 8076.11999999997 3575.68171428573 5577.39885714285 27826.8609175249 26441.0092889695 5243.13733333333 3514.78400000001 26556.4008309501 13785.8105846587 3121.0515 8603.68102941178 3146.71066666666 2575.59908571428 1507.91428571428 5189.74885714285 24260.2911762438 16460.4601711697 32839.8787124634 14275.7655666185 32768.8606974284 20514.0661475772 [716][M+1]+ 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M390T477 5.34758272837368 6.97707647848945e-06 0.00216450216450216 9.90994118566916e-05 0.00565386624040257 1 1 1 1.08308566252895 Sc:Vv 0.424624992774286 5.13118396039627e-06 up 8829 M390T477 390.021242071898 390.019933351337 390.022404389927 476.929 465.205 488.803 23 22 4376 6488.02241379311 4061.90787499999 3101.22812906901 5969.02799999998 8647.4232901114 9751.01333333332 23865.3048076923 40177.5004 30404.6635333334 22905.5481818182 21357.2556521739 57414.6991683168 37415.871142857 16541.7247009277 9257.84564864864 2308.01755843624 4182.74181818183 7052.40933333334 4962.0416 7238.99487179487 29589.4298 27251.1577999999 50358.8395357143 37824.6971956522 21527.9095652174 22865.4286363636 [717][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M390T515 0.0455247147968596 9.76523859473517e-07 0.00216450216450216 2.77318623570776e-05 0.00565386624040257 1 1 1 1.8048337862908 Sc:Vv 0.346780016723553 0.241439620689906 down 8834 M390T515 390.116498960274 390.114193476705 390.119364937714 514.74 508.987 541.148 23 21 5468 31072.7628205129 13268.6844 23127.6486857143 39080.0068666668 28778.7285 33708.2838260869 14588.0563461538 33797.3176666667 21920.9923333333 23391.4994444445 18692.1195 16150.9394782609 20242.9486874999 35857.7385806452 22666.9309354838 20971.1914285714 20995.2713636364 26147.3355 11976.4450000001 19986.074 3010.6978503418 2385.84773254395 3068.40714111328 815.064571428569 2385.64031304253 2440.14210611979 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 adenosine 5'-propyl phosphate;trans-zeatin riboside;cis-zeatin riboside;O-β-D-xylosylzeatin CPD-9429;CPD-4208;CPD-4442;CPD-174 3 O-beta-D-Xylosylzeatin;trans-Zeatin;cis-Zeatin C03300;C16431;C16449
M391T243 12.5254719407239 0.00286194218965072 0.00432900432900433 0.00753253958444672 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.36809086185359 Sc:Vv 0.262289005786217 0.1492006331888 up 8871 M391T243 391.156854032152 391.155058734876 391.166763855175 242.8805 233.311 256.516 22 21 29332 10780.19476 9801.39599999999 10857.7903448276 46699.9438039216 9500.93684210527 23477.4064285714 26021.0944651162 18776.2916666667 23148.0630909091 19968.9449104477 31164.9395203767 25462.657 19744.2421052632 11739.321 9451.40677142965 10005.6005663191 15866.1621996562 9061.45793095341 12433.0480447761 12397.8030434783 41773.8561964286 61042.4716206897 666333.846723684 76930.3443870968 66124.6446666667 156592.916129032 62 4 194 TRUE FALSE 0 0 1 0 - - - - - - 1 loganin LOGANIN 4 Loganin;Dehydroepiandrosterone;Clidinium;Fortimicin C01433;C04555;C07853;C17973
M391T255 0.26027741458492 0.00139430016896448 0.00216450216450216 0.00429216736552876 0.00565386624040257 1 1 1 1.15474967553954 Sc:Vv 0.139977773089261 1.09750582519642e-07 down 8865 M391T255 391.119992566089 391.11848483334 391.1240558058 255.3795 252.295 262.597 22 22 10242 53152.4227777778 97384.0952195122 83304.2879999999 36065.0379310345 60997.7739130434 60037.6676363637 40173.3266666667 27285.95385 24255.4505263158 29414.2838571429 30278.75125 31274.48875 32598.1181666666 30945.0996285714 19820.76790625 10873.1011764706 16972.7418 38967.5087941177 12721.9335714286 26527.0271702128 8726.59684210526 11781.3647333333 29100.2488532789 32557.998260498 23944.5682983398 35221.5451821221 [M+Na]+ 368.136 52 6 39 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M391T31 15.3534036968355 3.32374201271341e-07 0.00216450216450216 1.32017685281999e-05 0.00565386624040257 1 1 1 1.62706717827742 Sc:Vv 0.114049693803458 0.00701570189329617 up 8880 M391T31 391.209850198263 391.198226084235 391.211587568331 31.198 29.834 43.057 15 15 48270 2455.99797058105 1646.73423156738 5814.46161358173 2676.00605487823 3734.43888888889 2249.40476591691 38861.08978125 30428.2915483871 26575.621625 32245.0818461539 30764.4888888889 29823.95 35663.7085874875 34389.3253846154 10236.61827483 5389.44028771442 5737.98307004182 1020.319 5804.24231966337 4284.68308888311 69240.5634782609 77724.901 70095.60408 146516.8252 45251.9463157895 64058.61932 [722][M]+ [M+CH3CN+Na]+ 327.185 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 prostaglandin G2 CPD-17980 12 Neoquassin;Laserolide;Megaphone;Picrasin;Prostratin;Prostaglandin;6-Keto-prostaglandin;11-Dehydro-thromboxane;Platenolide;Cinncassiol;Cinncassiol;Propantheline C08771;C09491;C10690;C17051;C20197;C05956;C05962;C05964;C12202;C17653;C17655;C07506
M391T313 0.0292002560386869 1.63191469730118e-08 0.00216450216450216 2.59275960759054e-06 0.00565386624040257 1 1 1 1.99223434924727 Sc:Vv 0.895525590330228 0.120967695653434 down 8851 M391T313 390.604166565822 390.601672709956 390.611534895158 312.542 299.373 315.926 22 18 14592 39871.3250666666 15256.6159090909 16103.4212500001 33859.6363636363 36469.7190000002 23391.18925 6744.09833333333 5430.77160644531 8627.55059814453 8741.06400000002 8468.41846153849 7963.11428571431 17518.4688235294 38751.4718181817 10667.28 4095.88690909089 5034.22441666667 7470.91136363641 47095.9920000003 19653.1996666667 1700.45657142856 3165.75832297585 3324.75461578369 5210.94994007457 2256.84615071615 3480.37202453613 [719][M+1]2+ 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M391T314 0.159018638977412 2.08020787302097e-07 0.00216450216450216 1.02760520853393e-05 0.00565386624040257 1 1 1 1.42137787660209 Sc:Vv 0.380608283674635 0.237926408529335 down 8861 M391T314 391.101880888756 391.099609622242 391.104611208139 313.868 308.022 318.918 27 26 61435 504032.250954546 494313.090016394 334758.945253334 512408.765292308 425554.452400001 310671.049920001 157299.717098591 161279.506115385 241814.370820513 132074.8304 269935.556216216 236286.790928572 259560.693 392647.458461538 305209.139423077 338004.1728 462933.588 289793.965333334 282541.058181819 393202.31071875 123601.901806452 190317.542058823 124116.650482759 171382.148888889 97043.5248275862 140354.255853659 [720][M]+ 36 15 323 TRUE FALSE 0 0 1 0 - - - - - - 3 2'-hydroxy 3,6,7,4'-tetramethylquercetagetin;O-feruloylquinate;(E)-1-(glycylcystein-S-yl)-7-(methylthio)-heptylhydroximate CPD-14861;CPD-416;CPD-12400 1 5-O-Feruloylquinic C02572
M391T40_1 4.64052528438094 0.000108699263174391 0.00216450216450216 0.00062645942997123 0.00565386624040257 1 1 1 1.24771607893395 Sc:Vv 0.312778729758638 0.291684825830231 up 8866 M391T40_1 391.138373359537 391.134739005033 391.141997709571 40.3875 37.603 43.853 16 16 4909 3960.07826086957 2791.81237254423 1437.26 1690.372 2048.36403910319 3203.2 6407.54274193548 11881.8142 9479.92725 5668.37 7066.9858 5071.00695652174 8913.93272727272 5292.936 3975.06062746048 8051.57408796038 2816.67908598247 1448.325 2066.38826028924 1797.01875 16870.0683783784 13400.2314376831 14108.772 12311.1232765599 10297.9913330078 13036.0018068949 [M+H]+ 390.136 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Chlorpheniramine;Dexchlorpheniramine C07780;C07783
M391T40_3 5.45210009246893 0.000210464965763738 0.00216450216450216 0.00101711991973783 0.00565386624040257 1 1 1 1.30412846396823 Sc:Vv 0.254217076831072 0.247021104923929 up 8883 M391T40_3 391.234779838266 391.229162764939 391.237630224714 40.147 38.428 44.66 13 13 18890 3012.345 1862.9325 5147.19857142857 3360.72630769231 6748.87972412109 4868.4143371582 5868.35847368421 6924.60066666667 10292.2912808373 10567.2618424892 10748.58999185 6221.912 8748.13695652174 6850.35 4670.6035 5517.50045454546 8591.10940192728 4439.46264087453 7134.33354680678 6203.89037322998 25274.8371976965 34336.1129927635 28004.7038177041 42252.5351612903 28139.7611627579 8872.8894375 [M+H]+ 390.224 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione;RU-0211;Rehmaionoside;Rehmaionoside C15310;C13707;C17450;C17451
M391T462 3.13939647517756 1.38565412543279e-05 0.00216450216450216 0.000154608986809707 0.00565386624040257 1 1 1 1.04026059454319 Sc:Vv 0.266921773305064 0.189554243775613 up 8878 M391T462 391.192479564263 391.190456466775 391.194207147537 461.8695 456.311 473.768 16 15 5983 7875.11438327365 10925.5302370512 9815.70220947266 9393.42205458421 10724.1365740741 8706.50070800781 8219.41642857141 13081.5971111111 12181.408 17032.35 13159.04 19991.0988923077 12061.2717626953 12381.8456666667 11273.0946428572 12374.38790625 10848.6320925112 10517.4579344262 4254.67513020833 8764.09164428711 36819.1395 32173.15885 29454.0799999999 24051.9377161662 33681.6921739131 52320.766877551 54 1 136 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 6,8-Di-DMA-chrysin;6-Geranylchrysin;8-Geranylchrysin;Meclizine C11573;C11574;C11575;C07116
M391T478 4.00830248907109 0.000226611676721429 0.00216450216450216 0.00107560495890749 0.00565386624040257 1 1 1 1.0951949993509 Sc:Vv 0.250930900734929 0.217327369536572 up 8856 M391T478 391.018347843331 391.016002476568 391.019888426111 477.563 473.51 483.427 16 16 3462 6069.09137360946 2726.60713636363 2248.88965639861 8529.01987096775 5297.26153846153 4824.18077777777 10078.6183125 22393.6608068848 16285.88325 23632.94803125 17691.8080769231 21697.2963078817 19629.9292553711 14167.2510645161 6506.23399999999 2671.35696411133 3368.2597878196 5011.67757575759 3377.13713513513 12176.9328571429 21904.617401123 21728.3951818181 18753.0907407408 29558.2521711077 14708.1586736043 17987.20224 [717][M+2]+ 120 2 144 TRUE TRUE 0 0 1 0 - - - - - - 2 orotidine 5'-phosphate;arbutin-6-phosphate OROTIDINE-5-PHOSPHATE;CPD-1162 4 Orotidine;Arbutin;Daphnoretin;Coumestrol C01103;C06187;C09216;C15095
M391T509 8.97338937180367 7.03472166628084e-06 0.00216450216450216 9.9407719507769e-05 0.00565386624040257 1 1 1 1.44630784291593 Sc:Vv 0.266865392465915 0.183627237590527 up 8855 M391T509 391.007680733082 391.006757947372 391.013178958931 509.349 503.785 514.787 26 26 7847 3435.35000000004 7140.01866666661 6087.94733333332 6702.59253333332 6164.25866666662 6685.6429090909 55631.9750000003 63974.0295070423 43284.96832 35492.0358260868 38245.4247727271 38678.86155 40827.0101818183 24610.7093636365 7768.00200000003 6741.92960000005 12828.70715 6119.80066666672 3561.25 9896.18161111111 68981.8903846154 68002.1905000001 28884.5931818182 92013.5699999999 31605.4587272728 31038.4438399999 90 1 144 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate C18349
M391T512 0.121142590977875 4.08710828339605e-05 0.00216450216450216 0.000323583381063214 0.00565386624040257 1 1 1 1.37907988879726 Sc:Vv 0.260794442046143 0.0587626675673545 down 8863 M391T512 391.104255370036 391.102193170634 391.114004197341 512.39 509.938 524.532 20 19 11961 29597.7002380952 29560.1292000001 11008.0276666666 37469.8610526314 23368.3436000001 25909.7631578946 60381.5917272729 48752.9007647058 45294.6736190477 37713.1540499999 41634.5333999998 28304.0031724137 29634.662736842 29609.0669999999 15751.3895 15210.9796111111 39838.5630000001 18500.0793457031 14697.2057142858 31437.8206842106 3202.12346496582 3536.64246063232 3777.21015046772 3659.57180625514 3629.82282714844 5053.12392934163 [721][M]+ [M+H]+ 390.092 6 2 127 TRUE FALSE 0 0 1 0 - - - - - - 2 2'-hydroxy 3,6,7,4'-tetramethylquercetagetin;feruloylserotonin CPD-14861;CPD-8935 1 Estra-1,3,5(10)-triene-3,17beta-diol C15424
M392T31_1 5.10369877522709 0.000511190141498448 0.00216450216450216 0.00197699424131489 0.00565386624040257 1 1 1 1.12333172354062 Sc:Vv 0.208611520212528 0.177940520517524 up 8905 M392T31_1 392.213362672492 392.205252120934 392.215339102422 31.166 29.834 40.452 15 14 14326 2774.7631072998 1210.3071419398 1924.59061547984 2410.09946586972 3616.71011493081 3314.51883850098 10760.5184615385 8307.3893 11196.4293409091 8929.75575 6839.868 6975.39162790698 11750.20875 10822.9712222222 4559.40391206741 2123.43598175049 871.111670902797 2870.79837935311 3962.87840570722 1270.81867517744 20524.1071428571 20027.10192 16009.9009411765 39664.25456 6063.75 20420.29965625 [722][M+1]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hydroxyzine C07045
M392T369 14.8575679869929 0.0120249166325069 0.0411255411255411 0.0242291250811283 0.0676525796856005 0.861111111111111 0.583333333333333 1 1.33136557293596 Sc:Vv 2.16979017794371 8.7650418063368e-08 up 8898 M392T369 392.148049276948 392.145932879584 392.150939709311 368.944 366.617 372.467 18 18 172781 7529.83622222222 6095.19627685547 4897.29625000001 6254.98361538462 8993.45100000001 5693.19700000001 6626.16008333331 5102.9785263158 7740.38086956523 6715.63200000002 6821.47769230769 5567.09736842105 4324.17779999999 161064.401953125 5536.34890476191 4359.95163157895 7527.55429411761 2038.141 6735.6956521739 3754.23124999999 250882.827102661 167146.091772079 396225.878751628 24336.7821063995 514892.429390462 337242.925585938 3 4 215 TRUE FALSE 0 0 1 0 - - - - - - 3 allocryptopine;16-hydroxytabersonine;portulacaxanthin II ALLOCRYPTOPINE;16-HYDROXYTABERSONINE;CPD-8670 7 2-(Glutathion-S-yl)-2-methylbut-3-en-1-ol;Allocryptopine;Heroin;Fumaricine;Homochelidonine;Rosmarinine;Portulacaxanthin C21374;C02134;C06534;C09444;C12257;C10380;C08565
M392T371 15.3784597184909 6.00206357142557e-05 0.00216450216450216 0.000412186106362444 0.00565386624040257 1 1 1 1.35836592916365 Sc:Vv 0.171077888511708 0.0367394936235387 up 8893 M392T371 392.094073278863 392.09252510133 392.095945186942 371.494 367.377 377.044 21 21 172781 10655.095 8057.4175 8893.48083870967 10951.647368421 6175.84382352942 26666.1059032258 195330.07935 226875.5811 271725.104368422 305416.62 248498.629473683 240084.6875 292110.147157895 309862.657894737 6360.09695892334 8606.78700764974 4322.968 5062.35685007196 8324.00608520508 5959.74013943142 242614.193684211 179514.149 439062.131578947 76003.6066666666 565321.794736842 374724.909947369 [724][M]+ [M+Na]+ 369.107 3 9 215 TRUE FALSE 0 0 1 0 - - - - - - 2 dioxindole-3-acetyl-3-O-beta-glucose;7-hydroxy-2-oxindole-3-acetate glucoside CPD-9642;7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO 0 - -
M392T509 15.0885775115175 2.17717839206458e-05 0.00216450216450216 0.000205269337253434 0.00565386624040257 1 1 1 1.68393256659223 Sc:Vv 0.350904106792138 1.66408580894219e-08 up 8888 M392T509 392.004554568438 392.000731299553 392.008707656578 508.764 500.395 514.375 21 21 6616 3943.31520160876 3289.59954170559 1383.41988888888 1948.93500000002 3747.56744893392 2227.81072727273 6025.69023076927 14878.3443636364 13989.9166363636 10947.4819999999 10865.4085714285 10833.68265 7120.00250000003 17798.8000952381 2997.31599999999 2398.67999999998 4016.56471428568 4295.00700619346 2360.7568359375 2628.26454545454 32380.0026086955 50671.6450714285 22712.6552999999 114606.565410257 24848.0702380954 34029.5314814815 [M+NH4]+ 373.977 90 1 54 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M392T512 0.235703871283835 0.0011998274109575 0.00216450216450216 0.0038158074284243 0.00565386624040257 1 1 1 1.09954331244964 Sc:Vv 0.330291023016599 0.156175024797237 down 8896 M392T512 392.107049169227 392.103838456812 392.111849315923 512.1005 509.78 514.787 18 18 2734 5703.80737304688 5208.53333333333 2817.97145454545 10914.0215384616 5572.56325000002 9749.40340740738 13554.353 10642.1615238096 9262.47557142859 8780.69540983608 8049.13199999998 6300.82818181816 3676.51609999997 7403.94247368423 2789.75765217391 1728.34920000002 6854.14167857142 4148.51637499999 2417.8815723766 5430.92222222222 1660.71434422543 1617.1102824964 1428.66943359375 1319.3412645128 1612.61125102796 2387.44852347996 [721][M+1]+ 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 6-hydroxyprotopine 6-HYDROXYPROTOPINE 3 6-Hydroxyprotopine;Corpaine;Chlorophacinone C05190;C09393;C18514
M393T163 5.26300410093501 0.00623881887297063 0.0151515151515152 0.0140948872962175 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.07708145918421 Sc:Vv 0.467180294146014 0.0695035307311043 up 8918 M393T163 393.074996780894 393.064899323347 393.077761143898 162.645 150.698 191.527 29 23 12303 3141.1264 5527.51239130434 13005.4148631376 7753.21328571428 12490.1188461538 15210.1992797852 10013.3765217391 20373.3973888889 28770.2891470588 34919.15175 34480.1191111111 26308.4790952381 17273.730125 50427.0009361702 5551.07077777778 7940.30651679406 2264.4505882353 4164.17238709677 2976.264 12708.4657777778 7379.35263157895 21911.6436 57720.8980508475 67778.3449756097 120855.309928571 41031.5747368421 [723][M+1]+ 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 luteone;phaseoluteone;2,3-dehydrokievitone;(+)-sesamin;hinokinin CPD-6642;CPD-6643;CPD-6645;CPD-8922;CPD-17598 6 Sodium;Cyclokievitone;Licoisoflavone;Luteone;Hinokinin;Sesamin C13416;C10207;C10486;C10498;C10627;C10882
M393T313 0.138818232994275 0.00544954903538512 0.00216450216450216 0.0126048294332132 0.00565386624040257 1 1 1 1.11819025798612 Sc:Vv 0.300420917347025 0.250691844483898 down 8916 M393T313 393.042302122324 393.035473757855 393.047924773102 313.1805 305.012 315.179 16 16 11155 59236.2907500001 9171.33829217208 8414.58024516859 5880.265 6133.30087499999 26622.4294736842 13840.7067 8466.19213256836 11952.0377647059 10019.37 17405.6066666666 8530.21357142857 13365.4938421053 17842.3496842106 23829.5656071429 20630.6641111111 24548.2382962963 26725.0791111112 17058.2775789474 21759.0240000001 7557.7437551398 2909.56575775146 4167.04351806641 4732.7276354338 3037.1368927002 5607.58320007324 [M+Na]+ 370.061 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M393T360 5.0079418555939 0.00608534949397431 0.00216450216450216 0.0138065329989687 0.00565386624040257 1 1 1 1.08110080269849 Sc:Vv 0.323937377648173 0.250693425095268 up 8921 M393T360 393.078220520647 393.076158625357 393.082504270562 360.027 353.664 367.884 17 14 18574 10987.9562495305 6407.95428571431 10031.8443739149 7937.83062744141 8703.94124348958 9419.1349845097 22835.9904761905 16499.0745333333 39422.4195556641 23406.708 26928.6 40006.1452462333 42359.0169999999 36737.7047467913 40252.9617141197 28848.194152832 8909.94947368419 10161.6518007476 10071.5392140356 11174.85475 117183.315151515 137558.701645161 19453.7053846154 23531.2164705883 52987.6925999999 76129.972413793 51 4 12 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fraxin C09266
M393T371 5.87099402831043 0.0064977732157254 0.025974025974026 0.0145859623596934 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.041671168564 Sc:Vv 0.196068452070649 0.159260014654794 up 8923 M393T371 393.097033249134 393.087633912413 393.100958879643 370.9675 355.884 372.79 20 19 33243 6313.81600952148 6414.60445628447 7351.36949920654 7269.84482709099 8097.44209558824 5243.12952631577 45359.2167 43975.6610526317 58589.7631111111 58186.268235294 60701.1999999999 42902.5882352942 57938.6000000002 70535.1200000001 29399.332 23919.5704761905 8316.54636363636 5764.06344943576 7821.495 5578.62097886029 48664.5642857142 37123.44375 84200.4310714287 10529.2353541667 109963.944444444 74085.8818888891 [724][M+1]+ 3 4 23 TRUE TRUE 0 0 1 0 - - - - - - 2 (+)-sesaminol;(+)-sesamolin CPD-14837;CPD-8928 5 Styraxin;Norsolorinic;Fusarenone;Glucocochlearin;2-Methylpropyl C10887;C20452;C19583;C08407;C17256
M393T42 0.179075164359312 4.24704421476763e-06 0.00216450216450216 7.23659403377145e-05 0.00565386624040257 1 1 1 1.21921939226886 Sc:Vv 0.107680677012155 4.89489554293935e-09 down 8934 M393T42 393.208744656104 393.205219844797 393.209877696972 42.059 34.946 46.76 26 26 209701 395031.65 229366.109384615 415133.085333333 227225.559666667 319330.630125 154368.3456 418546.91 343518.20316 332540.52984 337960.4775625 337267.592307692 342100.299782609 342971.663170213 259478.68632 517548.83225 580382.69 249234.006307692 138299.928 485181.096694444 271359.493333333 64752.32 54277.6883703703 51727.902375 53814.1732105263 91591.1309189189 45628.26675 [729][M]+ [M+Na]+ 370.219 77 13 380 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 7 Abyssinone;Mulberrofuran;Hispaglabridin;Betamethasone;Paramethasone;9alpha-Fluoro-11beta,17alpha,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione;Dexamethasone C08573;C08846;C10425;C06848;C07413;C15319;C15643
M393T429 4.80044188194211 0.00151425629209416 0.00216450216450216 0.0045695870703673 0.00565386624040257 1 1 1 1.11659483101971 Sc:Vv 0.174185562132687 1.22086489459742e-08 up 8915 M393T429 393.04187088893 393.040387499047 393.04301429654 429.177 427.014 436.116 21 20 13233 12230.9872222222 12571.6074 8185.83933333333 9026.37022222225 12724.56 9577.25205 22364.056 14230.5852380952 13711.6787368421 14450.1561923077 16256.66 17448.0653846154 13132.8329473684 16023.38205 6033.03170928955 3984.13357142856 5258.19275565769 7996.92668762207 5202.43074493408 6895.33795166016 69177.3627500002 81619.8718421054 19481.8114895291 73737.0893749998 21512.3823529412 36949.5789473683 56 5 39 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Epithienamycin C11755
M394T164 6.26881626360534 0.000576074953289946 0.00216450216450216 0.0021840508770487 0.00565386624040257 1 1 1 1.26365624085848 Sc:Vv 0.32844650255014 0.0790910925888202 up 8947 M394T164 394.07374471827 394.071365936675 394.083381890141 164.387 153.848 181.051 20 15 6835 6745.61340876988 3004.23213026259 7155.83516235352 3388.84957449777 5978.81623229981 2426.11640625 6835.34207407407 13149.32192 18378.8346666667 13855.2882352941 19206.2297058823 12816.3411111111 10585.89 19560.0272727273 1582.95291666667 3251.43006758256 2653.14375940959 3643.43090820312 3937.59539794922 3468.00666666666 8388.33003997803 13755.1363333333 18374.0564516129 38654.2577631579 56457.5386538461 60587.2905762712 27 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 5-(methylthio)pentyldesulfoglucosinolate CPDQT-285 0 - -
M394T279 0.0123874360539697 0.000109869001701374 0.00216450216450216 0.000630727467286647 0.00565386624040257 1 1 1 2.10169170401045 Sc:Vv 0.614329962568307 3.76554521087054e-08 down 8946 M394T279 394.065426689516 394.060658642361 394.06815694988 278.739 276.805 280.608 14 14 14353 46204.0721435547 3075.51399999998 19183.3917982313 35004.3997469815 39117.3726060655 6807.48123529412 16556.9234375 6700.70499999999 5372.5549621582 6778.88000000001 3490.82185714285 2616.62000000003 15482.2776000977 11490.4134521484 5550.34999999994 7224.89976744186 11566.892 3722.66400000001 2645.0736 12284.52 9552.21176470587 4323.6118927002 0 5641.1599590595 0 1508.78119659424 [M+K]+ 355.105 45 1 298 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M394T42 0.227608680332193 0.000112723082887981 0.00216450216450216 0.000643342371608734 0.00565386624040257 1 1 1 1.08240634977424 Sc:Vv 0.128286593323522 0.0690812582059952 down 8958 M394T42 394.212237330449 394.20767031109 394.21719252026 42.035 34.306 57.834 30 26 47120 80416.4033333334 41644.37578125 88020.54248 39263.3404 59927.8071428572 28343.052 77453.4460322581 63372.64776 59634.6984 70002.9213404255 65426.8491219512 61712.2412307692 56464.2661111111 47225.33256 90425.0655 108883.160709677 45057.8512258065 25833.6915 90121.4385714286 53175.0764285714 15436.8684444444 15922.1127368421 11968.313 11512.7837826087 10662.9047692308 18757.3248333333 [729][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 6-O-methyl-N-deacetylisoipecoside aglycon CPD-14813 1 Tamoxifen C07108
M395T155 0.200316150003805 0.00253675206424492 0.00216450216450216 0.00687059191447882 0.00565386624040257 1 1 1 1.02507549063246 Sc:Vv 0.19629826893632 1.79596503141403e-08 down 8982 M395T155 395.130636754602 395.128273778983 395.131548867648 154.706 129.437 163.683 43 26 171859 367516.39925 481078.579666667 1466591.955375 352614.052888889 632263.849285715 1860481.281875 506184.465090909 371814.585 346186.824 296159.833238095 309050.480869565 494627.88030303 397141.242956521 341051.887862069 332349.721681818 200383.5475 405870.225913044 100336.7316 14460.31176 306234.0143 334189.01325 252223.052 104042.68 258044.606322581 98714.1854999999 154997.843913043 [734][M]+ [M+K]+ 356.167 [M+Na]+ 372.141 117 21 107 TRUE FALSE 0 0 1 0 - - - - - - 2 aloesin;syringin CPD-11558;CPD-63 3 Aloesin;Podolactone;Syringin C08994;C09172;C01533
M395T280 0.0484702643774967 0.00432906884263297 0.025974025974026 0.0105050283555905 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.51430328185505 Sc:Vv 0.499186245745977 0.156490524240352 down 8974 M395T280 395.066362128505 395.065205932529 395.0717562388 280.01 263.325 281.944 18 18 30492 55460.595652174 893.872000000008 21275.9212646484 68926.012 48738.0346679688 56483.3020555555 28484.2948235294 17640.34125 22021.1971111111 30753.3993529411 28732.840631579 44144.7568421053 58179.9305263159 68458.0920625002 86725.6888888889 30733.9680714286 51814.913611111 57377.78375 53977.82 40839.904 8300.13208007812 4685.11405029297 682.799246651786 9636.2000180199 907.200714111328 4988.82258453369 [731][M]+ [M+Na]+ 372.079 45 8 109 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M395T310 0.093255370201073 0.000492077056904044 0.00216450216450216 0.00192268194018639 0.00565386624040257 1 1 1 1.42898493878411 Sc:Vv 0.566921413115043 0.152182505642236 down 8975 M395T310 395.066610958561 395.061712826469 395.074593121173 309.776 295.392 324.933 23 19 18854 17798.2831764706 28246.5693548387 47563.8630625 59327.95932 146246.46853012 43713.5366875 32557.5682307692 30767.3826086956 18762.1532 6968.42363636364 7161.24738461535 10304.4209230769 34211.4946122449 34057.7703649902 30326.9191785714 31248.2344909668 17491.50975 24463.9466666667 10333.7142857143 34314.3625 48775.934029541 46475.2211291504 9381.59310344827 50435.6187500002 41336.7155343515 73778.5599318284 [M+Na]+ 372.073 105 9 144 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 2-O-Caffeoylglucarate C03062
M395T379 0.12742541000734 1.91643140082135e-07 0.00216450216450216 9.86878534129147e-06 0.00565386624040257 1 1 1 1.48291024147845 Sc:Vv 0.106632299616 0.0251031485629001 down 8967 M395T379 394.980161560802 394.978151430278 394.981340447865 378.8565 374.187 382.494 26 26 28023 65072.5858823529 77607.4000000002 49449.7675624999 97158.5579999999 97852.7714999998 71149.8000000002 36349.68 43628.7905625001 42833.8120000001 48232.7895000001 46439.455 44841.933888889 46976.388888889 49149.9737647057 39297.6675 33550.7089411764 86957.4775789474 41929.8463124999 85878.3790476189 43810.7450000001 12272.4 10215.6824482759 13862.1131875 16488.8591538461 12755.1178947368 14841.5068125 [M+K]+ 356.017 3 13 48 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Azothoate C19020
M395T509 5.38828991380311 9.46252449859673e-06 0.00216450216450216 0.000120222961733093 0.00565386624040257 1 1 1 1.32120780993787 Sc:Vv 0.239223657669077 0.115138690402848 up 8965 M395T509 394.961774707772 394.95550524944 394.964386934396 508.8435 501.669 514.375 14 14 5208 3340.62383161272 1485.12750244141 3549.58528320313 3478.48570331774 2760.32178216232 1650.66366666666 13817.97225 19416.966 15854.874 14942.2878333334 12711.6027619047 10864.809 9352.50699869792 10096.0596250001 5384.07267694888 4325.71641177223 2498.92799999998 6830.16885528564 3661.55507940995 4829.98145000751 8510.76669311523 20831.1764571428 12833.5193749999 13000.8965217391 16805.2640294118 18354.8985454545 90 2 53 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M395T99 13.6921530298795 0.000757341496800746 0.00216450216450216 0.00268194698129108 0.00565386624040257 1 1 1 1.57108013449338 Sc:Vv 0.711191093833575 0.269366826579906 up 8979 M395T99 395.109366732107 395.102709717868 395.111744161752 99.315 78.181 119.869 23 18 20945 14214.6455998012 4790.55628255208 17884.8716406053 4276.52266666667 1806.40075 36916.5948787591 17297.5227878788 92424.2887714285 80435.8493636364 171280.811881356 186955.665475 105079.962882353 85154.1832820513 314211.162428571 2540.11783333333 3915.7368342702 2596.12436363636 5521.92299913679 2177.40869445801 8647.98636765914 56270.5753076923 330381.352125 182092.683913043 213799.510555556 211176.5125 348440.252289855 [733][M]+ [M+K]+ 356.146 88 10 36 TRUE FALSE 0 0 1 0 - - - - - - 2 (+)-sesamolinol;2,4-diamino-6-ethyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine CPD-8927;CPD0-1585 5 Justicidin;Sinensetin;Tangeretin;Sesamolinol;(1'S)-Averantin C10633;C10186;C10190;C10883;C20499
M396T276 0.224540141987567 0.0106786789258108 0.00865800865800866 0.0219722135335592 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.25640617519673 Sc:Vv 0.681861600056168 0.202424543743892 down 9003 M396T276 396.060987698502 396.057586515687 396.069256415645 276.303 262.332 281.944 22 21 16746 17824.194 27191.2666666667 24931.8602692307 21654.1301052631 21944.0896606445 14049.3043888889 70356.1312000001 41896.4013157894 11594.6450666667 20776.9600000001 14250.676875 22346.3224507042 18083.4271428571 21447.5433571429 38868.2264999999 16663.6352 32506.0202083333 20594.4277 21646.197 27044.0289230768 21390.5895000001 6553.35294342041 2494.35648193359 8418.84685714282 543.342897949219 5067.47673499066 [731][M+1]+ 45 10 124 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Deacetoxycephalosporin C06565
M396T311 6.24609688783756 0.00180050448967425 0.00216450216450216 0.00523077778077965 0.00565386624040257 1 1 1 1.31229711249328 Sc:Vv 0.402540857412061 3.84632718967939e-08 up 9013 M396T311 396.174357266789 396.16440736732 396.176871159979 311.427 297.021 320.281 15 15 4575 3934.64129997702 1097.17800000001 5004.55560684204 6248.24910481771 5370.05055685604 804.355999999998 3634.06058823529 5551.77826286765 7386.78141666669 4831.79728571429 6153.07000000001 4892.96818181817 2185.33933333334 8929.59935483869 4118.67190192728 4364.73123076923 6430.67190372243 3375.30044555664 1730.52851486206 5140.62826538086 14138.95 20412.4715789474 5483.52687500002 5375.6653846154 16656.84 11427.416 38 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Oxidized;1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline;Ketanserin;N-Desmethyltamoxifen C03717;C11563;C07464;C16546
M396T342 0.0963361313432831 0.000235036721595582 0.00216450216450216 0.00110754578589148 0.00565386624040257 1 1 1 1.60031334895059 Sc:Vv 0.256135926955447 0.0982810412976777 down 8997 M396T342 395.964054487301 395.962612491406 395.96561869627 342.329 340.313 346.924 13 13 2209 4669.50876470588 2078.34207388071 3712.40856464093 13224.9245555556 8341.22299999998 11120.34 3219.88685714285 3440.09673309326 2250.17300000003 2798.52711111112 3306.05754852295 4418.62958333333 3749.21288844517 1865.836 2298.78000000001 2965.75999999999 1567.33506266276 2229.24611990792 1999.75599999999 2507.80552941176 829.165178571429 185.896877288818 1691.23748779297 400.695556640625 566.697904146635 215.487762451172 [M+H]+ 394.956 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M396T379 0.255900652329117 1.01269317649459e-05 0.00216450216450216 0.000125593182236781 0.00565386624040257 1 1 1 1.20173927301245 Sc:Vv 0.10938500652452 0.0606521913936229 down 9000 M396T379 395.983658644525 395.981057738707 395.986121510059 379.135 372.809 380.724 21 21 3759 8288.08749999999 9417.6666666667 6943.06799999996 13707.3340540541 12446.1633333333 10982.2216666667 6794.8407692308 6514.73600000001 5519.55944444445 6699.22000000001 6952.20166666671 7355.72076923078 7989.74399999999 7140.21377777779 6954.81818181818 4833.61724999999 10207.26 6573.82366666668 10779.93 5249.51759999999 2393.846 3779.75389099121 3246.83823529411 3751.17125525841 4853.16159566243 4400.90569559733 97 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M397T157 0.0273648266994185 1.25336303345527e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 1.89866180214721 Sc:Vv 0.289170591357035 0.0826825850213467 down 9034 M397T157 397.146101281358 397.14333194529 397.147322996632 156.882 140.101 164.953 39 26 134585 1060562.43348837 337707.7455 1237278.58880952 284302.56 584490.087627907 1032147.63385714 574801.424377358 308652.322727273 282140.734909091 239268.373333333 301330.679303031 343970.217181819 353428.167272727 276459.359727273 879168.965113636 497214.831870968 1154735.62823077 514226.370272727 33964.3562500001 1201542.24415385 34565.4048695652 8022.25292307693 25409.7620689655 46597.1935517241 16259.7178 28365.9814285714 [M+Na]+ 374.158 125 18 254 TRUE FALSE 0 0 1 0 - - - - - - 1 7-deoxyloganin 7-DEOXYLOGANIN 3 3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione;Deoxyloganin;8-Epideoxyloganin C14992;C06071;C11648
M397T232 9.0293254470359 1.76845145145335e-05 0.00216450216450216 0.000180326831871093 0.00565386624040257 1 1 1 1.56394616422628 Sc:Vv 0.376259774860485 4.25692715288391e-09 up 9038 M397T232 397.163163085542 397.160338030443 397.16777043077 231.745 220.629 244.237 17 16 4157 2243.97375 2161.60952380952 6885.16523809524 1676.68000000001 5334.8404505803 4984.59975 4015.65966666667 7614.20218781502 10516.851524353 12908.7 15187.7069545455 14162.3095121951 8042.93547363281 8875.09333333334 3512.9991 4086.62697753906 10498.9925 3037.56213684082 1453.85337524414 5678.47757747255 27964.77 28511.13875 16998.375390734 25803.6588571429 10232.8935841527 17978.6300434783 200 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 rot-2'-enonate;laudanosine CPD-9534;CPD-15741 6 Gartanin;Phantomolin;Hexahydrocurcumin;Biondinin;Hydroxyzine;Fluotrimazole C10063;C09527;C17826;C17848;C07045;C18939
M397T277 0.165867546656519 5.52182186898169e-05 0.00216450216450216 0.000391556451831229 0.00565386624040257 1 1 1 1.32277933437331 Sc:Vv 0.410836726123876 0.16314665109763 down 9025 M397T277 397.057927687557 397.054820863638 397.063520094878 276.583 274.879 279.237 20 20 10252 32915.2592307693 12991.86 11309.9744166667 32923.8560000001 29953.1286486486 48018.608 30402.6866666667 18271.9877217611 6800.17999999998 12676.7502272727 10676.7623529412 16627.0190476191 19345.44352 16949.314516129 44574.7185416667 24953.7298 22123.0447407407 32390.3354210525 18431.046125 33363.2114999999 8232.48999999999 11749.9507141113 5699.68331473214 9452.10599481492 5135.61748157848 7961.67772152549 [731][M+2]+ 45 4 247 TRUE FALSE 0 0 1 0 - - - - - - 2 α-ribazole 5'-phosphate;4'-phosphopantetheine ALPHA-RIBAZOLE-5-P;PANTETHEINE-P 3 Chlorophacinone;N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole;Pantetheine C18514;C04778;C01134
M397T333 4.20274654148984 4.31150725276628e-05 0.00216450216450216 0.000332532714088951 0.00565386624040257 1 1 1 1.08224129025582 Sc:Vv 0.172723226688236 0.0824089828535367 up 9023 M397T333 397.020509770474 397.015876542959 397.022145760212 333.444 328.896 350.799 23 22 8600 3521.80833333334 4111.98500000001 7306.22314999999 3120.34071044922 2609.85620117188 5615.42624999999 11330.3602105263 10514.5606842106 11641.5327777778 11443.8071428572 12393.4396111111 10492.7735294117 14492.3058421053 15798.4110857143 1979.75555555556 2633.2005 6783.5355 2358.4197585162 1569.9518181296 3560.34 23911.1275 38667.0288333334 23255.5688636364 21445.8705882353 39604.5765000001 31672.5588421052 [M+K]+ 358.054 78 1 54 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 L791456 C11718
M397T335 0.242989430778352 0.00252054705412551 0.00216450216450216 0.0068391580233911 0.00565386624040257 1 1 1 1.1669131757856 Sc:Vv 0.597956679124362 6.01945293813795e-08 down 9018 M397T335 396.900177536691 396.895148003586 396.904053297441 334.857 329.865 341.092 26 24 2050 8076.59439999998 6925.66473529411 3016.91923076924 8495.93566666666 9341.97588235295 9292.26666666665 13529.3914736842 18606.6972 10650.0845 7797.45103448275 3858.9311764706 6843.505 13891.0835714286 954.319166666668 10719.6796875 11943.755 10547.9080882353 7434.28736842106 9203.61109090909 6383.94166666667 14059.8585 1775.18854545455 3941.28813043479 3459.26666666667 2335.20054408482 3008.07445384838 [725][M+4]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M397T379 0.14771508257797 4.25664151954607e-05 0.00216450216450216 0.000330550425002003 0.00565386624040257 1 1 1 1.43209631626776 Sc:Vv 0.10463868092156 2.07460796869166e-08 down 9020 M397T379 396.97830362249 396.974093034849 396.979536170078 378.653 374.187 381.295 22 22 6151 17191.355 16532.061 10582.06125 24252.1714285714 21946.4631578947 16870.3189333333 10638.8826666666 11799.6490588236 10183.2988571429 11881.2421538462 11941.4184615385 9324.64545454548 12078.0053333333 12355.2514285714 9505.99694444445 7491.06666666669 18784.6363571428 10353.3978125 18863.7692105263 11676.1333333333 4111.12350463867 1510.37714285713 4996.07857142862 6216.39633178711 3532.00258695162 5585.5744934082 [M+Na]+ 373.985 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fenazaflor C19029
M397T38 0.0540201895724417 0.00607345895815351 0.00216450216450216 0.0137822152038238 0.00565386624040257 1 1 1 1.11304013589338 Sc:Vv 0.523769706393454 0.293921829402037 down 9045 M397T38 397.381450580243 397.374320878088 397.384000707822 38.406 28.393 51.853 20 15 33145 109012.755 5771.89125 29166.2348235294 12871.1435294118 9985.74826086957 9198.59666666666 922.303066666667 1060.57979090074 496.75341796875 1044.05882072449 1271.99414730072 190.252538982191 311.312755584717 631.010881000095 1434.74681854248 2322.645 3538.1916 8360.17454545455 3247.93871231079 3420.3 1187.80306961957 3797.70975 2614.92 1880.94727272727 2200.7828 3008.025 8 1 213 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M397T386 18.6458569287635 1.45281714234772e-10 0.00216450216450216 1.55279737659837e-07 0.00565386624040257 1 1 1 1.70317808751268 Sc:Vv 0.0527896584958866 0.0482560837386749 up 9031 M397T386 397.109732396747 397.108814047926 397.117758279831 386.0835 383.163 388.484 16 16 45984 5005.96645220588 3702.58776000001 4890.74479273746 6393.35504150391 4798.50113932292 6674.35879177517 58585.6222 54969.6994444443 54257.3012432431 53750.6105263158 47499.0216666667 55223.4375000002 52863.6263157896 55105.2452222222 6644.33717854818 5469.21756998698 6431.19204033746 3735.89999999999 5224.18389587402 6404.82819620768 113993.1002 134661.541666667 115426.56 117027.96 167770.708 137942.934210526 [M+Na]+ 374.126 57 14 34 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide;Famoxadone C11564;C18591
M397T444 4.76903146974949 0.00089463493880192 0.00432900432900433 0.00304258691799079 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.07126750521872 Sc:Vv 0.152202353306061 0.10118791977513 up 9027 M397T444 397.072860638477 397.070685321007 397.074238471896 443.9425 441.393 448.545 22 22 32336 9856.97737037036 15839.01475 14021.1236744186 9352.07187500001 9121.04021428573 8877.3090263035 24551.3471739131 17457.8331052631 21910.4257272727 19340.37 17857.9622608696 18020.153125 16647.68 23484.0848 4133.88159090909 6148.34879999999 6198.43714285715 5914.18624999999 2964.80035400391 8494.90662857143 93490.4222999999 76495.2066666667 61642.7306249998 22984.1800079346 131172.45 86081.9292500002 [M+K]+ 358.112 31 2 44 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cellobionate C20888
M397T509 12.8171106030731 9.53190645218235e-07 0.00216450216450216 2.72006369316281e-05 0.00565386624040257 1 1 1 1.67554927884166 Sc:Vv 0.441642188418152 4.93463813682762e-08 up 9021 M397T509 396.9764536355 396.971351568286 396.977414818198 509.06 503.87 514.375 19 19 5126 939.95 2617.81866666665 1701.4116768215 1418.62917137146 2595.87278657801 1954.18571428571 4681.60766666669 20415.077888889 19778.9311818182 17657.6925 15101.33 12791.4093913044 5047.98221052631 13782.456 2567.63692307692 2768.93192331414 1956.336 3018.42280177066 1695.82563636362 2933.40417480469 5772.76004347827 18042.8383333333 16630.3578947369 16161.0850967742 24264.8967272727 24526.8757000001 [M+Na]+ 373.977 90 1 48 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M397T63 11.7415398149101 0.000116457818129271 0.00216450216450216 0.000659534955561578 0.00565386624040257 1 1 1 1.51660705272681 Sc:Vv 0.267445070074316 0.245858451970617 up 9035 M397T63 397.163635976542 397.162466694047 397.165098150809 63.233 54.048 74.982 17 15 24267 8311.03442509969 2227.7862 9955.95689506531 7888.11720987956 6070.58487892151 12743.1235207846 41628.62 41560.6642567568 30909.392 35607.8066037736 21035.1129230769 19181.372 36780.4535084746 25011.3252857143 25514.3479672131 3260.94248345558 42215.3489875793 13186.9029459139 3365.3804069519 21308.4184 31838.9674 132510.198395122 103537.156 197333.622596154 42680.8386666667 126725.813537598 48 8 754 TRUE TRUE 0 0 1 0 - - - - - - 2 rot-2'-enonate;laudanosine CPD-9534;CPD-15741 6 Gartanin;Phantomolin;Hexahydrocurcumin;Biondinin;Hydroxyzine;Fluotrimazole C10063;C09527;C17826;C17848;C07045;C18939
M398T155 0.066654618307124 1.50254405450209e-05 0.00216450216450216 0.000162330189869262 0.00565386624040257 1 1 1 1.59296817697579 Sc:Vv 0.261731589048314 0.216617032731404 down 9061 M398T155 398.149471510258 398.142880735986 398.151178496501 154.926 132.253 164.953 38 25 26751 197171.574428572 71655.3379199999 163276.768846154 48875.5744285713 93112.8729130434 198630.160413793 76600.8203333333 104665.746153846 95514.0036923077 52723.1948181818 55796.804 64763.7485714286 67421.1276190477 54012.858 118919.497714286 96457.7952000001 205501.129565217 101310.211927273 5390.90586666668 216871.968576923 4723.73505000001 17121.1728515625 15145.1711585366 10146.4430769231 3540.334375 6198.768 [M+H]+ 397.133 117 1 35 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Acutumine C16910
M398T265 0.174631591611071 0.00155734581721133 0.00432900432900433 0.00466251967735003 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.24518546794867 Sc:Vv 0.748469161899702 0.218220835187856 down 9051 M398T265 398.054712536001 398.052980522255 398.059339925227 264.7 262.844 277.282 17 13 6835 5139.65371938852 2542.73438908504 3386.67552947998 13855.9698947369 12237.5466666667 16974.9959999999 16047.7471428571 16369.48325 4906.43999999996 1768.87383597238 2165.39199999997 8793.85706666665 10402.7965714286 2518.18497576032 11804.1617647059 7072.25938461536 10001.7562105263 12348.2594117647 3348.40257045201 14182.8093 3650.20709698017 2269.10186767578 3748.10556466239 5585.51099571815 2235.59171404157 2636.55240478516 19 1 273 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Glucocochlearin;2-Methylpropyl;6-Thioxanthine C08407;C17256;C16618
M398T31 5.4821803689863 8.51511852980176e-05 0.00216450216450216 0.000526075925143874 0.00565386624040257 1 1 1 1.25133647328057 Sc:Vv 0.185646978325284 0.102039433623798 up 9067 M398T31 398.240427881448 398.238714973107 398.242966890793 30.597 29.254 33.04 26 26 60925 8305.77413793103 14771.4875 7465.15745454546 6414.7825 13666.3506 9865.28071428571 13595.2153809524 13140.1694285714 9535.93671428571 12999.6716666667 13236.45696 14057.42625 14946.5178333333 18070.4116666667 57404.826 8983.40745454545 14860.125 21620.4458823529 13554.75 10625.6805517241 33093.6643333333 102239.1368 90491.9116842105 124137.756956522 97230.0083333334 101858.641153846 [740][M]+ [M+Na]+ 375.251 1 4 538 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M398T313 0.0868660213719796 6.97616675670904e-05 0.00216450216450216 0.000458205545020269 0.00565386624040257 1 1 1 1.66679633792514 Sc:Vv 0.347054451219188 0.175735241101385 down 9057 M398T313 398.091834848205 398.090495927363 398.102641752422 313.3865 311.114 327.416 26 23 89833 282808.490599998 118880.216266667 105856.72 171313.877647059 246054.985333334 165128.855416666 66553.7193749999 33653.6176923077 59666.8961578945 54793.2139999998 51320.0957727273 87415.6411764707 83962.3851000004 32171.1719302326 68776.72275 34403.4392307693 40208.0378333333 50018.3 315981.575684211 113539.3116 12423.2904761905 7427.94000000001 11400.1184102376 36207.1887735849 9872.55827636719 14660.6564102173 [739][M]2+ 36 2 53 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M398T319 0.0257498488861471 0.000367069808354684 0.00216450216450216 0.00154129990600929 0.00565386624040257 1 1 1 1.80111290389738 Sc:Vv 0.69590064402038 0.268282161725379 down 9050 M398T319 398.054401841108 398.046246051894 398.059209509808 319.4395 312.768 321.558 16 16 89833 178012.27408176 8135.58153846156 115716.758067412 25216.275450054 15070.4742857143 12699.9787619048 29497.17455 37571.6748606364 20006.8075 5685.888 9042.18316981133 23039.1363157895 67294.3986061498 28603.541692098 34560.0266666667 31471.2042000001 57354.801875 36730.876 274163.006491268 108209.276 18014.1145882353 4661.49214285714 6309.51079135471 4895.89428571428 6823.55070415296 12242.5064295719 [735][M+2]+ 25 1 273 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Glucocochlearin;2-Methylpropyl;6-Thioxanthine C08407;C17256;C16618
M398T324 0.0589067013946921 0.001357231432026 0.00216450216450216 0.00420584342285969 0.00565386624040257 1 1 1 1.867924612048 Sc:Vv 0.273180472130287 0.0601736529100256 down 9046 M398T324 397.825042261091 397.821874313407 397.834303443777 323.908 323.046 326.545 13 13 1212 3019.41139729818 2201.25215148926 4005.98453846152 2198.13330000001 2207.73714285715 2708.60392543248 2068.17325000001 1642.3448 1513.65637499999 1556.86000000001 1126.23 1176.19833333333 1949.43374999999 2440.85630580357 2376.85165405273 1891.41276041667 1423.91200000001 1506.02 1115.27398681641 2701.86111111111 942.453653971354 388.774108886719 43.2060023716518 387.779037475586 56.2109527587891 0 93 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M398T67 11.7823596633099 0.0212060060005915 0.0649350649350649 0.0391641552857296 0.0986486055616434 0.833333333333333 0.5 1 1.27689772340772 Sc:Vv 0.329060761052875 0.219362265417775 up 9064 M398T67 398.202017323679 398.198998997554 398.207842529806 67.068 54.19 71.016 17 16 3472 1398.4983253479 879.019285714285 1469.02486724854 1160.99713333333 1249.29 1683.56515384615 2555.3532 3122.61428571429 2691.111 1221.47176923077 2741.46392 2820.7487 1960.95823529412 1086.7131 1941.31517647059 735.4865650177 5745.79709734236 2736.418 1721.86026204427 5725.848 9921.41040393284 484.53825 20438.3532903762 13649.8554122925 10401.897064209 16365.8474871826 48 1 46 TRUE FALSE 0 0 1 0 - - - - - - 1 (E)-1-(glycylcystein-S-yl)-9-(methylthio)-nonylhydroximate CPD-12406 1 Tridihexethyl C11761
M399T207 13.4168982849201 4.49013296586296e-09 0.00216450216450216 1.31976233199127e-06 0.00565386624040257 1 1 1 1.65482134341449 Sc:Vv 0.156121156097425 2.05716329888612e-08 up 9095 M399T207 399.173231026379 399.171619296028 399.17981597568 206.6475 203.533 221.671 14 14 5930 1745.68778756949 1574.69646453857 2748.07062431004 1283.24161376953 1306.55763898577 1473.12553336404 14800.5296538461 9780.73860869566 10296.6223043478 10805.55 10579.4342222222 8774.05599999999 10046.47 9491.52599999999 3119.43174425761 1687.11844711304 2473.43377950917 1162.49885777065 1144.29344540551 2096.02696957796 31247.8497692308 23827.11 33218.2052173913 27493.96 35806.0685185185 33881.1806896552 [M+2Na-H]+ 354.196 118 2 113 TRUE TRUE 0 0 1 0 - - - - - - 1 17-O-acetylnorajmaline 17-O-ACETYLNORAJMALINE 5 Vincamine;Yohimbine;Stemmadenine;Minovincinine;17-O-Acetylnorajmaline C09251;C09256;C11691;C11783;C11809
M399T276 0.283521381627099 0.000176178312064785 0.00216450216450216 0.000894651427225733 0.00565386624040257 1 1 1 1.02206975713851 Sc:Vv 0.939314312779513 0.272337146092368 down 9076 M399T276 399.080196468802 399.074000678233 399.086479054298 275.5375 258.422 287.802 22 20 10252 58698.6727586207 23949.2754285714 26101.6529999999 33545.8107777778 52990.2984648205 49101.4016666666 101518.13509589 36238.2110434782 5472.54400000001 19763.7485294118 20745.4789428711 25359.5715 26134.7666086957 12693.8751538462 58334.327234375 28444.7483157895 32270.141093861 39004.2415384615 44870.6933962265 62555.922 23050.862808891 7321.40842105261 9076.1277148907 12144.1463888888 4761.21016890914 8196.72562500004 [M+Na]+ 376.093 15 12 75 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Resistomycin C12080
M399T30 866.967899446644 1.70534425713425e-06 0.00216450216450216 4.06485356237047e-05 0.00565386624040257 1 1 1 2.35873498045294 Sc:Vv 0.115202031789672 0.0293756069664376 up 9094 M399T30 399.17919406378 399.173661740682 399.180696754797 29.7915 24.047 42.46 18 18 2104691 2871.91846050936 6166.20438933372 2478.80769230769 3203.60469818115 5935.26974010468 4897.10714793205 1324971.37555556 1072306.69383333 843113.038352941 1069824.428 1058478.6954 1057560.65555556 1136189.0465 1146620.93 13901.3926591371 842.261999999999 853.74 6449.25759034998 498.272727272727 2073.98649383994 1236778.04273684 1212689.3889 10830853.4769 4235226.98736842 6873533.48 6356025.3375 [744][M]+ [M+NH4]+ 381.138 1 14 2841 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 N-Benzoyl-D-arginine-4-nitroanilide;L-365260;Rhipocephalin;Picrasin C04303;C15026;C09714;C17050
M399T313 0.0229839294064375 1.73310613561386e-05 0.00216450216450216 0.000177647156376741 0.00565386624040257 1 1 1 2.10933001645512 Sc:Vv 0.320054069053676 0.0465811440616296 down 9068 M399T313 398.592689045305 398.587938598714 398.599721233425 312.8605 297.051 320.076 24 23 46869 143149.746444445 59693.8277419356 57778.9375555556 96092.503117647 135032.9805 90406.8183636363 26260.8783333333 23948.0999999999 34040.23125 32539.9799999999 29932.116 40220.8581818183 47772.8137500001 15447.0374666667 40093.8915000001 17758.2085624999 28794.6416666667 18495.2916 162449.18825 56633.8500000003 2336.40993333333 992.128000000001 2252.50894442472 4070.93311656605 941.489999999988 4071.26710510254 [739][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M399T318 9.66794672187498 6.42131177440823e-05 0.00216450216450216 0.000432371003037785 0.00565386624040257 1 1 1 1.53656930979353 Sc:Vv 0.434818547930024 3.77885664459437e-08 up 9093 M399T318 399.160839703246 399.151095655309 399.162205933575 317.731 309.493 320.935 17 16 22030 5547.90651012602 3760.25 5333.55141176471 9075.4554124312 6468.51674107143 7384.90914778276 4558.61120000002 11121.6953076923 28965.8463 28078.1403157895 24460.767 21661.5797755102 16703.8163333333 22429.9423333333 9094.41010102772 8799.18513997396 8239.59549967448 4560.47817993164 5880.42701503209 9393.45458984375 65324.4774799999 108364.735263158 58966.848 20550.816 84509.8519047621 55394.5680000001 [M+Na]+ 376.163 25 1 296 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M399T323 0.161792667084349 0.000567899501650392 0.00216450216450216 0.00216077489996882 0.00565386624040257 1 1 1 1.45725340262525 Sc:Vv 0.0989213876422358 0.0713273436645926 down 9078 M399T323 399.089642578076 399.087468117483 399.091897239157 323.046 295.392 327.225 39 26 285343 1144187.41955555 857650.357894734 1259738.98 819340.413749999 799125.338684211 672210.1 664905.474999999 573960.112000002 549735.832384615 566012.72 544297.360935484 548287.8192 481414.429125002 637804.762899999 493712.270625001 474957.377894737 348851.474999999 595176.89032258 536882.430000001 716654.885294117 504194.146666667 196595.462538462 91095.5580731708 62113.8840000002 221279.144933333 175532.184285715 [741][M]+ [M+H-H20]+ 416.092 93 18 75 TRUE FALSE 0 0 1 0 - - - - - - 4 O-sinapoylglucarolactone;malonyl-furaneol glucopyranoside;isopenicillin N;penicillin N O-SINAPOYLGLUCAROLACTONE;CPD-17454;ISOPENICILLIN-N;PENICILLIN-N 0 - -
M399T329 0.227637012791695 0.00529718318805985 0.00216450216450216 0.0123178367765071 0.00565386624040257 1 1 1 1.2320229941637 Sc:Vv 0.370976324469968 0.0934314286638395 down 9069 M399T329 398.74655135677 398.74374831005 398.751201290793 328.5075 326.486 340.642 14 14 1048 1771.67650000001 2518.86384615384 2339.80085714286 2544.59858823529 1415.39444444445 1793.15355555555 869.396818181819 578.943801879883 242.656550480769 768.729749999997 744.434999999998 556.508296086238 818.553999999999 320.384033203125 751.940000000001 1072.051875 301.773200401893 1049.20945857121 1035.9375 1434.76666666667 608.266258239746 105.194176307091 0 0 666.262545072115 496.412400465745 [M-2H+3K]+ 283.875 [M+K]+ 359.786 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M399T460 29.2373043835773 5.75953210125641e-06 0.00216450216450216 8.76000244689154e-05 0.00565386624040257 1 1 1 1.92490650160641 Sc:Vv 0.558282782201839 6.18371787109476e-08 up 9071 M399T460 398.95406891084 398.95260948682 398.955505702624 460.074 446.566 469.736 13 13 6493 1513.63029552641 935.294542814556 1361.78550720215 1285.95069644326 1326.34215436663 1136.74030504729 2058.582 18103.7308695652 14519.3388666666 8532.16571428573 10111.642 10723.705 4564.65927272727 5798.91899999999 2476.05688476562 1565.87269993832 1253.99812011719 1906.09123535156 2230.41749267578 1333.68767147972 19952.8424615384 23767.5031578946 15941.12 18623.2185454545 8604.39078947367 8729.60000000002 [M+K]+ 359.995 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M400T30 780.18830347947 5.4583460254988e-06 0.00216450216450216 8.51111063949462e-05 0.00565386624040257 1 1 1 2.47915603187338 Sc:Vv 0.0965791965000098 0.00641491158718717 up 9112 M400T30 400.183108221287 400.1822047763 400.184634169282 29.862 29.254 32.166 14 14 619904 1000.69124221802 640.958899855614 1404.75800832113 1259.19462442398 1390.68495798111 1621.95936226845 329029.153888889 261724.459666667 235400.093875 280302.710526316 273364.63552 271832.073333333 302013.985944444 295712.025 5505.02768717314 2275.20983000363 1868.62619066238 1701.29143479291 2383.91601979733 1594.87953634823 331351.956789474 332697.7764 2979083.7047 1154060.83052632 1843606.882 1742429.90842105 [744][M+1]+ 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M400T323 0.181373624339487 5.38056643185841e-05 0.00216450216450216 0.000384555133977868 0.00565386624040257 1 1 1 1.39857331606241 Sc:Vv 0.0637392418164555 0.0516240783218877 down 9104 M400T323 400.092531342065 400.088055265636 400.095479599172 323.258 310.544 326.545 33 26 34553 165620.538947369 130942.875789473 201705.582857142 109436.419944444 113496.65675 118906.825 89642.4097500002 78132.9474166668 85418.5272631579 85157.594117647 80999.6133333333 79914.0953333334 76528.4206923078 88518.2377142859 78741.7736315789 76189.1 58016.3850000002 103223.8132 83241.5433333333 108842.4289375 76482.585 30421.1265217392 16346.4680555555 35680.7422941177 25392.3611111111 25931.18784 [741][M+1]+ 93 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 2-hydroxylamino-4,6-dinitrotoluene-O-glucoside;4-hydroxylamino-2,6-dinitrotoluene-O-glucoside;2-hydroxylamino-4,6-dinitrotoluene-C3-glucoside;4-hydroxylamino-2,6-dinitrotoluene 3C-glucoside CPD-10448;CPD-10460;CPD-10449;CPD-10458 1 Pyriminobac-methyl C18486
M400T35 68.0980741170401 2.28482919420728e-08 0.00216450216450216 2.98474853736611e-06 0.00565386624040257 1 1 1 2.22951873660956 Sc:Vv 0.403350585764903 7.498903677206e-09 up 9108 M400T35 400.150213129045 400.137485900487 400.152163958597 35.003 28.674 54.948 24 20 30931 2169.555375 1624.19277272727 4108.0235 1965.369 5082.98784891764 1464.45 38804.6077777778 35211.6806666667 27380.1974285714 25771.1032 27528.5511111111 28359.815 9735.37666666666 9857.9 9006.32514459116 11142.4063136889 2255.16536363636 4436.77833308344 6265.59967480535 5561.95709435836 81331.2378947368 101554.6232 63120.4129375 65394.495 43678.2674074074 47018.8134 [M-2H+3K]+ 285.276 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M400T361 0.120175421102223 1.77251895135523e-05 0.00216450216450216 0.000180584968033652 0.00565386624040257 1 1 1 1.51277239337289 Sc:Vv 0.100990766879381 0.0548210441196145 down 9101 M400T361 400.039288691076 400.032712575942 400.040826174296 360.926 358.19 362.666 22 22 13780 50185.9861111111 36605.6666666666 39235.6263157895 22186.0164705883 33155.2860000001 41785.25 19152.56925 20471.3813333334 22649.7591666667 22675.8821052632 21552.6399999999 24065.4031578947 23435.42355 24661.2294444445 17858.985 6786.47199999999 44623.5616666666 15929.6029411765 4457.52000000001 36235.1705882354 4330.46008300781 3627.06069946289 10779.2257142857 3902.91708374023 8680.81666666666 5978.24687364366 [745][M]+ [M+2K-H]+ 323.121 51 2 20 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Timepidium C12768
M400T451 4.76537392391284 0.000906976836089217 0.00216450216450216 0.00307921647759195 0.00565386624040257 1 1 1 1.15066481404612 Sc:Vv 0.136755706722606 0.0853778337389573 up 9114 M400T451 400.228652356643 400.227246540417 400.233911912625 451.271 440.277 463.726 25 22 8018 6378.42822735126 5243.17125760592 5073.77916608538 5805.1127586207 1218.09766666667 4124.16000000001 24682.9322580645 20683.1165217391 18041.0983333334 23403.3833043478 20028.3673 19927.6298620689 17373.4930434783 15578.2504285714 5429.80285714284 9925.00105263157 9237.50014285714 2376.55 2425.49229999999 4393.11507004958 33007.23 39591.9976923077 15475.4424615385 23430.5304705883 8140.84999999997 31981.810359375 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M400T508 6.57847822848558 3.82858890359061e-06 0.00216450216450216 6.76988895249197e-05 0.00565386624040257 1 1 1 1.16365371989708 Sc:Vv 0.355038660863781 0.0554287702940493 up 9100 M400T508 399.940673662905 399.93585903455 399.944240022205 508.282 504.335 512.856 17 17 9911 1173.32737821691 1322.3946039109 2874.861872134 1349.08221244812 1907.983335495 1392.00352208755 49502.6710000003 34914.1530000001 31420.9972222223 22058.9686470589 22641.3275 28801.1210526315 38171.9384999998 13136.4684374999 4365.20821707589 2278.67136363635 1982.59879999999 3491.03750610352 1778.23467254639 1981.85999999999 26547.116111111 23649.7592 10745.9743478261 10262.1769230769 14637.5443809524 13484.41875 [M+Na]+ 376.951 [M+H]+ 398.933 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M401T260 22.640855669084 0.000387874976225438 0.00216450216450216 0.00160459046287209 0.00565386624040257 1 1 1 1.70157789117355 Sc:Vv 0.330457643445778 3.32703823366125e-08 up 9128 M401T260 401.12818026664 401.120111080246 401.133982838915 259.684 253.32 262.035 13 13 16613 4357.75842857142 3826.344125 10073.9671783447 9438.900195782 8513.08504740397 7000.90147058826 14198.9206153846 19887.5981104924 13125.3300933838 11225.3284143519 13911.340224046 15361.4706298828 7645.54284210527 6227.05032258065 5366.15636363637 2815.96855555555 12358.9696551724 7216.01238235295 9706.29265136719 3010.55950000001 18967.1394301194 31597.0896720886 137389.652901786 26326.7712 120138.322051282 90061.3853999999 [743][M+2]+ 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 DU C11709
M401T27 41.2144730381075 2.73944117681582e-07 0.00216450216450216 1.17118581512086e-05 0.00565386624040257 1 1 1 2.05070258454664 Sc:Vv 0.66956917376667 4.49777522817179e-08 up 9141 M401T27 401.265566736388 401.26416927339 401.275694696102 27.2345 26.195 34.689 14 14 5830 1578.93423223495 1597.09838533401 873.242144902547 876.475333333333 1934.63044967651 700.73 2247.8785 761.294400000001 1461.438 2806.22 5836.14095815023 4293.34373454044 853.910181818182 2714.58818181818 4070.82618181818 2431.69903923483 1179.19083333333 3259.66911111111 3072.44689691067 1877.75417794122 5656.57372411092 9481.29439690534 9346.61647347843 6509.00526315789 14191.38 7521.70177777778 [M+K]+ 362.302 110 2 47 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M401T312_2 7.32012290823726 0.000254398735630391 0.00216450216450216 0.00117043985587233 0.00565386624040257 1 1 1 1.41938920829829 Sc:Vv 0.487381939104152 0.0511467672572583 up 9142 M401T312_2 401.286191889985 401.285119422605 401.28874350155 311.564 294.217 314.615 29 24 17210 12183.2272222223 4172.83466666666 6875.96399999999 30052.5023116883 14621.5030188679 6383.46353912354 11135.15 18331.9988571428 37248.1306521739 47094.179047619 64287.0572727273 36532.77552 28260.2334230769 52035.7042857142 44205.2157200001 40454.3176363636 63677.2139534883 13381.1501809825 10052.325 50009.7459090909 42626.808 98453.6964285714 67172.9894444445 33104.127 111792.464210527 82983.1200000001 [748][M]+ 38 4 281 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M401T319 5.6055506745341 4.59571251025245e-05 0.00216450216450216 0.00034635764091691 0.00565386624040257 1 1 1 1.34264877756033 Sc:Vv 0.423365926181956 0.11942952160043 up 9133 M401T319 401.174861198495 401.165826068714 401.178852030219 319.1555 309.809 321.427 18 18 12492 4698.05973229041 7785.69999999999 6807.4694117647 4355.49457142856 4907.60021972656 5885.68237740653 5900.70407142856 7318.56461538462 11900.4033649151 9906.48333333338 16599.23125 9980.39916666665 9245.11862068965 19287.4841489362 5098.43940000002 7099.70315384614 19417.3970588235 4503.56818181818 3823.00728665865 9117.39370492788 15393.6801241361 47075.8001999999 33499.7666249999 57142.084054054 39820.0852631579 34145.4482352941 [M+H]+ 400.165 25 1 338 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M401T32 122.329369383137 0.000203117975814903 0.00216450216450216 0.000992542826955867 0.00565386624040257 1 1 1 2.26037216182189 Sc:Vv 0.0761803780726853 0.00854207472462771 up 9135 M401T32 401.194486570494 401.187306822377 401.196715917066 31.837 30.444 41.913 17 17 1672174 1126.656 1865.36137926579 74240.7158262079 2664.83604761905 15804.8868678411 35974.6559540598 1375004.59872 1433682.27377778 1424699.6799375 1493638.3 1549363.66666667 1513708.61455556 1575267.58316667 1635602.19044445 64975.1336517334 30443.2334186554 149893.947809721 1183.38461538462 9347.59707069397 61077.7891305923 1487214.50894737 1585329.634375 5549396.08021052 2974272.02596154 4841814.89769231 4678988.85865385 2 12 3069 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 Deoxygomisin;Gomisin;Cortancyl;6alpha-Hydroxycortisol;Nigakilactone;Prazosin C10555;C10621;C14668;C15291;C17012;C07368
M401T323 0.236880869697085 0.000357536864063817 0.00216450216450216 0.00151136917573227 0.00565386624040257 1 1 1 1.26912514722856 Sc:Vv 0.0807211892920677 0.0324249531642581 down 9123 M401T323 401.0885078588 401.08270910545 401.092434174638 323.4535 305.992 326.545 30 25 26065 104073.391578948 81955.9455555555 129678.272538462 65523.9638461537 77814.4230000003 70379.2237500001 63846.1600000002 58607.2373333335 60733.3819354838 53263.6533333333 52977.9644210527 49793.7314210526 56384.0842105265 60703.3830000001 48585.7709999999 60295.6581578946 29594.4560769231 54444.1680000001 59934.9374117647 66753.8668461536 53509.3668000002 36451.1066111111 13145.11 46832.0406093597 23491.0533157894 18420.1383333334 [741][M+2]+ 93 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 versiconal hemiacetal acetate CPD-10170 4 4-Demethylpremithramycinone;Versiconal;S-(2-Chloroacetyl)glutathione;2-(S-Glutathionyl)acetyl C12382;C20505;C14864;C14865
M401T324 0.263612139257122 0.00061399755498504 0.00216450216450216 0.00228731598667906 0.00565386624040257 1 1 1 1.10081622578066 Sc:Vv 0.15002064146761 1.7897882489252e-09 down 9122 M401T324 401.060188929587 401.05808774553 401.064888788503 324.207 308.564 341.656 31 24 35655 33223.68 62776.9315384616 111803.933333333 48927.1628000003 54071.1104999998 36086.491 52524.3826153849 59946.4866842106 64217.8676065574 61167.6014444444 51601.5090909093 41390.7000000001 55711.0505555556 42751.5938461537 86039.9814615385 58349.997647059 69378.6346666666 55487.6894117645 28985.4181666667 114133.476 20354.4500000001 40803.0246996198 15093.8263157895 43999.3118896484 23034.784 10940.3563 [746][M]+ [M+Na]+ 378.074 [M+H]+ 400.056 93 1 125 TRUE FALSE 0 0 1 0 - - - - - - 1 hydratedusnate CPD-9639 2 Bis(glycerophospho)-glycerol;Ritipenem C03853;C14295
M401T325 0.347563982653575 0.000391248624330734 0.00216450216450216 0.00161513696497768 0.00565386624040257 1 1 1 1.03481746327201 Sc:Vv 0.102074501674675 9.16724207490352e-09 down 9120 M401T325 401.023584695125 401.01785480741 401.027372507465 324.809 307.275 334.987 24 22 4714 15740.6212500001 16381.0642857142 19726.5688888889 11840.49375 16205.4521250001 12384.283875 11218.614 8798.00040000003 8995.74066666666 10690.8665263158 10796.3909 8676.90350000002 9029.45915789473 9208.23642857142 9294.09173913044 12040.9648 12207.65 14002.2241666666 6534.69344 15490.7047058823 8343.81263157895 9020.64381666667 4078.9834540872 10217.7580227273 3969.21616677677 5188.7186943503 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3-deaza-GMP CPD0-1493 0 - -
M401T38 11.8096590794794 0.00803435327097077 0.00216450216450216 0.0173703367794784 0.00565386624040257 1 1 1 1.18828604080232 Sc:Vv 0.0425497679115192 0.0389272276426033 up 9131 M401T38 401.158549043404 401.157729782502 401.161156338239 38.237 29.89 43.036 26 25 1672174 65974.8028 64963.5974761905 98751.6567272727 73075.8846153846 64414.0360714286 50271.6175 222442.235047619 210077.28365 208406.34675 225145.127 197837.2151 206752.44645 221127.184285714 212744.09980597 82151.5128 38991.2087222222 204453.107934783 53552.0903571429 10618.6263529412 81589.0561111111 341273.016 346397.662764706 4390089.99870453 569878.754210526 348208.868617647 309856.534277778 [747][M]+ [M+H-2H2O]+ 436.177 8 13 3069 TRUE FALSE 0 0 1 0 - - - - - - 5 (-)-yatein;S-adenosyl-L-methionine;gibberellin A17;gibberellin A46;gibberellin A13 CPD-17595;S-ADENOSYLMETHIONINE;CPD1F-86;CPD-6223;CPD-6221 6 Dihydroanhydropodorhizol;(+)-Aschantin;Chaparrinone;Cnicin;Eupahyssopin;Niveusin C10557;C17845;C08757;C09362;C09433;C09517
M401T380 0.147689385783528 4.21679366114639e-05 0.00216450216450216 0.000328977060876563 0.00565386624040257 1 1 1 1.22976984134026 Sc:Vv 0.0736621529517529 1.15484448819847e-08 down 9138 M401T380 401.238266447496 401.235923160316 401.240085538053 380.398 378.473 381.437 19 19 19821 25118.4852941176 6705.99705263157 13493.7000882353 30644.2486111112 12781.8052631579 12780.5629555555 15323.9484444444 15356.0572941177 15628.5622352941 13780.5477777778 12733.8670588235 14939.0516842105 12858.024375 14279.5892105263 38567.995 4781.84594594595 74675.0016666667 6615.63323076922 4699.11235608553 42456.0381052632 2972.29793548584 2390.82694738051 3973.65856933594 4545.20398796929 2536.13221650965 2587.42557301241 [M+K]+ 362.27 [M+H]+ 400.24 23 5 202 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M401T39_1 3.68146402498318 4.61472923932922e-05 0.00216450216450216 0.000347123299211731 0.00565386624040257 1 1 1 1.02332298234082 Sc:Vv 0.169014531231992 0.127941321932199 up 9127 M401T39_1 401.122475559308 401.114429924397 401.125902491119 39.182 35.708 47.445 17 17 7491 3653.2866859436 2813.9257183075 3381.23553276062 2406.16352941177 3409.34142338146 3537.33293947966 9934.36790243902 8475.08857894737 7623.65948394249 8414.128125 11608.7983846154 11295.7026 10751.2413144112 11473.15 2871.3975 3157.47428571429 3991.72583333333 1070.1 2477.42716250212 4357.72636363636 14462.6355 12403.6808095238 21970.4277692308 18048.4331176471 14201.7380104065 26747.456 [M+K]+ 362.166 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 DU C11709
M402T278 0.0271516080260514 7.96336956291838e-05 0.00216450216450216 0.00050093812707989 0.00565386624040257 1 1 1 2.00097201529219 Sc:Vv 0.443971613288447 1.24326243252592e-07 down 9151 M402T278 402.076219618482 402.071700591303 402.077827141683 277.7835 275.733 279.254 16 16 26741 105321.013 10384.82 21730.7367857143 25494.6085333333 71133.4873333335 41039.3772857142 13853.2825333333 5151.64999999999 4543.61274719238 6024.86946614583 4959.50262015206 5064.08571428574 9246.14428571427 9933.71656799316 26958.6252857142 9233.11999999996 5016.64499999999 32354.3057142858 16897.3471428571 28241.4434761905 6695.29234095982 5594.32595607213 539.084964328342 7631.59756673177 771.565300436581 3525.2242980957 [M+CH3COO+2H]+ 341.055 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aristolochic C08469
M402T31 186.278950630902 1.12152658303324e-05 0.00216450216450216 0.000134962006517112 0.00565386624040257 1 1 1 2.26770384501655 Sc:Vv 0.0934967289901937 0.0399128001701522 up 9162 M402T31 402.199329569528 402.198617065585 402.200376423776 31.2595 30.051 34.935 14 14 508935 4475.55951182048 707.948864746094 12823.6051912308 8485.94221315886 843.168485304889 2119.17756334941 386926.181052631 398578.578 364320.790526316 436301.891666667 439282.004210526 432115.699722222 444609.246666667 460588.094842105 15031.372202737 1824.51416015625 8952.58746613397 1719.21104240417 2371.93077910574 6365.5716085434 559389.152727273 548159.203636364 1863812.18493939 1206849.79985714 1561381.29974468 1443822.5864717 [M+K]+ 363.227 1 1 691 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M402T353 0.101528243434011 0.00158212019787108 0.00216450216450216 0.00472346042823013 0.00565386624040257 1 1 1 1.52993045223954 Sc:Vv 0.111612373918823 0.099557510823255 down 9160 M402T353 402.159431392974 402.152363455474 402.160872294888 353.284 350.423 355.943 23 23 18580 72797.4474210526 34300.805 52319.5084210526 22896.03735 41668.3399999999 49354.0932903227 37414.2245999999 29914.3612000001 30202.9876666666 35633.143 28999.3890909091 30297.0566666666 38255.0966666667 34680.5378636363 45283.4251499999 26024.4625 52057.3326086957 79783.9649999998 22802.095 59437.2450000001 7603.22190134149 4963.06939558549 6781.01233333333 553.719653320312 10069.8840952381 8687.01375000002 [750][M]+ [M+CH3COO+2H]+ 341.131 [M+H-H20]+ 419.173 49 9 69 TRUE FALSE 0 0 1 0 - - - - - - 1 6-O-acetyl-α-D-glucopyranosyl-(1→4)-D-glucose CPD-18529 1 Acetyl-maltose C02130
M402T360 0.18298322046878 7.37779500308069e-06 0.00216450216450216 0.000102895297569656 0.00565386624040257 1 1 1 1.32425292773789 Sc:Vv 0.163689576513812 0.147927645460014 down 9149 M402T360 402.037996894675 402.035734093628 402.041054457 359.957 358.19 377.402 14 14 2410 7911.46499999999 7082.5333333333 7698.07500000001 3024.98 5805.95281250001 7889.18993333333 4703.0022857143 3016.138 4961.85585327148 4088.37636363636 4740.56888834635 4228.79999999998 4754.49687499998 5162.47145952497 4777.78568458557 2734.20912679036 10125.36 3805.06666666668 2503.41279296875 6206.65923076925 1522.09128243583 1501.37286758423 1671.52822265625 1380.41099853516 1942.16755371094 2801.63999999998 [745][M+2]+ 51 1 101 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M402T465 9.14356947723063 3.50915043247835e-06 0.00216450216450216 6.44641900541374e-05 0.00565386624040257 1 1 1 1.49804608664206 Sc:Vv 0.39101034875079 0.0977902927102584 up 9153 M402T465 402.08972837497 402.088218983746 402.09071317603 465.43 447.756 468.699 18 15 6331 4844.24761962891 4323.90901960784 4510.09202194214 4588.67883682251 4213.52490722656 5780.82048233696 6439.04531250001 16289.9716 20815.2055384616 27814.9291304348 23942.3365384615 16857.7455 11077.4782608695 17891.5336842105 3017.02278076172 2672.56842745267 4268.69119644165 2764.97190551758 1990.78325683594 3696.37840332031 40868.7076923078 37581.696 40700.1528181817 25953.5136000001 30179.5499999999 21641.3590909091 [M+K]+ 363.129 64 1 185 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M403T30 887.271633087224 1.15257815319303e-10 0.00216450216450216 1.50565126078783e-07 0.00565386624040257 1 1 1 2.56149091311511 Sc:Vv 0.133482506707708 9.02955303675311e-09 up 9193 M403T30 403.209900308705 403.201359213939 403.210997563622 29.89 26.787 39.517 19 18 584444 1330.61671627892 789.41756097561 1601.28134059906 1880.72343508403 1128.79363155365 713.087 490209.393454545 388826.6932 300136.838125 358069.81 399326.955294118 351060.17225 401193.845555556 410134.94016 5419.7637462616 719.62 2233.55892944336 2308.84834575653 774.077777777778 1848.23786905077 1220134.44555556 1270406.17244444 1499303.345 1987357.84 1530257.99117647 1504529.38421053 [752][M]+ 1 12 1715 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Cortisone;Prednisolone;Citreoviridin C08173;C08180;C16766
M403T335 0.218295215504983 0.000128386863278312 0.00216450216450216 0.000711687587326992 0.00565386624040257 1 1 1 1.07128945413339 Sc:Vv 0.0841643199777999 0.0777547322453032 down 9175 M403T335 403.018218499403 403.017315599782 403.022187970309 335.1175 319.295 339.244 28 26 61762 89771.6599999998 112757.006526316 170250.5 46034.2702777778 68312.1185185185 69662.6421052635 93435.552 78864.0347368422 78164.0166315788 87286.0993500001 73479.7039473684 72462.1013157896 83687.175 71115.1965789472 161904.309947368 105519.176470588 266255.714444444 93478.5146842106 11583.1302 180553.831388889 20128.4115789474 17945.487 14872.1667857143 46128.2433333333 26243.4142857143 25747.7282631578 [751][M]+ [M+2Na-H]+ 358.054 78 11 16 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M403T344 0.0633957144184454 3.77081082883776e-06 0.00216450216450216 6.75492946316178e-05 0.00565386624040257 1 1 1 1.63983827385976 Sc:Vv 0.136173426505343 1.1389210316333e-08 down 9174 M403T344 402.981772415906 402.980433162664 402.983263815433 343.8605 340.676 347.574 20 20 15209 53843.7655 14469.0974999999 16889.0053333333 15405.7599999999 25318.7825 36018.1266666667 21100.7329411764 16211.5180952381 15755.3956249999 20584.5448421052 19488.42175 14992.614 19174.9823499999 20673.1466 35690.1221052633 24847.36 54863.2150000001 18845.2462222222 7068.85510526314 45063.9199999999 2147.9415435791 3169.171875 6232.70551215278 2486.58560898725 1578.28769683838 1995.22998046875 [M+H]+ 401.974 4 11 36 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M403T39 13.7880719973703 0.000148289271610109 0.00216450216450216 0.000789194938984401 0.00565386624040257 1 1 1 1.51452813250785 Sc:Vv 0.107633484252468 4.85560610156036e-09 up 9186 M403T39 403.138006275401 403.130947622745 403.139866763973 39.052 31.338 43.057 21 21 63617 5688.73870849609 3033.25718021393 4550.70315789474 5130.36416795519 4628.73315789474 3547.41076923077 28379.319 37540.1465098039 36709.8736666667 34398.635 36180.38708 38399.4866666667 31057.7066666667 35893.7455555556 5052.43624242424 5226.79336666667 5481.31289655172 3395.21703910828 2016.13190333048 3737.03 54625.5813947368 67401.2369130435 105866.684 81818.3677777777 16129.79 55808.8697058824 8 1 105 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 7 Flavanone;(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin;Nobiletin;2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one;2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one;S-Inosyl-L-homocysteine;Chromopyrrolate C04007;C09262;C10112;C14943;C14944;C03431;C21125
M403T479 9.62615871189553 0.000165552302565938 0.00216450216450216 0.000854058104988036 0.00565386624040257 1 1 1 1.19633023219758 Sc:Vv 0.43551099554393 0.200541771118892 up 9198 M403T479 403.486339232552 403.482388098155 403.489996532225 478.8875 474.206 482.57 14 14 1695 0 127.789951671254 0 985.287276558254 740.57589860396 320.584067604759 4726.07636363637 4671.92638461538 6275.29266666668 8067.30788461539 11423.38959375 10001.155 13048.595862069 4276.76410000001 1001.5397976962 49.0555048403533 127.899322509766 765.606667258523 322.819527004076 545.410288935122 10343.9569655172 11325.6364 5164.736 4106.76479999999 1545.7725 6572.61153846155 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M404T158 0.249890549042018 0.00497909277805043 0.00216450216450216 0.0117430679621944 0.00565386624040257 1 1 1 1.09438709326548 Sc:Vv 0.265960450264273 0.175345124545907 down 9205 M404T158 404.093730539067 404.087714434186 404.095310011966 157.899 139.391 167.176 29 25 17771 21936.9212884615 25183.1780869565 14342.0809090909 17299.4481818182 15347.9659459459 15175.1777142857 21655.4390769231 15896.2844827586 13806.04275 20311.67125 11113.6434444444 24245.4669803921 21739.4312790698 13255.1335833333 10796.71175 17569.73721875 41824.1106976744 23439.6629411765 131293.6393125 37489.4337419355 7834.96799999999 13572.954625623 1462.275 11196.123 3991.975 1554.8 [M+Na]+ 381.111 125 3 521 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Rabeprazole C07865
M404T256 2.92265584659586 0.0171302650663128 0.0151515151515152 0.0326101888576165 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.03262367782064 Sc:Vv 0.298802719095502 0.227906855583471 up 9215 M404T256 404.180273875664 404.175047736477 404.185978217767 256.4665 238.751 262.597 18 15 2390 1780.26428571428 855.013000000001 6755.54091644287 9496.547265625 7665.4214995011 1535.709 9573.66912000001 4952.0705882353 5951.74699999999 7034.27073333333 10336.0262068966 10645.1015167236 7446.26892307693 5075.80566666669 7945.19497558594 1344.14400000001 10894.1367924528 5459.64122871731 5816.84575271606 7639.9951171875 12990.9595 15666.3408546448 16299.9105095497 5438.52833333333 12663.0427333333 13529.1558333333 [M+H]+ 403.176 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Myxochelin C12221
M404T30 363.992681381699 2.16612625723676e-13 0.00216450216450216 2.54671464063326e-09 0.00565386624040257 1 1 1 2.41605166441855 Sc:Vv 0.107189432424456 0.0171854648358438 up 9217 M404T30 404.213569166238 404.206450362211 404.214948864235 29.862 28.674 40.828 16 16 139350 822.738276958466 638.237826347351 997.707683764006 761.043821447036 583.846004613241 778.124106407166 120137.4105 94133.6121764706 89989.0715 86207.66375 89948.16 91540.8991304348 91577.4256 103919.900166667 2980.18048858643 2481.405 1117.11235360538 391.562104056863 1238.528 917.846531699686 293350.720588235 329415.002722222 380346.880125 503812.97368421 394415.434736842 378007.85 [752][M+1]+ 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M404T33 69.6473625550363 1.44915904400946e-07 0.00216450216450216 8.35184454922511e-06 0.00565386624040257 1 1 1 2.02822345802914 Sc:Vv 0.267295459465896 0.0928998362867567 up 9214 M404T33 404.178108657494 404.176475426292 404.187104710568 33.032 31.654 46.226 17 16 66097 1925.67509799533 1248.4428952535 2377.31459316454 1562.36458946677 651.801574230194 1497.07444551256 34389.862 39804.3221333333 39710.6483529412 52037.1034482758 36392.5058823529 60434.1586470588 67568.5094411765 40468.0058823529 4028.54428653717 4510.88176557753 2945.42887210846 860.6 1987.13647640453 1329.468 139423.394117647 184839.68 188124.199540541 173717.262333333 137194.4554375 157027.672941176 2 4 88 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Myxochelin C12221
M404T335 0.153700629424211 0.000341808449988043 0.00216450216450216 0.0014592018687398 0.00565386624040257 1 1 1 1.28671114372446 Sc:Vv 0.14072763582367 1.298874316157e-08 down 9202 M404T335 404.02191491162 404.0192210609 404.023076758168 335.287 310.776 338.547 22 22 10569 16262.7479999999 20316.232631579 31663.4400000001 10247.2291111111 12441.2470588235 13554.5666666667 19757.4721153846 15595.8594 13469.5847058824 15926.1753 16023.6405 12560.157 18649.8704 16222.5647368421 28590.056 23291.7882352941 46930.716 17618.5178333334 2206.55625 36037.2365555556 4992.35842217339 3923.78908819901 1081.74399999999 9722.43557894735 4311.51593933106 4356.71545410156 [751][M+1]+ 78 16 47 TRUE TRUE 0 0 1 0 - - - - - - 1 CDP CDP 3 CDP;Benzoylprop-ethyl;Triphenyltin C00112;C19044;C14413
M404T351 0.0538909903021735 2.35002926467795e-05 0.00216450216450216 0.000216530517749362 0.00565386624040257 1 1 1 1.6358055977958 Sc:Vv 0.256274600968383 0.260856323280993 down 9200 M404T351 403.997417796183 403.985124162659 403.999669953692 350.753 340.676 368.098 13 13 24326 27486.8447142858 7447.54294013977 11676.2966666667 31267.8682352941 21948.1289999999 6262.90582978723 1870.23687499999 2478.93298721313 1887.61463165283 3435.51288888891 3571.56379609949 2208.49772135417 2462.36529350281 2589.35620117188 14839.335 74589.7199440002 9628.92582352944 2630.81818181817 15135.3787499999 7344.99237500001 1729.84085714287 3137.27272727273 1290.67928695679 623.94478225708 639.607095718384 438.948706054688 [M+Na]+ 381.009 72 1 25 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M404T38 4.88531353844158 0.00500943325278406 0.0151515151515152 0.0117862531024579 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.08585948702676 Sc:Vv 0.111863308213795 0.0823207738804537 up 9208 M404T38 404.140559940905 404.127443211832 404.142205015069 38.382 31.696 41.935 19 18 25298 3572.14555852553 1973.80754089355 2546.29022222222 3323.56764705882 3946.99773311615 3815.91205148136 11363.5089285714 8885.85236363637 8737.37647058823 8852.50210526316 9841.21034482758 7895.435 8442.51764705882 7899.93529411765 3556.70517149426 1655.69569206238 2311.9222649967 2074.588 2932.70441176471 3112.22874091653 12671.26132 16623.296 36253.8688235294 20685.8461538462 3799.365 21436.3791304348 [747][M+3]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Benthiavalicarb;2'-N-Acetylparomamine C18415;C17582
M404T435 3.03924415269281 0.000803979412427097 0.00216450216450216 0.00280486230026866 0.00565386624040257 1 1 1 1.08052254704766 Sc:Vv 0.203298202689109 0.202930556038303 up 9212 M404T435 404.165685023944 404.164836953195 404.175682240698 435.393 430.465 437.978 22 22 10102 8642.69582991166 6341.02314285713 9116.67354075114 3550.21679999999 13601.1302307692 5265.58857142857 14242.5526956522 10808.7685263158 10967.6324444444 12448.3 19236.4203125 13599.2491071428 13085.2418 14828.265 6524.82499999998 10188.0933009556 12000.7756933594 5688.88882352944 7214.48165853658 9068.32474576271 32740.1479999999 32990.8494999999 27344.727 40186.418076923 35803.9136875 30290.979875 7 1 85 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Petasitenine C10359
M404T451 4.30767654325483 0.000266139250534574 0.00216450216450216 0.00121091299091911 0.00565386624040257 1 1 1 1.19629641377358 Sc:Vv 0.236163060189834 0.243441313142422 up 9219 M404T451 404.224336669891 404.22238523368 404.226146570557 450.703 446.395 462.959 25 24 15379 7575.724496024 11151.0087666667 6246.62666666666 12776.3570769231 10281.3708139535 4053.04470588235 26232.6832941176 27682.1106382979 19184.5856842106 19971.0859090909 20244.9248571428 19330.2585 28517.2650666666 12428.5757142858 11127.1872093564 9239.53937499999 8885.28825000001 6299.7238095238 9231.64380952381 12943.4938285714 29043.9088235295 26877.984 70870.2323684211 23960.0614736842 40665.3068421052 48425.85 [M+H-H20]+ 421.229 29 3 184 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Militarinone;Ancistrotectorine C12332;C12340
M405T176 0.238206583831606 0.00159933506238667 0.00216450216450216 0.00476396816024325 0.00565386624040257 1 1 1 1.08907051561417 Sc:Vv 0.248467346338106 0.217095185824077 down 9251 M405T176 405.171954122772 405.169462501108 405.173447891255 175.8985 164.783 191.527 24 19 11596 35919.3822222222 38241.8145454545 23597.5382857143 112455.93190625 36156.7560784314 73653.8618518519 13564.5195555556 20266.0755067713 12497.2127777778 20887.569 25931.3207142857 19320.1468571429 24875.2822608696 21472.6757341657 10433.4256470588 18029.7966896552 20090.0134193549 22261.0884146341 12705.5445192308 7095.76466666666 21549.2997996012 21678.4163232752 21937.6728977748 6228.52 22145.2363243103 21686.6846313477 [M+Na]+ 382.18 9 11 82 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M405T239 15.3463721538149 5.75326992016629e-05 0.00216450216450216 0.000401193324148251 0.00565386624040257 1 1 1 1.57502546616103 Sc:Vv 0.571097537832733 4.45164194371394e-08 up 9247 M405T239 405.150810611853 405.150185649496 405.152101403118 239.416 237.452 244.89 14 14 58338 26740.9252319336 13928.0031842041 12704.972593888 10687.1649424235 9644.33204287574 12667.1287994385 6971.745 69263.3384230768 81876.34112 89574.7565217392 96198.996 78668.5891304348 54070.3418181819 165973.5936 6477.08075714111 7374.42014131092 8691.65299586246 7232.68735427856 6239.758539109 8129.55793297809 41750.8 181528.87032 297182.335517241 291553.533782609 495558.342592592 404414.08825 [755][M]+ [M+K]+ 366.188 124 11 44 TRUE FALSE 0 0 1 0 - - - - - - 1 HMDBOA-glucoside CPD-6561 2 Mallotophenone;Lomefloxacin C10708;C08053
M405T255 7.61218241313428 0.000483545051542432 0.00216450216450216 0.00189754311448076 0.00565386624040257 1 1 1 1.40670199240522 Sc:Vv 0.273864846138393 0.235318298840476 up 9254 M405T255 405.171897056135 405.16977043799 405.17390889801 255.272 250.515 257.863 13 13 21742 13627.2149038007 10684.5772622951 24439.0953690101 2813.60799999999 15403.6716308594 16247.0226135254 37537.6931481482 27735.398 25114.56675 28478.0506875 46989.1876152302 29179.7089354839 33603.8827666667 18556.1413333333 14150.5458684461 14347.8515625 17375.8098415799 13800.7580860279 6903.02099609375 13031.1501275424 37734.0934563999 90661.3651891638 166064.33025 63343.4061951219 158116.244 109458.969375 [M+H]+ 404.172 52 10 101 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chlormadinone C12729
M405T261 7.75001653032386 0.000232577668564567 0.00216450216450216 0.00109815889530667 0.00565386624040257 1 1 1 1.40482008761753 Sc:Vv 0.335262084451273 3.1412295199375e-08 up 9245 M405T261 405.150619072727 405.141989885151 405.153579347206 261.116 258.94 263.861 21 21 34992 15862.8969287109 7374.66075 22262.4621052632 10733.3373913044 13664.9695909091 18641.2724999999 23112.1467391304 35243.38546875 42772.9108333333 42529.0537142856 50115.2629999999 39234.4352173913 34107.8047272728 68044.6886363635 11215.0946153846 11943.75 10003.5511578947 13518.9432 9168.08125721325 10395.097 30773.676394043 83670.1553076924 224859.506521739 106766.440806996 177546.241238095 152851.453445435 [M+Na]+ 382.156 [M+H-H20]+ 422.147 42 13 121 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Furathiocarb;9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione C18650;C15155
M405T30 40.8980782667721 1.28810701163498e-05 0.00216450216450216 0.000146387747551301 0.00565386624040257 1 1 1 1.95630005105717 Sc:Vv 0.125569389299577 0.0201973959451146 up 9259 M405T30 405.216460968589 405.210299734541 405.218591399719 29.918 28.742 46.578 18 17 22425 1079.79125976562 2238.081 1496.3 420.311624254499 461.669116387 848.466068267822 22899.9198823529 19386.6936428571 18884.2052 18745.445 19846.9582926829 15649.68 16466.045 21854.9571428571 2533.21387672424 488.454608917236 835.458726065499 521.507282665798 1101.29880196708 1445.742 53924.3003571428 57246.9893333333 54355.3185882353 85136.907368421 50227.5577777778 68948.3472222222 [752][M+2]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pyrvinium C07412
M405T342 9.72537552843173 6.73285271495611e-07 0.00216450216450216 2.13940944242538e-05 0.00565386624040257 1 1 1 1.42591436652056 Sc:Vv 0.223485889775598 0.223415429774695 up 9225 M405T342 404.913933822467 404.906443131978 404.914698157784 341.975 328.206 347.064 19 19 9227 3786.04151612903 2834.3025100708 3590.02250000001 4140.59745000001 3721.05131835938 1855.22400000001 6093.43986363638 10552.2621206896 8391.73200000001 5270.55749999997 7701.87163890492 8998.22699999999 6270.25578947367 7490.54833333335 2319.28920384457 3279.62288360596 2393.10189979955 2026.6107826087 1688.65231323242 667.728600000004 41961.2189999999 59473.9773333333 19904.157 59701.5543793103 34130.4385714285 39545.7299999999 171 2 46 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M405T361_1 5.89983284239413 0.0199312109718631 0.00865800865800866 0.0371306048797645 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.00418891300057 Sc:Vv 0.325515765383531 0.29470637920919 up 9234 M405T361_1 405.053578188006 405.043976935685 405.056082710429 360.908 350.19 367.699 15 15 29104 4765.71262499998 10347.6784755162 11710.9375 3987.97533333332 4603.94000000001 2280.18457142857 5089.19716666667 9003.3837890625 8769.58768157959 9119.30767822266 10309.403910319 5150.70714285716 8466.70227050781 3688.46916666666 9285.57626758922 5006.36000000001 8723.90444946289 9566.01437523251 6283.76259259259 12589.1004464286 15673.5891304348 20923.6111111111 13974.1072998047 142479.558571428 8834.34799999998 12472.0941176471 [M+3Na-2H]+ 338.088 [M+2Na-H]+ 360.071 51 1 56 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 L-Ascorbic C18339
M405T451 3.14429437428989 0.000388989712674149 0.00216450216450216 0.0016080703417405 0.00565386624040257 1 1 1 1.04594885774651 Sc:Vv 0.175464858769892 3.6659626801007e-09 up 9257 M405T451 405.20787271655 405.201537524931 405.209531757425 450.8025 445.243 461.659 26 26 7177 6068.25269565216 14222.1739402985 12897.3517777778 10832.9491525424 9183.50174999999 5687.68917391304 16767.2332142857 19392.0535714286 18080.7963488372 17100.324 17421.01059375 13480.6787 10696.3840909091 18159.5578125 14597.96 20919.801945946 12932.2181818182 6896.57142857143 7235.75333333334 11616.925 23448.1128571428 20624.52 40437.7386 19003.2021290323 53423.68816 39855.457 [M+Na]+ 382.218 [M+H]+ 404.2 29 2 53 TRUE FALSE 1 score{0.9627}adduct{(2M+H)+}name{Pro-Ser}labid{n00787} 0 1 1 Pro-Ser - Organic acids and derivatives - - - 0 - - 2 Ammoresinol;15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione C09056;C14922
M405T466 22.195194097115 0.00256626237145004 0.00216450216450216 0.00692325532380406 0.00565386624040257 1 1 1 1.36362235113862 Sc:Vv 0.51199427243084 0.231270400219677 up 9233 M405T466 405.035667641727 405.031286599952 405.041793547866 465.705 445.377 475.77 15 14 32700 1354.19787597656 774.15 611.91799766139 610.478040193257 1140.61580457185 1086.69140625 6592.79519999998 17512.5 12183.8541428571 13472.4825641026 5761.01770588236 18681.0109411764 25133.8321875 7202.254 1000.01769104004 568.178458765933 5682.77993594899 1110.47817993164 758.251912434896 1276.63409584447 12895.3771428572 8980.14133333335 153707.569023581 38724.6723157895 19560.9500625001 21796.6571428572 [M+K]+ 366.07 64 1 178 TRUE TRUE 0 0 1 0 - - - - - - 1 salicin 6-phosphate CPD-1181 1 Salicin C06188
M405T512 0.120849423611672 0.000629425284569595 0.00216450216450216 0.00232489885978157 0.00565386624040257 1 1 1 1.49358807607809 Sc:Vv 0.751146670966495 2.1121714448305e-08 down 9237 M405T512 405.092004745978 405.088720091101 405.093195762654 512.206 509.678 520.37 21 21 9911 17892.02232 19208.092173913 9831.59300000005 32311.5894571429 30417.8196216217 39687.981609375 84585.3817741936 27633.1038260869 22877.881826087 20642.3750000001 18214.56 27790.6043076923 31328.2901904761 7046.9190909091 17071.8436304348 11487.93335 27036.3927272727 11811.82325 9235.50145833331 20441.8476785714 4305.46737670898 3092.790234375 564.525000000004 2847.17753601074 3487.55615234375 3781.297265625 [M+K]+ 366.127 6 2 136 TRUE FALSE 1 score{0.9986}adduct{(M+CH3CN+H)+}name{Guanosine 5'-monophosphate (GMP)}labid{L0278} 0 1 1 Guanosine 5'-monophosphate (GMP) HMDB01397 Nucleosides, nucleotides, and analogues C00144 85-32-5 6804 0 - - 0 - -
M406T230 0.0982380377372712 0.000352431123021895 0.00432900432900433 0.0014942418728339 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.5178065055532 Sc:Vv 0.460209459195837 0.251166364291198 down 9266 M406T230 406.028553802135 406.026033776188 406.030707844792 229.859 227.151 232.505 15 15 2844 5226.8192 3805.0161 6515.00187499999 3387.51 2930.352 652.79189046224 2407.34733333332 1310.8992 1196.583 1506.76371428572 988.194000000001 966.848064516128 913.359999999999 410.332112630208 395.136888292101 848.711111111113 71.0380344390869 443.344560411241 1375.64 639.797571428572 82.3538970947266 112.627338409424 175.80197652181 0 132.908815002441 206.785913085937 123 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl diphosphate CPD-16954 2 Ceftizoxime;Ceftizoxime C08118;C06890
M406T239 8.99535147208323 0.00212519602761488 0.00216450216450216 0.00598752209361806 0.00565386624040257 1 1 1 1.3791259324766 Sc:Vv 0.476373911380292 0.128255822578774 up 9278 M406T239 406.154533197541 406.144908520668 406.155281325583 239.331 229.203 245.344 14 14 11197 4639.24157714844 5504.03505706787 6387.09690476191 3784.3698187934 5155.00487304688 5414.16845761813 5442.55999999999 13720.8386 15411.3374545455 20466.901875 18861.2361666667 15927.1845833333 11374.7008 31448.729 2873.96484375 4029.01811917623 4384.58653814142 2500.81450653076 2066.47663052877 4983.64537556966 5844.60235294118 38299.6130322581 59406.9875675676 57640.9631599999 94715.5912962962 79783.3027857142 [755][M+1]+ 124 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 β-D-glucosaminyl-(1→4)-N-acetyl-D-glucosamine CPD-13516 2 Quetiapine;6-Hydroxytryprostatin C07397;C20513
M406T280 0.110914886204908 0.00163545716560593 0.00216450216450216 0.00485434736077479 0.00565386624040257 1 1 1 1.56490727167127 Sc:Vv 0.312532151920246 0.243946719912376 down 9268 M406T280 406.069910292805 406.066124469975 406.073061110832 280.404 278.176 281.944 13 13 7177 21877.7152 12630.7176862444 18038.626171875 21928.3784313725 20682.9847272727 13554.42645 18265.6740909091 9095.38569230769 7804.7837600708 10551.7592093728 8322.94162264737 9912.68207619407 9731.96639999997 14255.2449396307 23159.0964 22093.8693684211 10192.9162222222 20239.5965625 10168.272631579 20697.2834782608 3945.80677777778 4523.02270507812 698.559244791667 7921.60025141789 547.21875 3214.94134521484 126 2 662 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 Difenoconazole;Tetraphenylarsonium;Bicuculline;Capnoidine C18459;C11316;C09364;C09372
M406T30 17.2033894575302 4.67455079965327e-09 0.00216450216450216 1.32925150090398e-06 0.00565386624040257 1 1 1 1.71625522428516 Sc:Vv 0.295482461127148 0.294717352694139 up 9279 M406T30 406.219563166835 406.214787158869 406.226301814383 30.433 28.674 41.55 15 15 5056 652.672031055797 478.185595194499 576.641729648297 1029.49333333333 591.920887340199 478.051480379972 6272.14 6206.989 3901.95 8058.2975 3895.90777777778 5930.60012611976 3557.75228571428 7016.00084848485 831.715526287372 2078.604 445.563462690874 1269.45 1054.52398109436 593.827262705023 14153.296 11707.8785714286 10268.585 15750.2185454545 19158.9623735601 15586.1289473684 [752][M+3]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Icacine;Quassin;Surinamensin C08690;C08778;C10888
M406T302 0.135336630962977 0.00312351809013883 0.00216450216450216 0.00807635851897124 0.00565386624040257 1 1 1 1.30529351405342 Sc:Vv 0.484707235554974 0.032185158749291 down 9273 M406T302 406.107311193526 406.104928590122 406.108308746634 302.164 300.174 304.725 20 20 41176 14818.8670666667 62447.7175625 20219.22375 77813.574 58610.7714285715 102583.05175 48794.0671111109 35023.9722222221 21860.5615625 18289.1658666667 13677.7574210526 20648.8678571429 21790.7077142857 11922.4495582581 14088.5626666667 16689.7753846154 36256.9503529412 28930.8257142857 32642.6559999998 15760.8315789474 15807.8241176471 8529.89365386963 10893.3475379944 11708.6313476562 12325.7484817505 12382.5333328247 17 2 207 TRUE FALSE 0 0 1 0 - - - - - - 1 5'-(p-nitrophenyl)thioadenosine 5-P-NITROPHENYLTHIOADENOSINE 2 Cefaloglycin;Oxyquinoline C13440;C18478
M406T313_2 0.0344178757111325 2.8749810305239e-09 0.00216450216450216 1.02013698437399e-06 0.00565386624040257 1 1 1 1.94446902269212 Sc:Vv 0.476078165652723 1.76303396638151e-08 down 9269 M406T313_2 406.080443070399 406.077907831938 406.089254494485 312.8605 310.002 316.056 26 26 473642 1687994.88 971735.789473686 824012.849473686 802371.794444446 1496288.91094737 1043256.14794118 1440117.74210526 1247522.98926316 770704.538789471 584808.660526316 514040.412105264 755083.428157893 684972.146157894 251483.068736843 668936.057684211 469114.744736844 599907.515625 427883.777894737 1728219.16936842 996130.558210527 95588.4066 52354.747368421 30653.3524545454 39505.4434782608 20495.7873076924 22775.0135294118 [756][M]2+ 36 13 888 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M406T366 0.217162408442777 6.0711835451911e-05 0.00216450216450216 0.000414993633376813 0.00565386624040257 1 1 1 1.03326383131505 Sc:Vv 0.106407203198672 0.0804949025672285 down 9275 M406T366 406.131231018838 406.129682389419 406.13220779442 366.303 361.283 368.704 17 17 16431 41752.2223529411 24318.0105882354 81498.3014705881 34982.5227027027 33020.3900998433 46832.5181081081 25972.5641818181 24663.7890894963 25827.11548 26519.4027929687 21480.4164705882 18747.39 24465.60916 24242.7433217367 100361.632411765 68164.7437133789 77356.2916451613 91318.5221052632 134027.673117647 93563.9999999999 15185.4908498128 6750.94612943209 13743.1019354838 22844.1474853516 9097.784 11629.9176597595 [M+CH3CN+Na]+ 342.116 3 9 61 TRUE FALSE 0 0 1 0 - - - - - - 14 galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 36 Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336
M406T397 4.43804477728843 0.000563246967291676 0.00216450216450216 0.00214515535939366 0.00565386624040257 1 1 1 1.18776482752253 Sc:Vv 0.368319978264455 5.33578723511032e-06 up 9272 M406T397 406.109585298159 406.105543671859 406.111164680186 397.137 379.758 400.948 22 22 35829 33390.0053846155 21020.6143111111 11771.7939230769 18478.8951931 8872.72764285713 13050.2913333333 5933.24494736844 48394.2360555554 51332.9805714286 48612.6856842105 54873.8351875 41818.8213333335 39783.8250000002 47203.4117647058 6326.59076923078 17542.8750915527 7642.00042857141 19139.81432724 18172.8158928366 4797.82499999997 84613.8637499999 86271.1166666668 88916.7801176471 72072.2822105263 76646.2200000001 101057.58368421 [757][M]+ [M+K]+ 367.149 18 9 39 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Cefaloglycin;Oxyquinoline C13440;C18478
M406T481 0.0981011771732896 1.00023444632445e-05 0.00216450216450216 0.000124705794119158 0.00565386624040257 1 1 1 1.55332181740806 Sc:Vv 0.432300005954907 0.270869617810118 down 9270 M406T481 406.091081074626 406.088850258868 406.09311280071 481.479 472.336 484.726 18 18 7696 15969.778 5997.36110526316 7995.90057142856 10983.7813846154 15633.656 25546.7276470589 2969.586 3760.93384615384 3118.84892307692 3224.00403645833 1683.72352941176 2992.5511818182 1981.86712265015 6086.13076923076 3089.5944 2345.58315789474 2322.45 5819.23555555556 2843.9292678833 6035.53680000002 2431.81094360352 3144.33359909058 1657.00858561198 3250.22577272727 2190.15913696289 1837.76770019531 131 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Lilaline C10602
M407T263 0.0362414195660858 5.06838150715386e-06 0.00216450216450216 8.1383889905795e-05 0.00565386624040257 1 1 1 1.95050693974572 Sc:Vv 0.118919324318232 0.0715466698282961 down 9303 M407T263 407.151607047799 407.150455297064 407.16337980347 263.3855 260.243 270.794 24 23 237361 819136.38492 665316.327272729 564504.075652175 705430.621095237 713984.480999998 1323109.47895238 261955.168714285 260403.811095238 269480.107473684 211025.567238096 224281.368947369 221468.9984 218008.249238095 180093.267523809 51625.01305 72673.4128421053 111805.714090909 112850.8584 16826.0942857143 44606.5936521739 10863.8693333334 25674.4672902425 60687.0336363637 27396.0865454548 33790.4309169224 32753.6809743245 [762][M]+ [M+Na]+ 384.167 19 19 384 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Asperlicin;Ipolamiide;10-Hydroxyloganin;Morroniside C21147;C09784;C11659;C17000
M407T277 0.113736311604176 3.16937566882528e-05 0.00216450216450216 0.000271214180705772 0.00565386624040257 1 1 1 1.53341254308216 Sc:Vv 0.226626680400728 0.210070325253527 down 9302 M407T277 407.151728626403 407.150818555138 407.152344751928 277.216 276.104 278.613 13 13 64223 129303.754045454 92219.0429999997 128448.003868103 228578.724705883 135511.026666667 261328.527681818 64728.9535384616 35618.9149999999 33008.293200949 50056.4256923077 38690.7267692307 36093.0226135254 42480.0793040882 43134.0115875244 26808.9685 13598.4584 38091.7656818182 77464.3898861534 38921.5821465386 41731.34 42504.3579434482 28075.5037656038 23953.0628078295 35070.5857790433 7928.07310154127 16206.1604640795 45 17 877 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Asperlicin;Ipolamiide;10-Hydroxyloganin;Morroniside C21147;C09784;C11659;C17000
M407T280 0.234204145697634 0.00211249081807309 0.00216450216450216 0.00596172696785534 0.00565386624040257 1 1 1 1.23894725427484 Sc:Vv 0.509374832678116 0.0607040975113301 down 9290 M407T280 407.066748824229 407.062239100125 407.07266124052 280.039 270.794 281.311 20 20 26085 61606.054462009 41933.9092352941 36841.952 48368.3463157893 58473.4168421051 81076.3962272727 72528.9565714286 37618.4892631579 20557.0245 25661.4259999999 23275.4198849327 27066.5972222222 24546.1244736842 24730.8222857142 49265.1142631578 35179.5115789473 40821.2902222222 51906.9840000002 26311.9489000001 59075.6294117648 30264.0899658203 19713.7169772061 8638.91122222227 25879.14 3860.26895696467 10494.0489682284 [M+H]+ 406.056 45 6 188 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M407T291 0.207260714481037 1.67786405823151e-06 0.00216450216450216 4.058981014944e-05 0.00565386624040257 1 1 1 1.1099256893553 Sc:Vv 0.229784498984591 1.54065139680482e-08 down 9298 M407T291 407.115452137614 407.113097298179 407.116621332324 290.674 287.945 293.746 24 24 49833 125691.382066667 84458.7317272724 109062.57254902 65649.969 96468.7290909091 75592.0227272727 163114.883380952 97810.8192413793 93744.3788888889 105614.241962963 96136.7383333335 82719.8796363635 95145.0859259258 84588.5157999998 178925.5594 94668.0833333335 186718.529041667 350770.84521739 194960.17804 356514.158571429 53869.0308 28790.4252857142 19427.7984404387 26229.4644545455 20775.6835 27051.0906891999 [760][M]+ 66 19 88 TRUE FALSE 0 0 1 0 - - - - - - 1 6-O-acetyl-α-D-glucopyranosyl-(1→4)-D-glucose CPD-18529 3 Rotenonone;Acetyl-maltose;2-Methylbutyl C10525;C02130;C17257
M407T313 0.0659407339645208 3.71413529256245e-05 0.00216450216450216 0.000301360170011434 0.00565386624040257 1 1 1 1.79876728349838 Sc:Vv 0.746151775244203 8.95053474264887e-09 down 9281 M407T313 406.581589467507 406.574587125498 406.583668342463 312.792 311.114 318.664 21 21 55087 156971.070499999 78090.9473125001 51517.5181250001 62917.7005000001 140696.25882353 106519.656388889 142507.020857143 111374.631428571 65586.021 33644.5381875 22611.8188333333 57856.6355294118 47882.9334666665 2941.41410000001 41265.27 25160.3029411764 50612.3976470589 30996.0413793103 171940.279789474 82075.6323333336 8095.78443908691 3032.78326034546 2768.30133056641 2611.62685714286 2420.1625402114 3828.81195831299 [756][M+1]2+ 36 6 801 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M407T339 19.0194464792685 1.87243299532895e-09 0.00216450216450216 8.1534054541046e-07 0.00565386624040257 1 1 1 1.64064904669613 Sc:Vv 0.141635368626859 0.0436128612232178 up 9285 M407T339 407.013271596999 407.010308930801 407.015438680808 339.2615 321.61 342.358 22 20 60583 7616.45249999999 5629.20222222224 7560.3210526316 7930.05628571428 4879.18089988015 5477.60685221354 64724.8663157895 77759.46045 82189.6983999999 103855.0788 86468.4528 78592.3513 86255.7794999999 80526.2103913045 8384.56164696103 4698.88 11178.9796086957 8303.9814342152 1565.13929239909 9785.42945498512 173314.26 215455.124210526 106657.383333333 233274.757894737 137668.565217391 170874.915714285 [758][M]+ [M+3Na-2H]+ 340.056 136 10 66 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-7-chloro-4,6-dimethoxy-6'-methyl-2'-(methylthio)-3,4'-dione C15300
M407T353 10.1598582653388 1.11274195844713e-07 0.00216450216450216 7.22790453340495e-06 0.00565386624040257 1 1 1 1.52966582600659 Sc:Vv 0.130749169093975 6.57218441201639e-09 up 9287 M407T353 407.01243667928 407.010472453942 407.016173978196 352.867 351.008 356.114 15 15 20505 5173.14051818848 3615.09410264757 5530.68444824219 3791.41234588623 3580.82861328125 4270.34948730469 17119.5891176471 20877.7919999999 20435.7342857143 20885.8198852539 21722.65695 21362.73 21256.83 25812.4714285715 4982.28251139323 7094.25495461857 4457.82337443034 2813.64825 3252.89611816406 3501.15826666666 68604.2709999999 71108.0241666667 36408.2188888889 79558.9689999999 42667.2675 62124.2591666667 49 3 52 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-7-chloro-4,6-dimethoxy-6'-methyl-2'-(methylthio)-3,4'-dione C15300
M407T39_2 24.1071087035056 1.10233418176868e-05 0.00216450216450216 0.000133472121267295 0.00565386624040257 1 1 1 1.88501619100102 Sc:Vv 0.429887871016595 7.18996481432301e-08 up 9305 M407T39_2 407.183926482516 407.176329716079 407.186212968024 38.817 31.025 45.34 22 18 15710 9479.80552564348 2308.075 1529.46166666667 2352.22222222222 10626.202154977 5704.57889328003 8774.54742857143 6973.98784615384 15063.4073571429 8529.78692307692 8893.60461538461 11412.7623529412 1996.4 12205.7 13691.2276861403 4205.79657142857 7800.74211374919 4033.98915710449 10573.303880964 8584.63901011149 31984.28875 25094.2909375 27369.6634 78098.9470588235 25853.52 63585.6319672131 [M-2H+3K]+ 292.302 [M+NH4]+ 389.152 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M408T263 0.0612837460860004 9.53874923871694e-06 0.00216450216450216 0.000120718056834871 0.00565386624040257 1 1 1 1.78959455665991 Sc:Vv 0.11308925961569 0.0767172742406086 down 9330 M408T263 408.155378188617 408.152611776282 408.157539997479 263.35 253.065 278.613 28 21 44826 143814.195478261 121201.891428572 103563.7408 126671.092363636 131912.8236 238397.9103 51125.7413333333 53652.8093333334 52243.9151666668 41109.9388235295 43265.4982941176 44686.8238636364 43266.109736842 37233.9658333334 12099.6021666666 15009.903631579 26113.416 15579.387 8496.81459446957 11048.22625 8786.25535583496 3262.58200000002 16053.9314872742 12628.0530526316 9677.58444286528 9969.37347412109 [762][M+1]+ 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Thalicsessine;Corydaline C08714;C15530
M408T337 0.289122201976119 0.0053561374582711 0.00216450216450216 0.0124205341413991 0.00565386624040257 1 1 1 1.11005778289296 Sc:Vv 0.196340481735037 0.167817910689662 down 9315 M408T337 407.943418567984 407.937893670919 407.946404729311 337.396 330.176 340.604 19 19 1709 2386.10561538462 5355.17299999998 6139.36761904764 2621.53629078585 2488.19000000001 4338.74217391304 1902.82290909091 3092.57483079698 1868.7711875 2251.20243589743 1996.54666666667 1829.35757142856 1824.1476923077 2339.9502 1447.79375 1057.21666666667 1183.696125 3216.2876923077 1943.0694375 1915.3025 2636.15664876302 2185.39830645393 1114.93839219037 542.991841634115 2419.57177195829 502.884000000001 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M408T340 15.8657908181894 1.3990569519163e-09 0.00216450216450216 6.69445785665183e-07 0.00565386624040257 1 1 1 1.57779276350236 Sc:Vv 0.137680599589157 0.0763285260503629 up 9319 M408T340 408.016600783851 408.014783788632 408.018521740494 340.014 335.503 351.008 15 14 11278 1855.13124847412 1656.53631210327 2116.71960449219 1313.16615634494 1465.68263626099 1437.67168986003 11544.8685625 12550.0837857143 15147.7897894736 12891.7971111111 16728.4189999999 15716.7479999999 15350.8306875 14431.5340909091 977.485115559896 1177.44799804688 1660.14279785156 1846.39003372192 571.284515380859 1328.30143165588 30140.4599999999 36912.3040000002 21543.1958823529 44146.4999999999 25422.7481818181 32655.6188636363 [758][M+1]+ 136 4 41 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M408T365 0.162032868103501 4.58161366247723e-05 0.00216450216450216 0.000345738330101057 0.00565386624040257 1 1 1 1.38504665802859 Sc:Vv 0.152273729589162 0.147971210441267 down 9331 M408T365 408.178425965979 408.175400483322 408.182016252133 365.121 362.851 366.636 13 13 3759 13481.2755 4032.09066666668 11933.61 9940.53833333331 4323.37999999998 6679.28376470591 4950.38169230772 3749.67600000001 3706.61635413537 3711.00021362305 4330.79142857142 2986.1139855018 4481.68346153847 3345.84937499999 3980.94625000001 2309.5634765625 3453.95062725361 1138.12571428572 2049.3070719401 4205.81372305063 2596.93087768555 1220.50493294852 2171.20959003155 1197.49126727764 1083.1535059611 1725.923828125 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 O-methylandrocymbine CPD-9788 2 O-Methylandrocymbine;Kreysigine C16709;C16714
M408T371 46.9650664230481 4.18640459451409e-06 0.00216450216450216 7.18024082650525e-05 0.00565386624040257 1 1 1 1.83848085416252 Sc:Vv 0.151322800981049 0.0152353247377687 up 9322 M408T371 408.068137932466 408.065334781507 408.073118964218 371.494 367.377 378.254 23 22 532378 19419.21 9190.63807692308 4717.44117647061 17548.245 6062.16421052631 31011.0662999999 288965.971368421 312620.645999999 326202.143157894 400812.337894736 380177.574736841 311502.410526316 352873.662473684 418378.537894737 9702.58899078369 9625.8417175293 3395.74533333334 7164.7267134817 7775.90688171387 2366.27999999998 924277.130526316 700706.568 1127223.06333333 547717.976842106 1836094.22894737 1202575.43368421 [764][M]+ [M+K]+ 369.107 3 15 72 TRUE FALSE 0 0 1 0 - - - - - - 2 dioxindole-3-acetyl-3-O-beta-glucose;7-hydroxy-2-oxindole-3-acetate glucoside CPD-9642;7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO 0 - -
M408T504 8.04968937879916 3.41017218560489e-05 0.00216450216450216 0.000285769026273391 0.00565386624040257 1 1 1 1.29985366233724 Sc:Vv 0.401799940514685 0.118802365489691 up 9321 M408T504 408.031609122503 408.030462131878 408.033888810878 503.835 497.47 508.527 18 18 22936 9863.70954545454 5305.30666666666 5394.86469565217 12581.8073333334 14050.6587692308 12731.862 62905.6571428574 112656.352727273 72837.6385650635 72653.8661092122 43988.5212380954 72679.9127380371 83117.5584929093 18327.7468181818 13551.4307341399 9183.06685227614 10658.0857142857 18093.0536052632 10965.8551764706 9828.30444444445 113634.809443156 304548.83918919 85705.8523404254 41678.5537109375 83597.7112391304 55308.48 [M+H]+ 407.02 84 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M409T315 0.149492720513455 0.000398978764294789 0.00216450216450216 0.0016344227636982 0.00565386624040257 1 1 1 1.50624612854929 Sc:Vv 0.281201611436322 0.166078230199484 down 9352 M409T315 409.081922821349 409.079236258472 409.09022452834 314.922 296.733 322.997 32 25 77455 210522.18 228861.417210526 157437.906666667 328421.472705883 383201.228571428 183078.585388889 131631.917111111 91436.5544999998 104815.480869565 98936.6400000002 125081.061477273 182739.81076 159617.657142857 180463.078875 173199.295 127970.304571429 161973.555806452 178192.95 189896.694523809 141199.767058824 47528.4647058822 37801.5079230768 38971.4966666668 223650.202196045 22601.4376666666 47868.2351999999 36 10 488 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M409T337 0.291994190122707 0.000626801814106401 0.00216450216450216 0.00232031137545622 0.00565386624040257 1 1 1 1.08310723075146 Sc:Vv 0.0960384383507741 0.0398292097529279 down 9342 M409T337 408.909000522465 408.906550831317 408.911385170424 337.1555 332.268 340.534 26 26 8538 30072.2681388888 12697.3641052632 13854.5202222222 33237.9200454545 40515.8488235295 29931.007 26010.939625 24775.9461818182 19268.7671428572 20992.0828500001 20016.66 23294.3542857142 24500.4277241379 21002.7569565218 22604.6085714286 31786.8566666667 26659.4570000001 18042.9257142858 18855 25066.88 5708.30031818182 8707.16521739129 11733.6218181818 18191.1831891892 8902.97581250001 11756.1853333333 [765][M]+ [M+K]+ 369.946 78 2 35 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 cis-2,3-Dihydrodiol C06649
M409T340 5.57291325095552 7.83297642791741e-07 0.00216450216450216 2.39200789254611e-05 0.00565386624040257 1 1 1 1.15613818992541 Sc:Vv 0.143317594092013 0.0225576790308043 up 9345 M409T340 409.012098199532 409.005958449634 409.013594450208 339.91 335.503 342.358 15 15 11961 4286.47670611213 4018.61557904412 5969.40236842104 2851.0315246582 2663.49537568934 2882.62494659424 13040.9042105263 13975.108 14448.6870000001 19296.2106595745 17674.62 15694.8838333334 17621.788235294 15587.1252380953 2156.99209213257 1747.9737405216 3042.28658676147 2022.06083409926 936.168187758502 2514.84340533088 29512.3500000001 34845.3337647059 20164.3033333334 39312.8107692306 25702.98 29112.2309090908 [758][M+2]+ 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M409T372 15.6770293009154 6.20405708002394e-07 0.00216450216450216 2.04890727780454e-05 0.00565386624040257 1 1 1 1.63489916006514 Sc:Vv 0.158919984856356 0.0139175085796076 up 9351 M409T372 409.071710865598 409.070584239548 409.078885639522 371.601 367.377 383.606 18 18 100011 4548.15186206897 8368.56864206415 12509.2490302192 3952.73818181819 8492.52361043294 9154.81472727272 55768.7183157894 57481.8181 60486.7314705883 73567.9189473682 68426.4884210524 62976.3063157895 75382.4467368421 82379.9557894737 9838.00505676269 4086.12666666666 8964.78859670539 16342.0261383057 7975.3099609375 8635.96742078993 180383.324210526 138269.68 214813.478578947 114909.836363637 350240.034210526 231270.744444444 [764][M+1]+ 3 8 389 TRUE TRUE 0 0 1 0 - - - - - - 2 (+)-sesaminol;(+)-sesamolin CPD-14837;CPD-8928 3 O-Feruloylgalactarate;Styraxin;Norsolorinic C03156;C10887;C20452
M409T405 0.29966792857902 0.00136191867565796 0.00216450216450216 0.00421814485503441 0.00565386624040257 1 1 1 1.06337271420081 Sc:Vv 0.446681996573123 1.70654663227922e-08 down 9365 M409T405 409.182311908874 409.181565722534 409.183650798491 404.8 399.407 414.378 16 15 7177 69583.7549947103 64732.256603241 57906.0047721863 121230.370625 55829.9731200001 57878.7741966248 64343.125357143 50340.81825 65740.0940335182 64172.486153846 51590.42108 65904.7391876221 149230.524789474 62802.0462890625 51461.9532299042 114431.65962963 106944.985081081 44394.2422657013 43401.1304450758 103922.837333333 37356.5513999999 52825.7274285714 68497.259090909 63845.7469985064 94557.9332432434 64742.09 112 13 22 TRUE TRUE 0 0 1 0 - - - - - - 1 trifluoperazine CPD-7051 3 Tamsulosin;Vernoflexuoside;Proacaciberin C07124;C09579;C08337
M409T510 10.2508364135829 1.93433815730665e-05 0.00216450216450216 0.000189867828708642 0.00565386624040257 1 1 1 1.45499914826397 Sc:Vv 0.257664866390807 0.0510590727765025 up 9346 M409T510 409.018671073126 409.016687288623 409.020230015297 509.938 504.335 514.787 25 25 68922 38200.4814444446 63431.7255789476 49293.7061052631 51124.3764705883 41266.5354736845 46159.0333333333 521166.847500003 363768.853333334 361815.645608695 331393.207619048 317154.43625 330110.588210526 325716.647133275 175118.363095239 55946.4900000002 60387.6821333332 74273.0239615385 48000.3330000003 28246.2937894737 69588.2949444444 618014.279999999 648670.291176471 274111.864285715 1122205.56763636 283481.170363637 304340.377846153 [766][M]+ 90 10 240 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Quazepam C07336
M410T313 0.0953828656634479 0.000140618850014444 0.00216450216450216 0.000761518111294253 0.00565386624040257 1 1 1 1.65125830804651 Sc:Vv 0.500196844727784 0.106320234496836 down 9370 M410T313 409.576712226363 409.566318148298 409.579593317008 312.554 299.486 315.926 21 19 11278 29485.4999999998 10425.8588888889 8072.58129411765 17505.1556650798 23230.034625 24524.1425 9823.65690909093 8050.37636363639 4851.50646153845 7436.56069565218 5356.5130220301 11847.9596666667 17978.1597142858 5260.11090909091 18880.1164444444 9820.41499999997 4849.116 13165.332631579 41144.5023500001 23906.2641666667 1754.69142857142 3189.82205963135 2424.29265998392 6112.3332824707 1269.46366613051 4334.38786764706 [M+3Na-2H]+ 342.615 [M+2Na-H]+ 364.597 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M410T316 0.175233137325252 0.000229031819788539 0.00216450216450216 0.00108442842857591 0.00565386624040257 1 1 1 1.37644108726588 Sc:Vv 0.307095242259803 0.0693163441922417 down 9377 M410T316 410.077761712987 410.07333584671 410.08157637638 316.293 312.397 321.616 20 19 37479 72064.4740000003 87114.6026086957 41885.064 144474.560926958 95783.1000000003 104080.578 98985.8846666668 85734.86604 57485.8605882355 38091.5970833333 42963.1418181818 66844.0571428573 79204.2640754717 54780.1470075335 79121.723076923 74136.7060416665 83134.3466666667 76762.9572550456 87253.0784347825 89552.8066666665 26054.8433076923 11638.53 29132.8508300781 64848.5779462542 19102.8452079079 28476.3359069824 [M+K]+ 371.112 25 1 378 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M410T372 16.5130700926219 8.93859719259734e-07 0.00216450216450216 2.61420614908873e-05 0.00565386624040257 1 1 1 1.60633587563645 Sc:Vv 0.148577573017902 0.0332728577196429 up 9376 M410T372 410.067717072492 410.06039939945 410.07009038013 371.729 367.377 378.854 19 18 55798 5544.31164000001 2590.91714285715 3006.11549999999 4419.16518267463 3777.03633308411 4333.82889130435 27165.3450526316 31348.3744 32048.831 37845.8399999999 33728.7253333334 34378.0555555556 38605.36925 41260.1005000001 3289.49069374486 3199.95305432771 3823.39111328125 3772.01972512638 2661.88606770833 3845.62765693665 95856.6884210526 64142.7038999999 100301.718333333 53977.8547368422 172806.418888889 111281.027388889 [764][M+2]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Epithienamycin C11755
M410T477 6.6510832212304 4.84246751668735e-06 0.00216450216450216 7.88544191048383e-05 0.00565386624040257 1 1 1 1.19000255730592 Sc:Vv 0.258452562853791 0.12242439806503 up 9374 M410T477 410.032319139909 410.023882188392 410.034884245583 476.961 466.721 492.26 19 18 10958 8707.30358974358 4658.2529074074 2756.27848339081 6851.52076470587 7788.29618225098 6507.64285714286 36807.7262368421 34866.2986278534 43721.3458 28401.65304 40266.29904 45637.4944444444 47413.3967999999 18874.4277756635 5710.04163636364 2087.46195265826 4759.54941006365 4982.55659999999 2899.8779296875 8508.02000000001 49251.5616779943 34294.7841923076 47473.1111250001 69299.5745405405 23084.3695833333 27118.487 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aurothioglucose C08193
M410T509 8.73365280689435 3.76847983340019e-07 0.00216450216450216 1.43954912355507e-05 0.00565386624040257 1 1 1 1.46632028952886 Sc:Vv 0.233631503715309 0.160563646993579 up 9372 M410T509 410.021591046854 410.020589600634 410.022909440522 509.325 499.109 515.107 27 26 12645 5464.00944444447 11743.7533333334 8668.80000000003 10286.4003749999 7350.79153846161 8554.80769230776 82489.8826666671 57497.1264999998 62212.6282105265 54271.1111363635 50584.7547826085 51525.1489285715 55416.7764500001 31895.5234761906 10908.5397142857 8864.98928571424 15690.5352941177 7462.66246153852 5559.95611111109 11336.4588235294 98270.7333333331 111074.122903226 43973.8457142858 96212.0459047615 49573.5893392857 56170.3396666666 [766][M+1]+ 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Thifensulfuron-methyl C10957
M411T280 0.0565936993190743 0.000460527630048328 0.00216450216450216 0.00182365218810313 0.00565386624040257 1 1 1 1.85639221751619 Sc:Vv 0.836769529077499 0.189937381868714 down 9394 M411T280 411.044106914389 411.041790416809 411.045268874444 280.177 278.176 281.371 20 20 61117 94900.0585000001 38359.5531 28879.6168148148 78545.0311578946 72768.421818182 102327.086666667 173108.76631579 145221.566444444 42839.8285714285 49485.2775882352 27053.4666666667 48637.3673684211 51859.9982222222 7665.71900000001 132002.997777778 40670.0622105263 145044.360409091 66496.897777778 62177.4336 81995.8844444445 3756.90045166016 1276.70970662435 0 1184.49791418988 0 371.760393415179 [769][M]+ [M+K]+ 372.079 45 15 369 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Fentin;Ceftibuten;Dichloroarcyriaflavin C18728;C08117;C19699
M411T319 6.12556387204257 0.00708958006568722 0.0411255411255411 0.0156794945132213 0.0676525796856005 0.861111111111111 0.526388888888889 1 1.18654465606385 Sc:Vv 0.368690879932625 0.0966705090604331 up 9403 M411T319 411.161472538531 411.158678181007 411.169608750654 318.786 309.809 322.346 23 23 59460 16888.4693333333 24330.4856831868 30014.6816666666 16326.2107142857 27948.9956250001 18398.7781666667 16545.0872631579 24244.3358125 49916.794 46772.5548333333 55731.6352941178 37170.3484285714 30009.1083333332 46694.9845945946 23616.7653333334 14177.878 30288.7594210526 16582.2965517241 4261.04377310617 20130.5978 102952.589333333 170290.524857143 129088.784761905 17757.2799845378 222185.474473684 111695.1 [M+Na]+ 388.171 25 1 325 TRUE FALSE 0 0 1 0 - - - - - - 1 tuberonic acid glucoside CPD-11510 1 Tuberonic C08558
M411T337 0.285352275969787 0.00262104006536761 0.00865800865800866 0.00703885677894241 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.05264055749168 Sc:Vv 0.107083862641012 0.0928411294425105 down 9389 M411T337 410.906719855576 410.903730515642 410.914602450503 336.519 322.462 340.534 28 24 4484 17972.6441417876 4976.60764857701 3935.55882352941 11442.3511304348 12171.9085714285 10464.825 8646.2208 10414.7064761904 10316.167875 7840.42021052635 9428.91764705882 10348.7528947369 10710.9890909091 9218.44000000001 7827.13190476191 10565.4504545454 8747.89470588233 6753.47368421053 6366.269875 10763.7108510638 1662.08 2696.09538461539 7474.8257142857 2475.2528 3216.49730769231 4900.22702702703 [765][M+2]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M411T421 0.0962393301224918 1.17513272841195e-05 0.00216450216450216 0.000138155356896311 0.00565386624040257 1 1 1 1.65561882569307 Sc:Vv 0.399295629027339 1.17177633832343e-08 down 9395 M411T421 411.043644193682 411.042559141232 411.044603901341 421.074 402.188 425.905 21 18 3076 23474.5199999999 22734.224 18283.2428484849 20984.6012333333 11285.729 18484.9123666667 17619.89568 17341.6602857143 15932.9083870968 11225.1657692308 7905.25153996394 13448.1566896552 14371.4684827586 2674.16920979818 19841.9094642857 17089.2037777778 17653.86 22174.0042857143 14410.7935384615 11808 1925.39155832926 2300.5077734375 1296.49501037598 2567.4139847294 2110.45144042969 1917.15776367188 5 1 138 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Fentin;Ceftibuten;Dichloroarcyriaflavin C18728;C08117;C19699
M411T444 5.21277988053941 0.000168719424598142 0.00216450216450216 0.000866973022290364 0.00565386624040257 1 1 1 1.12926025463905 Sc:Vv 0.247550039439533 0.218535652800647 up 9391 M411T444 410.984295750211 410.982352625321 410.987582606934 443.5065 437.257 457.032 26 25 21318 11778.9735 6864.57315789473 5437.6311111111 4934.00999999999 8265.73999999998 2275.18666666666 6778.80642857143 11051.2847058823 9435.38865517241 12793.7213684211 13188.7661538461 12549.080090909 9330.55999999998 14867.8 2333.00909090909 4600.61333333332 2070.616796875 3952.228 2862.86884615384 1593.60000000001 43311.6 94599.4450499998 28908.091764706 69571.9839999998 42539.56 47207.6408124999 [M+2K-H]+ 334.065 31 6 46 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 sn-Glycero-3-phospho-1-inositol;2-(alpha-D-Galactosyl)-sn-glycerol;alpha-D-Galactosyl-(1,1')-sn-glycerol;2-(alpha-D-Glucosyl)-sn-glycerol C01225;C04641;C04703;C10517
M411T481 0.230227054494259 0.00357847435803016 0.00865800865800866 0.00899361330212924 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.1168521425655 Sc:Vv 0.524807389558562 0.286450176584765 down 9390 M411T481 410.956265694537 410.955091078658 410.957516022434 481.02 459.508 495.078 31 26 9563 68634.044117647 10330.0240909091 68467.3807228916 70633.289265625 56046.017918919 81576.7337812499 72021.7721917808 26901.4560999999 44969.782 42306.3477916668 46287.3962068965 28944.2833333333 78138.2622439025 111202.801370786 28973.2965517241 47117.8880952382 10998.5832272727 31760.7435862068 25282.4897419355 40765.7148837209 49648.1871111112 67914.2463913043 16884.4932 23905.5643333333 30020.13 32554.5999999999 [M+K]+ 371.987 162 13 199 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M412T213 5.44058047031468 2.02752868165383e-05 0.00216450216450216 0.000196356299095586 0.00565386624040257 1 1 1 1.27766398424299 Sc:Vv 0.149066239044128 2.85794961741221e-09 up 9431 M412T213 412.180834280003 412.17917534864 412.182588559554 213.241 209.657 219.049 13 13 3458 3341.59366296839 2390.25450838529 3225.44477726863 1851.9255065918 2307.74145698547 1090.99834442139 3867.631 5386.11709302326 5950.922 6017.98866666667 6172.72499999999 6302.1312 5485.205 5613.70434782609 2453.746171875 1505.37232772164 1812.29994419643 1087.02204496964 971.349464416504 1759.42922607422 16997.9605714286 18825.1294242424 12667.7440909091 9811.42973333334 14792.0298549107 12980.5539787234 [M+NH4]+ 394.147 69 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M412T280 0.126810725842287 0.00223946506807361 0.00216450216450216 0.00624215049913264 0.00565386624040257 1 1 1 1.4562860666454 Sc:Vv 0.649259914464682 0.17616335405904 down 9422 M412T280 412.0463146993 412.041244850727 412.049476662931 279.907 265.994 281.944 17 17 9227 15873.0125 5485.78605263158 6057.81820000006 18442.5589444445 19664.5114135742 16147.8806666667 31389.3173333333 25271.9468888889 7973.33174999996 10146.0099230769 7575.17228571433 8163.9864 10935.9892222222 8239.95266384549 22137.4 11659.5858854406 22412.0530666667 13553.27325 12212.9833333333 18124.2189473684 6639.86275706572 3965.09821166992 344.607355291193 5653.24437921697 906.67018737793 3325.52135009766 [769][M+1]+ 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Carfentrazone-ethyl;CV;Pyrazophos C11094;C15551;C18761
M413T157 0.116949452311257 0.000780742021483537 0.00216450216450216 0.0027446107554744 0.00565386624040257 1 1 1 1.26601014636436 Sc:Vv 0.363972968888486 2.95730841426912e-08 down 9450 M413T157 413.120177483316 413.113710528733 413.122292421271 157.272 138.75 165.482 33 24 31312 275177.326883721 54187.5078709677 118352.693052632 67421.0287999999 173454.806666667 301307.239666666 33811.8670526316 99732.0059259258 91477.3038846154 92000.2584615385 115183.007735294 111441.732695652 73870.4342857143 149279.804181818 123276.358227273 105481.850682927 120571.32183871 151267.050830769 7941.57103846154 201473.163888889 15577.3354724121 12981.1914375 19877.4666666667 14932.5612777778 15914.7280525539 27245.43 [775][M]+ [M+K]+ 374.158 125 11 94 TRUE FALSE 0 0 1 0 - - - - - - 2 aklavinone;7-deoxyloganin CPD-15720;7-DEOXYLOGANIN 14 Ziprasidone;Podophyllotoxone;Aklavinone;Mollicellin;Piceid;Populin;Chlorpheniramine;Dexchlorpheniramine;3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione;Deoxyloganin;8-Epideoxyloganin;Gonyautoxin;Gonyautoxin;Tribenuron C07568;C10875;C12424;C20046;C10275;C10823;C07780;C07783;C14992;C06071;C11648;C16856;C20019;C10962
M413T28 17.6068967957527 0.000153327833128708 0.00216450216450216 0.000809827194112409 0.00565386624040257 1 1 1 1.65878557419548 Sc:Vv 0.413819826726989 0.184199601553134 up 9444 M413T28 413.042950390414 413.039134599635 413.04512245764 28.053 26.959 43.308 13 13 3446 315.315201623099 310.533977508545 63.0896924336751 185.131320953369 286.603887704703 458.419400024414 909.666923076923 2799.329 2496.054 3087.86315789474 3931.03316666667 2108.94566666667 1720.577 3972.07309090909 114.307529703776 444.553145272391 34.0041656494141 211.182804107666 90.1124389354999 1628.151 2694.73734782609 5174.84333333333 4865.34 5620.17967619215 5940.86333333333 6010.88 110 1 13 TRUE FALSE 0 0 1 0 - - - - - - 2 2-(3-benzoylphenyl)-3,5,7-trihydroxychromen-4-one;molybdopterin CPD-15122;CPD-4 4 Imazosulfuron;Diospyrin;Isodiospyrin;Molybdopterin C18443;C10332;C10358;C05924
M413T31 102.731952826279 9.9787000929584e-08 0.00216450216450216 6.78147843889664e-06 0.00565386624040257 1 1 1 2.21719270945387 Sc:Vv 0.121900711599741 0.0346641117183352 up 9456 M413T31 413.157924400695 413.151824853644 413.160366808895 31.431 29.834 58.841 24 20 86883 620.227407455444 1245.56509032616 2482.35 1657.51320683956 2253.81176470588 1132.796 40232.6177647059 36643.3768421053 27965.7703529412 28642.372 31011.005 32740.845 34162.513125 37217.5722222222 1405.95 1505.97908115387 1688.00247788429 2493.15818181818 1902.78155958652 3398.7275 156517.4 201661.02 300816.696142857 279516.512 210457.982 246105.673333333 [M+K]+ 374.184 [M+H]+ 412.154 2 5 433 TRUE FALSE 0 0 1 0 - - - - - - 3 4'-hydroxy-rot-2'-enonate;5'-hydroxy-rot-2'-enonate;dalcochinin CPD-9535;CPD-9536;CPD-9711 0 - -
M413T40 2.93521754071646 0.000997170957122464 0.00216450216450216 0.00330432326462481 0.00565386624040257 1 1 1 1.05568729117757 Sc:Vv 0.0970587492935855 0.0775823774318888 up 9449 M413T40 413.121944135503 413.120292166266 413.125082161574 40.126 37.821 44.66 23 23 6288 3049.39649424833 6878.7516875 2384.68852149116 2362.479 3357.93848228455 5031.645 5939.18590909091 7585.60263829787 6594.74745 6835.428 6759.91277777777 7483.656 6779.6755 7706.65086363637 5274.14505882353 4912.2612 4636.66975 8806.75277777778 7267.039 2531.1 12732.7570285714 15849.7545263158 18597.4566666667 15546.015 15591.9888421053 20477.875 [M+Na]+ 390.136 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Chlorpheniramine;Dexchlorpheniramine C07780;C07783
M413T509_2 14.1506449185597 9.03940105187042e-05 0.00216450216450216 0.000550368918523255 0.00565386624040257 1 1 1 1.63323917121241 Sc:Vv 0.430439568383871 3.03183527697366e-08 up 9441 M413T509_2 412.976970594972 412.974171765787 412.978808323199 508.8435 500.395 512.31 18 18 6448 4381.66701576927 3771.02820176345 3816.45351833767 4377.95244489397 2891.58773040771 5971.33540126256 4978.6607368421 18614.3738333333 16697.0546999999 12570.1464000001 12474.8314285714 12273.8509090909 6196.2938888889 20455.6374999999 1931.08680000001 3205.24 2946.91292307691 6399.08111572266 3108.75577777777 5711.70547049386 37426.0478260869 56853.8888275863 24405.1578947369 132002.594808989 32085.1805128205 40981.6737704918 [774][M]+ [M+H-2H2O]+ 447.99 [M+H-2H2O]+ 447.99 90 5 90 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M414T158 0.160275863583343 3.80266033679754e-05 0.00216450216450216 0.000306848850924699 0.00565386624040257 1 1 1 1.29520879476085 Sc:Vv 0.358973111528034 1.92962518641192e-08 down 9478 M414T158 414.123214427511 414.113234981801 414.124677660317 157.656 141.629 165.567 27 21 8544 29195.936 22552.374 21910.4052631579 16577.90568 29100.9475 63075.4816666666 10531.495 24033.2641304348 25475.6424 23862.3561428571 22592.3456603774 21612.3457142857 17695.33128 38423.5198518518 41060.1107045455 16233.6187 36641.1794727273 19871.4425 4652.47555608335 41264.7752 7212.91027566661 3081.27692857143 8268.86719689003 10789.1477050781 6515.9245300293 5683.54429166667 [775][M+1]+ 125 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gatifloxacin C07661
M414T222 0.18260486781231 0.00449358362542682 0.00216450216450216 0.0108083188797347 0.00565386624040257 1 1 1 1.02816593235546 Sc:Vv 0.31783504847592 3.6255835153281e-08 down 9479 M414T222 414.144166933878 414.143556562217 414.145886766258 222.319 218.514 226.779 20 20 5373 6573.56706818182 5692.3175 21380.2285263158 2810.53914285715 5074.51427777778 18190.58735 10141.6408 6996.06081818183 5298.04452380951 7726.76428571429 6770.29166666667 3027.29142857143 9874.79834 6799.89467088608 2487.4953125 1108.57558882864 2968.77 1015.88219536675 572.220997057463 2145.41428444602 6486.69333333333 11065.7070379747 5814.01326497396 3629.20563157895 6230.46346153845 6315.91208695652 [776][M+1]+ 164 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 6-amino-6-deoxyfutalosine CPD-13324 4 6-Amino-6-deoxyfutalosine;Tetramethylrosamine;(4-{4-[2-(gamma-L-Glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine;Cyphenothrin C20773;C11622;C21070;C12962
M414T30 29.9486583747921 0.00289744248161681 0.00216450216450216 0.00760351926003279 0.00565386624040257 1 1 1 1.87137161145749 Sc:Vv 0.140984232690295 0.0904930839956553 up 9470 M414T30 413.860303145455 413.855387529958 413.866039371502 29.882 28.861 32.866 13 13 17710 0 13.2624664306641 0 154.949968719482 194.967347717285 0 9933.368 10066.1571111111 7278.85946153846 9824.69946797689 8215.04 6822.76114285714 7934.91242857143 9373.5452 120.842056274414 108.683141534979 28.5211320356889 208.151195526123 128.479833602905 0 36690.4111333333 42417.8883333333 65759.2036875 46806.9189473684 45803.1538461538 34457.0953846154 1 1 231 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M414T31_1 7.96596429036976 9.37486050043604e-07 0.00216450216450216 2.70473918662102e-05 0.00565386624040257 1 1 1 1.48877057937668 Sc:Vv 0.166488011881091 0.133588692915374 up 9481 M414T31_1 414.163690738273 414.161596088834 414.165672758988 30.5325 29.254 32.866 14 14 30660 5892.02216541066 6990.28240094866 5899.88940750925 4173.01453265022 11014.5737845103 9853.69109546437 23896.9842631579 17955.786 17232.8164375 15510.5629411765 15962.6226 13307.7439393939 18044.4307647059 15108.3535714286 21730.1536042063 6747.00437568216 5680.41697647992 20529.5821996577 9462.53765330595 5786.73054437076 47466.1089473684 66261.1762105263 91776.68955 89838.25575 67405.272 75512.985 [M+CH3CN+Na]+ 350.143 [M+CH3CN+H]+ 372.125 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cafenstrole C18497
M414T31_2 15.9315339855759 0.000152624584045109 0.00216450216450216 0.000807894598164092 0.00565386624040257 1 1 1 1.67191495777444 Sc:Vv 0.505124858131322 1.61324938202654e-08 up 9486 M414T31_2 414.213970205343 414.211943716104 414.217081484981 30.587 28.861 46.964 27 25 82298 5210.69490909091 5786.08454545455 4443.94583333333 4199.08 9862.40033333333 9295.289 22927.59 12784.2528478261 13978.7156774194 16578.4235294118 20151.1754545454 16828.64 12149.5855 41196.3652173913 24858.945 5829.78433333333 5257.2 20117.88 8701.04733333334 5039.16285714285 15201.38875 147614.201647059 131031.2916 141535.282 172299.644347826 141825.287368421 [M+K]+ 375.251 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M414T380 7.78949711897332 1.03333778202367e-06 0.00216450216450216 2.85857701252996e-05 0.00565386624040257 1 1 1 1.36038130535667 Sc:Vv 0.169875814551189 1.14790666275551e-08 up 9473 M414T380 414.055053898847 414.05359940726 414.056698550714 379.775 376.107 381.914 18 18 25289 8434.32916666666 9597.54600000002 10867.99525 6718.57275797526 5605.93983968099 7884.03484375001 16171.8986666666 24063.8652941176 23335.2296470588 21797.7577777778 25603.0240000001 27846.0766220093 19002.376875 22315.532 5961.56901855469 5637.16598510742 3113.95419999999 3766.65063285828 1740.77184879079 4755.23557942708 78270.8144444443 77117.3620999999 31830.9942857143 37694.0330500001 46415.0773333332 43968.0223529413 [M+K]+ 375.092 97 3 39 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M414T432 6.14938285779888 7.79666446548645e-05 0.00216450216450216 0.000493886767891833 0.00565386624040257 1 1 1 1.16568038671891 Sc:Vv 0.109914436873869 0.093720355956747 up 9484 M414T432 414.208626599528 414.207017515751 414.209989893111 431.85 429.325 433.539 19 19 34960 4080.44674074074 7022.56736755371 7423.36730314556 9536.75125000001 4890.06749999999 6113.20397949219 25934.8930909091 22739.1006315789 26558.0066346153 20567.7225 25309.1142222223 27963.3859999999 24443.85525 27753.4621764707 5430.03441900956 984.059999999993 9782.79403250558 6443.87877502441 2663.65250000001 4843.04245334201 96506.2839999998 94326.5312222223 22081.2839999999 55947.5334 35404.4605263157 51107.1061153847 [M+H]+ 413.202 148 7 189 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M414T508 9.40419347619769 0.000165433480461171 0.00216450216450216 0.000853819767244067 0.00565386624040257 1 1 1 1.41648730039463 Sc:Vv 0.245169986788493 0.222315711340703 up 9471 M414T508 413.979878253439 413.978560473893 413.984834584646 508.336 499.674 512.246 15 15 2154 929.85553894043 744.355153401693 1259.97518554687 717.104779052734 796.88127983941 1461.46622576032 7660.89651428573 3676.57118181819 5747.36914285713 6808.39105263155 4160.04827586207 4617.99075 5529.1195882353 6573.3370588235 485.576000000001 1560.08321707589 1980.78824288504 1150.09457833426 1416.6081510845 2322.85469563802 10737.0095238095 16296.1408888889 6323.37749999998 37018.2927183099 6921.60822222223 10607.895704918 [774][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M415T156_2 6.29787901537907 0.0059426662225957 0.00865800865800866 0.0135376723075097 0.0176845392272772 0.944444444444444 0.75 1 1.0245638249157 Sc:Vv 0.413796000644372 0.185240548976262 up 9513 M415T156_2 415.19298202776 415.185956296961 415.194823190172 155.8935 127.092 168.258 32 26 6249 8128.9751875 3085.66222222222 15944.0193442623 2847.03147826087 7761.88871794872 6050.80368421052 38992.6935641026 40558.409 50029.05971875 40468.4384285714 68700.0624466019 66278.5263707865 81156.63 16799.3777777778 32887.3633043478 40048.0764473684 132600.429581395 27539.0059354839 2189.48507142857 87000.8762409638 36530.8678666667 14075.2625 32414.9488636364 5960.35700000001 46392.22584375 44392.2549142857 [M+Na]+ 392.202 117 3 100 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 7 Abyssinone;Mulberrofuran;Hispaglabridin;Betamethasone;Paramethasone;9alpha-Fluoro-11beta,17alpha,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione;Dexamethasone C08573;C08846;C10425;C06848;C07413;C15319;C15643
M415T229 7.52786189005904 3.57282853653427e-05 0.00216450216450216 0.000293595406208744 0.00565386624040257 1 1 1 1.38276153661604 Sc:Vv 0.395371689952826 0.238437838086792 up 9502 M415T229 415.099739975503 415.096079375083 415.102100458409 229.416 224.174 234.05 14 14 4521 5258.15478046124 3447.44969998873 5459.46492852105 3082.98262207031 3320.39845057896 5364.12151834239 4113.55 12753.6504230769 10126.9250526316 19123.1386 12496.392631579 9670.79999999999 8643.87822222223 14754.3625625 2879.10614360463 2349.83569917225 3325.26935938785 2540.57297723944 1285.57863131436 3395.20254150391 15365.9356666667 43185.0341071429 25184.4562500001 48072.2855660377 21855.0457142857 76776.2411764706 [M+H]+ 414.093 123 3 142 TRUE FALSE 0 0 1 0 - - - - - - 1 15-demethoxy-ε-rhodomycinone CPD-15787 3 Premithramycinone;1-OH-Nogalamycinone;Pyrazosulfuron-ethyl C12383;C18632;C18444
M415T275_1 0.0752455177841385 5.29220301111737e-05 0.00216450216450216 0.000380111955701427 0.00565386624040257 1 1 1 1.6677081769147 Sc:Vv 0.723229027576567 0.299650411023469 down 9490 M415T275_1 414.615768259115 414.611469025617 414.6186647793 275.449 273.642 277.128 14 14 4444 6220.19657142858 3100.90181818182 6559.574609375 2624.63999999999 9398.89250000003 9050.45999999999 4334.22080000003 2805.36237487793 1931.09732971191 3452.66209411621 1093.76000000002 2873.974 5516.70833333333 10090.0236363636 5124.72566666664 3075.31466666666 3224.35076923077 1545.7104 6896.23553466797 12146.9108235294 3241.25128173828 2010.62709960937 0 1465.71318359375 0 576.757095336914 15 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M415T30 2914.74960470143 3.1273202730848e-12 0.00216450216450216 1.8383952225329e-08 0.00565386624040257 1 1 1 2.81136410672889 Sc:Vv 0.0989165261273538 0.00843688166102332 up 9511 M415T30 415.174030028376 415.172214736592 415.175801935163 29.918 28.674 40.83 18 18 6539319 3732.10314655304 4322.9175453186 3710.515625 2932.57317073171 8002.12465146383 4787.15482854843 3852711.56364516 3095197.69917647 2631984.16755555 3122608.355 3057413.26777778 2869301.9502 3164664.25455556 3079293.12592 18288.4457321167 19050.1294243336 7479.77916666667 4927.94923076923 8851.30886975457 4141.5339309468 13995521.9927778 16946164.1411176 24512797.9252632 18951033.08 21124625.9911765 19746205.6642105 [780][M]+ [M+H]+ 414.168 1 13 3429 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Neoisostegane;Viguiestenin;Picrasin;17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one C10707;C09586;C17054;C14973
M415T32 2788.79564059291 0.00241663982279015 0.00432900432900433 0.00660754288291717 0.00981981553079373 0.972222222222222 0.833333333333333 1 2.61782029710044 Sc:Vv 0.280883736905119 0.26662137332082 up 9516 M415T32 415.210808035409 415.208576959786 415.219659307565 31.886 30.768 45.34 19 18 6539319 1973.997 4223.38 4539.08314424403 1728.62285714286 7201.83529411765 4536.24058532715 14115.1722857143 29866.3236 23440.875 24235.1977777778 40551.0693 27917.267 30116.0988333333 30253.08 18823.494375 19252.9993529412 3421.06875 9375.69313333333 8197.72222222222 4098.01112810771 12222984.5251143 10152.5190666667 23274421.5588542 18257965.651163 21521460.5107559 20582462.1498108 [M+Na]+ 392.214 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M415T379 5.01810270428085 8.65866357722546e-08 0.00216450216450216 6.07476912673686e-06 0.00565386624040257 1 1 1 1.21395576259998 Sc:Vv 0.171573909401186 0.119910952940356 up 9498 M415T379 415.05930480375 415.057463522766 415.061760145195 378.5265 374.826 382.494 14 14 6493 2941.98325892857 3544.19714355469 3081.33494059245 3643.55245317732 3548.50496128627 2529.1746500651 13794.273 12666.3984615385 15488.5231428572 12062.775 15746.2705263158 14729.6761111111 13811.5365 19281.208 3358.46588134766 4527.93131510417 2851.50479997907 2057.13500976562 2799.70057296753 3725.62214152018 27021.3099473685 26923.6165 23841.5818461539 19888.2409090908 26346.7382500001 26362.592882353 [M+3Na-2H]+ 348.115 [M+Na]+ 392.077 3 1 462 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M416T283 0.066319069053509 5.08819845725874e-06 0.00216450216450216 8.15012932724674e-05 0.00565386624040257 1 1 1 1.68194048175024 Sc:Vv 0.209954847979511 0.16444822591979 down 9531 M416T283 416.157705190457 416.151696995673 416.160521528525 282.694 271.652 285.125 31 24 38157 54987.1858666666 25883.6289473684 85300.6866842105 17244.6857142858 35801.0384375 27037.9719999999 22631.0884210526 19919.6146470588 25746.708 23480.5547272728 23246.3453333333 24176.9100000001 18282.9870666667 33547.8694736842 20032.86505 27064.1161612903 23052.9 7500.93746666668 10248.0369850746 38407.67568 3689.99011111111 6505.43964705885 2196.44367980957 3217.91228571427 3381.86999999999 5248.56384277344 [M+Na]+ 393.174 43 5 53 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M416T30_2 1716.76232360274 2.37360073312317e-10 0.00216450216450216 2.14664798610224e-07 0.00565386624040257 1 1 1 2.7241698525577 Sc:Vv 0.117049744881262 0.0132680207126633 up 9534 M416T30_2 416.179010424918 416.176635515968 416.182145291056 29.977 28.674 41.55 21 20 1661064 2009.88508976207 2440.12712658153 2443.56833333333 900.819090909091 3156.00055670738 1353.89692307692 1030826.9552 823315.149166667 668432.7972 774627.89 762587.462222222 734292.2115 784708.294555556 757685.79568 3245.03375 6020.05252361298 4314.67663157895 2092.07882352941 4605.9541388119 1701.37927362654 3311496.55666667 4187860.70622222 6246082.08921053 4519843.24210526 5358052.52277778 5342627.72842105 [780][M+1]+ 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M416T314 0.106866823478565 9.68818662476328e-05 0.00216450216450216 0.000578486592927079 0.00565386624040257 1 1 1 1.58505885716936 Sc:Vv 0.783011200995396 7.45202653836753e-08 down 9519 M416T314 415.570070522756 415.557973214085 415.571925646723 313.843 294.582 316.166 21 20 20562 28427.4312380952 30149.1556470589 21452.3589473684 19341.6042857143 28716.9687777778 17191.0213428571 53086.1744999999 45780.1836923075 20366.3093333333 9973.23249999998 7339.13375000005 17260.2686923077 18282.9172777778 5081.35175514221 20966.6642105264 10970.1908181818 36106.4775333334 16977.5629285714 39569.3724999999 22280.0162666667 1811.46428571428 4931.58352661133 2850.97602462769 6791.54546165466 2246.51136869543 4162.91867828369 [M+K]+ 376.612 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M416T32 800.713236964629 5.74306306210389e-11 0.00216450216450216 1.12266358456562e-07 0.00565386624040257 1 1 1 2.67401776455164 Sc:Vv 0.235989330868776 2.75219904036183e-08 up 9536 M416T32 416.213961364426 416.205730056808 416.215378126009 31.875 29.913 41.176 17 17 1661064 1520.04418181818 3513.48050947189 3564.6676322937 2829.77349919858 3427.54626315789 1104.03125 13405.4210232558 18909.05 16227.36 19064.3666666667 18662.0401860465 11581.5865 24602.3013617021 20357.4652941177 7977.14283333333 5635.5 2337.475 4115.36307692308 3453.975 1047.33621428571 3093729.00779671 4161955.23322354 6191799.00762475 4487445.17050992 5622238.34481785 5818114.10379846 [M+CH3CN+H]+ 374.184 [M+NH4]+ 398.186 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M416T38 5.6324601180423 0.000482956877989969 0.00216450216450216 0.0018965010068564 0.00565386624040257 1 1 1 1.36627264105397 Sc:Vv 0.181287792753419 0.120607729059794 up 9530 M416T38 416.143168814188 416.139447461513 416.147116861711 38.307 34.229 41.913 18 18 5593 5592.97321428571 765.220716813031 2037.23787408126 2725.4469375 2920.72255572151 1249.36 5558.54729629629 4571.84777107239 5497.008 7599.07325641026 6429.16 6881.88140425532 5494.759375 4754.51045454546 2108.59727272727 2646 2203.92536685341 1761.03802430002 2090.50521810431 1551.27150385003 12972.0766197183 13716.4584545455 18010.526 13849.4879411765 11399.6231578947 14613.4523529412 [M+K]+ 377.186 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pyrimidifen C18603
M416T390 0.258490553692328 3.30781702599502e-07 0.00216450216450216 1.31830524659741e-05 0.00565386624040257 1 1 1 1.08416091738156 Sc:Vv 0.28079897899647 8.2652583834701e-08 down 9532 M416T390 416.16246286091 416.156739697263 416.164192587334 390.233 387.667 391.527 15 15 2560 11058.4866666667 7996.6025 12473.495 9069.74537658691 8590.31876627604 10613.4 6909.17482142857 8745.43217391303 6547.30471123589 5058.95739130435 5505.38661538461 4066.73863728841 4427.00666666665 8369.86012499999 6256.43618774414 1699.88571428571 11087.5103420681 9415.61173333333 6713.77927599455 11161.5100344828 3195.45699310303 3862.29729652405 2716.15333333334 2941.91888888888 5159.23522949219 4626.344566794 [M+Na]+ 393.175 95 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Latifoline C10344
M417T213 22.9323351660685 2.81094550161266e-06 0.00216450216450216 5.54991663508883e-05 0.00565386624040257 1 1 1 1.6729826418722 Sc:Vv 0.273899584988749 0.0408856839937889 up 9554 M417T213 417.136044753045 417.133481977714 417.137788084583 213.241 210.319 218.419 15 15 12938 2216.48461187453 1488.39449310303 471.84375 1076.76243029143 1119.88866255018 1776.85936422909 35206.1274545454 21809.277 16445.1531904762 18731.27 17072.6981818182 20296.2163636364 17604.1185714286 18378.6072857143 1943.575566342 871.337456597222 1669.24469712201 998.41890222886 653.890310187089 2450.58913167318 72014.4442105263 69718.8615000001 18537.8914285714 23986.9728 16655.2572727273 35675.8875 [M+Na]+ 394.147 69 7 45 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M417T249 4.08411560307769 0.00023824155366542 0.00216450216450216 0.00111593862408141 0.00565386624040257 1 1 1 1.14857798700119 Sc:Vv 0.173085354321259 0.13370148487969 up 9565 M417T249 417.231134342422 417.225845733096 417.235915618312 249.113 230.662 262.447 24 23 5204 6558.23622580645 5354.75300000001 6672.12580645161 6712.73768421053 6220.44663157894 9337.8876923077 8157.67800000002 8714.94870833334 7717.05860869567 8360.89226923078 12303.4303255814 10035.5386923077 10891.0811428571 9660.42162857143 10554.8742692308 10277.6830037435 8131.29739130434 5900.09489473685 4100.21389473684 7433.61941538462 21898.7542857143 41063.0450428571 51260.1612333333 55454.2866666666 24613.3876909528 29344.7120035106 68 2 159 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Methylprednisolone;Deoxyschizandrin;Hellebrigenin;Magnosalin;Arenobufagin C08179;C16951;C16969;C17847;C20035
M417T29 5281.60713978637 3.99640511655196e-09 0.00216450216450216 1.26988472852166e-06 0.00565386624040257 1 1 1 2.86505124423296 Sc:Vv 0.140225030907044 0.0243176273604543 up 9564 M417T29 417.225332143112 417.217581752178 417.22749624435 28.691 15.307 33.127 18 17 6270612 1208.25387690618 949.376385028546 3255.05960583687 2085.0753124782 647.039999999999 2373.88592147827 3299664.322 2525735.43847059 2116758.687625 2433289.43285714 2247923.56357143 2164316.55571429 2246440.78164286 2253961.51944444 3895.35833333333 2467.01295334952 1606.40573092869 2550.45324325562 1000.47563636364 1476.20191124507 9309394.21353333 9817991.38358823 14827362.9632308 18987471.9144444 10147693.789 12644462.6444444 [784][M]+ [M+H]+ 416.219 1 14 3524 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Methylprednisolone;Deoxyschizandrin;Hellebrigenin;Magnosalin;Arenobufagin C08179;C16951;C16969;C17847;C20035
M417T32 362.782017022602 6.84540036803784e-06 0.00216450216450216 9.81480147890498e-05 0.00565386624040257 1 1 1 2.29748953717084 Sc:Vv 0.130266908843902 0.0648915258258395 up 9560 M417T32 417.190560910327 417.185765626061 417.194095621578 31.83 29.987 43.057 18 17 6270612 18103.2735631466 8929.56523683336 22009.2218716621 1042.87454545454 2137.88 3007.63222222222 1103642.09216216 1070173.71138462 1157749.41215 989329.197134328 978865.112462686 1254301.8932093 1308611.65904651 1325315.69667391 20243.1410059115 14900.083062066 17644.1748495102 10528.076382888 10606.2582149506 2814.95555555556 2786269.598 3171676.22391304 655234.7334 20253970.9168049 2336148.40666667 1542866.11245161 [783][M]+ [M+H]+ 416.179 2 10 2939 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Erioflorin;Nigakilactone;Nigakilactone C09413;C17035;C17036
M417T415 0.155020454173336 0.000114022207219558 0.00216450216450216 0.000649090162275811 0.00565386624040257 1 1 1 1.34579789103141 Sc:Vv 0.194706558070041 2.92017976873183e-06 down 9568 M417T415 417.269680676024 417.268488405238 417.272627609165 415.12 412.888 417.278 15 15 5810 9308.38499999999 4157.44 10507.344 16103.7904285714 17841.9860869565 19963.4158 7343.94461538461 8774.18383789062 10200.33 8235.7235625 6900.98888888889 7210.87999999993 6405.61030461238 5300.01735687256 5800.68636380709 8977.27203369141 10380.3156000001 9237.17052631578 13049.7252631579 14170.5923076923 2646.38096202504 4045.42210000001 1371.80401611328 2843.79493815104 1478.41931152344 2117.45097351074 [M+2Na-H]+ 372.303 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M418T29 444.013182743497 3.17414713401903e-11 0.00216450216450216 9.32961196366544e-08 0.00565386624040257 1 1 1 2.42161905849043 Sc:Vv 0.131208137381779 0.0329049633102226 up 9589 M418T29 418.230593308376 418.220436716225 418.232118829747 29.23 27.692 40.244 15 15 2432893 7380.87710640647 3321.63370259603 7988.12253641528 5957.24999218452 4805.0851066785 5770.03088378906 753446.566622951 635636.28375 509096.428474576 599085.344117647 548787.776666667 483634.675636364 547417.442 603806.719444444 11225.2937253316 1479.6302 8153.58194527975 4488.55182178204 3938.37889035543 5522.88138553708 2607694.88344444 2557347.93588235 4716692.97926316 5822674.06707692 3484951.03355556 4072835.5728 [784][M+1]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 11-O-Demethyl-17-O-deacetylvindoline C04318
M418T31 152.477253376 7.77167116842507e-05 0.00216450216450216 0.000493633376159771 0.00565386624040257 1 1 1 2.00782231855446 Sc:Vv 0.0933587272690029 0.0438026307777914 up 9586 M418T31 418.194706254483 418.193503623767 418.20324015148 31.4875 29.834 36.987 14 14 2432893 9257.74899428231 4639.9676064578 9594.72234442427 7005.08134595086 6307.95648360252 6959.63877644258 276472.933630435 310105.581 310411.342117647 316489.660571429 300182.222222222 327544.846808511 341431.2825 354195.24912 11559.3018784645 6064.0346029506 9833.65755271912 5327.14755684989 2391.837 6479.51155193432 826971.913565217 939734.956230769 299816.636333333 6407287.34271341 737763.18 602468.913021277 [783][M+1]+ 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Casimiroedine C10577
M418T313_1 0.0986038097460069 0.000584178816842962 0.00216450216450216 0.0022069333305809 0.00565386624040257 1 1 1 1.66955852701867 Sc:Vv 0.648146711428484 1.3955883281468e-08 down 9570 M418T313_1 417.566421065653 417.563522733142 417.567878640678 312.929 297.181 316.645 19 18 9227 24800.4828571428 14065.1270833333 11736.6515 18024.0975238095 26939.4760476191 24811.9039999999 22842.2655 14860.3886666667 6668.48553846151 3862.81 3560.79749298096 10123.1208 13995.9184 5006.89308929443 8660.85900000004 6579.75633333331 12489.84 9612.58610526318 35739.1581176471 12319.4562857143 8439.12911987305 2152.56131744385 1925.89260864258 6551.71823933919 711.678417205811 5322.95037078857 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M418T39 13.2040391871484 0.0106040020889626 0.00216450216450216 0.0218529802909612 0.00565386624040257 1 1 1 1.26579995786265 Sc:Vv 0.19265294725483 0.0596281690032154 up 9584 M418T39 418.157969235936 418.153396766031 418.160508241726 38.576 32.452 54.727 25 24 184935 8658.051 3538.97210526316 8512.3582173913 6457.19142857143 2837.41578947369 5251.83620454545 12761.7511111111 15103.6383333333 12544.8173684211 15543.3031578947 16381.6443846154 19760.9180555556 18692.468 11631.0788888889 11005.6976923077 3704.13842857143 8635.42222222222 3414.86727272727 3767.51996492085 4668.0256 14209.8533333333 359075.615471288 99600.829007874 22215.8008695652 17409.3516666667 23542.4869565217 [M+3Na-2H]+ 351.199 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M418T477 60.3480558677316 1.32506283248064e-05 0.00216450216450216 0.0001490790786744 0.00565386624040257 1 1 1 1.92632533860338 Sc:Vv 0.357255094934793 0.252193651153234 up 9576 M418T477 418.014577428796 418.004319594465 418.016309894562 476.851 462.211 488.8 21 19 30935 3489.71426827567 669.47636363636 1538.40572662354 4097.6210625 671.256400000001 4797.87486419678 81365.5668000001 71724.0999999999 75269.7828571429 75849.2298000002 78924.5930769231 96091.0800952377 128757.278571428 26286.1669411765 2921.04006666667 1369.01774215698 1220.9797395405 2537.44621970437 302.022000000002 2088.79341541637 234244.019628572 186685.037368421 79909.0815714287 120576.914318182 55331.0099999998 98737.5788181817 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 N2-hydroxyguanosine 5'-monophosphate;8-oxo-GMP CPD0-1035;CPD-12367 1 Metosulam C18867
M419T246 6.87817086850105 1.89209548512365e-06 0.00216450216450216 4.2697440726677e-05 0.00565386624040257 1 1 1 1.22090921180401 Sc:Vv 0.169146964637152 0.133030658374689 up 9595 M419T246 419.005405456813 418.995934319775 419.007194605882 245.7695 233.054 249.88 14 14 2050 570.012667448624 1099.81420516968 1061.45 1180.29916514521 1187.10415649414 938.842636835007 7637.63300000001 7743.8309090909 8109.97781818182 8105.27165217391 9345.53208771929 5484.88711764706 6220.26240000001 6335.66956521739 1079.73412669789 3007.83687106046 1149.23922424316 607.907849121094 1601.89032200405 170.210474187678 12203.2533333333 6895.99933333332 9989.80526315789 5655.04703979492 4039.02999999999 8144.61120000001 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 isorhamnetin 3-sulfate CPD-10900 1 Sucralose C12285
M419T29 132.124541243935 1.26040271215101e-07 0.00216450216450216 7.84050512526957e-06 0.00565386624040257 1 1 1 2.19102098241909 Sc:Vv 0.197453347513723 0.010648600620999 up 9621 M419T29 419.233049602375 419.224813942235 419.238583195971 28.758 24.287 45.34 25 23 459875 4899.31058149627 1857.52 2847.99130434783 1620.2505 6365.07660464583 1171.74037037037 158743.847142857 110067.392387097 90527.4317 114894.266666667 102816.143733333 80593.4571129032 102447.99455 105935.180555556 3356.02842857143 6076.71018321174 1874.54571428571 2788.17777777778 3840.89490909091 464.017846153846 413162.656783784 493945.075555556 912839.569285714 1095787.85815385 613101.762533333 707092.997052632 [784][M+2]+ 1 9 456 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M419T303 0.257017360930367 0.000776962216025435 0.00216450216450216 0.00273495352509313 0.00565386624040257 1 1 1 1.07135575936449 Sc:Vv 0.587390013972209 0.228113045569367 down 9599 M419T303 419.061083879339 419.055864373414 419.062158172771 302.983 296.936 307.93 20 19 15004 44906.0461200001 23441.5125 40970.4001481482 28761.6525 48438.7619545454 17500.4558461539 51991.5 36020.116888889 10129.7828666667 14922.5453529412 7616.09062500003 33384.5963636364 29291.7357115385 17554.5680307242 15715.7967333333 14925.1020377359 50788.5512425349 41089.4895384615 20699.4275517242 21408.5608235295 13391.424 17457.5570227051 18741.4073228102 21936.1327880859 23641.6995454011 21908.2092454698 17 6 148 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Tefluthrin;S-(N-Hydroxy-N-methylcarbamoyl)glutathione C10992;C04572
M419T32_1 50.000262547816 2.83095309897245e-06 0.00216450216450216 5.56580528170888e-05 0.00565386624040257 1 1 1 1.87711998499029 Sc:Vv 0.173011547885355 0.152816374813685 up 9616 M419T32_1 419.199285465676 419.195824523598 419.205874990908 31.721 30.292 42.338 14 14 241301 3734.29734717475 4471.17306613922 6778.43943041847 4918.03143993177 2092.356 3950.30793126424 86291.4622105263 93471.9203478261 58940.6024347826 87539.210952381 99175.3455652174 76384.8975 105901.649 97732.494 8092.62237031119 3193.90012804667 17230.3095873783 4559.14265200966 1160.56 5410.65574505455 608872.956823751 712591.178774583 174864.376045454 121883.478947368 204858.507 181693.643266667 [783][M+2]+ 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M419T325 3.4469369309254 0.00171890461110271 0.00216450216450216 0.00504346431563128 0.00565386624040257 1 1 1 1.06213970670997 Sc:Vv 0.204002725779441 6.18022218654209e-08 up 9597 M419T325 419.015789922422 419.012362481834 419.019025222696 324.579 317.123 326.303 14 13 5504 8600.52062988281 7191.32322692871 7247.46000000001 5406.41970825195 3615.29999999999 6662.38707139757 6515.68049999999 8727.57129411768 8413.8576 6844.92813333332 9520.37722222223 10264.5119583333 5882.51076923078 9396.26235294116 5823.00061713325 4899.29145812988 5518.08766682943 5719.869108412 6427.62084960938 7853.49411010742 7508.79001034007 7316.30356852213 28024.4407727273 13897.0308947368 10250.4654100206 18541.1154444445 149 1 33 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tetracenomycin C12368
M419T340 0.281997340790096 0.00301038467751538 0.00216450216450216 0.0078455597648373 0.00565386624040257 1 1 1 1.0127205626141 Sc:Vv 0.227629996823152 4.56508691629912e-08 down 9593 M419T340 418.834182569681 418.830070797329 418.837387610446 339.899 328.855 341.546 18 18 1912 1386.469 785.583076923075 1291.00428571428 3523.63764705882 3608.32915384615 2392.64880000001 1903.72649999999 1866.80639999999 2481.67457142857 1862.00770588236 1855.23 3269.59440740741 2429.51000000001 2130.40486956521 2064.93571428571 2109.25575000001 1348.36461290323 2205.28 671.047256469727 1486.04494476318 784.990303733132 514.999244103065 913.832754952567 1137.88993835449 300.295636858259 248.302307128906 [M+3Na-2H]+ 351.879 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M419T375 15.506462431442 2.66224170676629e-07 0.00216450216450216 1.15917463078378e-05 0.00565386624040257 1 1 1 1.67768617850238 Sc:Vv 0.308015893837179 3.12826622008344e-08 up 9598 M419T375 419.036155253388 419.030478228524 419.03771670285 374.763 370.344 385.967 13 13 22441 8394.44076222387 5010.2492203251 10282.2602056688 5887.25715230306 5560.68852539063 7966.17004394531 14842.0604615385 22579.6035517242 25114.586 18664.638 25245.9479999999 35130.2414594594 14870.1375 27725.0056875 6434.42795248593 7028.33894617417 4120.54591615738 1715.1452 2703.38488101959 5482.03780212402 54917.5996230553 56405.7863198557 27435.5758333334 94586.0057692308 74087.948108108 51751.1968125 [M+2K-H]+ 342.116 3 1 65 TRUE FALSE 3 score{0.8735}adduct{(M-H+2K)+}name{D-Maltose}labid{S0143};score{0.8535}adduct{(M-H+2K)+}name{Sucrose}labid{S0033};score{0.8018}adduct{(M-H+2K)+}name{Cellobiose}labid{S0331} 0 1 3 D-Maltose;Sucrose;Cellobiose HMDB00163;HMDB00258;HMDB00055 Organooxygen compounds;Organooxygen compounds;Organooxygen compounds C00208;C00089;C06422 69-79-4;57-50-1;528-50-7 10991489;5988;10712 14 galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 36 Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336
M419T40 17.271271907615 0.000179781624697749 0.00216450216450216 0.000904834144508319 0.00565386624040257 1 1 1 1.49618442643207 Sc:Vv 0.0941446510143061 0.0789637676733345 up 9606 M419T40 419.132735291292 419.130978485645 419.139746467322 39.673 28.152 47.071 18 17 50265 1668.84968181818 820.569857142857 2523.00266065096 1956.45801363493 3141.81302328671 2230.02947368421 27934.5937894737 22603.8668307692 28211.892375 23878.4611764706 27780.21028 27906.2605128205 26138.4984736842 22523.8422222222 2558.60769445246 3642.47246912906 1096.75733333333 1796.82885902806 1533.913625416 1942.84807692308 26721.7028704192 35386.0130526316 96696.46875 38296.5494444444 7407.82901898552 43919.2252 [M+2Na-H]+ 374.169 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M419T408 0.0850679610141661 3.36365466758283e-07 0.00216450216450216 1.32024156140973e-05 0.00565386624040257 1 1 1 1.6792037206556 Sc:Vv 0.114900893011109 0.110670737433691 down 9623 M419T408 419.248656220924 419.245632842986 419.254315992451 408.355 402.703 421.743 25 23 7918 52375.0400000001 39736.3842857144 50443.7760000001 32927.776 30724.9082608696 25810.6044 20021.8166363636 21747.0906818182 27488.6268979592 20601.1976190476 23802.4035720825 22687.5506333333 23565.2577741935 24150.09 14424.8775 17334.3214285715 20520.1883333333 10131.792 6149.16111538461 23909.688 6848.7935546875 6442.20383172286 3870.58614285716 2335.67375 3266.66 5172.46253333334 [790][M]+ [M+K]+ 380.287 [M+H-2H2O]+ 454.263 16 2 268 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine] C15021
M419T441 0.157736723688047 0.000273215914462225 0.00216450216450216 0.00123161880208386 0.00565386624040257 1 1 1 1.30996480868745 Sc:Vv 0.523363562522451 0.0579677762252085 down 9607 M419T441 419.148486703616 419.137513398767 419.149707898614 440.954 428.986 444.117 14 13 6279 10660.1719534738 9416.48177297492 11067.9559 17717.1176025391 4714.14461538463 9693.09117367393 3179.18783333334 13205.0810028076 15403.7614746094 11192.7257961697 4293.56836363634 3614.08850000001 11236.8075898823 12527.0563547235 3605.02305882353 4226.34600000001 4676 7869.3275604248 4228.81846153846 5143.53461999999 9068.88313293457 10538.4955105252 32728.5841899671 4924.91931250002 15407.207 14471.0716212121 [M+Na]+ 396.161 96 3 199 TRUE FALSE 0 0 1 0 - - - - - - 1 rot-2'-enonate CPD-9534 1 Gartanin C10063
M419T476 55.722095888253 4.33577135087066e-05 0.00216450216450216 0.00033325546641177 0.00565386624040257 1 1 1 1.77430629802393 Sc:Vv 0.367191556796453 1.01917522070934e-08 up 9592 M419T476 418.515511774917 418.514037678382 418.518125834906 476.353 455.753 483.427 20 18 14426 556.57763671875 200.314297485352 0 2874.21 742.351196289062 1741.17509701377 45506.7578333333 43719.4062857142 53713.5762857142 54558.122347826 50928.1310999999 66877.56 81914.804181818 16484.2256470588 1645.589 49.1373874830163 174.525806627775 744.871111111113 353.692611694336 680.406200000005 153768.551818182 128162.12952381 52493.4083333334 71243.5321578946 36778.9564999999 65451.75 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M419T478 35.6283588968686 5.80769977024189e-09 0.00216450216450216 1.452789919122e-06 0.00565386624040257 1 1 1 1.80426873656383 Sc:Vv 0.364419007009117 0.244892829055504 up 9596 M419T478 419.014820953697 419.009910319606 419.015846708882 477.505 464.565 499.125 24 18 18201 2929.25234985352 2501.96485290527 2273.50446428571 3561.9507 3089.97147521973 1375.22285714286 46706.9658666667 48585.4488636363 51152.6961363637 50284.29 50932.0205172413 62528.0039999998 86583.8945454544 18229.8495714286 3679.48425 1663.04761505127 2079.59063560084 2539.33513043478 1431.00269664418 4095.40881625089 149445.932648649 111227.739 53781.5944827587 81875.4579999999 36767.2913636363 65899.3013333333 [788][M]2+ 120 1 34 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M420T29 47.2602660589782 3.37488056500971e-06 0.00216450216450216 6.30818295752293e-05 0.00565386624040257 1 1 1 2.03046869179235 Sc:Vv 0.202403451799538 1.25529412211083e-06 up 9642 M420T29 420.234508496576 420.232431516537 420.237536870522 29.184 25.124 41.176 19 19 59243 2525.74382527669 562.646153846154 3705.07412762112 986.03 3705.30038818359 1224.3 29079.7785769231 18238.7861764706 15934.3802631579 18245.628 20001.3017142857 16898.6669142857 16662.3732857143 17992.9166666667 7355.96500903162 471.607142857143 6706.61242375007 802.074133333334 2096.08839561462 3140.74880060656 61857.8735833333 83438.1770909091 136701.162333333 185351.2 102279.593851852 108291.6795 [784][M+3]+ 1 5 376 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Cortisone;Prednisolone;Citreoviridin C08173;C08180;C16766
M420T335 0.266925270400121 0.000255264038384348 0.00432900432900433 0.00117323662990022 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.14018276949237 Sc:Vv 0.227984879356821 0.228192540076462 down 9626 M420T335 419.913963214046 419.908639921756 419.917872876865 335.384 332.163 349.723 15 14 1263 1132.16 1577.12426666667 2425.04307692308 3430.94525000001 2774.62058823529 2480.41769230769 1636.65166666667 1773.72904146635 1364.83993530273 2113.44900000001 1130.42036363637 1344.32833862305 2081.7268371582 1287.73333333334 1000.35833333333 2005.34199999999 483.02222222222 1308.045 843.138627485795 1181.79285714287 538.543002041903 641.705368041992 790.121063232422 1571.53311157227 491.485177847055 707.994072547326 [M+K]+ 380.951 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M420T362 6.46431210571316 0.00744862522363441 0.025974025974026 0.0163322429605128 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.12726784374616 Sc:Vv 0.141994046941682 0.0302608725202734 up 9632 M420T362 420.125629085118 420.124013023331 420.127300029935 361.8195 358.258 370.344 26 25 44920 10544.259 7012.57846153848 11898.425 10359.8298571428 13683.6052941176 11827.852 14530.87125 19883.9105789474 20118.9694545454 21909.0188571428 22555.0649999999 22951.185 22200.3199999999 20260.245882353 4255.73999999999 3761.28114700317 14002.662 8735.49652173913 3741.97846153845 16202.688875 54620.456 63771.6642105263 125317.616111111 11884.8676470588 130343.24295 107119.562 [M+H]+ 419.118 51 4 17 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M420T38 7.0343331703856 0.00288000715917168 0.0151515151515152 0.00756822623388051 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.14950542968846 Sc:Vv 0.238959755722548 0.238133663619532 up 9637 M420T38 420.172279062579 420.167102898932 420.177262289459 38.31 33.819 42.489 13 13 46723 8666.21142857143 1847.982 7183.7017368421 5625.69553125 8986.69142857143 4931.824 25051.236 23373.2868578169 9492.14216666667 23176.4978960823 24726.6310698565 22824.9189743042 26519.6260375977 24295.0209824412 5471.34666666666 1484.45777777778 8211.51904761905 2420 3546.11576938629 4243.37909090909 114346.903103099 118267.622719035 10062.4356 34957.6228966713 44565.3821811676 87568.8789410909 [789][M+1]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M420T476_1 58.1802466248252 5.58348450709198e-07 0.00216450216450216 1.90521612700804e-05 0.00565386624040257 1 1 1 1.80683039059715 Sc:Vv 0.37511522907957 6.28544484804159e-09 up 9625 M420T476_1 419.515070151391 419.513156026514 419.517338085118 476.492 472.936 481.347 15 15 7694 705.487348937988 269.207484654018 167.718452453613 510.258078835227 964.901119995117 898.398916625977 21064.6307142857 23495.458 22179.5462 22791.2549285714 21227.973 28584.2707619047 37793.3636363637 6804.26823529412 354.181874999997 96.1289911684783 549.510973478618 518.837127685547 235.495448521205 367.961259321733 70604.1589736841 65574.6913749999 21078.4680952381 40765.568 17617.6639130435 26641.3720000001 [788][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M420T476_2 14.3807666449498 4.09039663174155e-08 0.00216450216450216 4.07549094910046e-06 0.00565386624040257 1 1 1 1.44277344154023 Sc:Vv 0.338515252763544 1.78832920339946e-08 up 9628 M420T476_2 420.014149993382 420.009889292106 420.016178977742 476.164 455.115 479.874 16 14 5246 2496.57147216797 1016.2003735994 783.609489039371 1264.68454851423 1886.12388102214 2459.62074788411 15847.7503846154 14456.5587 15256.7956 17424.5351111111 14874.999 23225.8246428572 20703.252 4998.27307142857 1805.47607727051 631.365718296596 1003.05884467231 1142.55146548623 748.585975646973 1588.41219329834 44300.2959000001 28111.2966874999 13469.8336842105 22694.3729999999 10780.7868421053 17868.06 [M+K]+ 381.046 115 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 F5231 C11097
M421T276_1 0.167814064557979 0.000805791232964068 0.00216450216450216 0.00280868293090974 0.00565386624040257 1 1 1 1.23775358536911 Sc:Vv 0.381465217036244 0.0518786948209045 down 9650 M421T276_1 421.027417581288 421.024980275738 421.029204199773 275.947 268.226 281.371 13 13 6151 5603.18506250001 3355.69874999998 9631.31524658203 4093.95555555554 13797.6701801007 6774.45609610421 4532.94314285714 4090.175667899 4246.575 5405.29482160296 5032.83199999999 4855.4037692308 5505.74517647061 10169.6038461539 25635.4034999999 14510.972368421 3876.63659667969 4916.75537109375 9510.05599999998 8377.0263432094 431.873107910156 1565.16384233747 3999.63636363637 1859.79345703125 0 1765.48928571426 45 4 11 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M421T276_2 0.011866543582373 3.69247335832997e-07 0.00216450216450216 1.423357681111e-05 0.00565386624040257 1 1 1 2.12176613437609 Sc:Vv 0.721505822511553 0.13376537470279 down 9655 M421T276_2 421.102748310318 421.100213370813 421.114117371898 275.8095 258.16 293.076 34 25 109894 459732.039527273 146766.2805 259624.81125 76927.0745454544 434768.036764706 130450.2192 56320.2328750001 43886.0385172413 76515.2535000001 102640.067777777 120932.345 112907.906333333 156762.5536 315975.978 219792.723461538 158601.06225 214525.766045454 49867.6921875 35906.7454117645 533572.990652174 6414.66699999999 4694.80154838708 4440.00333333334 15795.753 2753.93045321378 5824.32631578948 15 14 410 TRUE FALSE 0 0 1 0 - - - - - - 1 S-adenosyl-4-methylthio-2-oxobutanoate S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE 5 Methicillin;4-Amino-anhydrotetracycline;Acroptilin;S-Adenosyl-4-methylthio-2-oxobutanoate;Licoricone C13973;C06654;C09288;C04425;C17765
M421T30_1 4.02693408288794 0.00263127835385685 0.00865800865800866 0.00705977116290957 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.27163227072743 Sc:Vv 0.713596956208289 0.197021641442821 up 9670 M421T30_1 421.237001840456 421.231386205316 421.240827840668 30.496 28.742 43.057 16 13 8544 1654.49379587173 771.720036824544 1856.78908521479 1531.21413803101 8011.76 967.276659513775 12289.1434666667 25320.8338510422 22687.9323607225 5060.33 8318.13882352941 4046.66363636364 5196.14446153846 26774.4033174929 4508.03025210987 2192.32294015884 3561.61151580811 2224.14071428572 1413.56921768188 1631.19835572016 18785.5734827586 23091.6509090909 22508.542 27784.758 22439.3412 20762.5631578947 [784][M+4]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sphinganine 1-phosphate CPD-649 2 17-Propylestra-1,3,5(10)-triene-3,17beta-diol;Pregna-5,16,20-triene-3beta,20-diol C14947;C15046
M421T326 0.228670472189034 2.14049521317062e-07 0.00216450216450216 1.04422415855797e-05 0.00565386624040257 1 1 1 1.22751361018208 Sc:Vv 0.230004324706554 0.1809098109072 down 9646 M421T326 420.911583962166 420.90693680876 420.918402169167 326.148 319.192 330.005 17 17 1006 2907.95463636364 1865.92388888888 1870.49633333333 2229.76499999999 1695.20000000001 1699.68666666666 1135.38730434783 1761.15600000001 1125.32563636364 1223.09999999999 869.592500000001 929.565197753906 1239.8153 1440.09364013672 957.440000000001 1346.4825 1662.51230769231 1551.70654296875 1878.64167955187 2480.01365661621 1116.25227355957 707.631427001953 705.253076171875 868.396233452691 572.455999999998 792.7692 [M-2H+3K]+ 306.045 [M+2K-H]+ 344.001 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M421T36 26.8288686952099 3.34666508805678e-07 0.00216450216450216 1.32024156140973e-05 0.00565386624040257 1 1 1 1.85149797479995 Sc:Vv 0.0743201111634896 0.0488106833105258 up 9668 M421T36 421.200365111587 421.197900712816 421.20887874309 36.319 33.132 45.34 23 23 34551 2181.59333333333 2113.7932 2999.17176470588 7013.43407876151 3307.28888888889 2029.5728 35012.4731034483 33179.5183125 32133.5811923077 29815.9495238095 33700.9773913043 36462.8921875 34549.0992916667 36594.9062424243 5705.42 3025.7488 8280.27765355791 3187.52637699672 3664.821 1891.84018181818 135686.851772727 129100.676761905 118048.752 71059.9105263158 159988.105 138450.044347826 [795][M]+ 60 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione;Sarcostin C14636;C17770
M421T389 0.109123718543207 0.000398595827985278 0.00216450216450216 0.00163342319610419 0.00565386624040257 1 1 1 1.55565900907774 Sc:Vv 0.160545927439077 0.0516795646796594 down 9658 M421T389 421.130228555889 421.124526780196 421.136557054376 388.9725 384.876 422.581 28 22 13947 29901.8211764705 25299.7024800001 63750.6550000002 9738.53999999998 19848.597263158 19650.7166666666 15856.775 12781.79085 11574.2727272727 12274.9890476191 9694.3593125 10691.6092777778 14351.9133333333 14581.0493529411 8487.09919999999 12476.22625 5479.26923076923 9728.98130303028 7062.44347826085 11668.9487500001 7717.28012803022 8785.39478302002 6547.91597747803 2385.27999999999 9598.27625528971 1287.32519999999 [M+Na]+ 398.141 128 3 100 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 S-Adenosyl-L-methionine C00019
M421T411 3.79497303944615 0.0032950137403726 0.00865800865800866 0.00841613655128409 0.0176845392272772 0.944444444444444 0.75 1 1.0317927303951 Sc:Vv 0.321634885575641 2.48320890979142e-08 up 9669 M421T411 421.221151178032 421.215623563496 421.226445435706 410.5975 395.022 415.322 24 22 4784 5474.21493103448 6863.36444444444 8182.16 2498.55787499999 4065.77411764706 3430.51412499999 7460.83399999999 8586.87019047618 10163.2259117647 8699.84347826086 9914.70684210528 11886.8363636364 10126.604 17667.6115384615 10012.5620269775 10408.9300772927 5100.3311764706 6062.58000055949 1432.72239999999 4395.19363636363 19641.18 27485.7822 45544.7972106934 10927.375 28597.9453333333 13307.0222727273 [M+K]+ 382.264 [M+H]+ 420.221 111 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M421T451 2.87906754416225 5.88622438135723e-06 0.00216450216450216 8.86099104374096e-05 0.00565386624040257 1 1 1 1.00377854237243 Sc:Vv 0.270597238200437 0.273612864123772 up 9653 M421T451 421.083951985147 421.080799384525 421.086042233815 451.114 434.2 454.129 14 13 2734 2172.85454559326 1866.82053846155 2918.69542172081 2431.94201660156 1800.18291518267 1674.03135950425 4769.40266666666 3036.40490909091 2967.42407142858 4296.35770588235 6613.75645454546 4272.46887745577 4218.78842105264 5028.44874999999 2387.43017578125 2093.74348449707 3431.02500000001 1535.23354923024 1401.22565235811 3194.9937061983 11940.1272 11725.5027777778 6955.16988182068 10018.2368333333 6607.11800000002 8503.21500000001 [M+CH3COO+2H]+ 360.059 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M422T276 0.0282245954858389 9.92665862191009e-07 0.00216450216450216 2.79874641289681e-05 0.00565386624040257 1 1 1 1.94469078204754 Sc:Vv 0.670387856743213 0.242697935391553 down 9683 M422T276 422.102982132313 422.100583904424 422.110031222679 275.952 262.645 283.939 27 22 31833 40395.8605384615 53007.3874444446 112204.45825 53385.4825652174 69315.9525000001 43969.4341428572 21707.0888571429 16347.1213125 26789.0626956522 35033.6164285715 42847.8364705882 42076.3940416667 61992.6737500001 105010.079157895 60057.9935454545 49403.6126000002 52641.7666666668 17632.37325 13266.4092631578 164412.413333333 4983.93650000001 7325.42387220595 2036.53469848633 9011.21172727274 2189.81018066406 8157.60494834498 45 15 19 TRUE TRUE 0 0 1 0 - - - - - - 2 1-(2-acetamido-2-deoxy-α-D-glucopyranosyl)-1D-myo-inositol;7-(methylthio)heptyldesulfoglucosinolate CPD1G-1;CPDQT-418 11 (+)-Adlumine;(-)-alpha-Hydrastine;Rhoeadine;Phyllospadine;(+)-Hydrastine;Tolfenpyrad;N-Acetyllactosamine;Lacto-N-biose;beta-D-Galactosyl-(1->3)-N-acetyl-D-galactosamine;1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol;beta-D-Mannosyl-1,4-N-acetyl-D-glucosamine C09324;C09462;C09619;C10609;C13799;C18491;C00611;C06372;C07278;C19784;C20887
M422T346 0.0427718493954881 0.000674909591545236 0.00216450216450216 0.00245283216933457 0.00565386624040257 1 1 1 1.89128432511551 Sc:Vv 0.099017798709185 0.0725195056238012 down 9689 M422T346 422.15858911941 422.156726895205 422.163335647708 345.5965 342.15 356.544 22 20 23043 40514.9393999998 23046.6693333333 38916.5318749999 69958.7647058824 76389.4400000004 39469.0320000001 29069.6089411765 23074.086875 23893.8315 25095.3100588234 21699.58748 20201.8578666667 24358.932 23907.6395454545 23585.75625 37998.303 31078.2425000001 24752.295 55297.1703125001 26397.3315789473 1100.38779907227 188.457641601562 4844.79959978376 0 2843.63898111979 1522.42779947917 [M+H]+ 421.151 4 13 93 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M422T348 0.307564456648811 0.00252837215554968 0.00432900432900433 0.00685564378062675 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.07270185927021 Sc:Vv 0.0967074548505016 0.0853912616680666 down 9679 M422T348 422.032573066045 422.029640086536 422.034297904291 348.2365 344.766 351.353 20 20 5964 7523.47238095237 9687.96749999999 19560.8175 7781.60000000003 11625.2204090909 5821.79538461538 5965.05000000003 6398.49599999997 6560.76445661272 5213.24863636364 7102.63505128204 6711.04210526317 6420.83120000001 5788.16000000001 9706.97972324916 4074.2205 5810.88625714285 6912.12866666666 4256.82222222221 9664.05714285716 2422.73573913574 2067.94901275635 5202 1893.82531302316 6620.99661254883 5037.61899999998 [793][M+1]+ 72 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 UDP UDP 1 UDP C00015
M422T36 8.26417772746129 1.01342311261168e-06 0.00216450216450216 2.83686084166085e-05 0.00565386624040257 1 1 1 1.46259493079756 Sc:Vv 0.256570306957757 0.22449821974016 up 9692 M422T36 422.202955520907 422.200553053331 422.206024759737 35.626 32.385 37.725 15 15 9518 2779.58197784424 2120.09954582561 2609.91666299325 4481.73200766246 1898.31648851478 4360.4122004509 12130.911 8046.9693125 5470.0214 11400.264 11548.4323125 11436.1580363636 13602.6847307692 12987.8914864865 1391.05833333333 5375.04511703491 4505.57517528534 3501.29812545776 9481.49178385735 2654.73129463196 45880.1311363636 43816.3856666667 40488.6741176471 27187.4652 49524.7238095238 51105.0739354839 [795][M+1]+ 60 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Latrunculin C16901
M422T40 4.5270196989605 0.00104188653591539 0.00216450216450216 0.00341972641059667 0.00565386624040257 1 1 1 1.08694286530889 Sc:Vv 0.35972427433844 0.0561967133757591 up 9694 M422T40 422.265631014451 422.26302520763 422.276974088912 39.792 28.738 45.34 19 18 3114 3363.962796075 2756.085 3421.76882352941 3019.31215384615 4584.77626666667 3478.42877442496 3844.70971428571 2996.532 3268.97466666667 3115.78615384615 4112.16815789474 4255.68107901679 2097.76105263158 919.8052 8726.976 5632.71 5290.11706542969 1695.31083333333 8693.56605 4540.65352941176 5877.5494117647 3962.0264175415 9285.61981691633 3370.969 3865.38758632115 8772.40421052631 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Terpendole;beta-PC-M6;alpha-PC-M6;Estradiol-17-phenylpropionate C20528;C20535;C20558;C14645
M423T177 0.212101144574102 0.0122557482199725 0.00216450216450216 0.0246014737616897 0.00565386624040257 1 1 1 1.02785923259071 Sc:Vv 0.182987427968256 0.138067222134756 down 9720 M423T177 423.183207717197 423.177447313035 423.184682538609 176.677 171.413 190.503 17 15 3462 5995.64914292556 42446.9332 19259.9498333334 37953.3912 14551.7064 8248.65214999999 9389.66565217391 8072.50346706225 5813.88447058823 8557.79876708984 5618.756 6299.89120833334 7769.67882352941 8559.19287109375 12407.2210810811 5619.70181818182 6550.30235294117 4953.32528571428 3746.09781250001 16661.297037037 8455.07601801554 7310.74405836022 8671.46320343018 8088.84727841332 7040.76217724028 7374.76574707031 9 4 17 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Diafenthiuron C18781
M423T193 6.26411243464194 0.00100587956918917 0.00216450216450216 0.0033238128428772 0.00565386624040257 1 1 1 1.32525094510375 Sc:Vv 0.159296250355247 1.39230244418402e-08 up 9713 M423T193 423.125059245344 423.12429251184 423.131076893859 192.649 181.909 197.129 15 15 9989 15686.9524517637 2682.84720938546 6516.90256500244 1364.84563636363 6820.30808694022 6836.42008536203 38130.0393571429 29678.8571428571 22769.79424 25605.1699655172 27836.0995833333 28935.7006296296 30409.14 22403.4382962963 6197.57007446289 4967.11787590614 4373.50634765625 3991.56427058467 2721.94683955266 4703.4534576416 55138.9776 33794.3 38886.96 71619.4383333332 48430.0515 45398.1554 [801][M]+ [M+Na]+ 400.136 76 14 104 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Catechin;Plicatic C09617;C10873
M423T263 0.0755272076169057 1.6768122467403e-05 0.00216450216450216 0.00017408297567473 0.00565386624040257 1 1 1 1.65076460537537 Sc:Vv 0.238203253978994 7.30387646770241e-08 down 9712 M423T263 423.124751119682 423.120819548458 423.125977492249 263.378 261.938 277.035 23 20 87587 259724.980758621 112122.675714286 152525.419130435 216313.968260869 248222.160260869 492674.509363636 74906.2822999999 92670.2036470588 100861.04 75216.5647058825 87015.361263158 76922.5545185185 61213.7919523809 123428.66575 15462.3604210526 23032.2031578947 21277.75 29888.4039999999 14728.0371002197 6294.72387500002 9284.01951599121 8247.89935302734 29849.4329411763 39810.7115 15029.8819549561 14615.0380290638 [800][M]+ [M+K]+ 384.167 19 18 202 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Catechin;Plicatic C09617;C10873
M423T276 0.0407362247877758 3.84661775015571e-05 0.00216450216450216 0.00030975811567521 0.00565386624040257 1 1 1 1.89105297832091 Sc:Vv 0.567929838743599 0.0411010222238792 down 9709 M423T276 423.10397933566 423.098522424251 423.107795530982 275.631 271.99 283.939 25 23 30798 98872.5108 34892.8613999999 66968.5421538461 78688.609375 73195.4154166671 86108.0877499998 116997.1244 51437.8117499999 26520.5067272728 29212.0749375 27196.49 42003.9941538462 52681.2216000001 72738.8156363635 82768.7302499999 54152.7063157897 55932.1038095238 55867.9639411763 27208.4188571428 187157.617769231 6441.76000000001 8044.26495552063 9433.26263427734 11872.6892307692 3733.61636513158 2064.84719999999 [799][M]+ [M+H]+ 422.093 15 8 624 TRUE FALSE 0 0 1 0 - - - - - - 4 tetracenomycin A2;7-O-β-D-glucosyl-7-hydroxyflavone;(-)-4'-demethyl-epipodophyllotoxin;6-O-β-D-glucosyl-6-hydroxyflavone CPD-16677;CPD-8144;CPD-18757;CPD-8143 10 Tetracenomycin;Flavonol;Flavonol;Isoflavone;4'-Demethylpodophyllotoxin;alpha-Peltatin;2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one;Flavonol;4'-Demethylepipodophyllotoxin;Macrozamin C12371;C03502;C03946;C04074;C10553;C10729;C14963;C15555;C21185;C08504
M423T31 2.98217700008675 0.00557183933076284 0.00216450216450216 0.0128396932598547 0.00565386624040257 1 1 1 1.03620130053701 Sc:Vv 0.192210539740265 0.182404644182783 up 9728 M423T31 423.359662281029 423.351557674664 423.36401972113 31.3535 26.916 42.666 14 13 2613 1101.59859611875 2459.06725 1082.05816666667 2277.02727777778 1744.05699501038 424.8418125 2265.75761538462 1963.9747952171 1484.90534902502 2508.71200648221 1511.18566963889 2423.35761102041 2392.16094117647 2153.10665011406 3771.03243243243 2010.670875 1406.33308826793 2598.67666666667 2044.85049792698 967.802812923085 5776.81136296012 7423.50831413269 7973.93425 8015.5224 4404.13470588235 7783.72222222223 [M+H]+ 422.358 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M423T322 22.2540436097919 1.41930980957848e-07 0.00216450216450216 8.28509891231297e-06 0.00565386624040257 1 1 1 1.69131533598151 Sc:Vv 0.0914472148852733 0.0762838240215072 up 9717 M423T322 423.161126816352 423.149841227311 423.162247441456 321.659 317.242 324.125 14 14 60714 4921.21915817261 5600.58782958984 7186.0318359375 3629.82220840454 4041.49099731445 2030.62405934053 68244.9249090908 66052.0097857143 70492.961076923 77650.1227666667 61525.2290909093 62449.6261666665 65845.5792857141 56143.6655000001 3695.66704559326 3956.75581054687 10915.2457142857 3632.049609375 1887.70262654622 3802.31895446777 163031.256000001 129470.404444445 135733.55878125 53560.0748840332 134517.535294117 125401.713333334 [803][M]+ [M+Na]+ 400.165 25 1 102 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M423T33 20.0828687150866 1.89265221521973e-05 0.00216450216450216 0.000187938446742722 0.00565386624040257 1 1 1 1.6407347676315 Sc:Vv 0.137005767499518 0.0134694420017475 up 9722 M423T33 423.214906671375 423.208471694432 423.216570850268 33.035 25.597 36.898 15 15 31798 2171.89780034517 2070.08647441864 2395.36171607971 1926.18621826172 2528.46580954159 3922.82609538028 11264.5206666667 13779.7106086957 14602.77 15516.9626666667 16464.591 15807.59875 14433.5253333333 11718.516 368.56 2328.57508548937 4256.63726043701 1879.34143969887 3467.41994396009 2186.73116653844 33183.2938333333 28439.79485 58658.5647058824 23804.2376 94436.841 62461.7202758621 2 3 45 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 5 Fludrocortisone;6alpha-Fluoro-17-hydroxycorticosterone;Marinobufagenin;Z-Phe-Phe-CHN2;Clivoline C08186;C15256;C20036;C02202;C10282
M423T368 0.221457683584918 0.00013607278995531 0.00216450216450216 0.000744442899722931 0.00565386624040257 1 1 1 1.21412713172228 Sc:Vv 0.0812590647265851 6.27299056027833e-09 down 9716 M423T368 423.145885685307 423.143700183513 423.147330811504 368.0335 348.181 386.094 34 25 29377 66094.2500000001 77279.6905263155 130571.265263158 43123.4668846154 33048.2777777778 56119.4525499998 59440.8926896553 52342.9905599999 55430.7701304348 57856.9909090909 51985.3669565217 45674.4991304348 58936.5963478261 54465.7992272726 23347.5082941177 15735.654375 16740.7157894737 25928.81536 20538.3642456055 24118.2813235294 30291.7430000001 40936.9310204082 19656.1592857143 16730.2386161616 18057.1104 32598.1976190476 [802][M]+ 3 6 152 TRUE FALSE 0 0 1 0 - - - - - - 1 S-adenosyl-L-methionine S-ADENOSYLMETHIONINE 3 Asperlicin;Lamiide;10-Hydroxymorroniside C21148;C11644;C11660
M423T422 4.1093986173817 0.00156205193337231 0.00216450216450216 0.00467282525838312 0.00565386624040257 1 1 1 1.2292241483601 Sc:Vv 0.0675761791585351 0.0586203354385981 up 9704 M423T422 423.052211066745 423.050467998393 423.054734901082 422.374 419.395 423.66 17 17 8683 2359.82700000002 5929.37135225184 1292.15999999999 5133.35151672363 5776.54380170037 1909.50000000001 7857.81749999998 9354.6760967742 7923.34721875 8086.60041935484 7693.89628571429 8192.0844375 7826.79081818184 7084.12000000001 7371.85881311753 10871.6774902344 7144.96641235352 4867.64352596507 6085.41385246726 7749.15345001221 26070.8194 30092.1073333333 7811.28968749999 23232.1058823529 13886.3347368421 17667.2099999999 [M+K]+ 384.088 81 1 33 TRUE FALSE 0 0 1 0 - - - - - - 1 hydroxyversicolorone CPD-10168 3 Tetracenomycin;Decaketide;1'-Hydroxyversicolorone C12366;C18709;C20503
M423T461 2218.12605083622 1.56202518743928e-07 0.00216450216450216 8.60226824668742e-06 0.00565386624040257 1 1 1 2.67916676022518 Sc:Vv 0.498447816164291 1.28454623662447e-07 up 9701 M423T461 423.007626365122 423.006071544219 423.008161958563 460.821 447.756 468.156 14 13 563754 944.505598588423 1127.057421875 1469.92076526989 1434.78693498884 564.106939142401 1237.76590576172 4124.1019047619 1096611.532 1110214.592 1015698.5688421 1008653.30911111 823673.715166667 387712.281999999 809607.642052633 2274.02114868164 1125.844056629 8171.47401646205 977.930184500558 781.245349702381 774.468935879794 2338298.7764706 2812919.3235 1656924.8 362165.131862069 1240006.26722222 1581423.66444444 [M+H]+ 421.992 54 21 973 TRUE FALSE 1 score{0.8618}adduct{(2M+Na)+}name{D-Erythrose 4-phosphate}labid{L0290} 0 1 1 D-Erythrose 4-phosphate HMDB01321 Organooxygen compounds C00279 585-18-2 122357 0 - - 0 - -
M423T480 4.09116589632909 0.00704228620904969 0.00432900432900433 0.0155954339724613 0.00981981553079373 0.972222222222222 0.846527777777778 1 1.03497429934419 Sc:Vv 0.786806679706835 0.15196989304974 up 9700 M423T480 423.00727300899 423.006590654383 423.008496326164 480.13 473.169 486.093 15 15 67469 41622.4348214286 85440.7963636365 21883.4669230769 75960.8181818182 48877.4468571428 88048.2252571428 496076.392 324930.631308096 118641.281875 183005.217326977 168358.62181939 116729.99770553 70254.7675868443 30436.3896495274 43303.9317352941 27144.4542857143 104950.306818182 38887.1656666666 23804.8195666667 57771.4057741936 76149.2041411223 372735.965000001 76679.9853063513 77752.926062266 80114.393661499 28417.7224620472 [798][M]+ [M+H]+ 421.99 120 20 1879 TRUE TRUE 1 score{0.8618}adduct{(2M+Na)+}name{D-Erythrose 4-phosphate}labid{L0290} 0 1 1 D-Erythrose 4-phosphate HMDB01321 Organooxygen compounds C00279 585-18-2 122357 0 - - 1 Ticarcillin C07139
M423T510 11.7911166051956 8.15131785647294e-07 0.00216450216450216 2.4636258107597e-05 0.00565386624040257 1 1 1 1.58997477924896 Sc:Vv 0.559554136282544 2.31031626776788e-08 up 9698 M423T510 422.956470946555 422.95348273404 422.958728592122 509.8005 502.6 514.467 24 24 31930 2297.63362500001 3027.58857142854 2697.61199999995 5279.90625 4587.71418181817 3459.04899999998 81243.9457500004 40093.6186842107 37751.796235294 31107.16 32845.3964285713 23078.9619047618 10857.6521052631 26600.6650000001 4121.88374999995 2715.60937499998 4765.77799999998 3795.41434782607 1496.766 3704.25649999998 13873.6449310345 17019.2666666667 27701.3963589743 13278.88 42296.728152174 42729.4636799998 [797][M]+ [M+H-H20]+ 439.962 90 6 207 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M424T263 0.121971071903468 1.76054842828978e-05 0.00216450216450216 0.000180139792219911 0.00565386624040257 1 1 1 1.50603813397418 Sc:Vv 0.160992751751555 8.07237220820911e-09 down 9742 M424T263 424.12874374788 424.125814142179 424.135842082059 263.393 261.938 278.613 19 17 16931 52318.9135000001 22205.9582608695 30404.7266666667 36360.1589999999 47854.9903333333 90011.1374117645 18556.9803157894 22313.3778947369 19311.6539 17643.12 18745.115 16151.7765 13542.458 22208.2325238095 10839.7440957462 9755.3248108108 11280.2248535156 15184.0501365662 15151.7137247721 5306.95822222221 5348.49274002878 3367.27550964355 8536.232421875 9706.27706666666 5533.57575265985 6430.97353846152 [800][M+1]+ 19 2 130 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Flumiclorac C10990
M424T276 0.104627446917806 0.000146741429659747 0.00216450216450216 0.000783487279068867 0.00565386624040257 1 1 1 1.59076350787932 Sc:Vv 0.306950640085858 0.0613490054888979 down 9739 M424T276 424.105793507055 424.100088422463 424.111078298558 275.706 273.944 282.669 15 15 7177 29785.43975 8164.4114285714 19081.387 18483.549 22624.4727272727 21676.3435714285 22372.29525 16725.385 9971.47307546515 10976.298 9576.35531249998 13492.6358642578 17715.238 19154.9836138557 23813.0918712616 15724.9592 17186.1554285714 17729.2034645081 4606.86249999999 21408.2267142857 7128.10087585449 4019.87438322368 2574.32826450893 7968.85911342076 1095.51944405692 5574.22306743421 [799][M+1]+ 15 1 67 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Prifinium C12814
M424T279 0.04312618561217 0.00108540956959272 0.00216450216450216 0.00353005817695756 0.00565386624040257 1 1 1 1.91058662171937 Sc:Vv 0.663060736394908 0.137901289920375 down 9733 M424T279 424.058852139194 424.053036869878 424.062010599856 279.36 277.473 281.311 14 14 7177 23671.0536956787 3757.32923076922 17466.1682406339 7757.76845454542 12086.5348333334 6208.79700000001 8077.61500000002 7065.33726315789 8383.50900268555 3741.76249999999 3297.08333333335 2836.21700000001 7475.66460000001 17410.9416503906 8250.00200000004 5708.62028571427 16419.1268571429 12184.3097922585 5924.33466131037 17001.4075 6725.27281188965 3151.03137207031 175.305919647217 5289.77503255208 362.565087890625 2297.46258075421 45 2 149 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M424T313 0.321081508379622 0.0187011647753405 0.00432900432900433 0.0351494370949764 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.1616965294214 Sc:Vv 0.394406498376808 1.71002600653328e-08 down 9736 M424T313 424.089705343711 424.077596216834 424.091732018368 313.0305 296.087 328.046 26 25 24333 91326.7939999997 63773.6220000002 64183.5326 54811.7736111111 77600.6595 59682.8818947369 87112.1831999998 69456.1551666667 51124.584 49141.4823684211 39597.9044444445 45294.3586923078 49111.5310499999 15434.9671428572 51175.47248 26924.3811176471 44464.7097333335 51952.8817073171 91408.8222941178 68586.7643999999 36544.77 23703.4970943396 3002.16583333331 33028.1508000001 5405.6 43261.5288824784 [M+H-H20]+ 441.091 36 4 130 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M424T322 8.3703229027927 3.40993486294749e-06 0.00216450216450216 6.35350304020184e-05 0.00565386624040257 1 1 1 1.40236232713944 Sc:Vv 0.143339737568434 0.142154393095802 up 9744 M424T322 424.164204255087 424.153785247846 424.16697040081 321.843 316.572 323.52 14 14 12986 1561.0366973877 2961.75921630859 3854.36372962365 2011.25170898437 3419.19973754883 1834.87735421317 13825.6124 16508.8928823529 11106.227076923 16848.906875 12249.792 16009.222173913 13552.776 15086.94 1586.99523925781 2507.39893986629 1981.238 2971.53721736028 924.710342407226 3472.79619271415 31917.1630909092 25877.6577777778 31020.3088 22319.2225811298 37026.2616428572 32835.345882353 [803][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 Oplophorus;Moxifloxacin;E-4031;Astringin;Trichocarpin C15037;C07663;C13776;C10245;C10835
M424T33 9.20469514007221 3.10274555599703e-06 0.00216450216450216 5.93154138241579e-05 0.00565386624040257 1 1 1 1.51033605543738 Sc:Vv 0.1752865277679 0.165152100291667 up 9747 M424T33 424.218506330797 424.213521410534 424.225269508046 33.0835 31.122 42.17 16 16 8943 2250.56609017508 1669.71827083164 1438.33846153846 1094.864 1433.49329395294 2833.50598362514 5246.4321 3728.361 6881.15314285714 5505.91944444445 5961.065 5230.8855 5347.74551724138 4755.66 4107.78338699341 4054.43037196568 3621.10999961126 664.388 5155.94922801426 1941.6889260032 11416.5965666667 14529.3742647059 21763.59172 14958.6918097409 31072.1751724138 22183.0583333333 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Actinonin C12056
M424T494 0.186221626208232 0.000952542122371947 0.00216450216450216 0.00319516055141997 0.00565386624040257 1 1 1 1.25764744941859 Sc:Vv 0.303355461176825 0.0544280037323642 down 9737 M424T494 424.101372294849 424.098994348901 424.102700084508 494.021 488.167 497.477 25 25 5956 14166.7684210526 8492.62333333331 6986.88817647058 19016.2402105264 19968.8039714286 14536.8980625 15068.3918823529 11255.1706666667 11582.9931538461 10331.264375 8503.57999999997 5726.71800000001 6197.2010666667 8449.03111111111 7895.02361538464 12837.658 12685.7157894737 17212.092631579 12785.6946315789 12301.8224736842 6399.75110526315 4721.42357142859 1125.02727272727 6126.14053333332 1678.52219525506 1812.83986363637 [805][M]+ [M+CH3COO+2H]+ 363.079 144 2 349 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Salbostatin;Prifinium C21211;C12814
M424T509 5.70606984128759 2.22061844882456e-07 0.00216450216450216 1.0590112301832e-05 0.00565386624040257 1 1 1 1.24493850056822 Sc:Vv 0.213656346951464 0.110959924025077 up 9730 M424T509 423.960869982609 423.954553220963 423.963627663327 508.577 496.729 512.856 15 15 2734 937.618867874146 1637.60352725074 947.077838400136 976.443931070964 1270.68711140951 1153.34375 8623.12214285719 11567.1005882354 8860.83531250005 10822.7084210526 8805.37399999998 7691.60228571429 6553.6775 5924.98560000003 519.336125000001 2128.86025840358 2162.37079196506 1632.49320983887 1326.40952682495 1742.77877807617 6031.02414999999 6733.87619047619 6005.69538461539 5496.27104081633 7263.4794 7363.39933333332 [797][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M425T315 0.168502954679728 0.00297930884142688 0.00216450216450216 0.00777357613152592 0.00565386624040257 1 1 1 1.49480770875762 Sc:Vv 0.61768028125878 0.0771816311454541 down 9753 M425T315 425.059482566704 425.0588173552 425.06086094959 315.438 305.145 320.935 26 21 225945 782970.83945946 643082.699999999 721336.012121211 670001.147777778 745830.037647061 627205.719675677 671979.304421053 572152.181894739 322219.604 199968.261111112 199310.849090909 325885.515789474 272525.166842105 36309.762 342005.776000001 375914.190399999 604794.090499999 437029.667789472 322311.16088889 378776.374117647 27334.073 60733.0572991622 40227.2045737819 196760.293926663 31804.0890470806 61363.9889373779 36 21 831 TRUE FALSE 0 0 1 0 - - - - - - 1 versicolorone CPD-10169 0 - -
M425T32 3.39942580602397 0.0033717679729162 0.00216450216450216 0.00857249864454138 0.00565386624040257 1 1 1 1.16476955796216 Sc:Vv 0.666300881265789 1.66534934140272e-07 up 9766 M425T32 425.156206583977 425.14990087278 425.160397620675 32.396 30.532 42.563 15 15 4683 2568.6464375 1507.72145952497 3881.5195573171 3803.34015350342 1760.86633931036 3497.52866888046 5016.78279069768 4536.1072 2319.8625 10920.42234 16583.6452649689 3432.416 8277.9776122449 5849.48529411765 7528.63984206627 3159.70311164856 4298.42229366302 3330.44225967407 3886.12922787666 1449.73230769231 16358.2666666667 14882.6778947368 15200.0625 16312.944375 12148.3705882353 15115.1995555556 [M+H]+ 424.152 2 10 51 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M425T33_1 23.4724821724632 3.37617195230939e-07 0.00216450216450216 1.32024156140973e-05 0.00565386624040257 1 1 1 1.81279793318041 Sc:Vv 0.299117704424476 2.65957676095201e-08 up 9768 M425T33_1 425.193845008483 425.192208085358 425.199974443043 33.189 28.861 39.29 19 14 13415 631.691327948319 1114.46560377233 669.303397352045 1333.68197431062 624.629323747423 1187.11334188361 10595.8107692308 13888.8810322581 9552.80447058824 7314.303125 6439.2762 10406.4888888889 8253.98 14909.7227142857 4342.80621404233 1450.46230354309 1426.67908630371 2550.17303705215 1894.37475334971 548.23283868087 22612.3570588235 18725.536 36868.557037037 69553.7733333333 50245.05525 49269.9613888889 [M+H]+ 424.189 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sophoraflavanone G CPD-9441 3 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol;Bisphenol;Sophoraflavanone C15161;C15209;C18053
M426T198 3.34591027460465 0.000701756415287398 0.00216450216450216 0.00253006751748971 0.00565386624040257 1 1 1 1.01194790782249 Sc:Vv 0.489582858883951 0.208567327609044 up 9790 M426T198 426.200432733754 426.197176272243 426.203535882985 198.035 191.857 202.239 15 15 2993 3616.8492787679 1870.67055922288 2572.45553471492 1012.05128571429 1244.10371428571 3687.47352294922 2212.6485 1462.34846153846 3878.79545454545 3320.40000000001 4354.45818446233 7042.73692499999 7223.66647058823 5759.48084931507 1162.16528571429 3225.535 3052.30639393939 1678.95600426715 1659.75631578947 2704.52760696411 15422.395942029 14222.2200819672 7420.72472851093 7601.270652771 13214.1346985953 12430.8685455322 116 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Bleekerine;Beclomethasone C09046;C06842
M426T31 36.251618013421 5.57508692753788e-06 0.00216450216450216 8.63796412892585e-05 0.00565386624040257 1 1 1 1.97621385790123 Sc:Vv 0.236214315362522 1.10404091179353e-08 up 9791 M426T31 426.197003975422 426.193807844919 426.200905351594 31.166 29.184 38.874 15 13 4485 427.155670166016 413.290580749512 461.804461542765 609.082612257737 313.865522824801 327.104401221642 3934.69882352941 3201.58269230769 3119.47823076923 4079.87366666666 4413.6 3226.02777777778 4016.79715384616 1781.65 858.319280862808 583.142141488882 960.029634328989 1301.58727536883 904.929748388437 577.718950124887 8603.11222222222 11078.8512125015 10702.382 21769.0187 17385.4713043478 17232.7155 [M-2H+3K]+ 311.32 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M426T312 0.225602485899275 0.00597921261216245 0.00216450216450216 0.0136008908940871 0.00565386624040257 1 1 1 1.30535026492318 Sc:Vv 0.561922373848731 0.08106695027719 down 9783 M426T312 426.061528518491 426.051943571345 426.06469138796 312.371 295.4 320.935 36 21 38565 100001.508333333 107238.663529412 78451.5030588235 124932.9325 130274.6625 129687.159333333 117689.621111111 94503.7426666667 85422.1412407407 34896.1095 32802.5696842105 58191.2002608696 47719.6482222221 15511.1419534884 61507.9932631579 62635.8959999998 97519.5633684212 72898.137352941 55635.8582352942 69486.9500000003 5157.90788235293 21462.258111251 17352.9763305664 53397.7019704183 14053.0852310181 26216.9373168945 [M+K]+ 387.1 38 2 118 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Pyraclostrobin C18561
M427T262 6.41219312334152 0.000146733035808225 0.00216450216450216 0.000783487279068867 0.00565386624040257 1 1 1 1.38239871036954 Sc:Vv 0.551594978796421 0.0711752663037417 up 9816 M427T262 427.190640594714 427.18300419004 427.196268139337 261.661 252.005 279.697 19 17 2875 4639.83344044405 4756.23952708525 3976.39233970642 5744.83489990234 2163.37454545455 7258.20973968506 6820.77270588235 6691.75307142858 6146.35544720818 3529.38369230768 8099.48125203451 17489.157 5329.32654545457 7176.37336282169 4969.23068181817 5578.99462499999 13107.0286666667 3657.55 3522.70542105263 4722.58681353401 4244.01 13887.2578125 15172.5823529412 6528.87789473685 12020.709 8886.52799999999 [M+Na]+ 404.197 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M427T319 5.25845298242454 0.00673821863102858 0.0151515151515152 0.0150267899174892 0.0286669397548059 0.916666666666667 0.707638888888889 1 1.12184301811527 Sc:Vv 0.34838278811091 0.08491940976164 up 9809 M427T319 427.131863562156 427.122868018225 427.135915291044 319.473 303.961 323.775 28 25 29077 19923.1626315789 24326.4410526315 17493.3 20828.0623404255 70782.2953219944 37061.6414680851 61589.7783157893 67466.4052941178 46894.3986969696 58306.1266666669 59019.709090909 55773.6266666667 44084.4119999999 10206.6205 41130.0913043478 29091.7101875 84086.1877777778 27969.6234375 9163.47599999997 38727.9078947369 127830.099047619 25159.6273333333 83476.8352941177 30446.8783636363 139916.362542857 72003.5130434784 [812][M]+ [M+K]+ 388.171 25 6 187 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Nicarbazin;1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole;DU-6859 C18389;C04811;C11248
M427T32_1 5.60049463679626 0.00653986504873318 0.025974025974026 0.0146539343201746 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.17990285212583 Sc:Vv 0.369901499667933 0.0672302430534824 up 9818 M427T32_1 427.262004489644 427.257428219562 427.26695663655 32.467 30.444 44.66 21 20 14511 3214.61785714285 1609.149375 3427.623125 2201.536 3262.84363636364 4306.34571576118 11223.5173170732 5232.552 4354.266 3858.1035 5142.852 5909.813 6891.63852631579 8297.52277777778 8842.91900698344 5798.87691736221 1992.06 6736.04897260666 7508.96992111206 3949.1521897316 36517.841 41408.1662 29604.5510588235 4060.144 19065.645 37209.1133333333 [M+H-2H2O]+ 462.278 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M427T34 6.40715799806083 0.00968570605731232 0.00432900432900433 0.0202588233616476 0.00981981553079373 0.972222222222222 0.846527777777778 1 1.12868041475806 Sc:Vv 0.344037294590405 0.224981868089978 up 9819 M427T34 427.319320875961 427.310975300598 427.32344578848 33.8185 31.822 37.46 20 20 11682 2172.8637 2131.6195 2021.216625 2347.47692307692 2024.07666666666 5194.46177142857 3283.04571428571 5779.26426448822 3584.77992335233 2772.26727272727 4368.79956970215 2907.47875 2319.2634 2088.048 3350.81076923077 2227.92625 2834 3747.10307692308 3767.21714285714 3256.51924705505 4604.08153846154 5983.84396551724 28264.7329601712 5402.88317647059 7987.60727272727 37483.2014685737 [811][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M427T371 0.216485277971656 0.00348083436670497 0.00432900432900433 0.00881037021514539 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.26364907351867 Sc:Vv 0.221997587034269 0.212747164475939 down 9802 M427T371 427.021372437005 427.018645545551 427.028668657684 370.8885 349.421 377.634 26 25 2392 20715.9971481482 15717.63125 6654.26299999999 16557.1586896552 23099.1203928572 17932.6363708496 8479.62720000001 8171.67978947365 5481.99539999997 11774.7218333333 8308.50000000001 9424.43999999999 8044.57824999999 10586.4933333333 5679.88200000002 7365.53727272727 15626.2981818182 6911.45494871795 10527.57 8101.22111111111 10605.21796875 4567.08136363637 4786.18128571428 809.873399999998 7341.57511538463 4770.94749999998 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M427T407 0.22728280757722 0.00452966986781247 0.00216450216450216 0.0108750926354648 0.00565386624040257 1 1 1 1.02218064072382 Sc:Vv 0.505339354777691 0.256588283546987 down 9798 M427T407 426.941712027144 426.936739860913 426.943118137411 406.554 404.166 408.842 13 13 1674 1680.64000000001 773.256 823.659488254123 2636.73733333334 3934.05960000002 5903.54545454545 568.397999999999 853.458760579427 1040.75626627604 1405.93973795573 639.89252726237 2049.11000000001 2119.69999999998 0 3876 2814.17400000001 3536.58647058824 3918.76916666664 4633.49000000001 2055.93750000001 0 0 478.632080078125 0 0 0 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M427T480 5.55629788229635 0.00720626039488673 0.00216450216450216 0.0159016523015547 0.00565386624040257 1 1 1 1.03495378737891 Sc:Vv 0.602167031667013 6.73707811654458e-09 up 9796 M427T480 426.5042033325 426.50108383014 426.505536370572 479.92 468.436 501.563 26 19 8864 922.616523742676 1459.78307142858 158.727938842773 4091.64039999998 1665.28 4340.57 66552.2435714286 53578.2543333335 36715.8127368421 30806.8817142858 27617.9108181818 34631.4748235294 90090.6385263157 5322.8158496675 1540.65536499023 329.27442467731 1192.67447060033 1607.94666666667 509.228571428571 3046.25900000001 22339.7486956522 24123.3180999999 20882.9669047619 23725.7551428571 11236.7672 6854.52593994141 [810][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M428T319 4.38698105150858 0.00228883439373932 0.00432900432900433 0.00634366477302998 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.10219080643702 Sc:Vv 0.356461893965081 0.133516029015041 up 9829 M428T319 428.135123863005 428.127380873209 428.140035667998 318.939 300.803 323.775 25 23 7923 30272.3186683655 7039.6235 5348.26615384617 3153.30814285715 7248.05133333332 6118.47500000002 17940.5336250001 24285.912 26693.8057142857 14869.4 19316.906 25516.1888888888 20392.904 5385.55818181816 11367.5884 11310.7575652174 19201.6144444445 23733.8002522786 1449.72800000001 14809.5057666666 31203.2198 13128.186375 21735.9734117647 21768.7010904948 35604.6847777778 30660.1 [812][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 methyl aklanonate CPD-15729 5 Balofloxacin;Methyl;Aklaviketone;Nicosulfuron;Spirodiclofen C13906;C12422;C12423;C10949;C18553
M428T32 5.29825887787575 0.00263789405924491 0.00865800865800866 0.00706884154138626 0.0176845392272772 0.944444444444444 0.75 1 1.18636253309367 Sc:Vv 0.214509466757614 0.215677288635009 up 9833 M428T32 428.263720355895 428.255776482521 428.26676377227 32.098 30.444 44.66 16 15 6046 1327.32148297628 2237.94117647059 1373.45 1736.30657043457 920.970207850138 1172.53641255697 3696.322 1617.02033333333 2373.2562 2791.68086956522 2676.45142857143 2684.5906 2332.8 2561.94666666666 1514 2703.71601104736 1834.56129894257 1931.38021297455 2252.29346809387 1051.04005336761 12224.9342666667 20203.7542857143 7213.947 2248.88957142857 6643.06991259257 14725.4213333333 [M+K]+ 389.301 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M428T474 34.2587843208264 7.936759267506e-06 0.00216450216450216 0.000107078354925069 0.00565386624040257 1 1 1 1.72896780680871 Sc:Vv 0.0543154828992937 0.0286506248967989 up 9831 M428T474 428.211587842018 428.210248668358 428.212493524 473.9355 467.349 485.991 18 15 32051 3597.55355834961 1771.61249999999 3524.00135040283 4522.142578125 3112.22895304362 3608.37809244792 54289.8330000001 54963.5988571428 49039.5848571427 54084.3136363637 50357.7142857143 47766.7923157894 46328.8706 48063.5115789475 1526.74932861328 1635.25227864583 3070.22564536647 1802.38842773438 1335.74471724661 2143.88928222656 111737.491111111 49684.3345862068 71638.0860000002 179213.530090909 283122.205106383 161400.69364 [815][M]+ 115 7 294 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Oseltamivir C08093
M429T164 3.52609825798667 0.000448590159050309 0.00216450216450216 0.00178842811120871 0.00565386624040257 1 1 1 1.08358207965983 Sc:Vv 0.147758247439475 0.130550599256343 up 9855 M429T164 429.171858407596 429.16306327405 429.176008518224 164.084 154.994 181.712 15 14 10936 10451.3100967407 7874.10023909349 9884.97666666665 4085.8832 4295.08142857143 3557.58846153845 17571.7868888889 15547.8995 18900.5791309063 20249.2112367049 13650.7587096774 19229.9957093459 21814.4295800527 18295.6128094991 21405.5244333333 5572.12375862069 5333.6 6655.00106249999 6922.90902832031 22297.4107105263 31141.7106170654 24625.7121582031 55706.6456956522 24167.2626612737 29783.2232727273 40013.6159487179 27 3 132 TRUE FALSE 1 score{0.8268}adduct{(2M+Na)+}name{Indole-3-butyric acid}labid{n00794} 0 1 1 Indole-3-butyric acid HMDB02096 Organoheterocyclic compounds C11284 133-32-4 8617 1 furcatin CPD-14703 2 Furcatin;Altanserin C10458;C11734
M429T243 0.257753196386272 7.30704384197386e-05 0.00216450216450216 0.000471637264681812 0.00565386624040257 1 1 1 1.08071458683464 Sc:Vv 0.44702635827051 0.108512283473542 down 9859 M429T243 429.208664040873 429.203555231511 429.210082095202 242.9555 237.993 264.551 26 24 3356 14432.4202702703 22052.381245283 23771.9577857143 15805.4054 16107.6697297297 20395.5985365854 10751.58 24786.3152727273 20739.7278837209 21335.214 10974.2182941177 5506.29750000001 12203.5071666667 23568.9472623258 19528.4355483871 16011.24584 34376.7217631579 16158.8419361702 9173.85075 25465.913744186 14974.05 18541.7227083334 10584.3276923077 29448.1824183609 12777.4028571429 32926.0389818182 62 5 67 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Flurogestone C15432
M429T282 0.175363501253951 1.21319697432853e-05 0.00216450216450216 0.000140527653469758 0.00565386624040257 1 1 1 1.3017012274903 Sc:Vv 0.243869322650975 0.22074181182135 down 9852 M429T282 429.136524167836 429.125952737146 429.138165675733 282.3215 275.693 287.597 14 14 11278 45652.3051500001 24358.6288888888 41486.1111111112 18523.2097 19374.3460909091 17576.832 25015.375 19888.4187447684 11621.5717647059 24902.154757413 21559.9526091076 13481.178027027 18875.4924538352 21001.2293904622 24186.0415161133 23869.8536254883 34275.11915625 16118.6151428572 6271.09957894737 27130.3294736843 11486.9792800177 6509.385 4663.82088881272 8831.34576923076 5150.92723846436 6912.62575276693 126 6 336 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Ipolamiide;10-Hydroxyloganin;Morroniside;Compound;L-Alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioate C09784;C11659;C17000;C06492;C20925
M429T32 18.2420695948758 2.35859963751332e-07 0.00216450216450216 1.09557349582588e-05 0.00565386624040257 1 1 1 1.73188777553133 Sc:Vv 0.188760533763222 0.182977049188192 up 9857 M429T32 429.189731154774 429.187376771668 429.19532066414 31.875 30.444 41.913 17 17 19751 2201.23235294118 560.306351116725 1940.9 1042.22997093201 1393.90659107881 1025.0594329834 9472.77381818182 15856.4140740741 12983.376 17548.10864 12785.7 13325.1171428571 13943.8384615385 16282.3635333333 3552.6295 2430.5612487793 2493.79088878632 1330.90278625488 1512.53356933594 2051.8155263265 41627.5006486486 51851.9145454545 33433.4475 16476.4859259259 36620.7836842105 36731.5957894737 [M+H-2H2O]+ 464.207 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 16-Glucuronide-estriol;16alpha,17beta-Estriol;16alpha,17beta-Estriol;Renillafoulin C05504;C11288;C11346;C16859
M429T371 0.27479486203956 2.5513687074784e-05 0.00216450216450216 0.000229506058866286 0.00565386624040257 1 1 1 1.10723030375554 Sc:Vv 0.352547782409581 0.1252068821532 down 9843 M429T371 429.057003307742 429.055465563987 429.06462845268 371.0655 368.832 386.635 24 21 8544 50947.6521739131 27133.2195652173 50351.4317142858 28704.0463333334 59454.0262235294 37395.6138 20798.8996285715 11135.9321666667 10933.5373125 9483.1157894737 18162.3942857143 26237.1033653846 21680.6678378378 17891.6587437221 57946.0933333333 24320.1732631579 41559.9399642857 46957.1900000002 27891.7549615384 39916.2266444444 9879.3680487805 7873.49640000002 13079.7085364205 10746.6688822428 15358.4711042132 14464.8182863508 [814][M+1]+ 3 4 195 TRUE TRUE 0 0 1 0 - - - - - - 1 2'-hydroxy 3,6,7,4'-tetramethylquercetagetin CPD-14861 1 Turgorin C10837
M429T474 8.54527522105442 1.96181760425711e-06 0.00216450216450216 4.35336215836402e-05 0.00565386624040257 1 1 1 1.47437840437014 Sc:Vv 0.171236235996031 2.90875737326132e-08 up 9862 M429T474 429.214572880271 429.21159632833 429.215443092023 474.449 471.64 486.681 16 14 5936 3700.16058654785 4818.6415608724 2994.6063406808 4934.56689453125 2767.23152160645 1972.94497680664 11124.377 11605.0352 11131.1571 13223.4375 14542.5419512195 10360.431625 8322.17142857144 9919.65578947369 2331.93271706321 2830.541015625 2343.3629196167 2232.19216086648 1424.32853190104 2279.4737590443 31050.2894848485 12118.6480344827 20455.8545454545 33123.6465 23066.7641176471 41288.3109193549 [815][M+1]+ 115 1 34 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 12alpha,13alpha-Dihydroxyfumitremorgin;Fluvastatin C20605;C07014
M429T479_1 15.9721645414263 8.34617124281901e-06 0.00216450216450216 0.000111127899549064 0.00565386624040257 1 1 1 1.51853278464356 Sc:Vv 0.3456787580185 7.9941991248151e-09 up 9839 M429T479_1 428.99914779492 428.997977256109 429.000701230704 478.6345 474.206 491.777 26 25 162271 75043.7484848484 20077.5909090909 28816.2589117647 91859.6079130434 82602.8595333332 113167.865517241 724705.635999999 628942.610227272 717953.379000001 764627.306583332 748942.23130435 1041654.01821429 1182565.79127272 303753.124142856 107899.575481482 26402.4 27916.9485632324 81736.8500000001 43352.9016666667 68519.7270967743 1941777.97702778 2012553.1068125 705395.140125 890469.501750001 546803.533333333 1045546.03819355 [817][M]2+ 120 18 283 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M429T479_2 54.3296399691423 0.000604544002678052 0.00216450216450216 0.00226285381709196 0.00565386624040257 1 1 1 1.8801265452997 Sc:Vv 0.465088122840542 2.93556932192849e-09 up 9868 M429T479_2 429.499973823641 429.497930809203 429.503109232939 479.0075 473.575 504.719 26 22 44888 1450.96333333333 256.749951171875 149.542692565918 6289.51297297297 4325.408 7485.04166666667 78929.4220000002 104812.621772727 118339.746428571 127794.9322 124707.622857143 188919.631034483 221303.713125 38185.2254117647 4499.83333333333 176.157703746449 160.55953176398 4305.91280000001 1070.2608 3597.81642857144 340482.2322 370116.106655172 108823.687714286 131986.673052631 75001.408095238 133556.833666667 [817][M+1]2+ 120 14 368 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M429T510 6.2876334064001 2.51216177301133e-05 0.00216450216450216 0.000226672954453524 0.00565386624040257 1 1 1 1.14395550851933 Sc:Vv 0.486575333372289 0.0702875074537545 up 9836 M429T510 428.954924475451 428.953910097831 428.956352562596 509.678 499.674 514.467 27 26 94344 17637.7707142857 34438.4961428571 14074.1309333333 37124.5269333333 22413.1796000001 24790.7 588842.778545457 322816.575136364 280828.797857143 240791.946666667 232404.731999999 295957.994047619 372599.132000001 54300.3999999997 25047.9195999999 25358.4616666666 47721.4207435897 16923.2307692307 10401.5853333333 33572.289263158 409688.716124999 308681.251714286 118493.337947368 116059.711764706 73281.1681904765 78749.5469999998 [816][M]+ [M+H-H20]+ 445.954 90 8 185 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chlorfenapyr C18455
M429T512 10.1037470401548 0.000116110246470098 0.00216450216450216 0.000657883454336838 0.00565386624040257 1 1 1 1.29347553335726 Sc:Vv 0.259885250712937 0.0374502707270379 up 9842 M429T512 429.05031353335 429.046625449886 429.052061747753 511.6815 509.678 514.467 18 18 59215 6156.13349999995 8895.06900000001 15347.417755127 16429.8552 10230.3915 13053.9386666666 13180.4033684211 10802.8968421052 11141.9068235295 9540.05625000001 9067.19785714282 9692.98037931036 8134.50919999996 4283.30058823528 1721.43542857142 2914.39085714285 13828.58 18285.9730747768 3158.61714285714 5625.6561333333 234470.69939716 175829.086679312 127534.03698261 60436.6138000488 74400.3710501535 22596.5938648897 [M+K]+ 390.092 6 3 283 TRUE TRUE 0 0 1 0 - - - - - - 1 2'-hydroxy 3,6,7,4'-tetramethylquercetagetin CPD-14861 0 - -
M430T275_1 0.0752842795861989 0.000576513955593881 0.00216450216450216 0.00218436177116251 0.00565386624040257 1 1 1 1.58443123218601 Sc:Vv 0.565271128385613 0.181494257902888 down 9870 M430T275_1 429.593499564798 429.589924868679 429.596734236918 274.575 262.844 284.569 15 14 11137 42406.7951999999 5293.80514285718 26702.6584074074 3235.30681355794 17160.0409285714 5566.45486450195 10477.96 9903.30490909091 3379.69940000001 4040.90390846946 2791.24057515462 9181.41244444445 6638.356125 1737.52130959251 9627.78350000001 3530.25514285711 7655.03999999997 6296.27999999999 1419.65377807617 22220.544625 1074.22708129883 445.0341796875 401.784942626953 1328.6997014826 0 1022.57926940918 15 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M430T275_2 0.14403731963713 0.000658840317808081 0.00216450216450216 0.00241006537958565 0.00565386624040257 1 1 1 1.42516284653729 Sc:Vv 0.33119964315754 0.180331442582119 down 9879 M430T275_2 430.091208289565 430.08807052479 430.095665944606 275.269 264.515 284.569 21 18 8544 10853.05 11053.3276923077 23134.2967941176 11098.4030526316 25363.6858181819 22631.3505882352 15548.4673076924 16459.7181702128 6882.91333333333 9605.89077777781 6521.34449999998 8764.67016129032 9974.502 10101.7186737061 15011.3025648329 10485.4368 14817.2303157895 10166.018 4014.32288888887 37865.1551904761 6478.9424472385 6621.01551818848 1471.19846888951 8480.593579379 1094.98556518555 4785.28428955078 15 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 S-Succinylglutathione;Glycoperine C03174;C10686
M430T313 0.112447880336964 0.00229248676721963 0.00865800865800866 0.00634929727260333 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.40450832279722 Sc:Vv 0.515384389160598 1.31255120620609e-08 down 9869 M430T313 429.576583874927 429.574365145069 429.579584867955 312.966 310.414 315.926 18 18 30766 62183.8607368422 33249.1184705883 107775.083333333 6166.97485714286 32222.8421052632 22477.98 31210.374625 26019.1576666667 19297.46 14365.134 12153.1022222223 15172.3850666666 10790.4918333333 3375.21190534319 10174.8901052632 8051.81758333331 11493.4223870968 4392.67142857141 5828.30876277043 13279.1566153846 6203.53088378906 2415.51612200056 712.536457606724 4402.61516629733 1867.30596487863 4210.75811157227 [M+Na]+ 406.581 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M430T316_1 0.270708821373937 0.000360471798031212 0.00216450216450216 0.00152065551828237 0.00565386624040257 1 1 1 1.12310668363454 Sc:Vv 0.267880831892805 0.247846175739775 down 9877 M430T316_1 430.073013846749 430.062501955362 430.077052227141 316.417 309.185 321.485 17 17 11023 47678.9905975342 30490.76745 66987.8930487382 18121.4725 42334.4823455811 29136.623875 31626.3234736842 13121.64125 27828.5415517242 27241.9686453683 18115.5172413793 25191.7213913043 19954.00625 18194.0640731708 20160.5998666667 13554.4438461538 21299.7906249999 29524.1691894531 23185.1003064607 31784.0476867676 24633.9698666666 8767.5908 6273.50565625 9203.51764705883 11678.4848114014 16015.6777227493 [818][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Imazosulfuron C18443
M430T32 14.5289241422851 0.000158802025265827 0.00216450216450216 0.000829424882741152 0.00565386624040257 1 1 1 1.63016496057774 Sc:Vv 0.126665985372455 0.126352285425772 up 9883 M430T32 430.191644387697 430.18902540791 430.195566892064 31.73 30.444 45.05 15 13 6539 88.2062628609794 622.142420450846 748.366760373116 489.707018034799 996.368186363807 656.112878417969 3679.23428571428 5306.08745727539 4552.92923076923 4974.248 5042.27111111111 4828.44555555556 4012.360625 4958.59777777778 2256.17899060249 782.123294321696 887.199593098958 896.653529230754 396.138826234 404.222950108846 12076.47375 15815.1730526316 12186.7597058824 3617.215875 8120.17266666667 19376.9951142857 [M+NH4]+ 412.154 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 4'-hydroxy-rot-2'-enonate;5'-hydroxy-rot-2'-enonate;dalcochinin CPD-9535;CPD-9536;CPD-9711 0 - -
M430T371 6.86518424240175 0.00504849285123838 0.0411255411255411 0.0118496966364563 0.0676525796856005 0.861111111111111 0.5 1 1.04761115501507 Sc:Vv 0.130112631496172 0.0118418960559371 up 9876 M430T371 430.050110533034 430.048842671466 430.059229640986 370.964 367.977 377.634 20 19 66238 16445.667917352 5106.3312 16922.244190979 12541.7028671265 14377.8413848877 15820.7145247026 108702.022736842 122730.5415 147285.05745 149961.466666666 142822.915789473 126873.388888889 144173.805105263 151910.743333333 11934.8870967742 9048.12813004203 10993.1776 14458.122 6498.67299397787 8538.26083999999 132031.046833333 84348.1515789474 174045.804210526 17944.8184615385 233774.076315789 188234.663684211 [814][M+2]+ 3 13 63 TRUE FALSE 0 0 1 0 - - - - - - 1 dIDP CPD0-2231 2 dIDP;Pyraflufen-ethyl C01344;C18554
M430T477 143.046402680151 4.04997328559878e-05 0.00216450216450216 0.000321509357993146 0.00565386624040257 1 1 1 2.09058423061942 Sc:Vv 0.484571663363014 2.92685470622594e-09 up 9891 M430T477 430.499663339676 430.498746389604 430.50616453317 477.107 474.206 491.327 20 19 22400 551.622808837891 138.199591064453 87.5199096679687 1296.13957142857 1946.01257324219 1299.779 45869.07890625 61567.865904762 72083.3502857141 74460.5489473684 77555.5500000001 120574.794705882 137594.821375 24535.1529375001 3391.25 51.8820634321733 208.725084806743 1635.94636363637 644.914285714286 1074.17869059245 220330.574 238444.843482758 64830.382857143 97175.3889047619 43493.0747368422 86380.0119000001 [817][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M430T480 19.4685579942034 2.54004084503214e-06 0.00216450216450216 5.23504748448928e-05 0.00565386624040257 1 1 1 1.59285365135008 Sc:Vv 0.365430227387528 0.0593185554206362 up 9874 M430T480 430.000882537448 429.999029926917 430.003086017361 479.7515 474.206 493.355 30 26 83359 23405.1739444444 8933.28799999997 13273.4519210527 33229.0247619048 32505.84848 52201.90548 318298.434368421 314259.130956522 405921.599999999 341990.249000001 365495.350434784 518789.627857144 593138.664782607 144806.875821429 39748.5677727274 12955.0709090909 23443.4249032258 35406.6222222222 18577.4151538462 21829.3531578947 978463.155771428 1022266.217875 347647.986625 419628.741681818 242008.626818182 454621.724999999 [817][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M430T509 4.81274314162696 0.000392335155866004 0.00216450216450216 0.00161798250328322 0.00565386624040257 1 1 1 1.05085550623359 Sc:Vv 0.454706935147111 0.0352180461186399 up 9871 M430T509 429.958385535519 429.956467674336 429.960759792912 509.325 504.335 514.375 25 25 16746 2381.40255555558 6271.61428571421 2545.41666666664 7052.94 6606.38154500326 5831.22500000002 85870.2300000003 47179.8640000001 44259.6488421054 36903.8700000001 32799.2774736841 47509.0811111109 54055.3183333334 10875.6946666666 4940.47925000001 4043.43399999998 12019.9464999999 3698.71266666669 2337.47149999996 7662.32999999997 63257.6973333334 53096.2883571428 20412.4165499999 29243.0486206897 11076.6873 11672.0263636364 [816][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M431T159_1 0.221074064970002 0.00932438773553908 0.00216450216450216 0.0196257154486911 0.00565386624040257 1 1 1 1.25040145890111 Sc:Vv 0.668887515378392 0.274863506093864 down 9909 M431T159_1 431.127103201463 431.122648896782 431.132990593854 159.4125 145.491 169.007 14 14 2734 5229.8 6366.69965303861 7039.56842832212 7116.95404052734 4516.48395238096 11541.0946435928 15257.8695652174 15660.3612457275 4247.14090909091 2488.01666666667 3071.008 3197.84555555556 11296.0715 10861.1462608696 8102.27307128906 5161.68250000001 7745.93176932957 7061.3419524162 16224.4779666667 7788.41904518821 1028.23990909091 15074.4115632375 9411.16322072347 8658.5604 11434.4337222222 21746.9201860465 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 N-Ethylmaleimide-S-glutathione;Sparfloxacin C11370;C07662
M431T30 223.32346340972 2.99720060493881e-06 0.00216450216450216 5.80528624584278e-05 0.00565386624040257 1 1 1 2.29737165410533 Sc:Vv 0.0402686303258142 0.0250781539982198 up 9919 M431T30 431.205320430031 431.202398335079 431.208228649416 29.9615 28.261 48.391 18 17 156785 1472.78727272727 970.96775 710.266996026039 239.597630092076 1330.32279586792 980.502593994141 50648.3 45401.7429230769 46403.2935 46550.2432 45388.9489473684 43437.0985714286 45531.0792857143 46924.536 2942.09376311302 2986.8 1280.75819206238 1543.2877166748 1396.93434170314 844.787377929688 49886.97 92387.9800666666 550747.804526316 188415.72 429687.156315789 379800.331578947 1 5 551 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Athamantin;Cascarillin;Nigakilactone C09123;C09071;C17031
M431T305 0.206124751861656 0.00184075492320274 0.00216450216450216 0.00532785712262301 0.00565386624040257 1 1 1 1.07670969343512 Sc:Vv 0.358394285965372 0.170562049712391 down 9908 M431T305 431.124734119853 431.120757650528 431.132990875845 304.901 300.174 321.365 28 24 54424 40455.153490566 84805.9616666665 28938.8107317073 115499.807230769 74517.54 131439.148888889 55542.0007999999 44861.3361724139 28182.9702285714 25727.2234888889 32197.57942 16115.4559999999 27566.7770462036 28975.7230952381 15567.4664627878 10478.82625 39811.352388889 31054.7520000001 30161.0787499999 4199.43692307693 19952.3555 25846.8595 22610.6904545455 36615.797826087 26641.51515 25655.908125 [M+H-2H2O]+ 466.142 50 3 322 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M431T319_1 0.0334868654227476 0.000169696928172582 0.00216450216450216 0.000870474164277946 0.00565386624040257 1 1 1 1.76207541882541 Sc:Vv 0.575552173261089 1.54308435324125e-08 down 9906 M431T319_1 431.098373513979 431.09059553274 431.104506633431 319.4395 310.655 322.87 14 14 19861 28632.3110865543 2872.20181818181 29943.3327134076 15978.6397976345 27681.2041422526 23883.8592336554 19927.2495789473 26087.5537222222 18312.5994146341 10744.14 4548.31200000001 2719.62959999998 23380.0370434782 27138.0953436957 29439.4823125 21990.5735625 40607.3751915826 26894.406875 7232.53859999999 79286.6879999999 25744.5844251845 23776.5495808919 8698.47999999999 29134.2433435777 9128.18035888672 13491.8210834704 [821][M]2+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M431T33 19.4541993959106 2.37709089766801e-06 0.00216450216450216 4.98079997641619e-05 0.00565386624040257 1 1 1 1.77174063641749 Sc:Vv 0.0810482545442976 0.0677649587480395 up 9911 M431T33 431.168853999262 431.163229542657 431.170793514788 32.986 30.444 43.919 25 25 75051 7162.034 3218.68857142857 4243.715 1557.6825 4071.738 3847.19935714286 24479.25075 21167.75825 20570.4627272727 23655.4470588235 21282.7777777778 25644.769 24103.08575 23410.2171428571 15185.0473684211 1285.89577702114 12059.0341176471 7206.72307692308 1735.8275 15908.7128571429 93850.367 114088.452 95802.6910714286 149213.921538462 96852.5292307692 97918.08 [822][M]+ [M+K]+ 392.214 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 6-amino-6-deoxyfutalosine CPD-13324 3 Sesartemin;Vernoflexuoside;6-Amino-6-deoxyfutalosine C10884;C09579;C20773
M431T379 82.6975586810697 2.6175169611586e-09 0.00216450216450216 9.61692091010675e-07 0.00565386624040257 1 1 1 2.07918111227119 Sc:Vv 0.16335451598392 0.160135934327228 up 9899 M431T379 431.033896040869 431.032685712503 431.040840538752 378.523 374.187 392.823 17 15 28171 808.642752511161 1066.2350529262 888.501434326172 816.125300480769 582.76471383231 614.269600000003 28912.015125 42489.5288000001 43933.3401875 45271.9874999999 44484.2900000001 41382.448 34141.4538461537 46575.5963076922 1024.94240897042 2727.33225504557 1750.66371506911 1426.32699148996 710.97891998291 1082.9182434082 90313.8250666665 81806.3675263158 89290.5361333335 95641.4804545455 106712.192928572 90140.5388571425 [814][M+3]+ 3 6 48 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M431T426 0.368499237049046 0.00105210735851128 0.00216450216450216 0.00344333232411479 0.00565386624040257 1 1 1 1.00396831357202 Sc:Vv 0.178068130320388 0.147787988104695 down 9924 M431T426 431.284906107449 431.283561035924 431.287279917251 426.078 424.928 427.009 21 21 2766 8384.40466666668 6325.32457142858 4969.59999999998 7170.08800000002 12058.9340625 8704.0876153846 4439.96928571428 7020.79393939395 5578.1656 5538.52777777778 6760.11450000001 5443.58749999997 7281.62018181818 7160.79679999997 4449.25916666668 5505.11505882352 6960.91714285713 6543.6448666667 3303.12658333334 7108.89000000001 4335.01148223877 6521.49349698153 5351.05290909088 1891.70083414714 4893.85019175212 3992.72725168864 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M431T477 19.1672534184812 0.000332389425477049 0.00216450216450216 0.00142884916831213 0.00565386624040257 1 1 1 1.4674016041434 Sc:Vv 0.502673470389611 1.04351113305077e-08 up 9925 M431T477 431.49944690377 431.496749215804 431.500337322793 476.6675 473.575 479.254 14 14 6719 905.437372622283 124.274763627486 0 1076.85730234782 646.180726484819 1997.11434936523 9980.02962962963 18263.4 19708.0611428572 19951.0618695652 18373.0957142857 25984.0173913043 37335.2803333334 5276.55555555556 1119.14348602295 75.5235354105632 127.981974283854 577.864979619565 232.206939697266 595.760982513428 55325.8302692308 57515.2479310344 18570.121862069 30388.37565 12008.6429411765 19500.6980000001 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M431T509_2 14.6893282921725 5.29498946742794e-05 0.00216450216450216 0.000380111955701427 0.00565386624040257 1 1 1 1.69376428339213 Sc:Vv 0.392590988478723 1.79294209355333e-08 up 9895 M431T509_2 430.987845314931 430.98677771374 430.991923486881 509.373 503.785 514.147 23 23 55559 14805.6133298007 11625.43648 13567.29444 12894.3869444444 13458.9866666667 16166.6237731934 43693.509846154 68688.2187272727 72894.3507272727 54918.9344117646 56124.5999999998 43366.6683333332 45992.1456473214 112907.926666666 20516.0051891892 11545.8114 17678.6080434783 16540.5151999999 12676.1458695653 19752.7547142857 242431.234090908 401088.219333333 158167.34395238 706878.639000001 199623.123333334 257816.846 [M+H-H20]+ 447.99 [M+H-H20]+ 447.99 90 9 182 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M431T68 0.141289714606993 3.79190461204633e-05 0.00216450216450216 0.00030619108876256 0.00565386624040257 1 1 1 1.31835019051181 Sc:Vv 0.915903952563564 0.206803462607724 down 9901 M431T68 431.052289512079 431.050814756519 431.056324124103 67.712 55.901 77.799 16 14 4101 35765.7989361702 18936.4168930054 7902.575 15228.0408823529 21093.3820645161 23884.9106180827 35911.05 27290.3959545455 6974.72852897644 8585.11742991786 4717.96224 3930.3421875 9887.826 5007.14277305603 36900.7039655172 3283.81242494325 10095.7142857143 12925.449 15468.8537837838 9744.93765000001 8482.9151220489 10311.6868685459 9138.05480957031 6316.78449269888 8615.29436523036 10085.1762742263 48 4 126 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M431T97 0.173402291689567 0.00172666798860231 0.00216450216450216 0.00505866821380448 0.00565386624040257 1 1 1 1.15190238441317 Sc:Vv 0.877815762061268 0.133711049778054 down 9900 M431T97 431.052517113917 431.051090459959 431.053599504508 97.1355 88.001 103.472 18 17 4061 47579.7945882353 81032.6419097222 14027.475047619 42147.76 77066.8332972973 81539.2455447761 52137.5487567568 31033.6608333333 9232.275 10368.1849960327 8393.71529166667 12205.0538846154 9040.37678571429 8312.37888717651 19604.9895652174 7502.36807528409 13708.1582105263 12511.823 22946.9182745098 26972.9978125 14340.1856606694 13536.0759296417 11842.1088211957 8121.47844974811 11508.8388003086 11637.5189141666 88 4 32 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M432T30 137.917846896843 2.21917028550111e-08 0.00216450216450216 2.96586526931618e-06 0.00565386624040257 1 1 1 2.26933265558913 Sc:Vv 0.0532207467788769 0.0492814176501234 up 9944 M432T30 432.204360593445 432.202008407828 432.206937945654 30.461 29.664 32.866 14 14 54960 676.720241345857 740.945821762085 653.705353146508 1155.09777832031 1192.19772327648 955.655415585166 32936.415 31187.08975 30962.4633333333 34251.4969565217 33476.4258095238 35273.7135714286 31658.5204375 32605.524 6157.1657929854 2941.86712024086 1431.99943803486 1111.68306049548 2692.03978749325 875.160678261205 78809.7042857142 113683.723809524 239410.371772727 139268.04612766 204534.619 198210.313043478 [M+NH4]+ 414.168 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Neoisostegane C10707
M432T302 0.0371163009595106 0.00158032301742842 0.00432900432900433 0.0047192932984267 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.68344407529894 Sc:Vv 0.760910345419977 0.0778594912705845 down 9927 M432T302 431.625185589844 431.615220204736 431.629133171924 302.321 300.823 321.616 21 20 29233 3773.34250000003 40705.3307142859 8819.82615384614 60936.0544285714 28114.4663333335 70088.54325 26771.8984615384 16820.7923333333 6810.57159999996 7629.06300000002 4656.84771428569 7424.45590000003 11187.5304 1254.41932169596 2400.045 3682.56799999997 16753.272631579 16397.551 13438.092 3818.92680867513 6551.7461904762 1468.02857142857 1170.6775241428 1278.90874226888 1258.24178466797 1590.48689575195 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M432T314_2 0.273907435194634 9.58974219121719e-06 0.00216450216450216 0.000121138181779669 0.00565386624040257 1 1 1 1.08125316832506 Sc:Vv 0.421419916140471 2.21663339270295e-08 down 9935 M432T314_2 432.129177712534 432.125177003992 432.138675302828 314.241 301.152 321.485 23 19 7860 12579.8870909091 16132.3055060892 16994.1645833333 11991.3008571428 12594.4455000001 21600.3434705883 5283.97527272727 8410.15623529411 16579.7319200304 17154.4669358995 14086.1269821429 6737.8292142857 19304.1388210721 16218.2413636364 5164.9348 25396.9427432433 5226.52899999997 4015.87709090907 7857.97384615379 6384.65499999999 21176.8817443848 12805.905 11719.7810804579 14019.2015384615 10631.4764302572 12850 [M+K]+ 393.164 36 5 222 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M432T32 23.4534861255084 6.43581897844981e-07 0.00216450216450216 2.08634611843374e-05 0.00565386624040257 1 1 1 1.92523502472509 Sc:Vv 0.101150536772361 0.00501671571106432 up 9940 M432T32 432.171909731106 432.167409377711 432.175118302796 31.785 30.444 41.224 19 19 30772 2165.064 547.452656139027 566.61564036778 899.4695 927.837238311768 684.81631234976 6210.55588235294 6833.61434482759 7646.87466666667 7658.17823529412 7171.947 6042.65088888889 6819.0687 7444.98846153846 5413.6925 2583.37795257568 2160.4548 837.614236391508 2446.72272491455 5271.36 22624.7855555555 31488.0436363636 27960.3301176471 55892.2130769231 32772.7695111111 32234.748 [822][M+1]+ 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 alpha-1,5-L-Arabinotriose;Flecainide;Clavamycin C20571;C07001;C06667
M432T352 0.146791437953582 0.00677689886394295 0.00216450216450216 0.0150930100290542 0.00565386624040257 1 1 1 1.42082545359517 Sc:Vv 0.107028350433833 0.105677069609744 down 9941 M432T352 432.169771844008 432.167927054281 432.170598727903 352.076 350.165 353.824 15 15 4152 18647.3481481481 5631.60266666668 15430.5573333334 10861.6929234096 13340.4007916667 12890.9657142857 9552.5329090909 10786.8816774193 10993.6421290323 9974.35714285718 10914.1761290323 8509.30426666666 12015.71749006 9739.78913806734 9372.86840000001 4845.81599999999 7949.5216 16811.9694999999 6099.10736842105 16600.4154593728 6034.49394880022 2658.56482910156 1886.12036568778 124.216003417969 1711.5198538644 2791.73750377837 49 1 49 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 alpha-1,5-L-Arabinotriose;Flecainide;Clavamycin C20571;C07001;C06667
M432T509 13.579098630317 3.46643090900682e-05 0.00216450216450216 0.000287613466458667 0.00565386624040257 1 1 1 1.67048047268903 Sc:Vv 0.452605252404119 7.31117245727317e-09 up 9930 M432T509 431.989934079285 431.987406985034 431.991580035178 509.148 503.175 514.787 20 20 12744 4382.58709716797 3089.78036385995 3267.6263076923 3073.48800000001 5044.35105895996 5372.49762253534 11793.0996 20203.7268695652 22102.7759999999 19296.6533333333 16858.2 13059.9210526316 10866.9830769231 36114.286263158 6753.3505263158 4723.02070816704 5627.59119999999 4462.96526315787 4537.30850219727 4625.63007142858 75486.3384545456 98262.7693333332 40893.012857143 183088.025263158 54951.3484912282 76188.1652542373 [M+H]+ 430.978 90 1 119 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M433T200 0.145112118633085 0.00610876265148855 0.00216450216450216 0.0138462931354445 0.00565386624040257 1 1 1 1.46007513270712 Sc:Vv 0.388283399727625 0.20313213067921 down 9976 M433T200 433.188557221212 433.187529130343 433.191922816075 199.6055 176.677 211.389 28 20 41948 300593.071466667 155744.283157895 451178.790714286 105631.24 191642.471414634 161044.538695652 109732.730181818 47829.0007 44501.154 66148.2881839752 42046.4612777778 99418.2164705883 110316.552 68491.6755319149 57501.5159090909 41148.5082631579 28926.0638333333 51115.2032432433 19429.0986666666 69933.0638421052 182585.164641551 149727.21440281 19346.9070711337 58207.5826725551 18289.1601051508 3456.35499999999 [M+Na]+ 410.204 46 12 139 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M433T210 5.79475461313762 0.000156790792365274 0.00216450216450216 0.000821092095836275 0.00565386624040257 1 1 1 1.19813744682491 Sc:Vv 0.326424928368353 0.292876997136543 up 9962 M433T210 433.10958104196 433.107818355685 433.112459604112 210.456 191.15 218.64 23 16 11056 5453.79857694186 1538.73754760742 2160.42338053385 1585.48188400269 1793.39252263849 2067.495173863 5887.93593750001 15584.032375 9101.56423809524 10967.4527272727 10544.9981481481 13463.2820465116 9242.14438095239 16843.9149473684 3518.45895322164 2281.75057142857 2110.47426970109 1453.76197451637 2724.42942105263 2964.64656398607 17456.212 58536.8199999999 15677.3558095238 17146.8363636364 17650.2359565217 13159.7796666667 152 1 40 TRUE FALSE 1 score{1}adduct{(M+H)+}name{Apigenin 7-glucoside}labid{n02370} 0 1 1 Apigenin 7-glucoside HMDB37340 - C04608 578-74-5 5385553 9 vitexin;6-hydroxy-2-(4-glucosyl-phenoxymethylene)-benzofuran-3-one;isovitexin;apigenin 7-O-β-D-glucoside;baicalein 7-O-β-D-glucoside;sulfuretin 6-glucoside;genistin;kaempferol-3-rhamnoside;aloenin VITEXIN;CPD-17482;ISOVITEXIN;APIGENIN-7-O-BETA-D-GLUCOSIDE;CPD-15176;CPD-7392;CPD-3421;CPD1F-461;CPD-11557 9 Vitexin;Isovitexin;Apigenin;Genistein;Emodin;Genistein;Afzelin;Cypermethrin;alpha-Cypermethrin C01460;C01714;C04608;C09126;C10345;C10420;C16911;C10984;C18715
M433T237 0.158142551247308 0.000815997350888207 0.00216450216450216 0.00283752761147372 0.00565386624040257 1 1 1 1.30256099954185 Sc:Vv 0.271672475952507 0.0365421819861321 down 9975 M433T237 433.188524229543 433.18774486144 433.189669787671 236.681 226.423 238.296 17 13 15555 45787.2440588235 29203.7200000001 142356.895692308 20600.30625 67915.9617647059 54256.26888 18529.8385263158 20128.1458723404 15050.8067867881 9323.07199999999 11721.5526315789 21635.6547 17167.615882353 11876.35 18265.0318651701 12515.9737548828 33013.3209228516 15128.0190327962 13401.3548906114 44539.7256140351 11117.3112716675 12891.5602022059 8297.50196151734 14609.220590928 6331.04515075684 6664.23556839792 [M+Na]+ 410.199 39 7 139 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M433T242 0.136633341620939 0.00378454531169351 0.0151515151515152 0.00940297954978457 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.18780497214269 Sc:Vv 0.119143437657576 8.83622799769634e-09 down 9953 M433T242 432.869423443565 432.868133389211 432.871574143226 242.482 237.234 250.374 25 24 5790 13988.6585365854 1577.03464285714 23518.83 17118.381 19005.2141025641 6416.97428571429 15750.3594285714 15010.1057647059 17077.3852666666 18833.3589032258 17633.1879310345 18789.9954545455 21107.8814814815 16400.1213793103 31116.9902941177 35626.436 5172.39339130435 13800.1035 10643.3192 7515.7632 3520.36 1635.71468353271 691.863000000007 3765.07307692308 1942.2662902832 4923.40624999999 65 8 33 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M433T256 0.288026041382365 0.000590338905780133 0.00432900432900433 0.00222455593437725 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.01697427253391 Sc:Vv 0.392333872894708 4.93706663032833e-08 down 9980 M433T256 433.263884240244 433.257690943068 433.271888482121 255.6715 244.526 262.825 16 15 2154 4749.68413574219 5271.39092155125 5712.1751284392 5842.2008888889 2196.495625 5045.5752112979 5522.21595652175 3340.25099999999 3928.49142857143 8655.0818095238 5929.45211363637 2131.66676923078 5768.17241379311 6040.503745701 6551.67364634638 2449.25699999999 16235.0235384615 4687.26875675676 2042.32000000001 8921.24706141154 12382.6514318182 5322.8524946733 2492.96611764706 6102.01828366234 3508.87717391304 4141.66885070801 [M+Na]+ 410.267 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sterol C03641
M433T34 13.9853177065517 3.231245273416e-05 0.00216450216450216 0.00027469089428454 0.00565386624040257 1 1 1 1.58017987876807 Sc:Vv 0.130448761292027 0.130077157733706 up 9978 M433T34 433.203126198682 433.19951140915 433.207906871169 33.7305 29.574 44.538 26 25 80847 9034.59822654724 9058.67905882353 8041.96711111111 12069.0975 9394.218375 7817.06194736842 45697.2860487805 37157.12 42577.0457272727 37932.5414285714 51802.3958260869 34883.4026666667 42171.9748571429 40706.6245333333 11471.2635 11455 8594.32411764706 7250.77058823529 11389.6764347826 3271.02444444445 299235.593913043 279992.514521739 102636.31996875 100905.2 70050.3552941177 183939.08416 [M+Na]+ 410.211 34 1 645 TRUE FALSE 0 0 1 0 - - - - - - 4 heliocide H1;heliocide H3;heliocide H4;heliocide H2 CPD-9741;CPD-9743;CPD-9744;CPD-9742 1 Vismione C09977
M433T378 6.67467383282163 1.51060178769166e-06 0.00216450216450216 3.73112294493505e-05 0.00565386624040257 1 1 1 1.30765833681864 Sc:Vv 0.207700649792802 0.0624649667491623 up 9960 M433T378 433.0333302687 433.02982933359 433.0347527466 377.711 374.159 382.494 13 13 5468 1252.09076760032 2559.09019470215 2218.23565396396 3191.48986816406 2215.40825306285 1964.00845891779 6377.83050000001 8442.59200000006 9965.22715384609 12419.5204736842 9142.86100000001 8436.3830769231 8633.61999999998 7383.34636363637 1993.1005859375 2056.36562347412 1060.14591286399 1001.85054016113 1094.35649617513 1730.87419637044 14673.1371428571 17935.2610714286 21233.4425294118 19455.9515789473 20325.2928666668 17579.748 [M+CH3CN+Na]+ 369.012 3 6 34 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Eudistomin C17167
M433T478 8.55999768350267 1.12791705084769e-05 0.00216450216450216 0.000135177581720859 0.00565386624040257 1 1 1 1.22873240432279 Sc:Vv 0.414728181474912 5.97053190681403e-09 up 9957 M433T478 432.997481650386 432.995313330874 433.008268256194 478.171 473.575 495.352 18 18 5286 5365.66257052951 2429.5485534668 3229.55842307762 6886.68402777777 1696.727 4354.80615384615 23245.9015384615 19668.3518 21881.0712727273 27525.7905 27489.1733055555 34048.0711851852 45982.9823260869 9231.09894736843 4979.58403124128 2507.80660124748 532.168000000003 3485.77212960379 2578.12585870151 1806.069375 56885.6288571429 64569.85475 21429.6628 48800.6468582153 17775.564 29900.7968 [M+K]+ 394.035 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M433T481 3.26456136934679 0.000142550678274073 0.00216450216450216 0.000769615871226727 0.00565386624040257 1 1 1 1.04312618145243 Sc:Vv 0.0463897122863626 9.05821131490408e-10 up 9977 M433T481 433.202447723275 433.199441237236 433.204339236844 480.731 474.436 484.165 21 21 4347 6222.8369959051 6449.41082142856 5255.32175000001 8709.91750335693 6050.83852941176 5236.71055555558 15179.9127083333 14894.6389615384 13986.5517037037 13900.0032692308 13979.308 15064.62672 13068.96725 14521.26624 6051.01321739129 7319.89527272728 10156.928894043 5028.48523479959 2649.10418701172 7306.91630434782 23664.3012 21198.5730612245 16941.9380000001 14977.85 38551.5498518518 35338.1872962963 120 5 139 TRUE FALSE 0 0 1 0 - - - - - - 4 heliocide H1;heliocide H3;heliocide H4;heliocide H2 CPD-9741;CPD-9743;CPD-9744;CPD-9742 2 Aspulvinone;Vismione C02008;C09977
M433T509 6.77895062108774 0.000114116642461861 0.00216450216450216 0.000649090162275811 0.00565386624040257 1 1 1 1.33563169773611 Sc:Vv 0.301307863478634 0.0877047927399631 up 9956 M433T509 432.983804308335 432.978297923222 432.987113053574 509.093 502.607 514.467 19 19 8916 4886.41759672619 2023.2057 3133.91120000001 5178.8200378418 4999.29333333335 6018.17571173774 14474.4120000001 14800.3845 17100.2930908203 11887.5376666667 13819.9289523809 7673.57822222219 9518.63087999999 20033.1624999999 5783.01034999997 1309.3116 4716.32271902902 4658.49137499999 3294.46059056332 2148.865875 42348.3528139534 63273.3665384614 26919.9114285715 117845.975510204 33939.6362380954 41028.3653846154 [816][M+3]+ 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Imibenconazole C18468
M434T180 0.0502242862764391 0.00207851341709803 0.00216450216450216 0.00589129273018841 0.00565386624040257 1 1 1 1.59404882162275 Sc:Vv 0.221843110172528 0.154288525093056 down 10001 M434T180 434.201158984976 434.19996739502 434.202161407418 179.78 168.193 183.794 25 21 65437 69078.0936666667 485621.191348838 840603.619074074 373571.713384615 92873.7857142855 96393.4745714286 101950.790117647 147899.093333333 164307.414585366 109485.986842105 141890.27 151593.849176471 150940.923363636 82603.8615789473 88635.1995882353 105657.582483871 135881.058823529 75487.764375 34887.6189772727 214156.27187234 19667.4084611372 23010.8010195778 10736.3737987172 17084.2382608696 16013.9441563533 16260.0397899997 [829][M]+ [M+NH4]+ 416.167 107 16 205 TRUE FALSE 0 0 1 0 - - - - - - 1 2-phenylethyl 6-O-β-D-xylopyranosyl-β-D-glucopyranoside CPD-14735 0 - -
M434T29 3.56500909722838 0.0124527684597923 0.00216450216450216 0.0249203742607281 0.00565386624040257 1 1 1 1.01438550781641 Sc:Vv 0.17118773598365 0.157886087239573 up 10003 M434T29 434.252854295605 434.250915320572 434.256290595329 29.2815 27.692 41.176 16 16 47803 14670.3517807325 19345.8077422055 16217.6012100983 10196.254356716 25940.4062423706 1670.98666666667 14257.8299 11301.83404 15064.2588571429 15775.2163636364 12078.641 13039.2244 11398.5869565217 17280.9115384615 1567.128 15056.0782527924 25353.5735027479 27370.6638992627 21266.9870039069 14705.2321902466 56044.434 65640.5525357143 76316.6173846154 119823.952592593 50794.9 74801.5139230769 [M+NH4]+ 416.219 1 5 661 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Methylprednisolone;Deoxyschizandrin;Hellebrigenin;Magnosalin;Arenobufagin C08179;C16951;C16969;C17847;C20035
M434T302 0.0702558930909865 2.13976490253527e-05 0.00216450216450216 0.000203702153515038 0.00565386624040257 1 1 1 1.70432614974888 Sc:Vv 0.30427132719316 0.170661480530166 down 9995 M434T302 434.119004825 434.117070226511 434.127195497593 302.2565 299.551 320.95 24 23 44946 27058.0165333333 75506.9183333332 56399.7015238096 127777.101833333 66722.5866666666 93248.808 19752.6029999999 15763.3364117647 26492.0606315789 28695.6126666667 26692.5671111112 27458.4027777777 40737.1717058823 36586.4527777778 27029.2911428571 26959.1933333333 40638.4371538461 38180.4177368421 38180.2748000001 16120.8105652174 8224.17369230772 9826.14043471393 8509.35486557904 14191.0845588235 11381.9158 6328.96399999998 [M+Na]+ 411.131 17 8 205 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M434T32 17.9704130781323 2.55700640880713e-06 0.00216450216450216 5.2374084230567e-05 0.00565386624040257 1 1 1 1.73137031919126 Sc:Vv 0.128592283972171 0.11945701504039 up 10002 M434T32 434.208470654531 434.202358777876 434.21549517934 31.943 29.327 44.587 27 25 30695 2113.23076923077 2557.554 2226.95375 1712.656 4854.44824166731 1363.82 13340.2409411765 18360 16281.5198333333 14491.7718181818 13859.2118181818 12622.4571428571 15533.7043478261 12568.3977777778 4322.82153333333 2681.315 4585.4876744186 2520.45333333333 2703.51 1808.9544375 93002.65 95186.169047619 18433.2428947368 43986.4148148148 40801.308625 43380.1552941177 [M+NH4]+ 416.179 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M434T459_1 664.488301251404 9.67979014431546e-09 0.00216450216450216 1.99658408292486e-06 0.00565386624040257 1 1 1 2.51671710307463 Sc:Vv 0.446080870961936 0.120603558058441 up 9991 M434T459_1 433.991824078646 433.991162156573 433.992840243964 458.695 446.566 465.705 13 13 65174 522.281770405016 180.5517578125 178.19255467465 815.056257459853 262.356524658203 458.081373426649 88.8860000000001 98769.2635999999 102938.107533333 102548.743 100332.8 127037.73825 74851.976 75745.6006250001 917.741503263775 391.424416934743 591.0947265625 346.660888671875 779.209964149877 557.584609985352 208874.47175 313547.866941177 185648.713684211 278789.76 128049.6075 180498.56 [827][M]2+ 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M434T459_2 29.9662474201449 2.185661179746e-09 0.00216450216450216 9.12418128663128e-07 0.00565386624040257 1 1 1 1.79240109524814 Sc:Vv 0.227953708016733 9.97004116371674e-09 up 10008 M434T459_2 434.493467191704 434.492083194814 434.494763231248 458.695 446.566 465.865 13 13 27377 0 0 0 0 0 0 0 39687.0290000001 42428.7792857143 40624.7435714286 40186.24 54619.3403749999 35669.8103636364 30814.7902500001 0 0 0 0 0 0 85451.530666667 124282.016470589 80332.935789474 118666.88 53369.9050000002 75177.6000000001 [827][M+1]2+ 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M435T242 0.159454678757461 0.00583480131074912 0.025974025974026 0.013333286493776 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.05729703626998 Sc:Vv 0.131484493038781 7.55977627131877e-09 down 10011 M435T242 434.867073654401 434.864190498222 434.869519509075 242.056 239.464 248.525 25 24 6643 17517.1596153846 2934.2941875 42029.0318809524 14122.3487272727 25424.575 6203.80069565217 19720.9831724138 21893.2881 22798.5631034483 25836.5696774193 26240.8322758621 20599.9866666667 27074.96 25514.0469032258 41380.68 67116.335 6306.66952 15704.3225806452 13994.0685862069 8178.41285714285 6325.94862874349 2164.61646666667 4671.8750905683 5942.079 1759.305625 5599.71499999999 65 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M435T247 0.226804749637796 0.000944097469838614 0.00432900432900433 0.00317771369965433 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.18051013961603 Sc:Vv 0.202385066179366 0.200765418655992 down 10026 M435T247 435.146787954224 435.145282087729 435.149548431406 247.498 236.223 250.768 24 20 12497 81083.0242857143 23189.2665383475 48939.1736842106 16350.2381176471 29448.3121666667 55068.942857143 20428.209 18088.7422857142 22817.3808139535 14472.1721052632 13671.208 17390.529368421 24049.7282307692 15938.5849565217 8613.70687499998 14391.4545898438 18144.6091342502 11096.3704020182 9576.04444483707 7704.27647058824 25613.6124145508 14263.6231111111 11128.579 4334.16600000001 11366.7663157895 10996.7528444444 94 12 98 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M435T35_1 19.3386295598883 2.19362032045777e-07 0.00216450216450216 1.05698336506648e-05 0.00565386624040257 1 1 1 1.79257512407004 Sc:Vv 0.243182913859503 0.215470372772681 up 10030 M435T35_1 435.178811262907 435.177742818973 435.190393379367 34.7115 30.051 54.728 22 17 28155 2351.80486106873 1709.39013290405 2396.88442275103 752.431999999999 2008.58579711914 2515.70692087809 19871.6290909091 8960.956 12480.72 12175.9281818182 12483.295 10895.094 13922.04 15858.205 3179.36759259259 2716.51552319527 8661.27258620689 3052.78299736977 1743.26738548279 2520.20405387878 56110.6094117647 38243.1534 50345.8927857143 41086.014 104955.683636364 67951.9723529412 [M+H-H20]+ 452.186 34 1 449 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 3'-Demethylstaurosporine C07349
M435T35_2 17.1258900805507 6.9457847750571e-08 0.00216450216450216 5.50035981051722e-06 0.00565386624040257 1 1 1 1.69453137269052 Sc:Vv 0.41297821232587 0.0827167784852151 up 10034 M435T35_2 435.2143885513 435.207482585586 435.217293744899 34.856 31.35 40.244 18 16 28155 4775.60105966267 1990.29041290283 5069.14181636629 3711.9264 2839.68184789022 3381.63515392103 6279.32218181818 7026.7662 12122.5698461538 11486.7888333333 12846.5113636364 18692.5358139535 17008.2546153846 6614.042 8184.36889301647 3177.56241176471 4263.93597774506 1711.411 3595.01985971551 4018.79177713394 90396.2414167495 44388.0832941176 43400.942 37482.6728571428 57584.1120588235 60662.1287727273 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 4-hydroxy-2-methyl-3-oxo-4-farnesyl-3,4-dihydroquinoline-1-oxide CPD-18733 6 Flunisolide;Dexamethasone;Triamcinolone;Paramethasone;9alpha-Fluoro-6alpha-methylprednisolone;3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one C07005;C08174;C08183;C12656;C14625;C14924
M435T377 33.0217687429125 2.2789469634403e-05 0.00216450216450216 0.00021163964809769 0.00565386624040257 1 1 1 1.7124836652512 Sc:Vv 0.126751408172396 0.0373808374153714 up 10016 M435T377 435.010629958855 435.009758221695 435.012220525894 376.837 371.469 380.695 14 14 28410 2499.03457919034 1750.14965332031 2415.52560180664 1621.41432521654 3212.81469726562 3423.54764684041 29719.04 39031.710576923 40213.6862399999 43873.3108695652 41648.6328571428 40627.3142857142 37181.4317083333 42782.4954999999 2635.49873535156 3389.34868706597 1487.03428450875 1068.42384338379 1202.39715693547 1462.44282863451 51555.4045714285 45283.1958055555 115385.158608696 37319.0669999999 220718.596153846 117316.841666667 [832][M]+ [M+CH3COO+2H]+ 373.985 3 5 165 TRUE FALSE 0 0 1 0 - - - - - - 1 dIDP CPD0-2231 3 dIDP;Pyraflufen-ethyl;Cephalothin C01344;C18554;C07761
M435T448 0.333749576298173 0.000493413240957079 0.00216450216450216 0.00192534333685111 0.00565386624040257 1 1 1 1.03076472050936 Sc:Vv 0.184362240730719 0.183973499591206 down 10038 M435T448 435.278920598998 435.275509885634 435.280632853195 447.963 445.236 451.297 13 13 1366 2583.9729 2709.64604347826 2787.73211404552 3958.70621530633 3662.70883333333 3617.30201159025 2425.05576923076 2399.5166015625 1520.36746153846 1792.49900000001 2111.56560000001 2458.60842590332 1515.78670000001 2119.0900390625 2550.41078948975 3098.5766 1122.09625 2805.4005 2842.88596153846 2665.48245714286 1389.94425723427 1412.49382629395 1876.43322753906 609.36909702846 1082.64495849609 1851.30085834704 [M+K]+ 396.309 153 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M435T488 0.299851102736445 0.00328333972394398 0.00865800865800866 0.00839361277112619 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.01948318415359 Sc:Vv 0.594929055147698 1.77733619855369e-07 down 10012 M435T488 434.924037175357 434.915004498078 434.926605639707 488.3955 461.412 515.034 48 26 6484 35310.5009999999 9532.14710714286 23233.6693333333 19782.0975384616 35950.59221875 67428.7986206897 17595.9489473684 100249.418385542 115337.226578313 46765.1840000001 27353.2961764705 45544.48 52912.4869565218 46976.4208695653 68586.8971276596 32563.3802535211 14506.6512 19105.6646 42393.2711428571 22163.7153333333 12099.9774375 21695.6318 29471.2931785714 8576.73459259257 37737.8719736842 22346.2260000001 183 1 62 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M436T260 4.28240667549086 0.00254008234383334 0.00865800865800866 0.00687629475396006 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.04995749783541 Sc:Vv 0.108592623299518 0.0767245733282527 up 10058 M436T260 436.185966275137 436.182303439657 436.196856221792 259.777 231.468 279.336 27 21 15563 2650.83076923077 6027.42533333334 9494.31333333337 19028.8347209302 3523.65 5247.80561538459 25247.0112631579 24414.5194285714 30843.9488461538 25077.6314285714 28645.5182272726 30314.3382857143 30656.2500000001 25534.4766666667 5341.30889892578 1685.315 7652.53187900119 5010.82921560187 3307.41355494449 6796.72193545387 89280.077333333 57663.1418999999 49354.237290909 23614.7317142858 17063.1787619048 24697.4912941176 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M436T30 3.40881378103232 0.00134770776151485 0.00216450216450216 0.00418332197789683 0.00565386624040257 1 1 1 1.02643069520101 Sc:Vv 0.310813439766769 0.237023357747212 up 10064 M436T30 436.31754044079 436.311586266691 436.323264762843 30.396 28.861 32.291 18 18 2050 1464.05671806335 1686.34833333333 1271.9759 1256.26445454545 1681.4105 1285.608625 1481.886 2847.44568328857 2665.53570175171 2595.59043190696 2175.88235294118 3031.87405586243 1433.13666666667 1349.205 4340.00882352941 2060.40611572266 2334.72 2440.64857142857 1525.76 1313.59880169955 2187.52 7699.45004997253 5460.89410810811 4985.19 3077.48 3459.687 [830][M+2]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 solasodine CPD-13080 2 Pahutoxin;Solasodine C16889;C10822
M436T376 21.9941836581929 0.000202845183319971 0.00216450216450216 0.00099162196269975 0.00565386624040257 1 1 1 1.6042552546882 Sc:Vv 0.214232584668256 0.214413304088544 up 10046 M436T376 436.013412718816 436.011136034216 436.015013901483 376.441 370.778 381.284 13 13 5468 435.769870334201 354.402493286133 643.833881578947 435.654504073294 772.922717285156 823.287594604492 4664.16720000001 8020.47647999999 8234.85000000002 6264.99809523808 7139.75818181819 4746.97499999999 7981.52499999997 6947.96924999999 590.381860351562 1096.97100830078 579.654852294922 170.856994628906 1073.46101518111 0 9743.95347058825 4529.81666666665 21403.8425238095 6470.43666666667 36760.8913043479 24380.7252857143 [832][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M436T442_1 0.0540239330455316 2.27693734327057e-05 0.00216450216450216 0.000211620176638989 0.00565386624040257 1 1 1 1.67231065761584 Sc:Vv 0.156787095003392 0.0604563457617088 down 10055 M436T442_1 436.155213139298 436.152648950031 436.161155993911 442.237 431.353 451.429 22 21 26045 20254.1156111111 89326.7999999998 81578.5157647061 52048.4125000002 55631.424 25143.9865882354 42490.1136000001 41746.8371063829 37063.7456666665 30292.2854117646 35737.7631578948 26858.3804999999 28493.8131578948 35841.134 38403.4724210525 56373.217368421 62054.4060526316 46005.2465294118 48182.8421052632 43743.7773529412 4506.57619857788 3889.36279296875 4845.49215698242 4398.32773844401 3974.23903656006 3010.34857142856 [835][M]+ [M+H]+ 435.147 31 4 94 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hymatoxin C09109
M436T459 58.9376676506838 0.000106037022806552 0.00216450216450216 0.000616861591853848 0.00565386624040257 1 1 1 2.15795529421165 Sc:Vv 0.493266815808546 1.02529974227719e-07 up 10045 M436T459 435.99030990627 435.987928620183 436.000958946323 458.695 445.946 481.446 13 13 5301 74.8279579564145 70.8304892147289 215.312154134115 1691.8964117647 290.185903448808 500.381362017463 87.6202777777779 9748.89155555555 7875.44357142858 6102.03241666666 7530.35244444447 10363.4166666667 5224.15327644348 5023.30499999999 517.601382785373 450.322391285616 707.235437729779 274.650709364149 394.308329264323 183.576467413651 16459.6833333334 21736.272 13392.894117647 20887.3455 9423.54749999998 13183.1147368421 [M+H]+ 434.983 80 1 36 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M437T276 0.186841720267966 0.00318679743982008 0.00865800865800866 0.00819850711158964 0.0176845392272772 0.944444444444444 0.75 1 1.21832709910244 Sc:Vv 0.318529018242041 0.152170414896838 down 10070 M437T276 437.005834177823 437.001978134466 437.013590071021 276.394 274.079 279.381 14 14 4784 10910.9249230769 6252.61999999999 8185.17899946733 3032.25000000001 10629.1671428572 2918.37142857144 7224.41279999999 8469.84640000005 6351.75533333331 5290.24000000002 5911.60500000002 5295.49842857141 4395.955078125 2207.03240458171 18938.2488749999 15513.5914285715 6918.42209139737 5644.92216352983 9083.5731147541 13426.4379660866 1080.97869873047 447.838256835938 0 850.494689941406 198.502328725962 193.197918231671 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M437T277 0.0212542976075478 9.24966168825366e-06 0.00216450216450216 0.000118882220121938 0.00565386624040257 1 1 1 1.97133016233991 Sc:Vv 0.267765057815715 0.12758287649479 down 10074 M437T277 437.078827408949 437.070653542038 437.082025684375 277.207 261.201 299.326 25 20 224708 916913.088000003 230602.332222222 872649.479768115 231140.210787879 362959.159230769 235035.839285714 300316.125789475 266391.737235294 197770.958214286 202783.360000001 202032.268166666 150149.882125 171557.101923077 123217.377451172 341344.358541667 228763.876090909 515842.874799999 83007.5086666667 53297.92825 1374938.8812 17619.3588867188 11897.4366629464 6432.03911132812 15686.4557149251 4987.79040527344 1458.75 [836][M]+ 45 19 904 TRUE FALSE 0 0 1 0 - - - - - - 1 S-adenosyl-4-methylthio-2-oxobutanoate S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE 2 Acroptilin;S-Adenosyl-4-methylthio-2-oxobutanoate C09288;C04425
M437T347 8.25181832028025 2.95623345859945e-05 0.00216450216450216 0.000258220184047204 0.00565386624040257 1 1 1 1.34134583811816 Sc:Vv 0.280688863687077 0.0365209516136654 up 10078 M437T347 437.104172855371 437.103437009096 437.105885030285 346.639 345.717 358.624 20 19 34110 7658.45416259766 21940.2118867924 12756.6298828125 5729.28342285156 4944.71618652344 7570.17679559617 60602.475 78588.7791000001 79147.4380999999 102929.838481482 105721.808714286 77727.0198999999 82265.7749999999 136471.237200001 5848.53190104167 3492.76899501256 17881.2213703704 24402.5987560976 15615.2899074074 12007.4156521739 176943.4722 171888.64 67512.5043478263 78617.7392500002 67514.1428571429 121678.500952381 [837][M]+ 4 15 17 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Irisxanthone;Swertianolin;Asperuloside;Futalosine;S-Adenosyl-L-methionine C10067;C10093;C09769;C16999;C00019
M437T377 11.0509646952412 0.000139086714378247 0.00216450216450216 0.000756356383415842 0.00565386624040257 1 1 1 1.4672482776506 Sc:Vv 0.15839335665084 0.0364929156259634 up 10071 M437T377 437.009436861247 437.000994951002 437.011638694369 376.66 366.636 380.695 14 14 9227 2701.11256626674 1676.09585305919 3229.17048780488 2117.19360351562 1610.08814725009 1561.84028824516 7427.80610526314 9927.52085714288 10372.3314285714 11790.816 11548.0794444444 10739.38875 8363.92027976296 9586.85122499999 2621.50446573893 3121.96604614258 1594.60560469194 1206.36636075107 1255.6427734375 1407.58402737704 14052.549 10570.035 22455.9200526316 9333.28305882353 50140.202 29515.2093043478 [832][M+2]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M437T42 0.17975601545241 0.000115000898275077 0.00216450216450216 0.000652856379053635 0.00565386624040257 1 1 1 1.20693935680309 Sc:Vv 0.131564555720356 7.72494030121615e-09 down 10091 M437T42 437.23500374024 437.230076573684 437.235840644424 42.248 33.819 46.76 28 26 185645 316110.106666667 187526.752 333679.111111111 165119.786285714 233942.1614 110231.434444444 359155.158333333 274908.831944444 277002.501222222 274128.27732 259108.9864 261291.962222222 274457.9088 208770.7415 450490.240588235 440729.362 198043.01171875 111648.978 388812.213333333 232891.51875 64266.9421111111 53843.9557777778 53962.1126666667 51177.4598333333 41825.3448333333 47970.223125 [839][M]+ [M+Na]+ 414.246 77 12 319 TRUE FALSE 0 0 1 0 - - - - - - 1 3,4-dihydroxy-2-methyl-4-farnesyl-3H-quinolin-1-ium-1-olate CPD-18736 2 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione;9-Fluoro-11beta,17,21-trihydroxy-2alpha-methylpregn-4-ene-3,20-dione C14664;C15269
M437T476 4.71636861434323 0.019848523178037 0.00216450216450216 0.0370000137948599 0.00565386624040257 1 1 1 1.02658101892596 Sc:Vv 0.539674193914268 3.61323184507513e-09 up 10097 M437T476 437.488938611312 437.487529657208 437.491761566258 475.599 470.365 483.427 21 21 14209 2712.08209870991 2058.57461387233 137.952479312294 7617.25905263158 6959.88499999998 7922.87888888888 134703.614809524 91448.5281904762 70482.9714285715 61663.6148421052 49663.2974 75245.9759047617 141680.103344828 9789.46322222218 6370.2975 701.552500000003 1314.36455221737 4357.18476470589 2368.21138095239 3159.46855316162 38587.4377619048 49347.4288421051 32736.0504761904 33519.472625 15622.915 12938.288 [M+Na]+ 414.497 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M438T278_1 0.0493924265366652 7.35849786283465e-05 0.00216450216450216 0.000473529607954828 0.00565386624040257 1 1 1 1.77340025228719 Sc:Vv 0.275742959323047 0.152159163458744 down 10103 M438T278_1 438.081889727643 438.080576449508 438.08868796002 277.919 263.307 294.733 25 21 36944 164243.198736843 46576.8264705884 174332.405507463 26527.3872499999 99490.4794666664 91033.9614117647 54864.21075 58035.560111111 42006.05752 52463.7800000001 28978.4907499999 26726.0238000001 34535.8600000001 35907.9730434783 75919.7702439024 49496.3960434783 101151.4817 18040.188 16128.76508 263147.8284 23889.3443412781 6689.19796187789 2491.41228616649 2893.3632 1465.43294270833 5168.22680664062 [836][M+1]+ 45 1 152 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M438T317 3.37933600766269 0.00062012685479335 0.00216450216450216 0.00229994682391338 0.00565386624040257 1 1 1 1.02588589356715 Sc:Vv 0.297185824332979 1.59705688522091e-08 up 10109 M438T317 438.163659790396 438.156631519947 438.166353280346 317.378 302.653 322.883 16 15 3712 4796.165 6093.99531106388 8189.86546235926 5140.51152846393 4891.29400993796 6317.63671875 5110.27471428569 7190.93835294118 9862.32000000001 8538.30295138889 7668.35874999999 8448.16350241268 3381.1425 8617.33800551471 3793.01450000001 2922.86678359088 3768.06555555554 3753.35726031135 2929.55498504639 3906.87425 16527.9625416666 7021.69049999999 21218.6592 9256.87187500005 16608.3879230769 16296.72 [833][M+2]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Naltriben;Secogalioside;9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione C20166;C11674;C14918
M438T346 6.07151797317293 0.000119383325790502 0.00216450216450216 0.000670932008278648 0.00565386624040257 1 1 1 1.19188038975104 Sc:Vv 0.357128818125304 0.0738257349266112 up 10105 M438T346 438.108229610924 438.104944612354 438.10940001794 346.452 345.462 357.984 17 16 6835 2332.88543701172 3400.40836588542 3992.51287520559 1553.20562101665 2484.24315032959 2674.41800689697 13244.4826190476 17073.9788421053 14634.5531111112 20707.144137931 19927.3945 17537.2214 19472.665483871 34634.7152307693 2004.31292724609 2091.24203796387 3636.55956159319 5936.68027272728 2016.74101765951 7239.70706666666 37584.6421052631 47941.8789473684 14517.368 18253.1822777778 15817.9333333333 29334.8419047618 [837][M+1]+ 4 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cylindrospermopsin C19999
M438T42 0.245936400329433 4.381320334785e-05 0.00216450216450216 0.000335359265469188 0.00565386624040257 1 1 1 1.07977475232822 Sc:Vv 0.119881341960077 4.368469417444e-09 down 10115 M438T42 438.238590657303 438.232879289569 438.239581699536 42.04 32.23 46.76 27 26 39355 68062.89468 38045.8984090909 72424.346 33721.4352142857 48103.311375 25995.796625 78449.7831363637 60935.8127777778 59677.9512777778 63506.8124166667 60139.948125 54083.5711111111 60267.0672 49438.9960555556 86299.878 99003.592 43024.00424 25441.3892307692 80472.7333333334 49024.9671428571 15899.6774117647 14797.8601111111 10206.1916153846 14911.1081666667 25777.7 12845.3294117647 [839][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Lunarine;N1,N8-Bis(4-coumaroyl)spermidine C10603;C21169
M438T456 0.193235387688261 0.00452839507278703 0.00865800865800866 0.0108742526288311 0.0176845392272772 0.944444444444444 0.75 1 1.11638748027667 Sc:Vv 0.55432953310465 5.27617677267217e-08 down 10114 M438T456 438.218497689787 438.215580441131 438.225643932963 456.186 444.308 481.32 18 16 2482 3814.68666666666 10580.0375294118 20017.7844186047 8020.610625 6870.78077500001 3611.65764705881 4114.17066666666 8512.29264479417 9045.90569814046 3504.01786363636 2344.42142857143 3372.67153846156 3555.46499999999 9699.42337646484 5866.77380371094 5991.23044204712 1571.36666666667 5167.32427734375 1665.71507142857 7900.80093501164 8254.39648968241 2174.95384615386 5418.61406409222 6396.60216796875 3718.3 4920.45363636362 [M+H]+ 437.217 80 1 34 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Decaline C10589
M438T477_2 9.79957486966074 0.00129034185713588 0.00216450216450216 0.00404332335137167 0.00565386624040257 1 1 1 1.16475974367865 Sc:Vv 0.536006964948551 6.51385244994149e-10 up 10119 M438T477_2 438.488507083163 438.484997402087 438.491255130834 476.961 463.521 488.167 19 18 6883 914.283782958984 530.898350524902 275.215738396896 1565.415 1619.98733333333 6669.21315789474 58911.5512631579 43833.8582857142 35559.8951000001 29706.0677083333 25007.7247272727 34171.7804999999 70758.4454838711 4366.35523042225 2662.6775 98.4809653542258 508.543819851345 1432.27 742.905100000003 1344.1573399135 26311.033 19338.235 16676.9552727273 64852.2488166668 6702.43166666667 6548.4375 [841][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M439T161 5.61595623063069 9.78299209791605e-05 0.00216450216450216 0.000581489575809904 0.00565386624040257 1 1 1 1.11112270508072 Sc:Vv 0.222627955335138 0.219011908045526 up 10147 M439T161 439.229125967207 439.222914427705 439.232487769873 160.678 155.028 176.526 20 19 11568 13232.2986111111 21236.1766529083 16352.1008553641 16644.8333238874 10952.7168387097 7022.818 77681.4881403509 42432.1995 53210.3715769231 50167.1302758621 80622.1416 55982.07736 56468.4997142857 53459.3992592592 41178.502734375 5086.81338775511 3074.10242857143 19506.6657816569 5274.53485714286 7712.24915789474 142643.51534 99122.0041935483 46693.7605473836 201251.025888889 61769.6919808021 77267.1817297297 33 9 110 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Atractyloside;Distigmine;Latrunculin C17864;C16823;C16901
M439T181 0.069847298562547 3.68420980453257e-05 0.00216450216450216 0.000299759547902349 0.00565386624040257 1 1 1 1.62249665093939 Sc:Vv 0.395977271195077 7.87938908070574e-09 down 10138 M439T181 439.156572309159 439.154777555421 439.157581427034 181.129 170.331 204.239 41 24 60388 101247.195413793 439169.725052632 385475.22917647 563963.567625 323681.538535714 98297.5328888889 126139.6005 108603.964285714 92249.8732307694 103185.788571428 111774.538866667 80611.2490909091 82996.8688636363 215630.251810811 47959.4823529411 213602.711533333 214618.411791667 257920.367489796 32341.2778571428 56837.8525714284 53925.0134210526 16791.1965217391 27875.9085059533 53077.761 22448.7858 29435.3014038086 [845][M]+ [M+Na]+ 416.167 107 18 97 TRUE FALSE 0 0 1 0 - - - - - - 1 2-phenylethyl 6-O-β-D-xylopyranosyl-β-D-glucopyranoside CPD-14735 2 Glaucolide;sec-o-Glucosylhamaudol C09465;C17484
M439T193 5.34109091791095 0.00171008581930948 0.00216450216450216 0.00502291904143731 0.00565386624040257 1 1 1 1.07085012153924 Sc:Vv 0.250258086201538 0.195514052905979 up 10129 M439T193 439.09882662594 439.097815701509 439.099883152443 192.898 190.693 197.129 13 13 9102 5158.82184839249 2804.98647619177 4825.99853284431 3691.45539093018 4251.75824955532 5708.54491097587 9512.15648275862 14783.976 12910.4198214286 15814.7405625 16117.7982857143 15106.6881666667 11981.4104285714 21049.3843333333 4278.14832275391 2974.07484741211 2128.92882873535 3172.78255095305 1391.75840994028 2515.52653320312 11270.4545454545 27194.3353076923 22833.304 63467.2367499999 53064.9189473684 45142.2534193549 [M+K]+ 400.136 76 2 19 TRUE FALSE 1 score{0.8114}adduct{(M+H-H2O)+}name{Flavin mononucleotide (FMN)}labid{L0070} 0 1 1 Flavin mononucleotide (FMN) HMDB01520 Nucleosides, nucleotides, and analogues C00061 146-17-8 643976 0 - - 0 - -
M439T217 7.90982817844861 0.000147816288404606 0.00216450216450216 0.00078708156828485 0.00565386624040257 1 1 1 1.397435416981 Sc:Vv 0.328986194944019 0.286423632282472 up 10133 M439T217 439.119690540634 439.117765385122 439.120882532896 217.194 214.118 222.661 14 14 5604 7064.10810198103 1255.92407589867 1294.11059061686 1098.24608090049 956.740423905222 1538.55570051405 22027.9326 12512.4409523809 8736.70964705883 13468.91108 8695.08 10286.3465454545 12420.8681818182 10279.599 1782.42054519653 1290.79497070313 1249.40751378676 1240.99843343099 724.709051513672 1905.05874633789 35140.0290434783 37558.833375 15253.8737777778 11560.9149642857 13905.8293333333 16305.8703478261 [M+Na]+ 416.131 154 4 71 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M439T250 3.40986788312638 0.0242512951007967 0.00216450216450216 0.0438447603413911 0.00565386624040257 1 1 1 1.0907851910269 Sc:Vv 0.253618372101559 0.0816172966323384 up 10140 M439T250 439.177290593367 439.169732096021 439.181066565439 249.986 246.421 253.92 16 16 16062 12791.0340621948 11650.7234161377 11334.6031510203 874.9 26823.5960388184 23165.0986735026 21390.0984375 26986.5286046512 21851.8438095238 21214.5811111111 22997.864047619 36668.7901 36725.6871428572 32053.2209499999 20033.7264837968 17887.5759506226 4242.5861111111 21946.3002387153 27413.5315254613 12909.4190320467 61087.3198571428 62265.3019047619 74640.6782608695 81156.7989999998 100270.999636364 75692.5 68 6 113 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Morusinol;O-Demethyl-N-demethyl-staurosporine C17868;C21128
M439T259 0.353631601028177 0.028094985976679 0.0411255411255411 0.0496263146225683 0.0676525796856005 0.861111111111111 0.611111111111111 1 1.22644660735218 Sc:Vv 0.40412178223009 0.193721108107686 down 10143 M439T259 439.208241637058 439.205468285618 439.209558124752 259.472 256.387 264.764 24 24 16029 33210.82675 26856.1093333333 24048.3454545454 58473.36 65925.9583793103 53080.9266 18730.4491 10367.2275714286 21962.1722307692 19731.6476190476 25569.3511111111 30580.3588888889 36726.173969697 40225.2489473684 51232.1647499999 32680.1658378379 26171.743255814 46321.98375 59306.7968749999 24811.0485 56066.7300931869 2079.30600000001 3323.32633333334 8723.62488235296 101372.006725788 9626.85423913043 42 6 66 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 7 Kurarinone;Methylprednisolone;Deoxyschizandrin;Hellebrigenin;Magnosalin;Arenobufagin;Atractyloside C17446;C08179;C16951;C16969;C17847;C20035;C17860
M439T31 13.9697920083157 9.98192871935254e-05 0.00216450216450216 0.000590626753665968 0.00565386624040257 1 1 1 1.52956663318244 Sc:Vv 0.14806771883133 0.142593906951233 up 10139 M439T31 439.171806699013 439.161215497903 439.174288191562 30.607 29.254 42.745 19 17 13620 2572.80394973755 2078.55042472252 3482.78696318234 2444.71422917502 1306.07839175633 1785.04155273437 15063.6026666667 12733.616 8498.57592857143 13306.9580769231 11276.6115 11967.0305882353 11971.4074615385 10621.4547692308 3733.29155327292 1584.2236 1411.13636067708 1473.75333333333 2361.69230769231 1162.3767258962 13483.2664705882 16110.0871875 57220.51815 48388.8011764706 56635.2066666667 41672.450625 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Morusinol;Erioflorin;Cinncassiol C17868;C09413;C17648
M439T32_1 1859.04642454532 1.05755185012138e-07 0.00216450216450216 7.05862916289309e-06 0.00565386624040257 1 1 1 2.96929889429877 Sc:Vv 0.402005838075122 2.38929422511714e-09 up 10144 M439T32_1 439.208829649036 439.1986517403 439.211249404559 32.4365 18.239 45.057 24 21 106571 7262.63252467494 1899.15916 3296.023 1557.87625 1895.914125 5348.91625391642 65706.0783157895 61908.4287272727 60482.1929047619 64175.5122181818 67720.4331428571 66858.75 749.890217391304 64929.9956097561 1352.44784210526 15280.8186379094 8255.39439296722 5931.86 1929.12454545455 8813.47283352123 113184.6485 95932.85 313688.61952 184631.694176471 378743.854736842 334420.689346154 [M+CH3CN+Na]+ 375.182 2 8 721 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 (4-{4-[2-(gamma-L-Glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine;Cyphenothrin C21070;C12962
M439T33 4.93103115476926 0.000196461297882411 0.00216450216450216 0.000967251038192424 0.00565386624040257 1 1 1 1.19532974652546 Sc:Vv 0.344799833054699 0.279247003427885 up 10150 M439T33 439.282061670643 439.273487782133 439.287131656812 32.7365 31.025 39.254 14 14 17209 1616.07142857143 2437.98573215191 1702.03690831801 1306.88248596191 1353.25151443481 2500.19382578532 4341.51702439024 1884.5645 3893.32230136269 4525.95555555556 2770.96666666667 1924.272 3738.83571428572 4993.49210604499 1757.3189 3387.37525736491 2330.07993062337 2551.60506248474 2535.81920471191 1161.20619099935 23253.5485714286 32483.2 12717.8146666667 10944.0853846154 9217.03666666667 17743.4976774194 [M+3Na-2H]+ 372.336 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 A-Nor-5alpha-cholestan-2-one;B-Norcholesterol C15292;C15378
M439T370 0.089521752974115 7.25349089307548e-05 0.00216450216450216 0.000470117378334556 0.00565386624040257 1 1 1 1.58658107379785 Sc:Vv 0.161034522683617 6.83981263465636e-09 down 10124 M439T370 439.015298955476 439.004259018488 439.016787588761 369.799 355.205 374.763 19 19 9569 18506.7541176471 13870.0988235295 34836.8576470588 5541.24714285717 15284.0254615385 17943.91385 8156.25 6906.79535714286 7557.1414666667 9524.96000000003 9290.52249999995 8070.84153846153 10955.3931111111 9629.8289 3214.59440612793 1621.3675 2249.13082122803 11824.9407692308 2276.533125 5433.56619999999 2900.71607384315 2267.36546107701 3022.04428536551 631.725789388021 4972.63178571427 2381.57678222656 [M+K]+ 400.056 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bis(glycerophospho)-glycerol C03853
M439T43 5.87536806938502 5.0965178217314e-06 0.00216450216450216 8.15234830341443e-05 0.00565386624040257 1 1 1 1.16557733150456 Sc:Vv 0.0447733372839904 0.0425515230969473 up 10148 M439T43 439.230414008169 439.22817206455 439.241075398385 42.717 40.558 57.353 25 24 28832 17563.5114285714 9847.24966666666 14105.8369230769 9665.1667714119 13387.8615789474 6399.83076923077 112736.048388889 128098.04085 115566.1692 119418.143625 123992.275421053 117756.3177 120600 111676.66335 25707.5180909091 20098.305 13209.2772777778 7927.32 19451.6821428571 12934.981 123934.59 147648.5728125 47111.5521988869 75371.5317894737 74347.3349473685 74485.9667647059 [839][M+2]+ 77 3 101 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Atractyloside;Distigmine;Fenpyroximate C17864;C16823;C11098
M439T468 0.211984215668044 0.000344011470562145 0.00216450216450216 0.00146700865411648 0.00565386624040257 1 1 1 1.22136535829385 Sc:Vv 0.259655966704166 0.248113503418225 down 10136 M439T468 439.140805048808 439.139443603631 439.142797091026 467.686 466.005 482.57 13 13 7177 9151.49354104435 28837.5031578947 26360.8201904762 11410.476 14706.73505 11051.547 8088.98995238096 15291.1270816327 12948.3788148148 8903.14457533095 9992.61473684212 10674.6439411765 16767.7187368422 10998.3579392206 11851.3424265008 7941.65264892578 14001.1611906353 14257.2960000001 8353.99066009521 8210.52385406494 6589.01616075304 9820.93923076926 3676.98590446921 3289.57903693704 5390.42895507812 4509.59347052323 [M+K]+ 400.174 37 7 30 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M439T508 14.6968421544541 5.52658612138745e-05 0.00216450216450216 0.000391658065275179 0.00565386624040257 1 1 1 1.46193100359909 Sc:Vv 0.34623077965435 2.29601074040022e-08 up 10121 M439T508 438.977260243843 438.972494379808 438.978741753471 507.71 500.395 511.595 15 15 6902 539.025982943448 1474.08071664663 836.700531005859 1185.67020961217 1446.39817592076 1369.57233973912 15426.928 15121.3821818182 14259.0583684211 13063.4959090909 8116.33578947368 9775.43149999999 14691.4400000001 3730.48990909092 4144.81344134991 736.983824356743 870.048000000002 1332.9150501598 1433.244140625 1677.16128200955 49480 54595.7671111111 14080.4166666667 83185.2567534247 10454.1464210526 11686.8074782609 [M+Na]+ 415.986 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M440T180 0.108814991306069 0.0045763997649999 0.0151515151515152 0.0109528743424959 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.323316321137 Sc:Vv 0.387558979531261 0.171464754752948 down 10163 M440T180 440.159971884639 440.154379209479 440.160891328253 179.769 170.331 198.016 31 23 20109 23354.1746428571 184061.176 243744.976571429 175842.838954545 75614.1879310345 9917.62590909092 30585.8978947368 23350.5756956522 55666.5452307693 58316.5341818182 58765.5284444444 26308.717037037 29005.6417083333 52676.9651358025 48122.0012857143 52407.9390921053 55101.9535384615 19171.78875 21829.1057692308 54613.1770689656 4809.35933333333 24198.0116332372 18016.7216250102 5874.21874074074 5206.44705882354 18224.2102164132 [845][M+1]+ 107 3 171 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Bifenthrin C10980
M440T277 0.164937838315793 0.00353293778352084 0.00216450216450216 0.00890964168186498 0.00565386624040257 1 1 1 1.31403544544564 Sc:Vv 0.371961940652914 0.137195662046976 down 10157 M440T277 440.076100831515 440.072118876084 440.082205319009 276.972 274.715 281.944 16 16 6241 25323.8035555556 8463.7462857143 13947.786 12561.7324846056 19735.875 5816.82179999998 9336.49199999999 9397.05671428568 4428.90372727274 6551.49173684212 6691.58636363635 5242.87500000001 5248.43157894737 12288.462395919 11162.4644444444 11176.204191509 12888.54 3098.18825000001 6593.46389770508 26905.7163809524 5619.52629937066 3866.87908380682 1047.30363132643 7040.03630795686 538.040660028872 4058.89195760091 [836][M+3]+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M440T30 22.6006791751352 5.29383023336373e-06 0.00216450216450216 8.35430363136341e-05 0.00565386624040257 1 1 1 1.84525647840945 Sc:Vv 0.260079553788111 1.09769646462947e-07 up 10164 M440T30 440.175358437362 440.172591204676 440.179421006273 30.051 29.097 39.512 17 16 4972 771.926863670349 452.67451210022 1036.31918948037 741.674477210412 567.575025558472 136.762225468953 5679.86883333333 3776.44474418605 2911.5422 4208.64888888889 5552.47308 3525.35909090909 3435.09833333333 2921.0295 3430.94125 1211.18426322937 451.832408905029 1944.5092585637 2129.14285714286 594.319583098094 5418.5494 5331.95285714286 15484.24 11881.85625 14466.3915789474 12100.3894 [M-2H+3K]+ 325.299 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Oleoylethanolamide C20792
M440T43 7.46820022240924 2.40877291087234e-07 0.00216450216450216 1.10624777785649e-05 0.00565386624040257 1 1 1 1.32613293902441 Sc:Vv 0.104423866000463 2.28833632476756e-08 up 10167 M440T43 440.236652494992 440.232332831933 440.244236836543 42.698 40.048 46.76 17 17 9569 2700.23538461538 1784 4228.62733333334 2307.61818223841 3451.17358536585 2128.119 28305.2278421053 29516.5085517036 23481.2854267302 30782.4993888889 31899.6074117647 24675.0938993182 30223.833 27260.5427764893 3767.30307692308 5046.53625 2742.45107692308 3436.05010958904 3046.93333333333 3993.23294117647 32824.899210612 42501.4278 20039.7217178345 20165.0728125 27315.9193897247 36693.7645248413 [839][M+3]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Batrachotoxinin;Blasticidin C20032;C02010
M440T477_1 18.0646844482416 1.71675900176073e-06 0.00216450216450216 4.06485356237047e-05 0.00565386624040257 1 1 1 1.39144453693963 Sc:Vv 0.532971994094104 2.42184141040141e-09 up 10155 M440T477_1 439.983754711536 439.981510473736 439.991951869558 477.0495 456.372 492.077 20 16 10812 4352.41375316273 2131.24728116122 1637.22628506747 2887.59694671631 3476.5712483724 3826.29699707031 18653.2591428572 26935.6937037037 30534.4256666666 30168.6095454545 28740.1411363637 48025.4459259259 60017.731142857 6461.492 689.257199999995 1197.24006398519 2056.41350301107 703.949999999998 1149.2312330163 1925.09096095873 89131.6360769231 114838.550357143 31304.5455 36384.010125 17910.5676190476 38337.076521739 [846][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M440T477_2 39.5388297615535 0.000138895813605881 0.00216450216450216 0.000756017629890901 0.00565386624040257 1 1 1 1.77020898948902 Sc:Vv 0.539639938815612 1.87236913536082e-08 up 10171 M440T477_2 440.48485613248 440.482205329908 440.486797113409 477.464 474.206 480.007 15 15 10812 186.05511795847 138.035628469367 0 648.324607447574 492.782525313528 789.723517523872 10286.2584146341 20979.9598749999 23564.6691000001 28622.4453939394 26068.01828 37685.3902857142 45797.7614285713 5163.82331250002 546.997099999997 111.864135742188 171.015854779412 436.896787944593 166.508681447882 326.654443359375 80237.9758965517 94028.0692592594 21486.4607777778 27143.5955454546 13846.3578947369 31003.8084 [846][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M441T258 4.42699406376977 0.00225962830367681 0.00865800865800866 0.00628048462560953 0.0176845392272772 0.944444444444444 0.75 1 1.1340068439557 Sc:Vv 0.431188188362344 0.281556179968891 up 10194 M441T258 441.207977691188 441.202984695884 441.209811759529 258.459 243.91 260.648 25 24 3176 5236.36199999999 5278.73571428572 6726.44066666666 15981.11775 8749.01342105262 15248.3508292683 3913.6865625 15046.8413391113 13092.1664285714 13509.1108882509 20973.0328767123 21824.4888970588 10854.3352 9829.31840000004 17297.04625 12445.1192903226 22187.6078604651 12710.23065 15957.9235294118 8028.53408000001 6769.79666666669 34102.7876417911 16028.8915714286 26453.3066470588 33207.563 14923.0125 [M+K]+ 402.246 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M441T281 0.0374603480158589 0.000707555150180834 0.00216450216450216 0.00254473108004774 0.00565386624040257 1 1 1 1.94419257417648 Sc:Vv 0.577890176234843 0.146391820594544 down 10178 M441T281 441.054301960977 441.05283506918 441.055473916885 280.841 279.579 298.565 17 16 12702 78186.1595172413 16798.1647826087 9402.80434782609 11886.392578125 35422.1777777778 10207.3525454545 24476.268 20458.6039285714 7480.45875 7340.79000000001 6474.13800000001 7339.20153846156 11577.72 7541.9078898112 16389.02 7201.89733886719 17513.05 15096.04272 6952.25720000002 28726.4225202288 7625.30648803711 2099.8541937934 166.415405273438 3305.43253173828 177.917419433594 1068.05489214729 126 1 28 TRUE TRUE 0 0 1 0 - - - - - - 1 versiconol acetate CPD-10172 4 Muscapurpurin;1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone;Frangulin;Versiconol C08563;C04719;C10349;C20506
M441T32 14.6995947417419 7.5460203128909e-05 0.00216450216450216 0.000481636069898481 0.00565386624040257 1 1 1 1.63808009805997 Sc:Vv 0.182437588814967 0.133789467037696 up 10193 M441T32 441.187301349294 441.180436636594 441.189824607887 32.488 31.025 46.76 19 18 12427 1265.38884429932 1586.84666666667 2030.0335483871 873.754 328.509764621132 3143.04559908415 11859.65625 11178.0388333333 9196.5078 11622.1825 15327.4918333333 15354.7697368421 13471.6424615385 14456.594625 5466.3148765564 2721.47553253174 5342.81620817184 1478.02442857143 872.222157382965 3334.03853252956 11564.5142857143 17680.2362608696 42706.5133333333 31610.3241666667 51658.8182352941 39117.1088846154 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Sertindole;Gomisin;Biondinin C07567;C17820;C17852
M441T344 0.048737618927389 0.000435635155083996 0.00216450216450216 0.00174825796637428 0.00565386624040257 1 1 1 1.82179662597154 Sc:Vv 0.0993678176295402 0.0747196162121418 down 10173 M441T344 440.937488863307 440.93665110657 440.938859887424 343.872 340.676 346.924 20 20 12499 42431.8758823529 9749.25487500001 11792.228 13012.5647777777 20788.0782352942 25962.3733333333 23967.5472631579 20499.6195000001 19697.2338823529 23501.9882352941 23715.9447368421 23324.53725 22600.9219999999 26066.06585 25277.7768421053 22062.2737499999 47774.6220000001 12867.75 4882.81555555556 33381.0522631578 275.453269958496 409.52630936472 978.301115036011 822.816005706787 0 163.996250152588 [847][M]+ [M+K]+ 401.974 4 8 46 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M441T43_2 8.2248358136247 1.82279664221695e-06 0.00216450216450216 4.1951744080587e-05 0.00565386624040257 1 1 1 1.31760187382558 Sc:Vv 0.0654287532143547 0.0597481900318081 up 10196 M441T43_2 441.244369089263 441.238725839919 441.246469489751 42.8915 40.048 61.508 28 25 14695 7695.04 2191.96211764706 6540.83333333333 4796.306 3852.098 3719.50882352941 40872.65975 46932.3408 41592.7602941177 46154.5301875 48136.78645 44626.302 45941.5695 45491.632 7822.05454545455 2906.91907142857 3951.8448 3848.68156521739 2632.45818181818 5821.4 41372.150625 46781.76675 34480.2817978859 53072.7615 84352.9838181818 55503.3111111111 [839][M+4]+ 77 2 238 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tirofiban C07965
M441T477_1 24.4018552923075 8.72127403641471e-07 0.00216450216450216 2.56982503373754e-05 0.00565386624040257 1 1 1 1.5797613289908 Sc:Vv 0.585760663276362 2.26768030010907e-09 up 10175 M441T477_1 440.983742933019 440.981902514583 440.984567952459 477.3285 474.206 492.077 16 15 14239 3608.05170926181 2411.22697310014 1435.86324518377 2146.09514363607 2495.34592692057 1145.51999999999 15499.2095 22983.6603157895 30579.58948 33294.6493749999 30996.4316 52063.0507142858 65332.309090909 7472.52 3229.78386124321 1102.8910144043 2395.76029314314 1822.22282155355 978.176970108696 3722.37265523275 109411.436244444 115498.835357143 28563.7353076923 37355.9483333333 16497.0324999999 45558.5803200001 [846][M+2]2+ 120 1 118 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M441T477_2 28.5824141338966 0.000594519001282263 0.00216450216450216 0.00223315012718069 0.00565386624040257 1 1 1 1.62241740302042 Sc:Vv 0.724267559740625 1.89540811371796e-08 up 10199 M441T477_2 441.483852533343 441.481735737953 441.48507047801 477.2125 474.662 480.069 14 14 7941 178.187950497582 108.070770263672 0 917.596552068537 0 1174.07659330822 6841.03584000002 13872.792 16441.04 20078.0013333333 18872.7578260869 43891.1069795918 42975.38525 3768.4542857143 855.592549641927 57.9148615056818 0 576.611073811849 76.0555197975852 442.968892877752 62860.0378064516 69447.1322222223 16987.7242105263 25135.2524583333 9594.08842105265 24370.09305 [846][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M441T510 23.6204205495633 2.71324115787079e-06 0.00216450216450216 5.43434008400117e-05 0.00565386624040257 1 1 1 1.90150397748841 Sc:Vv 0.487771367169581 4.0241340775192e-08 up 10174 M441T510 440.966721608135 440.965068402733 440.969951708564 509.525 503.22 513.817 22 22 6835 1234.9554285714 2378.90999999997 993.0625 880.570628574916 2128.22049999999 3243.39285714286 5858.32352941181 30607.3272272728 23518.6276756756 19704.04425 23071.4014285713 15053.703 5683.71388235292 17037.898952381 2854.13205437911 3014.99299999998 4057.55279999999 2727.99750000003 1494.04248046875 1504.24320000001 8037.0005625 23714.5590624999 18338.3412500001 19822.4260833333 26665.6064761905 28878.4957241379 [M+CH3CN+Na]+ 376.951 [M+CH3CN+H]+ 398.933 [M+H]+ 439.962 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M442T235 0.124099905027764 0.00103756442265271 0.00216450216450216 0.00340744271428155 0.00565386624040257 1 1 1 1.1456884138359 Sc:Vv 0.323246089818708 2.34002474706634e-08 down 10201 M442T235 441.886710578913 441.882727680004 441.89139809404 235.266 233.3 238.925 13 13 1163 2730.5785 0 3185.13259183444 1240.3378 484.758275349935 475.840213482197 838.6 974.940928571429 907.453624999999 1550.24999999999 1954.1236 1339.13454545454 1657.58 1773.5565 2684.25639130435 6054.2765 69.0965104536577 608.779999999999 531.173076923077 149.893798828125 196.995438639323 0 187.676369803292 213.355690696023 85.1263427734375 249.856399536133 106 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M442T33 28.4173675097946 0.000693532053276778 0.00216450216450216 0.00250733590109935 0.00565386624040257 1 1 1 1.65947531728607 Sc:Vv 0.131044599421412 0.123110636448824 up 10215 M442T33 442.229816846643 442.227380615752 442.241588839939 33.035 31.654 45.34 15 15 47115 1026.06009244919 1063.14644444444 1010.7525 1922.49892919204 1012.05 864.52808380127 12174.4446923077 16298.6874285714 15502.003 16501.5288235294 12503.33 15822.2493333333 17637.6888888889 14595.7957142857 2165.68136094746 1678.37829589844 2250.65426007439 1410.19626123765 1034.98925 1343.55220660041 10910.7974885305 11685.2892482281 66964.6773714286 14144.1147202884 104242.674666667 63300.3156818182 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Benazepril C06843
M442T435 0.0864674731180283 4.24314412045169e-06 0.00216450216450216 7.23659403377145e-05 0.00565386624040257 1 1 1 1.54428166188519 Sc:Vv 0.187153137143757 0.189306916477648 down 10205 M442T435 442.041907065064 442.03385175484 442.044850733505 434.8345 432.408 436.038 14 14 2392 2562.30857142857 4026.10346153845 1899 6139.54166666667 2605.44 2283.59559326172 1905.16254545456 2098.74852405895 2547.4062278054 2108.36666666667 2000.885 1713.89561878551 2794.02692307693 1644.16285714286 1345.88842105263 1634.84348089045 2278.79729999999 5574.49735714286 5655.26904761903 2778.78272727273 867.510653686523 324.499923706055 178.270833333333 336.092366536458 221.633477783203 318.416345214844 [M-2H+3K]+ 327.167 7 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M443T255 0.269545106836241 0.000367393194405858 0.00216450216450216 0.00154210702842902 0.00565386624040257 1 1 1 1.04802932785538 Sc:Vv 0.0355358190511106 8.68163517695065e-09 down 10236 M443T255 443.158120193675 443.152369521025 443.162748166671 255.007 251.654 263.881 27 26 33683 101227.421 69740.7533333334 124819.254285714 47943.7257142857 45424.84395 68197.1202631578 58950.4628 55229.0828571428 55597.7115000001 53189.5287894738 54558.6099999999 55692.9356500001 50657.1640000001 53256.8214285714 63511.1470500001 53510.4984 163321.4836 46501.314060606 12418.9015263158 122232.6603 44251.0016190476 30593.1533333334 19147.2086666667 10319.5206190476 21976.3355769231 19149.4692 [853][M]+ 52 14 95 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M443T27 0.0365758638768607 0.000619869680928636 0.00216450216450216 0.00229994682391338 0.00565386624040257 1 1 1 1.82851609674545 Sc:Vv 0.25198528236169 0.253868710014059 down 10223 M443T27 443.009658326741 443.007886100561 443.011393568 26.916 25.704 29.329 19 19 5183 11162.0205555556 1909.761 4845.41714285715 3927.52333333333 6159.4404 863.814142857143 2868.76133333333 2445.1 4101.1418125 1906.93883333333 2319.28166666667 3373.89814285714 2409.86922222222 2755.16030769231 2249.475 862.692571428571 187.955778939383 1005.29 3093.05615384615 2236.40514285714 11.4944062914167 467.846907479422 170.222816467285 457.087013789586 147.072789510091 110.738611221313 110 6 52 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M443T274 0.257009200470744 0.0021402878602323 0.00432900432900433 0.006024267266639 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.05351514690603 Sc:Vv 0.320324564684673 0.259605718029884 down 10230 M443T274 443.122552866064 443.116890461074 443.12367813959 273.935 272.015 278.613 13 13 8202 20915.9672666667 35294.8779130434 45814.6624545454 18686.6556440081 22443.0463157895 8192.00462500002 20097.5359090909 15426.2858333333 12947.1305238095 27534.6590163934 16864.4631578947 13098.6882990057 12044.40268 12384.7587724165 16605.596525828 16156.3652069092 30122.3395652174 17991.5898947369 18213.6288299561 27609.4418333333 12786.4561961781 7726.70854120669 5113.1882019043 7428.42875289917 2044.40724690755 6088.52711486816 [M+H]+ 442.108 15 1 16 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M443T405 0.219902287002866 0.000575936139580316 0.00216450216450216 0.0021840508770487 0.00565386624040257 1 1 1 1.15128609600081 Sc:Vv 0.232962231375357 0.141305906755749 down 10242 M443T405 443.259097929737 443.25500977638 443.261656392456 404.672 402.755 407.275 13 13 3759 7514.8464375 4994.144 12647.5030769231 5064.32238888889 8554.46550000003 2433.43741607666 3147.5925 2886.26861572266 4572.18494117648 3533.26606445313 4907.18823529411 3404.46038818359 3113.6 2634.44999999997 1253.07899999999 3157.97875569661 1784.73434089212 7603.39058823529 1039.36562751321 4787.87200000001 1467.98204040527 1987.06210545131 1569.88998413086 998.185760498047 1128.26244544983 1150.10498453776 112 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Tingenone;Testosterone;Androstane-3,17-diol C08638;C14667;C14624
M443T415 5.81727113664071 9.01007754839905e-06 0.00216450216450216 0.000117236380924266 0.00565386624040257 1 1 1 1.35885373293697 Sc:Vv 0.306486389973608 3.9314980832788e-08 up 10238 M443T415 443.201155122718 443.196257345358 443.208103892302 415.4035 406.581 417.318 20 19 2734 4092.54153846154 3150.44916666668 7701.84703281947 5502.42392419886 3543.25500000001 5682.15846252441 11629.8183703704 10311.3714468085 11303.056 7678.14696969697 8175.36000000001 18006.5959115044 8848.93823809522 9435.90000000003 6485.40545545305 7251.07318725586 3671.37647058823 5342.05131748744 4492.89920780577 4452.54740000001 19978.6636363636 17234.9880857143 35169.1876901408 21884.655 20391.1622727272 19050.1708461539 14 1 25 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Estradiol-17-phenylpropionate C14645
M444T201 0.0320261991772831 5.60880544673736e-06 0.00216450216450216 8.65390100226918e-05 0.00565386624040257 1 1 1 1.95648190111295 Sc:Vv 0.244166034008054 0.187887747827999 down 10262 M444T201 444.206438707106 444.201550095782 444.207438792291 201.054 188.864 204.976 31 22 64141 208546.362 95194.9279999999 336220.42 77856.0847954545 94550.2478947369 93342.7540000001 51357.1519499999 68764.6966842105 40320.3584999999 54850.1776842105 51650.1981000001 68723.8734210526 49666.0025 82337.9641025642 25976.073 14465.417 17629.20425 28038.5124324324 7251.24947368422 71582.44 13289.3838554051 14251.4270152216 3177.28558823529 6533.3859375 1962.24082352941 7737.44674072266 [854][M]+ [M+NH4]+ 426.172 99 13 222 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 UCL C13788
M444T230 0.0532741782969846 9.78297623368377e-05 0.00216450216450216 0.000581489575809904 0.00565386624040257 1 1 1 1.67780077293706 Sc:Vv 0.190970141831207 0.0505712473897355 down 10263 M444T230 444.206407567871 444.203220767051 444.207456662417 229.8375 226.334 239.111 24 20 31185 52644.065 46632.1614 224369.240489362 17239.7647058824 42878.88 44812.48782 19578.3577647059 26529.5316 25331.6241 29768.6608965517 32373.4229411764 24740.952631579 28029.4255769231 35064.0309803921 12640.5113103448 8207.27947368421 9761.00277777778 8007.83379545666 3320.49066666667 45971.2111764706 7281.0369140625 7305.43878728693 3237.44319948943 6267.06789473684 3081.58536783854 3377.52748362223 123 12 73 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 UCL C13788
M444T323 0.10993406033431 6.49793356269753e-05 0.00216450216450216 0.000435515016530151 0.00565386624040257 1 1 1 1.59913815230899 Sc:Vv 0.0525109702728831 0.0498712908350752 down 10253 M444T323 444.034067354186 444.028452297851 444.035943375099 322.934 310.089 326.303 27 26 22426 83764.0155263161 45375.4544444445 55530.2852631578 53163.7961999999 65299.3421052632 52039.5913684209 31230.1021538462 29086.5402941176 29408.963631579 32694.6901333333 27639.1808 29730.4157499999 29463.1945714285 27225.7766666667 31297.3756666666 47962.0155 34040.3293846152 37849.0320000001 24413.8523076922 43968.0322307691 19234.4738888889 9601.18061538461 4784.04621052631 3389.07999999998 6892.46450000001 7022.56466666665 [M+Na]+ 421.043 93 2 24 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Ro;Flumetralin C14126;C18849
M444T384 0.196658610058157 1.21669030408113e-05 0.00216450216450216 0.000140793581742931 0.00565386624040257 1 1 1 1.34121037005763 Sc:Vv 0.14344140506543 0.136331896612434 down 10256 M444T384 444.100207073319 444.096766879697 444.105306166733 384.0615 361.283 387.427 28 26 9236 33799.2822857143 26606.043 40886.1219999999 18410.5863529412 24132.4693617021 23767.7178947368 16012.1631428572 15361.0507 13559.3954736842 16107.371 16453.5559259259 16652.4996206896 11644.3440000001 18500.4565882353 21757.64 17144.764 24013.6940000001 12041.664 8956.10579487179 21782.0657894737 4450.65047058824 4740.9088235294 7462.4161304348 9075.93041463414 9207.19800000001 9051.02175 [M+K]+ 405.137 160 5 42 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M444T43 7.1673684377069 0.000474163444383007 0.00216450216450216 0.00186946331844769 0.00565386624040257 1 1 1 1.34657123950257 Sc:Vv 0.257814763428107 0.259703308396674 up 10265 M444T43 444.235675705712 444.233166680633 444.238576657025 43.0305 37.085 60.902 24 20 12841 3248.34643268585 2994.38430574205 3187.66925135526 1421.93333333333 5745.66 2602.07682952881 8458.36077419355 5715.3128125 9386.67573529412 9913.22351515151 12485.3044810127 6011.1315 8638.71304347826 9732.73873076923 10448.4106666667 15647.5806 3200.81454231626 3204.18 8030.48428571428 3513.61117536371 26104.0982631579 50201.53852 52443.1028 7797.93055555556 21250.8266666667 30063.0568421053 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Proansamitocin C12177
M444T510 17.9848720792435 1.30466744653544e-05 0.00216450216450216 0.000147490145854973 0.00565386624040257 1 1 1 1.76158202914634 Sc:Vv 0.5070928494813 7.68359793438287e-08 up 10248 M444T510 443.929749858968 443.924952221435 443.933219055864 509.559 503.87 513.81 20 20 6493 1363.76699999999 2164.09999999997 733.650970458984 599.011458333333 1944.15116666666 1954.82142857142 1698.75200000001 22382.7352941177 21837.7822222222 18640.2962941177 21965.8342105262 12715.3844210526 6838.02216796875 14328.351 977.875714285711 2072.90584615385 4315.25000000001 1771.66967055377 926.81279296875 1380.62802124023 6485.3525 15866.8107096774 12857.2380769231 13963.8397058824 22285.9148571428 24094.5020869565 [M+H-H20]+ 460.928 90 2 65 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M445T159 6.75130437109515 0.00316235022904637 0.00865800865800866 0.0081534543076531 0.0176845392272772 0.944444444444444 0.804166666666667 1 1.19293408480942 Sc:Vv 0.278290430768692 0.133860969571785 up 10290 M445T159 445.196347656404 445.190888498835 445.203921861079 158.882 129.437 178.481 23 19 17681 13034.4109741211 9633.16886901855 4943.415 13387.7600689655 3265.024 7178.37797704236 12532.2079411765 11835.5260555555 14111.5217142857 15764.431 22603.7877464789 13641.846 11858.2773888889 10108.3331666666 6904.8994686729 7276.71302393863 9315.57115797563 1481.67692307693 2175.42857142857 8847.14450218564 31736.2234545455 20691.3863 107267.825238095 10527.2996666667 67238.7864000001 47453.2486842105 191 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Fludrocortisone;6alpha-Fluoro-17-hydroxycorticosterone C08186;C15256
M445T201 0.213970215642034 0.000427608926265743 0.00216450216450216 0.00172264576745312 0.00565386624040257 1 1 1 1.18167479549617 Sc:Vv 0.294524224556715 0.166864629217044 down 10292 M445T201 445.20962877394 445.20588120927 445.212443901478 201.4105 190.539 204.976 22 18 16062 43344.324 19407.174 73256.4875 18744.1584 20268.55 19509.36 14646.3947894737 18970.9322105263 13528.4075789473 11376.4155555556 19258.7654893617 12978.6958695652 13413.02685 24878.715 12891.96 5098.65739077613 27066.3063070124 4964.47043478262 5062.49525373134 14984.8868421053 12280.1068699049 17799.0101869003 9468.18350791931 8314.15107421875 7910.2626308865 8555.47891845703 [854][M+1]+ 99 3 175 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Mitoxantrone C11195
M445T215 7.01929620950109 0.00111636084939086 0.00216450216450216 0.00361273176611295 0.00565386624040257 1 1 1 1.26109871400226 Sc:Vv 0.495601929352845 0.0834621707903752 up 10288 M445T215 445.16062451002 445.158391266284 445.162018635438 214.6085 208.104 225.58 26 25 62183 34356.2273684211 29568.6047058824 33795.8857894737 9355.67999999998 8933.66968421054 5982.98166666668 36564.5202222222 37656.1113157895 61278.5123684211 103101.157894737 81458.8055555556 36925.3133333333 31183.2121052632 38987.7325000001 15767.7762631579 6800.95714285715 25539.7772222222 4623.08166666667 1463.10677083333 24165.6802499999 221989.327263158 188791.885 43049.5 122075.016 43669.3333333333 51835.2545454546 [858][M]+ [M+Na]+ 422.173 69 18 194 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 7 Tetracycline;Doxycycline;Isomontanolide;Nigakilactone;Nigakilactone;Picrasin;Argentine C06570;C06973;C09486;C17033;C17034;C17052;C10753
M445T27 0.0971011054345645 0.000704067579872038 0.00216450216450216 0.00253529021027735 0.00565386624040257 1 1 1 1.39474978773698 Sc:Vv 0.14208495845585 0.117162780261093 down 10275 M445T27 445.005243689856 445.002285611933 445.009794039874 26.856 26.029 29.329 15 15 1076 2451.58333333333 320.416 1256.48727272727 672.735 1410.98142857143 218.98420791626 765.238 589.081777777778 822.705625 688.86 578.1041431427 823.486666666667 800.0115 653.47 658.4896 279.935330200195 38.5659519195557 261.596206665039 758.18 656.274272727273 205.35029296875 0 54.0637451171875 244.886749649048 44.055567741394 56.2517881393433 110 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M445T32 20.155337605676 4.26829729578402e-05 0.00216450216450216 0.0003310182803861 0.00565386624040257 1 1 1 1.78949956862638 Sc:Vv 0.105813745385724 0.0745856021243224 up 10297 M445T32 445.271736735177 445.267334177853 445.275307286911 32.4315 31.025 43.919 18 18 24108 1549.95632171631 1650.5775 1218.87438474383 1368.035 2754.02037620544 1711.30622155326 10981.0772307692 9506.3175 8754.05642857143 8677.11461538461 10532.6533333333 9081.83266666667 9772.77214285714 11217.0923333333 5931.385 3242.41573742458 3347.90765380859 4568.2 2649.60819889949 1752.03317805699 62083.975 80333.874 57403.91475 11905.9632142857 35642.142 62029.4625 [M+H-H20]+ 462.278 [M+H-2H2O]+ 480.285 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M445T323 0.0918951687973191 1.46181019674425e-05 0.00216450216450216 0.000159874441703462 0.00565386624040257 1 1 1 1.65318944513958 Sc:Vv 0.0543473184003386 4.18902337983532e-09 down 10277 M445T323 445.030924446655 445.029133600876 445.039638950858 323.258 309.664 326.993 27 26 95379 318539.803200001 163431.254499999 200116.809346154 201018.321894737 245823.837777778 191281.823473684 117014.836842106 110114.011764706 107931.069 116668.182857143 113863.43375 99621.6407142856 118623.969 106144.238363636 133335.102804348 170962.4585 140343.166615384 156458.233076923 94695.4786111108 180326.9 65763.0635294116 38009.5427272726 14365.5402916666 15976.2715263158 22949.38 28104.2916666667 [856][M]+ [M+3Na-2H]+ 378.074 [M+CH3COO+2H]+ 384.002 [M+2Na-H]+ 400.056 93 5 130 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M445T370 0.0472774702635243 3.30685128444373e-07 0.00216450216450216 1.31830524659741e-05 0.00565386624040257 1 1 1 1.84074777741463 Sc:Vv 0.325449630813667 0.275692777600561 down 10276 M445T370 445.030582103468 445.028765991776 445.031716998486 370.343 366.206 373.394 23 23 35000 266383.450909092 104989.518636363 144649.678147059 169391.5120625 258692.910195652 161218.86072 40546.0191904762 40686.3381000001 74127.0275934066 36936.7210434782 35949.4930434783 40798.1008695652 36412.1576956522 29371.13445 72812.7252692307 119541.536096154 96415.2280000001 67423.1375000001 93585.386474359 93791.8439166666 15890.5185263157 15976.3376470588 5689.828125 8590.81525925927 4192.35071331522 7177.82263183594 [M+2Na-H]+ 400.056 3 18 131 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bis(glycerophospho)-glycerol C03853
M445T380 0.0446872076165793 1.63166024766282e-05 0.00216450216450216 0.000171540146876562 0.00565386624040257 1 1 1 1.6470745989104 Sc:Vv 0.130578392417313 1.46172365587127e-08 down 10295 M445T380 445.264295378566 445.260468562463 445.26784042806 380.453 378.646 382.465 18 18 8202 15086.9447058824 3265.59850000002 2183.29290962219 6988.07666666666 4343.56733049665 9491.98000000002 5950.73528571429 4757.97388888889 4953.05383333334 6603.78947368421 6168.44210526316 4982.69571428571 6405.37584210528 5887.34124999999 8826.26263999999 10381.615 14120.4898823529 4292.91224999998 10202.85 23061.110625 653.633183070591 668.316685267857 397.780175345285 206.823999023438 850.173577880859 364.324510846819 23 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Volicitin C16345
M445T384_1 0.197329578504179 4.44004798046244e-05 0.00216450216450216 0.000338532062946154 0.00565386624040257 1 1 1 1.36561377402766 Sc:Vv 0.190891195341777 0.0801591565050764 down 10278 M445T384_1 445.030296018643 445.025913703756 445.032412249158 383.8935 380.708 385.044 16 16 11169 47657.5935882352 29839.6391764707 30542.3349946675 26379.19725 25803.2074839274 30710.1866666667 19626.3380526315 19477.703368421 15041.2871596392 11927.3417647059 14861.0336842105 15529.1031111111 14161.135 10614.3578634823 17368.0917647059 25818.5537414551 15553.3283125001 8526.12440321181 10919.1532576712 10059.6789381239 14805.6928571429 9817.12305000002 3508.74615151515 5972.34213096217 4707.1477355957 6395.16222222221 [M+K]+ 406.068 160 6 102 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M445T42_1 12.8057811923051 4.62900167950574e-05 0.00216450216450216 0.000347959808239713 0.00565386624040257 1 1 1 1.58695167333599 Sc:Vv 0.232738022845398 0.102838548614704 up 10291 M445T42_1 445.196689826398 445.19490509281 445.198441835814 41.5825 38.168 46.185 14 14 26346 4819.64908946644 3537.11997375488 4818.74488366168 3589.99741662067 4532.89232526507 4759.83577069369 11372.9229473684 14999.2139142857 12357.174 17300.3416486486 15813.4189473684 23251.7225294118 17761.4809090909 16179.0493333333 5219.16077719794 4752.60007559735 4576.59389130966 3467.22488817961 4819.49020651112 4408.28315734863 39045.3164615385 46867.1263030303 103847.8842 40869.1824230769 72835.8108571428 91069.0863421053 [M+CH3CN+Na]+ 381.175 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Petasitenine C10359
M445T429 6.95453205028203 2.29018009211797e-05 0.00216450216450216 0.000212012971204968 0.00565386624040257 1 1 1 1.37152397967127 Sc:Vv 0.120489807561246 8.81819011062988e-09 up 10289 M445T429 445.191307357109 445.188353383314 445.192421351187 429.0605 427.105 430.007 26 26 20505 5297.64411764707 8567.78666666667 12843.0746612903 6256.12402564103 3818.04547826087 6792.47295 39740.602 35599.9369375 30454.4379999999 27840.336 26837.0890909091 29939.9193103448 31224.9871428572 28096.77975 7541.31063636366 3217.83333333333 8690.08636363635 9420.7037037037 4097.58249999999 7390.73 73225.0402727274 68794.0100000001 64927.943142857 53533.8995454546 95993.0086666667 78123.2761904764 [859][M]+ [M+Na]+ 422.202 [M+H]+ 444.184 56 5 59 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Blasticidin;Moricizine C02010;C07743
M445T458 219.868867562923 4.59736204076922e-10 0.00216450216450216 3.17948150078375e-07 0.00565386624040257 1 1 1 2.09622979797743 Sc:Vv 0.568673512615709 8.62166874800872e-08 up 10274 M445T458 444.976582997303 444.975788337125 444.986997879926 458.045 445.377 465.205 15 15 100462 1684.27284379439 441.936000000001 1226.71589461617 1444.16147286551 919.219886086204 1669.40402984619 2162.85618181819 203667.506307692 288423.537600001 297926.75625 300013.44 439302.985411765 608133.579666665 309388.008176471 1883.7839605158 1841.28381492978 1178.92703537714 1316.00805109197 590.870888888888 1711.77156929348 363656.883333334 502553.642636364 503218.593333333 559960.480416667 409732.938105263 471312.33 [M-2H+3K]+ 330.108 [M+Na]+ 421.994 80 15 321 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Samaderin;3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone;2,3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one;2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one;Acetylshikonin C08781;C14894;C14997;C15019;C17413
M446T158 4.02776401669994 0.004057942250237 0.00216450216450216 0.00995870205239848 0.00565386624040257 1 1 1 1.01204380756456 Sc:Vv 0.317609087415691 0.208283345056243 up 10314 M446T158 446.199392782387 446.197316719524 446.207128109497 158.334 148.193 168.232 14 13 5249 3770.42665863037 2971.17888387044 3212.39013926188 4712.68374103049 3278.11579322815 3962.1644322322 5567.93641666667 7868.18472828585 7800.07642105264 4707.9175 7568.78400268555 3714.75000000001 4045.95090909091 3956.2695 3428.71319580078 2108.37539130435 4060.21047392346 2368.13312106662 1870.44653079384 1535.02199999999 7517.90576 7911.48526315789 27471.7894736842 7042.66251273777 19899.1755789474 14541.3156 125 1 117 TRUE TRUE 0 0 1 0 - - - - - - 1 furcatin CPD-14703 1 Furcatin C10458
M446T215 6.19984339364509 0.000211971691379401 0.00216450216450216 0.00102305056467472 0.00565386624040257 1 1 1 1.26548941285622 Sc:Vv 0.43150242880669 0.105321422429939 up 10308 M446T215 446.16358782907 446.160026792623 446.167167402667 214.874 208.104 226.214 24 23 12858 7331.68105882353 7068.1 6542.22266666666 2383.29888888889 2391.85991477966 2153.80386861165 8297.02844444444 8546.32058823528 13972.1494736842 21887.8357894737 16181.5625 8516.29222222223 7992.13380952381 9409.49999999999 4552.28210526316 1822.17624324324 6823.78526315789 1066.64 637.704162597656 5377.42836842104 44760.285 41524.1284210526 14024.4917647059 29467.121 12562.56 16299.3915 [858][M+1]+ 69 1 124 TRUE TRUE 0 0 1 0 - - - - - - 1 neolinustatin CPD-14596 1 Neolinustatin C08336
M446T32 15.8763795968459 5.60296261096116e-05 0.00216450216450216 0.000394691620234094 0.00565386624040257 1 1 1 1.71965625607211 Sc:Vv 0.092976923740005 0.0896954324957015 up 10319 M446T32 446.275293705389 446.273449057846 446.279524867479 32.359 31.122 40.828 13 13 8465 634.153631650485 914.997313976288 864.423317909241 800.406353877141 899.805628458659 1333.00872890766 4099.69542857143 3726.61142857143 4187.02771428571 3975.04 4185.01804896763 3299.61216666667 4492.93039393939 3985.4275 2543.08072507381 2990.61544636318 1539.53584377582 2549.17838655199 1996.0749375 827.16034082266 21226.0915384615 29650.4626956522 22141.7513333333 4655.53846153846 15572.4461538462 24703.20125 [M+H-2H2O]+ 481.29 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M446T323 0.142935093594996 7.60136705517268e-06 0.00216450216450216 0.000104588052323162 0.00565386624040257 1 1 1 1.48674278012349 Sc:Vv 0.0529792985742743 0.0515821756709085 down 10303 M446T323 446.034172628717 446.031276967822 446.035790869549 323.2655 317.892 325.855 22 22 16292 60258.744 31240.3384615383 35462.1957727273 41330.1531578947 47699.3421052632 39095.7966666668 24047.1566666668 25263.5526521739 21706.3405384615 23493.516 24118.178117647 21658.8765 24508.2941176471 21324.7380555556 24276.9404 34441.373 26449.3028571428 27283.5196923077 18838.4662631578 36587.6952380952 15027.7207497989 7622.22984615383 4307.93729315864 5089.10409725414 8322.57144736842 6874.69446309408 [856][M+1]+ 93 1 64 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M446T371 6.49797286973093 2.14912154376278e-06 0.00216450216450216 4.56911790054592e-05 0.00565386624040257 1 1 1 1.21398561557036 Sc:Vv 0.127043427094885 0.0861768886414242 up 10302 M446T371 446.031238036069 446.022791320952 446.036982765162 371.343 354.925 384.883 32 26 145087 51426.7363636365 24785.32875 41258.8769154929 37834.7496666666 46429.9081785713 35333.34696 111564.930105263 123438.003 142243.056470588 148032.791111111 152765.421052631 137063.993684211 157989.732611111 148835.633684211 14615.818 28268.0105348837 19216.0928571429 15943.6665652174 20039.6866153846 19490.43368 363574.64 237053.4399 303257.008421052 256646.101111111 528832.18909091 411015.843 [860][M]+ [M+2K-H]+ 369.107 3 6 164 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M446T376 4.21444245842946 0.000194424101761159 0.00216450216450216 0.000961030194845511 0.00565386624040257 1 1 1 1.08962644619844 Sc:Vv 0.119647240063748 0.0576356565659701 up 10310 M446T376 446.185886104215 446.182540413553 446.188226079497 376.346 374.187 382.494 26 26 35804 19244.3585714286 11227.521 18906.9255172414 7003.68799999999 10868.3674666666 9362.36875 51211.1569411766 45468.677647059 33777.6586666667 41073.5505882353 37476.0842105264 40486.3305882352 39481.6926666668 35178.7764705883 8331.14941176472 8103.4957777778 7755.111 12585.1125 9826.07428571426 15780.8396 72126.233125 39523.6058333334 38293.2333333333 133454.529444444 56230.7526315791 66381.8294999999 [861][M]+ 3 5 84 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Benexate;4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha-phenylbenzeneethanol C13182;C15067
M446T41 6.76022391377731 9.40801243523336e-06 0.00216450216450216 0.000119837488841862 0.00565386624040257 1 1 1 1.37549154776245 Sc:Vv 0.231174421589914 0.229624464977995 up 10312 M446T41 446.20019408437 446.195813608092 446.204024752889 41.422 38.452 45.516 15 15 6889 3145.28998001762 1612.2626713344 3245.93214861552 1488.11796835194 1563.70571428571 2991.6953410273 4232.37694444445 5342.74914285714 7458.45023076923 6257.43762857143 5392.63563157895 7107.30211764706 3968.06052631579 6552.00470588235 2908.24650355748 2268.05268859863 2014.35733652115 1699.3058681488 2103.75582272074 1791.52434110641 11149.6257894737 16105.8462857143 31103.0005 17897.9475714286 21437.6355555555 27416.5363043478 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 furcatin CPD-14703 1 Furcatin C10458
M446T430 7.55400077427859 0.00053959279228129 0.00216450216450216 0.00206644705500037 0.00565386624040257 1 1 1 1.57086521346315 Sc:Vv 0.177874169385663 0.0618729255381077 up 10311 M446T430 446.19441688389 446.191148499686 446.201379984498 429.648 415.573 441.929 22 20 5468 1258.63690909091 1234.58666666667 1583.65714285713 4886.93188476562 1109.76 5900.87341308594 10328.5941904762 8952.99957692308 9152.77605882353 7601.24444444444 10203.0842924572 7336.28235294116 6239.15882352942 10247.0454545455 5277.38347417658 4840.09483032226 3413.31154999999 1873.7325 1652.520375 6357.15850552646 19439.8353913044 21280.1385 22318.3521212121 21402.363 27617.218 19761.9789473684 [859][M+1]+ 56 3 90 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Tridihexethyl C07862
M446T453 3.78762879614724 0.000235746139479753 0.00216450216450216 0.00111044365459273 0.00565386624040257 1 1 1 1.16360131558812 Sc:Vv 0.304460450903514 0.121093143313811 up 10315 M446T453 446.233881440401 446.231339476427 446.237893885398 453.239 449.575 464.826 14 14 2145 1487.77272727273 3414.77496628534 4024.76053133878 5345.49094736842 3998.94142105263 3568.72467041016 8978.30399999999 8675.20855158026 7574.78034210205 9863.67743283583 6433.80782608696 7160.37770007906 4654.44285714285 3300.94333333333 6987.17157894736 8077.13353271484 8311.4672 1490.37 2051.42413330078 4171.82716369629 10608.4145454545 9486.88923076923 9276.45533511513 11462.7433994838 10502.4586071428 10268.45625 [M+CH3CN+Na]+ 382.218 [M+CH3CN+H]+ 404.2 [M+Na]+ 423.246 [M+H]+ 445.228 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Ammoresinol;15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione C09056;C14922
M446T507 15.126935822356 0.00311483134881781 0.00216450216450216 0.00806578219243133 0.00565386624040257 1 1 1 1.74153654623739 Sc:Vv 0.318718367552072 0.116224987311502 up 10321 M446T507 446.469369268916 446.464860073338 446.474823029823 507.1385 499.674 512.246 14 14 3761 77.8564025878906 0 69.5589538574219 0 0 0 13089.7302727273 8363.517625 9191.12981818182 9141.82703030303 6379.62500000001 5595.11750000003 5497.9576363636 5594.35559999995 0 0 0 187.659427642822 208.418078613281 0 15867.6673684211 25515.4853333333 10595.652 23063.2890571429 14371.005 17412.2765714286 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T253 6.51569886043435 0.0014504005835698 0.00216450216450216 0.00441313655823762 0.00565386624040257 1 1 1 1.10869077809641 Sc:Vv 0.171385800432583 5.65072850105756e-09 up 10344 M447T253 447.182594807375 447.180646612899 447.1870661197 253.065 249.863 264.028 25 24 56850 18596.4108571429 15652.5066666667 17149.1755384616 16218.4342857143 13365.0426315789 12686.1926713423 70333.4276999999 78772.53105 74429.3144000001 76723.1621904761 81113.4697499998 83307.6279000001 83139.5358499999 111246.539014925 11772.019173913 11642.0717241379 14934.555 8851.03950000002 3121.14631578948 10688.8442143979 288577.375238096 248682.43 73947.753 68924.8208695653 59330.2479583333 138086.000454546 [864][M]+ [M+Na]+ 424.191 52 11 123 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T31 21.1931655804584 6.60960308346255e-06 0.00216450216450216 9.60557521041646e-05 0.00565386624040257 1 1 1 1.80651469124331 Sc:Vv 0.208455061019623 0.208450398620468 up 10352 M447T31 447.287660143941 447.284950214401 447.29549540094 31.347 29.834 40.244 18 18 14695 704.416666666667 1792.71370442708 960.780369926901 1982.60032755534 1190.27083333333 1553.75940159389 10323.8224705882 7944.47533333334 5312.33485714286 8341.578125 6438.45670588235 6932.3 9967.21378947368 7153.22842105263 4260.68912595861 2435.8684 3406.5416015625 2107.41349093119 2425.789 1298.16546185811 41204.2328571428 67114.5528888889 60966.4 13691.4974583333 17748.320625 41792.6025 [M+Na]+ 424.293 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T325 0.0863029667713942 0.000583296953795671 0.00216450216450216 0.00220579681112117 0.00565386624040257 1 1 1 1.63187417589422 Sc:Vv 0.0988001099564245 0.0946718858424384 down 10330 M447T325 447.047079397848 447.045028158771 447.056811543346 324.698 319.756 335.766 21 21 29923 62462.3245714287 42671.3358823529 102120.223333333 17510.9557142857 78169.7095 51997.4786197438 28874.1469444443 34483.5215999999 34266.7717741935 28378.0669999999 30979.5582631579 27690.998125 35545.4070588235 31438.4354999999 30081.7265517241 18817.0293870968 7098.36 15168.4464285714 9841.72500000004 36773.7198125001 15335.26171875 8670.44065009223 2986.775 6541.30133056641 754.048000000003 8582.63253141704 149 1 38 TRUE TRUE 0 0 1 0 - - - - - - 2 ferric dicitrate;tetracenomycin E FERRIC-CITRATE-COMPLEX;CPD-16678 3 Benzobicyclon;Tetracenomycin;Tetracenomycin C18536;C12370;C12378
M447T337_2 0.294799747003334 0.000425396370316111 0.00432900432900433 0.00171515264945354 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.0699061760943 Sc:Vv 0.161859090847447 0.139523820929129 down 10323 M447T337_2 446.863900662028 446.85951371496 446.869179132345 336.757 332.412 340.534 23 23 3478 14057.6372 7187.20714285713 4737.90800000001 11889.5575263158 14545.1428571429 7894.83777777778 12616.3251935484 10924.6920588235 9103.68000000001 9280.37647058827 8559.44390476188 9637.53241379311 6926.38000000001 10183.974 7000.87821874999 10261.1566666667 7748.03700000002 4663.30105263158 4547.335625 6632.96000000002 3714.38433837891 2941.71519688198 5619.36656249999 4527.2645324707 2553.27187499999 2528.13 [M+2K-H]+ 369.946 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T40 15.6101027230273 0.00124972430893842 0.00216450216450216 0.00394231518652778 0.00565386624040257 1 1 1 1.47847769789635 Sc:Vv 0.139203711271173 3.10422761334929e-09 up 10342 M447T40 447.178786099421 447.177088344077 447.180263246286 40.102 38.168 46.069 15 15 60531 8360.58770357329 2570.714 6138.83932999642 4552.6288848877 6138.02018955776 7088.5491043617 31107.2442857143 29631.8388181818 30164.5664444445 31687.1317714286 33544.2653333333 41614.6541666667 31767.06928 38087.2597368421 8055.2661315373 3909.37790827597 7900.13247926774 4603.09675893476 4468.16978810628 5407.78046441847 249524.980333333 165281.680461538 23974.7716 26748.8570714286 32256.9155555555 102100.432 [M+3Na-2H]+ 380.22 [M+CH3COO+2H]+ 386.143 [M+H-H20]+ 464.185 10 1 173 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one C15112
M447T400 0.0859648935118189 1.31028305761585e-07 0.00216450216450216 7.96291856000057e-06 0.00565386624040257 1 1 1 1.68353712417083 Sc:Vv 0.367135007152217 0.0216692635015449 down 10343 M447T400 447.181605869695 447.179559134987 447.184241779828 399.601 398.452 401.549 14 14 13888 30235.6818947369 37160.9333333333 43517.4915 23115.3623636364 19437.5175789474 21102.8529411765 13579.1133333333 11729.6671052632 9809.88333333335 10108.5305263158 9141.43652631579 7819.01839999996 10316.025 20883.4598971963 6291.08851623535 4329.52190144857 5662.90808266088 4556.56255933974 2803.83010864258 4361.07244551809 5363.25431442261 5696.80224609375 6174.44148344152 4813.00670928955 6137.65253363715 5958.07771131727 [M+H-H20]+ 464.196 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T407 0.22658704527809 0.000980239365452763 0.00216450216450216 0.00326016243836722 0.00565386624040257 1 1 1 1.18215706473214 Sc:Vv 0.872646573616084 0.0911529886042314 down 10328 M447T407 447.009062814068 447.005254367674 447.011355219258 407.0255 395.655 431.399 24 22 16697 24773.3136 10353.7852941177 8896.00000000002 32676.4464285714 33481.5982666668 44752.1399999998 5499.724 4410.95742416382 6549.23317146301 6099.39214285715 6751.96666666669 17383.8858333333 36536.1270588235 19538.7531818182 73155.7395000002 24973.9746666666 14148.1852380952 41528.0094117649 59108.0800588236 28285.8282352941 42219.2380000001 29081.2858235294 5738.98902021136 22119.8214444445 16908.3903636364 12838.98 [M+Na]+ 424.023 16 10 90 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T478 10.5007543294788 0.000191524390079388 0.00216450216450216 0.000949705716644185 0.00565386624040257 1 1 1 1.50847316348074 Sc:Vv 0.306811583307651 0.0747064644460595 up 10327 M447T478 447.008907592291 447.006489293561 447.010202771952 478.15 450.504 503.561 34 25 10492 8212.70333333334 1986.553125 2330.662125 12509.0202564103 6549.27234999999 13839.4941176471 48080.48936 55220.4250714286 60083.2283870969 48102.9579130434 62079.5204999999 79540.0840000001 73213.196181818 23693.67 15326.9860869565 5585.68647058824 13268.3160349528 7638.56219999999 5199.92911111111 9499.99365789472 119745.588794118 77763.6059999997 42389.9514782609 61002.2185555556 42776.5386666667 60971.3699999999 [M+H]+ 445.998 120 10 196 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T479 4.17157239832216 0.00274103420190036 0.00216450216450216 0.0072693965182098 0.00565386624040257 1 1 1 1.00976449434964 Sc:Vv 0.501483338627797 0.0665885120159835 up 10326 M447T479 446.97614959573 446.972966968862 446.97820204688 479.338 473.734 495.532 19 17 15403 6258.55999999999 10352.2472727273 6420.04999999999 19523.1808636364 15377.8735126696 25338.315 141315.816 79163.4360000002 54027.4533589681 51164.01 55914.8921035767 60795.6339896066 58459.8627391997 22851.7444545201 14990.0811333333 7489.79376923076 11902.6415384616 11450.5121538461 7311.61240000001 16549.2751351351 95551.9942474365 30011.1093461538 35183.7659166666 97210.8020595974 17859.6 54459.5338771654 [855][M+2]+ 120 4 263 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T510 6.90311298570687 3.80923554824892e-06 0.00216450216450216 6.75492946316178e-05 0.00565386624040257 1 1 1 1.15746658061602 Sc:Vv 0.624202725094979 0.0354052734820406 up 10324 M447T510 446.965643008521 446.964856119203 446.966661020317 509.678 498.377 514.467 27 26 312026 40385.171904762 59204.7893684213 33347.2370526316 81470.3113124995 49881.0998400003 55080.307125 1808344.93500001 749459.073000002 647387.735999996 551023.148250002 510612.465999998 697286.918999998 893764.567100003 131968.074999999 49054.3066666668 50750.2479999999 116798.437631579 37789.0382941176 19130.8778666667 68819.9687499999 1022874.96620833 757923.822 286083.140399998 301646.429473686 180461.2689 182166.943391304 [863][M]+ [M+H]+ 445.954 90 8 462 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M448T229 4.00718951412175 0.00227914774292968 0.00216450216450216 0.00632277961623979 0.00565386624040257 1 1 1 1.08994884365589 Sc:Vv 0.231600195505335 0.0828009496151657 up 10373 M448T229 448.232023324388 448.227026159836 448.233200378209 229.156 212.093 241.974 15 15 5887 3266.49657839821 779.233999999999 6340.35765145042 3404.46602401733 4217.43499307071 4229.63208650288 3456.355 5401.72800000001 6106.803 4567.26933333333 5872.42816666667 3940.22578947368 3394.56031578947 5212.963 1635.79560403263 1232.79816627502 4618.57346598307 8168.09083557129 625.274263269761 3243.1201133728 9693.07304347826 11187.3975789474 20406.3656315789 10564.1963157895 24361.4736842105 17976.394 [M+CH3CN+H]+ 406.191 123 1 155 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Carvedilol;6alpha-Chloro-17-acetoxyprogesterone C06875;C14648
M448T260 0.288047857648176 7.26330902011703e-05 0.00216450216450216 0.000470359357982313 0.00565386624040257 1 1 1 1.13705934100215 Sc:Vv 0.257151496244067 0.1608909469993 down 10376 M448T260 448.314975421248 448.310987967024 448.317387260519 259.594 256.904 263.864 19 19 1924 10118.4775172414 10952.769 14503.175 10841.2192307692 8971.55982608696 6717.53032258064 5630.61400000001 7868.25797727273 7199.66079999999 4886.31679999999 5641.14913043478 4140.39177777777 4655.08784615386 3632.69966666667 6224.34699048494 3620.67199999999 4159.12736842106 6403.41833333334 5005.15333333334 8251.81115384616 3989.84852752686 1500.24 3558.44966583252 2517.49572838677 3207.67605133057 2512.08375133168 [M+H]+ 447.31 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M448T31 25.7768116081182 8.22160277454294e-05 0.00216450216450216 0.000512520592896614 0.00565386624040257 1 1 1 1.83854962939193 Sc:Vv 0.134847295258716 0.132940320159463 up 10375 M448T31 448.290085375506 448.286674004274 448.292996050857 30.842 29.441 33.778 13 13 5824 417.862868309021 294.941711425781 566.631329756517 554.485132535299 371.790191650391 349.187057495117 3037.04542857143 2889.64085714286 2573.81274700165 3417.63666666667 2600.1 3019.16333333333 2300.88521810678 3269.56153846154 1384.73827689035 901.254272460938 766.187519073486 1193.5384106636 451.8462 650.029056549072 15951.4070625 20960.9861538461 24334.0545333333 3606.85 5778.64285714286 17005.4385333333 [M+2K-H]+ 371.371 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M448T313 0.233386647532301 0.000946655093049507 0.00432900432900433 0.00318501157293075 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.22297886377877 Sc:Vv 0.392318905714367 0.228901104629663 down 10355 M448T313 447.579238245107 447.575387627748 447.588200178214 313.359 310.516 318.886 14 14 3076 8212.74187499998 2437.41473684211 6410.51705496652 7953.15983276367 8749.88029411766 5788.93066666666 7629.56146666664 8631.2287882487 5058.518 2176.7013125 4087.97245570591 3895.71928571429 5139.57292307694 4180.32077898298 6782.0415 5623.83265904018 4303.76428571427 4596.85261538464 7421.33972222221 2229.87725000001 4849.73667689732 2151.67058454241 1033.95603724888 5495.82517787388 1292.09138924735 3537.11123657227 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M448T371 7.36274492527271 1.03611904265193e-05 0.00216450216450216 0.000127690268180909 0.00565386624040257 1 1 1 1.32373385254277 Sc:Vv 0.109786367875734 0.028936465976786 up 10361 M448T371 448.022967877346 448.021708208489 448.032046860491 371.4965 367.977 377.634 18 17 23124 11589.6685714286 5474.2417891653 6352.716796875 6423.0058047646 10110.6195 3022.7865 22974.8434117647 22371.7517142856 25888.0817647059 27442.8529411765 29066.6916981132 29235.3483333333 26629.9966666667 26701.2294500001 3227.56619262695 4054.95712425595 4068.40583239104 3945.29637386924 2380.74443359375 4319.35717773438 62540.9552777776 43434.3482 52745.1817499998 43946.0633333334 85468.2868421052 71110.6631052632 [860][M+2]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Caespitol;Isocaespitol C17111;C17112
M448T39 6.09322419577764 0.00772670644023916 0.00216450216450216 0.0168165286223421 0.00565386624040257 1 1 1 1.10431201720015 Sc:Vv 0.219025591331127 0.0498356513219448 up 10368 M448T39 448.182581486459 448.181784912042 448.18490984637 39.45 37.508 44.106 13 13 18121 3802.13799819946 2486.73878288269 3869.08127452709 2206.56538165057 2400.54537353516 3000.75158397968 6214.18733333333 9237.38855172414 12024.81684 8648.62 9158.46834285714 10799.8836363636 12296.6861111111 11584.9606923077 3124.61043119431 2517.09290737576 2995.7580871582 2372.78238889906 2432.12519638627 2737.74365347403 71028.8532453265 53298.52125 12205.7980810811 6619.99144444444 11554.4623589744 30219.07215 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M448T477_1 8.741750254526 3.77086409085288e-06 0.00216450216450216 6.75492946316178e-05 0.00565386624040257 1 1 1 1.30649530549948 Sc:Vv 0.343984870384593 0.136896211317537 up 10360 M448T477_1 448.010793569376 448.006634619628 448.013989505452 477.147 473.575 498.291 22 21 4338 4790.72594862718 3224.66291992188 1717.05948486328 5142.48678260869 4958.83106896551 2376.54486486486 27487.6764878049 17073.2996666666 27410.7987931035 24343.5296 25005.2653571429 34769.9248387097 37860.5703846153 10566.8286315789 7027.36 1404.75513022287 3082.22402954102 2738.991 1974.8519 2346.62815384616 45553.5805 47513.2524482759 19594.2512500001 29205.1439285714 19287.3503030303 29288.6738064517 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 glucotropeolin GLUCOTROPEOLIN 2 Glucotropaeolin;DNDS C02153;C13706
M448T477_2 15.164416445591 3.01874363377056e-06 0.00216450216450216 5.83739620102638e-05 0.00565386624040257 1 1 1 1.34662948712229 Sc:Vv 0.489104945598247 9.94752360771483e-09 up 10377 M448T477_2 448.473791560953 448.470566281602 448.476493578605 476.851 471.007 488.047 13 13 4116 381.652380901834 256.677861752717 219.107853101647 745.516593933105 651.548790671609 765.571547798488 17554.8606170213 19909.8852272727 16698.6691666666 15365.824137931 12674.0858695652 23221.8697674418 30070.0288928572 1260.6825 595.952399999995 164.55568359375 398.373783458363 686.859601891559 565.290664672852 442.954167683919 13303.899 12096.2285714285 4464.47541176471 7400.4192 2820.95493189494 2057.45026808519 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M448T509 5.799533750369 0.000108569455985904 0.00216450216450216 0.000626387101134092 0.00565386624040257 1 1 1 1.1062353017588 Sc:Vv 0.589784384013514 1.29595106008801e-08 up 10357 M448T509 447.968915977899 447.967008695072 447.970833074087 509.168 498.377 514.375 27 26 39745 4586.68228571425 10289.8565333333 7174.88590909093 13836.3695 5733.66399999999 9927.0769090909 249515.542909092 106103.746636364 89574.5934285714 85088.6171428572 74687.4060476188 104190.996428571 122132.8739 21583.0820588234 8892.50112500001 7568.45858333331 17544.992 4438.56344444448 4343.78388888887 11791.4008333332 144455.586 101328.113357143 40328.1751578946 40079.8594444446 27090.8254166667 28329.1924500001 [863][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M449T199 0.0131853485375281 1.3846292113704e-08 0.00216450216450216 2.39398318207085e-06 0.00565386624040257 1 1 1 2.18494869853349 Sc:Vv 0.216939469468385 0.214638510441097 down 10400 M449T199 449.162481612613 449.161445794562 449.16628878693 199.385 190.864 202.617 24 22 647243 5653170.66068182 2213929.39368421 5120486.93985 1586266.652475 3520426.64568293 2668542.744 2290710.22395652 2317267.83642857 1299631.05145833 1772342.34715 1578266.48 1345515.302 2186146.5702 1571521.97284615 1782606.42857143 662178.393333334 911840.179972603 915898.086486487 955152.7645 2305027.54487179 43730.575875 106332.43893272 28251.5326799665 78764.593220339 41835.7258765811 44617.7179613113 [872][M]+ [M+K]+ 410.204 46 20 647 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 SB C11742
M449T236 0.016597240472392 1.04077249450712e-06 0.00216450216450216 2.8651609120725e-05 0.00565386624040257 1 1 1 2.21099317661819 Sc:Vv 0.151507848701657 0.116938080147862 down 10399 M449T236 449.162375208764 449.160939017918 449.171921315641 235.6585 223.591 264.054 38 23 259851 764665.402411764 695654.108947369 2887526.49584906 901558.448 1508731.38036364 1218042.5294717 380639.039647058 300808.352 354282.011454545 305201.713578948 358900.513714286 394764.154857144 317393.333333333 444919.792121212 189259.506461539 146236.003166667 196076.279285714 221219.990444444 249818.331724138 472696.38 26330.7079751151 25519.8974609375 83777.7206115723 23527.6506666667 8805.91999999998 22954.175 [871][M]+ [M+K]+ 410.199 39 13 466 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 SB C11742
M449T309 5.3882667100484 0.000646681924727463 0.00216450216450216 0.00237372444240424 0.00565386624040257 1 1 1 1.12769560902025 Sc:Vv 0.520963227085743 0.15259351570156 up 10389 M449T309 449.085378610845 449.076873728172 449.088390891687 309.0495 306.023 320.67 20 17 24255 35137.9615789474 16086.55 17718.1242553192 22980.1310869565 19456.9315714286 35487.4903269122 44103.9064000001 36943.9886315789 71109.1832523346 79044.3784012333 79262.6026973724 60901.6037414551 30394.637015625 5638.15199999998 147778.069359564 87715.1842105264 39578.2785106383 30774.13240625 31521.711111111 275971.335211182 40122.3365020752 91800.5260945638 13324.234 28759.0263265306 9527.16387096775 22710.6 [M+K]+ 410.113 35 2 117 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 MM C20928
M449T318 7.00245520566427 6.57575612750787e-05 0.00216450216450216 0.000439255189709243 0.00565386624040257 1 1 1 1.28961651049996 Sc:Vv 0.131932258271466 0.119933144253484 up 10398 M449T318 449.161259288485 449.149945002884 449.163883162592 318.41 296.68 320.787 17 16 41669 10678.9383157895 10630.5733963816 14104.1505601671 8769.2504119873 10271.763 9480.12975769043 41834.8308571427 44722.2925 52830.3336 51119.0341666666 37225.0666666667 52639.902 47409.1755789473 51716.2805555555 15112.4646895559 4614.92233333332 16381.5829467773 8124.84676784939 7593.53721217105 7129.94400000002 164445.914368421 103689.6735 61397.7938762464 186383.165294117 76599.1561086554 60550.9812 [870][M]+ [M+CH3CN+H]+ 407.125 25 6 26 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Archangelicin;Disenecionyl;SB C09116;C09261;C11742
M449T320 8.0113093003989 0.00475199054336585 0.00216450216450216 0.0113003949875308 0.00565386624040257 1 1 1 1.24501467845083 Sc:Vv 0.468907470858419 0.0865460304767996 up 10405 M449T320 449.195116325282 449.188845771984 449.199449950621 320.048 308.448 326.993 24 20 27262 7175.92632751465 2826.2 12235.0987340024 7316.96165771484 8380.4207611084 7924.19553222656 6661.98800000001 17617.303625 31020.3419047619 27814.9480833334 37184.238 23054.064923077 20081.1265384615 11215.3672105263 12203.5167857143 9090.24 15236.8276923077 3316.54588235293 6646.63080952383 10762.0355102539 62908.5583783784 15981.944 14522.8032499999 9192.01714285715 102671.688823529 21004.3929999999 [M+CH3COO+2H]+ 388.171 25 3 284 TRUE FALSE 0 0 1 0 - - - - - - 1 tuberonic acid glucoside CPD-11510 1 Tuberonic C08558
M449T337 0.0876599085428638 0.00198533238934211 0.00865800865800866 0.00566521427691751 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.50178681010811 Sc:Vv 0.230030445673713 5.4602909111812e-08 down 10378 M449T337 448.863933909846 448.85970544829 448.871637379479 336.582 324.092 338.547 21 20 13749 27304.32145 1565.26433333333 14473.2036923077 7060.07458278111 12196.9012 3506.22894736842 4135.0951923077 4654.46404761905 3820.01315625 5969.78648998119 4531.07176470587 2974.13666666668 6115.73758064517 4507.71363157894 4091.26952636719 6442.24210526315 2827.52 1823.19999999999 5242.66363636362 4642.42105263159 546.555000000003 2342.94802517361 2069.74764705882 4317.02368164062 1812.45263333333 5395.97055288462 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M449T373 5.39310320655028 0.00117556904714489 0.00432900432900433 0.00375677229879925 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.06280750881074 Sc:Vv 0.112675635241128 0.108456848180534 up 10386 M449T373 449.026628094971 449.025182757298 449.033896752439 373.417 368.504 384.537 19 17 11278 2291.97818181817 3104.14789473684 7671.10145454545 5912.32156517392 5444.67195129395 5456.94703813033 14633.6023043478 15224.9152941176 17746.5558095238 18552.6204545454 15356.2785714286 18847.8085714286 15306.0362857143 17332.926 2006.95933948864 3062.41728940217 2400.44967498779 2068.58587646484 1585.74276039817 1944.99960784912 38436.6083913044 29336.2393846153 46261.8571428572 8440.43333333333 54928.3056 42482.0309999999 [860][M+3]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M449T407_1 0.0986290491706335 2.37880556566531e-05 0.00216450216450216 0.000217477581924782 0.00565386624040257 1 1 1 1.59715934261536 Sc:Vv 0.681969665268529 2.21986412048759e-08 down 10385 M449T407_1 449.007580278956 449.004179122411 449.00972322719 406.5315 395.075 408.937 18 18 6440 12349.2318888889 5798.48600000002 3846.66666666669 14196.06 13668.2376923078 16628.745 3125.18083333333 2351.32183837891 3626.26774597168 4096.61540222168 3841.98327167218 6698.02714285716 14135.9127 7591.50449999998 27624.7752941177 10615.04 6332.77909090909 17677.9317647059 19357.2260000001 11246.348 1961.30888621012 2499.63067118327 3039.39692307691 8496.82461111111 2724.49458195613 2310.2033597506 [M+H]+ 447.996 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M449T453 19.2555094345504 1.46104515314542e-06 0.00216450216450216 3.63160842823059e-05 0.00565386624040257 1 1 1 1.83365626295153 Sc:Vv 0.776624750047083 1.785486271201e-08 up 10383 M449T453 448.971481395381 448.968135477126 448.976692070229 452.826 439.372 463.521 25 19 5122 5019.62638888891 7599.97699999999 5693.91219512195 4939.0181818182 4236.62399999999 6699.81749999999 3439.05933333334 3545.47863769531 2868.67755485983 3425.28088760376 9601.29221739131 14938.7916 1989.30908203125 12051.18 3305.28400000001 2399.81538461539 6895.48 2417.14266666668 5558.12481818182 5861.93041176472 15370.0742950439 16370.4658813477 15544.1522727273 18078.6980769231 14128.4111428572 16072.609090909 [M+2Na-H]+ 404 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 UDP UDP 1 UDP C00015
M449T509 7.6617117821509 9.72430521697621e-05 0.00216450216450216 0.000579759921074997 0.00565386624040257 1 1 1 1.14987477198125 Sc:Vv 0.551598512644332 0.105526773614079 up 10382 M449T509 448.968983555906 448.965206284012 448.973107172494 509.093 499.414 514.375 23 23 12645 2403.56788888891 1938.00850000001 2032.79245605469 5215.36272727277 3401.87243652344 4638.38179999999 82881.3440000003 36362.2674545455 36037.8385714285 28032.6096000001 25485.1554545454 34569.7169047619 44087.1666666667 9199.75050000007 2623.132 1436.78759999999 6527.93576470584 2382.9836968316 1283.3 3880.6213333333 53369.5812037037 43430.7466666666 13934.5526999999 59997.1451219512 9498.03000000002 12223.015 [863][M+2]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M450T200 0.0274257230210304 2.75449989094296e-07 0.00216450216450216 1.17335707310929e-05 0.00565386624040257 1 1 1 1.99140836113594 Sc:Vv 0.25651366691822 0.205354116368542 down 10421 M450T200 450.166101284854 450.162041718906 450.166888400056 199.681 190.864 203.701 25 21 112924 1073757.79431818 430860.929473684 1385821.02428571 314227.7227 713744.981780487 531194.67975 451271.236304348 255057.81295 328590.325317073 337737.149475 292940.077268293 396762.564897436 229075.074368422 206069.4055 372610.213043478 109828.152066667 186697.776691176 181020.726486487 181238.240189189 434891.653846154 20680.7257678058 33626.0463145488 19326.6507362366 9679.97368421053 20002.362469929 19901.7758588791 [872][M+1]+ 46 4 284 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M450T236 0.0485964878225633 1.02363308561526e-06 0.00216450216450216 2.85046088535527e-05 0.00565386624040257 1 1 1 1.89417612877882 Sc:Vv 0.228959998816249 0.228336588224308 down 10423 M450T236 450.165602852899 450.164227456589 450.174982857898 235.877 225.36 263.912 32 22 44587 145897.884529412 144824.925722222 211821.417647059 178189.616289474 168572.94 249248.43254717 76664.3684117645 119716.797483871 71539.5072857143 60668.0851764705 70570.0568571429 79049.7285714287 105932.695 81571.2724800001 54002.5088264465 31080.188631579 80428.4489836065 70561.4931296296 50613.3090909091 92041.6606666667 12578.79 9896.03461538461 23932.0265225497 6791.87250000004 9281.06814840565 13708.5012810447 [871][M+1]+ 39 2 91 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M450T250 7.4673916410626 6.80967190757147e-05 0.00216450216450216 0.00044953011014777 0.00565386624040257 1 1 1 1.34577897314485 Sc:Vv 0.267846427901143 0.269808429379228 up 10425 M450T250 450.195997112403 450.194740832578 450.196595753432 249.8215 241.813 253.5 16 16 28209 13147.6727215311 11561.9764827381 20734.3020695278 10819.7646324521 13244.7392883301 4019.93842105263 56846.5114285715 55169.8543809523 102319.372235294 59767.7070500001 52213.584047619 60623.6949444444 53068.0077272728 70342.1789090908 3825.12133333334 9271.80938399465 13581.2261077881 10057.574899292 7764.60144500732 10097.88944862 141975.149590909 113050.365714286 104004.281764706 122078.1825 158562.581863636 88909.3823255814 [M+NH4]+ 432.162 68 10 87 TRUE FALSE 1 score{0.9731}adduct{(2M+NH4)+}name{O-Desmethylnaproxen}labid{n00876} 0 1 1 O-Desmethylnaproxen HMDB13989 - - - 162920 0 - - 1 Zizybeoside C17564
M450T268 5.79950525562269 0.0091333635662224 0.00865800865800866 0.0192749875153611 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.01930089316399 Sc:Vv 0.174975835707865 0.172354428229337 up 10427 M450T268 450.196621463203 450.194763891744 450.203856978199 268.402 261.787 272.745 17 17 48299 6013.28045454547 8337.60000000002 10472.0822192383 3693.64558333334 8396.68119230768 10604.6204621688 29759.5685714285 27813.6818181819 37637.0593185425 25017.4389473684 37113.4602941176 35623.1705908203 24740.1160499999 29375.609764686 9585.97052940955 4088.0715 12132.419698964 4078.1 4116.65257142858 3259.52307692307 115199.352285714 145150.4632 28271.020111084 25745.7709411765 10894.7376662034 36823.4187 [M+NH4]+ 432.162 32 11 284 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Zizybeoside C17564
M450T302 0.0709907203208175 0.000447192003580998 0.00216450216450216 0.0017840639247037 0.00565386624040257 1 1 1 1.62476606856376 Sc:Vv 0.642688220659484 0.0390219357456877 down 10417 M450T302 450.096314953429 450.090965924569 450.09789026506 302.206 300.636 305.992 19 19 87170 37407.5423749999 164309.363647059 48775.5738888889 211307.821111111 153276.054117647 258494.962 154299.101937499 104792.169882353 59889.1125000002 38891.8914285715 37767.9982222223 62527.0155789473 56213.4155294116 15275.3639221191 32513.1042857141 64809.3721153845 94657.5507857143 72450.4342857145 84338.3965000002 65478.642578125 11877.329296875 12141.8143005371 7322.11587524414 14266.8186645508 4326.72987499999 11252.296105957 [M+K]+ 411.131 17 4 312 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M450T313 0.102723580514828 5.49883990372947e-05 0.00216450216450216 0.000390633599686691 0.00565386624040257 1 1 1 1.6271520213846 Sc:Vv 0.594828233691766 0.174921717062962 down 10419 M450T313 450.123561344589 450.121788406511 450.13207323449 313.0305 309.361 319.043 22 21 23153 88664.3217777779 45803.0292222222 54044.9606060605 73586.0895 67648.3534736843 51546.0934210524 19431.5237777778 19313.5384615384 25849.4912 32982.9609375001 35272.2423529412 49486.0927027652 51371.7697499999 89007.3600000001 36635.895 31814.1701875 31953.5204756887 29615.659888889 83250.4245500003 40765.1531250003 20323.2920125326 25370.42578125 7263.95999999999 29374.5510779487 9257.77183333334 14238.9159574468 [M+H]+ 449.11 36 2 281 TRUE FALSE 0 0 1 0 - - - - - - 3 cyanidin-3-O-β-D-galactoside;cyanidin 5-O-β-D-glucoside;cyanidin-3-O-β-D-glucoside CPD-14998;CPD-7386;CPD1F-766 3 Chrysanthemin;Cyanidin;Cyanidin C08604;C08647;C16298
M450T318 4.35053857723857 4.48531477214788e-06 0.00216450216450216 7.51194384275535e-05 0.00565386624040257 1 1 1 1.26397647645416 Sc:Vv 0.2907973776063 0.20801410862125 up 10424 M450T318 450.165240655198 450.163828643739 450.172842294678 318.2765 312.722 321.427 14 14 8542 8015.30377197266 8510.9964163644 9760.772 4079.80666666668 7663.69959716797 6647.725835891 11705.1405882353 12483.9700526316 20500.6464 17247.755 12577.855882353 12825.4677142857 10087.218 8680.245 10448.9738891602 15832.0904773531 18288.7509358724 10094.443359375 8602.79281158447 15766.0406377883 39084.66936 26725.9565217391 23883.5974469866 45715.33025 26924.2588181269 21050.16875 [870][M+1]+ 25 2 87 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Acetophenazine C06807
M450T373 11.8192193136179 4.86847517599197e-05 0.00216450216450216 0.000359539338216945 0.00565386624040257 1 1 1 1.47243792648254 Sc:Vv 0.225631116055962 0.228986740649347 up 10416 M450T373 450.028286199438 450.024845115794 450.034372517002 373.403 370.109 380.084 13 13 3076 610.193734975962 181.365051269531 632.513639177595 1037.99312046596 608.305886404855 204.852795410156 4244.53500000001 5703.40072222224 2735.8681818182 3455.29285714284 5183.25326102121 3455.144 4323.644 4342.06090909091 405.21669921875 159.351945877075 421.79691859654 383.85595703125 498.9802734375 0 9877.086 6863.92866666668 9738.96954545455 2381.06956521739 12312.7784210527 10745.1955555555 [860][M+4]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M451T200 0.170941206461391 0.000421233946337404 0.00216450216450216 0.00170421455853023 0.00565386624040257 1 1 1 1.3157818654042 Sc:Vv 0.245207195487034 0.198860084943431 down 10444 M451T200 451.16744772089 451.165615065201 451.168887528637 200.011 190.864 203.195 25 19 24264 152068.95 95583.7315789473 192901.968 39817.656 80474.7 114504.188571429 96202.8994545454 108123.12244186 42681.9812941176 78252.8764594595 66573.6870864065 90903.1272352942 100853.225111111 79698.4971875 48018.9691666666 27434.7615 42788.8455882353 40259.9953636364 43396.8869714286 95490.7243589744 37475.548328624 29536.8898620605 25915.439827813 29954.9910847982 33455.2206200048 31066.7905283961 [872][M+2]+ 46 5 109 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 N-Acetylaspartylglutamylglutamate;Dihydrozeatin C20776;C16445
M451T317 0.234580453700587 0.000523154900688374 0.00216450216450216 0.0020107002835545 0.00565386624040257 1 1 1 1.23263071678185 Sc:Vv 0.14320908751294 0.0116325419598839 down 10441 M451T317 451.141863680698 451.139840577275 451.14267444004 316.848 315.086 319.236 21 21 50096 163249.519999999 38197.3142419355 71090.7826666668 55368.9766666665 91474.8923076926 51499.3449999999 50944.8442941175 45988.1797777778 38559.0370000001 36494.736 33388.7399999998 32867.7146666666 36113.1255714287 38039.9160000001 30897.729 53848.1638181821 33965.5909090909 29206.2823003133 36348.6885 33900.7444444446 22088.716 19471.7911538461 19929.2099863688 64675.9832680442 11698.2386169434 30676.7445551554 25 2 396 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M451T318 6.04028994495293 2.8196960099388e-05 0.00216450216450216 0.000247766561949555 0.00565386624040257 1 1 1 1.26300052597854 Sc:Vv 0.238701085230473 3.49914797692586e-09 up 10448 M451T318 451.177432725111 451.173311940663 451.181149873266 317.8395 302.653 322.434 22 18 28532 12489.7571649966 15804.4093697288 25601.6806564331 9557.74941666669 6876.38300000001 12444.8288275862 40868.78004 31280.833125 27200.8979999999 29759.5362187499 36397.6149666667 34377.8943599999 29390.1184210525 51453.6410810811 6911.95142857144 10319.26775 5623.8065882353 6708.28084615387 5804.20314243862 3303.72388888889 65934.4199999999 91531.6241787997 157258.173737959 59418.1736842104 97646.3721563166 92588.1760970406 [M+H-2H2O]+ 486.184 25 5 109 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M451T35 39.7800956982575 2.21879856004673e-05 0.00216450216450216 0.000208025635330697 0.00565386624040257 1 1 1 1.86496794753143 Sc:Vv 0.0929128769410788 0.0448004222180494 up 10452 M451T35 451.210371264421 451.208956260071 451.211897296416 34.889 33.454 39.99 15 15 158329 4969.47127278646 3502.34712696075 2632.80909090909 5486.57371119449 3348.66349467109 5714.98377990723 68822.1534 64883.1456 64861.3548 69835.9515789474 68545.5466666667 70369.7056521739 69690.425 81789.309 8441.13265064785 7711.38303089142 6731.4982464439 4751.54439926147 6651.29012499357 4688.35920153166 503518.554 471156.728571428 85943.8039090909 117096.014347826 93417.0308333333 269017.34447619 [874][M]+ 34 4 704 TRUE FALSE 0 0 1 0 - - - - - - 1 2,4-diamino-6-ethyl-5,3'-(2-cyclohexylphenoxy)prop-1'-yloxypyrimidine CPD0-1584 2 Rhizocticin;Grayanotoxin C17940;C09103
M451T466 6.39720357730393 0.000630939739705086 0.00216450216450216 0.00232829834265935 0.00565386624040257 1 1 1 1.29437294075941 Sc:Vv 0.162674202443415 6.41953366674281e-08 up 10451 M451T466 451.19436515867 451.192596564174 451.202418545622 465.608 452.486 468.135 18 17 13716 5474.66274719238 7160.72808498806 9373.51455688477 6683.29079589844 1930.09545454544 6684.87067498101 7343.70000000001 5230.85000000001 5454.56905882354 5280.68933333333 6672.93120000002 6694.55438571506 4594.18885714286 6713.99888888889 2289.30235294118 3769.01790618896 4427.80362500001 4619.72351655506 3544.51348114014 4516.85666666667 20963.6332 10283.392 38343.321611111 15510.72936 64421.2452631578 46265.76 64 2 135 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M452T199 0.0861238826488879 1.76808905892969e-06 0.00216450216450216 4.14695857173426e-05 0.00565386624040257 1 1 1 1.66459959026948 Sc:Vv 0.41729418789321 1.42831178199831e-08 down 10465 M452T199 452.169087819337 452.157651285924 452.17207111433 198.784 192.52 204.337 29 23 5810 41770.0669811321 16831.3261111111 30944.671625 12619.978974359 27621.9844126984 21159.2892857143 16550.0038095238 18595.7812195122 13684.671 7187.42972222222 5938.99600000001 9684.89594117645 22277.8478688525 17428.2266666667 14229.1658536585 10671.1315294118 9503.22897959184 8248.27297297298 2990.53125 11645.4857142857 8928.94961538461 3976.17342857142 10800.281350272 10876.7210279192 6060.805 11144.5102149116 [872][M+3]+ 46 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flucythrinate C14524
M452T306 0.313812513411813 6.77179594142103e-05 0.00216450216450216 0.000448237160207928 0.00565386624040257 1 1 1 1.02920757074396 Sc:Vv 0.255439280910899 0.251460329604503 down 10461 M452T306 452.104392725184 452.097674314096 452.110641987278 306.323 301.946 321.427 20 19 6151 25230.2107377486 22974.6867792039 16799.2 29856.138097561 16358.6417391304 14989.7767500001 24461.696 19430.158 21201.7090509588 18459.9815262504 10724.810875 13143.6259 24695.6244827586 18082.2337499999 24666.7443 33203.1525 15315.44 17515.8335106259 16554.0811428572 13241.7421764706 6972.05 6784.35000000001 10538.0408121745 14027.8886733282 8319.30000000001 7534.17442105264 [M+H-H20]+ 469.121 35 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Kalbreclasine C08529
M452T35 29.1342013573182 6.6929671067573e-06 0.00216450216450216 9.66697964055843e-05 0.00565386624040257 1 1 1 1.78439224177055 Sc:Vv 0.124064402507759 4.18125087070287e-09 up 10468 M452T35 452.214070407509 452.211698883342 452.222766838095 35.0465 33.454 53.976 16 15 47602 2320.64594726562 491.093609068129 2297.91940515692 1817.59401957194 889.343703420539 2157.93816412063 24637.8249 20330.4577777778 20540.9209411765 21923.7942307692 22010.7383636364 23524.9484615385 26949.9105263158 27161.41605 1784.98315882683 1646.30266666667 2753.12621906825 2154.09289360046 3276.70928325653 2354.56671360561 156357.18 142480.830952381 28527.6439655172 34461.4542222222 34328.5155555556 75905.3909253731 [874][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M453T282 0.182044149205229 4.24224371111662e-05 0.00216450216450216 0.000329868117140199 0.00565386624040257 1 1 1 1.22538751882335 Sc:Vv 0.339136480242605 0.0941825403857191 down 10498 M453T282 453.207665572242 453.200012118703 453.20906372201 282.403 280.368 294.556 17 15 20664 78384.237539191 34672.9297777778 66729.3322222222 37168.6038461538 32111.7529999999 59916.2909354838 20987.4671428571 24673.0995977493 25138.879153165 39732.1704347826 31563.9905263158 19495.3234655207 18947.8811111112 41956.122736842 44202.8795 28270.62225 51124.9957222224 30733.3008 17178.8762817383 62407.8366666666 10438.347769165 16618.4668778129 8398.98026733398 16194.565234375 9180.99083941916 13831.5801749851 187 18 266 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M453T33 91.7322192416649 2.23385885077344e-07 0.00216450216450216 1.0590112301832e-05 0.00565386624040257 1 1 1 2.21277629011225 Sc:Vv 0.130484082781514 0.0804426712319957 up 10494 M453T33 453.189469907752 453.186352348854 453.19171347974 33.371 31.654 51.188 18 15 64727 764.29389660175 653.386685111306 409.378315789359 1425.89680989583 1724.64209123091 326.177643996019 18045.15 15901.6923076923 16846.5997857143 17485.7744615385 20102.3038461539 17912.4438461538 18744.295 22592.6234375 3675.8519493103 1583.65278977614 14127.48 1504.00009023226 1064.08718935649 1395.94647921049 99227.4868965517 43711.33 85863.25055 269272.8465 127702.54 107291.97375 [M+H]+ 452.186 34 11 158 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 3'-Demethylstaurosporine C07349
M453T346 11.0891300440568 6.9912827762319e-06 0.00216450216450216 9.90994118566916e-05 0.00565386624040257 1 1 1 1.27091076639598 Sc:Vv 0.204873424780455 3.1917541126879e-08 up 10483 M453T346 453.135879441536 453.13324071312 453.136768966366 345.8255 341.804 367.377 28 25 396600 61806.445105263 45410 39573.3599999999 41155.9734782608 32093.7467619048 121754.544444444 477547.417894738 624288.852 659980.098909091 734830.026368421 776324.368799999 621103.250526314 642693.48 904107.508888892 6697.71375000003 9758.63473684213 41003.5393414634 25131.0298076923 5053.57957597212 12247.9413333333 1370564.38315789 772708.230500002 789185.311894734 844581.474000002 544623.536842105 935308.054736843 [876][M]+ [M+Na]+ 430.148 4 12 171 TRUE FALSE 0 0 1 0 - - - - - - 1 L-seryl-adenylate SERYL-AMP 0 - -
M453T387 12.7922592467463 0.00862863743767311 0.00216450216450216 0.0183913869388547 0.00565386624040257 1 1 1 1.29198241012924 Sc:Vv 0.470695348987057 0.264934282529354 up 10482 M453T387 453.110980382354 453.109847948915 453.121606223132 386.766 364.487 396.245 29 21 58111 13372.4408285714 8209.26503571429 12835.535 10176.5569565217 6514.47611111109 11358.2859659195 22367.9084 20030.1046896552 23716 20919.8536785714 55309.5708499999 59345.3971428571 52643.1273078918 37863.1683216095 8486.34727272729 6533.68082352941 12302.7341781124 4860.44999999999 10471.71925 14244.6954954955 21920.4766 29226.5979003906 294879.093500001 144391.711615385 226064.20005 239859.706821429 73 4 42 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M453T463 23.3624651459904 0.000633000976500533 0.00216450216450216 0.00233370726896104 0.00565386624040257 1 1 1 1.65193999136182 Sc:Vv 0.398880775825461 0.295136275180531 up 10504 M453T463 453.466957242054 453.463014441308 453.468187861341 462.749 445.946 479.05 16 16 18554 189.858199175666 1179.39818181818 0 0 0 1418.08800000001 15430.793 42799.6355319149 27512.7419333333 24947.5725333334 25557.4948125 30018.1807499999 15320.3886956522 12475.59 0 47.6853922526042 0 0 0 90.9023060518152 64838.9910000001 88521.8360625003 44096.0888888891 70918.457047619 26308.518 39326.6826666667 [881][M]2+ 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M453T480 4.01089044896789 0.00133532189561928 0.00216450216450216 0.00415767466281671 0.00565386624040257 1 1 1 1.1320384301906 Sc:Vv 0.625224580001578 0.299810506283613 up 10476 M453T480 453.014836298385 453.006726455056 453.019083772989 480.0425 472.276 485.455 16 15 4597 5823.51998291016 4896.47478790283 1368.7875 5991.29456583659 6102.21599121094 2690.955 18463.2101052632 19716.5553792318 8561.7362727273 7889.32784374999 9296.67570588237 5299.76411764706 5464.32670588237 2504.5323125 4198.12609863281 2296.3828125 6474.62030832391 2127.65526923077 2197.02819824219 1156.31153846154 11322.3435789474 12335.9538461538 10827.7921665737 6787.4767826087 4607.43157894737 12842.0537109375 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Sulbenicillin;CITCO C11170;C15639
M454T215 0.110454521233046 0.000296068195810225 0.00216450216450216 0.00131007669482154 0.00565386624040257 1 1 1 1.39227039512753 Sc:Vv 0.358898976711846 0.280147275373512 down 10513 M454T215 454.13099679882 454.130055767087 454.132601030398 215.263 211.014 217.984 20 20 10343 13609.279047619 16971.457 33010.1668421053 10815.054 47446.2657894736 6257.35157894737 23367.3984761905 11197.6495 10318.3933333333 12372.6189473684 9865.67111111109 9933.56410000001 10959.390962963 9135.76315789474 16417.18115 11891.3229 15988.292 10204.3416666667 3443.36285714286 33703.34496 3062.85186104153 3609.71484375 1557.07230099765 3753.5928425036 1204.99429719344 2550.78289529552 [M+Na]+ 431.142 69 5 38 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M454T243 0.0341034804968329 8.46392222469958e-06 0.00216450216450216 0.000112314146270647 0.00565386624040257 1 1 1 1.92543339594872 Sc:Vv 0.24699916586175 0.0561332289009309 down 10506 M454T243 453.95901482767 453.956337362082 453.962676823487 242.887 239.464 245.36 18 18 1843 5126.485 3975.70233735584 14858.4160714286 12287.3011212121 14555.0457142857 4814.45952690972 6367.81557894737 5493.41242105264 4585.46609090909 3570.35333333333 2614.67131578947 4511.019 5551.70736842105 4077.52026977539 6250.484 5834.80588235295 1729.7175 5882.49545454545 1760.52117647059 3712.10823529412 1305.55279846191 470.730102539062 432.953232538132 648.004580329446 779.882220181552 529.091999999999 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M454T260 5.16181634493595 1.82683081668267e-05 0.00216450216450216 0.000183573076168702 0.00565386624040257 1 1 1 1.24891437015651 Sc:Vv 0.414825332417364 4.62988041061106e-08 up 10518 M454T260 454.173417074961 454.168026619825 454.177075687142 259.77 256.1 262.035 15 15 4418 11316.8882091891 4915.0332 14017.5904372643 8627.77586842105 13561.3598421053 11293.7788235294 12090.46795 19111.7258 9436.06551724138 8075.83111111111 9720.02854054056 17765.6970977783 5129.90624999999 16891.8109375 5003.05711764705 4173.0975 8630.65357142856 9397.11060660226 4327.44518181819 4338.45000000001 24308.1319376628 29747.55884552 42608.1824833039 24363.316813151 30876.2352561951 32364.5419006348 [873][M+3]+ 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 phlorizin CPD-12447 2 Phlorizin;EXP C01604;C15554
M454T346 14.8918654624314 2.77050431709003e-06 0.00216450216450216 5.49288688971795e-05 0.00565386624040257 1 1 1 1.46211978875332 Sc:Vv 0.208865741576102 0.0485204951883471 up 10514 M454T346 454.139454334609 454.137481349439 454.140957912814 345.791 343.016 352.407 24 23 87967 18228.2932051282 4768.01034482759 6578.86210526317 7929.18000000002 5290.23611111109 11904.1533333334 88965.3421578949 128676.026769231 127290.4625 140955.440388889 147165.212153846 132622.9016 120636.706666667 178702.051111112 4645.95052631579 2706.21265411377 4824.855 7912.1232972973 1380.09761657715 7121.53106079102 262359.2465 139271.552631579 175334.265473684 162746.295428572 112500.226842105 181593.886666666 [876][M+1]+ 4 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Naltriben;Nafcillin C20166;C08124
M454T462 100.66047937119 4.02150140002466e-05 0.00216450216450216 0.000319751418202085 0.00565386624040257 1 1 1 2.28724429713684 Sc:Vv 0.381651975673776 3.15092184032208e-07 up 10508 M454T462 453.965889023641 453.963554915993 453.967410025742 462.432 445.946 479.207 16 16 13584 286.686971664429 212.376218523298 0 181.552937825521 259.518768310547 106.725394112723 11266.4897222223 29408.0573333334 24128.3334285714 16762.4 19783.68 18536.958125 11214.30024 9870.74759999998 319.666168212891 110.774204799107 1300.81384615385 134.114805221558 408.690032958984 822.564000000002 45997.30275 58075.4012 31309.4364705882 51575.0366999999 19410.5675000001 27299.2000000001 [881][M+1]2+ 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M454T503 0.0775428401469391 0.000422466347297508 0.00216450216450216 0.00170685114954529 0.00565386624040257 1 1 1 1.70142488361127 Sc:Vv 0.301141670967844 1.65512770698613e-08 down 10523 M454T503 454.264493674333 454.263093042539 454.265760498605 502.862 500.167 504.829 14 14 1695 6495.43163481213 12015.452375 15217.8357575758 4604.53517078218 5497.453125 10869.7088461538 5130.181375 4295.7865447998 4653.34 4052.20402173912 4326.29957894738 3375.8762 1588.62899999999 5600.42275609757 3108.391875 2234.66816711426 2608.97127532959 1547.282 1805.52727272727 2622.27911111111 902.291034200917 159.455440355384 698.4947265625 424.387929815995 91.6508152173913 512.970913794733 142 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Istamycin;HC-toxin C17996;C15676
M454T507 6.418602569157 0.000458787254779888 0.00216450216450216 0.00181798508744427 0.00565386624040257 1 1 1 1.15363611626665 Sc:Vv 0.894714015259601 6.16491502015539e-08 up 10507 M454T507 453.959586373332 453.957710079505 453.962285575866 507.012 499.109 511.595 13 13 9217 668.167808532715 799.855990323153 1042.66005743118 714.415683746338 732.74813079834 958.427115546332 38381.2700000001 9873.00947368422 8841.65731250005 8995.50551757813 5552.69000000002 6456.68292857142 12385.0588235294 4760.54663157897 2423.42526971726 1242.28369140625 1402.2609439426 825.306193033854 1293.25656890869 2279.7604637146 14220.7058823529 26022.22175 6813.12923076923 36958.209260274 7746.26400000002 9390.73966666667 [M+H-2H2O]+ 488.971 180 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pyridalyl C18484
M454T508 18.4254440861439 0.00287409056581033 0.00216450216450216 0.00755436681918894 0.00565386624040257 1 1 1 1.65519400566597 Sc:Vv 0.469617182152372 0.267791099816289 up 10528 M454T508 454.453808805973 454.452249687839 454.457511060706 508.0455 504.935 512.246 14 14 14012 0 304.763817196801 43.08251953125 0 534.074965413412 0 16963.0900000001 45211.1565000001 35559.6078750002 34950.8497692309 26911.6364285714 22590.8475882354 18535.4479230769 6685.59883333337 95.0676223754883 0 863.525148279527 189.485175637638 0 211.196235988451 16991.3238095238 25784.2335384615 17548.9013333334 7291.14947368424 12244.848923077 10672.2900000001 [882][M]2+ 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M454T509 15.2888760671384 0.000139432505420482 0.00216450216450216 0.00075718612758827 0.00565386624040257 1 1 1 1.60036594275712 Sc:Vv 0.300210388453328 3.01740217616436e-08 up 10509 M454T509 454.002651625586 453.997429276979 454.004876312102 508.8995 500.395 511.66 14 14 4308 1746.46849524457 932.501898871528 1248.28420681424 1054.74874045632 1303.45128562234 1160.42249367454 4058.94220588235 7458.38944444447 6276.49407999997 5437.524 5125.32428571428 9045.03723144531 6085.18242857142 9482.32912000002 3393.34055808738 1349.45063273112 1157.3928 915.195409360139 1669.00855553668 2604.00166429792 17414.6327272727 29567.3137692307 12299.6066666667 64851.9434931507 13512.5340000001 17126.22384 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Phosphonoformyl-CMP C17945
M455T162 9.64765016647168 4.82457181329269e-06 0.00216450216450216 7.87812372345586e-05 0.00565386624040257 1 1 1 1.42208499052817 Sc:Vv 0.258009110914087 0.249632193508471 up 10551 M455T162 455.22395512893 455.222293841292 455.225270015298 161.936 155.281 174.62 23 22 20505 16167.9508728852 15357.0168645522 16270.3075789474 17391.56185 14533.0875 5211.75600000001 102575.655 125170.754352941 94644.321 180040.481038961 87624.375 152921.738854167 126999.17125 148366.0959 14280.4746453421 17739.9680689655 17818.3678378378 8905.36679999998 13910.904 20406.3728342364 353867.674468085 167658.820482759 142089.726944444 137434.259230769 199092.760714286 305475.233357143 [886][M]+ [M+H]+ 454.211 33 11 110 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Usambarensine;Buclizine C09249;C07777
M455T240 6.53581739659028 5.11431671587191e-05 0.00216450216450216 0.000370937826209167 0.00565386624040257 1 1 1 1.38137333932589 Sc:Vv 0.246961700337997 0.246959945648456 up 10552 M455T240 455.223704517723 455.221280257146 455.225321309432 239.78 218.988 249.14 17 14 28433 9021.37859168419 2539.8 6475.3942857143 12039.1715924298 4793.76562499999 8951.58733333333 31346.4709545454 36422.883 50549.7764705882 32826.58848 49573.5191624959 51509.89159375 27208.6957894737 41569.4330333334 9619.42145874023 13142.0477046967 38753.1685791016 11847.2953491211 6156.66398355235 11322.2065000181 57567.9734802246 58349.6916265073 34767.0979565218 89743.8206896552 67029.7401891892 62926.4249267578 [M+H-H20]+ 472.223 124 8 55 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M455T250 40.6520015414853 6.32326168766038e-08 0.00216450216450216 5.1802974116933e-06 0.00565386624040257 1 1 1 1.84835417458464 Sc:Vv 0.0608842532625936 0.0262866325688284 up 10543 M455T250 455.150902066823 455.146359724852 455.152261074926 249.916 248.524 253.92 17 17 239087 13305.9875002774 18446.1728782654 12792.2693481445 20669.6274285714 41280.8369954427 12428.5845833334 443447.051428572 469043.029285715 416861.654599999 447625.155650001 438525.18765 476141.674 501145.882857144 461165.421857142 22317.2024504009 46079.0485941569 52510.5018107096 26049.349105835 2182.67434782609 25718.9398835835 741019.04447619 831182.849285715 1340584.70086956 1101899.626 1476229.88086364 1162401.90857143 [M+Na]+ 432.162 68 14 404 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Zizybeoside C17564
M455T265 4.0575278107981 0.000338627293990226 0.00216450216450216 0.00144877769120927 0.00565386624040257 1 1 1 1.07839411062116 Sc:Vv 0.289498502548111 0.258868744092567 up 10544 M455T265 455.150923230546 455.147842925856 455.15324400433 265.303 263.857 274.286 18 17 40099 11504.196 16000.9772222222 15561.564 8727.36225000003 12463.1520666667 31358.644695282 28871.098047619 40563.3938181818 57202.5225200002 28008.7428571429 30789.7850646973 42657.3408695653 35386.7255238095 25659.028994751 4740.29999999998 7272.14764705883 30262.0073604584 23422.2055178571 28082.9566735162 24076.5958610983 64565.9993333333 139783.200307692 65293.4877353244 33641.5515882353 74727.4662331029 43355.6144672741 44 8 890 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Eupachlorin;Sirodesmin;Gnetin;epsilon-Viniferin;Zizybeoside C09417;C10617;C10260;C10289;C17564
M455T29 91.978148197947 3.04562093486965e-06 0.00216450216450216 5.86649178500154e-05 0.00565386624040257 1 1 1 2.16040431933995 Sc:Vv 0.493012961985257 0.176123831017571 up 10549 M455T29 455.182500791422 455.180404107628 455.192670077696 28.971 27.692 48.839 14 14 76504 1036.20478116549 865.399200000001 591.62255525589 275.136116027832 1430.91427357992 377.533079587496 2877.99 7903.59952380952 6807.86615384615 10413.2540909091 14433.4039473684 11660.965 10551.7183241163 19424.5125 2255.17272727273 1019.33604313777 493.099492754255 666.195672307696 911.375744683402 871.803223882403 10888.4371428571 77631.4107724598 88044.5528030303 160904.085714286 85837.0333333333 91289.5629411765 [M+K]+ 416.219 1 3 19 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Methylprednisolone;Deoxyschizandrin;Hellebrigenin;Magnosalin;Arenobufagin C08179;C16951;C16969;C17847;C20035
M455T325 0.283779699461983 0.00143878061900711 0.00216450216450216 0.00438756163599759 0.00565386624040257 1 1 1 1.09781500453853 Sc:Vv 0.221422993032903 0.221436607264485 down 10532 M455T325 455.009922677343 454.999918661968 455.011599914802 324.82 312.128 336.676 15 14 1984 4006.25940000001 4539.08526056463 5434.64024999998 4036.95455932617 3214.98133333333 2463.10428571431 3071.53227272727 3553.54719682173 2287.89412897283 2752.748375 4089.52923076924 2599.87952575684 2209.80069247159 3410.37377929688 5228.7008 3018.54375000002 3006.25750000001 3789.02380952382 3963.26375510476 4714.88285714285 1380.918 1631.03526722301 415.477800000004 2849.41476995295 1110.20000000001 1321.56911399148 [M+CH3COO+2H]+ 393.982 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M455T346 9.05625745586815 8.42532581695162e-07 0.00216450216450216 2.50776090202279e-05 0.00565386624040257 1 1 1 1.33908281469958 Sc:Vv 0.193359397367743 0.0361354012245225 up 10540 M455T346 455.135996030286 455.131861167805 455.137655856624 345.75 344.792 352.586 21 21 40744 9930.5319473684 7087.44444444444 11025.9826829268 4495.09263157893 4663.97688123915 7675.25333333337 50941.1752105264 65195.4013333335 63225.9041666665 76092.8361111111 78807.1177894737 60897.7368421051 63173.4536842102 88811.2820000003 5566.42924097965 3648.56659256785 7334.22642758018 6931.57436206897 1979.32629715769 4411.57333333333 140423.618947368 78552.7395000002 81714.4970526313 86188.5450454547 56267.1152631579 96079.0673684211 [876][M+2]+ 4 2 273 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M455T42 5.33083092034835 0.000272427883256516 0.00216450216450216 0.00122906163601184 0.00565386624040257 1 1 1 1.17370759923018 Sc:Vv 0.359156261871775 7.25025235266704e-09 up 10550 M455T42 455.205008562261 455.201711772677 455.209737897749 42.084 36.286 58.256 24 23 33260 17590.90352 9810.23184712728 12313.1158333333 10957.9803333333 16259.4823529412 3362.71431578947 24789.9507058824 56686.40595 74286.3066 69495.16595 69713.55 68184.4589473684 58729.7383404255 106269.8442 10005.125 19273.12 6504.80030769231 11809.1470588235 10323.5086666667 9249.24000000001 40708.1298277113 127009.099058823 80539.4831363636 62022.4571428572 119967.294117647 67193.795 [879][M+2]+ 77 3 34 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 8 Obacunone;Inflexin;Grandisin;Magnosalicin;Schizandrin;Atractyloside;Distigmine;Fluphenazine C08775;C09111;C10622;C10657;C17064;C17864;C16823;C07010
M455T508 8.00594068039958 1.48873228604824e-05 0.00216450216450216 0.000161765485093061 0.00565386624040257 1 1 1 1.44824286459734 Sc:Vv 0.299990855994206 0.0232400190803254 up 10531 M455T508 454.955312138787 454.953235573576 454.95802952231 508.0455 500.395 511.595 14 14 5468 2053.25902175903 2998.24365234375 3564.70255071467 1724.04385986328 1563.68559074402 2139.40045166016 18565.4653333334 16371.8830000001 13674.4063999999 12645.75675 12860.74 11589.8978571429 10342.7907692308 5179.38333333337 5133.96701049805 2454.31092026654 3351.95986220416 3640.85831227022 2529.57103678385 3713.41183073624 12663.1599999999 17031.2071111111 10244.0416666667 34075.68384 10783.0665833333 10865.2659090909 [882][M+1]2+ 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M456T163 11.1432707307031 2.59573147357171e-05 0.00216450216450216 0.000232653211087069 0.00565386624040257 1 1 1 1.41855441639402 Sc:Vv 0.266147013708364 0.226292170771923 up 10569 M456T163 456.227111942792 456.223422448759 456.23511399002 162.594 155.211 171.41 20 18 5810 5433.45415878296 1391.43828571429 8975.61058313706 7729.34374192182 3846.31905882353 5780.3337430452 32136.1437272727 32482.444 21477.9033333334 26286.8023586273 49082.4368666667 40610.6776470588 32608.5782857143 27482.8091935484 5299.08463160197 5532.1096273569 3330.87857142858 1507.17054545455 1191.61466666666 4906.06521739131 134249.466521739 81665.144 25784.9088235294 42174.71296875 54721.1057080078 85919.6980384615 [886][M+1]+ 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M456T258 7.52650610140141 0.000399943140268106 0.00216450216450216 0.00163780268203836 0.00565386624040257 1 1 1 1.24526206351242 Sc:Vv 1.31301550346819 1.30139068112692e-08 up 10567 M456T258 456.190643758581 456.188633769731 456.19829867665 257.737 250.363 264.028 20 19 57507 6544.06879999999 15211.5981369863 9155.00538461539 11239.2581538461 26238.0669230769 17757.0306060606 23231.36376 27852.86 17327.4509411765 9424.63363636362 7252.62222222223 11804.9949361702 5417.63999999998 106420.608360799 12352.4803076923 13226.8284210526 19641.1938461538 16428.850425 20401.7067096774 12188.9903953488 164068.263704427 194617.732444763 302192.007659912 275734.706133807 335338.212249756 249331.752410889 [885][M+1]+ 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 paspalicine CPD-16961 3 Paspalicine;Glaucolide;sec-o-Glucosylhamaudol C20553;C09465;C17484
M456T346 7.66071889375957 4.66443219174199e-07 0.00216450216450216 1.67705594123274e-05 0.00565386624040257 1 1 1 1.30477698292375 Sc:Vv 0.126194114074858 0.0112950332408891 up 10565 M456T346 456.138679732561 456.136699057652 456.141116550923 345.7355 344.792 348.977 14 14 7860 2784.82138824463 1552.14303229837 2527.27819824219 1259.78672981262 1440.10684742647 2078.71536254883 12293.4360000001 12925.5745 14159.5472222222 15119.7325609756 16237.6026666666 14248.7291111111 14605.0666666667 16961.6728421053 1552.62459182739 1022.6000213623 2160.56115902171 1724.7071472168 735.935451507568 2402.49248908548 28726.7921052632 18794.3257142857 18326.3507142858 19739.0477419355 10522.81125 20644.0657142857 [876][M+3]+ 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M456T42 4.32500904803697 0.00100535216610685 0.00216450216450216 0.00332300405311169 0.00565386624040257 1 1 1 1.09379152041551 Sc:Vv 0.421843354248766 2.98811068041274e-08 up 10568 M456T42 456.208164151942 456.206294361919 456.214568437701 42.372 35.06 44.08 22 22 12303 4588.66285714286 3289.04742380778 3530.6982 3300.98353333333 7601.69943910486 3432.37714285714 3146.42557142857 15307.4214736842 17482.2157647059 18273.99565 18220.7221578947 13998.5190666667 13151.82 25877.2973684211 3751.185 5303.35 4045.9702351888 3017.774 2553.17222222222 3164.0367 11515.1702813043 32078.4728571429 27035.4685 11701.8416666667 52572.2923783784 25641.4171538462 [879][M+3]+ 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M457T162_2 13.2119376146413 1.94041681646928e-05 0.00216450216450216 0.000190270896674139 0.00565386624040257 1 1 1 1.45032030394822 Sc:Vv 0.215444750544853 0.161935048083571 up 10590 M457T162_2 457.239524918686 457.229344662013 457.24129176644 162.3445 155.211 168.797 24 24 29554 9135.25099999998 17383.0363636364 30806.9103502546 4901.28235294116 11395.3720714286 15649.2595484117 125984.5801875 117369.553888889 172383.642538462 103652.198318182 164527.846446429 174263.143132075 190236.789854545 157567.892698113 3789.83368421053 12278.5056 14360.8952307692 6252.736875 10844.0030416667 8448.43200000001 523974.657155172 364996.623509091 108825.823913043 290659.017727273 244980.903392157 240588.958040816 [886][M+2]+ 33 11 103 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M457T316 0.250936050105424 0.00228473524546035 0.00432900432900433 0.00633379681227948 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.15397668828284 Sc:Vv 0.462226809795553 0.271870537584985 down 10576 M457T316 457.063892064369 457.055297414421 457.068906649433 315.65 308.022 320.196 20 19 5328 21377.94304 20434.0822254528 17074.0247647059 6606.52882352942 16463.0235714286 14327.15284 22924.86684375 22270.71 6272.41859999997 11467.1078571429 5727.33125000001 19217.5963636364 24208.8079595151 23132.1021277386 18809.8535766602 5393.127 8854.35196153848 20943.8845658736 8728.62956521738 20686.8010094684 23626.0808333333 11961.9508823529 27630.8558827276 8571.97249999997 8008.94190476191 4013.68941176472 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Glucocheirolin C08405
M458T302 0.0229415029877518 7.33321188252062e-07 0.00216450216450216 2.262902154929e-05 0.00565386624040257 1 1 1 2.0939704016867 Sc:Vv 0.541892570440013 3.02866625137963e-08 down 10594 M458T302 458.036555223915 458.033133770433 458.043381363598 301.6365 298.592 313.936 14 13 9387 22001.5852105263 11553.064 15018.4916000001 10351.4514545455 29531.4182857143 8372.13715384617 5508.53306666665 4792.18838500977 2995.54929411764 1681.12833333333 1110.12000000001 3459.19635009766 4567.15592193604 1004.69897867839 3568.75586373465 5291.9098336356 2515.29574999999 9581 4221.43310077374 7405.098 1974.07747395833 663.194876534598 652.73679460798 1412.03472464425 753.855045572917 163.703125 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M458T303 0.294332176552086 0.00030186185158784 0.00216450216450216 0.00132672515481056 0.00565386624040257 1 1 1 1.08142188468908 Sc:Vv 0.292284891139623 7.66644066938575e-09 down 10597 M458T303 458.08621643447 458.082383878573 458.091570562136 302.538 300.532 317.263 21 21 8202 12942.924 11329.892 15104.472 25795.7186 24509.93615 22348.7798333334 24940.2297407408 18881.725 17340.3504615385 14182.6034736842 11036.5854545455 14378.2391304347 24171.6658181818 12053.9395559211 23562.1679999999 25087.2969333333 30144.9708 21019.6507368421 37396.7521052632 15814.9909142857 13125.632 12635.4492123252 13651.3099686472 8144.12527777776 16477.8464538574 14902.7645874023 [M+Na]+ 435.103 17 3 123 TRUE FALSE 0 0 1 0 - - - - - - 1 L-seryl-adenylate SERYL-AMP 0 - -
M458T36 16.8202752783273 1.29582544354862e-06 0.00216450216450216 3.30477651622584e-05 0.00565386624040257 1 1 1 1.80507471784779 Sc:Vv 0.510581241086922 2.39672337796124e-08 up 10606 M458T36 458.222416512596 458.219011031294 458.231988871265 36.319 33.582 43.842 15 13 8107 1798.72615384615 1357.39318253012 1631.84009809494 1911.27953453064 1865.46534538269 2711.48602656314 4592.19728 3767.2425 4182.07561538462 8088.18883895874 11963.1349565217 5180.196 2767.451875 6819.23573333334 3080.0202875552 1537.98951272964 1709.36148490906 1597.18407249451 2144.57693481445 2411.37231349945 9793.97160412016 12773.3491698113 21214.698875 7477.02142857143 30423.1757142857 17440.8757368421 [M+H-2H2O]+ 493.238 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M459T191 10.5114720246718 1.54547850531189e-05 0.00216450216450216 0.000165333856114212 0.00565386624040257 1 1 1 1.62337062865566 Sc:Vv 0.139177439370669 0.0882122797188334 up 10632 M459T191 459.251267440873 459.246802171937 459.255454302407 190.955 174.133 196.338 27 23 10376 6564.86599999999 11018.9727659225 15881.2873161717 7477.49277272728 3792.79722222222 5926.01666666668 52514.3299736842 40637.9264516129 46242.6039024391 52695.9120697675 42762.72 48418.434375 45851.974 32289.0441290322 16909.4392 12124.292125 10377.4825 11689.2857646942 10295.4055714286 18023.9541176471 144306.317272727 86119.7006249999 81088.070893617 68987.6885714286 122763.244596774 82790.1142325581 201 8 59 TRUE FALSE 0 0 1 0 - - - - - - 1 1-oleyl-2-lyso-phosphatidate L-1-LYSOPHOSPHATIDATE 2 Astemizole;Stearoylglycerone C06832;C03805
M459T211 4.684269958424 0.000696843291719201 0.00216450216450216 0.0025154395396815 0.00565386624040257 1 1 1 1.29291880883422 Sc:Vv 0.155928427092729 1.36970132268021e-08 up 10633 M459T211 459.250036887715 459.245461758635 459.255671618305 210.778 201.402 217.45 18 18 11278 18790.6760602679 5822.01696 17337.4823071289 3664.94425 9464.49973678589 5800.88582819158 31826.6731851852 25108.4229032258 27592.1253333333 30609.8 30003.4790943287 23348.3492307692 22819.5903157895 19466.88 12020.5164355469 5434.31578947368 19758.702 7642.75391304348 5619.69171428572 17177.7453846154 73745.2128214286 69282.9683478261 43028.5515789474 49877.2339928669 41058.3481 33205.3283600001 [894][M]+ 152 4 37 TRUE FALSE 0 0 1 0 - - - - - - 1 1-oleyl-2-lyso-phosphatidate L-1-LYSOPHOSPHATIDATE 1 Stearoylglycerone C03805
M459T319_2 6.33671539476154 1.02213417954668e-06 0.00216450216450216 2.85046088535527e-05 0.00565386624040257 1 1 1 1.39216251833391 Sc:Vv 0.392546820994907 7.14058675743764e-08 up 10629 M459T319_2 459.214902136446 459.207397122428 459.219825136929 319.086 314.592 320.281 15 15 7860 7956.09042000001 7467.07658034104 9686.91657433143 6908.23433140346 6081.54578944615 7985.03999999999 5947.34400000002 9173.1884765625 9705.56727272729 8248.12500000005 14725.82375 10916.108 5766.78 16257.5246233259 9618.7792 8656.01333333333 26582.3775 9948.71739314153 3087.55632672991 9251.28400000002 16396.3571073092 20269.5469970703 22032.1766666667 30016.1195454545 34533.8480000001 23060.06 [M+Na]+ 436.223 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione;9-Fluoro-11beta,17,21-trihydroxy-2alpha-methylpregn-4-ene-3,20-dione C14664;C15269
M459T34 14.2019380774466 0.000159848026874022 0.00216450216450216 0.000833407207076661 0.00565386624040257 1 1 1 1.68214764028988 Sc:Vv 0.192841485539002 0.100052652538093 up 10626 M459T34 459.178897756361 459.175685406508 459.181551221948 34.306 24.927 44.106 23 21 12200 3451.16146541464 735.736615384615 3857.56006622314 568.241538461539 469.27 844.902857142857 5573.51666666667 7274.42938461539 10554.237 7369.6875 8647.79 8300.61166666666 9374.781875 8165.3 1446.371 4857.07144565582 1157.22666666667 1670.306375 2678.50384521484 415.146666666667 21382.5027058824 31192.6194651163 47446.812053299 42124.5221860465 32447.7531818182 18457.6311764706 34 2 13 FALSE FALSE 0 0 1 0 - - - - - - 1 (Z)-1-(glutathione-S-yl)-2-phenyl-acetohydroximate CPD-12384 0 - -
M460T193 5.86912688864662 0.00134163972642204 0.00216450216450216 0.00417182180998253 0.00565386624040257 1 1 1 1.45462470521307 Sc:Vv 0.215564889042576 0.199971993019051 up 10659 M460T193 460.255036180997 460.250166905179 460.259552126038 193.33 187.463 198.657 13 13 2787 1073.6572 4757.00317382812 6572.40439860026 1361.36 1235.96153333333 1637.24571428571 10903.2924 5439.19 10860.8987109375 10646.6303100586 8773.4775015024 12394.7328186035 10547.4462857143 9000.64238708496 7143.5320142663 3173.8557 6667.04783121745 4408.33053283691 3116.65091451009 8194.80006674062 26482.1739130435 28474.9705625 22413.1942432432 19245.8175 19605.7310158866 14024.5231818182 [M+K]+ 421.293 76 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M460T343 0.0374677835262162 0.00018833448527022 0.00216450216450216 0.000936653360119278 0.00565386624040257 1 1 1 2.02251157414897 Sc:Vv 0.244170495093398 5.05954369250628e-09 down 10640 M460T343 459.913426094427 459.910515295293 459.919453802981 343.2205 323.465 358.987 22 18 12194 17815.8462631579 6841.23999999999 14765.4607647059 25054.8199999999 35970.4458421054 14132.1776470589 1908.4188 1538.22000000001 1626.47218181818 1970.52183333333 2023.69050089518 1800.82542857143 3097.31486129761 2041.46709090909 7788.01058823532 18919.3333333333 9936.91649999999 3546.97915151515 10509.6821666666 7268.34988888887 552.925508626302 186.824249267578 411.217033835018 0 361.885311126709 780.512243270874 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M460T345 0.0386540702418389 7.7270870267582e-05 0.00216450216450216 0.00049106682255998 0.00565386624040257 1 1 1 1.81395966899827 Sc:Vv 0.105549514821747 2.6839014205903e-08 down 10645 M460T345 460.113678393081 460.112307292273 460.11500208601 345.292 341.633 347.574 20 20 38273 49511.8571999998 20150.1706666666 38892 98955.0400625 114943.696 50604.2640000001 55504.5915789475 54942.6705882355 45698.509888889 54933.5298235292 56973.5771111109 43346.5992500001 52146.7576470591 58187.4190000003 28111.8476470588 64381.0394117646 37187.4917647059 20195.6873684211 42230.0932666666 29856.2249999999 2639.25274658203 2443.33679199219 6018.52729797363 436.484962463379 5525.36049079895 4336.50231170654 [895][M]+ [M+K]+ 421.151 4 19 65 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M460T378 0.151091154628754 9.07836922728777e-05 0.00216450216450216 0.000551884110678502 0.00565386624040257 1 1 1 1.32585683497944 Sc:Vv 0.314924983242007 0.269780279566753 down 10662 M460T378 460.286539668708 460.283542479907 460.29068422478 378.044 368.587 396.079 20 18 3417 10800.1552941177 4978.96087500001 4405.58756103516 8987.3402542373 4186.08 3906.136 5938.5728 4717.72395629883 4874.3174 5612.60400000001 8665.00908163265 3685.44000000001 7242.59355882352 8744.01844067797 6389.98176470588 5446.27118988037 15789.9010285714 2903.821875 2291.94 9525.27538461537 926.826760186089 1627.81818181818 2389.65000000002 621.412222726005 2380.26519614772 1065.15304726049 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Terpendole C20536
M460T408 0.0383319141673522 2.10564629266185e-06 0.00216450216450216 4.51753347861777e-05 0.00565386624040257 1 1 1 1.93648863764051 Sc:Vv 0.914931623725233 0.236578335358125 down 10642 M460T408 460.041214104128 460.03690522249 460.043326685112 407.5565 405.581 408.913 16 16 4032 10990.1721428571 4929.36 2975.08689117432 10295.89 10467.6816 8143.0320769231 4634.74892307692 1735.21696980794 2155.43949999999 2850.6775 1471.23333333332 7464.73750000001 15724.7476923077 5439.99999999996 11193.125 7091.18025000002 1887.98110727163 11897.3077142856 12993.6494925373 6828.55075000003 2451.17998046875 500.480688476562 1435.49174083363 1576.84450589694 682.600610906428 1388.28624378551 16 1 23 FALSE TRUE 0 0 1 0 - - - - - - 1 glucoraphanin CPDQT-280 2 Sporidesmin;Glucoraphanin C16768;C08419
M460T44 0.0468645599097893 3.99006326938566e-07 0.00216450216450216 1.50661682978062e-05 0.00565386624040257 1 1 1 1.8467668269064 Sc:Vv 0.316886861762375 6.15845496660349e-08 down 10646 M460T44 460.12363926357 460.11999768578 460.125549413757 43.937 42.094 55.133 16 16 5464 13792.69375 12911.6328 13702 12409.4807333333 27905.3602941176 22591.8676470588 10878.9424117647 8263.45835 4770.4151073255 9445.97732142857 8185.91411764706 3402.36 7364.66625 6685.72 2566.91296 1248.12403308644 1440.07159895055 9805.68586666666 3271.75459241867 1769.93307692308 1334.9718978405 1910.04446268082 3512.27915598551 1513.10133870443 2362.49493408203 2500.9749646868 79 3 26 TRUE FALSE 0 0 1 0 - - - - - - 1 (-)-epicatechin-3-O-gallate CPD-16530 1 Topotecan C11158
M460T477 50.1641248598267 6.72448178507951e-07 0.00216450216450216 2.13940944242538e-05 0.00565386624040257 1 1 1 1.82881517480239 Sc:Vv 0.540275686795647 0.050970762321421 up 10667 M460T477 460.497356308088 460.493230793309 460.50383610033 477.141 474.856 481.79 13 13 4911 196.468292236328 248.568547566732 0 421.717041015625 478.272025730299 1048.60077965778 8538.53583783784 8973.11293945313 10885.0859 9207.52168 10332.3850434783 19627.4337142857 18952.1763 1437.51857142858 642.681037902832 174.846818190355 851.7060546875 432.805455525716 272.165727539063 498.841204833984 31019.99616 37993.5123461538 8677.94794444444 11722.1062962963 5055.64736842105 11168.7377777778 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M461T214 11.7880551903202 4.5194256100449e-05 0.00216450216450216 0.000342805721918051 0.00565386624040257 1 1 1 1.52925156044425 Sc:Vv 0.61236971154953 0.0764369310047643 up 10682 M461T214 461.134294114197 461.132700884736 461.136063095295 214.3405 208.104 221.651 24 24 51932 15273.65 9256.80000000001 18712.3421052632 7555.90555555556 7226.77039999999 4684.49473684211 6804.44159999999 25156.4471052632 48233.3660526316 71175.2336842105 59548.2611111111 24435.5933333333 15554.269 52608.4 7434.1210212766 3688.57777777777 8399.517 3620.7325 998.686786227756 9830.90666666668 49834.5633157895 185961.259736842 61593.9005555556 127539.72 60854.4 66865.6574545455 [M+K]+ 422.173 69 6 77 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M461T238 3.2661650051865 0.0010978237020369 0.00216450216450216 0.00356156547043263 0.00565386624040257 1 1 1 1.02290626172226 Sc:Vv 0.320703966873276 0.0527643468313606 up 10684 M461T238 461.16106959453 461.15980697307 461.168234298993 237.85 235.603 244.856 13 13 4442 9860.11988067627 9716.75599999999 9831.6462962963 7691.0878095238 10052.2666666667 13248.1164705882 12941.9073333333 10661.8342590332 11243.5151698113 7364.97422222222 10326.9295463562 11292.4762669614 4747.7375 5170.67228571429 5189.22290039062 5756.49029300087 6822.62417391304 3679.21052631579 3071.30756578947 6816.29469992898 32544.5509677419 12693.33108 8601.0026994185 12256.8977796767 10400.6768521396 8883.05712890625 [M+Na]+ 438.171 39 2 83 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Morusinol;O-Demethyl-N-demethyl-staurosporine C17868;C21128
M461T325 0.213034624272969 0.000290422274498086 0.00216450216450216 0.00129092426513195 0.00565386624040257 1 1 1 1.31320045851966 Sc:Vv 0.14920013296952 0.0117291606621184 down 10672 M461T325 460.990255773562 460.987161850417 460.993888516819 324.884 318.542 327.925 26 26 6671 18780.9840000001 14781.9869999999 21278.56775 14432.88 13168.12 13938.1481 14944.4146206896 13933.6544285714 13282.1217692308 12119.2499999999 10092.3272727273 9144.1671333333 12124.2836470589 13274.3114285714 15327.6454 14781.5385 10087.803 13530.8799999999 16614.5376 15421.7646666667 13545.3318181818 8390.88011111107 2847.16267741935 4012.86052941177 5996.17454545452 6227.80575 [898][M]+ [M+H]+ 459.98 47 2 48 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Hexaflumuron;Chloramphenicol C18861;C11727
M461T39 12.7087444641327 1.21020085453762e-07 0.00216450216450216 7.64964056279508e-06 0.00565386624040257 1 1 1 1.63421465638514 Sc:Vv 0.089009021049836 0.0583569939149048 up 10686 M461T39 461.194558805701 461.192131562293 461.19600591557 39.29 37.508 41.935 15 15 21889 5027.73072280884 3667.79228331826 3752.50459597661 2968.22111797333 4148.73918533325 2237.675 18816.8975 15683.3256315789 17296.1434736842 16576.085 18650.6692903226 20323.16859375 19404.6705263158 17698.3042857143 4734.75943113963 3617.81321488894 6350.35825171837 2493.83368404095 2937.64930419922 4237.51296263475 77494.5506164384 61114.3895757576 50215.7865517241 71427.7942857143 51131.8232615385 54274.5364736842 [M+H]+ 460.187 8 1 126 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M461T40 4.08903027467861 0.00221880623321111 0.00432900432900433 0.00619484798951864 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.1296882414654 Sc:Vv 0.141717862900375 0.0344625446450909 up 10690 M461T40 461.323731005528 461.317842273005 461.326498094197 40.122 38.874 48.724 17 17 16404 3510.44849940709 1195.10688888889 6227.74377322197 4077.70217081706 3891.1424407959 2358.6713125 6420.44742857143 6531.07569230769 7444.47115384615 6978.53909090909 7612.56569491525 8986.90125 7825.04470588235 5758.807 3830.5 3722.61927272727 6800.51091308594 5680.16422017415 5900.62568944295 5800.91212463379 6488.05730769231 11971.6658487956 12237.2523529412 34971.208 9935.31538461539 13140.3742758621 [M+Na]+ 438.328 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M461T433 21.3898487811371 3.95535958451757e-06 0.00216450216450216 6.93042662223146e-05 0.00565386624040257 1 1 1 1.80537239839418 Sc:Vv 0.445039151859229 0.0790449848141933 up 10674 M461T433 461.025973302941 461.024131859231 461.026630394733 433.0255 429.325 434.989 14 14 7371 1238.82580184937 442.677396647135 565.170913696289 1183.69140625 735.882316589355 804.105174473354 6215.02399999998 10484.7158823529 12037.4188421052 8446.8269230769 9499.96259999999 6783.77946666665 4526.25 1819.79437500001 2403.08586569393 1698.97001139323 1985.24621761546 1149.24908447266 624.245479808134 2664.89849853516 30045.6969375 10359.7456666666 7006.8098 9183.33666666667 3334.74166666667 2762.05285714287 148 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M461T461 384.097365699631 4.27991931773948e-05 0.00216450216450216 0.000331046127754362 0.00565386624040257 1 1 1 2.32415100025005 Sc:Vv 0.662820899985493 1.09136350789929e-07 up 10671 M461T461 460.954271469449 460.953022016851 460.954951557638 460.649 446.566 468.816 14 13 162810 1581.39266967773 2561.90302207253 2823.25976806641 2336.15647749467 2362.01291910807 1379.93963623047 4426.84918181818 473659.139333334 395415.740038463 294876.4861 282921.300789474 219558.257222223 92065.6521739128 120733.07731579 3450.08313784392 2178.81621518342 3451.8533033288 1816.05172994862 1358.28547469429 1663.295018514 680513.096249999 773987.256666666 412096.366666668 35516.975 194128.031166666 274359.04 [M+K]+ 421.992 54 13 385 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M461T478 89.3062536086432 2.97055867223035e-07 0.00216450216450216 1.22974853202156e-05 0.00565386624040257 1 1 1 1.91641924104944 Sc:Vv 0.666980531512144 2.86102470951851e-08 up 10693 M461T478 461.496959217846 461.49588066396 461.502474657128 477.8375 475.486 484.037 14 14 5348 562.83192952474 246.874617258708 200.422322591146 131.321479492188 466.19103515625 319.167578379313 4585.6633939394 10322.6137142857 9975.32550000003 12671.5556842105 14041.5064285714 19387.9822068966 28811.858275 2008.2575402832 563.658999999997 124.111468975361 543.171424172141 205.392791748047 166.636919461764 534.651982234074 38079.3161153846 46798.7638333333 9327.38863636364 16963.6048636364 7332.41684210526 19080.375 [899][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M462T344 0.0609738039085255 0.00052053398438897 0.00216450216450216 0.00200415262856019 0.00565386624040257 1 1 1 1.79835583577651 Sc:Vv 0.508351294691975 0.101237797063326 down 10694 M462T344 461.912059970581 461.910122009903 461.913925353487 343.621 341.633 347.574 13 13 4600 7160.76200000001 2894.3652173913 5157.45818181817 9116.57406249999 14392.1964705883 5607.99749999999 1921.84605128205 1626.8076171875 670.298876953125 481.446068899972 481.412438964844 1437.31202580379 1879.50130990835 905.093660481771 3053.42181818182 6474.87999999997 4396.4623846154 840.151166666661 3832.02211764706 2831.40000000001 0 295.621398925781 0 219.703110914964 0 199.483605018029 4 1 34 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M462T39_1 5.91837982482716 3.05166271843933e-06 0.00216450216450216 5.86649178500154e-05 0.00565386624040257 1 1 1 1.43273611420661 Sc:Vv 0.22724020665271 0.11362103043648 up 10708 M462T39_1 462.19837226381 462.19588537484 462.200185709735 38.916 37.124 41.935 13 13 5778 1984.48933919271 2673.56679961261 2000.91236057281 3792.83643863076 2033.19888732013 3614.6440297177 4952.8398125 3957.22164705882 6329.2447826087 7585.61610573216 7035.42464444444 5904.59823529412 5550.07894736842 7638.27076923077 4848.05114746094 2188.09388973838 4198.87945034629 2298.19599051225 4628.83914023951 3289.19499146311 23915.4426666667 17712.4607647059 12660.0593888889 19049.5571428571 20354.4521052632 21032.5588571429 [M+K]+ 423.237 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Militarinone C12335
M462T459 205.484022526042 2.4655091259915e-08 0.00216450216450216 3.11688073056796e-06 0.00565386624040257 1 1 1 2.35650422032588 Sc:Vv 0.650463135820829 1.46843941590801e-07 up 10696 M462T459 461.957512697805 461.956513136432 461.958361723956 459.405 447.157 466.316 13 13 20541 385.070103236607 322.181743421053 746.181065368652 962.116255910773 951.081739153181 921.744988692434 668.044000000002 66699.7981600001 57083.02656 41517.8280000001 39187.84 30967.6115294118 12513.1610526316 20444.4705882353 2521.39472961426 5345.8212483724 291.726048519737 1061.30096740723 2838.12395629883 506.081165132068 90984.9885000001 102775.673117647 65419.5200000001 102253.9488 28797.8866666667 45730.7861499999 [M+K]+ 423.002 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M462T477 4.71711358294195 0.000485684542277787 0.00216450216450216 0.00190336299879687 0.00565386624040257 1 1 1 1.05493600782601 Sc:Vv 0.610354511163205 3.36803331105124e-08 up 10698 M462T477 461.996905576545 461.99262520434 462.000601921051 477.0465 464.527 479.874 16 16 3245 2839.51334381104 4444.06287682575 1586.53053350034 2929.07291870117 3366.10081415591 3710.94436778193 2899.69082608696 7430.09308695653 8374.455 8323.21847826088 6613.46183333334 16311.0966136364 13826.0743636363 1592.93217391305 1860.97508239746 8101.80835714285 5921.919921875 1512.23518117269 6906.61858139535 3781.3778503418 24230.3817419355 29589.4396551724 7225.82545454547 11813.5230909091 4257.94421052632 12301.8715333333 [899][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M462T510 20.2855511146396 6.28780088783731e-08 0.00216450216450216 5.1802974116933e-06 0.00565386624040257 1 1 1 1.7978984926997 Sc:Vv 0.513911506211858 8.1049335286811e-08 up 10695 M462T510 461.94060845665 461.939548390575 461.942723027216 509.938 503.22 514.375 25 25 103688 21778.7654000001 26927.1675333334 13063.9266666666 17186.7408 29631.6000000002 31030.8622499999 42370.0200000002 419101.329055557 349847.49173684 331255.825200001 310687.573049999 199151.747363637 99471.2404210526 242340.510571429 22407.0625 21766.6088749998 38436.7130666666 21399.2045454545 11412.96 26323.4793684211 138259.817777777 341679.737499999 326485.088000002 341923.9525 494570.832954545 509778.100333332 [901][M]+ [M+H]+ 460.928 90 13 124 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M463T252 6.33938837219334 0.000109996316469845 0.00216450216450216 0.000631150167269871 0.00565386624040257 1 1 1 1.20860299301559 Sc:Vv 0.285233026391028 0.108884246049992 up 10737 M463T252 463.152028429704 463.149275697065 463.155348691077 252.4285 235.86 256.516 18 15 36044 18194.7205977006 13073.7513178045 21390.0010782878 13637.0485098703 17990.3788146973 12468.7571794872 37126.7769444444 61062.4891304348 70534.7113636363 59254.1162857143 87081.00975 50190.6416842106 48878.1224999999 80237.8429999999 110892.087031773 80013.9426193237 86280.5302734375 98845.0006988525 16141.2221496582 260704.461539132 67764.2000000001 198867.2 94689.8316 146970.9411 54462.7374545454 139961.817272727 [908][M]+ [M+K]+ 424.191 52 10 212 TRUE FALSE 0 0 1 0 - - - - - - 2 2-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetonitrile;sophoraflavanone G CPD-12634;CPD-9441 5 Candesartan;Marchantin;2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol;Bisphenol;Sophoraflavanone C07468;C10270;C15161;C15209;C18053
M463T299 9.84600275754552 1.56496185789437e-07 0.00216450216450216 8.60226824668742e-06 0.00565386624040257 1 1 1 1.56111458534114 Sc:Vv 0.174934166173928 1.32061536594499e-06 up 10741 M463T299 463.177286662079 463.1763887204 463.178709041523 298.95 296.936 303.155 13 13 17579 8120.7953660753 7838.94716308594 9824.70192382812 6232.73264567057 6432.4059362793 4430.16419396034 27341.64 20028.1356000001 18940.3554999999 24612.9749130435 29219.31296875 19411.9284210526 19989.2092500001 25180.5257568359 7850.83666992188 8070.76075108846 8539.24624516414 4307.13356018066 2122.57899093628 9018.66115863507 83818.4696500001 92175.1111111109 97362.7781250002 43830.0771666668 65743.4181818181 75569.6171111112 114 9 208 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine;Holyrine;Difenoxin C20995;C21127;C07871
M463T312 0.168128232125403 0.000389499901509098 0.00216450216450216 0.00160904790655041 0.00565386624040257 1 1 1 1.39075949404839 Sc:Vv 0.51404488832437 0.170530400975625 down 10716 M463T312 462.589860899896 462.582592922508 462.592993581904 311.82 306.551 319.888 17 16 4101 11059.3416666667 15091.2600000001 5589.424 7463.80335998535 9393.25133573092 7612.44617789132 12275.166 7104.02560000002 7008.55392857144 3802.58461538462 2215.1175 6465.74444444442 5665.43999999998 2959.06362680288 11485.7787368421 6488.61526489258 8703.59374999999 5569.63641826923 3555.96230769231 7890.05800000002 6543.76110839844 1426.936 989.514847975511 3817.14045597957 2995.538949149 1198.33 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M463T319 4.69115476346592 0.00289216338818353 0.00216450216450216 0.00759338208014153 0.00565386624040257 1 1 1 1.14158176392983 Sc:Vv 0.191538335244373 0.0831901008785279 up 10742 M463T319 463.177975188771 463.174800412272 463.185086662665 318.918 317.526 326.793 21 21 16856 8132.81523809527 1546.18 7847.68712500001 9347.49219999998 5758.03076923075 14686.2979391347 18769.5 19905.5911111111 22913.0098999999 21694.5755882352 31350.7394594595 29226.4221071429 25659.8800000001 24318.09405 10480.1844761905 11910.8463157895 7063.57272727278 7151.89976470587 5430.46866666666 10995.144 80501.9827999999 77512.955435048 16000.3980789185 27291.8880000001 16570.157477061 29691.4909790039 25 2 42 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Holyrine;Difenoxin C21127;C07871
M463T32 24.240749860612 6.05269571055959e-07 0.00216450216450216 2.01590774699856e-05 0.00565386624040257 1 1 1 1.8526269503768 Sc:Vv 0.0528933602332235 0.0319148444051652 up 10747 M463T32 463.282780312595 463.280971248166 463.293834115233 32.359 31.025 41.55 17 17 34881 813.220542526245 1996.19019426618 2433.78241327074 2524.37897574902 2589.20788650513 2517.28736842105 13209.0197333333 14440.4533333333 12976.269375 12676.525 12545.8111111111 12076.3326315789 11824.4227647059 12131.08 5603.46644253201 3540.40305733681 5062.96693611145 2964.84846153846 3900.48214781284 1023.53025 79512.8815789474 99013.1431578947 82003.677 23656.32 48576.5811666667 71031.8368421052 [M+H]+ 462.278 [M+H-H20]+ 480.285 2 1 282 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M463T326_1 7.36093572120272 0.0244389482737034 0.0649350649350649 0.0441026423413555 0.0986486055616434 0.833333333333333 0.5 1 1.04030425502394 Sc:Vv 1.04024674836294 0.139802288993901 up 10722 M463T326_1 462.989401580375 462.984504944116 462.99371471018 325.502 324.327 330.005 18 18 29187 4664.63249999999 3494.66111111109 2540.96328571428 2388.26200000001 5309.52857142857 2922.58125000001 19615.3145454544 26531.6264648438 31040.0847117106 3669.42949999999 2667.52285714284 2621.5757142857 3063.48777777775 3649.84199999999 3348.02857142856 3295.9134 2617.104 3696.58833333335 5351.625 4430.972 2997.58499999999 41665.4848688299 94955.6902077415 63119.9586730957 41927.6651204427 71263.885983785 [898][M+2]+ 47 14 136 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M463T326_2 4.5080457761817 0.000344973913170823 0.00216450216450216 0.00147037999462074 0.00565386624040257 1 1 1 1.08738740957107 Sc:Vv 0.179966387848738 8.53489787970694e-09 up 10724 M463T326_2 463.039233035045 463.037112718188 463.042890321054 326.0665 313.875 329.326 26 25 29187 20088.4378378378 8517.02480434782 17887.2423333333 7511.34400000001 6060.44888888889 22285.5518918919 24574.8690909092 30248.5389 34213.549736842 31869.4174615385 33668.0296666666 42848.1031578947 37536.09625 39334.5079999999 10069.93 5054.77279999999 15423.85 3372.09090909091 7858.51809853002 8909.22500000003 49640.3594999999 46711.9240526316 133543.899166667 64182.2561666669 53716.14 89155.0390909089 [903][M]+ 47 3 38 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M463T400 0.161874494182909 2.81989347864501e-06 0.00216450216450216 5.55334801146221e-05 0.00565386624040257 1 1 1 1.40373129185101 Sc:Vv 0.242793486560941 0.200532920009556 down 10738 M463T400 463.155602006316 463.148853475011 463.15810544558 399.751 396.94 401.549 13 13 13152 43910.67565 37737.0599999999 42454.5916666667 27766.6473000001 31147.02805 34550.4063157894 24188.2328800001 13880.5480491237 19373.08896875 16857.2 24699.7527619047 14759.48596875 14264.5 14715.4875 5778.35440063477 5264.41252055921 5974.21487426758 7168.89300842285 4082.49658813477 6215.431640625 5113.96809297449 6169.35140991211 6823.68383071002 10421.3403213501 4051.37176513672 5951.37118530273 18 1 24 TRUE FALSE 0 0 1 0 - - - - - - 2 2-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetonitrile;sophoraflavanone G CPD-12634;CPD-9441 4 Marchantin;2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol;Bisphenol;Sophoraflavanone C10270;C15161;C15209;C18053
M463T407 0.0318144786219282 1.2762733990577e-05 0.00216450216450216 0.000145841278221914 0.00565386624040257 1 1 1 1.95493510230436 Sc:Vv 0.602979488530794 0.0664938886999775 down 10721 M463T407 462.987050905737 462.984417946089 462.988045123653 407.1435 401.701 408.937 20 20 38265 52323.046875 40438.4726666668 21177.5999999999 71821.0144444445 87263.0298666665 121249.807 41774.4501176472 20487.6676666667 25793.8429333334 22158.5035714285 17306.5961538462 46290.921875 67607.6894444443 10206.72 162720.822857143 80690.5599999997 93922.6590909093 96100.2000000004 132590.54 78662.7093333333 3182.19133213588 1206.71246337891 4795.14606119792 4137.32982211643 2715.34650675456 3195.40585327148 [902][M]+ [M+K]+ 424.023 16 14 136 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M463T44 0.282142317796633 0.00398370339114831 0.00216450216450216 0.00981689389430531 0.00565386624040257 1 1 1 1.1061447169957 Sc:Vv 0.318969881665361 3.71405482671004e-08 down 10735 M463T44 463.154243528397 463.146556266233 463.157439989329 43.8965 28.273 61.458 22 20 6328 17087.7818181818 20282.5517073171 12372.5390909091 9826.89152941177 11552.9832272727 14798.3170588235 8950.82677777778 8191.4976 5412.37996551724 7783.4415 6414.47307692307 4670.48823529412 12775.3655153162 8127.85121052631 12198.0731052632 5803.3952539232 16157.9774878049 8034.97333333333 5508.68582332836 8938.9265 31716.6627197266 9161.60444 18476.1737572165 4012.25018181818 22207.2966628075 8706.28842105263 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 2-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetonitrile;sophoraflavanone G CPD-12634;CPD-9441 4 Marchantin;2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol;Bisphenol;Sophoraflavanone C10270;C15161;C15209;C18053
M463T449 0.233952535301453 5.65532607489998e-05 0.00216450216450216 0.00039725624056612 0.00565386624040257 1 1 1 1.18832295280082 Sc:Vv 0.253743957465907 0.0434419097363586 down 10746 M463T449 463.256134737642 463.254196171053 463.260108763646 449.1685 446.839 450.495 14 14 1536 3956.51499999999 2091.4425 4302.2292 4862.61087499999 3144.28941176471 2717.02799999999 4525.96949999999 4148.77043478261 3077.14424242424 3128.28631578948 3706.73950195312 2322.2973568565 1953.27385350278 3047.56326133326 2508.42317647058 2341.12855080997 3502.5198888889 1371.38 1070.30997185958 2175.19393333333 441.229517319623 723.183441162109 1248.91374126234 1011.98479903372 672.049528121948 612.648354923024 [M+3Na-2H]+ 396.309 153 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M463T463 113.074116555202 1.30725097559927e-05 0.00216450216450216 0.00014749855777467 0.00565386624040257 1 1 1 2.33589515009309 Sc:Vv 0.451241130969392 2.39931292080231e-08 up 10720 M463T463 462.955709169017 462.950071827468 462.959104088763 462.895 447.157 485.479 17 17 9228 445.212350463867 1556.4923076923 150.376248008326 263.601090280633 1095.252 108.375712076823 8622.2166666667 26452.6794583334 21668.5555555556 16076.379 17133.4198125 15097.1747058824 6056.10285 9378.46300000002 1074.59390419408 1375.81409708659 0 453.645454545455 475.125228881836 490.038359069824 35917.83125 46194.3114705884 28741.1305263159 45097.7333333333 13846.7526428571 19810.7289999999 127 4 302 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M463T510 15.8795092863631 1.07003330976567e-08 0.00216450216450216 2.03433509994139e-06 0.00565386624040257 1 1 1 1.73352045363794 Sc:Vv 0.483129933652179 7.55866668026409e-08 up 10719 M463T510 462.944261307165 462.941177444649 462.94609303656 509.553 503.22 514.375 24 24 13328 4008.8759 4428.10199999999 2496.05999999999 3592.92417399089 4520.12220000002 5083.79691666668 7901.02500000005 62712.5418947371 54728.0399999997 51000.1929000002 47189.7332999998 32317.3052380952 16545.3633333333 40537.0725344828 5508.43166666669 6579.19600000004 7446.16495000002 5272.77920000005 1818.74999999998 4534.90916666663 24171.7444137931 48143.5999999999 47445.4971428574 57187.5924657535 63103.1624999999 66990.101020408 [901][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M464T235 8.51875059110345 0.00348655151829076 0.00216450216450216 0.00882104286648256 0.00565386624040257 1 1 1 1.31560600098654 Sc:Vv 0.198601635880495 0.0802615653313254 up 10770 M464T235 464.239617321104 464.238367729652 464.247121733691 234.852 230.508 252.623 18 17 16937 7211.52997108742 521.304000000001 9533.59541731614 5521.55961139386 5308.6159415867 6426.91723388672 14790.8385121951 18474.903 17695.992173913 25312.1513333333 21076.658625 17884.0291666667 14034.9045 17565.5052307692 2753.231 3115.06566586702 11114.9565217391 1249.23076923077 1514.85739621249 6464.54769230769 113675.177777778 66342.025862069 24176.0372314453 40280.4463043478 17569.492064209 12261.8485625 106 3 85 TRUE FALSE 0 0 1 0 - - - - - - 1 L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine CPD0-1082 0 - -
M464T239 7.46772591964771 4.2554293982581e-06 0.00216450216450216 7.23680343685274e-05 0.00565386624040257 1 1 1 1.35854502266495 Sc:Vv 0.151684597721011 0.138118298913688 up 10767 M464T239 464.211652261751 464.203812477509 464.212960500176 238.86 234.324 244.613 15 15 13670 6603.99494222005 2530.864125 5885.13742105262 4027.55089655172 6400.00513458252 8420.43804931641 22717.0539473684 22472.9762222222 30031.5363366263 24878.315 22936.5299583334 24341.8975 21664.8902222222 30248.7704544067 4432.85996573312 4643.05868643301 11302.0123939514 3809.88073730469 2215.43007462113 9553.22910703462 43088.8140789473 38725.60640625 42324.37 107774.638430769 62811.7231034483 57506.0893333333 [M+Na]+ 441.215 [M+H]+ 463.197 124 1 120 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M464T257 5.62700151927964 0.013912563155717 0.025974025974026 0.0273894851007643 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.12160749727531 Sc:Vv 1.03863268365395 5.18251262364923e-08 up 10771 M464T257 464.251209274596 464.248075258421 464.260255337822 257.192 248.381 265.831 16 14 13960 8270.28616394043 4094.80071428571 21487.3189763608 1624.61345454546 3182.02194444444 8398.57755388532 2715.94941666667 31801.7783561375 33651.8143376889 7877.37848275861 2696.13615384615 33013.027565696 2090.69040000001 3040.36111999999 9393.29571533203 5264.80212962963 3889.39 2379.47104 4973.83089015795 3391.57999999999 81556.1151162852 4065.42480000002 28434.5472338867 4635.07764705881 26910.4911962891 53335.978144719 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M464T32 11.8563829890872 6.40588158913788e-05 0.00216450216450216 0.000432093802888663 0.00565386624040257 1 1 1 1.59702210041547 Sc:Vv 0.249216225681898 0.0317391811419461 up 10772 M464T32 464.285907538601 464.278272580307 464.291543982118 32.396 31.122 40.83 15 15 12850 682.326821463449 1218.79738218134 1191.178125 392.404886539166 1403.11655108134 1348.6075 5923.98553846153 5509.212 3973.1115 3923.855 3815.61 4814.22490620613 5097.66461538462 7378.995 2406.92342472076 2400.31023297991 2175.214 1827.12970733643 2003.10274270865 866.842918395996 25720.0317647059 34656.4166666667 26786.9653846154 5396.80721428572 18764.5225 26975.8111764706 [M+H-H20]+ 481.29 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M464T331 3.67414405569427 0.00414190975908156 0.025974025974026 0.0101345334105144 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.02798597163663 Sc:Vv 0.186205051308375 0.15208384537374 up 10750 M464T331 463.929102638349 463.926069895364 463.931928803938 331.3215 328.236 335.353 22 22 2499 1080.16615384615 1280.35848764273 2123.97776285807 571.177333333339 1183.12721252441 905.813333333328 2530.38846153847 3273.55607692308 2861.35764705883 3682.33555555556 2285.788 2696.89400000001 3193.87142857142 3766.38181818181 4826.20204279973 1617.97500000001 1615.6296 1019.02777777778 692.876249999997 1876.93875 8605.38799999998 9099.05100000001 7053.07222222224 1600.58 7384.55714285712 8153.99821428572 [M+CH3COO+2H]+ 402.901 [M+CH3CN+H]+ 421.898 178 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M464T407 0.0463115736949572 1.45500353593152e-05 0.00216450216450216 0.000159575341156221 0.00565386624040257 1 1 1 1.8602582936382 Sc:Vv 0.590355086135703 3.84502521483971e-08 down 10753 M464T407 463.989426288438 463.987616945638 463.990668512079 407.08 405.39 408.937 19 19 10238 14716.676 13042.8474615385 6801.80500000005 20617.0591875 25874.2853846153 36542.6519999999 14191.8386666667 7707.36275000002 6234.45866666665 8042.69999999998 5793.84900000004 14646.15 19627.1880000001 2074.44577636719 45112.0950000002 23397.5889230769 25574.5245 27272.9000000001 37351.2727894737 24145.3493999999 734.969146728516 0 1434.6974919637 1178.45419502258 909.320631760817 691.631864107572 [902][M+1]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M464T463 27.0651791745078 1.06501928923628e-06 0.00216450216450216 2.89516034857903e-05 0.00565386624040257 1 1 1 1.76384813024863 Sc:Vv 0.275093839634905 0.189832741558814 up 10752 M464T463 463.950737925304 463.948248161894 463.961711619309 462.603 445.946 479.629 17 15 4698 297.917114257812 386.169586181641 341.751125938014 1044.59606772975 765.298013787521 325.479572969324 7251.70116666666 6854.78733333333 7467.26892857144 7454.47733333333 6897.418 11625.375 5519.28 4907.791 2262.15680574116 4770.15039242015 128.882574784128 433.640000000001 2922.84961107042 163.890533447266 15767.2375 21094.3863846155 13504.64 14165.8670588235 7014.48700000001 12988.876 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M465T164 5.81340982464925 0.000708546532076576 0.00216450216450216 0.00254751730202578 0.00565386624040257 1 1 1 1.09081567276499 Sc:Vv 0.275199317597702 0.21312669739237 up 10793 M465T164 465.171988060945 465.170614039779 465.174621250788 163.597 142.72 166.25 18 16 12303 5240.81611633301 5688.3150100708 7062.58728027344 2306.72278260869 5374.94099999999 7036.70343017578 28249.6235 38638.0712162162 33536.3310666667 39709.5756521739 18131.793125 38506.6957575758 35115.8903846154 18659.676 4076.2588760376 6035.62991485596 7183.38233531605 4196.80084491598 2405.22555541992 3100.60454545455 96176.7980370369 43974.3437777778 20637.3097419739 23538.1921428571 28602.6842222222 8848.21818181819 [M+Na]+ 442.183 33 4 87 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Lusitanicoside C10474
M465T206 5.96741845566395 0.000500158867673879 0.00216450216450216 0.0019477866204842 0.00565386624040257 1 1 1 1.06450897061394 Sc:Vv 0.271104818067606 0.010543792518877 up 10795 M465T206 465.192720419349 465.18499368176 465.195389642986 205.558 197.745 213.4 21 19 22971 15080.5395789473 19123.9849932271 14921.289 5896.90121428571 12531.58 13764.2798723493 61202.9390769231 48517.3533333334 41652.4583333333 38926.8404615385 41419.19590625 70471.2555555556 78552.7920714285 49726.7262962963 10190.8942060799 7215.00545454545 16464.3892042372 6717.1954372951 3579.40132141113 9000.41246032715 114405.21640625 80144.3199230769 91516.575 68303.7255384615 317235.7135 87128.091875 145 11 329 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M465T317 184.849961041254 3.67813652620374e-07 0.00216450216450216 1.42249510324268e-05 0.00565386624040257 1 1 1 2.27838406509427 Sc:Vv 0.559829519414362 0.271230876989134 up 10792 M465T317 465.170548665968 465.162946220419 465.172836040642 317.169 295.101 321.427 21 17 236488 7777.74353027344 6366.7044 11841.672273763 9999.57277185777 5161.01885604858 5225.98625631893 95179.1762727273 124258.280263158 291348.126875 365860.527157895 385000 220373.471399999 196194.47925 66355.5473636366 8190.86201477051 14401.4854166666 11845.334564209 5925.74294117647 3524.19201660156 8159.90780101103 557976.043434782 244672.580250001 494825.346666666 633443.454473683 923941.148842106 627604.181166666 25 9 766 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Lusitanicoside C10474
M465T34 8.76024050346112 6.69313911705836e-05 0.00216450216450216 0.000444081470650424 0.00565386624040257 1 1 1 1.56759857140305 Sc:Vv 0.312272576412413 0.244559114060339 up 10798 M465T34 465.225978352444 465.222957258152 465.2296839544 34.393 32.342 41.224 18 17 9703 2796.21818181818 744.531669616699 3731.15277767181 2458.28277053833 1508.29196166992 2741.89224002236 11812.4444347826 15757.0736346154 11132.18505 4991.69538461538 8298.86590909091 8615.11485714286 8014.0775 10548.6024090909 4978.51632325546 2775.96 3003.07909090909 2101.44622130143 4114.77809429169 2981.06337995529 30543.53875 36504.6790909091 26987.9896363636 22646.4414814815 36178.4848181818 37664.3988947368 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Rhizocticin;Rhizocticin;Cinobufagin C17960;C17961;C16931
M465T343 49.6105358342977 6.70507938084289e-06 0.00216450216450216 9.67259120006992e-05 0.00565386624040257 1 1 1 1.97659893386979 Sc:Vv 0.263705796938363 0.211907141308877 up 10775 M465T343 464.93472232542 464.925922812569 464.936302222324 343 325.052 353.482 23 20 69121 2101.9878 1072.69268329327 1217.91017972506 11826.717 2425.64666666668 2915.68230769232 14684.4762857143 25700.0538000001 28091.0495555556 28094.976 19182.3420666666 36877.8933333334 25380.3150000001 24564.7433333334 1179.02392343374 1888.23582575871 1632.66904703776 1047.14341383714 566.323999999999 3003.87625 240661.414117648 408250.474583332 92271.0727142858 223434.969578947 162207.548888888 266354.63 4 3 140 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M465T353 5.83099911446656 2.9219034228262e-05 0.00216450216450216 0.000255601328438747 0.00565386624040257 1 1 1 1.25572585877695 Sc:Vv 0.0680195779487742 0.0672547638802981 up 10787 M465T353 465.134695931434 465.132344612249 465.136994850873 352.684 350.002 356.114 18 18 36325 10600.4146250849 9334.41726196289 15615.8757019043 5696.42285952361 7840.82373046875 12745.0389130435 42138.2430476191 50820.15632 44501.7654545455 47690.7841666665 50456.317826087 45406.8175555556 46571.6390909091 46774.6166666668 10579.6222928365 5314.01705932617 15353.9312727273 12014.3092881356 7117.24760253906 19724.0400652174 138856.681052631 117451.332 61679.2822222222 37920.8110869565 52625.3104444444 81864.5906896553 [907][M+2]+ 49 12 47 TRUE FALSE 0 0 1 0 - - - - - - 1 hesperitin-7-O-β-D-glucoside CPD-7073 3 Hesperetin;Archangelicin;Disenecionyl C16422;C09116;C09261
M465T40 26.1527591937367 1.28461038499536e-05 0.00216450216450216 0.000146387747551301 0.00565386624040257 1 1 1 1.78670302754009 Sc:Vv 0.141880032875216 0.0761782979456186 up 10794 M465T40 465.189690488798 465.183578107008 465.191560749117 39.9145 37.508 47.071 18 18 102034 4555.26833942958 1742.4944152832 1902.84571428571 3062.87219238281 1456.15666666667 3414.58280181885 28285.7086666667 25363.1562222222 30343.2186 31910.29 28924.6583333333 30672.3288888889 37823.1416 35440.8916666667 5022.3863666241 5050.54454040527 9148.57586206896 3442.60140332309 4182.17190551758 3423.55 253854.48937931 160571.95488 42703.517625 42150.2889375 56608.2275 114076.548129032 [M+H]+ 464.185 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M465T407 0.0397564162428121 7.88371062721317e-06 0.00216450216450216 0.000106661433652641 0.00565386624040257 1 1 1 1.91647560801263 Sc:Vv 0.585012801250526 0.143694384984327 down 10778 M465T407 464.985819102754 464.983277617706 464.9876704351 407.028 404.816 408.937 19 19 6770 12123.285 9561.87843750003 5588.78923076922 15767.0714285714 19605.6778571429 27247.3021764706 8152.958 5316.39818181821 8412.93527272727 4863.925 3504.69285714285 10256 15468.1281333334 2308.81308419364 31632.134117647 16159.0411764705 19901.5166666667 23306.154375 24482.3086875 16867.4942857142 734.969146728516 0 478.465667724609 1178.30790201823 1135.98608163687 691.631864107572 [902][M+2]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M465T43 10.3666441251742 5.82818444462216e-06 0.00216450216450216 8.80489604134033e-05 0.00565386624040257 1 1 1 1.55911309235203 Sc:Vv 0.384082128199405 1.46032968868446e-08 up 10789 M465T43 465.149704958435 465.139827366249 465.152354556473 43.3085 40.892 67.619 24 20 11998 6184.20671408517 2141.503 2391.93142857143 2295.86968421053 3635.7048 4614.06462206159 8242.60748275862 19741.392 22533.0234 24122.1346153846 25555.2453676471 20227.3743529412 12449.5530769231 32728.4769 6548.9096887207 4890.19539642334 5150.99669565217 1565.21625 4656.99491537185 5455.61891610282 15114 51807.4542 16720.59375 45695.0723333333 44332.7404 43160.73 77 5 28 TRUE FALSE 0 0 1 0 - - - - - - 2 p-nitrophenyl-β-D-cellobioside;β-D-glucopyranosyl abscisate CPD-13199;CPD-7727 2 Mallotochromene;Abscisic C09013;C15970
M465T509 6.36545971407036 5.06473619192366e-05 0.00216450216450216 0.000368934965355926 0.00565386624040257 1 1 1 1.18307309802355 Sc:Vv 0.495066648966401 9.08647327021931e-09 up 10777 M465T509 464.975453693848 464.972933756321 464.977891253751 509.2465 504.935 514.467 22 22 10936 2781.36910831227 3396.20666666666 1353.34965237704 5138.32500000005 1958.02571428574 1833.09290885925 62937.9894000003 31518.5947826087 25917.7203157895 24928.0114285714 24094.4122857142 31708.0633333332 34424.30215 7227.76462500004 2565.47657142856 4081.57390909093 7607.25277777773 2589.74833333335 1111.83312270221 3738.11285714283 37899.5978260869 29753.9274 10608.6410526315 20233.8268421052 6988.41738888892 7430.51205000001 90 2 135 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M466T236 0.061433700599952 2.2159747214424e-05 0.00216450216450216 0.000207926694333585 0.00565386624040257 1 1 1 1.73693851628333 Sc:Vv 0.552706753444044 4.47915690175849e-08 down 10814 M466T236 466.13932431158 466.137263311176 466.141517402332 235.862 224.991 238.47 25 18 18283 52374.6012941176 28160.5991578948 180467.660759259 41971.5710526315 82500.4166666666 63976.9353157894 4567.44925 46789.4471525424 44483.2249076923 34179.2845454546 36169.4494444445 31672.865882353 20241.3333333333 70841.5960909092 16267.7268885562 11114.2060139974 13558.3776428571 21884.9985 11198.6178947369 46175.152122807 4367.76452636719 9708.763740138 2262.59317452567 4682.93 2599.31037539528 3491.54465738932 39 1 303 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M466T307 12.5347812741303 4.75314824889439e-05 0.00216450216450216 0.00035351012535088 0.00565386624040257 1 1 1 1.66093021316807 Sc:Vv 0.441968266133923 4.80151109091839e-08 up 10818 M466T307 466.171703148145 466.160329242624 466.174591107254 307.33 290.919 320.196 30 21 56091 4409.14774999999 9323.40589285715 13462.5705714286 6683.73789473685 14531.8392467533 2266.0662 20943.9655384615 24107.1054 26914.30296 52524.1036101311 57557.6346474924 37482.7847142854 58418.3967499999 70364.6999999999 9105.082 14183.0279099037 11168.3934833333 6159.66749999999 8259.45147923061 12179.6824680851 184980.5347 319913.486 145900.424264842 184471.038305556 226346.365263158 186727.107583333 35 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sakuranin CPD-13510 1 Sakuranin C17391
M466T313 0.0765664186267557 0.00010249886646937 0.00216450216450216 0.000601546780068751 0.00565386624040257 1 1 1 1.76461019237543 Sc:Vv 0.450356961326837 0.0426342089879618 down 10812 M466T313 466.101249949337 466.100146213807 466.106895199539 312.8605 305.992 322.164 24 24 71321 310347.18 216094.716307692 178000.070526316 188659.275277778 278192.101578948 207390.8308 247976.997105263 227519.838312501 152946.398999999 118269.19 107901.767368421 135307.534263158 140001.120368421 32566.3593333334 132330.715 100173.816111111 135680.023529412 98246.3617894739 295252.876450001 189935.5356 18398.3033684211 13026.38665 13673.9426083035 9273.11739130437 4777.42631578947 27886.6558837891 [912][M]+ [M+Na]+ 443.117 36 14 312 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M466T34 42.7698795118457 1.09667402975135e-05 0.00216450216450216 0.000133060852092741 0.00565386624040257 1 1 1 2.08209675172325 Sc:Vv 0.835606137864853 2.97022652431309e-08 up 10825 M466T34 466.229116354368 466.221653780411 466.234633344889 34.145 31.654 41.224 14 14 4255 1561.835 149.337511221568 1268.61074256897 489.129761250814 277.023096084595 374.047210693359 2161.8114 3829.007 2679.21818181818 1504.151625 2023.90444444445 10784.6197764079 1956.20485714286 4273.49533333333 2772.61809253693 1896.48289203644 646.283268737793 567.707109069824 1810.43973083496 962.904708862305 14575.8330357143 14887.5490909091 7757.57333333333 8799.15886666667 13083.867 10599.5774736842 [M+CH3CN+H]+ 424.189 [M+K]+ 427.272 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sophoraflavanone G CPD-9441 3 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol;Bisphenol;Sophoraflavanone C15161;C15209;C18053
M466T343 30.5468553053659 1.27364215311742e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 1.82107164002833 Sc:Vv 0.147066902822836 1.76180141313887e-08 up 10805 M466T343 465.938179609803 465.936597906839 465.94131874658 342.599 340.322 349.584 15 14 10936 581.565202985491 353.800971984863 319.457170758929 1696.49955368042 382.205383300781 821.059417724609 4244.71583333334 3931.61762500001 3984.05933333338 3294.4815 2923.37485714286 4827.823 4094.02500000002 4009.07754545456 331.178451538086 427.80345916748 336.693603515625 648.77986907959 428.948169708252 365.453372955322 32398.1666666667 56710.112 11253.6 31645.4533888888 24491.6169999999 35978.5231250002 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M466T40 19.7259001951825 7.53249076289283e-05 0.00216450216450216 0.000481636069898481 0.00565386624040257 1 1 1 1.68763962996214 Sc:Vv 0.146191449117649 0.0678049734341722 up 10820 M466T40 466.192921308134 466.190341391265 466.19373081378 39.682 36.286 45.211 15 15 44958 1894.44245402018 1023.32895705279 1775.59231872559 1139.30796312031 1544.10181708085 1906.84700212981 8176.7985 9778.04223529412 9761.57682352941 13135.1545111111 11010.8566666667 11318.74125 11117.415375 10721.75 3208.16246497113 1702.10916423798 1671.42692307692 1124.13229484558 2188.93620059365 2025.92776107788 96634.2652 46855.9502222222 16461.9328181818 13248.49284 19899.8464 36794.5684705882 [M+2Na-H]+ 421.217 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M467T313 0.272004561298579 1.77878142703527e-05 0.00216450216450216 0.000180909457073128 0.00565386624040257 1 1 1 1.11286677724958 Sc:Vv 0.384832208377516 0.258450820863822 down 10838 M467T313 467.105050777744 467.097430605106 467.107203548495 313.204 305.963 321.427 19 19 16667 89841.8400000001 49566.533090909 42937.7413333332 50206.100368421 72051.2581904761 56894.4745555556 77297.5558666667 61803.6351428572 42629.3207894735 46796.6526936849 25085.1621428572 38313.5342857142 37388.844 24287.8884216309 27930.9850769231 35640.0021428571 31907.1081666669 29460.2676470588 71493.1564285712 50177.0463157895 21108.1798553467 8408.03499999999 14690.0354105632 14468.63921875 13216.1068359375 16492.410546875 [912][M+1]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 SB C11743
M467T330_1 0.154564532913594 2.89492191688069e-06 0.00216450216450216 5.65375365062563e-05 0.00565386624040257 1 1 1 1.40814456091584 Sc:Vv 0.266161651424477 0.266953437651127 down 10827 M467T330_1 466.713323841297 466.708890805246 466.715660354777 330.157 327.188 338.13 15 14 885 2384.19999999999 2663.70681818182 2439.91392857144 2490.345 2309.85641479492 1688.33885714285 1161.53907692308 398.356670673077 789.724857142855 932.388416666668 911.26 875.459125 962.650000000002 649.461818181815 1851.91236055814 1342.14875793457 977.512941176468 1243.8685 1950.64147949219 1235.03181818182 418.635103665865 435.618877704327 454.60146859976 0 280.498422475962 435.474499042218 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M467T330_2 3.89613547911008 0.000237931111505492 0.00216450216450216 0.00111537323683017 0.00565386624040257 1 1 1 1.18306157861699 Sc:Vv 0.0639226406548638 2.49597850703471e-09 up 10830 M467T330_2 466.950085443953 466.942606756056 466.954278510721 329.5005 325.002 347.184 22 21 2868 2448.21166992188 1852.93888888889 769.820624999997 1606.76620000001 2215.38152137169 2410.86629999999 5266.40399999999 4944.31046153846 4749.08976923074 4973.94964285717 5010.66363636365 4506.21363576253 4624.03294117647 4046.16146850586 3370.16842105262 1846.27776923077 3105.16769230769 1988.77714285715 1293.48750000001 2528.40429433187 10772.53515 12933.1815 8159.5513043478 4038.65366666666 9089.13555555558 9220.52271428572 [M+H]+ 465.944 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M467T34 62.8342766734308 3.08360749228438e-05 0.00216450216450216 0.000265986597848771 0.00565386624040257 1 1 1 2.10247870636049 Sc:Vv 0.0942402896756214 0.058804525727507 up 10853 M467T34 467.204940615693 467.200984137823 467.206501006872 33.645 31.654 40.558 15 15 47694 3163.15732150608 326.207079606898 4161.40718860626 2105.72666971307 709.025942378574 2924.92600973029 36322.1158095238 38343.95 39380.3881578947 39078.3189473684 46948.9065652174 42225.2123181818 43380.2957894737 37910.6898181818 1165.23 5299.68071234854 2271.48783031263 2244.52395328723 2740.56607296592 3236.42354945133 197296.742727273 145111.03545 160980.696 90205.0381428572 220300.28952381 203642.288875 [918][M]+ [M+H]+ 466.197 34 1 124 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Staurosporine;Nummularine C02079;C10011
M467T343 43.6931574558114 1.32235355009225e-05 0.00216450216450216 0.000148916769046308 0.00565386624040257 1 1 1 1.94239925053041 Sc:Vv 0.252053588380774 0.229650550864441 up 10829 M467T343 466.932994991711 466.927105280856 466.935743389647 342.618 340.322 351.514 19 18 25973 361.171799999999 680.426831054687 489.311801147461 4135.80000000001 1225.95703125 732.590909090906 5308.02218181816 8058.56492307696 9399.30384615385 9885.05692307693 6453.55190909086 11809.4591176471 7410.53191666665 8120.12611111105 348.752334594727 738.031274414063 449.949000000001 310.413158069957 564.12067565918 380.130386352539 82697.1447058825 132492.303478261 30055.8044285715 77855.6842105264 51303.46 85532.4800000003 171 1 51 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M467T390 0.0665736568649498 2.17402796583874e-05 0.00216450216450216 0.000205269337253434 0.00565386624040257 1 1 1 1.62098488220386 Sc:Vv 0.131378593062744 0.104254341518047 down 10841 M467T390 467.135742676221 467.133004452709 467.136699951877 389.865 380.219 393.288 23 23 38082 185950.252631579 130062.830478261 236081.290434783 38146.5109999999 71321.0400000002 153704.566 69022.527631579 50334.7708333334 49676.0242105262 45486.2224285714 53315.8189642858 44722.2447777778 51268.0977777777 49989.1217222224 149610.900869565 106365.003333333 126469.80465 168945.473684211 50075.3749999998 111912.9 26824.22765 14154.7937894737 8158.30237893497 11271.8536071777 5956.43212212457 8598.4300769231 [914][M]+ [M+Na]+ 444.147 95 12 183 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Silandrin;S-(4-Azidophenacyl)glutathione;Cyhalothrin C08600;C11315;C10983
M467T402 0.132746406799351 0.000224845697291716 0.00216450216450216 0.00107024731297923 0.00565386624040257 1 1 1 1.35005991677166 Sc:Vv 0.233345199499197 6.75817166623965e-08 down 10842 M467T402 467.135820039486 467.132872706065 467.13715751724 402.048 398.936 413.585 23 19 23662 147503.329210526 87933.645260281 179155.614792673 28462.0000000001 54941.8711111111 66278.0125000001 65336.2034999999 57369.7992727271 45040.944 43995.4759843614 43788.6682846967 43210.8058823531 42781.9105000001 73026.0014285713 51576.3199999998 83682.6957142859 91273.7106000001 131102.023684211 49672.3734736842 75257.8719999999 12232.3979034424 11684.283033371 33741.6790909092 10685.6946973299 22919.8932272727 29704.6529615384 [915][M]+ [M+Na]+ 444.147 98 11 64 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Silandrin;S-(4-Azidophenacyl)glutathione;Cyhalothrin C08600;C11315;C10983
M467T428 3.58825654045538 0.00114326850633614 0.00216450216450216 0.00368560675322017 0.00565386624040257 1 1 1 1.13373115685597 Sc:Vv 0.124560001333461 7.0274576504736e-09 up 10849 M467T428 467.173149861741 467.169267128497 467.175663976922 427.7615 426.018 429.228 22 22 9614 5389.35833333334 6680.29479999999 18426.0619410465 2945.62285714286 4690.06961538461 5528.07687499999 23912.0934000001 19845.4618421052 21427.462 24143.5828421052 25205.3139999999 22425.7846153846 21573.8961428572 27968.9355 6383.64115384613 9114.58977553424 6014.08080000002 7036.98131249999 3834.81342857141 8815.48269144694 32902.922909091 26166.2026111112 42736.484894737 23467.8645891462 36243.5705263159 35974.1743809524 [916][M]+ [M+Na]+ 444.189 108 7 148 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M468T253 8.06341759661291 0.00312252734804072 0.00216450216450216 0.00807635851897124 0.00565386624040257 1 1 1 1.27488479520586 Sc:Vv 0.121900081212058 0.0651142660155659 up 10868 M468T253 468.195450940608 468.185161058297 468.197706020588 252.596 249.172 263.191 13 13 16549 4536.33983067104 3569.48083190918 5453.92944335938 3934.99316482544 4448.62434467516 5403.74963636363 16339.7121052631 20431.7242105263 20444.5138333333 19610.3502857143 22398.2548064516 23521.1842962963 19425.3895 17559.1516190476 4623.44377441406 6857.29512104235 10782.9550733064 3580.77660169099 2675.95783032869 13956.4307785034 95470.5400000002 84780.700952381 25293.6717647059 11529.6118876139 11789.2370217063 28334.6812 [M+CH3CN+Na]+ 404.172 52 2 84 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chlormadinone C12729
M468T33 3.54663246160272 0.00161814144845413 0.00432900432900433 0.00481596694701146 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.04215558782451 Sc:Vv 0.105005772753988 0.104986687208959 up 10877 M468T33 468.388367157369 468.38603569298 468.390648587712 32.789 31.122 35.97 26 26 19462 2614.19 9896.57222222222 2055.86408333333 5576.715 4545.09514285714 5856.045 6530.6815 8413.97333333334 7307.32671428571 8657.40625 7452.16 7748 6675.0485 7874.9644137931 26144.7817142857 30493.8592 11309.35 13777.085 19444.7313529412 3436.24615384615 14918.15 26230.9226666667 29398.0732941176 27939.816 25611.1529411765 21884.8 [919][M]+ [M+H]+ 467.388 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M468T34 24.9791552884513 6.27677029036784e-07 0.00216450216450216 2.06134045541494e-05 0.00565386624040257 1 1 1 1.78869457608234 Sc:Vv 0.132255402555571 0.0263900266660418 up 10871 M468T34 468.208440847055 468.206862945484 468.209355592237 33.555 32.342 36.315 14 14 16220 1916.25704112806 424.091078477747 1954.70606803894 1191.00876731873 1352.54442214966 925.178363197728 14641.3726666667 14092.7432727273 13956.8224285714 12589.7717647059 12852.7779310345 12891.9120769231 15756.929047619 17683.1271052632 2254.50413247813 2264.02735459177 1052.00906267166 555.459565012079 1283.19880771637 1107.46724176407 63982.845 49674.9933333333 51881.3055 29329.1692105263 72861.0285714286 57999.398375 [918][M+1]+ 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 AM-toxin C16786
M468T390 0.225491030645442 0.000451895659529809 0.00432900432900433 0.00179612483742122 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.11718988549471 Sc:Vv 0.308777146973169 0.277085986198218 down 10863 M468T390 468.138891239965 468.132674535615 468.140608572442 389.7495 377.155 393.288 22 20 9420 36722.2966666666 25365.3510526316 51680.8657894737 11198.88 18224.3123809524 33402.8834999999 17341.54575 11050.151 12875.0828781128 14296.9851973684 25480.0036097561 14144.0832608696 15013.5631578947 11026.8529333333 34904.9621052632 29954.589 30546.6437500001 42536.0659166666 16131.8 25780.796 17075.6915789474 4500.53585994945 4425.92152404785 8323.10345454546 5018.56435032895 5813.51324462891 [914][M+1]+ 95 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 deacetylmycothiol CPD1G-120 0 - -
M468T402 0.23606609204419 0.00155320843406666 0.00432900432900433 0.00465131725912421 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.10487731480396 Sc:Vv 0.241639129629117 0.136618932028022 down 10864 M468T402 468.139066746225 468.136204085395 468.14054097562 401.565 399.576 412.309 21 18 6018 34318.2009000001 24507.3004545455 41097.4494736843 7567.60874999999 13527.68175 16190.7838888889 17573.3139473684 12709.0192105263 16252.2954 15259.5021538462 11419.0163478851 12125.1078491211 10283.16 20045.9127272727 23769.26 22119.68 23045.8942 26043.4629339921 7663.09117647057 17805.882375 7102.86743164062 6495.15752220154 17879.9595454545 5659.91885697214 7126.35328843858 4805.62200546265 [915][M+1]+ 98 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 deacetylmycothiol CPD1G-120 0 - -
M468T436 9.28045742227053 0.000624873393265455 0.00216450216450216 0.00231463027240767 0.00565386624040257 1 1 1 1.44643117076273 Sc:Vv 0.200872828487264 0.193549027911236 up 10873 M468T436 468.280771756832 468.278659077247 468.288992372863 435.9495 417.828 439.076 16 16 6151 1703.19800000001 164.876241048177 237.501533059513 1329.55181884766 474.658177992877 1251.14951133728 4902.3765 7035.75385714284 5152.48866666664 6766.40400000001 5586 3883.95000000002 7168.845 6291.86799999998 607.083901798024 1064.13191795349 5267.47655172414 598.577234604779 381.684058295356 1013.5569709329 8457.75588235297 15523.638125 4749.15388888889 22148.8000000001 6532.88541176472 9460.52286666667 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Atractyloside C17859
M468T461 13.0913247941587 0.000502260452158774 0.00216450216450216 0.00195402916480169 0.00565386624040257 1 1 1 1.58729941348425 Sc:Vv 0.243855620873051 0.213419053854348 up 10857 M468T461 467.992498733463 467.988227914601 467.995285785503 460.979 450.778 473.534 13 13 2701 403.599355844351 80.7052001953125 72.5194753011068 197.746551513672 107.915743314303 0 3374.53518181819 3886.46145454545 4643.67550000001 5125.02571428572 4316.66181818181 5653.45200000001 3130.35461538462 5963.03272727272 440.59700012207 90.4939331054688 158.273037997159 189.187215169271 185.34204864502 0 9524.4403846154 9503.08969090908 3884.70140491832 7523.34571428567 4083.12 5431.97571428573 54 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 dCTP DCTP 3 C.I.;dCTP;Cloransulam-methyl C20346;C00458;C10907
M468T489 0.0817155850462176 2.36806009317545e-05 0.00216450216450216 0.000217455632437924 0.00565386624040257 1 1 1 1.59486157520984 Sc:Vv 0.260418652314 9.59335864527061e-09 down 10861 M468T489 468.126899720689 468.120589004038 468.130275252539 488.91 485.473 501.941 17 17 4165 12397.02 4270.00411764706 7676.68906666663 3315.03750000001 6115.096425 11858.6225 3102.43704545453 2539.70966796875 2274.85099999999 2218.725 1720.50732421875 1065.95388888889 2175.88412475586 2221.33545454545 1946.76259358724 1518.93673324585 1810.25835714285 2756.5465882353 889.168235294117 2310.03560000001 2427.57000000001 2108.80579223633 1305.67781066895 1231.72238863431 1560.97768783569 2440.75764705882 [M+CH3CN+H]+ 426.09 183 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 S-Glutathionyl-L-cysteine C05526
M469T162 8.12695902846065 0.000162779525503509 0.00216450216450216 0.000844746765882809 0.00565386624040257 1 1 1 1.35419881600204 Sc:Vv 0.371817074953513 0.225244393241873 up 10898 M469T162 469.202619675643 469.19897793007 469.206158756018 161.936 151.735 169.773 20 20 8202 12382.65245 8770.73538461539 12726.5938 24348.0153191489 27671.7062133333 11981.9579143524 38190.3902 50981.2885018485 43693.9071538461 44463.3571633732 43025.4202978723 20875.0367924528 29558.7786315789 12016.889 8691.44791666667 9610.79870588235 10934.77 3403.87842857143 6450.80514285713 19600.3872037037 269606.645846154 46848.1143103448 63622.0675380707 87129.751616705 79794.043019322 32787.9451666667 [917][M+2]+ 33 6 56 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Paucin;21-Hydroxypregn-4-ene-3,20-dione C09525;C15425
M469T208 0.0180183247156841 8.6256312311659e-05 0.00216450216450216 0.000530950504632553 0.00565386624040257 1 1 1 1.84442651537562 Sc:Vv 0.287946106051866 1.25904463605211e-08 down 10887 M469T208 469.130965066265 469.129964734099 469.132417458244 207.878 203.074 226.332 23 20 165226 342736.094219178 1050384.88213044 253047.52 123665.501333333 85397.119 133789.611238095 455102.543190476 258088.939272727 222864.622380952 233767.004545455 218748.989565218 251545.855609756 275855.345653846 191792.014826087 481870.715090909 279101.64 1396477.71322222 85562.5949090908 33872.09 155723.973363636 7572.54532623291 7594.90896537087 5651.22985839844 12766.301091512 10153.8488012695 10235.2886352539 [921][M]+ [M+K]+ 430.168 [M+Na]+ 446.142 118 20 950 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M469T257 26.8187448148981 6.40072491614813e-05 0.00216450216450216 0.000431993816527862 0.00565386624040257 1 1 1 1.84878802962158 Sc:Vv 0.294261350985817 3.30082273740013e-09 up 10890 M469T257 469.131066712087 469.12919215118 469.134080421944 256.6735 239.14 260.04 14 13 24841 6471.05434744699 6256.51883095189 6012.6381900185 3854.29096984863 4658.29634013929 5188.21500990126 29259.4252631578 31051.5619999999 29056.1399999999 28458.0977777777 28925.54 32580.5333333334 7644.36035714286 29437.3857142857 5591.46709060669 4031.92208380448 11269.4924637644 4732.36815388997 2470.15656160053 5109.43857345581 122613.82 48878.4212666668 53376.2434782608 24856.156106383 41097.1821052632 53204.9117647059 63 5 451 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M469T281 0.0843152372953705 4.69936643439969e-06 0.00216450216450216 7.74901138418473e-05 0.00565386624040257 1 1 1 1.56898429269103 Sc:Vv 0.723768446260472 0.0189328008328492 down 10893 M469T281 469.174461355693 469.172519601623 469.181173921206 281.3385 280.194 284.648 22 22 79225 185611.317466667 35888.6802941177 82420.0066666666 43607.8015999999 62522.2164615388 109158.429166667 87007.2529655175 44068.0391666666 25834.3012173913 21371.4460869565 16596.6993151213 18722.06 22917.937368421 18330.9014 36672.67728 14884.0701578947 86597.0252631581 51341.7099374998 12248.0332692308 126539.863333333 17877.7042857142 22937.2583333333 7811.79458999634 5817.27129364014 12006.2674135954 12016.2378947369 [923][M]+ 126 12 188 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Cinegalline;(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene;(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene;(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene C10762;C14791;C14792;C14793
M469T32 19.6196366924668 0.000128655123938634 0.00216450216450216 0.000712635466676906 0.00565386624040257 1 1 1 1.79080463509271 Sc:Vv 0.148342784707648 0.0973521186649138 up 10901 M469T32 469.2202506156 469.217769853614 469.222326653765 32.2945 31.231 34.935 14 14 21464 3635.43293798887 346.729252524998 5104.43347371858 2830.13566716512 1823.68151140213 3184.46514129639 20564.03232 16906.8535714286 24517.218 21758.374 22530.2639285714 24282.0194117647 25868.33321875 25820.5045454545 7574.97125330279 3778.74093458388 3291.88829125298 2363.32449227792 3574.92217763265 3103.23580529955 68570.2365555556 71122.0613214286 85492.4455333333 42738.2466666667 104603.086451613 95745.87675 [925][M]+ [M+H]+ 468.214 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 7 Glycinoeclepin;Gradolide;Clavulone;Clavulone;Clavulone;Clavulone;Doxazosin C08765;C09468;C13810;C13812;C13813;C13814;C06970
M469T340 9.32514271557062 7.42348646193299e-05 0.00216450216450216 0.000477189340256677 0.00565386624040257 1 1 1 1.47376586457015 Sc:Vv 0.383452576701141 2.20018758340589e-08 up 10878 M469T340 468.930514638947 468.919829745159 468.933757973441 340.286 325.448 344.447 19 18 4101 1666.90432303292 736.143749999997 831.756222222226 1514.85660603841 2325.69818181817 2568.18666666668 4415.318 2838.54451560974 2167.98866666669 1426.73999999999 1726.82812499999 2792.53022330148 1535.68544123723 2439.13356971741 2463.96666666666 2218.76822335379 1793.62831467849 3230.43767647059 2465.5625 669.644999999997 12705.3171428572 19887.1547368422 3026.70000000001 12137.1457142857 7819.61874999998 13037.5235294118 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M469T39 5.94004666059938 0.0214334874067161 0.0411255411255411 0.0394850378315201 0.0676525796856005 0.861111111111111 0.583333333333333 1 1.00538175831646 Sc:Vv 0.394760609568122 5.58192144972112e-08 up 10904 M469T39 469.328376838659 469.319630168067 469.331085058005 39.27 34.088 41.935 16 16 19968 2842.175 1616.01159057617 5471.63205528259 814.999999999999 1800.8500588157 4327.80823230743 4148.22107142857 1281.8972 2226.5074 3720.47839736938 3455.66220386212 1558.58823529412 2308.698 2084.36884615385 1995.0247826087 3017.10462892973 1276.998 3579.74657821655 2473.36250114441 1557.50666666667 4457.246 7000.06951351351 84526.5055384615 15441.1061321894 16004.3485714286 18302.2338461538 [M+H]+ 468.322 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 3-Oxoglycyrrhetinate C02943
M469T397 6.37784870365665 0.00805529023267782 0.00865800865800866 0.0174061738955522 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.12707302586416 Sc:Vv 0.0927373681854631 5.05157317083728e-08 up 10889 M469T397 469.13066008565 469.129641198638 469.136074142645 396.738 387.538 401.612 15 15 47601 16078.253625 27507.3398181819 52191.7600097656 28547.9257183653 27954.8465223312 26577.2813333333 102255.78815625 104405.377764706 99981.7988484849 95207.8551818182 107442.381134033 112277.016201019 100413.489032258 121298.840382353 27458.2956358014 19738.3195018768 27730.290640831 27492.7617483428 13085.9023219517 23078.2920874393 395930.418000001 360637.958529412 47010.3114285714 276991.116 44389.7088148148 181760.81765625 [M+K]+ 430.165 18 9 54 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sesartemin C10884
M469T419 8.23414960193805 2.81350990297785e-05 0.00216450216450216 0.000247766561949555 0.00565386624040257 1 1 1 1.28898688150973 Sc:Vv 0.0715008256571944 4.72982703373411e-09 up 10891 M469T419 469.151342992123 469.149344002059 469.15548650068 419.395 413.375 424.894 25 24 46211 13637.4608777917 17100.0217777778 14440.6242038893 7571.26733333331 12822.4709090909 9077.0652352941 121925.092761905 110111.867333333 112671.931428571 122468.980952381 121547.584 102315.922363636 117319.021714286 123377.626666666 10086.3938181818 7549.14159574468 22676.2105263158 10764.313 8974.39261538464 9021.33099999999 214164.204545455 182189.787272727 53801.0516249998 224900.972681819 93297.1046250001 143544.0585 [M+Na]+ 446.162 121 12 124 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M469T466 5.67345320279447 0.00316627230973773 0.00216450216450216 0.00815641181980424 0.00565386624040257 1 1 1 1.05874726996055 Sc:Vv 0.577196500821186 8.92104870616601e-08 up 10882 M469T466 469.084493414945 469.079397855663 469.091155815962 466.005 437.684 467.773 13 13 5007 1669.13038126628 2332.22081756592 1884.92863913143 1249.57524557675 1476.80829216452 1061.51068115234 2777.130125 22458.7388235294 19557.239 16326.74665 13761 10599.9554375 6012.93514285714 5599.46555999999 2225.74996050666 731.67769230769 1302.47770182292 1693.35608987247 1344.27313043478 1664.62946573893 6544.63999999999 3885.2912109375 6007.57863999999 15088 1640.54360000001 2877.77224731445 64 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 mersalyl acid CPD0-1313 0 - -
M469T479 16.2316387491806 3.39853373341496e-06 0.00216450216450216 6.34231128631106e-05 0.00565386624040257 1 1 1 1.46562165530859 Sc:Vv 0.52420524995206 0.0467812204140795 up 10880 M469T479 468.979189022621 468.972454520932 468.983504279817 478.583 474.662 504.277 21 17 5793 3780.75975036621 2215.3557270595 2087.1927381243 1703.52000000001 4462.6918258667 2117.56363636364 14357.803 17706.3891428571 26036.7981714286 24394.3421590909 26403.7551724139 48107.6102181819 42576.3458620689 8364.02365217393 4730.46899414062 1622.36752605438 2536.11109806941 1092.16800000001 2210.64684953361 2833.67892666521 53038.24125 55208.463030303 19299.315 21934.8765 13573.35 41250.5538888889 [M+Na]+ 445.998 120 7 105 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M469T483 0.159304183815753 4.35677385630848e-05 0.00216450216450216 0.000334351111152864 0.00565386624040257 1 1 1 1.2612156027642 Sc:Vv 0.418599588654348 0.14870361716304 down 10900 M469T483 469.212881955491 469.209882745029 469.214239313439 483.338 476.501 485.088 20 20 5892 45926.3999999999 11317.0912105263 13107.89275 38572.5607166667 20230.392 45156.3066666666 20107.0688 33710.6145714286 25085.4776 25350.8490909091 23254.2045 46686.604 27183.095483871 8299.10041666666 7363.69963636364 9580.14093749999 20830.2997142857 9384.69839999999 3713.79644117647 15692.8812926829 5937.40048922025 1837.17723301479 2374.82754177517 2112.72206242879 2031.28059895833 2158.6375541687 [924][M]+ 131 2 137 TRUE FALSE 0 0 1 0 - - - - - - 1 copal-8-ol-diphosphate CPD-12745 1 Copal-8-ol C20270
M469T509 9.93891341537578 8.01190886711684e-05 0.00216450216450216 0.000502183283745865 0.00565386624040257 1 1 1 1.4756962420548 Sc:Vv 0.259051758829798 0.250223768168932 up 10879 M469T509 468.938230948788 468.935015824169 468.948105235567 509.325 500.395 513.735 21 21 6189 3028.35555555556 2646.69166666666 2785.39704761904 3127.35623348461 2593.07781473796 3040.62142857142 17265.52455 20956.0480378803 20447.5556521738 19910.9045454545 9996.40574999996 19362.2803478261 20126.1854666667 10126.4490526315 3965.37925000002 2497.76333333334 4277.23636363635 2644.0099090909 1990.23636363637 3765.35999999999 46583.652 36696.6983013153 20990.8480475931 55592.112868421 15428.2201666667 17381.0565517241 [M+Na]+ 445.954 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M469T516 0.0362346306682066 7.08802754108202e-05 0.00216450216450216 0.000462196005549092 0.00565386624040257 1 1 1 1.80635288267972 Sc:Vv 0.256610955284877 0.263751998328981 down 10894 M469T516 469.17574807409 469.173829336938 469.178087729082 516.06 509.616 529.438 21 19 6835 12766.1954666667 4965.88352941175 9430.9318181818 39049.5379591837 30827.0128636364 29642.4887999999 5478.86299999998 10572.5365416667 11554.37625 7119.73661538457 12608.3703846154 11138.256 8584.45076682351 9722.97648000001 19000.9346 10943.4756333333 12674.9509090909 13611.3527368421 9859.12978947372 10133.2338666667 1647.92117890858 1340.14831542969 897.473828125 1128.28330993652 646.644839332217 908.520660400391 [M+H]+ 468.162 151 1 40 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M470T207 0.0298222557731928 8.71228160400181e-05 0.00216450216450216 0.000534604879009652 0.00565386624040257 1 1 1 1.69870051926209 Sc:Vv 0.276114641707602 0.029304402853823 down 10914 M470T207 470.134359521579 470.13310053626 470.135258774366 207.383 202.354 222.464 21 20 38490 73379.1022727273 239571.417913044 54730.989 28760.6480882353 24903.26048 30744.1003157895 103270.284545455 60707.2156363636 54767.7919090909 50950.9073913044 52012.7652173913 60617.1574468085 59414.5652173914 44055.2877 106547.606545455 58710.5945454546 255739.2448 19613.2075454545 7492.65750000001 41891.8594489796 2706.48884998668 3729.15014648438 1210.27825095437 5234.32385253906 1914.37307208517 2995.80583190918 [921][M+1]+ 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aripiprazole C12564
M470T215 0.0956186807498266 0.000659819282790968 0.00216450216450216 0.00241140668566161 0.00565386624040257 1 1 1 1.42986767785472 Sc:Vv 1.12499770967818 3.88422956020548e-08 down 10911 M470T215 470.104624302182 470.102912181939 470.106360164703 215.263 211.014 217.821 20 20 21112 8230.84284615385 4812.88152631579 19550.6944444445 6769.37294117646 38250.4184210526 4691.73777777778 52729.5524000001 8704.82219999999 7179.52650000001 9082.95200000001 8112.17707142857 6047.64444444445 5607.00057894736 12498.95 7270.4755 5243.4108 4828.57789473683 8663.02149999999 2121.87047619048 15246.6397777778 1819.4218536377 819.773999999997 1896.84425099691 4000.18585205078 1987.68361382735 2620.00117111206 [M+K]+ 431.142 69 9 13 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M470T282 0.131919081047771 9.73917390553473e-05 0.00216450216450216 0.000579765543452109 0.00565386624040257 1 1 1 1.35920400856451 Sc:Vv 0.636909094858205 0.150309645929922 down 10918 M470T282 470.176875368229 470.166363130838 470.17895141638 281.524 280.315 295.816 19 17 18898 47874.3066666669 10876.9869473684 20920.731 11028.8088125 12241.6804285714 29227.6484999999 22497.3955555555 12866.9508571428 5223.00235294116 7717.06778133617 5138.9679375 5878.82423076926 7314.12439999998 5675.32527542114 11729.8052307692 5287.644 24408.1612727274 12238.193 1859.59984588623 34822.5233124999 8893.93265533447 6924.38049316406 2194.03371429443 1767.35186767578 4838.60902806332 5433.42444971988 [923][M+1]+ 126 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 indole-3-acetyl-aspartate-N-beta-D-glucose CPD-9568 3 Hycanthone;Urdamycinone;Landomycin C19432;C12404;C18683
M470T306 0.269686367029311 0.000335315002778451 0.00216450216450216 0.00143669769958683 0.00565386624040257 1 1 1 1.07289471933471 Sc:Vv 0.525079035663258 0.25296161064515 down 10913 M470T306 470.126045986677 470.119987863108 470.134002601275 305.642 301.008 321.616 14 13 4101 17642.3712 22120.2219764446 10342.7613636363 28385.1502567414 28509.8510994747 25099.5495727539 25919.0273548387 15543.2372571429 3526.25653846153 8941.80134375001 6797.12399999999 10725.3332903226 15672.1114545455 15486.2154519969 19331.0402779415 7586.14833333333 11240.79822 22143.8066101074 20646.0111236572 8759.18674285715 21046.6392631579 12555.3423924939 12818.4373968716 16197.1495 12778.6210388184 16274.9703310074 [M+CH3COO+2H]+ 409.104 50 4 15 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 DU-6859 C11248
M470T32 43.3809278215053 3.42403032232642e-05 0.00216450216450216 0.000285911395593691 0.00565386624040257 1 1 1 2.07441705431843 Sc:Vv 0.144663317872912 0.132261427727666 up 10920 M470T32 470.222945675376 470.221830029577 470.226106358287 32.359 31.025 38.787 15 14 7103 443.583306789398 64.8368105207171 463.861065334744 630.212028980255 404.569105911255 270.184864044189 5506.99061538461 7694.7925 6344.27536363637 8240.60863636364 6865.79846153846 6353.82514285714 8117.01061111111 7579.36944444444 1669.32732160468 1133.20068516451 586.928751945496 1006.39385032654 1113.27223920822 1423.30368757248 25001.7213684211 22720.3281818182 27300.3266666667 18072.0237142857 23178.2142857143 25226.176 [925][M+1]+ 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 3'-Demethylstaurosporine C07349
M470T477 8.08505919623287 0.000298762830514161 0.00216450216450216 0.0013175373587228 0.00565386624040257 1 1 1 1.34471393113525 Sc:Vv 0.329932082885331 0.102159463194449 up 10908 M470T477 470.025065979025 470.02094364649 470.028111910711 476.9125 463.294 486.916 20 17 3198 3891.77966308594 335.523999999997 1566.40538818359 1961.28449999999 3651.90124384562 2651.80416666667 12387.6898181818 14525.6178260869 16033.2523793104 19077.3133333333 12164.7305454545 21817.2988636364 17527.1336842105 5874.52333333333 4004.55053710938 1124.28663526263 1974.30393565785 2711.38791015625 1498.54238891602 3018.37451641376 14572.7729411765 30356.356875 11235.1965277778 14436.1889 8715.29999999999 14308.0057142857 [M+H]+ 469.013 120 1 176 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M470T509 9.96968503344672 3.0741485069957e-06 0.00216450216450216 5.89604632899649e-05 0.00565386624040257 1 1 1 1.4264995257236 Sc:Vv 0.335833229530168 6.53519444537752e-09 up 10906 M470T509 469.935979764422 469.934163062579 469.940076095817 508.6495 504.935 511.889 14 14 3061 550.302286148071 527.424351283482 191.627456665039 0 525.973478190104 360.734537760417 8101.11400000005 8652.8157894737 7590.6146666667 6991.61353846158 5717.11340713501 5271.55859999998 9311.08178571424 2125.55714285715 943.181999999999 1150.95153427124 1149.30529022217 963.559799999996 432.44853515625 630.269869717685 12781.1139130435 15068.4166363636 6722.38199999997 4836.09436504657 2829.6572857143 5889.59699999999 [M+K]+ 430.978 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M470T510 7.5480127804602 2.37211075360315e-05 0.00216450216450216 0.000217455632437924 0.00565386624040257 1 1 1 1.19357273232837 Sc:Vv 0.513109697013417 5.69708248625428e-09 up 10907 M470T510 469.980952659875 469.979389299118 469.983004536267 510.128 499.674 514.467 26 26 25722 4263.48000000002 8115.60272727269 4061.61599999999 9280.70250000001 5839.36959999998 6877.65040000005 141393.19392 69792.8066666668 66171.6432000001 57020.9115000001 48322.3263157893 67996.1354761904 73819.0711000002 13124.459 5597.88799999996 5688.468 15178.5089999999 4435.87775 1704.37559999998 11325.0327272727 85420.4508 73968.0111428571 27467.5743157894 88872.6292911392 18484.2132820512 20060.390625 90 4 194 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M471T250_2 57.8881719843967 4.12491254497743e-05 0.00216450216450216 0.000325917989188842 0.00565386624040257 1 1 1 1.9484004931857 Sc:Vv 0.508319692203461 0.0711639218869681 up 10933 M471T250_2 471.125051810003 471.119190288984 471.12585317333 249.828 248.524 253.92 15 15 140823 6677.13773018973 7741.10967535722 6445.05473327637 7668.18925000001 5060.78308105469 7610.78362189399 22963.416 123311.457428572 125616.568 144591.37645 156873.9942 130467.185142857 102309.3031 259640.950809523 6064.09007504112 8058.69506835938 7065.26089138455 6313.23242865668 3290.22008429633 7560.83304555793 73556.4450000001 337423.365 788187.208695652 474109.343999999 836378.883391303 578798.098181817 [929][M]+ [M+K]+ 432.162 68 12 182 TRUE FALSE 0 0 1 0 - - - - - - 1 sakuranin CPD-13510 2 Sakuranin;Zizybeoside C17391;C17564
M471T250_3 5.07648846401083 0.00405573925714873 0.00432900432900433 0.00995870205239848 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.12701940395553 Sc:Vv 0.462805073196042 0.235965368144021 up 10949 M471T250_3 471.218702971217 471.208790572433 471.221057808634 250.328 239.298 261.796 16 15 26343 9609.96903320312 14445.1367301941 13463.4390640259 3107.05881818182 3705.48947368421 15577.2969277122 27149.0856842106 36163.2720869565 17245.10025 29485.7756190476 26919.5080555555 31355.7511052632 64961.0181818182 57825.0813333333 12309.1098798116 20280.1300745425 4222.86392307692 11801.2016546076 11053.3752222476 13746.9937400818 39970.0866650391 46402.8097666865 207002.792958333 66973.4402758621 210525.4892 128678.867954546 68 6 235 TRUE TRUE 0 0 1 0 - - - - - - 3 linalyl 6-O-α-L-arabinopyranosyl- β-D-glucopyranoside;linalyl 6-O-β-D-xylopyranosyl-β-D-glucopyranoside;geranyl 6-O-β-D-xylopyranosyl-β-D-glucopyranoside CPD-14742;CPD-14732;CPD-14731 1 Atractyloside C17858
M471T271 5.14758835211538 0.0113366282448741 0.0151515151515152 0.0230996080199281 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.01173933216418 Sc:Vv 0.275887435807629 0.21410141611248 up 10934 M471T271 471.124172897836 471.117310773868 471.129750293531 271.356 264.533 279.965 16 15 42506 13313.3081359863 5420.01624999999 12709.0960615385 5342.89714285716 16267.8866401085 13067.1384863281 31027.4970000001 54399.7496774194 35746.5032608696 26057.07232 33641.9389189189 45851.654848452 38366.7246500651 22962.4769375 5904.7604210526 20796.7623748779 11640.6633488582 10680.0514411765 5621.97054794521 13720.654695951 100132.010467529 161982.43075 18118.5262619545 39283.4232000001 10333.5440968481 51207.1138333334 [M+K]+ 432.162 32 7 119 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Zizybeoside C17564
M471T34 9.70551617484422 0.000504281947333401 0.00216450216450216 0.00195800622681598 0.00565386624040257 1 1 1 1.37470489710122 Sc:Vv 0.425655721922207 0.244967092173616 up 10945 M471T34 471.199656636257 471.194320063759 471.200831374056 34.429 31.654 48.367 21 19 30610 3261.72960777283 2086.63904094696 3010.10804375735 2914.25860532125 2868.11276190476 2524.86559104919 10260.787875 12787.7568 18642.166 20941.9933333333 11552.9909090909 17434.5509333333 25430.3496774194 32780.3918148148 3908.32547368421 2955.66397209168 7193.563875 2123.448 2292.36385211945 4019.068 31187.8924137931 16862.08 70625.7401470588 103207.848333333 76525.0714285715 57646.151875 [933][M]+ [M+Na]+ 448.217 34 1 22 TRUE TRUE 0 0 1 0 - - - - - - 1 limonin LIMONIN 10 Limonin;Zapoterin;Butyrylmallotochromene;Drummondin;Isobutyrylmallotochromene;Estradiol-17alpha;Estradiol-17beta;Jodrellin;17beta-Estradiol;Buclizine C03514;C08788;C08997;C09004;C09009;C04300;C05503;C09121;C11237;C07777
M471T350 7.94607920613142 0.00394627583590691 0.00865800865800866 0.00973895151191384 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.17716500863627 Sc:Vv 0.0995204090020196 0.0406641342032532 up 10932 M471T350 471.124712505792 471.118380558278 471.12700852705 350.139 348.693 356.554 17 17 26447 5281.2963104248 5348.11842256434 5759.59930419922 4262.53736114502 4564.17000000002 5027.22571518842 44523.6299137931 40695.3682352941 41619.3983333333 39165.5160000001 42206.3642105265 44537.3727777777 50611.3585714285 48661.4970000002 4401.28857780905 4119.80256652832 5189.51010640462 2969.59075 8134.75166666667 7025.145 86255.8052631581 59820.8243750002 63697.7766666663 7498.28966606988 62027.5925000001 83318.0485500004 [928][M]+ [M+H]+ 470.114 72 5 20 TRUE FALSE 0 0 1 0 - - - - - - 1 sakuranin CPD-13510 2 Sakuranin;Zizybeoside C17391;C17564
M471T38 6.33066646514709 4.82314553797212e-08 0.00216450216450216 4.36197862230294e-06 0.00565386624040257 1 1 1 1.43031766176205 Sc:Vv 0.831241851475131 0.0482524489326201 up 10950 M471T38 471.234355412566 471.223215510656 471.236628255998 37.9205 34.074 49.791 14 13 8354 3433.38718868437 2213.24138259888 3401.65483231978 3210.17330714634 2468.21005078366 2850.27252742222 6403.52466666667 21671.7762617631 23795.3250321608 4333.093275 4290.42490909091 6771.58421052632 5141.90106666667 5211.86235294117 4643.16520996094 3129.53005001762 2586.67341176471 2360.83673095703 2458.69251741682 3800.19880433516 21938.7083125 22340.1823157895 15464.8216666667 11702.7061304348 19208.59325 20299.9295 8 1 56 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 Glutathionylaminopropylcadaverine;Formimidoyl-fortimicin;1-Epidactimicin;Istamycin C16566;C17979;C17980;C17988
M471T390 18.0230906245731 0.000217390849462696 0.00216450216450216 0.00104534323809117 0.00565386624040257 1 1 1 1.59118044958699 Sc:Vv 0.256136278972234 2.4122726240102e-08 up 10931 M471T390 471.092908531104 471.09003167462 471.097831452143 389.597 377.983 399.101 29 23 28584 3488.58214285714 6182.03333333334 2647.14499999999 5650.09907142857 8795.29806 6480 22300.72065 27487.6009285715 23279.694117647 27295.3135789474 39368.2487272727 41465.984525641 24052.2375000001 32173.1494736842 2362.67 12398.0823246883 2114.53846153846 10707.6999664307 3589.76 16319.4673884465 120085.157142857 105278.926666667 14608.9546666667 66603.7711111112 17199.1125 48670.9397894737 95 4 62 TRUE FALSE 0 0 1 0 - - - - - - 10 4-dehydro-tetracenomycin C;aureusidin 6-O-glucoside;C-hexosyl-luteolin;isoorientin;kaempferol-3-glucoside;orientin;kaempferol 3-O-β-D-galactoside;luteolin 7-O-β-D-glucoside;kaempferol 7-O-glucoside;quercetin 3-O-rhamnoside CPD-19400;CPD-8634;CPD-12657;ISOORIENTIN;CPD1F-453;CPD-15083;CPD-7260;LUTEOLIN-7-O-BETA-D-GLUCOSIDE;CPD-8007;CPD-8013 11 Quercitrin;Isoorientin;Luteolin;Carthamone;Fisetin;Orientin;Kaempferol;Kaempferol-3-O-galactoside;Aureusidin;Plantaginin;Flucloxacillin C01750;C01821;C03951;C08598;C10042;C10114;C12249;C12626;C16409;C17056;C11748
M471T425 0.0420923993402611 2.32903786439747e-07 0.00216450216450216 1.08660707030639e-05 0.00565386624040257 1 1 1 1.69695317059855 Sc:Vv 0.0731485712299898 2.73413093670196e-09 down 10952 M471T425 471.255107071499 471.252373071137 471.256190051525 424.879 421.635 425.544 21 21 51669 65312.7956250001 41087.7353157895 45062.5033333334 107441.631111111 74348.8065 73509.7136842102 75524.2701052634 72059.5529999999 64824.5568 62483.9006315791 61149.658888889 67513.4581000001 61947.4537 57131.6279999998 167436.5 144987.959368421 193966.561789474 98979.903 90365.2539999999 155206.657894737 4041.41497802734 5238.08702392578 3239.58227539062 1291.49999999999 3289.45365905762 3972.63372802734 [936][M]+ [M+H]+ 470.247 20 16 187 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Acetyl-leu-leu-tyr-amide C11297
M471T440 3.95127658598083 2.31375088728619e-05 0.00216450216450216 0.000213673628280617 0.00565386624040257 1 1 1 1.26348867504472 Sc:Vv 0.207592895368452 6.07367842066435e-08 up 10946 M471T440 471.207018573152 471.205435502215 471.208907479658 439.645 425.458 458.388 36 26 8713 15746.54375 10159.5041363636 16541.6447368421 8252.89655172413 8039.65263157896 6963.27352941177 25281.7738333334 19896.6247222222 22266.9788421052 31122.3252972972 32898.6211999999 19665.4631249999 21366.5488888889 25215.631368421 14983.3023076923 11991.9018181818 17712.0723333333 14221.185 14054.0413461538 15766.4424230769 77591.3975862068 59520.8273684212 36940.4538333334 53194.5172413793 40032.4507058822 44945.6674210528 [934][M]+ 193 9 55 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M471T453 6.51479401134479 0.000425366591959483 0.00865800865800866 0.00171515264945354 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.38916643287058 Sc:Vv 0.39326839347032 0.0948664643750128 up 10943 M471T453 471.180351865224 471.175820357954 471.183549454145 452.935 450.362 457.971 13 13 8376 3604.69191176471 3356.25 2940 11289.9430384615 11696.4149166667 5485.6142578125 10553.57764 5735.8 4950.6102631579 13198.7774297541 12853.4622469815 14978.4619140625 9833.47754702361 5995.62127272727 5374.47272727271 9594.97385439665 10276.38 11097.4910454546 5423.05800559304 6928.42604131284 9320.79351162791 53267.0372924805 23582.5772594105 18816.5537109375 25262.3475952148 31551.9500441118 29 4 55 TRUE TRUE 1 score{0.9261}adduct{(2M+K)+}name{Pro-Thr}labid{n00873} 0 1 1 Pro-Thr - Organic acids and derivatives C15700 - - 1 (E)-1-(glutathione-S-yl)-5-(methylthio)-pentylhydroximate CPD-12393 5 Lonchocarpenin;Inflexin;Grandisin;Magnosalicin;Schizandrin C10491;C09111;C10622;C10657;C17064
M471T478 4.30799500607607 0.000246038644995538 0.00216450216450216 0.00114380243147985 0.00565386624040257 1 1 1 1.00233405967871 Sc:Vv 0.601923432520399 0.188867308172875 up 10927 M471T478 471.025051336678 471.020223320529 471.030094925299 478.099 471.637 481.061 13 13 1836 3256.08091998922 1917.20919799805 1201.48877563477 3833.17575368574 3653.83876616379 2768.24340188914 7138.11696666667 11208.0233695652 8166.4441025641 7936.26844285714 5274.70960000001 20673.3717924973 10070.0708260869 2195.88428571429 4386.52465248108 1557.57640075684 1930.19189453125 2426.67891540527 1596.8799161911 3085.53524780273 9618.41758333334 13394.3573103448 3043.69142857144 4725.804 5257.89333333333 6379.33830434784 [M+NH4]+ 452.983 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M471T514 0.10967183569746 1.25722245425396e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 1.54982969792086 Sc:Vv 0.196283631781364 0.0981288994882486 down 10940 M471T514 471.166155749009 471.160847335111 471.169191270577 514.375 511.858 517.167 15 15 3076 11714.0217727273 6302.99095000003 6200.14499999996 12834.8094545454 12256.101 14668.4066666666 6278.73750000003 7270.53819047621 6474.08850000005 6054.97982449002 7063.45588235293 4969.25211111112 4159.14440917969 4340.9657142857 3672.2325668335 3794.17854545451 9819.78133333338 5335.85880055147 4342.17 7784.18627929688 1005.13217353821 817.485034942627 1117.42964082606 1258.48671946806 1185.12830307904 1508.23209533691 6 5 55 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M472T250 27.7344251516751 7.87476018663801e-05 0.00216450216450216 0.000497761051152167 0.00565386624040257 1 1 1 1.78662477776859 Sc:Vv 0.458987408189925 0.204474880044402 up 10963 M472T250 472.128417602255 472.126509998978 472.12933235926 249.916 248.524 254.12 13 13 31522 3669.26976013184 3132.05624160767 3851.6727935791 3216.15893554688 2764.59208170573 4456.60440866571 7338.16800000002 29222.456 29764.79765 36084.0874761905 38932.6374761904 32615.4045789473 27137.1142857144 59217.7340476189 3749.83333892822 3715.95383707682 2991.38482987253 3209.31834652549 2791.54841212222 4105.90045623779 21998.6869565217 78746.3120434782 193859.123478261 118183.305428572 191348.605447761 132633.275652174 [929][M+1]+ 68 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M472T34 7.50121657661925 0.000139921016731309 0.00216450216450216 0.000759137698989387 0.00565386624040257 1 1 1 1.34150693344243 Sc:Vv 0.27728544113487 0.256877872787031 up 10973 M472T34 472.203280082979 472.199982077883 472.208153506504 34.306 31.742 45.35 17 15 9937 1953.64554231063 973.338037490845 2347.30830629667 1708.02668861721 2694.35139604048 1978.90647639399 5979.35609090909 5571.26684210526 6269.73285714286 3694.13958823529 8548.81104501089 5404.62857142857 5353.59777777778 8419.00088888889 2035.17131452207 1641.08473348618 2364.746 809.537647058824 1783.6969704006 2569.63943767548 9676.00884375 10764.4208695652 20330.9073333333 33615.6142857143 35264.6232941176 20339.8888461538 [933][M+1]+ 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 methotrexate CPD-6041 2 I-123;Methotrexate C13426;C01937
M472T396 6.71299610447889 0.000458762146947506 0.00216450216450216 0.00181798508744427 0.00565386624040257 1 1 1 1.37287247292796 Sc:Vv 0.303501720697071 2.26351016599676e-08 up 10960 M472T396 472.094223718961 472.088152543095 472.097732006212 396.446 377.983 410.132 24 22 6493 3496.25777777776 2576 3568.01923076922 3955.81363636365 3319.68583333333 3725.85066666667 4469.06181818183 6709.36847058825 7218.40599999998 6373.669375 8289.26535714288 12081.7107594937 6756.61777777779 6903.82400000001 2303.78 3216.57621426052 6345.8828125 1908.69714285715 3102.20394094367 4995.90701293945 23702.1268421053 24267.9785333332 4839.93081818183 14870.9758571429 11623.6694736842 10203.14625 [M-2H+3K]+ 357.21 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Desmethyltamoxifen C16546
M472T425 0.221924848818571 1.13958247930874e-05 0.00216450216450216 0.000135883075144349 0.00565386624040257 1 1 1 1.07842975459705 Sc:Vv 0.0869983354409759 3.16512676890919e-08 down 10977 M472T425 472.257964028472 472.256161170247 472.260495411538 424.883 423.785 425.544 20 20 12303 19008.6842105264 11224.7891875 12029.147 28333.0800000001 20440.82 18725.778125 21741.814 20762.1315 17289.2405625 16519.24575 17061.4025555556 19609.9893 18932.4528000001 17087.8187647059 41252.0605499999 38495.5976842104 47861.9236000001 28172.5806249999 25400.6285714286 39277.1131578947 5457.43242263794 5357.29966227214 3714.46922810872 2831.33223114014 6558.91273498535 6547.71739196777 [936][M+1]+ 20 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 tetrahydrogeranylgeranyl diphosphate CPD-7003 4 Tetrahydrogeranylgeranyl;Ribostamycin;Xylostasin;3''-Amino-3''-deoxygentamicin C17440;C01759;C17584;C21266
M472T440 2.98246041847858 0.0144999648895086 0.00216450216450216 0.0283282227373876 0.00565386624040257 1 1 1 1.02736529584205 Sc:Vv 0.353678455343931 0.281523676956897 up 10974 M472T440 472.209327852825 472.205664630882 472.214269680382 439.9545 425.607 450.373 26 23 3417 886.179875000003 5416.81783040365 4998.09805263158 1205.83799999998 5759.52772057575 5486.37214152018 6607.85183333335 8093.9682352941 9121.24143333335 6169.37383333333 11021.474862069 7783.39823529413 5897.649375 14435.9091071429 7766.02207142857 5810.8125 3808.1718125 5068.43238095238 3409.72923076923 2453.46428571428 32530.4721627907 15843.8681176471 9972.82626666667 17263.2948275862 18859.1696969697 22559.0986046512 [934][M+1]+ 193 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 methotrexate CPD-6041 2 Ignavine;Methotrexate C17485;C01937
M473T384 0.0989147685914144 4.63765649800191e-06 0.00216450216450216 7.701260938843e-05 0.00565386624040257 1 1 1 1.65865502498755 Sc:Vv 0.161263392560018 0.0598640909830834 down 10996 M473T384 473.197659910683 473.191097108636 473.200276134205 383.621 381.116 385.797 21 21 14012 33113.1067499999 24241.104 26581.3136842105 47990.6704736841 32273.3242105264 46210.3105882353 16994.2387499999 18281.640057971 14217.7475882353 14304.5127142857 13693.7801428571 12764.3323076923 12155.888 18389.0313333333 6867.59 9493.12565789475 15250.84 6749.51426666664 5921.85411764707 9646.90133333336 5847.48291733686 4729.58837890625 6714.87449197208 3678.24240594161 7518.61351352268 2590.41846153846 [938][M]+ 160 4 86 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Phorbol;Ajugarin;Clerodin;Nigakilactone;Glutathionylspermidine C03019;C09058;C09075;C17029;C05730
M473T40_1 5.03821291273984 6.01326505485345e-05 0.00216450216450216 0.000412714286339241 0.00565386624040257 1 1 1 1.27535366434735 Sc:Vv 0.168841800320606 0.152702578091118 up 10998 M473T40_1 473.193189174239 473.189254212448 473.20187847294 39.539 37.821 52.978 15 14 10212 4157.01692988078 1489.9164 6238.32547903061 5093.74840307236 3418.7976763589 2650.72252909342 10076.8072222222 11805.8502857143 7515.43729411765 8090.37066666667 11405.2077272727 9345.03529411765 9499.05411764706 7305.35550000001 3686.74032211304 3613.86996459961 4696.62562561035 1899.1673828125 2269.15692687035 3846.50684547424 31819.0621428572 29504.2471428572 23474.4916820526 11594.7741176471 19432.2975 21663.5450588235 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 6 5-Formiminotetrahydrofolate;Phorbol;Ajugarin;Clerodin;Nigakilactone;Glutathionylspermidine C00664;C03019;C09058;C09075;C17029;C05730
M473T411 0.259102750142632 8.51412736552053e-07 0.00216450216450216 2.52779281405113e-05 0.00565386624040257 1 1 1 1.21578907899015 Sc:Vv 0.287219183509228 0.0723453774368985 down 10995 M473T411 473.184052472726 473.181444802621 473.186231559188 410.845 405.017 412.309 21 21 4201 12580.68375 6634.24000000003 7786.3625 8848.39333333332 7433.60769230765 13345.0457142858 5694.83850000002 6594.59444444444 5972.03999999998 6419.20719999997 6256.40028076172 8394.63857142857 8199.124625 11627.5205454546 6680.71500000006 4039.94112141927 8421.87499999999 9189.55125 3941.13333333334 8701.83999999993 4643.94969831194 3934.00857142856 5155.76000000001 4868.83986529182 4804.83473307292 3904.61499999999 111 0 0 FALSE FALSE 0 0 1 0 - - - - - - 7 syn-copalyl diphosphate;(+)-copalyl diphosphate;(-)-ent-copalyl diphosphate;9α-copalyl diphosphate;2-cis,6-trans,10-trans-geranylgeranyl diphosphate;(13E)-labda-7,13-dien-15-yl diphosphate;geranylgeranyl diphosphate CPD4KF-4;CPD-4750;ENT-COPALYL-DIPHOSPHATE;CPD-8719;CPD0-1028;CPD-15177;GERANYLGERANYL-PP 10 C1'-C9-Glycosylated;Geranylgeranyl;ent-Copalyl;trans,trans,cis-Geranylgeranyl;Copalyl;9alpha-Copalyl;Terpentedienyl;Halima-5(6),13-dien-15-yl;Acotiamide;Rhizocticin C18681;C00353;C06089;C11356;C11901;C11902;C19815;C19836;C14127;C17940
M474T164 4.0576757794851 0.004898985540551 0.0151515151515152 0.0115885027579582 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.07488270578479 Sc:Vv 0.483673719715276 0.150666737463826 up 11022 M474T164 474.216597618337 474.209140957766 474.221721692365 163.831 155.454 173.786 14 14 3759 4001.31308815696 3269.13139801025 1403.4825 3456.1379477761 4631.67319997152 3322.70685132345 4236.84870588235 7546.70944444444 18915.4966666667 11701.0947418213 12155.0556818182 6448.62176470588 6436.40712 12556.7048 2947.4942522049 2742.28652236041 5348.27708604601 1798.24984615385 2211.29367226048 3193.13581254747 8641.0516 17530.0904705883 4200.00525 30006.1477894737 20702.9796142578 40756.8923684211 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Senampeline C10388
M474T384 0.189572299000001 0.000640754319381908 0.00216450216450216 0.00235417141655409 0.00565386624040257 1 1 1 1.28949724700075 Sc:Vv 0.263270592654389 8.63364973914402e-09 down 11021 M474T384 474.202924748711 474.197314310256 474.207023608666 383.691 381.591 400.125 20 18 4443 8320.50476923074 8789.8795 9797.54416666668 12038.7747857143 7890.87600000003 14701.1025 4966.00712903226 5119.51871428572 5915.20384 6169.97947368421 4123.69000000001 2169.16 5763.68434782608 5327.62368421052 6216.76499260796 5458.13758002387 7522.41923971737 7471.2197265625 2977.88399999999 6643.94384765625 3549.53849029541 4616.52772903442 15525.092 3233.63290244655 7505.66333333332 11584.4733333333 [938][M+1]+ 160 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Formylmethionyl-leucyl-phenylalanine;Ancistrobrevine;Paxilline C11221;C12342;C13782
M475T163_1 3.58775257922641 0.000137071122224049 0.00216450216450216 0.000749207430956833 0.00565386624040257 1 1 1 1.02047703645446 Sc:Vv 0.252006244470539 7.67503974532457e-08 up 11044 M475T163_1 475.191549101374 475.187088563487 475.196240955995 162.815 154.834 173.015 15 14 3417 8247.08181818183 10234.6307072957 10449.1629167037 10011.8173980713 8571.75573913043 6240.78066666667 15232.5056666667 18200.1041870117 14930.8764230769 10542.861 15875.643 17697.705582755 9376.84144444445 20377.0388333333 14106.7949682872 17210.7744763184 16237.9245741102 17025.6237234043 2254.28933333333 20412.9904879056 11572.4232682927 21086.2518518518 25141.8383720661 13909.6269230769 26949.9954199219 16835.6419354839 [M+2Na-H]+ 430.218 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M475T259 9.2237373777387 0.0086256042935358 0.025974025974026 0.0183882556081778 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.2665603830005 Sc:Vv 0.489486560219705 3.90373828456373e-08 up 11046 M475T259 475.213138989979 475.20646885896 475.2183908583 259.112 247.536 275.706 21 20 22155 9710.17666666666 9182.88299999998 3019.581 6060.16687500002 15918.6062857143 22306.5388285715 22079.245 23216.7935 23130.6830294117 11241.60525 14011.9324137931 35302.3715068493 11024.91 40003.1512549616 18988.9619583333 11801.4206896552 63311.7095111112 55810.5374320988 22067.9092352941 18756.7813898722 98526.9426505796 91278.8280755405 43100.4021655667 44311.4535612883 36939.1175581396 9218.94736842105 [M+Na]+ 452.231 42 3 17 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hoechst C11189
M475T38 5.44879907748724 0.0034988985929435 0.00216450216450216 0.00884276671479723 0.00565386624040257 1 1 1 1.14229572316259 Sc:Vv 0.1562560044631 0.14148824450823 up 11036 M475T38 475.135256729552 475.12899840726 475.136535850701 38.046 35.894 41.935 13 13 8211 1224.06793880463 627.468050176447 1238.86665344238 1012.66737717849 1515.155 483.280902275672 1938.56 2327.32576 2759.88045144081 2724.64666666667 2235.372 2805.49314308167 2201.01714285714 2886.86811111111 2612.81058823529 2574.36091965895 1248.91100487342 404.717487335205 1166.70313556378 1683.59482750526 4571.4645 4308.59 18949.3481666667 5175.3 2275.90053846154 11678.7288571429 [M+K]+ 436.177 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M475T39 3.35106316597622 0.000951699970229836 0.00432900432900433 0.00319436246754819 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.01319928151615 Sc:Vv 0.292958640328001 0.284417103831441 up 11049 M475T39 475.275393680848 475.26540613704 475.279313456902 39.103 27.484 47.046 18 16 14695 6307.74773491754 3272.895 4476.34363636364 2136.13471428571 4135.87391752355 7943.87172972973 7857.36052631579 7861.04570147866 2698.33118181818 8565.71369090833 6781.87892307692 6108.52180978526 4782.8928 6281.98 4726.36818181818 5721.75401065224 12237.2506666667 5409.76624739797 3459.3138125 5480.32697476839 10823.8321826935 21927.83616 19576.29544 35606.3142941177 11571.6316153846 17169.76 [M+K]+ 436.315 8 2 18 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M475T41_2 4.84767751135035 3.61463937845105e-05 0.00216450216450216 0.000295942306214826 0.00565386624040257 1 1 1 1.31520840154424 Sc:Vv 0.148846048854085 0.124468500517962 up 11052 M475T41_2 475.298436323893 475.290611612905 475.301639760875 41.224 38.846 44.106 13 13 5810 2238.34363636364 4499.75282694499 1952.59304347826 1948.27374358974 1670.66181818182 2246.9625 7643.06304347826 7596.4869 4794.3293125 7297.171875 6480.93529844284 6125.91 6122.82 5278.58871428572 4735.96031494141 5277.70107460022 8788.7274684906 4328.31742454978 5541.80700683594 4979.33765149117 9787.03855490685 14427.4402594566 13694.2910821438 25155.0300896168 11717.6616175334 9087.76866666667 10 6 21 TRUE TRUE 0 0 1 0 - - - - - - 1 demethylphylloquinone CPD-6947 1 2-Phytyl-1,4-naphthoquinone C13309
M476T204 88.5161840451387 2.9478256188468e-07 0.00216450216450216 1.22464967493929e-05 0.00565386624040257 1 1 1 1.9808828897488 Sc:Vv 0.130573342280349 0.103120972819548 up 11068 M476T204 476.211831134483 476.210262498406 476.215705137513 204.193 199.704 212.023 25 24 444000 8142.40494736842 15392.4 7283.02681640625 11324.3092857143 4616.89714285713 13258.116 436905.602083334 583800.590083333 476733.05472 509809.485517241 582799.082884615 508602.350363636 548459.885384615 626681.718749999 20962.252 6092.8261904762 42178.58375 8465.05265517242 2514.64645663175 20481.7131818182 654449.72 746029.040000001 976219.034210525 638750.366896551 2796070.73615385 2160122.34631579 [M+NH4]+ 458.178 40 16 1561 TRUE FALSE 1 score{0.9387}adduct{(2M+NH4)+}name{Ergothioneine}labid{n00959} 0 1 1 Ergothioneine HMDB03045 Organic acids and derivatives C05570 497-30-3 5351619 1 eugenol O-β-D-xylopyranosyl-(1->6)-O-β-D-glucopyranoside CPD-14737 0 - -
M476T408 0.0570582918134426 1.53911900947949e-05 0.00216450216450216 0.00016495371189107 0.00565386624040257 1 1 1 1.74746636420448 Sc:Vv 0.618190219833884 0.14150397509903 down 11057 M476T408 476.01853582721 476.011908387411 476.019570138793 408.1735 406.146 409.988 20 20 6835 13982.72 10065.623 3281.89750000001 17409.340875 20392.9574285715 17268.5192307692 16579.5171428572 7998.59600000002 10526.6787692308 6790.05499999998 7136.81727272726 15461.76 23370.8156000001 1532.78865559896 20237.45 12659.384 8664.41714285716 18239.3237777778 22314.474 13786.8128181818 1738.188 502.669256036932 0 983.200051443917 227.684280395508 231.107620239258 [944][M]+ [M+Na]+ 453.034 [M+H]+ 475.004 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 3,4-Bis(7-chloroindol-3-yl)pyrrole-2,5-dicarboxylate;Copper C19698;C12278
M476T413 3.61801428656763 0.00335509481975907 0.00216450216450216 0.00853806272638687 0.00565386624040257 1 1 1 1.19143300745835 Sc:Vv 0.109768728121923 0.106862074345344 up 11067 M476T413 476.195587301286 476.188875360921 476.196609491201 413.324 402.348 415.78 15 14 9569 10220.2103125531 1715.06666666666 12179.8867480469 11565.8128491211 8708.12890625 8844.23256507287 16713.0006842106 16434.4905555555 17011.409090909 13522.3806250001 15767.8833333333 15299.9175454545 11981.2455 15695.3664 9649.04551188151 12105.9606827446 13954.725402832 9980.69982788086 9036.13337402344 17669.1967401919 44151.7838999999 33715.62724 45554.7777236842 30287.5056610107 42234.7087826088 37553.5506666667 [M+NH4]+ 458.162 55 1 93 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M476T460 80.7152429620904 0.000102064232174748 0.00216450216450216 0.000600284731204858 0.00565386624040257 1 1 1 2.28996570962678 Sc:Vv 0.60984914285055 8.58868905195679e-07 up 11055 M476T460 475.929747529607 475.927897984286 475.932911249867 459.679 448.366 467.145 13 13 22213 156.967864990234 78.3351520040761 0 197.149469790251 140.962656656901 211.07209777832 139.159304347826 5953.61742857144 10353.112 14516.832 15095.2817777778 19222.7329411765 5463.83000000002 17005.3529411765 123.839569091797 787.310760498047 183.63475501019 81.6347249348958 119.741996433424 50.3917956542969 38712.90325 42622.3757647059 28568.202962963 153926.615652174 24777.9900000001 59494.3297647057 54 2 203 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M476T480 4.21739917318588 0.0155789829539018 0.00216450216450216 0.0300758789144537 0.00565386624040257 1 1 1 1.25060658361482 Sc:Vv 0.395797050425563 3.60323552307157e-07 up 11056 M476T480 475.968004224164 475.964690591491 475.971262708296 480.389 475.312 491.51 14 14 2809 11971.5853451816 524.058888888886 941.84642857143 6558.15657142857 8946.63611111109 12304.1921164773 12041.0260869565 10082.3267862071 7622.41457142859 5113.19714285714 11401.1612880541 15038.926 4390.4254 7325.47952173912 9028.55655172413 3334.35555555556 5872.43703787667 5672.59000000001 5390.77083333333 4132.326 7734.68045321378 8656.22957312542 4626.45317216353 4909.40158081055 5858.26147460938 5922.66237046983 [M+Na]+ 452.983 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M477T206 11.4259281587008 3.93016227604197e-05 0.00216450216450216 0.000314967670933505 0.00565386624040257 1 1 1 1.41068061634332 Sc:Vv 0.114638688355473 0.0885972794793824 up 11099 M477T206 477.215403594757 477.212923999611 477.222057649456 206.027 199.704 221.358 19 17 70975 4932.13640000001 19606.903698261 29925.4502499898 9775.65394592285 14676.6217346191 19233.3511617909 120687.851272727 146329.086916667 112054.57852 126330.447272727 142993.015846154 134454.545454545 134771.630769231 154238.2185 1914.64000000001 27687.3015975952 10509.6536666667 43623.2018034562 5833.09102699973 54811.7743110657 163615.53125 187493.835535714 313124.653333333 160844.601428571 294768.27 536320.071052632 [M+Na]+ 454.226 [M+H]+ 476.208 145 5 41 TRUE TRUE 0 0 1 0 - - - - - - 1 tetrahydrogeranylgeranyl diphosphate CPD-7003 5 Tetrahydrogeranylgeranyl;Ribostamycin;Xylostasin;3''-Amino-3''-deoxygentamicin;2-Methoxyestrone C17440;C01759;C17584;C21266;C11132
M477T319 19.3130235917202 0.00013538261224841 0.00216450216450216 0.000741702410160557 0.00565386624040257 1 1 1 1.67028481283799 Sc:Vv 0.226877503245555 0.0893495515926089 up 11097 M477T319 477.19280592474 477.186395946767 477.197079874863 318.7455 303.104 321.485 18 17 109650 5296.2282727273 11935.0873573705 8046.52649999999 2670.20571428572 9731.281497353 10494.3664215088 26929.546875 38449.1649230769 49421.7690000001 42204.0429999999 59332.9176470589 48057.3300000001 44330.0761904762 50685.8355882353 9023.18087286698 9891.52404463919 17047.6190185547 6843.24481540256 5641.41188290245 10859.093724301 155651.716 258819.039457627 40375.25 416780.55882353 52955.4113333333 109616.716578947 [943][M+2]+ 25 5 478 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Kanokoside;Obacunone C17428;C08775
M477T326 33.7772420887573 0.00931062949749727 0.00432900432900433 0.0196068549170832 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.33950554041388 Sc:Vv 0.230635567416452 0.209841460983036 up 11086 M477T326 477.098872438398 477.088279221654 477.100484486968 326.2785 303.256 334.987 26 22 643231 30364.1421403509 17185.7758709677 14543.6996825397 57714.8511000002 17252.73535 25320.735 574259.950674699 525422.059 795649.530233009 410365.203999999 463769.858999999 588022.4 490991.144090908 420859.4922 8198.8412499061 8942.30269211989 12157.4739999999 10032.7506408691 13121.8634166667 12341.2265108549 889228.270050001 1538725.24494118 41089.163736842 3471037.782 70456.6038461539 552388.791428571 47 15 527 TRUE FALSE 0 0 1 0 - - - - - - 3 4-deoxy-β-D-gluc-4-enuronosyl-2-sulfate-(1,3)-N-acetyl-β-D-galactosamine;4-deoxy-β-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate;4-deoxy-β-D-gluc-4-enuronosyl-(1,3)-N-acetyl--D-galactosamine 6-sulfate CPD-15035;CPD-12563;4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S 2 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine;4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine C04864;C04865
M477T351 0.057398667302547 0.00810116845849882 0.00865800865800866 0.0174890630860394 0.0176845392272772 0.944444444444444 0.75 1 1.16696630326331 Sc:Vv 0.455952050732457 6.7909428270875e-09 down 11085 M477T351 477.058944770901 477.05226377489 477.064573943377 351.1115 347.064 356.554 16 16 24433 5097.08654545455 1871.775 3622.12800000001 5571.72692307692 4696.92083333333 4781.10991492638 90347.7824999997 105989.5113351 116246.341844831 131781.335745675 119106.403961182 3914.86333333334 116801.854600173 169122.729435847 10216.5846315789 15600.9089444445 8598.40609130859 5542.35789473683 17192.7066315789 8010.61999511719 7005.05142857143 7590.184 6670.521 2844.24827586207 5787.39431250002 6109.34714285711 [M+K]+ 438.092 72 4 71 TRUE TRUE 0 0 1 0 - - - - - - 2 riboflavin cyclic-4',5'-phosphate;4-hydroxytetracenomycin A2 CPD-12658;CPD-19398 1 Riboflavin C16071
M477T381 4.8894225293012 0.0047129360803993 0.00216450216450216 0.011225686689071 0.00565386624040257 1 1 1 1.13111666131203 Sc:Vv 0.277054302243092 4.6015529936469e-09 up 11088 M477T381 477.103003428711 477.098008559352 477.109499209633 381.157 378.244 388.302 19 19 20505 2365.22475 20374.6948461538 12576.9878888889 23510.9457837838 19531.4572941177 9446.65121052628 41594.1028461538 51529.2137592022 52913.601 57536.6046666665 61242.8850000002 65145.65 54047.814375 93093.9967999999 13587.4987894736 11460.3024324324 15148.9648539225 6419.21719999996 28108.2358799999 8171.26749999997 87906.5113043478 170445.025185185 36122.3381333334 146348.160406042 47444.4666320801 80777.020501709 23 9 119 TRUE TRUE 0 0 1 0 - - - - - - 3 4-deoxy-β-D-gluc-4-enuronosyl-2-sulfate-(1,3)-N-acetyl-β-D-galactosamine;4-deoxy-β-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate;4-deoxy-β-D-gluc-4-enuronosyl-(1,3)-N-acetyl--D-galactosamine 6-sulfate CPD-15035;CPD-12563;4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S 3 5a,11a-Dehydrochlortetracycline;4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine;4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine C18298;C04864;C04865
M477T39 6.99182505466012 4.75375953202128e-05 0.00216450216450216 0.00035351012535088 0.00565386624040257 1 1 1 1.38044523306019 Sc:Vv 0.0966270805986239 0.0966898652389557 up 11095 M477T39 477.18950845666 477.177350493025 477.191138388275 39.3305 30.051 64.181 26 16 17405 5729.86966678074 1585.09230769231 8347.59023895264 4738.26845092773 3703.56039135273 4333.32426425389 11489.1273125 14443.404 13527.2763529412 13895.4776470588 11316.743125 12604.7236363636 14226.1041176471 11755.9 6033.9911032284 13879.6367752075 1218.94444444444 3618.07566615513 2777.17614822388 5158.64607696533 46801.5589411765 35426.1007058823 60380.6166486486 36489.9630769231 35008.0714285714 42500.455 [M+CH3COO+2H]+ 416.151 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 1-Acetoxypinoresinol;Lophotoxin C10544;C13680
M477T405 6.88253515634304 0.0136395856482104 0.0411255411255411 0.0269332563765553 0.0676525796856005 0.861111111111111 0.56875 1 1.10216485116896 Sc:Vv 0.380385632725404 5.91532859031855e-09 up 11087 M477T405 477.098895530297 477.097960580705 477.100570067894 404.775 393.387 407.703 15 15 23359 13656.7344579452 22186.2593845274 3881.44166666666 14597.2652503967 13367.8539642334 12139.3276084342 100476.4295 48208.2391463415 34852.4026190476 51497.8712727274 52531.685625 40795.8890909091 63514.7470588235 88225.7469677419 11031.6637885861 12334.3301528128 16187.509865897 13626.118359375 8163.2897004627 15406.9031486511 128547.191020408 219555.78344186 26592.6052173913 697817.353621621 68477.97165 202666.309547619 [M+K]+ 438.135 112 13 215 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M477T408 0.0896837773251592 2.68634437532804e-05 0.00216450216450216 0.000238185149477616 0.00565386624040257 1 1 1 1.59898613427929 Sc:Vv 0.40006976450762 0.0930278132042696 down 11082 M477T408 477.019614722375 477.017915363967 477.023519908734 408.327 406.146 409.408 15 15 2598 4748.8 3753.85946377841 1455.29999999999 6282.88049999999 7482.49071428569 5282.565 4888.022 4525.03784179688 2631.7292857143 4082.47764587402 2895.1594543457 4506.22800000001 6393.23999999999 1268.42835304954 5550.41437500001 6275.61899999999 2325.94909090909 5901.81428571431 6095.10027272726 6148.28999999999 1221.98852539062 999.931376139323 238.872930908203 982.796859741211 227.564428710937 463.307299804688 [944][M+1]+ 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Cefazolin;Cefazolin C08098;C06880
M477T96 0.237576496650254 0.00874869170750104 0.0151515151515152 0.0186067960211812 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.14138655439219 Sc:Vv 0.38119016262271 0.127849013607991 down 11080 M477T96 476.963562077084 476.962187550516 476.965882912756 96.171 83.359 112.171 29 18 1566 10383.3459375 2775.73818722287 10727.7119 3562.45464 6003.86175 1645.96956185734 7558.30133333334 8125.56436363636 17202.9547083333 16930.9238870968 14406.1646805556 10425.7511764706 8743.581 6937.52184210526 6506.82666666667 9417.59275409836 3444.24389473684 3838.9044 7976.77411764707 3193.03 184.763122558594 303.759310483932 4363.75620042956 380.631101396349 239.49861240387 860.32226348877 88 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M478T189 4.7592236870559 0.00166300552311117 0.00216450216450216 0.00491645622733555 0.00565386624040257 1 1 1 1.17083137796181 Sc:Vv 0.138130909681322 5.3258783693065e-08 up 11132 M478T189 478.327906350821 478.32161359132 478.329767638527 188.5695 167.432 194.176 24 23 10252 9701.57924999999 6315.05444186046 3200.83511098226 6294.22315151516 4618.735625 6864.82409815634 15636.9935238095 15738.7532352941 14804.2555714286 19528.8365142857 16652.7666666667 15095.542 18641.2748045745 12302.13436 27628.4842105263 12065.2674615385 21971.7363636363 17816.8079375 23619.5989473684 22194.738125 32216.0869565217 28373.1839090909 64434.1777777778 110427.013469388 23258.11625 23651.1941111111 [M+H-H20]+ 495.333 113 11 93 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M478T208 4.7849212727125 5.6852884386594e-05 0.00216450216450216 0.000398818234924335 0.00565386624040257 1 1 1 1.32339061967378 Sc:Vv 0.167250181565551 0.165143666070827 up 11133 M478T208 478.327898018659 478.323601356362 478.329845703587 207.6115 201.66 216.25 16 16 10169 3552.41477050781 7139.55629730225 3359.18984915993 6921.57345644633 2821.88117647059 3800.72658357166 11245.5592173913 9326.84704 12743.12832 15127.3548431396 13172.2490952381 12174.6155555555 9578.65826086957 11816.0625 12454.128 6933.33084000001 21138.841137931 12671.5265575208 7872.10766666667 13793.7300531296 23847.2864 26477.92895 32989.5238095238 38545.314066569 26435.0702777778 21926.595 [954][M]+ [M+H-H20]+ 495.333 118 8 130 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gentamicin C07656
M478T260 7.59392021480174 0.000431284919208185 0.00216450216450216 0.00173413707083811 0.00565386624040257 1 1 1 1.34202011206914 Sc:Vv 0.401323112097749 6.70876574546525e-09 up 11115 M478T260 478.12070453835 478.114931139267 478.124303409581 260.026 257.534 277.015 17 17 12215 8934.06537828947 8765.20008680555 5893.60476190475 3834.81882352942 14566.2036132812 5795.99844444445 14384.8912222222 14560.4070243903 14594.2995 18673.8744705882 21625.5127846154 11995.7299047619 6236.13721428572 26582.36 6508.65254296197 6393.34910413954 3723.56900000001 18972.8471302706 15201.8830171473 5101.73375179893 15185.4345 74339.0398947371 62463.1813750001 22708.592 47574.3340625 38041.5531666666 [M+K]+ 439.153 42 5 51 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M478T319 5.82278135401735 0.00826892648896781 0.00216450216450216 0.0177761508010229 0.00565386624040257 1 1 1 1.15994638942111 Sc:Vv 0.355861868341976 0.195097097781354 up 11121 M478T319 478.195651030974 478.183003136566 478.197217772072 319.043 309.542 321.485 13 13 24159 2539.94235011509 4084.37229701451 6027.53731595553 1999.07060000001 3955.38672746931 2966.73127441406 6611.09359999999 11596.4108444445 8357.48935714288 10833.0360526316 12835.3142857143 4493.00884210527 8280.06388888888 14436.5155 4341.10944911412 5750.44714152018 6636.01135253906 2600.95882742746 3078.46950422015 5325.8002726237 38086.4339375 49887.0166000001 8899.79417521159 90491.7294117648 12244.3416666667 21872.625 [943][M+3]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 19-Chloroproansamitocin;Militarinone;Paeonolide C20134;C12334;C10715
M478T39_1 7.59283016089139 4.91277496404202e-06 0.00216450216450216 7.97783083594503e-05 0.00565386624040257 1 1 1 1.45704038193211 Sc:Vv 0.186639262754747 0.171247371289766 up 11120 M478T39_1 478.193618346343 478.183789655064 478.197027520976 39.479 30.598 44.66 21 17 6566 1977.85864023062 1142.74 3081.09872327532 1831.31122643607 1070.422 2763.26434208797 3522.904 4325.6123076923 5285.256 4982.56 5807.21647058824 3883.84 4203.21176470588 3729.05 2330.13144429525 3444.75827898298 3247.71047728402 837.200000000001 2298.57861001151 2539.76621028355 17038.7255555556 11904.2271764706 17367.3418378378 13994.1906428571 13616.8871428571 33366.0137037037 [M+Na]+ 455.213 [M+H-2H2O]+ 513.209 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Gentamicin;5-Ribosylparomamine;Validamycin C17701;C18002;C21293
M478T402 12.4745051577437 1.70862980837814e-05 0.00216450216450216 0.000175751186851284 0.00565386624040257 1 1 1 1.63301275048111 Sc:Vv 0.27574567280164 1.23521771980016e-08 up 11127 M478T402 478.267876283655 478.258390489799 478.270682913448 401.5065 398.379 409.576 14 14 2734 1531.67020111084 2136.56082708185 1219.20733933222 1566.37193516323 1094.04813058036 1301.42246791295 5481.51005555557 5661.67292307694 6095.36754999999 7810.82147368423 10532.3409333333 7649.49709756098 4776.31999999999 6516.47999999997 2920.84624689276 1398.2573928833 3190.5643712824 2623.48171270461 1324.77902360396 4266.15 19602.332173913 14297.6875 3423.82312654194 8675.1 9085.60800000001 12261.1963157895 98 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Arachidonyl C12271
M478T435 0.255618812346825 0.0174007300242517 0.00432900432900433 0.0330822093944255 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.25831975952898 Sc:Vv 0.175497383594249 0.0918002320345582 down 11111 M478T435 478.007886613011 478.002568276408 478.012356672459 434.591 431.818 436.038 14 14 1709 1689.13350000001 2410.20000000002 2749.428 2984.00011111112 2237.32083333333 3948.27066666667 2757.43687500002 2019.36230769231 2445.24060058594 1782.01803588867 1701.4193687439 2320.44506835938 2423.25663248698 1685.80066666668 2577.54000000001 2352.81428571428 3717.7965 1134.0134616428 1546.62636650933 3418.39555555553 548.652557373047 97.47607421875 1682.82416666667 155.204603407118 1782.96000000001 1352.75290352958 7 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M478T449 0.157813450301282 0.000278579343864537 0.00216450216450216 0.00124785189001262 0.00565386624040257 1 1 1 1.41572614873485 Sc:Vv 0.167595311026629 1.2991032439815e-08 down 11131 M478T449 478.319322306029 478.315417568744 478.323850837665 448.616 444.46 452.048 13 13 1025 4024.689453125 4038.62323529412 3413.62313842773 3259.71084210527 3908.72833333334 4627.70780769231 3174.85445454546 2698.28484 2727.81321428572 3682.95732421875 3599.07726287842 2650.76477050781 3743.89581298828 2474.37319800967 4812.99187499999 3050.8335 4775.12168426514 3038.29166666667 5214.2824137931 1803.0560625 587.447323608398 500.12516784668 1362.42436842106 791.494503929502 1640.84769897461 519.848626708984 153 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Gentamicin;Hydrocortisone C07656;C13422
M478T477_1 8.44316652588419 2.376883381907e-05 0.00216450216450216 0.000217470956584285 0.00565386624040257 1 1 1 1.26828945101607 Sc:Vv 0.377104915416698 0.118504913333521 up 11110 M478T477_1 477.98695463152 477.98569747101 477.990718435279 476.501 474.206 494.99 17 16 4215 4198.92343866257 1262.36996737393 1243.98251488095 931.839999999997 3291.39921642485 3187.15922328404 18248.883195122 13850.1952941176 22551.038 20255.1545454545 21333.5766666666 30195.3314 31745.6568 8214.01957894738 1224.29051428571 935.887650807699 1557.03806152344 3085.69237587669 1688.39538574219 3488.91911038485 34035.7705757576 32818.3189655172 13317.005 10825.845 9133.98222222222 11647.98 [951][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M478T477_2 19.5515050319198 0.00011570937615036 0.00216450216450216 0.000656244638398353 0.00565386624040257 1 1 1 1.39527371255171 Sc:Vv 0.453883276373932 2.43421470971184e-08 up 11136 M478T477_2 478.48764924947 478.485836919549 478.489849278218 476.7375 474.206 478.82 14 14 5383 186.290813627697 65.4836018880208 0 249.167338978161 229.534240722656 752.3349609375 11902.6509032258 10633.3554705882 16213.240575 17633.9373913044 12362.2956521739 19077.9951999999 28164.7512926829 5307.57000000002 777.724503290086 23.5462168817935 84.3333675986842 195.772716703869 144.717947823661 114.082181063565 25639.3694210526 28482.6449062499 9025.56444444444 6663.58452631577 6920.99849999998 9513.9381818182 [951][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M478T497 0.0458928992397077 0.00111605961022861 0.00216450216450216 0.00361273176611295 0.00565386624040257 1 1 1 1.50687940071617 Sc:Vv 0.504942499207712 3.69586518941241e-08 down 11108 M478T497 477.879354233801 477.87623517341 477.880646646691 497.147 488.783 507.197 19 13 1681 12226.8782727273 1319.70857142857 8884.13846153845 8629.76291666666 8389.07166666664 9335.61368421053 1494.6054117647 4448.50059116909 5185.52053833008 5787.03683035714 4381.45326502183 1271.13027272727 2666.66241270123 2224.6432767301 10408.1307241379 15267.9705789474 3305.20984615384 23769.6662325581 21604.1378823529 19570.1745230769 819.983866373698 959.538409762912 725.201202392578 1100.35522460938 682.050034417046 621.670196533203 144 2 41 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M479T197 0.124100471122942 3.78246141603883e-06 0.00216450216450216 6.75492946316178e-05 0.00565386624040257 1 1 1 1.44810238222593 Sc:Vv 0.466006549254087 0.0934643708071566 down 11157 M479T197 479.151490851698 479.150036869151 479.160713045978 197.134 189.413 208.287 26 20 15923 70857.7618421053 34982.7781818182 62141.6630882353 21037.7986666667 36271.3349375 28336.79 18677.6987419355 39538.4630967742 60763.8740882353 61549.9072 39123.5026956522 37794.6548148148 51182.0861538462 94004.3937313433 31333.0087272727 22951.296 9998.485125 59539.9666956522 12910.9625806452 32535.4302 7045.35444444444 13070.002734375 15108.0166339874 12095.8461350661 17901.7041063309 13971.0806640625 [960][M]+ 116 9 17 TRUE FALSE 0 0 1 0 - - - - - - 2 5,10-methenyltetrahydrofolate mono-L-glutamate;5,10-methenyl-THF 5-10-METHENYL-THF;510-methenyl-thf 2 5,10-Methenyltetrahydrofolate;Holyrine C00445;C21127
M479T205 0.153298139739395 0.00346634855210847 0.00216450216450216 0.00878234724799559 0.00565386624040257 1 1 1 1.14259093368741 Sc:Vv 0.162425324551973 0.135329323635731 down 11165 M479T205 479.218038192075 479.213258457705 479.222719635055 205.21 200.733 212.65 16 14 19567 118579.998184204 16729.9936180115 79006.8425667055 15869.6909780195 103782.446044922 56169.7454034213 9128.10919230769 6112.76255 7828.19428571428 6389.89305882352 7697.4524 8613.15896551724 7696.89294642858 9579.98775000001 13752.3200904583 9401.70089285714 7319.01371547154 23097.6711730957 8381.65913336618 21861.2127948629 12476.5759038462 12252.5953846154 11455.68375 12163.0304545455 17048.8352352941 22025.0284210526 [953][M+1]+ 40 1 261 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Vindoline C01626
M479T208 3.56101656083383 8.16552186129967e-05 0.00216450216450216 0.000509641170912175 0.00565386624040257 1 1 1 1.15519429586226 Sc:Vv 0.36071345844104 1.88611451539567e-08 up 11171 M479T208 479.330510980352 479.325767708512 479.333922502563 207.8435 201.402 216.85 14 14 4486 1495.02768179087 4077.81157226563 1840.68453714122 3940.7201162974 2036.32295880999 1774.60356576102 4767.10569565218 2513.498625 3685.17180952381 6875.03075790405 7470.80883116883 4260.944 3600.92307692307 5857.72814814814 6557.72360229492 3216.3685113816 5174.32500000001 2362.6617 2341.3 5935.04054260254 9611.63227653503 8689.51846153846 8715.49949999998 11687.99625 7473.97052631579 7256.55999999999 [954][M+1]+ 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 7 4α-formyl-stigmasta-7,24(241)-dien-3β-ol;14-oxolanosterol;11-oxo-β-amyrin;betulinic aldehyde;4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-cholest-24-en-3β-ol;ursolic aldehyde;oleanolic aldehyde CPD-12912;CPD-4573;CPD-13667;CPD-14492;CPD-12918;CPD-14495;CPD-14498 4 Karounidiol;Soyasapogenol;11-Oxo-beta-amyrin;Oleanolic C17394;C17422;C19943;C20946
M479T236 0.0846938094050963 8.45462977976156e-05 0.00216450216450216 0.000523439085416833 0.00565386624040257 1 1 1 1.59886025776074 Sc:Vv 0.0850061249470831 0.0114060037698848 down 11159 M479T236 479.172376225573 479.171500607691 479.173882533116 235.6425 221.421 238.572 24 19 24313 50052.7864285714 82470.2811428572 231909.7996 31426.3422272728 101486.077 119351.412342857 38305.5178 31915.161862069 27296.7068 32477.2378947368 33127.5060000001 30837.66 30673.663 31420.0029150921 15260.3244444444 18962.0742857143 25531.63 19143.00375 21428.2083125 81536.330289855 11925.2719238281 18972.0499267578 6173.04824829102 13142.086710612 6874.93905883789 8704.46436767578 [962][M]+ [M+Na]+ 456.183 39 13 75 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Azlocillin C06839
M479T277 0.058595422684765 0.000586439057522525 0.00216450216450216 0.00221269704726968 0.00565386624040257 1 1 1 1.83339006551102 Sc:Vv 0.429521488956265 0.0417046438745008 down 11158 M479T277 479.172327282278 479.169485603195 479.173757337732 277.283 264.118 279.336 23 20 60284 123682.11 75873.8750000001 232143.330000001 51267.9577777778 83826.9466666666 40747.8329999999 55564.5990476191 29457.1598510742 18157.427368421 41183.52 35245.2299999999 15315.1162105263 22723.6554285715 23247.2847058824 17094.9150000001 14864.59125 10923.4167857142 23859.1472941177 9212.67655029297 72117.2171499999 25205.067 12256.0301192434 1830.1654296875 14957.852 1088.55160064697 3783.92337196752 [961][M]+ [M+Na]+ 456.183 45 12 319 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Azlocillin C06839
M479T332 0.230967405341596 0.00115805206913351 0.00432900432900433 0.00371689186638782 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.21656476420618 Sc:Vv 0.274746715968529 0.268231705422383 down 11141 M479T332 479.002584476582 478.998656348509 479.004976355919 331.983 319.192 337.328 29 23 5727 12741.214117647 4551.74999999999 17866.9890322581 9169.45935294122 20922.3473684211 7630.812 6475.53391304348 4777.56126315789 4679.90553846152 4242.03078571429 7756.44000000001 4635.64499999999 8254.94666666667 4816.5 2144.47145080566 3198.51000000001 3670.21500000004 3828.27940000002 7589.59669565217 3787.83038461538 3275.72925163718 3136.79742857142 1249.884 10257.2559814453 2649.69440000001 2645.01379999999 [M+3Na-2H]+ 412.052 [M+2Na-H]+ 434.034 178 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M479T343 0.0963346790097211 2.3577716700915e-05 0.00216450216450216 0.000216903924297854 0.00565386624040257 1 1 1 1.47441699500459 Sc:Vv 0.212085264593368 0.100938352665156 down 11137 M479T343 478.893358917583 478.891171905633 478.89597539089 343.192 339.987 346.924 19 19 5184 18479.5888888889 3040.17956250001 4316.97 7652.54340000003 10609.1092777778 10928.30625 4989.95475000001 5829.95965576172 6315.19466666667 4810.05857142856 6778.63642857144 8177.14285714287 7814.94499999999 7836.11294117648 9152.25176470591 10762.172 20724.6451176471 3470.33537500001 1491.81854545455 11169.4538461539 666.019252232143 978.316311106962 1835.10175577799 2242.7374093192 1082.05933925084 710.101486206055 [M+2K-H]+ 401.974 4 4 35 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M479T39 22.0161581433757 1.62475628945353e-06 0.00216450216450216 3.96312441807162e-05 0.00565386624040257 1 1 1 1.8376234343524 Sc:Vv 0.0976356769568453 1.8121539805583e-08 up 11162 M479T39 479.205015923119 479.200656589358 479.209502424334 39.36 30.598 44.66 21 20 46479 2452.52538461538 1722.44 1513.944 3934.97029198541 5632.33554413739 3326.855 26292.8948571429 25297.3873333333 26700.2406111111 31346.58 31373.1364230769 30339.6418518519 31015.0233333333 28801.9173684211 5143.87494381991 9661.80982569644 4418.03846153846 3356.41092342801 6763.15974023607 3427.91523809524 129477.25631579 108275.550807692 73907.50496 58461.69225 76120.46 99374.5106333333 [963][M]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 7 Triamcinolone;Rhodamine;Rhodamine;Kurarinol;Kuraridinol;Morphine-6-glucuronide;Morphine-3-glucuronide C08184;C11177;C19517;C17444;C17445;C16578;C16643
M479T408 0.0335302892786782 1.66212088901069e-05 0.00216450216450216 0.000172990431961677 0.00565386624040257 1 1 1 1.87050389696322 Sc:Vv 0.788630608860363 6.82829639189043e-08 down 11138 M479T408 478.96450325696 478.96370556328 478.965948390548 407.663 405.486 408.937 19 19 23178 27883.84375 42060.4613333335 10775.8161538462 38264.1818823529 65291.816470588 85375.9999999997 99005.5903529414 77797.3745882354 34997.2322857144 23131.8666666666 15650.9333333334 32782.0800000001 34220.5656250001 2417.13706162397 81980.7831578949 56858.6776153846 126316.16 49174.8558000001 71558.6078947369 55630.4612499999 3427.9334391276 1928.67718505859 960.552108764648 1171.25732743113 681.152000427246 883.511909484863 [955][M]+ 16 12 199 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M479T433 7.12948848557773 9.49808307807884e-05 0.00216450216450216 0.000571489062174887 0.00565386624040257 1 1 1 1.35447277353396 Sc:Vv 0.440795672804675 0.232554721833379 up 11142 M479T433 479.036121431372 479.03229796573 479.04371268084 432.84 419.198 441.818 23 23 15037 7588.98873465402 7197.54112000001 5655.10554088246 9538.83961904762 9762.54873379794 7007.94659999999 23071.5361818182 37348.3233333333 33961.492 29011.6566470588 28179.5245714286 18757.3622727273 17200.8946153846 4029.22687500003 8211.10148148147 5577.768 25258.9909206349 5053.04561538458 2257.27716666666 4884.92750000001 75244.6628571426 33759.1407619047 21272.3099999999 19115.0485217391 9093.51666666665 11351.5506 [M+K]+ 440.071 148 3 107 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M479T467 5.72889813312994 0.00345736944156126 0.00865800865800866 0.00876418553782573 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.1201828692795 Sc:Vv 0.553169691600131 1.60484528963362e-08 up 11145 M479T467 479.045591231466 479.04460200782 479.047864456793 466.562 463.339 471.24 26 26 46931 17136.2562000001 19541.886 24097.5405681819 14854.314 18404.5584210526 32137.83508 84768.1392727273 96554.094 148153.4316 177094.452 212669.203809525 57858.5998499999 19909.9944285714 145576.269478261 14028.366 8749.34723999999 11134.1714736842 14968.9074074075 9196.81839999999 20014.1477142857 69463.2523448277 34097.3500000001 22290.7847619047 61752.1458333334 23728.4969090909 34738.1143200001 [956][M]+ [M+K]+ 440.083 64 6 239 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M479T477_2 17.3682386730483 2.11229344491242e-05 0.00216450216450216 0.00020203254603174 0.00565386624040257 1 1 1 1.49388820707005 Sc:Vv 0.453069292867511 0.187522097167992 up 11174 M479T477_2 479.488087890227 479.486493360916 479.489411017501 477.294 473.575 491.501 15 14 3076 362.951102120536 496.517573765346 162.059481811523 381.793618338449 512.002618408203 1263.82763526553 3555.34241666664 9957.92 7559.23042105266 12142.4508181818 9489.03999999998 14983.98 13086.724 3606.20894117647 720.567321777344 0 244.695530941612 460.384877522786 168.546915690104 271.695802168413 12349.13 7518.14849999999 6349.40681818182 5314.79046153847 5097.77333333333 7442.30315151516 [951][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M480T236 0.209745827210449 3.15591575040648e-05 0.00216450216450216 0.000270832857500212 0.00565386624040257 1 1 1 1.2914090727604 Sc:Vv 0.294012236153883 8.76701608627963e-08 down 11190 M480T236 480.176042042284 480.174926559066 480.177803460142 236.224 222.733 237.85 18 15 5126 14589.8169130435 21579.9403243243 26206.62 8951.71620833333 25036.473 17918.4283846154 9394.15218750001 7364.58352941176 6226.06558823529 7994.34113935991 9244.99894736842 6569.86590000001 7388.29333333334 13572.3156363636 5242.53651275635 5252.05951891447 7418.54699707031 5044.41968002319 4925.86285714286 14563.1661290323 6338.99642736262 8766.48340807463 4188.37779651989 6850.00257873535 4143.53863525391 4947.5489432595 [962][M+1]+ 39 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetonitrile CPD-12634 3 Minocycline;Azimilide;OA-6129 C07225;C13777;C20813
M480T277 0.0712731496690887 0.00100485912178975 0.00216450216450216 0.00332230840688472 0.00565386624040257 1 1 1 1.73077430986152 Sc:Vv 0.352616120470422 0.0282497773165864 down 11189 M480T277 480.175881240093 480.172223999443 480.177435796214 277.168 265.431 278.613 16 15 12303 27873.1031250001 16050.8997999999 51210.225 8875.37500000003 19604.904 9233.77237499997 13397.1586111111 6466.44899999997 6538.12703929228 12778.519 8932.25062499997 4718.14116210937 7472.3839411765 7674.5825 5501.77152099609 3239.31805419922 3140.6079375 5369.37536839076 1890.09888102214 16214.5727272727 6052.31067466736 7377.12532997131 544.655456542969 4257.62880000002 373.798828125 2960.15604894301 [961][M+1]+ 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetonitrile CPD-12634 3 Minocycline;Azimilide;OA-6129 C07225;C13777;C20813
M480T39 11.453171825846 1.42408875420542e-05 0.00216450216450216 0.000157211375429043 0.00565386624040257 1 1 1 1.60148415580646 Sc:Vv 0.138338508609837 0.128637337331654 up 11191 M480T39 480.208960142409 480.205833428529 480.211260025419 38.504 29.968 41.935 17 16 17695 4294.49768066406 1064.93819719202 2842.17006587982 2006.07074336002 2285.22018993602 961.35 11221.335 9025.8305 11895.2507352941 8268.065 10625.37184 10526.1040740741 8201.11 9166.64117647059 3524.03991144354 3425.86614106831 2574.802329214 1165.96373708625 2186.83304475483 1072.7805 44314.3916666667 36855.0610588235 24146.5352142857 19757.7141176471 27420.9152 34438.0444090909 [963][M+1]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Nicardipine;(+)-Plicamine C07264;C12254
M480T408 0.101475843079882 0.000170376524671951 0.00216450216450216 0.000872057814788038 0.00565386624040257 1 1 1 1.48430940923932 Sc:Vv 0.756888019125836 0.0954104776297034 down 11176 M480T408 479.967732837547 479.966056856873 479.969680853191 407.575 405.486 409.492 19 19 4803 4454.86 6699.73200000003 1937.36714285714 5642.01000000001 12533.7676153847 12799.635 16724.3781333333 11793.6902857143 6273.27420000004 4399.77857142856 2119.63 6245.34333333331 5132.81222222222 874.689178466797 11217.8844444444 7853.1673333333 20832.5282222221 8276.97 11878.2603333333 9882.32071428566 1470.44025767933 742.245538884943 1193.16788274592 1179.8400617327 455.368560791016 231.107620239258 [955][M+1]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M480T467 4.2484220002917 0.00597967211291456 0.00865800865800866 0.0136008908940871 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.07022301266565 Sc:Vv 0.530569878928945 1.744634889685e-08 up 11178 M480T467 480.049270387125 480.046773576096 480.051199279753 466.646 455.126 471.227 25 24 6899 3158.40571428573 1938.56000000001 2502.91031250001 1268.69 4934.14093333334 7183.4295652174 11550.3127826087 15880.4607368421 23193.95875 25521.9583333333 33929.2800000001 10698.0225 4185.32399999999 24208.2469565218 3157.41941666667 2539.16460904208 2223.77409090907 3470.70109049479 1935.2 2725.55384615384 8106.99692307694 6567.74625 3658.08833333332 7441.32517647059 4071.76913043478 6016.04447999998 [956][M+1]+ 64 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M481T163 12.8489081936398 1.03752203295748e-05 0.00216450216450216 0.00012772928315687 0.00565386624040257 1 1 1 1.39560019477663 Sc:Vv 0.248159184404408 0.256435909015057 up 11215 M481T163 481.166997684518 481.165028919548 481.169047118158 163.4685 150.698 173.889 28 25 49232 24885.2095384615 36753.92803125 16865.3723513514 20050.9451363637 27628.0407777778 29911.6555 388633.475675675 335133.640633333 321801.013666667 321920.868214286 364068.597567568 249765.807789474 520213.133594203 246351.510208333 17792.7533785502 14080.1285625 41899.3051578948 12255.23775 15338.195030303 15499.2452 347050.965590909 216096.318758621 417090.47368421 208269.825777778 707422.618482758 603462.0875 [972][M]+ [M+Na]+ 458.178 33 17 1281 TRUE TRUE 0 0 1 0 - - - - - - 3 (E)-1-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetohydroximate;eugenol O-β-D-xylopyranosyl-(1->6)-O-β-D-glucopyranoside;N-monoacetylchitobiose 6'-phosphate CPD-12387;CPD-14737;CPD0-2501 5 Blestriarene;Bruceine;Isobrucein;Paeoniflorin;Albiflorin C10248;C08751;C08770;C09959;C17457
M481T179 21.5737827939652 4.21242252386996e-05 0.00216450216450216 0.00032885426037941 0.00565386624040257 1 1 1 1.63346309989528 Sc:Vv 0.0730811458978741 0.0347632282206032 up 11217 M481T179 481.166820919209 481.166063934226 481.168000181275 179.035 174.662 185.678 13 13 174297 10067.3619571262 15325.7834178004 12312.2081886292 9472.26635742188 6562.65039456275 9352.76797575109 130077.365878788 138589.1947 125464.475761414 138220.32 126745.360870361 111806.858823529 125304.485712512 137568.263076923 15432.9003483699 7575.0573888889 43478.7355041504 20427.580952381 3122.64872101815 22645.2929032258 193665.704761905 173677.4 184420.154133334 145577.094242424 923707.001999999 318995.428666667 107 10 400 TRUE TRUE 0 0 1 0 - - - - - - 3 (E)-1-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetohydroximate;eugenol O-β-D-xylopyranosyl-(1->6)-O-β-D-glucopyranoside;N-monoacetylchitobiose 6'-phosphate CPD-12387;CPD-14737;CPD0-2501 5 Blestriarene;Bruceine;Isobrucein;Paeoniflorin;Albiflorin C10248;C08751;C08770;C09959;C17457
M481T204 79.8078219346784 3.61398279883867e-08 0.00216450216450216 3.69474745790837e-06 0.00565386624040257 1 1 1 1.97215411069997 Sc:Vv 0.167283195967326 7.08066688206354e-09 up 11214 M481T204 481.167263631424 481.164405929359 481.167798356187 204.045 196.144 213.279 27 24 569238 22124.858597819 49730.0145 14103.0840668855 28762.5166666666 14229.23372 27129.247826087 2707386.86769231 2135626.92333333 1762848.375 1902607.39265385 1861562.78196428 2043881.45076923 2522485.77857143 1597381.48176923 42207.4985882352 36063.064074074 161563.181538462 30433.0992307693 8086.10185185185 67999.6653846154 3741816.11890625 1504518.9125 3145271.67618181 2570084.15172414 4479573.4068 3491401.1282353 [971][M]+ [M+Na]+ 458.178 40 21 1281 TRUE FALSE 0 0 1 0 - - - - - - 3 (E)-1-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetohydroximate;eugenol O-β-D-xylopyranosyl-(1->6)-O-β-D-glucopyranoside;N-monoacetylchitobiose 6'-phosphate CPD-12387;CPD-14737;CPD0-2501 5 Blestriarene;Bruceine;Isobrucein;Paeoniflorin;Albiflorin C10248;C08751;C08770;C09959;C17457
M481T316_2 22.9360231627923 0.000357081944777341 0.00216450216450216 0.00151069176853084 0.00565386624040257 1 1 1 1.59393550910542 Sc:Vv 0.254378204489361 0.0807216556196292 up 11211 M481T316_2 481.136484232881 481.130897544243 481.143977504538 315.9925 308.448 324.125 20 19 169320 35206.2721739131 12087.2327586207 20410.6486363636 10594.6405714285 11576.2619999999 11853.6494999999 276596.220599999 342058.960473685 252279.764578948 246774.431060606 189311.630624999 250191.669 238944.121363636 119929.728045455 21922.1427837171 11876.764 19953.9571886565 18702.9590486225 16951.7632941176 20810.915027027 1106711.57333333 750633.194 285412.643458316 50348.9814368354 437995.878662109 204252.537158203 [969][M]+ [M+3Na-2H]+ 414.177 [M+2Na-H]+ 436.16 36 12 559 TRUE FALSE 0 0 1 0 - - - - - - 1 7-(methylthio)heptyl glucosinolate CPDQT-296 2 Cefepime;7-Methylthioheptyl C08111;C17252
M481T33 18.1188355979961 7.63942303484989e-06 0.00216450216450216 0.000104926047454124 0.00565386624040257 1 1 1 1.73614355850246 Sc:Vv 0.196885703398668 1.99830164901299e-08 up 11225 M481T33 481.293928576907 481.288988830027 481.300717874147 32.7635 31.025 55.613 18 16 19910 1013.86575698853 1432.06757698059 1238.87250916163 1352.21733601888 2179.61486122825 1834.00830014547 8452.81611111111 8618.21538461539 9253.7372 6918.0969375 6588.84626666667 5786.222 5897.964375 9363.7876 845 2929.53503990173 2065.36663722992 1347.684 3690.60166740417 1268.05804888407 44518.642 59427.7518823529 44769.87 13926.6346153846 27719.6749285714 47155.0025 [M+H]+ 480.285 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M481T342 0.182072787408523 0.000230626325755128 0.00432900432900433 0.00109025883068076 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.23359193106339 Sc:Vv 0.161429322679868 0.0989830247895639 down 11202 M481T342 480.891665065471 480.889387686438 480.895458989383 341.8805 339.987 344.947 16 16 1710 7274.10937500002 1232.73772727272 1676.71666666667 3154.84754237288 3620.35454545456 3498.45428571429 2137.42992857143 1833.69960000001 2648.32218181818 2437.80786568778 2317.54786376953 2846.81249999998 2756.31818181817 2825.14449999999 3315.96 3652.71214285713 5770.25218750001 1264.0052 506.439809945913 3721.64000000001 730.194345327524 614.026756286621 563.352975027902 2114.80304424579 586.192598978678 549.842468261719 [M+H]+ 479.89 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M481T37 12.0469402306232 4.66387577708446e-06 0.00216450216450216 7.7229841565045e-05 0.00565386624040257 1 1 1 1.61454810725229 Sc:Vv 0.1090237031324 0.1038595462722 up 11221 M481T37 481.220439366345 481.213356354491 481.221751476044 36.898 25.597 40.147 15 15 13670 2865.53851737976 1021.34902981349 3990.56888156467 3690.00441741943 2798.4604978976 4748.13176429749 14980.48 11443.0383529412 14193.8576511628 15213.0644285714 14539.8643478261 16176.183625 13330.7146097561 15107.6301515152 1218.57504545455 12167.0694693785 4731.94411468506 3309.90765220642 4112.03418365479 4805.35241699219 50789.2342857143 43987.5333333333 48324.49088 33594.2786842105 74684.9761186441 62329.4354666667 [963][M+2]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 PD;Hellebrigenin;Fumagillin;Cinobufotalin C15552;C08867;C09668;C16932
M481T379 10.3366633453159 0.000806613277164113 0.00216450216450216 0.00281071496728467 0.00565386624040257 1 1 1 1.47157128351857 Sc:Vv 0.237879380404997 0.0835721411004707 up 11220 M481T379 481.202716509415 481.20040027903 481.205453720884 378.839 374.891 396.249 25 24 13670 7613.27142857144 9536.79413793101 12991.7554347826 10257.607033178 11299.065118087 7890.4036923077 32223.4238421053 45209.9834074075 40683.0011538461 61794.3333333333 61022.2487272727 57296.25 58926.1455769231 64754.9528437499 23741.6573191489 9106.71665625 20506.869 20510.3790188679 13813.4418 23915.5365217391 64717.035516129 113116.704444444 215762.556061224 29353.872 165312.509387755 176220.17126506 [974][M]+ 3 8 46 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Acevaltrate;Cinobufagin C16752;C16931
M481T413 4.32423509085745 0.00635941864462861 0.00432900432900433 0.014329418343908 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.14671174869563 Sc:Vv 0.140725256115813 0.12348507904743 up 11212 M481T413 481.151194019101 481.147004475588 481.152958650788 413.143 404.775 414.784 18 17 38461 21477.2347019741 43318.3323308771 31110.4538468071 3904.03999999998 20401.3486744274 5045.63111111112 61232.3955555555 65086.5521764708 79641.1914999998 69598.7405882355 84981.88 78897.4047826087 69679.5159999999 85287.9866666667 17665.7791193182 13607.2240905762 26522.4495703125 25527.8750610352 3710.556 23665.4981371009 223521.072857143 181415.74932 120110.35 49815.916 106652.618625 139311.8775 [970][M]+ [M+Na]+ 458.162 55 13 127 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Lusitanicoside C10474
M481T423 0.0852180682129254 0.000363220270500094 0.00216450216450216 0.00153005400224637 0.00565386624040257 1 1 1 1.54409394606235 Sc:Vv 0.199316092475034 0.0945466621502105 down 11216 M481T423 481.171968678492 481.164169216789 481.173909998059 423.155 403.454 431.035 25 22 25593 74886.0894999998 143327.75695 148355.296434783 31110.38 31778.7347368421 34801.7796 23069.0191333334 23015.01125 14550.6393529412 19127.9145000001 17560.8076666667 22890.2567047119 25673.758 26993.6012695312 49879.3810789474 22826.0937 28400.9447368421 60638.9399999999 16731.4863157894 35410.5599999999 10991.2588907878 14325.5009388643 13816.3376249999 2544.58711111113 17581.3403333333 14516.2352941177 [973][M]+ [M+2Na-H]+ 436.202 [M+K]+ 442.21 81 13 92 TRUE FALSE 0 0 1 0 - - - - - - 1 eugenol O-β-D-xylopyranosyl-(1->6)-O-β-D-glucopyranoside CPD-14737 4 Bruceine;Isobrucein;Paeoniflorin;Albiflorin C08751;C08770;C09959;C17457
M481T43 0.228305585087694 0.000128941329773968 0.00216450216450216 0.000713270855693384 0.00565386624040257 1 1 1 1.07579623080191 Sc:Vv 0.141763980404273 0.0398137459092282 down 11223 M481T43 481.26098567852 481.259178253751 481.263432909723 42.704 40.402 56.4 28 26 123596 225585.081 128277.5992 217881.671333333 108133.252714286 157904.567368421 83851.6125 281663.75 213018.534588235 203158.4 188263.032 196168.550666667 197469.76375 203425.98 166422.178956522 336618.792631579 370607.25 150929.5072 84395.1077777778 283068.485714286 156669.5 56306.4802222222 46254.0037857143 39775.1391304348 49136.5395 35702.30235 44187.6552 [975][M]+ [M+Na]+ 458.272 77 21 269 TRUE FALSE 0 0 1 0 - - - - - - 1 L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine CPD0-1082 0 - -
M482T204 90.7852230830341 3.25266082797934e-08 0.00216450216450216 3.51681584135433e-06 0.00565386624040257 1 1 1 2.0845846243665 Sc:Vv 0.17029004936455 9.16811990444093e-09 up 11235 M482T204 482.170605490797 482.169644184135 482.171677358207 204.238 196.144 213.279 26 23 126645 10121.1309935471 13698.7581818182 5268.13316910355 9070.11566666667 3586.04095238095 5968.2 622268.599384615 511756.823333334 415045.583333333 440693.364692308 460293.578642857 493370.003076923 338677.081562501 390564.220846154 18017.6625806452 9317.52484615384 42038.5912222222 8167.88911111111 2682.07721328735 19286.4760869565 858953.514444444 363303.408750001 821477.022260869 354757.233333333 890821.535999999 795345.811764707 [971][M+1]+ 40 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 p-nitrophenyl-β-D-cellobioside CPD-13199 1 Z-Tyr-Leu-NHOH C02203
M482T315_1 615.913085469853 0.00103508053406314 0.00216450216450216 0.00340162640530599 0.00565386624040257 1 1 1 2.22873614298212 Sc:Vv 0.971291986595389 5.0096150664648e-07 up 11230 M482T315_1 482.089405548547 482.083204269838 482.096770596885 314.968 297.309 320.054 15 13 41873 5291.13095238095 19606.3167480469 6543.29363636364 7959.37549999998 8687.77125000003 18271.7256445312 11730.1822978724 9636.02191666668 16285.3552542373 8969.73684210526 57567.0854515663 74009.504375 3027.59615384615 33630.7823327637 22289.4208813477 21592.6156158447 7240.88070588238 18380.8822428385 19626.9064648946 19762.5875549316 291669.070056152 123358.104013672 44212.6894696554 8044.96445454546 8700.05994545455 8938.27692307693 [M+K]+ 443.117 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M482T315_2 7.0914970013413 0.000858045136489878 0.00216450216450216 0.00295058106747923 0.00565386624040257 1 1 1 1.34218995393748 Sc:Vv 0.233534083923707 0.12815745376666 up 11233 M482T315_2 482.143843355758 482.13884263139 482.149573219869 314.6485 295.061 319.64 14 14 41873 23192.4662236753 17673.3890741522 19177.1477704729 19101.2122879028 16503.0281066895 4025.76750000001 64449.3968999998 91886.6676923076 61415.9688947371 61452.4765263158 56869.2134999998 67116.2499 61328.5806818182 35092.6768499999 21449.165427468 21504.0154890581 33006.5719007409 18624.3253173828 18503.2955377752 17529.6472380265 262577.6725 185839.587142857 71720.7884210527 25382.0019545782 128328.026444445 90819.0973809525 [969][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M482T32 23.3147661027042 6.1897550866439e-06 0.00216450216450216 9.2001201711343e-05 0.00565386624040257 1 1 1 1.86548484384405 Sc:Vv 0.217749398249777 3.03537694923622e-08 up 11243 M482T32 482.296048519666 482.294357220653 482.299327949879 32.372 31.025 35.645 14 14 8168 1239.35466893514 750.275273323059 1013.64617023468 924.626321411133 1266.59273529053 534.931196594238 3900.037125 3321.084 4158.74615384615 3127.66222222222 3475.93 4186.59255555556 2000.8852 4209.16875 1191.31039151278 1688.88110160828 974.590900611877 1070.28787555695 1070.33374099731 888.371586799622 17036.1037058824 20474.4 19414.5255714286 5582.07111111111 10073.3976 16820.237 [M+H]+ 481.29 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M482T33 3.82056045301781 0.00260271432284163 0.00432900432900433 0.00700552021374749 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.03269058638895 Sc:Vv 0.131697797487592 0.0930813967836441 up 11245 M482T33 482.403765365168 482.400791844637 482.405894505327 32.654 31.025 35.97 26 26 36005 1975.91 12406.8444444444 3100.97833333333 5977.53000000001 6553.224 7043.44565217391 9317.96192307693 9373.62505882353 7222.68133333333 8223.59999999999 6641.35142857143 8871.90779166667 8941.6875 9889.57999999999 43939.0776 48825.597375 15181.40875 20612.3378709677 25904.994375 6160.293625 16376.5328571429 39565.3506363636 60282.1374782609 39968.8353333333 33686.8223076923 35768.5938947368 [977][M]+ [M+2Na-H]+ 437.437 2 1 80 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M482T480 0.0899762743879126 7.59099234855982e-05 0.00216450216450216 0.000483725187219609 0.00565386624040257 1 1 1 1.55706267530864 Sc:Vv 0.420648181780487 0.0851546526671554 down 11232 M482T480 482.142271012804 482.139091902687 482.146839483875 479.629 475.403 488.8 19 19 8409 29649.7136842105 5089.66294117648 13432.80375 7938.6944 11730.488 28011.3368421053 6432.99887999999 4640.88694545201 2404.99455555555 2378.23566666667 2834.6857142857 2424.28865509033 3235.23562476749 5591.46333333334 2652.24416666666 2717.151 2587.71284210526 4682.895 1830.0059090909 5091.28000749861 3746.31375 4571.36190476191 2406.39279785156 3499.30685763889 2216.64554901123 1362.44727272727 120 3 86 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Talampicillin C11751
M483T193 0.0702355710889992 9.29082820100562e-05 0.00216450216450216 0.000562183567468982 0.00565386624040257 1 1 1 1.42148272058124 Sc:Vv 0.257897570460711 0.0363649691558413 down 11254 M483T193 483.146571190056 483.145373538805 483.147538916838 193.4245 188.864 196.856 18 18 24928 71778.2462222221 67216.05848 34431.04 16755.55 33216.402 16051.5095833333 88071.6332307693 61502.3070967742 44247.4622383118 49066.3668076924 43885.2766153846 56320.9974782608 56027.8666666666 39649.8124809265 135432.128846154 135795.635583333 129779.814272727 140747.1455 15251.4146296296 71032.4280769231 2951.72237078349 4329.83178583781 3865.72011481391 4770.08576826616 2816.18717487042 3583.00298538208 [982][M]+ [M+Na]+ 460.157 76 14 133 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Catalposide;Clindamycin;Paeonolide C09775;C13684;C10715
M483T205 16.8089836407874 2.10884142422387e-07 0.00216450216450216 1.03739115584101e-05 0.00565386624040257 1 1 1 1.6080695065154 Sc:Vv 0.182204010351686 3.06114278525905e-09 up 11259 M483T205 483.173523407299 483.171745401465 483.183442538612 205.1335 198.784 214.271 26 21 36682 5962.37653303146 8100.08383720152 8620.2973815918 6728.3446375529 5977.99595466027 6583.18394117647 149721.0017 111837.687769231 93847.2546206897 95199.1375384615 95917.0594642856 104271.228461538 134277.690142857 89398.4853461538 6451.67064705881 8040.341875 20336.7298181818 7619.08857142857 10117.989115942 33526.893 200085.688421053 133316.275714286 156458.602181818 133255.576666667 282542.828 175893.043333334 [971][M+2]+ 40 6 31 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M483T313 3.53325889237039 0.00790221075884414 0.00865800865800866 0.0171161186241213 0.0176845392272772 0.944444444444444 0.75 1 1.02293374351032 Sc:Vv 0.520881511515541 0.187682977974037 up 11250 M483T313 483.095577912013 483.087406191392 483.102226092625 312.929 302.204 322.787 21 20 17565 15676.688 7434.3411111111 51077.0069824219 7625.58911764706 15587.2970689655 7267.85117647058 23584.5738947368 31465.3048421052 16776.844 18630.2541176471 18825.7168421053 48999.3704071045 21481.0083333334 7936.34699999999 20808.6251525879 15331.6980555555 6939.98000000003 10543.4450869565 11048.1528 7907.56210526315 74895.5049705505 16256.097 37588.1289367676 42721.9063157893 54668.938835144 11281.6656 [M+2K-H]+ 406.179 36 5 107 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Mammeisin C09275
M483T33 5.00419454656412 1.04568242110297e-05 0.00216450216450216 0.00012779717489509 0.00565386624040257 1 1 1 1.26941639635276 Sc:Vv 0.253293796634592 0.170905432302539 up 11265 M483T33 483.307234598509 483.297920465324 483.311663198199 33.4025 30.532 42.03 20 18 5468 1326.94302333485 1160.71654616462 1406.464 1623.24933433533 1016.59879345364 1495.74 2663.492 3306.75 1746.14314285714 2415.99818181818 2814.264 3177.27 3246.06666666667 4148.74352645874 1071.20357142857 1857.05 2155.18198013306 1569.36663157895 3804.9057220459 1436.20523071289 15798.443 14859.8874666667 13087.9427272727 8344.2544 6441.25882352941 12274.2960833333 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M483T339 3.50050631795265 6.33598074381073e-05 0.00216450216450216 0.000429102106019486 0.00565386624040257 1 1 1 1.06642903066188 Sc:Vv 0.327026685956196 0.193119646681112 up 11246 M483T339 482.803523336515 482.799719701215 482.808748634278 339.439 326.731 344.353 13 13 2030 1389.38678158031 711.038665771484 948.02688 1348.14857142857 1116.70588235294 532.379545323989 1814.01663157895 1117.143 1471.76704101562 1626.61436060855 1204.63779489618 1143.983 596.995000000001 773.333599999995 577.920000000005 476.362132352941 701.535454245175 896.46338967716 1095.48177921071 1202.74276733398 2919.18899999998 2210.41971428572 2153.10857142857 3225.21961466471 3632.02124999997 3130.55166666666 [M+K]+ 443.841 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M483T36 11.5809054848067 0.00043598642148587 0.00216450216450216 0.00174825796637428 0.00565386624040257 1 1 1 1.53578923257349 Sc:Vv 0.121151206810887 0.0401502535110927 up 11262 M483T36 483.199652045856 483.197098962768 483.20191297095 35.7865 29.441 54.611 20 17 20287 4127.82756256103 431.891582670666 5448.01810257523 2586.98614374797 1615.65289173956 5121.83553604126 13793.12 16453.2250714286 16973.7947931034 15813.494775 17545.5663157895 15924.8839 17673.1941153846 19714.6888461538 4862.32685036495 2552.46333333333 3224.51369565217 3716.58533683777 1234.45266666667 7113.57710207426 25641.3315 23441.28 74929.897875 23581.9644375 99279.1036363637 72383.47584 [M-2H+3K]+ 368.322 [M+2K-H]+ 406.278 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M483T386 8.50673096587359 0.000956508612630058 0.00216450216450216 0.00320207054632449 0.00565386624040257 1 1 1 1.212022062321 Sc:Vv 0.0791168042517795 0.0630378605354353 up 11257 M483T386 483.166710485116 483.164546729093 483.168350318888 386.273 383.292 394.406 13 13 41294 7123.15641874425 7464.93268143503 7627.5278802169 8199.0036908318 5078.37364705404 1063.21259999999 84280.3577000001 85651.0773508172 87591.3190526314 80159.2802000003 77981.4741052632 70053.0700000002 89422.8210526317 86361.2259999999 6781.15618896484 5161.73875000001 6251.56513528263 5915.90112304688 7292.70395202637 4490.52248975966 72365.2349999998 58223.2560000001 22124.0837186926 180566.836 24262.1931610107 88397.8488787879 [M+H-2H2O]+ 518.181 73 9 101 TRUE FALSE 0 0 1 0 - - - - - - 1 ciceritol CPD-8049 3 Phellamurin;Simplexoside;Rubratoxin C09808;C10885;C16767
M483T390 0.0502721556758867 1.8243773702364e-05 0.00216450216450216 0.000183573076168702 0.00565386624040257 1 1 1 1.76586001013757 Sc:Vv 0.0849612886099427 0.0848528247331355 down 11252 M483T390 483.110225794355 483.107946789053 483.111381273478 389.723 372.307 393.288 22 21 114763 723553.094249999 277903.99 432463.396666668 101622.954782609 196465.488 419813.122500001 161455.518555556 122378.068421053 126199.822 124313.2 128314.720875 128863.245789474 137151.420766195 133369.757894737 300682.382 164529.404736842 200828.7897 191987.368421053 73230.5770999998 223482.788 39754.277828441 16259.2850526316 20015.6766536937 32517.5299999999 14245.9783333333 21823.4359830969 [980][M]+ [M+K]+ 444.147 95 15 132 TRUE FALSE 0 0 1 0 - - - - - - 1 6-methylsulfinylhexyl glucosinolate CPDQT-288 0 - -
M483T403 0.185085255590891 0.000203856068761367 0.00216450216450216 0.000995555695951609 0.00565386624040257 1 1 1 1.2668431946172 Sc:Vv 0.0542477198336142 0.0534904726297604 down 11251 M483T403 483.109972237085 483.108977594057 483.111299499086 402.506 397.458 409.207 26 25 59515 417054.099958801 195965.014 347577.573 88592.7810000002 154162.61875 226046.853888888 189108.996363636 164806.962666666 163905.770954545 152399.209909091 164313.741739131 172826.016296296 165123.525 167501.41047619 204658.0975 199118.72 225124.48 163965.504761905 56466.693 185777.628421053 50532.152 24688.4234666666 80596.9066666667 63077.5485 49883.5631999999 75757.3702702702 [979][M]+ [M+K]+ 444.147 98 12 124 TRUE TRUE 0 0 1 0 - - - - - - 1 6-methylsulfinylhexyl glucosinolate CPDQT-288 0 - -
M483T428 12.2770615986171 9.94408509138756e-09 0.00216450216450216 2.01573462792144e-06 0.00565386624040257 1 1 1 1.58334783635124 Sc:Vv 0.182036551119073 1.00576042897306e-08 up 11253 M483T428 483.147210372211 483.145906519393 483.148830109859 427.7995 425.458 429.228 24 24 64991 18704.1757894737 15187.0425 18100.5852857142 12743.142 11905.2076470588 19504 59973.494153846 87815.7439575195 98617.330039978 79931.733333333 77819.5025000002 70238.8799999999 58459.508625 80550.234375 13484.5292631579 8821.57090909093 17460.3392857143 10669.4164666667 7553.56505555554 9075.78399999997 155716.5691875 278071.169999999 233844.546789474 160307.91 252743.660526315 228992.386611111 [981][M]+ [M+K]+ 444.189 108 11 107 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Catalposide;Clindamycin;Paeonolide C09775;C13684;C10715
M483T446 4.05074217977631 0.0021934871675324 0.00432900432900433 0.0061391962299753 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.01177966317288 Sc:Vv 0.134264451486127 0.0171004929702908 up 11261 M483T446 483.187846696055 483.18378097829 483.191693075217 446.351 445.334 464.859 17 16 5468 3002.80385437012 6388.42400000001 3743.26894117646 3846.58996582031 1866.48666666667 2287.91860319439 6119.14222222219 6995.49526672363 7788.56547368421 6955.493625 6533.23433333335 5648.91643750002 7499.08868 8136.59075285259 3185.44806871916 2517.98142835829 4364.19462585449 959.773454545459 2396.29064941406 3350.54918077257 29608.1612307692 27758.5013333333 12597.0268181818 61874.5390499999 15948.5886101695 11931.4547368421 28 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Lincomycin;Dimetacrine;Bacampicillin C14002;C12959;C08122
M484T206 9.08558381668134 1.71579891843054e-06 0.00216450216450216 4.06485356237047e-05 0.00565386624040257 1 1 1 1.45290225485081 Sc:Vv 0.156399635411084 0.148723561759618 up 11279 M484T206 484.176777481376 484.175205112797 484.188099744368 206.027 196.864 213.581 15 14 5810 4483.36112976074 3598.70121348988 3753.44525737147 3220.50175180743 2179.80465480259 3294.05366305647 30898.7535483871 23105.2056451613 21672.0834324324 20531.0816666667 23721.266516129 22849.0655517578 26918.6097741896 17561.2767791748 4118.28249999999 2608.93989473684 5403.7025 12159.6394893617 2064.60286331177 9214.57399999999 26577.4558333333 24458.4764456913 52398.1339201927 32836.3456521739 50643.532 32473.7477777778 145 1 17 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Agnuside C09765
M484T377 0.128933263879861 9.33139147830646e-08 0.00216450216450216 6.44012071089285e-06 0.00565386624040257 1 1 1 1.48959888254267 Sc:Vv 0.0733452973286947 0.0733743143760548 down 11271 M484T377 484.10663111887 484.105840787048 484.108993323802 376.576 366.149 378.767 20 20 22002 84769.2685000001 72610.835 66336.5699999999 38713.8477777779 67912.6875 62703.0900000001 32069.9065263158 24713.9365555555 26461.9425 27909.4764879015 25513.2725901884 27701.9999999999 27203.1564705883 27283.9831966824 46309.5199000002 20887.8190837659 43205.8612 70579.9215 45928.3770000001 45028.7516 9653.68950000002 17923.7625901964 10896.1573706733 8519.39499999998 10877.2322727273 9469.78559999999 [984][M]+ 3 11 41 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Karakin C08495
M484T403 0.185503926308151 0.000299971880772693 0.00216450216450216 0.00132187758704818 0.00565386624040257 1 1 1 1.31367677451802 Sc:Vv 0.095591537857242 0.0507199984264435 down 11272 M484T403 484.112557535006 484.10952334652 484.113725498256 402.644 401.549 409.839 19 19 12279 97716.8445 50232.1636842105 69964.8504761903 25964.7666666667 37586.7387 53613.3727777777 45191.1196800001 39729.456 42124.4547272727 37396.8081752232 35874.3652130127 40685.3732009161 41929.0731034484 47012.6057692307 46474.3129411765 38497.01171875 58219.7285185185 42662.9333333332 18804.8398490574 41867.0718106357 4596.3418181818 15967.8701766165 24454.8623076923 15999.1768421053 13293.0999473684 18358.7572413793 [979][M+1]+ 98 14 44 TRUE TRUE 0 0 1 0 - - - - - - 1 deacetylmycothiol CPD1G-120 0 - -
M484T414 8.01781417574792 0.00553578221067752 0.00216450216450216 0.0127684527075774 0.00565386624040257 1 1 1 1.16995326959956 Sc:Vv 0.16396169604958 0.163000580002765 up 11277 M484T414 484.170665381178 484.16896324392 484.171908641207 414.46 409.994 424.478 15 15 13328 4748.67168357156 4672.50250000002 5166.44025490501 5340.29883343241 4562.78262606534 4475.21615733271 31359.7844444445 25206.0365 40567.8164705883 28360.42885 35491.8252631579 28767.0831818182 36934.563 32261.3066666666 4796.92765669389 5441.76154436384 7177.16403808594 2952.40202530571 2264.29943582286 4687.53631036932 81612.965368421 59732.3142631578 8528.36746666663 93030.4057142856 15674.7541666667 75301.1117605634 55 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M484T428 4.88499710455553 2.90127440852177e-07 0.00216450216450216 1.21388908259752e-05 0.00565386624040257 1 1 1 1.17709261066839 Sc:Vv 0.195601373116657 0.0725802525789367 up 11276 M484T428 484.149939962228 484.146880046025 484.153462236315 427.78 425.458 429.228 20 20 15322 8034.38787878787 6474.94786956522 5103.57188235292 4093.30626315789 5356.59799999999 7309.35385714286 14650.7478 17696.7397647059 26697.5307210286 20496.7125333333 19788.3280000001 18884.19 24504.5632755055 21587.4613333333 3793.41666666668 5735.88315836589 6479.55 5684.16784375001 3778.88599435907 3509.41458823529 42130.0617500002 55426.9553571427 57343.4271666668 39267.7261962891 54246.8088235292 59802.0596408844 [981][M+1]+ 108 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tridihexethyl C07862
M484T509 20.114688347428 4.36649954255553e-06 0.00216450216450216 7.36541393426475e-05 0.00565386624040257 1 1 1 1.84249776878166 Sc:Vv 0.428708722792416 0.254051287771394 up 11267 M484T509 483.91188413259 483.908244129177 483.917082295696 508.722 503.22 512.649 13 13 3108 1150.23498196072 416.675720214844 618.955885453658 318.112941741943 735.375074386597 212.202713012695 3421.46812500001 9100.99937500006 9118.24666666665 5107.41411764708 9309.55249999998 4449.13622222224 3645.99123076922 9937.41374999994 895.352707635789 1371.27783203125 1134.04418436686 1244.27279324002 1081.88076019287 1053.57853234333 3848.0962 14430.3671842105 12713.348 11256.2725714286 20216.3937931034 23206.0011874999 [M+Na]+ 460.928 90 1 56 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M485T208 0.0456788841158524 3.96394171767476e-05 0.00216450216450216 0.000316817925208793 0.00565386624040257 1 1 1 1.61464676165191 Sc:Vv 0.432710372024075 0.08431685787104 down 11293 M485T208 485.104686913285 485.103782490557 485.105702411924 207.7215 202.354 224.654 22 20 40232 162716.625 260749.44 113543.424761905 59506.0171428571 54647.3828571429 80151.4160952381 21715.28625 125774.791272727 130852.11147619 150894.313636364 155379.667758621 139659.089142857 107170.102608696 218160.779478261 185343.425818182 105677.633181818 262092.771875 51353.7545454545 12408.5925 53271.244 4631.03847802204 6205.55962408157 6044.05360346255 9817.92764129639 6912.31236775716 7782.97333490281 [986][M]+ [M+K]+ 446.142 118 20 66 TRUE FALSE 0 0 1 0 - - - - - - 1 kaempferide 3-O-glucoside CPD-14961 5 Isoscoparine;6-Methoxyluteolin;Swertiajaponin;Tectoridin;Homoplantaginin C05990;C10104;C10187;C10533;C17762
M485T257 8.37248161044728 0.00210914558813927 0.00865800865800866 0.00595657570976542 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.29348030359863 Sc:Vv 0.450975887495213 1.8321835306675e-08 up 11299 M485T257 485.140043239214 485.133489615312 485.141913930209 257.48 241.666 261.97 31 25 71616 3885.14999999999 24454.3466666667 39708.6765000001 34364.652631579 13860.9653809524 4843.17009090911 32021.39975 70447.2432272727 76406.9565714285 86171.2218499999 110498.914444444 71510.499047619 60854.4599999999 151289.197142857 8309.74666666666 14714.6702816612 8034.15642857143 27395.8075 4074.03207692309 17710.0385853658 94801.0200000001 395799.354666667 24608.6016 136198.10825 132359.24173913 153743.730684211 [987][M]+ [M+H-H20]+ 502.139 63 14 104 TRUE FALSE 0 0 1 0 - - - - - - 1 3-(O-β-glucosyl)-2-oxindole-3-acetyl-asp 3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- 0 - -
M485T301 7.05303918759128 0.00330277776942707 0.00216450216450216 0.00843047291253887 0.00565386624040257 1 1 1 1.16989087172933 Sc:Vv 0.0743344814112183 0.042788940969051 up 11301 M485T301 485.160873535194 485.149893711035 485.162629624846 301.152 297.998 306.067 15 15 70406 16781.3610076904 25492.4446153845 29821.9305238095 12997.596 10640.9173148019 11321.3959766735 55127.5305428571 53867.2145925926 43639.299111111 51063.8 49206.6123636363 46724.9055 45202.36 51173.4289999999 7261.79033551897 9063.40377807617 10931.8823269931 6846.32180786133 9664.71062469482 11252.4590250651 295164.013322581 341896.3455 40997.5915374756 162909.539666667 41486.7703690962 110903.731052632 [988][M]+ [M+Na]+ 462.172 17 4 415 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Yangambin;Estrone C10894;C11133
M485T34 709.115103526303 3.82466475782605e-07 0.00216450216450216 1.45522924135149e-05 0.00565386624040257 1 1 1 2.52779424427371 Sc:Vv 0.0770695164168159 0.0406150588351149 up 11305 M485T34 485.215528280391 485.21454051038 485.217455014205 33.555 32.254 36.315 14 14 363524 408.32557728416 363.100980122884 1233.44697735526 765.456328582764 322.00717223318 472.933679881849 150843.93325 146683.360842105 163486.680368421 149067.52 147457.572266667 167652.2078125 170987.035304348 165695.952941176 3873.6359799703 1666.65451526642 2369.74983854294 1555.82872136434 1180.24800109863 1736.26512546539 500341.414611111 391165.581657143 682960.2552 86459.764 1045270.49883333 788308.549578947 [989][M]+ [M+CH3COO+2H]+ 424.189 34 11 1378 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Hydrocortisone;Hydrocortisone C08178;C12888
M485T407 0.0362673445737833 3.2842526784994e-05 0.00216450216450216 0.000277591364062671 0.00565386624040257 1 1 1 1.8512419387738 Sc:Vv 0.817563552664895 0.21242922444312 down 11289 M485T407 484.957162129349 484.9550176379 484.962884216099 406.761 404.816 409.557 16 16 5810 5476.275 5009.92000000002 1485.25 9776.00714285715 10673.3892307692 17254.2461538461 2980.24866666669 2210.95411682129 3559.89695994059 1542.16399999999 2026.39658702504 4754.204 10595.415 1721.04249220628 22226.0426666668 8428.41 6465.73571428571 10685.1642857143 18501.6975 8445.5863636364 978.939749977805 1255.9275373979 956.548645019531 988.213067190988 227.365951538086 460.92500443892 16 1 68 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M485T414 4.52204850943894 0.003923591967731 0.00216450216450216 0.00969314367821252 0.00565386624040257 1 1 1 1.15056487486661 Sc:Vv 0.15581220643478 0.083714854650362 up 11285 M485T414 484.685175703689 484.683933480276 484.688851411153 413.524 409.129 414.46 13 13 3076 176.591598510742 0 0 0 0 0 4171.76538461539 4219.94584615385 5890.49353846157 5193.51100000001 4244.09999999997 4191.99999999998 4918.70192307692 5496.54300000003 215.687805175781 0 0 0 0 0 9575.415625 9503.32000000002 8223.48000000002 7610.87417166574 9470.04666666668 6181.31250000003 55 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M485T419_1 23.1212612273307 0.000181756707003814 0.00216450216450216 0.000912041657807871 0.00565386624040257 1 1 1 1.55316918269173 Sc:Vv 0.0618664602713904 0.0583068832345865 up 11297 M485T419_1 485.125241308687 485.123469786466 485.129277166858 419.395 406.925 423.032 21 19 155488 16428.8221102628 16262.644620149 7493.32458333331 10069.5372352941 9599.81000000003 11997.2083740234 149279.437954545 142996.819333333 142496.553318182 163234.6908 145670.529333333 145703.992761905 140408.024842105 155993.612384616 4885.48375000001 7248.88559570313 9859.52774047852 9267.39970066236 4016.90545388927 10604.1336296296 584492.570476192 714163.268571427 100318.030235294 564635.452173915 89632.851 263725.781900001 [M+K]+ 446.162 121 8 67 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M485T509_1 6.03411339929955 4.39866115680612e-05 0.00216450216450216 0.000335594154578647 0.00565386624040257 1 1 1 1.04733676718084 Sc:Vv 0.675048282571238 1.21178960230558e-08 up 11286 M485T509_1 484.913145932501 484.908775221978 484.91694815272 509.296 500.106 514.467 22 21 26396 1947.78863525391 3460.46285714282 1522.73649999998 3782.057 2866.83199999999 3255.00999999995 127813.878545455 49855.562777778 37639.4679999998 34044.4225714283 30743.85 53236.6563529409 78131.4840000001 8729.10250000005 3136.84826965332 3991.20460779527 7376.79499999998 1238.83923339844 1128.93487930298 4821.27677777772 53272.0416 31412.9276 17107.9469999999 16727.4015789474 11915.5956190476 12695.15 [985][M]+ [M+K]+ 445.954 90 5 353 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M485T515 0.121003507116056 1.49330885659121e-05 0.00216450216450216 0.000162063958184485 0.00565386624040257 1 1 1 1.51762028920907 Sc:Vv 0.610569976705051 0.0416707708884322 down 11300 M485T515 485.152887336525 485.148758462315 485.15564518347 514.746 511.156 533.49 19 18 4101 28309.5780882353 19660.4275555556 8190.47887499998 34494.1001142857 29996.4707777778 30750.756923077 22856.6959047618 7184.25221052634 6651.91404347827 6754.38380952379 8238.56274414062 19935.1970789474 12354.3389375 4051.27943929036 13090.5843018868 19158.2330322581 15667.0087272727 11386.8751428572 12704.3053 19906.3228 2385.32837975543 2373.2261272928 1349.53965759277 2265.16676469283 1868.77714792887 1606.29982581505 [M+H]+ 484.139 6 5 155 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M486T258 4.0602697722003 0.0134455003821628 0.00432900432900433 0.0265946749651898 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.00122553338774 Sc:Vv 0.397312928273498 0.0635808604205045 up 11318 M486T258 486.144085825069 486.140230924201 486.150228421784 257.585 242.656 261.3 24 20 17672 6317.96092296782 6225.91789473684 13919.8727272727 9834.24500000003 2283.32166666665 19921.96660092 15083.2188571429 21177.1017391305 17825.5825454545 23981.20725 29597.2771714286 19121.7866666666 14649.8814 40054.7442857142 2497.05428571429 5858.11735454359 6361.40933074951 9413.27782352941 5481.30409088135 4486.50118750001 23727.4199999999 102495.617 10335.191625 32083.990909091 28114.4842105264 38061.9558823529 [987][M+1]+ 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M486T34 442.308678794624 1.70898995709989e-06 0.00216450216450216 4.06485356237047e-05 0.00565386624040257 1 1 1 2.41011676906871 Sc:Vv 0.079033712658608 0.0314216091554058 up 11322 M486T34 486.218581875719 486.214431154811 486.220695554988 33.642 32.254 41.458 15 15 120409 319.360667292277 206.111184937613 634.158767580986 304.888548374176 279.326943969727 160.017065429688 46131.2008571429 44575.6416 48089.988 45731.5480769231 49971.5447368421 51082.1192 53464.0242105263 51268.406 1161.40615940094 613.017182350159 544.623263716698 336.59448492527 1405.62175941467 928.112222222223 164670.8840625 119425.736125 231344.4515 26715.048 330929.1928125 270526.681 [989][M+1]+ 34 1 240 FALSE TRUE 0 0 1 0 - - - - - - 1 L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine CPD0-1082 1 Acriflavine C11273
M486T415 3.6017366550275 0.00137188950937235 0.00216450216450216 0.00424039172896275 0.00565386624040257 1 1 1 1.0732914856693 Sc:Vv 0.209334435433769 0.147542454095896 up 11326 M486T415 486.290578650073 486.285761892227 486.294889278863 415.0685 411.989 425.315 16 16 3417 2134.8572621065 1824.59809875488 2112.55156453451 1478.83120727539 1121.4225 1748.90848117405 5498.10507692307 4656.81999999998 3008.90558333335 4569.03692307691 4503.67636363637 3185.92 4649.93666666667 5542.68000000001 4814.52805263158 2483.87499999998 3200.32392578125 2166.79575602214 1136.13747829861 2903.81976138844 20268.684 14320.2163043478 4795.15849685669 11614.0854545455 6225.02189473684 8726.51555555556 14 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Gentamicin;Gentamicin;Gentamicin C02033;C17706;C21270
M486T422 7.26450053356965 0.000801349651271062 0.00216450216450216 0.00279734793645899 0.00565386624040257 1 1 1 1.13967572883714 Sc:Vv 0.0954310505322148 0.0879705052169308 up 11317 M486T422 486.128020275078 486.126834655094 486.12993581882 421.512 408.654 423.032 16 15 30397 10040.5680007935 8208.99986206055 7878.90981445313 9241.0294921875 6336.8183984375 6611.30401000977 30382.8775454545 35671.4090909091 32775.9291818182 35493.1417272728 30829.2727272727 32137.5025 39800.1467804878 31693.0861666667 4819.35990966797 4514.07184254039 4620.21603183089 926.865000000001 2813.22617868277 4972.22373962402 114234.926190477 136217.622857143 47726.4433333333 108652.244954546 19678.5094736842 67032.8674390244 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cyflumetofen C18517
M486T508 10.7152961746735 1.84709464242093e-05 0.00216450216450216 0.000185134626691755 0.00565386624040257 1 1 1 1.52822881671378 Sc:Vv 0.546189452089998 0.049841208859345 up 11311 M486T508 485.955273072332 485.946571299483 485.958637764045 507.663 486.639 512.856 16 15 3759 577.42138671875 643.384522871538 293.544000000001 1058.3976763557 254.024 468.914769789752 19568.549 9132.06025 5726.95338461537 7549.05000000003 6565.23999999999 6423.35031578945 5923.26899999999 5200.86864705884 2106.66653878348 1721.12510279605 3043.02586445056 247.079999999998 1440.97239774816 1599.10254702361 6816.36666666665 9439.21333333332 6049.60790476187 4145.99971226283 7205.49145 8144.75999999999 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M486T509 5.86304492522628 0.00115546774811101 0.00216450216450216 0.00370967621915378 0.00565386624040257 1 1 1 1.14719809517329 Sc:Vv 0.517053262752703 1.05678538462923e-08 up 11310 M486T509 485.915017952706 485.907738885206 485.920674710535 509.1305 504.935 513.487 14 14 3759 196.352806091309 856.050833129883 538.749910053454 1083.16420000001 634.609824044364 210.654680524554 19133.1099473686 8801.49481250006 6289.65257142855 7435.75947058827 7264.77764705881 9069.48787499996 11854.3125 2577.19150000001 906.583740234375 870.317459106445 2656.54383850098 966.632263183594 679.282873535156 826.360440340909 8122.06894736844 3903.80294117647 3550.10470588236 1704.89170485276 3614.7994 4126.01530434783 [985][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M487T252 3.59393422194934 0.00477899302618073 0.00432900432900433 0.0113486214952934 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.0937159792458 Sc:Vv 0.125439928485379 0.124092451210022 up 11346 M487T252 487.177376074668 487.175372768077 487.178840975713 252.402 239.611 254.53 27 24 63488 49279.5921891892 7437.57666666669 17729.7517647059 46982.3084615385 35229.3499999999 56710.7688648649 96427.8913000001 72365.8673684211 100385.6222 108777.034888889 88848.4157777778 83103.5672105262 91374.5024499998 85379.0460952381 32662.4575789473 39877.8889189189 69961.8317368419 48486.699 18024.5381481482 45082.656 270422.02525 226422.5535 115734.710952759 180582.532777777 133773.724476207 63255.9588000001 [991][M]+ [M+2K-H]+ 410.267 [M+CH3CN+Na]+ 423.164 [M+K]+ 448.219 52 14 129 TRUE FALSE 1 score{0.9995}adduct{(2M+H)+}name{Cytidine}labid{L0013} 1 score{0.9697}adduct{(2M+H)+}name{Cytidine}labid{L0013} 1 1 Cytidine HMDB00089 Nucleosides, nucleotides, and analogues C00475 65-46-3 6175 0 - - 0 - -
M487T34 78.2127771418673 7.0110301812679e-07 0.00216450216450216 2.18643718411583e-05 0.00565386624040257 1 1 1 2.09342814197148 Sc:Vv 0.106924603579108 0.0181863432977401 up 11354 M487T34 487.222474999955 487.220019926042 487.231536868187 33.555 27.88 43.308 18 16 19918 191.97141794058 834.195524215698 159.111061096191 376.295253460224 403.928777694702 206.088292635404 9707.43253846153 11896.3056 13097.5094 12430.4715 12969.3233333333 12674.1115384615 13304.8575263158 12637.485 1927.81661148071 275.252415583684 536.680176221407 299.25 1129.36207228441 3230.47935849057 36633.9857142857 29719.0304230769 45888.9 8673.63612499999 59790.3389230769 51329.652076923 [989][M+2]+ 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 16alpha,17alpha-Dihydroxyprogesterone C14674
M487T36 22.6369173902501 8.58179501189213e-06 0.00216450216450216 0.000113112291429166 0.00565386624040257 1 1 1 1.81873743457608 Sc:Vv 0.390418206717495 1.78608918071947e-08 up 11349 M487T36 487.194910756933 487.19032434069 487.201575980358 35.563 32.874 45.877 13 13 19255 3614 357.934059729943 2981.40875673294 1334.458125 1879.05931472778 2427.275 4629.73963636364 6594.48778947368 7010.93753125 5555.18333333333 6209.11928571429 11666.98025593 8779.14074074074 3163.7628 3469.32331309599 1329.59389190674 5275.72594884237 2350.15929921468 2978.18473924909 3401.7763671875 32606.7792778015 35085.118976593 57260.3815460205 9825.2755625 42270.3695652174 19190.24 60 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 linalyl 6-O-α-L-arabinopyranosyl- β-D-glucopyranoside;linalyl 6-O-β-D-xylopyranosyl-β-D-glucopyranoside;geranyl 6-O-β-D-xylopyranosyl-β-D-glucopyranoside;indole-3-yl-acetyl-myo-inositol L-arabinoside;N10-formyl-2,4-diaminodideazafolate CPD-14742;CPD-14732;CPD-14731;INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE;CPD0-1574 8 Rutaevin;Nafenopin;16-Glucuronide-estriol;16alpha,17beta-Estriol;16alpha,17beta-Estriol;Renillafoulin;Atractyloside;Indol-3-ylacetyl-myo-inositol C08779;C11608;C05504;C11288;C11346;C16859;C17858;C04611
M487T40 0.156526036208351 4.37732679942852e-05 0.00216450216450216 0.000335345250874353 0.00565386624040257 1 1 1 1.27354748171482 Sc:Vv 0.27644428392613 1.88758527165856e-08 down 11333 M487T40 487.012796971386 487.009574865075 487.016937899464 40.174 37.821 44.66 24 24 4756 3789.83 8431.76714285714 2943.85 7059 7099.531 8560.50000000001 4187.07333333333 3787.22428571429 2658.57714285714 2794.44 2385.67 1682.97721099854 3788.515 2417.14666666667 3218.5 725.774269104004 8293.04333333333 6784.7 2357.55 7634.02857142857 3533.212 3015.93 1927.84090909091 1702.89 3693.33333333333 2489.9706 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M487T407 0.0932761525209349 4.14163856443e-06 0.00216450216450216 7.11889540964963e-05 0.00565386624040257 1 1 1 1.62040021155197 Sc:Vv 0.387957492779477 7.39777119243982e-08 down 11332 M487T407 486.954927876285 486.951429038492 486.957704221446 407.224 404.75 408.842 13 13 2118 2976.00000000001 3096.96000000002 1768.92800071023 3651.42438095239 5249.05299999999 6095.10150000004 3456.57072727273 2958.37806285511 3429.28082275391 2451.98104026101 1369.30828857422 2399.36 4702.7818181818 1532.19770507812 10198.0676923077 6066.75600000001 4405.67952380951 4403.02799999999 7781.61260000003 5189.33133333336 1223.57727050781 1007.69116210938 1435.89624023438 1185.70829518636 1133.43338012695 1381.27038574219 [M+K]+ 447.996 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M487T422 5.9716473942659 0.000989939557411529 0.00216450216450216 0.0032849899453817 0.00565386624040257 1 1 1 1.24151606213238 Sc:Vv 0.0606125451129631 0.0555023283355677 up 11341 M487T422 487.125152820327 487.120301538494 487.126316177084 421.7945 405.777 422.99 16 15 15611 7618.82493082682 6154.27227401733 6637.38788604736 1088.89 5531.11215087891 6704.91158040365 18585.47936 20526.5466666667 19992.5252413793 18915.0608695653 20673.6457142857 18555.9523809524 21555.8524137931 19443.83648 5724.86606343587 4704.65423583984 3328.5908203125 6042.58533096313 2266.12512329102 7031.25165591033 62697.006818182 78607.2109090909 29059.8687719298 62436.0000000002 13902.1844444444 30551.2972222223 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 hesperitin-7-O-β-D-glucoside;p-nitrophenyl-β-D-cellobioside CPD-7073;CPD-13199 3 Flavonol;Tetracenomycin;Hesperetin C04385;C12380;C16422
M487T508 6.81664503131102 3.09207292395026e-06 0.00216450216450216 5.92076569493212e-05 0.00565386624040257 1 1 1 1.25516831160164 Sc:Vv 0.264400913091788 4.07393047439647e-08 up 11331 M487T508 486.945997676805 486.9439139633 486.952762614497 508.4295 490.506 514.147 18 16 4443 1282.82103184291 873.257494474712 1089.87218520221 1774.27500000002 1177.58986957257 1235.81087552584 15739.4357142858 16631.0562000001 14339.1544999999 11592.7752685547 8185.08307692306 11229.4535624999 15925.3787368421 7679.21483333338 2409.76668413948 1735.93740234375 1959.28750000002 2028.28747558594 1787.40307617188 1296.01 27894.5484 26853.9293333333 12901.7628571429 30983.2269393939 9522.95614285712 11746.09215 [M+K]+ 447.99 [M+K]+ 447.99 90 3 152 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M488T399 18.7763109501433 1.23657357972274e-05 0.00216450216450216 0.000142485286177138 0.00565386624040257 1 1 1 1.68907653005267 Sc:Vv 0.1067366047451 0.017584688796319 up 11360 M488T399 488.115192748806 488.107142311954 488.118908067832 398.898 380.444 401.041 19 18 27906 4370.02600097656 1304.92000000001 1758.26999999999 1080.4298 3106.87205595129 1387.38833333333 18793.5656666667 23012.4421428571 24951.1884444444 19772.5460625001 20279.4214285715 24006.6294 23435.9895238095 21825.2800000001 3366.44903564453 2285.28405380249 4422.97658942728 2902.07196403952 3418.45978630914 4509.43951775046 104175.3185 86412.7136338028 16623.465882353 54188.3333333333 21665.39445 41971.9062999999 18 5 70 TRUE FALSE 0 0 1 0 - - - - - - 1 4-dehydro-tetracenomycin C CPD-19400 0 - -
M488T510 6.21765521807535 4.81590993429642e-05 0.00216450216450216 0.000357228095252511 0.00565386624040257 1 1 1 1.14025249194047 Sc:Vv 0.636074181684709 1.75322068818284e-08 up 11357 M488T510 487.99160796995 487.988474028786 487.994483809897 509.808 503.785 514.375 26 26 21872 2541.43055555554 5035.26399999997 2038.33919999995 5672.331 4202.53222222225 5372.06380000004 130875.021590909 55422.9522000002 45890.6806666668 39183.8396315789 33673.9022222221 49663.8421052631 52779.7274500002 12131.6004285715 2951.63329999999 3784.81249999997 9739.39999999998 2901.60416666666 2336.84499999998 4283.51999999999 63803.5356 47159.1297857143 17297.7953999999 33284.7668421052 14471.2708461539 13423.306 [M+CH3CN+H]+ 445.954 90 3 309 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M489T165 7.7581521755808 5.25245674279295e-05 0.00216450216450216 0.000377926156211853 0.00565386624040257 1 1 1 1.55434002717278 Sc:Vv 0.372882559229924 7.50941889221166e-08 up 11388 M489T165 489.155158120282 489.148294508071 489.161799319245 165.169 153.74 191.527 31 23 5126 7142.04394444444 3173.49339999999 14064.40644 10602.5356363636 12738.5152647059 14283.6076923077 13316.6546153846 21757.8588263772 21706.9797627119 14005.4583157895 20805.9751281738 14575.2236744186 5378.38371428573 11351.955 7902.675 4577.20709090909 14684.5076097561 4801.15173913043 3658.046 12439.3766666667 24325.6648779297 17729.2690909091 25242.3073103448 19749.118125 30581.5284090909 24546.098375 27 0 0 FALSE FALSE 0 0 1 0 - - - - - - 7 syn-copalyl diphosphate;(+)-copalyl diphosphate;(-)-ent-copalyl diphosphate;9α-copalyl diphosphate;2-cis,6-trans,10-trans-geranylgeranyl diphosphate;(13E)-labda-7,13-dien-15-yl diphosphate;geranylgeranyl diphosphate CPD4KF-4;CPD-4750;ENT-COPALYL-DIPHOSPHATE;CPD-8719;CPD0-1028;CPD-15177;GERANYLGERANYL-PP 8 Geranylgeranyl;ent-Copalyl;trans,trans,cis-Geranylgeranyl;Copalyl;9alpha-Copalyl;Terpentedienyl;Halima-5(6),13-dien-15-yl;Acotiamide C00353;C06089;C11356;C11901;C11902;C19815;C19836;C14127
M489T313 0.0643664964333179 5.960564455222e-05 0.00216450216450216 0.000410548914981479 0.00565386624040257 1 1 1 1.79239173787163 Sc:Vv 0.289449488199705 0.0568966287862815 down 11372 M489T313 488.623845968423 488.621540900606 488.625947194045 313.003 311.433 315.926 19 19 16511 48713.8180000003 13282.1508 17489.9785714286 26940.8600000001 34501.2346000001 23207.3752 5969.92499999997 6530.4358888889 7986.2328 6970.90199999998 5718.06222222224 10675.1173750001 10938.5488 5510.35084533691 7241.81919999995 6731.76927272724 4943.59199999993 6948.86352941178 33720.97025 17666.3355000001 5305.03953136097 1828.48062411222 682.937189737956 3354.84036532315 973.322408040365 3111.39087422689 [994][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M489T318 3.67239989045196 5.92967052706722e-06 0.00216450216450216 8.90359340826683e-05 0.00565386624040257 1 1 1 1.09582649513826 Sc:Vv 0.222927810381927 0.104255106166917 up 11393 M489T318 489.195348687634 489.187243103064 489.198790887817 318.0885 315.829 320.787 14 14 8300 9176.24826188521 12288.978626598 16185.0508873349 8388.52625971255 8920.58051924272 9820.78909856623 14844.8618888889 16521.3220588235 18592.3414285714 17936.5758571428 22414.3442727273 18487.083 19219.431 9441.74652631581 11708.1920346347 10713.6879010882 9258.48000000001 2828.93333333333 7963.13507370722 13695.6882476807 41542.4575238095 53475.8820357143 28696.3129882812 38013.4261111111 32265.1469421387 21502.3428 [M+NH4]+ 471.153 25 4 29 TRUE TRUE 0 0 1 0 - - - - - - 1 N10-formyldihydrofolate CPD-14932 1 10-Formyldihydrofolate C03204
M489T383 0.162845624738883 2.89984697428048e-05 0.00216450216450216 0.00025404993201651 0.00565386624040257 1 1 1 1.3937082801604 Sc:Vv 0.0970748530720251 0.0768690927682242 down 11391 M489T383 489.172290452402 489.170727302006 489.183940687549 383.424 381.233 385.797 21 21 19821 49895.112105263 29407.8600000001 28564.6395999999 55926.9781249999 36863.2960000002 61871.5294736844 22971.1405333334 17921.2744117647 18229.1963157895 18498.4209473684 16504.1669375 16428.61125 18949.2857142857 18005.21275 9595.85742857139 6561.05210526314 12764.3815384615 4811.04249999998 4450.31999999999 9688.83000000005 8918.00169270833 7603.73184204102 6880.11687215169 19734.4848686667 4414.322 11366.7488525391 [998][M]+ 160 5 100 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dracorubin;O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine C09726;C04767
M489T40 16.0595911465732 3.24454287948033e-08 0.00216450216450216 3.51681584135433e-06 0.00565386624040257 1 1 1 1.63231885655362 Sc:Vv 0.177215311695506 0.151178634475605 up 11392 M489T40 489.18979987025 489.185387394956 489.19144955054 40.126 38.168 42.666 17 17 24382 1835.83130900065 2169.92323589325 2889.68233409681 1664.35666666667 1966.69865529677 3707.5953318278 17025.3565238095 15980.2338947368 14447.0333333333 21314.13895 14882.0914285714 17750.3721052631 23383.92796875 17717.5133333333 3476.37176513672 2264.00532933285 3576.61993220339 809.8145 1717.72907892863 2879.81178685238 93204.21264 79019.0469433962 39876.3599 47652.7676470588 37869.500625 50673.7500625 10 1 46 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Staurosporine;Nigakilactone C02079;C17030
M489T408 0.204056254972266 5.15580102317956e-05 0.00216450216450216 0.000373013254553806 0.00565386624040257 1 1 1 1.29072869681635 Sc:Vv 0.587788361255548 0.212911462071715 down 11378 M489T408 489.051020669763 489.042653286858 489.053391853699 407.89 400.445 410.568 16 16 6171 6259.01090909091 4084.62861111112 2972.24619234525 6856.24061538463 7131.31689453125 7103.19476787861 8101.87399999997 3789.71022222223 2985.31799999999 4579.04538461536 2276.90909090909 7541.00470588238 12819.3317647059 4937.93007914225 4452.703125 5626.12261408026 8564.00982142857 4277.3904 3942.43090909092 5212.42174999997 6362.0341907848 3999.35116577148 4304.3755271218 1312.64 2954.42774454753 3231.33769989014 [M+Na]+ 466.063 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M489T418 0.148762527480749 0.000605567296041726 0.00216450216450216 0.00226596266695181 0.00565386624040257 1 1 1 1.46478733293728 Sc:Vv 0.634129501804519 5.36157970483673e-09 down 11376 M489T418 489.001951652064 488.99873593087 489.006600893116 418.267 415.662 419.826 14 14 2100 5189.31900000001 2401.14133333333 2963.33600870768 8388.80761904759 7576.86841176471 5130.22991943359 11267.8485 7759.56184488932 5116.24850463867 3519.51857142856 2357.26923076924 4046.98000000001 4779.24904545453 888.562519618443 6671.26857894737 9375.86624000001 8294.29299999999 6789.26789999999 5348.37333333331 5877.11125488281 668.960899939904 923.287231445312 795.884857177734 381.690650939941 934.094366891044 1657.0352360652 [M+H]+ 487.987 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M489T477_1 13.7714365393136 0.000122747359330439 0.00216450216450216 0.000686882771845774 0.00565386624040257 1 1 1 1.43978260130706 Sc:Vv 0.410356123337221 0.234975747954129 up 11374 M489T477_1 488.972512601561 488.966749945127 488.974294490894 477.363 473.575 497.477 17 16 8906 4807.7645111084 2540.09613037109 1465.5666242327 975.216615384612 6447.51981284402 9897.17340920188 46068.9040000001 34427.6743913043 47754.0245333333 45109.7875499999 47926.5437500001 59571.4763809522 81720.4514285713 14318.8090588235 2047.81528571429 1818.56563110352 1555.24188995361 5318.24639627208 393.998181818181 4702.46875 97419.197625 88003.2138709676 27713.0547391305 24678.2506086956 25409.1453571429 32498.5027777779 [995][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M489T477_2 42.5003310670745 6.02421128124276e-05 0.00216450216450216 0.000412983393781756 0.00565386624040257 1 1 1 1.696288772443 Sc:Vv 0.548147107732964 6.17930439892176e-09 up 11399 M489T477_2 489.472364499957 489.467525270535 489.47425449517 477.363 474.206 493.789 19 17 7591 386.399270629883 138.199591064453 167.143286132813 1562.61950102307 680.093594199733 1647.83 15647.9233793104 26193.1104 35013.6615999999 44079.0789999999 44461.89408 52378.7194545454 77542.653125 13371.6941250001 2379.4155 58.9391682942708 74.4944747121711 1208.85305263158 211.364371163504 580.570922851562 73763.9677586207 79095.594 24210.0900000001 16817.5687058824 20273.7275 30053.3548000001 [995][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M489T478 8.45729932728717 0.000499763978736177 0.00216450216450216 0.00194753897845583 0.00565386624040257 1 1 1 1.29694911842712 Sc:Vv 0.311484619461403 1.27412863223685e-09 up 11377 M489T478 489.019937713591 489.018074001251 489.025669944869 477.5595 456.372 487.376 26 22 10383 9281.87591489361 2930.18732485564 2183.75324630737 15973.8817674419 10427.0862173913 14291.776125 39259.19285 49049.8431818181 50889.0165 54490.6522500001 56583.9258064515 74194.7337931036 69111.0341499998 23095.4638095237 8417.32352941175 1412.18275 1916.865234375 8250.9953 3403.89137931035 5525.76901245117 116037.921297297 83182.3283181817 52289.0386000001 67578.4951153847 38361.7120833333 57078.8690909091 [M+H]+ 488.008 120 8 164 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M490T181 5.04866379607172 5.83398317275165e-06 0.00216450216450216 8.80489604134033e-05 0.00565386624040257 1 1 1 1.2442409646368 Sc:Vv 0.116141017567488 6.81893331513846e-09 up 11416 M490T181 490.22772845644 490.223787814411 490.233247185784 180.997 163.684 199.414 22 18 6154 3167.34757702167 3954.9232295082 4245.6788242885 4302.20000000001 2556.22814941406 3325.13567606608 12093.05148 10623.85856 11023.8812222222 13267.9191304348 12502.2195 8980.98 11135.9352 10718.0274782609 3708.27354993318 6560.30721052632 4526.85072187944 2882.16610526315 1345.63369404186 3509.48453333334 37373.5524242424 25057.975125 26408.1478965517 14617.6747826087 32829.2895833333 28671.7441666667 107 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M490T40_1 12.0334524369011 3.46739551792146e-08 0.00216450216450216 3.60762558444271e-06 0.00565386624040257 1 1 1 1.60974378141182 Sc:Vv 0.0909708444778596 0.0804370179433738 up 11413 M490T40_1 490.192425220822 490.190208556249 490.198877092924 39.682 38.168 41.935 13 13 8415 1833.05341941432 1316.82238388062 1830.53140640259 1131.64484367371 1343.60073852539 1532.64020136783 6334.72666666667 8483.675 7205.30798583984 7306.525 7547.05333333333 8223.58629411765 7405.76352941176 7064.71833333334 2424.18766021729 1637.35426864624 2242.84778671265 1505.1250566755 855.68705406189 1823.66022949219 36874.0615 17148.3945294118 17270.886875 18835.835 25822.5177962963 22090.9776 [M+3Na-2H]+ 423.237 [M+2Na-H]+ 445.231 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Militarinone C12335
M490T477 35.3547287101105 5.45196409486438e-06 0.00216450216450216 8.51111063949462e-05 0.00565386624040257 1 1 1 1.59041390939738 Sc:Vv 0.538447052683136 0.0370571344128359 up 11422 M490T477 490.471837331516 490.466743687124 490.473638287901 477.265 474.206 497.049 20 16 7869 352.827954101563 330.762054443359 0 672.641333333333 965.624859619141 1087.05779418945 11997.5443636364 18817.5733333333 28534.8241904762 29037.9497999999 33208.71584 43233.962095238 56190.9387692308 10748.376 1488.14357142857 88.0788518732244 40.7309027777778 757.959777832031 291.283882141113 626.502166748047 59649.9861290322 66367.8678787879 22384.512 22932.89884 15541.8685714286 20158.1144444445 [995][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M490T478 19.6483337891381 5.20723235689755e-05 0.00216450216450216 0.000375822165868904 0.00565386624040257 1 1 1 1.50151086242585 Sc:Vv 0.489104891014749 1.59133765532556e-08 up 11402 M490T478 489.971869773532 489.965146975114 489.973032327631 477.5565 462.291 488.875 22 20 10754 4163.28795855978 1581.24312691067 523.590927124023 3304.690625 2052.23130434782 5946.94109045941 21127.1132692308 41875.7068235294 45356.7059999999 50765.29128 54125.8376296297 72647.1942857145 88177.8117916666 17348.5971428572 2300.89999999999 823.524521484375 437.885538461539 2400.07045454546 1127.74975 4385.51193237305 98470.132638889 106650.050387097 32679.2489090909 33887.7609310344 28573.572 46372.7066153846 [995][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M490T479_2 5.27531441747504 0.0010543966476896 0.00216450216450216 0.00344635568164767 0.00565386624040257 1 1 1 1.02067830109283 Sc:Vv 0.471458185988151 0.0800648246711522 up 11403 M490T479_2 490.021356705596 490.016624211506 490.023166751206 478.663 474.436 495.212 23 20 4298 5273.6469156901 1738.79044315733 802.963873291016 7055.04680000001 4238.1550212766 4978.85135135136 31201.41 32481.15 39424.7483606557 26651.0355483871 28227.2126571428 43233.0284615385 68996.5580405405 11732.875 3865.14321428572 1052.48217773438 1844.04431152344 2934.915 2162.89321136475 4168.55833333334 53277.4512432433 32060.0333999999 21024.1511538462 30655.00856 16659.5371428571 25269.1323809524 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M491T235 8.81631237440875 5.1587952020455e-05 0.00216450216450216 0.000373013254553806 0.00565386624040257 1 1 1 1.53121516235895 Sc:Vv 0.436327038498892 1.28839600334304e-08 up 11445 M491T235 491.245458205331 491.242783989683 491.247681062759 235.324 233.311 246.747 15 15 4319 3114.95294117647 4213.23636842106 6128.95174468085 8934.35289285714 3087.61499999999 3274.58454545455 6360.15 12218.3498424183 12133.7997316059 12034.3980393183 14009.5598220825 14397.0190405595 4516.964 21080.318359375 5171.82904761905 5119.28625 13722.1795454545 6595.82608695653 2657.36964444445 8960.87379310345 18182.2341634577 34275.9669944362 16826.1314808239 9448.37500000002 33829.4627075195 27175.4455108643 [M+3Na-2H]+ 424.298 [M+H]+ 490.24 106 3 306 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M491T314 13.8127426266403 1.33399886549958e-05 0.00216450216450216 0.00014979775226054 0.00565386624040257 1 1 1 1.68509763281327 Sc:Vv 0.395016979677388 0.0470049672233042 up 11441 M491T314 491.208238987329 491.203050560535 491.213730514844 314.473 295.566 317.66 21 19 66063 13824.243807373 16182.3477380371 11306.2597021277 12585.094914363 9965.28183105469 9644.05921142578 17388.0461538462 22979.4014999999 37968.5463157896 53317.85925 53983.9529411765 33210.5380952381 25723.1343157895 46709.3055 9114.5451724138 10391.6592025757 15929.9566666667 10738.9186666667 8020.46624092434 8876.87324999999 92032.0494444445 120610.213578947 227505.236833333 71450.4230769232 259101.911 130942.166666667 36 6 325 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Rhodojaponin;Diphenoxylate C19992;C07872
M491T32 58.8543163436995 0.00015926145723914 0.00216450216450216 0.000830717370346303 0.00565386624040257 1 1 1 2.26029968800031 Sc:Vv 0.0602021214179677 0.0592578025943214 up 11439 M491T32 491.204918963587 491.20280800304 491.206407338319 32.359 31.025 40.83 19 15 71173 480.598365490253 213.125002254139 268.07856968471 325.599308894231 145.857896169027 0 32621.87375 30065.8043076923 33098.405 30458.8083333333 34681.2918181818 33399.3163636364 30461.1853333333 32271.68615 1021.16218090057 589.251591609075 7224.88275 380.125175182636 664.926762214074 445.19374201848 235420.372305556 273943.46875 105243.636114286 53002.5035 108832.500666667 150390.998909091 [M+Na]+ 468.214 2 2 469 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M491T432 4.25018324512953 0.00342805069890294 0.00216450216450216 0.00869924283768657 0.00565386624040257 1 1 1 1.04161422454657 Sc:Vv 0.286398823776286 0.179204670373247 up 11438 M491T432 491.196376051046 491.190614939572 491.200508198379 432.2425 428.756 442.195 14 13 6493 3215.15022008559 4053.97719955444 3765.2084978889 4560.36761474609 3580.44941442153 2901.61706542969 4618.47335294118 2485.79742857141 4434.63199999999 4098.80364705884 4677.3 6962.82647368421 5000.23200000001 3594.47599999999 2901.53860653148 3065.61704063416 2531.64785284745 2525.34288194444 2636.69886217619 3248.80817604065 6939.74399999998 8429.3292388916 25700.2082765957 13214.990625 20559.7184210526 22307.3770833334 [M+CH3CN+H]+ 449.169 148 1 71 TRUE FALSE 1 score{0.8457}adduct{(M+NH4)+}name{Raloxifene}labid{n02569} 0 1 1 Raloxifene HMDB14624 Organoheterocyclic compounds C07228 84449-90-1 5035 0 - - 0 - -
M491T477_2 25.8119612573139 4.01980693895194e-05 0.00216450216450216 0.000319751418202085 0.00565386624040257 1 1 1 1.58386154358809 Sc:Vv 0.543770989602593 5.03734667600824e-09 up 11449 M491T477_2 491.471105957581 491.468320386237 491.474770773249 477.0495 473.575 493.355 14 13 2944 0 131.622039794922 95.951895577567 384.184123646129 167.867279052734 748.354352678571 4544.61454545456 6802.68363157894 9341.33399999997 10546.3283333333 9359.13023809525 18280.9404230769 17005.464 3471.21461538462 534.785245028409 122.807040127841 194.669523540296 170.013148716518 0 115.308871182528 18422.71440625 22118.1178309859 6595.59672 8364.71418181819 5219.77777777777 7771.66476000002 [M+H-2H2O]+ 526.488 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M492T305 3.91491021130149 0.000377262898499454 0.00216450216450216 0.00157175049527217 0.00565386624040257 1 1 1 1.13586950215086 Sc:Vv 0.326459194562027 0.286931543610306 up 11461 M492T305 492.173700006919 492.164199940271 492.176593130346 304.5505 298.565 318.918 16 16 8546 7519.11923809522 4388.01285714287 4134.82388888888 3692.4975 6386.16510526316 8012.66857142858 8605.85144999999 7441.53411764703 19911.1253333334 13133.3848275862 15574.3713285006 19130.7812222222 13325.2294639305 14233.5688758263 13089.8589054988 7406.29752173913 12429.4721428571 8559.1164074707 4458.09856160482 11517.78 33132.5984837459 43133.3034082031 24417.4039693979 14079.6239629629 11170.2383333333 30712.2756958008 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M492T33 178.699951571089 8.4047084866785e-08 0.00216450216450216 5.99251871925671e-06 0.00565386624040257 1 1 1 2.37855704527985 Sc:Vv 0.23078458688135 0.226875147416853 up 11463 M492T33 492.20832894312 492.206569584214 492.210639712998 32.9875 30.444 40.83 20 15 22976 227.080738067627 275.54127898583 540.221486409505 112.051978616153 98.5752136230469 124.493762135506 12904.6873636364 13099.1846153846 13521.3766153846 19808.1342857143 12550.78 11886.5948 9002.18 14330.25 1630.90150361312 571.597920025096 3085.168 1039.71603505752 712.723118305206 746.304643294391 80065.2681612903 89283.1286666666 38202.8453125 14608.341 23956.0315384615 56722.2879428571 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M492T408 0.118506128636224 0.000973216280463683 0.00865800865800866 0.00324060850700078 0.0176845392272772 0.944444444444444 0.75 1 1.43821633656962 Sc:Vv 0.796062409209797 0.0603926064808312 down 11451 M492T408 491.995893211457 491.994220406499 491.998338577701 408.175 406.146 409.988 19 19 9277 7877.41363636365 10529.7607692308 1315.84 10461.478125 13746.0808333333 12125.6405882353 31450.4485714286 25175.976923077 11232.3680909091 7593.99272727271 4362.00299999999 11050.5545454546 10291.1272727272 793.307840983073 10709.6066666667 12545.7467142857 15868.8800769231 11009.985 10755.63 9766.50399999999 1471.87483354048 0 0 785.985070364816 227.684280395508 231.107620239258 [M+K]+ 453.034 [M+H]+ 490.981 16 2 66 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Copper C12278
M492T477 3.64423666187073 0.00332015179955181 0.00432900432900433 0.00846563103607259 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.20739060970419 Sc:Vv 0.0696166924599797 0.0430966973891379 up 11464 M492T477 492.239923462825 492.229840462742 492.242119468024 477.257 473.036 488.259 27 26 10645 4275.44444444444 23456.4759259259 9497.21235849057 8616.40768421051 6342.05160000002 2872.18920000001 26174.289 27084.846 24983.0237647059 27323.7106315789 25272.6870588235 26869.8288 22902.2625 21775.0989473685 9005.90300000003 12476.622 18711.28545 8473.80765000003 6550.22777777778 13262.7557894737 36511.025263158 36963.75075 46685.7442500002 27244.2945789473 48570.5675000001 48781.3814285714 [999][M]+ 120 5 117 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Delcosine;Sildenafil C08676;C07259
M492T478 9.7027070658898 3.73910900105525e-06 0.00216450216450216 6.74243934438752e-05 0.00565386624040257 1 1 1 1.342884090352 Sc:Vv 0.546238226052018 0.0840038808655015 up 11452 M492T478 491.994513481417 491.992457023633 491.997938164379 478.323 475.486 484.086 15 15 4593 5846.18141456887 4749.97392625075 2440.4761940285 1699.19340000001 5040.9086710612 4507.64772737943 9080.69192307691 13346.3334117647 13956.7 19070.656 14609.8653846154 33414.9684807692 21164.2775 4363.07705555554 3489.318359375 1569.50932364628 4199.01746749878 2507.1831958912 1103.26187569754 3191.73793792725 36780.5139032259 43445.6952121211 16861.3117647059 14564.3211 10295.3236363636 24522.1739642858 [M+Na]+ 469.013 120 2 370 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M493T321_2 9.81735436769081 1.32864639599701e-05 0.00216450216450216 0.000149339346823488 0.00565386624040257 1 1 1 1.416104847867 Sc:Vv 0.201254480157248 3.03958856419616e-09 up 11481 M493T321_2 493.165753544204 493.161306036183 493.167954845851 320.76 307.914 322.787 15 15 100952 14551.3667281301 10915.9096679688 44035.2296702067 10115.2549743652 12861.1615086606 8751.7364791067 39564.3728571428 58623.87 68621.57 71883.6431578946 76529.5066666666 73885.5813333334 56100.9054736842 67339.8 8471.52157432155 7802.79621039496 13650.8668598376 7096.30398220486 3291.00269063314 2412.917875 165537.707076923 175082.46596 70357.4947368421 195805.036 119271.655263158 226303.042105263 25 8 77 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Obacunone C08775
M493T34 15.644684317158 0.00114403290402809 0.00216450216450216 0.00368687976733477 0.00565386624040257 1 1 1 1.66062271156968 Sc:Vv 0.160493070598651 0.155732306505027 up 11485 M493T34 493.218764454715 493.216310944135 493.221422929348 34.027 32.874 41.016 18 17 20827 2761.16814249212 111.754730324996 3282.60123697917 2718.7764398326 1482.16610832214 2766.1267156601 13129.2797647059 16423.3698461538 17855.1164444444 17245.8 16151.24 18138.27145 12104.069 18758.9769230769 7027.89200614049 2869.65877184661 9383.91422727273 1803.45 2412.0843963623 4885.93181818182 78683.115 83035.3338571429 33441.0058823529 22509.4873043478 9537.54307692307 53203.4383461539 [M+H-2H2O]+ 528.233 34 1 309 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Satratoxin C20017
M493T384 0.189973024045844 1.97610483040568e-05 0.00216450216450216 0.000192486035551613 0.00565386624040257 1 1 1 1.26877472773187 Sc:Vv 0.129444202758953 0.0250507385502004 down 11477 M493T384 493.151832590956 493.149246046171 493.155387494189 384.009 382.241 396.008 21 21 11961 39592.3171428571 18684.0518333333 41978.6023636363 22344.0932 21518.2136842105 50178.4775000001 24763.3276000001 22149.1106666667 17866.2805333333 17301.28442 17331.2690909091 18419.3825789473 21273.77 16722.8083333333 36873.2185714285 42133.8908569336 31914.5465652173 42684.861904762 30012.0307500001 21288.8599999999 10121.659125434 10845.54 9609.63595920139 6072.15917647059 8683.58214047081 9432.5810129266 [1001][M]+ [M+Na]+ 470.163 160 12 60 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M493T39 3.46960197326692 0.0011072716382874 0.00216450216450216 0.00358627896731266 0.00565386624040257 1 1 1 1.00153171091813 Sc:Vv 0.331440590541176 3.04057110135506e-07 up 11484 M493T39 493.184445837911 493.182818970101 493.19349528962 39.045 34.235 45.34 17 16 6459 7061.34050496419 1076.4582 5364.94849700928 4995.03619525307 2833.21777186674 5314.91185251872 6124.7136 9034.32257894737 15900.3821447368 9063.20533333333 6047.68499999999 10413.36 9283.97407407407 9283.62857142857 7813.05408477783 3065.32450224224 12185.442222796 4737.23877811432 2342.64646409687 1730.39625 20963.4776470588 21930.6151111111 33951.0703125 29104.2491764706 30708.6171428571 24335.8885555555 [M+K]+ 454.228 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 tetrahydrogeranylgeranyl diphosphate CPD-7003 4 Tetrahydrogeranylgeranyl;Ribostamycin;Xylostasin;3''-Amino-3''-deoxygentamicin C17440;C01759;C17584;C21266
M493T477 3.39503148179877 0.00336955850032817 0.00865800865800866 0.00856930549174957 0.0176845392272772 0.944444444444444 0.75 1 1.14896794654093 Sc:Vv 0.0993174795943154 2.41763928322167e-09 up 11487 M493T477 493.242030396538 493.238797957529 493.246135771097 476.893 473.036 481.32 23 23 3109 948.276000000002 5460.8485 2379.27899999999 2125.11353556315 1118.088 1306.4939793178 4644.54919999999 5412.31357142859 5431.68266666666 5396.74552380952 5401.66435714285 5973.02577777776 4821.90769230771 5878.43375000002 1644.22585714285 3273.8968 4325.55333333333 1905.8 1003.53380952381 3760.32529411765 7549.02222222224 8666.92976470589 10884.445 5583.50415000002 12227.1884210526 11010.8469444444 [999][M+1]+ 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 7'-O-demethylcephaeline CPD-14818 2 Caryoptin;Verapamil C09070;C07188
M493T516 0.180275221657394 0.000635497080387645 0.00216450216450216 0.00234070776131502 0.00565386624040257 1 1 1 1.17239279708622 Sc:Vv 0.23206898790712 0.235841844133712 down 11476 M493T516 493.143504247569 493.138146616031 493.147896719068 515.951 508.987 529.317 18 14 4101 10289.7264705883 3321.33035294117 9244.6531023298 9653.67663157891 16978.9848421053 20673.806631579 3144.04717647059 7075.18999999999 6202.43386666669 7329.62155555559 6339.55135345459 6837.49309339021 5182.8933392693 6929.38456217448 12444.9292105264 5331.88934326172 9674.48684000004 17226.1339130435 24286.3397209303 9907.19260101318 4669.39966964722 3030.80996165556 2256.93733333334 2984.29287360696 2442.01476542155 3089.15857142859 151 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M494T209 7.25579073190887 5.04301745439809e-05 0.00216450216450216 0.000367808661360784 0.00565386624040257 1 1 1 1.46806693840185 Sc:Vv 0.461794791129608 4.67454811531015e-07 up 11507 M494T209 494.3224053669 494.318728859611 494.324122227469 209.4025 196.851 217.45 14 13 1859 1879.3100080819 2959.54823521205 2254.19319504958 599.815384615383 1773.43058898926 1683.79909006755 4293.403 2292.29133333333 4185.55641601563 6936.25751636646 6869.31863876869 3565.31438461538 2684.75916666666 2153.73636363636 4250.58486486487 4256.59880264946 4120.12772727273 1894.04031173043 1639.21391666667 4400.53905395508 10585.6545832707 7940.83428571428 8751.80777777778 11098.8657142857 2907.02533333333 12033.190021978 118 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M494T35 11.0876042703944 3.82445088528042e-05 0.00216450216450216 0.000308184160783015 0.00565386624040257 1 1 1 1.55258271051643 Sc:Vv 0.247503489424055 0.0649033914388339 up 11503 M494T35 494.222969114824 494.219139200945 494.225995081801 34.5685 32.467 41.45 14 14 7321 1475.92659169977 808.849420346712 1716.02379102292 1107.35087149484 1280.04149103165 1517.13023376465 5131.46146153846 6191.27621052632 6392.61211111111 4131.32375 5097.988 8540.51940822601 7518.212 4870.77972727273 3509.18285164466 1552.61574450406 4717.0665 1156.93279196999 1423.01695142473 2757.55425 28263.8478888889 27334.7854285714 5823.71170588235 11201.1889736842 16938.8775339581 17184.3287727273 [M+3Na-2H]+ 427.272 [M+CH3CN+H]+ 452.186 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 3'-Demethylstaurosporine C07349
M494T39 6.95603414266447 6.68422649652069e-11 0.00216450216450216 1.12266358456562e-07 0.00565386624040257 1 1 1 1.47128469180062 Sc:Vv 0.317442769196714 2.56807132564233e-08 up 11501 M494T39 494.186285554972 494.183880833521 494.188058039488 39.29 37.755 43.356 13 13 3640 3111.50230979919 1598.47715759277 2551.67774677277 1948.13261678944 2381.99862913652 2526.75934584244 2973.54859016393 5704.90411111111 4547.928 3868.73 4195.919 7825.15234701974 4168.775 4109.61176470588 3568.43208503723 1831.49889834722 5175.72039175034 2001.87329816818 1501.78058922809 3674.18957519531 16434.3813877551 13341.2659459459 12820.0078181818 11702.29625 10975.428 12431.5542105263 [M+K]+ 455.213 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Gentamicin;5-Ribosylparomamine C17701;C18002
M494T396 18.8485079754273 0.00522539465394517 0.00216450216450216 0.0121798106555181 0.00565386624040257 1 1 1 1.30496113619829 Sc:Vv 0.0999377722932484 0.00200902286554885 up 11499 M494T396 494.18516780511 494.172522485241 494.18660067255 396.3315 392.243 416.244 20 17 87072 7535.83612060547 5221.6361114502 7644.71227591378 9354.02722320556 7020.21884765625 5115.36315789473 136794.746190476 142827.285416667 145805.321428572 147129.666666667 146169.983777778 130306.24085 145301.571 171872.153333333 8771.19009835379 7212.69359436035 5175.98236083984 3445.82952380952 3719.31545454546 8810.06086120605 479654.664000001 311787.673043478 22231.748 224939.707523809 23863.54 149923.84 [1003][M]+ [M+CH3CN+Na]+ 430.165 18 10 162 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M494T407 0.23217938776531 0.00286774279377259 0.00216450216450216 0.0075410539088312 0.00565386624040257 1 1 1 1.04078788491407 Sc:Vv 0.313014693230074 0.28773289725373 down 11489 M494T407 493.939814481588 493.934871498874 493.945060560549 406.984 404.166 408.283 14 14 2477 1269.44308810764 2199.63333333331 1087.47938842773 1936.17900000002 3251.46266666667 2658.03271428573 1921.374 2006.34545454546 1572.195625 604.980129665799 1239.64285714285 1709.84333333334 1317.91480170356 0 6640.43319999998 4070.04400000001 7773.52124999997 3523.41999999997 4745.78742857143 4871.77333333335 245.124961853027 0 0 0 227.087341308594 0 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M495T235 0.187893253604969 4.70744424430192e-05 0.00216450216450216 0.000351042849865753 0.00565386624040257 1 1 1 1.30445213469324 Sc:Vv 0.561892748088686 0.298554171854901 down 11515 M495T235 495.146182763707 495.144073989094 495.148684571682 235.425 222.043 239.111 19 14 6815 18935.8086363637 15313.155 34906.3659090909 11141.0547857143 36092.837 24721.6265217391 6987.24949999999 10174.8531176471 12781.6561 13807.216 12913.7447368421 17634.3338181818 9144.60736 31864.5869473684 6104.22757790305 6520.02911522275 9289.74327970806 7108.05498250326 7923.03476086956 11961.5931223994 13980.9938176473 12809.375894928 5579.36882019043 10637.130657959 5962.61107826233 6569.33039220174 [M+K]+ 456.183 39 9 21 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M495T276 0.0924250537210845 0.000453070924586906 0.00216450216450216 0.00179897158404872 0.00565386624040257 1 1 1 1.5730479105534 Sc:Vv 0.528887663540475 0.279617055973676 down 11513 M495T276 495.146043913217 495.14428866581 495.148306023565 276.471 265.431 278.299 20 19 33766 79603.3277222221 26313.4666666667 147363.357971831 33730.1426956522 85620.9954626866 40863.7655555554 9396.56323809525 24009.9391999999 13562.064 40585.447 30941.8235294117 16210.5695471698 20438.9547744751 45289.7730526317 17852.6491265548 11616.1363636364 6521.6554054054 21304.4724545454 5102.41915789472 53462.9336290323 13150.3802307129 10463.7318235295 2804.03319649074 18391.2300000001 1979.18397394816 6793.75236147926 [1005][M]+ [M+K]+ 456.183 45 10 130 TRUE FALSE 0 0 1 0 - - - - - - 1 8-(methylthio)octyl glucosinolate CPDQT-300 1 8-Methylthiooctyl C17254
M495T322 0.208598590026573 0.00233669693346069 0.00432900432900433 0.00643988416472043 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.15671140486691 Sc:Vv 0.112671765221998 0.108356080852368 down 11512 M495T322 495.145289637969 495.135706107428 495.147252433466 322.452 314.592 326.993 22 21 38582 35777.2967714286 54775.535496303 129080.594117647 30590.4228421052 77125 17636.3059473684 28912.3503157894 33217.4945454545 24967.6578947368 26814.2099999999 24356.76375 28108.5038571428 22234.0949999999 26850.3238709678 17242.6691029412 10378.395 9906.33166666665 17265.0318888889 12172.7857269287 42436.2272727272 27980.6785324097 16219.68944 8951.32791573661 7474.88999999995 18868.0084615385 10903.4167858305 [1000][M+2]+ 25 6 26 TRUE TRUE 0 0 1 0 - - - - - - 1 8-(methylthio)octyl glucosinolate CPDQT-300 1 8-Methylthiooctyl C17254
M495T36 10.7179762311752 0.000143978999479775 0.00216450216450216 0.000775073762309393 0.00565386624040257 1 1 1 1.57821233114791 Sc:Vv 0.381808025089227 0.2203397698164 up 11520 M495T36 495.199873555748 495.197316409091 495.202151746877 36.269 30.632 43.356 22 14 30777 12693.7977673213 1663.06868471418 5321.54097323947 4483.24740203857 3801.77763433042 4646.47440052032 8369.7285 10030.606 20651.4790322581 11158.472 17617.0727352941 10928.5223076923 10021.4285714286 20092.52984375 9630.52175752048 4025.15110198975 10232.2720767212 4284.83518066406 3122.92641479492 8458.10012588501 38587.328 32530.8784 71626.0908857143 180068.273939394 89999 34357.8517692308 60 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 phytyl diphosphate PHYTYL-PYROPHOSPHATE 6 Hydramethylnon;Deoxylimonate;Bryophyllin;Phytyl;D1927;CB3717 C10994;C02027;C08852;C05427;C11717;C11737
M495T374 0.299172177603986 0.000457595064694846 0.00216450216450216 0.00181448403899403 0.00565386624040257 1 1 1 1.01897674740789 Sc:Vv 0.941470595851672 0.259097972563743 down 11521 M495T374 495.255576407124 495.251272057838 495.259474563045 373.5145 371.037 379.484 22 22 6151 4125.88222222222 3627.77500000001 3220.86538461539 8407.40400000002 4180.032 2573.77755555558 6579.75039999999 4436.81828571429 2317.07542857141 4329.63727272725 2366.91000000002 3667.33714285711 4333.89500000001 18517.1795654297 6642.18764705882 5579.70117647058 3391.22869873047 4006.81605113636 1002.93745454545 3311.83175936612 5030.63322222219 6917.87863636364 3844.51875000003 4995.70433333332 4507.83272727274 4946.54705882352 [M+K]+ 456.293 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M495T44 4.24691422949717 0.00127974607326911 0.00432900432900433 0.00401976344734837 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.02914838245816 Sc:Vv 0.364896994692728 0.0616626660311707 up 11517 M495T44 495.182293799382 495.180612172155 495.184516711314 43.853 41.078 47.459 13 13 11146 15551.559375 3746.04833333333 4531.19111111111 3545.65526315789 3343.15411764706 4584.08411764706 8088.72814285715 6463.40771484375 4354.04208936189 4930.15921274821 4735.37365722656 3879.78273688422 3356.34 2201.83166666667 8342.54093333333 970.772727272727 8870.60784615385 4092.80666666667 2445.47128397624 9221.65000000001 10450.0698401928 18126.555531311 15557.2066741943 14976.935729163 27949.8074242728 36858.9407708304 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Harpagoside;Kurarinol;Kuraridinol C09783;C17444;C17445
M496T189 10.6048589100038 3.86600224386432e-06 0.00216450216450216 6.82471297013705e-05 0.00565386624040257 1 1 1 1.60733950482272 Sc:Vv 0.27958982580467 8.68716180754841e-09 up 11537 M496T189 496.338859217605 496.337313761565 496.339934107777 189.2995 181.883 196.098 26 26 153854 46308.7200000001 88635.3443617021 24639.9574347826 76983.0527826087 53344.5357142858 49171.125 213671.95974359 218847.129464286 243336.001739131 273436.941074074 289511.665333333 212156.92325 240383.824275862 416818.714429907 328748.1 146120.68412 429686.519818182 276182.099030303 274980.498285714 378147.74516129 534277.073291667 571320.215625 926353.275230769 1622479.07894737 1081908.71393151 1019292.88123894 [1008][M]+ [M+H]+ 495.333 113 24 196 TRUE FALSE 2 score{0.9978}adduct{(M+H)+}name{Lyso-PC(16:0)}labid{n02627};score{0.9861}adduct{(M+H)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623} 2 score{0.9978}adduct{(M+H)+}name{Lyso-PC(16:0)}labid{n02627};score{0.986}adduct{(M+H)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623} 1 2 Lyso-PC(16:0);1-Hexadecanoyl-sn-glycero-3-phosphocholine -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules -;C12140 -;- -;- 0 - - 0 - -
M496T207 9.0122253296753 0.000381222487237211 0.00216450216450216 0.00158543784310148 0.00565386624040257 1 1 1 1.42430332372682 Sc:Vv 0.169719688241117 0.0243032433979331 up 11536 M496T207 496.338615698973 496.336247899868 496.339613266106 206.839 201.402 212.093 20 20 153854 25642.99025 46286.0119189453 15163.8665 51361.3018181818 35695.6658823529 36018.0233333333 106455.169478261 146413.535 153890.49156 173523.063 181784.708724138 155371.829038462 129295.300740741 139369.985370138 192199.6461 81376.3278461539 300225.786 128633.055172414 131185.670666667 156106.94426087 340427.333 348153.0041 394941.682105263 573058.56640625 83632.1851348877 121943.817313153 [1007][M]+ [M+H]+ 495.333 118 10 322 TRUE FALSE 2 score{0.9912}adduct{(M+H)+}name{Lyso-PC(16:0)}labid{n02627};score{0.9826}adduct{(M+H)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623} 2 score{0.9912}adduct{(M+H)+}name{Lyso-PC(16:0)}labid{n02627};score{0.9826}adduct{(M+H)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623} 1 2 Lyso-PC(16:0);1-Hexadecanoyl-sn-glycero-3-phosphocholine -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules -;C12140 -;- -;- 0 - - 0 - -
M496T227 17.2902341107209 0.00828353239237789 0.00216450216450216 0.0177977869768251 0.00565386624040257 1 1 1 1.40530491361233 Sc:Vv 0.20822130278368 0.0499166767659222 up 11535 M496T227 496.273369480202 496.271749306422 496.27667464154 226.637 211.483 233.549 13 13 63378 1934.42721557617 2054.11523640951 2928.11525535583 2950.85061536516 2594.49506774902 3356.94259530527 12526.472 19341.4977096774 24667.4542089552 17681.799 18390.444 16185.1454285714 16426.7651034483 14796.2810714286 3755.20841862605 2231.14314208984 7699.67405899711 2385.18806927021 2314.30800863413 6026.77519378662 38481.2705084746 12585.70005 4186.11352941177 147483.712892857 102607.785322518 26436.7767714286 [M+NH4]+ 478.239 11 1 50 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M496T313 0.14067266361165 1.12715165634788e-06 0.00216450216450216 3.01866105323054e-05 0.00565386624040257 1 1 1 1.45333869788485 Sc:Vv 0.537073676497688 0.166087068968983 down 11528 M496T313 496.112039613824 496.108247696216 496.11539687211 312.921 307.846 318.211 24 24 37602 127648.059933333 55200.7115000001 45638.2668749999 47054.7999999999 107106.269727273 78656.7636842107 84192.6321666668 88851.0667777779 39224.5668333332 31177.02775 26617.1994285714 43297.5655555556 35486.9616315789 21094.8509803922 26576.195263158 18144.2235882353 35583.0489473684 19176.8731578947 99252.0116249996 53518.1472105264 20486.2801764706 13469.0665263158 9483.88179285386 13703.3658447266 6108.71692307693 16047.7756097561 [1006][M]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M496T32 4.29869960258671 0.000266433945455493 0.00432900432900433 0.00121178487300589 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.08111547534159 Sc:Vv 0.151240268150425 0.150377719228276 up 11538 M496T32 496.4183114267 496.415687482967 496.42260819358 32.372 31.122 35.229 20 20 7650 1557.11073197259 3793.99333333333 1451.32328192393 1619.441 1456.9248 1479.7274 1909.903 2118.0896 2293.19514285714 2554.475 1638.53694248199 2106.65 1694.99130249023 2123.99963636364 9067.62314285715 5870.8665 3349.45 5634.63 6286.17 1936.96273841858 4530.48375 12026.9421428571 16458.806 11736.0276923077 9325.90153846154 9082.15 [M+H-H20]+ 513.425 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M496T39 9.70135728253937 0.000350491598840886 0.00216450216450216 0.00148816530428758 0.00565386624040257 1 1 1 1.45191323244609 Sc:Vv 0.212941003520757 0.214939932432827 up 11532 M496T39 496.202262447292 496.19168832254 496.204122324647 39.052 30.051 47.459 19 15 14695 3320.30252309946 1139.4342 2401.66157894737 2133.47441809518 1063.78142857143 1938.4286410992 5667.1250625 3962.925 5325.05835294118 5732.81000577487 2755.13142857143 4881.06848840153 5588.41153846154 4465.85214285714 2592.04503321648 2143.03534371512 3202.73352895464 1846.44567871094 1384.36397879464 4145.46561159406 15713.94 11294.4759375 8571.70384615384 64423.8225 22105.3736842105 35690.6088918919 [M+H-H20]+ 513.209 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Validamycin C21293
M497T164 17.3742466270829 0.000424312759724739 0.00216450216450216 0.00171254552560376 0.00565386624040257 1 1 1 1.42435649267534 Sc:Vv 0.558080667706154 0.0730499807265143 up 11550 M497T164 497.140406812705 497.133407811385 497.141985605838 163.772 151.758 168.071 19 19 44672 11430.3288558157 6459.70243877835 6822.73395636143 19893.7548461538 9691.69811111111 8514.20592000001 55655.3803417722 117907.603090909 145745.612896552 127114.7325 156544.421935484 109280.5198 150739.8816 329697.389043478 10720.8250241961 6396.89388020833 14449.6764119466 12970.6169180521 5891.23028571429 1200.9016 59720.02125 260012.493272727 673640.919940298 131901.095454546 782989.37375 489117.870833333 [1011][M]+ [M+K]+ 458.178 [M+Na]+ 474.149 33 12 182 TRUE TRUE 0 0 1 0 - - - - - - 2 indol-3-ylmethylisothiocyanate-glutathione;eugenol O-β-D-xylopyranosyl-(1->6)-O-β-D-glucopyranoside CPDQT-434;CPD-14737 0 - -
M497T189 8.92730001207666 3.04394625787833e-05 0.00216450216450216 0.000263726427073512 0.00565386624040257 1 1 1 1.53011249111361 Sc:Vv 0.201640999010718 0.145305820654828 up 11565 M497T189 497.342071520929 497.338923359045 497.34407206993 189.324 174.133 195.53 28 26 22571 24406.7785714286 22691.556 6654.20090476191 22314.2426363636 18227.3988 27496.77 99522.6438977273 59506.2406666667 68111.1630000001 73063.4226923077 76230.8516129032 57749.415875 62159.8902068965 51996.0032068965 88423.78175 40258.0818461538 112038.911090909 71145.0408965516 74435.9862857143 103561.185483871 142152.59312 127632.465217391 255224.4825 278823.932745098 90090.399 283790.526101695 [1008][M+1]+ 113 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 11α,30-dihydroxy-β-amyrin;12,13β-epoxy-16β-hydroxy-β-amyrin;soyasapogenol B CPD-13669;CPD-16622;CPD-7610 2 Soyasapogenol;Soyasapogenol C08980;C17421
M497T207 9.22294528113279 8.94959821738858e-05 0.00216450216450216 0.000545490292390326 0.00565386624040257 1 1 1 1.50814050847475 Sc:Vv 0.150926405134572 0.0163082115775003 up 11566 M497T207 497.34208187457 497.341231233173 497.344421447249 207.368 201.402 216.85 19 19 39642 10401.2047668457 14278.446 3967.94666666667 18061.8134782609 11146.1972229004 9472.79517059326 34073.1821363636 38197.1186206897 42894.6026666667 44386.4821578947 51063.6577911377 48602.7452307693 37706.1034482759 37104.3502349854 51108.707368421 20716.50312 79243.2479999999 35867.2082758621 34306.3876666667 43029.5002173913 96983.7541111111 100209.53195 112543.508555555 151529.49 71839.9950000001 25433.2079206194 [1007][M+1]+ 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 11α,30-dihydroxy-β-amyrin;12,13β-epoxy-16β-hydroxy-β-amyrin;soyasapogenol B CPD-13669;CPD-16622;CPD-7610 2 Soyasapogenol;Soyasapogenol C08980;C17421
M497T262 17.9704230319325 2.60036800538899e-05 0.00216450216450216 0.000232844833506157 0.00565386624040257 1 1 1 1.56846380186797 Sc:Vv 0.146946226526855 0.0405961833696122 up 11556 M497T262 497.16232970484 497.16042308038 497.168644652694 262.3265 260.474 264.572 22 22 71715 9797.08860270182 9810.791047838 9760.6568998449 11650.3633333334 11818.37724 7060.75636363636 108545.262631579 117048.494117647 150062.227714286 146204.404705883 157849.784631579 117325.51875 124515.071578947 128514.147263158 7076.49400000001 6131.57934782607 33177.5625 10430.0481917437 4911.92705882354 8057.51999999999 125089.480421053 106199.404434782 416655.023727272 235034.641952381 222085.058 146785.237058824 [1012][M]+ 42 10 197 TRUE FALSE 0 0 1 0 - - - - - - 1 mycophenolic acid O-acyl-glucuronide CPD-14602 1 Mycophenolic C20383
M497T278 0.0724014971023772 0.000325757497793201 0.00216450216450216 0.00140754535154526 0.00565386624040257 1 1 1 1.67071585124893 Sc:Vv 0.287101028810589 0.127094863385643 down 11546 M497T278 497.098356370834 497.096196584899 497.101452257586 278.0125 275.71 282 18 18 10936 48648.0551000001 14428.2651111111 38507.802 12526.8024375 33456.0669411763 23451.3715789474 19217.3257142857 20048.767375 11746.5414545455 14230.0524705883 9550.54631578947 9777.04 11871.0525 17824.255178833 20301.4521818182 15037.9784347826 27861.4668999999 10312.7236 7047.67866275185 58506.9807083333 7329.05604771205 4277.73383497155 1758.49465942383 6774.06987762451 541.646987915039 3299.07672396573 45 3 233 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 5a,11a-Dehydrooxytetracycline C18296
M497T30 292.403273126267 4.73250535441234e-07 0.00216450216450216 1.69634345889713e-05 0.00565386624040257 1 1 1 2.40663552427609 Sc:Vv 0.116038897486785 0.113363260019816 up 11560 M497T30 497.214984771413 497.203721925896 497.217027245089 29.918 28.742 46.49 16 13 45996 657.401206970215 124.724166870117 442.877065321978 208.4885597229 693.272787094116 569.525051116943 38788.9768 29533.449 31354.3976470588 35813.7211764706 26575.3930740356 34586.3197727273 29344.4434705882 30546.7821428571 688.313887066311 498.966680765152 321.779860973358 421.204232692719 498.520993932088 816.364260792732 127730.823647059 164338.729285714 180787.189578947 129054.004 203182.1064 168113.310235294 [1013][M]+ 1 4 201 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Agrimophol;Picrasin;Astemizole C10671;C17049;C06832
M497T313 0.0623925986253938 5.7420746963627e-05 0.00216450216450216 0.000400650280149177 0.00565386624040257 1 1 1 1.82044982177543 Sc:Vv 0.69263019015934 0.0356621253290666 down 11539 M497T313 496.613078803649 496.606326400373 496.616061309895 313.2175 311.433 318.939 22 22 18136 56750.1187499999 22754.9516923077 19909.7144 26795.2308571428 51072.44975 38862.2898000001 47144.0445000001 35580.6562499999 16868.84 11547.564 9132.08883333332 18577.890625 16091.095625 4859.0330657959 16161.135875 8991.56240000003 20273.1013333333 8935.6708 46769.1377692305 24192.8788888889 1590.01222222222 3398.62594736842 933.827674865723 2902.95576923077 1184.59596061707 3433.22729492188 [1006][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M497T385 5.321569874696 0.00300223242278189 0.00865800865800866 0.00782817622413987 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.0612115617547 Sc:Vv 0.171211916436205 0.0799940973813959 up 11548 M497T385 497.125251186755 497.12339503622 497.13007127057 385.471 380.252 409.928 38 24 49378 35388.1869230769 21443.376 17289.01812 13229.8699761905 16550.0361 9522.37136842102 84133.7892000001 88791.8160000003 84623.9320000002 115512.482285714 92724.2736842105 89481.167368421 92601.3457894738 124103.235266667 13024.2027105263 9571.02646153849 9740.90869565218 11843.8515789474 31823.1394226074 25441.7495302947 207972.161052632 220746.296 38221.2258 228915.704210527 48735.0495238096 134667.021190476 [M+K]+ 458.165 57 11 70 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M497T424 0.0275914048850262 3.20644900206263e-05 0.00216450216450216 0.000273175513893118 0.00565386624040257 1 1 1 1.95306651498401 Sc:Vv 0.166621701921271 0.0459323487225174 down 11551 M497T424 497.146371093306 497.145423163294 497.147382637262 423.712 422.537 425.544 19 19 362777 1215620.28714286 2135843.67042857 1918067.50434782 445002.698 501710.727000001 506555.289576922 350456.482833334 288481.876421052 303507.0555 292952.790000001 277847.7 243024.825119019 323415.52732 402490.10251724 553955.674285715 307521.292 393201.25495 869566.01142857 212669.808421052 447846.4 51346.9082234701 37121.8872070312 67507.1791112563 65239.3404487942 57956.0816192627 58247.220489502 [M+Na]+ 474.157 20 16 480 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M497T492 119.663099288565 0.00166541276988646 0.00216450216450216 0.00492213623317123 0.00565386624040257 1 1 1 1.81256954519642 Sc:Vv 0.242915010990825 0.191348147956471 up 11553 M497T492 497.146385081468 497.136893975071 497.147553874892 491.51 485.267 507.785 25 14 282676 3688.69235768038 10815.5727272727 184.687199999999 3281.79354319853 3188.993004294 2586.11574554443 354860.734090909 270633.999705882 375099.648 250401.219999999 237623.194117647 258113.341124999 283782.508124999 154149.8625 3406.76551256682 2049.36053466797 4088.46965026855 2263.97535615809 998.641421669408 3980.96719039114 1268202.6039375 1054767.3675 15956.5415469899 244971.906666666 13740.7114664714 522273.290562499 [M+H]+ 496.141 85 6 417 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M498T189 9.37478026468341 7.92290274142446e-05 0.00216450216450216 0.00049892644633598 0.00565386624040257 1 1 1 1.48389024091576 Sc:Vv 0.271884625271033 0.253774492323832 up 11587 M498T189 498.344848064487 498.342078760874 498.3461675472 189.0465 177.137 196.338 26 24 4596 1306.18066666667 4173 3269.76646205357 4808.61130434783 4192.87672222222 3622.8811340332 7420.89699999999 19842.5050769231 13417.8642 16274.9655 16063.0253333333 12845.1019230769 12711.815516129 10684.9740833333 30216.833015625 8306.49860869565 23897.9822666667 15917.7138 5299.51294117647 21809.8916129032 29413.3539230769 79552.0947217391 53532.9285 40832.1186206896 11725.0542083333 31198.5090967742 [1008][M+2]+ 113 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1-18:1-2-lysophosphatidylethanolamine CPD-8355 6 20-Hydroxyecdysone;Ajugasterone;Inokosterone;Pterosterone;26-Hydroxyecdysone;Callinecdysone C02633;C08811;C08819;C08838;C16499;C16992
M498T207 7.18274120475876 3.24192497560758e-08 0.00216450216450216 3.51681584135433e-06 0.00565386624040257 1 1 1 1.49612498901796 Sc:Vv 0.209351633944479 0.20824416135866 up 11588 M498T207 498.34487698062 498.340981688857 498.348320060506 206.755 201.402 216.25 17 17 8202 2649.83070174507 3174.1234736842 2198.40244522095 3002.50335 1945.277 2764.55359368575 7362.15937500001 10659.7968887329 9709.93116037469 11645.9385269165 11407.1546521739 9808.37 6033.38187500001 10164.5111951326 12497.1017684937 4662.88 15760.375 6578.22326315791 7110.99034482759 9877.34650000002 20913.1366666667 22021.1767578125 27457.4385555555 29922.5683333334 17258.71875 20692.1042631579 [1007][M+2]+ 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1-18:1-2-lysophosphatidylethanolamine CPD-8355 6 20-Hydroxyecdysone;Ajugasterone;Inokosterone;Pterosterone;26-Hydroxyecdysone;Callinecdysone C02633;C08811;C08819;C08838;C16499;C16992
M498T262 5.43640763769575 0.000194917195381006 0.00216450216450216 0.000962470166356356 0.00565386624040257 1 1 1 1.17280125013412 Sc:Vv 0.116078877792186 0.0183223672245679 up 11578 M498T262 498.165029478839 498.16297608206 498.167311778181 262.196 260.474 263.461 16 16 19572 5190.27803308824 6623.09033203125 5554.31352424622 7937.2324848175 12923.2191467285 10801.4711265564 27691.7078571428 34456.3421052631 38832.1738 37084.9919999999 38424.5611764706 32451.0975 33254.8041666667 33009.1688125001 3571.4364 5857.51889648438 13118.4386666667 6797.97106075287 7984.73328208923 5741.44554138184 31432.4009375 28293.252 103678.620476191 61824.0700000001 57673.6225000001 39770.0315294118 [1012][M+1]+ 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M498T30 47.3526101768617 0.000418505887000033 0.00216450216450216 0.00169466069402228 0.00565386624040257 1 1 1 1.98093776794744 Sc:Vv 0.161024769030927 1.0916191247844e-08 up 11580 M498T30 498.218896109748 498.207894162962 498.219552104829 29.886 28.674 41.224 16 15 15379 2006.29 41.3242721557617 1292.312 263.430372873942 425.385432243347 176.623193359375 13517.1594444444 8908.095625 10206.3016923077 11563.58 11155.84 9723.96615384616 11092.3385238647 13912.3098214286 547.483847724067 667.613614797592 317.889265441895 222.582476258278 107.236270141602 46.8010348002116 39302.0512857143 54286.7895 58811.0828947368 43190.6933333333 63496.11125 54655.4717333333 [1013][M+1]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Validamycin C12112
M498T303 0.233356325204464 0.00143717586374672 0.00216450216450216 0.00438424406592375 0.00565386624040257 1 1 1 1.1011866889145 Sc:Vv 0.244465441824732 1.11224784460175e-08 down 11573 M498T303 498.117324933259 498.109998198635 498.122947108329 303.178 299.872 313.868 18 16 21188 30049.789125 20594.8111428571 83542.8127777777 27524.0232 38263.4571428571 17855.2914285714 16192.6695 17180.7755243211 14531.0539914086 13466.2797103882 12039.5468444824 16154.0985458374 15380.738394601 6114.41124999997 10637.31336 11170.374 6409.43793750001 8773.0317586207 10798.152 19709.8192499999 19746.3144958496 4090.81600000001 10821.7261352539 9713.74040000001 8158.29807681129 5712.46249999999 [M+CH3CN+Na]+ 434.108 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 LDS-751 C11601
M498T313 0.132611822150076 0.000311535080813781 0.00432900432900433 0.00136059359031487 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.35904477648522 Sc:Vv 0.587058961462522 0.0395181492092288 down 11568 M498T313 497.61466107698 497.608374682896 497.617983224626 312.722 301.278 315.476 15 15 3117 9365.77687499998 5173.78125 2220.14545454546 6542.72699999999 8987.92714285718 8419.54730434782 12770.3042068966 11605.5037 8180.56458483244 4947.6324734158 3698.43833333333 1654.43399999999 4846.33388235293 4372.92343139648 6921.08523809524 3069.23819999999 4056.98189473684 6911.13647460938 9692.55852194393 9171.16511111113 7642.15115017361 2969.30019293891 1843.90088249655 3720.99877929688 1571.62954711914 3425.40400133635 [1006][M+2]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M498T345 0.118748144708651 0.000328668929498428 0.00216450216450216 0.0014170005882336 0.00565386624040257 1 1 1 1.4368607176369 Sc:Vv 0.0965674815025035 6.41847700238384e-09 down 11572 M498T345 498.069818990531 498.067755885909 498.071876472311 345.107 341.633 347.574 20 20 16083 20179.2745 7474.22916666667 12853.29375 42252.7055333333 50679.5800000001 20621.6611764707 15141.0487500001 19415.1720000001 16157.799 14022.7215384615 14679.9608181818 16624.7205882353 16154.954 16011.68 10510.9857142857 29961.1693333333 16290.592 7238.707875 14970.2 12932.052631579 4395.93895176479 944.616911046645 2401.13291277204 0 3545.94556753976 3244.33321707589 [1016][M]+ [M+2K-H]+ 421.151 4 11 86 TRUE FALSE 0 0 1 0 - - - - - - 1 P1-uridyl-P2-phenyl diphosphate CPD0-1324 0 - -
M498T494 0.0566914299875157 2.06013833031691e-06 0.00216450216450216 4.49370062143524e-05 0.00565386624040257 1 1 1 1.81452193638954 Sc:Vv 0.222906945340444 0.0343513075044242 down 11584 M498T494 498.265647884305 498.263788958441 498.267156532136 494.1345 491.777 502.837 26 26 30838 136578.495083333 139580.1088 269117.9568 62528.0222608694 62400.8509090908 98521.7 58271.4306818183 53245.2179545454 58357.5121714285 55060.9508108108 56790.1462 33291.9 41662.9948285714 71006.6985185184 17927.4196666667 18495.8771428571 19265.1888 25406.6666666667 20774.32128 32809.4516129032 16002.990375 10483.2 12287.3142857143 6559.37352000002 11085.93 12110.2764857143 [1017][M]+ 144 18 150 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M499T205 29.4601411744175 1.78114987006001e-06 0.00216450216450216 4.14695857173426e-05 0.00565386624040257 1 1 1 1.79567206645762 Sc:Vv 0.384031127031738 2.57499224404534e-08 up 11599 M499T205 499.141248491199 499.140621721362 499.142712895637 205.4185 199.723 212.65 16 14 75131 21875.4502450126 12939.6664686203 8781.89695167542 6995.13237344065 8359.04972330729 9187.98836017477 49527.7405822785 139143.263333333 136323.7405 151049.599538462 171020.974928571 152213.856923077 120119.792 241133.334444445 14764.1887459591 9430.27573196976 14211.7226268223 8308.87060873849 4009.72855704171 10631.5195701862 96251.8237037037 307507.370214285 436375.322608696 297218.331034483 545519.3975 841696.920731707 145 11 74 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Benazepril C07701
M499T258_1 6.61599154498534 7.79454512584665e-05 0.00216450216450216 0.000493886767891833 0.00565386624040257 1 1 1 1.3809411773395 Sc:Vv 0.335116484864262 6.28584178753692e-09 up 11605 M499T258_1 499.176134517844 499.168964372312 499.180707041358 257.962 254.423 270.167 30 26 10783 4350.42333333335 14664.2460833333 6302.20499999999 15075.3974042553 4527.91114285713 10110.1079117647 17912.796 15155.6398125 17935.89075 27420.6283076924 34898.036516129 27257.7598076923 16035.9285714285 30631.6679999999 15028.1628 14400.4576363636 42058.2163243244 2657.07088888888 5001.93709803922 8877.56149999998 22891.2970588236 24783.5264347826 65308.5391304348 42167.3646538461 63786.8264999998 44170.164 [M+K]+ 460.217 63 3 106 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M499T327 0.252675742193814 0.00477583885997641 0.00432900432900433 0.0113479259249682 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.076200987619 Sc:Vv 0.276061433003888 9.61926095711733e-08 down 11590 M499T327 498.940099554081 498.934855907157 498.948455078835 327.3215 324.327 337.305 14 13 834 1274.90850000001 1670.59800502232 1083.08976527623 1669.91000000001 1457.02857142857 507.540599999998 645.162428571426 1078.12568664551 1388.41928100586 917.111034393311 568.652000000005 1005.23744855608 1100.71249999999 1057.4042857143 1309.72784859794 1753.72363636363 2706.26732 848.653826032366 2182.66100000001 2523.421875 1006.70644444445 1803.77125 659.354156494141 0 206.274117606027 842.56908416748 [M+K]+ 459.98 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hexaflumuron C18861
M499T346_1 101.482858156815 4.41415480940140e-09 0.00216450216450216 1.31976233199127e-06 0.00565386624040257 1 1 1 2.0320638380103 Sc:Vv 0.212140047172511 1.73126063478841e-08 up 11592 M499T346_1 499.000140962758 498.99523080261 499.001126019955 345.722 327.48 348.977 17 16 38629 1702.2775 1527.21273321854 1495.56856496711 2727.21533333333 1216.09462483724 1164.38598632812 39421.0695652174 56602.0220952381 66413.085652174 49933.6457142859 50261.6423181818 77436.194117647 52415.0558823528 54522.8326666667 1019.36886917917 1168.02731805099 977.140027497944 1015.65354120164 628.837850470292 885.516954923931 150763.5516 225491.83037037 74069.9455263156 285706.25425 129245.530428572 141842.889090909 [1020][M]+ [M+H]+ 497.991 4 7 115 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Cefazolin;Chlorantraniliprole C08098;C18454
M499T386 20.1059509631274 0.000412913881697212 0.00216450216450216 0.00167632199831289 0.00565386624040257 1 1 1 1.47083009808591 Sc:Vv 0.118700982994721 0.116004397869053 up 11598 M499T386 499.140955740791 499.135172756818 499.144674387951 385.551 378.922 389.597 23 23 232412 10541.5911612903 6678.66413333334 20265.9031818182 16225.65 14865.3296647505 23661.6396551724 233218.781999999 312589.727659574 214430.789999999 223354.248578947 228973.59155 226885.394210527 232387.726666667 229780.506631578 18345.3841071428 10950.9356134588 16821.5205294117 5770.69200000001 11389.3827590942 9283.3695 447105.144526316 492492.698947368 75369.3011739129 987884.962499996 92308.704714286 332064.184210526 57 12 216 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 6-Acetylpicropolin;Benazepril C09055;C07701
M499T41_1 6.23479227193587 0.00146978846320632 0.00432900432900433 0.00446058414091811 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.26170129713103 Sc:Vv 0.420854331169939 0.0530590984812754 up 11607 M499T41_1 499.19376253749 499.182747863269 499.196083990035 41.408 34.889 47.047 19 19 12093 5173.4621 6767.15181350708 3816.97625 1620.716625 2597.595 7135.67307692308 3084.347 8540.99964705882 14074.5922342936 10695.2606315789 12284.523 6387.22970588235 5796.74859259259 8523.5991 12478.7886841385 18611.3079824033 6901.25925 11927.8442887016 8483.94098455256 5257.43307692308 12620.9255806452 6351.80223076923 35087.0704 23290.7134181431 53774.32 37378.8733333333 [M+H]+ 498.189 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M499T41_2 3.74650262695077 0.00280746416092034 0.00216450216450216 0.00741078645167297 0.00565386624040257 1 1 1 1.03423096607804 Sc:Vv 0.178933456589278 0.147577094863367 up 11611 M499T41_2 499.232767297804 499.228795173342 499.237152195627 40.558 29.834 47.459 33 26 17489 12256.948 4971.19444444444 10762.4733333333 8109.4388 11280.745 8207.43 20316.8423076923 21876.3875555556 14153.6418333333 16502.484375 15700.74 19259.136 24445.81475 20948.893 10836.32 21896.311027027 5430.52270588235 10909.48875 8035.69066666667 9983.68981395349 53544.4121739131 22410.0130588235 62560.9084722222 22505.3417647059 89071.5571428571 62746.4714285714 [1025][M]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 all-trans-Retinoyl-beta-glucuronide C11061
M499T414 16.7068268561729 0.00120995230570574 0.00432900432900433 0.00384159040188559 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.4794883949486 Sc:Vv 0.11902702964673 0.0797945382770141 up 11600 M499T414 499.141791534179 499.139254469901 499.152210218524 413.6405 396.949 425.544 40 24 209196 9537.05200195312 108138.529571429 18822.4043478261 27797.4473684211 31140.1355000001 10129.1166666667 177533.446666667 183175.951800001 216608.638714285 173187.2 176015.695555556 200865.928421052 210365.821904762 224536.034 12273.7759090909 5521.61572265625 15316.4142105263 47979.1542857142 7145.57823529414 12843.1931578948 1296808.5508 1378897.8115 75617.7000000003 1819215.99966102 244906.129288889 813698.689756097 55 12 228 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Benazepril C07701
M499T448 10.4370292012916 6.99533230851354e-05 0.00216450216450216 0.000458899917327946 0.00565386624040257 1 1 1 1.49088019466194 Sc:Vv 0.203812844303729 0.197082250195498 up 11603 M499T448 499.161865564107 499.1592899549 499.165384168553 447.984 444.308 463.38 32 24 52382 9092.97511111115 43676.4536842105 24908.3263157894 13439.7924117648 9173.43494736842 10652.5230465844 98128.8684210524 94174.8951379311 85079.1326999999 44609.9868421053 85552.47125 89671.6944444443 97974.2709629629 96410.5429999996 14557.4577 9518.81 18077.0556521739 16530.56 10475.3935 11749.6884155273 323006.417586207 458605.873322034 176118.756363637 572662.680377359 153749.00021875 155907.972666667 153 12 139 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Calcium;Lincomycin;Talampicillin C12276;C14002;C11751
M499T494 0.0625262471655024 2.11535310168471e-05 0.00216450216450216 0.00020203254603174 0.00565386624040257 1 1 1 1.80346026845748 Sc:Vv 0.285112519755422 0.0594903164461722 down 11615 M499T494 499.268694018285 499.265784114223 499.270271221745 494.1795 492.35 502.242 26 25 8312 36559.89675 36818.4840000001 70973.4556774194 18337.4181818181 22661.8595675676 28287.3255652174 21435.7095 14953.906 17047.473882353 17254.599375 17435.5349428571 9251.48368421051 9393.21761111112 20341.1483243243 4833.42243999999 4874.16555555554 7796.39799999999 7533.0555909091 7295.83324324323 9492.49159999999 5039.66863636364 1618.74933333333 3138.38222222223 2200.36016845703 3181.40800000001 1043.87727272727 [1017][M+1]+ 144 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cyclic-3,20-bis(1,2-ethanediyl C14990
M499T501 0.282692864401924 0.000252228439619079 0.00216450216450216 0.00116201009584699 0.00565386624040257 1 1 1 1.04725740440734 Sc:Vv 0.458076000262288 0.261868613754946 down 11608 M499T501 499.222937123294 499.212494410192 499.22632217826 500.915 489.299 517.533 37 25 5632 23364.8234285714 13417.37985 15023.5425 32258.6339090909 28889.9399130435 49330.1041578947 52316.8324772727 22279.4808461539 42966.78736 21983.3961428572 16851.7744705882 44746.1338269231 35973.2929411765 12950.3 21733.1992033898 8908.33579999998 16232.5505833333 21691.5230392157 16030.2780967742 16581.1605806452 16988.4636631579 5147.98999999998 8633.87544444442 6384.67866666667 8362.60546170748 6797.03375999999 [1024][M]+ 58 9 188 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sophoranone C08719
M500T190 3.72025150522055 0.000181194601607953 0.00216450216450216 0.000910607068985472 0.00565386624040257 1 1 1 1.10062541656056 Sc:Vv 0.258846233067954 1.19061974049237e-08 up 11641 M500T190 500.311109792417 500.3031917249 500.314049895847 189.875 183.953 194.306 15 15 1456 2130.68743515015 3492.26782813439 2822.44668301669 2696.52225787823 1670.223936858 1769.5579155816 5246.49385714286 4736.15488372093 3915.42125 4537.61621052632 4936.715 2795.938125 2557.14 5517.48795890411 4001.71296296296 4765.82647058823 3549.99272727273 1857.00666666666 3451.78431818182 4303.86733333333 7540.937 8785.00948157677 8529.48036141231 20663.15753125 6695.69095865885 10326.1173040217 113 1 30 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T304 0.14657806128712 8.78896477739521e-05 0.00216450216450216 0.00053818676504081 0.00565386624040257 1 1 1 1.46764434043795 Sc:Vv 0.44985722893177 0.112561215657233 down 11626 M500T304 500.107428973401 500.104824814036 500.119264374992 303.547 289.426 319.724 33 25 8202 76733.9547674418 35898.6539473685 46757.329888889 25977.5936521739 56588.8516222222 45435.5673043478 43746.3714074075 32693.8163333332 20304.3157272727 18117.3016216216 9354.09899999998 20145.0656842105 23857.8319 14865.2378181818 17213.1426666667 15874.8725666666 20520.4779795918 32775.2256562501 9867.39637500002 16076.396875 11623.4810526316 20069.5092631578 8675.6389982804 27373.6763157894 5341.07500000001 13878.8762432433 [M+NH4]+ 482.08 17 4 1671 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T312 0.190879769164933 0.00302746379915658 0.00865800865800866 0.00787998492067388 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.13361128561887 Sc:Vv 0.469977106282426 4.87252174186792e-08 down 11625 M500T312 500.069222499648 500.059885817776 500.073738754181 312.048 310.302 317.935 14 14 8202 11979.026631579 46451.0297953288 7562.44342105263 36801.3540806362 18252.9108125 9623.45657142857 11507.5822222222 9960.65094339622 10612.8593103448 23648.6352539062 21648.9128618513 4727.05937500001 16960.3821052632 22378.3722173517 4607.77444444445 24859.9338150024 26011.7375201057 36234.3010654449 11574.5240416667 11152.7058823529 12626.3973913043 23418.8761402477 14104.4571024577 2508.10133333335 12013.358966603 21539.7892779182 38 1 101 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T313 0.0668570031609539 1.06752063307971e-08 0.00216450216450216 2.03433509994139e-06 0.00565386624040257 1 1 1 1.7859231476165 Sc:Vv 0.432523563410819 0.111040736682129 down 11620 M500T313 499.609176366128 499.605283898724 499.615711468143 313.204 308.377 317.549 17 16 4769 15761.9522666666 5364.888 5151.83304761906 11125.52125 13267.1298 13376.2387499999 8281.87515384617 4130.0245 3487.37685714286 3883.01518366887 2645.37459891183 6193.73007710775 8996.95999999997 4492.41801452637 4796.73000000001 5302.29482014974 5408.912304218 4868.61470588237 12736.1971578947 4015.95000000002 2630.04 2548.359375 1307.86938476562 1196.39025 1630.99125788762 1102.28708333333 [M+H]+ 498.61 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T346 8.28905349468559 6.46911347710974e-05 0.00216450216450216 0.000434862019155971 0.00565386624040257 1 1 1 1.33711514275162 Sc:Vv 0.17782062783767 0.178105146200423 up 11623 M500T346 500.002602726475 499.993160419668 500.004575671544 346.364 344.173 351.115 17 17 7860 2309.69890818876 1478.47647737202 1009.00927734375 4690.71238095238 4467.31689453125 3462.01345655653 9263.67188888889 14002.065 13984.256 13347.4581578948 10853.0272631579 16295.089631579 11395.4157142856 12052.8640588236 1569.67307642886 2459.84024999999 1823.87509797749 1189.10854797363 689.643869500411 1708.43833333335 30018.25695 44375.5679411765 11560.2166666667 52212.5900000001 28061.9445652174 29696.8576 [1020][M+1]+ 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T384 10.8983404092369 0.00140799281212932 0.00216450216450216 0.00431875071541989 0.00565386624040257 1 1 1 1.42022056242275 Sc:Vv 0.229492332055664 2.20296079149385e-08 up 11630 M500T384 500.14340411251 500.134914514451 500.146088971118 383.953 375.295 397.458 25 23 41448 9948.37516129033 6814.57815867457 5678.00470588235 6303.889 9956.21107700893 7416.59580392156 47298.1964210527 78991.7358620689 64728.3245714285 42925.6877777777 49493.5584 70688.4675714286 49916.9578947369 70479.6106904762 26792.6032432433 15651.02315 28825.8640625 21379.6545454546 13382.68 19097.8821052631 94232.5786500002 103265.412 19950.1529294527 191661.384899999 23920.28055 68644.7999999999 160 2 14 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T405 29.1914311944926 0.00137091944919537 0.00216450216450216 0.00424039172896275 0.00565386624040257 1 1 1 1.7035464834011 Sc:Vv 0.301462765657517 2.97511211380957e-09 up 11627 M500T405 500.115330780716 500.112196832902 500.118773523565 404.513 397.455 408.327 17 17 33492 5011.83436363635 1725.468 1702.11411764706 7209.98703703703 4499.19123076923 3840.21666666664 21543.4207058824 20575.1773035386 19397.8765869141 18915.5641479492 20359.5647379557 20938.2122268677 4718.05815384616 19358.7231599999 7423.75 2659.94181818181 9603.84000000001 8393.11111111111 4191.63500000001 5761.20266666668 117392.755894252 4186.69500000001 29833.5139465332 28222.6945000001 29781.111125946 13916.4916190476 [1021][M+1]+ 112 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T41_1 7.00795912958053 5.96076378220111e-05 0.00216450216450216 0.000410548914981479 0.00565386624040257 1 1 1 1.31091489134591 Sc:Vv 0.288388747295136 0.182558052638844 up 11639 M500T41_1 500.235232211693 500.232627399005 500.245141954208 40.7535 30.444 44.407 30 25 10590 4555.69333333334 1127.66767272949 2862.895 1964.939 3323.08515789474 1881.27176470588 8056.651 4438.1015 4460.988 6453.88333333333 4811.22593333333 9028.9122 7220.40677083333 4675.48 3520.16 4737.5412 1227.24983333333 1376.05 2288.68383333333 2346.67384615385 22226.30064 16016.848 27559.7738461538 7683.49221428571 30693.9512941176 17780.456 [1025][M+1]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T416 9.19963709125966 0.00430004258504805 0.00865800865800866 0.0104442705525514 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.20623814347805 Sc:Vv 0.167301688632509 0.163452742766128 up 11633 M500T416 500.14513285292 500.143395946252 500.155211357256 415.662 400.127 425.544 27 23 43819 16475.1428571429 20924.1357142857 20874.0410322581 7307.17223076922 9989.93414634147 8248.72275 41908.2073684211 50608.1319642858 38575.0665517241 48610.2890625001 38148.2183333335 60888.7382352942 41261.2949999999 45738.0394736841 4647.553 11539.7499975586 12198.1702251434 14826.0081632653 1580.832 13325.9624140813 256098.594849999 277711.06 21828.129090909 370526.786666667 56181.6932619047 115305.372 [M+CH3CN+H]+ 458.118 14 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 FMNH2 FMNH2 1 Reduced C01847
M500T447 7.15172923954609 5.65626389986973e-05 0.00216450216450216 0.00039725624056612 0.00565386624040257 1 1 1 1.29450796911885 Sc:Vv 0.137706580687901 0.138666787767397 up 11635 M500T447 500.165308516704 500.162977451718 500.167444232392 446.933 444.308 463.395 28 22 11278 8459.41508102417 10045.98 11392.7875 4421.80900000001 3191.13123333333 5291.21054342519 27814.2085 17351.73 23152.3922413793 19023.6 20900.8268148148 20265.4425925926 21368.0587777778 21536.8811578947 4098.39317391304 2357.04470588236 5543.22537931035 5002.24592391304 4110.63480701755 2897.88000000001 67555.1669565217 102707.209482759 44511.5919636363 122699.474117647 35101.1702372881 38579.6193103448 [1026][M]+ 28 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 7,8-dihydropterin-6-ylmethyl-4-(β-D-ribofuranosyl)aminobenzene 5'-phosphate CPD-10766 1 N-[(7,8-Dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline C20562
M501T162 6.10976806236174 0.00254728860017015 0.00216450216450216 0.00688862233313418 0.00565386624040257 1 1 1 1.33938597072956 Sc:Vv 0.18688878309045 0.166761536956344 up 11667 M501T162 501.229693802821 501.224967113841 501.235249575374 162.006 141.533 174.712 20 18 7518 12928.1728715163 2599.85152631578 3590.94047368421 6429.3023255814 989.853090909089 14514.3850572374 32231.4525 27931.708 20197.5341304348 32737.7594791666 22162.1879354839 26169.7786 34434.0528076923 32472.9134 5451.2595 18550.668162028 7477.65692307693 4200.858 2108.78838636364 15199.50121875 122800.108534483 68712.18328 39852.7369350857 36403.9139204759 47273.1297410534 64508.1781889263 [M+H]+ 500.213 33 8 25 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M501T194 3.64535290989679 0.0122005116401315 0.0151515151515152 0.0245115200534905 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.03451227365599 Sc:Vv 0.263987255621799 1.99444184875966e-08 up 11663 M501T194 501.193086304495 501.190982761149 501.195435384765 194.4 188.438 204.641 15 15 11138 19404.2344186047 19229.3227435897 49576.8833506493 14636.694 6718.74266666666 13593.4674736842 53396.0036206897 33124.4893333034 33032.5008277893 32164.3979668868 32624.1006950965 34972.7233853727 18479.1842105263 36075.6134713663 18804.2433555555 15092.07171875 15384.52865625 12886.7946191736 7216.44300000001 20112.3444671631 56972.4646153846 37526.9774444444 67629.6107406616 12547.6610625 130129.653825378 81411.4751180013 [M+3Na-2H]+ 434.245 [M+2Na-H]+ 456.227 [M+K]+ 462.221 76 4 87 TRUE FALSE 0 0 1 0 - - - - - - 1 1-oleoyl-2-lyso-glycerone phosphate CPD-15924 3 Oleoylglycerone;Vindoline;Hydrocortisone C03630;C01626;C12888
M501T33_1 28.7089941644751 0.00320385389260985 0.00216450216450216 0.00823158002959223 0.00565386624040257 1 1 1 1.57780290326673 Sc:Vv 0.113242873364595 0.0429696744420817 up 11670 M501T33_1 501.245969260321 501.240994701256 501.247936966404 33.035 31.025 45.34 15 15 68385 760.751598798312 1330.6175 1771.56604208265 2005.21585317758 1340.24667565028 1969.14456411508 18526.0804615385 21254.04 26499.7844615385 23907.2953846154 21366.5714285714 21863.3334545455 22600.6241666667 22051.5865714286 4807.49951693217 2469.13928252 2542.46728266202 3420.264375 3594.35076669546 1452.41751656165 11142.2115 5185.33416666667 100122.378176471 24732.9359292984 131690.730769231 90887.09575 [M+K]+ 462.278 2 1 450 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M501T345 10.4024923230584 1.78946359168453e-06 0.00216450216450216 4.15431819696001e-05 0.00565386624040257 1 1 1 1.48113092156049 Sc:Vv 0.226131826502467 0.179088338102552 up 11650 M501T345 500.996913705582 500.992330981074 500.999786742728 344.5295 330.176 348.977 26 25 10936 4326.94285714285 4495.97311428572 6832.05506666665 2948.22673684211 2674.57666666665 2415.62 10319.3815 17683.4876086956 16914.7188888889 20111.587173913 16184.5589565217 22863.9052631579 14909.9916 15165.525 6599.55193548387 5074.27555555555 9767.3857894737 2994.67124999999 554.57236550071 6531.84206250002 42492.6691304347 66121.8237037037 24589.125 80310.6606060607 37248.80925 40218.0717391305 [1020][M+2]+ 4 4 34 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M501T35 46.7235045995344 0.000329907136129539 0.00216450216450216 0.00142025565707616 0.00565386624040257 1 1 1 1.85193520062243 Sc:Vv 0.107621653838457 4.18378544386647e-08 up 11665 M501T35 501.210817209559 501.207633493055 501.212656564685 34.603 33.042 50.64 16 16 63404 359.109066233915 0 1545.80662626969 809.626204883351 108.150488138199 992.346623140223 19896.7373684211 24019.7335263158 26251.7871 23046.4688181818 20166.4152380952 20819.5033333333 24726.2516842105 23493.9717647059 3319.67635650635 1033.38347838907 7500.10477272728 861.540000000001 1302.38293816062 1128.12262142406 10897.579 22460.0084210526 120471.545133333 27365.9528421053 215459.352 129468.257777778 [M+Na]+ 478.221 [M+H]+ 500.203 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Ailanthinone;Castelanone;Simalikilactone;2-Methoxy-estradiol-17beta C08746;C08755;C08783;C11131
M501T405 9.47259197272423 0.015335157792355 0.0649350649350649 0.0296880372410206 0.0986486055616434 0.833333333333333 0.555555555555556 1 1.2394260876152 Sc:Vv 0.296518796816059 2.63010287783293e-08 up 11654 M501T405 501.111364138025 501.105787808121 501.114898879623 405.233 397.455 409.778 15 15 16157 2579.19000000002 5279.48571428573 5674.41925048828 5765.65714285714 2661.46616666666 4038.21249999998 14100.013125 11053.2694816589 13056.2075500488 11734.2730061849 11326.3365030924 12233.1527709961 6435.66166666665 19017.6822147369 7966.78230612245 9249.90439024391 7700.7315 3449.375 1545.48 3750.01899999998 64886.0945172991 67781.0593850272 22747.6428222656 44748.474880597 6352.15185714284 9133.61555555557 [1021][M+2]+ 112 5 256 TRUE TRUE 0 0 1 0 - - - - - - 2 2-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetonitrile;2,3-dihydroxybenzoyl adenylate CPD-12634;CPD-62 1 (2,3-Dihydroxybenzoyl)adenylate C04030
M501T407 0.017492073206368 1.25402405102757e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 2.02289229966289 Sc:Vv 0.423610437577527 0.197787398314298 down 11647 M501T407 500.934414914687 500.932682732024 500.936025987823 407.264 404.672 408.937 19 19 7703 8529.28000000001 9235.12181818182 2871.5175 12836.4847692307 17372.7253846153 26704.5511538462 8445.05093333334 4175.98657142856 5671.92779999997 2676.13199999997 4108.43333333335 8377.2036363636 10685.715 0 29955.7661538463 15831.0212727273 19734.3523809524 15396.2707692308 23230.0693333333 14880.3331034483 735.78427734375 748.141235351562 478.730546431108 197.177631084736 683.266562721946 231.606778231534 [1028][M]+ [M+2K-H]+ 424.023 16 7 66 TRUE FALSE 0 0 1 0 - - - - - - 8 BPH-652;D-myo-inositol (1,3,4,5)-tetrakisphosphate;D-myo-inositol (1,2,5,6) tetrakisphosphate;D-myo-inositol (1,3,4,6)-tetrakisphosphate;D-myo-inositol (3,4,5,6)-tetrakisphosphate;D-myo-inositol (1,2,3,6) tetrakisphosphate;D-myo-inositol (1,4,5,6)-tetrakisphosphate;D-myo-inositol (1,2,3,4) tetrakisphosphate CPD-9926;CPD-506;CPD-6742;CPD-505;CPD-178;CPD-6743;INOSITOL-1456-TETRAKISPHOSPHATE;CPD-6781 4 1D-myo-Inositol;1D-myo-Inositol;1D-myo-Inositol;1D-myo-Inositol C01272;C04477;C04520;C11555
M501T415 10.7113709093651 0.00370814579532213 0.00216450216450216 0.00926012534316107 0.00565386624040257 1 1 1 1.30647686807524 Sc:Vv 0.343984841271524 0.141965017135939 up 11658 M501T415 501.141567737213 501.139917767539 501.143086209815 414.7815 400.127 424.908 18 14 22838 6508.97236633301 6105.37075317383 7376.78105985201 7015.29839355469 6058.265625 5792.44784667969 24098.1949473685 19283.963631579 22461.333 30808.1340000001 20492.6688888889 44928.9751320755 41776.54164 25351.2733333333 6561.86006225586 5918.74085799508 7135.15825326102 10900.506263146 4406.50948486328 8567.93752670288 156951.8625 147634.2175 17346.856 196364.165517241 17279.8639411765 67239.5333333334 [M+K]+ 462.181 14 3 232 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 (+)-Plicamine C12254
M502T35 43.1745302369474 2.05746356455196e-05 0.00216450216450216 0.000198764167037283 0.00565386624040257 1 1 1 1.91419933093457 Sc:Vv 0.0956496542009437 0.0208607905728812 up 11682 M502T35 502.213415820054 502.211340810349 502.214566801242 34.906 33.454 45.211 15 15 23342 667.489716720581 211.118289723116 869.724967262962 545.482270592137 474.507236268785 672.075876140594 7684.21294117647 8791.37775 8449.42933333334 9106.79578947368 9083.68358823529 8008.77335294118 7103.60357142857 8883.26457894737 1873.41477336054 964.02817325592 1548.26142857143 1260.63540077209 581.892284794858 436.619008827209 9409.24783018868 9897.87255172414 34552.5499090909 11861.0931578947 68906.3333333333 36087.3066666667 [M+H]+ 501.2 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M502T41 6.34473168540492 0.0230539109495496 0.025974025974026 0.0420224544238534 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.02395128646265 Sc:Vv 0.428683389615926 0.0797069282949677 up 11690 M502T41 502.45786510049 502.454847027491 502.462771140253 40.83 38.428 45.34 19 19 2399 1660.425 3434.97342857143 1833.74007415771 3025.404 694.484186172485 2309.24666666667 1350.845 2167.90833333334 0 1748.7 1845.85 2295.57090909091 1978.2551908493 52.686474609375 4172.87499999999 3024.12 3341.114 4609.89 5384.6 2951.604 2976.40985714286 3259.40833333334 3207.75428571429 687.668952941895 2137.596 3321.6222 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M502T461 123.038833164839 4.94906460834163e-07 0.00216450216450216 1.7675226420819e-05 0.00565386624040257 1 1 1 2.36417926154878 Sc:Vv 0.715979900338302 8.92270932965526e-08 up 11675 M502T461 501.97914167485 501.974254162385 501.983079465879 460.802 447.756 467.775 13 13 3417 432.005626331676 465.414337158203 78.1624533913352 567.705459594727 202.469917990945 450.501040649414 423.532050000001 8591.23200000001 7579.86119999998 5201.50000000001 4986.69829411766 4920.01614285715 671.147999999996 1626.81352173913 1242.81365530831 394.955890473865 423.61376953125 629.984168643043 513.819056919643 768.163119229403 8766 9685.27956521738 7374.08000000001 12101.2382068966 4909.28761904761 4379.26999999996 [M+H-H20]+ 518.994 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M503T256 4.58250438930194 0.000210994888348968 0.00216450216450216 0.00101917292617864 0.00565386624040257 1 1 1 1.30277740967412 Sc:Vv 0.231068131649995 2.17121076421563e-08 up 11714 M503T256 503.20853989449 503.206945141221 503.211107424572 256.469 242.492 263.252 21 20 10352 23819.6610389123 22347.6896 40831.5892573765 12886.196625 14273.3302105263 33709.970028148 51728.0444444445 78114.4252394366 53810.0299595424 51410.9826314826 58422.2685 59922.4115384615 31858.169 47583.7811891892 10345.734 17290.84 29102.1925217391 18330.0762005974 11251.7904545454 29337.1808108108 79613.9600645161 61200.1196800001 56742.9552380953 93274.8781764707 74648.3254666669 107786.966958904 [M+Na]+ 480.219 63 19 27 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 PD C15552
M503T295 3.86571704998329 7.91092821200223e-05 0.00216450216450216 0.000498688832570738 0.00565386624040257 1 1 1 1.08927304851054 Sc:Vv 0.131330746049472 0.109428732340357 up 11713 M503T295 503.208968837282 503.207471605316 503.213078586647 294.9005 293.446 307.275 18 18 25027 10756.7283999794 12539.5016521739 16419.8898710363 12708.1893371582 13257.5285441081 11951.8688001131 42245.6521666665 37563.1919999999 30308.3734736842 40629.61 33768.5580000001 29387.421 35277.4400000001 28981.0455 17162.2604545455 12364.6875339084 19861.6783181818 9098.42647976346 5809.05901740579 6653.49624999999 80354.0297368421 76210.836 30198.8301176471 44182.1298947369 72796.8698333333 52849.3833333333 [M+Na]+ 480.22 86 14 70 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 PD C15552
M503T342 16.665259927558 6.45218617593057e-07 0.00216450216450216 2.08634611843374e-05 0.00565386624040257 1 1 1 1.68103148194988 Sc:Vv 0.276346686686497 0.157058634383959 up 11694 M503T342 502.88961522504 502.881147508266 502.893201216359 341.6905 327.283 345.892 16 16 5126 832.891666666668 577.328108354048 1210.21036987305 976.836764017741 718.617142857146 674.047499999998 2342.80899999999 2400.611 3490.05066666667 3157.15869140625 2229.99538461537 2595.71853846154 2104.41183333333 1253.345 679.540960693359 1673.21644176136 719.492062499998 404.873696067116 423.205580277876 448.35857142857 9713.75 13887.1478571429 5582.85923076919 18067.1676513672 7927.98000000001 10961.8171250001 [M+Na]+ 479.89 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M503T40 7.8412507425282 0.00454218063376017 0.00865800865800866 0.0108962288739274 0.0176845392272772 0.944444444444444 0.75 1 1.23707583372573 Sc:Vv 0.196516623365938 2.40695804621877e-08 up 11711 M503T40 503.203918258921 503.196194762602 503.207142149986 39.803 26.808 44.66 22 20 8182 3788.18760748471 2174.01109090909 3054.73114350263 1474.60561538462 2094.762 1946.1 9645.24533898305 6931.2 5742.75 8229.16666666667 10243.4339259259 9042.41333333333 9752.61867391304 6691.965 1796.99583333333 2392.99060270521 4669.380625 1528.4454375 1098.34988986745 3099.75088055929 20636.938 17452.51 47672.1322328904 15084.0514285714 2180.271 17205.3490408163 [M+2K-H]+ 426.281 8 6 37 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Azafrin C08581
M503T407 0.217040638664003 0.000788528597971541 0.00216450216450216 0.00276408191006303 0.00565386624040257 1 1 1 1.04668988769034 Sc:Vv 0.291355355687514 0.203700439617555 down 11696 M503T407 502.931122026935 502.92483778653 502.93768165689 407.028 405.486 408.842 15 15 2414 2460.47625 2013.76597086589 1278.53599999999 3161.49571397569 4841.98760000001 6049.95260000004 2521.6415 2079.92142857141 2506.64400000004 1740.78666666666 2289.224609375 3750.15666666667 1928.84440104167 0 6985.77231250001 4765.63129411763 7616.37800000003 5224.37105263158 5856.22000000001 4377.02579999999 0 0 954.079895019531 394.458508300781 226.764953613281 692.445087432861 [1028][M+2]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M503T413 0.228966652116418 0.000476081781606142 0.00216450216450216 0.00187514020313012 0.00565386624040257 1 1 1 1.18358269233995 Sc:Vv 0.233407182460052 0.193276728809866 down 11716 M503T413 503.292150074138 503.287872992106 503.295292890377 412.742 399.078 428.309 27 25 12645 15925.4345454546 26360.1485714286 22603.2568181818 63380.0888297873 31405.4085714286 30070.1011 20333.373736842 21038.5408695652 22688.9295652173 20969.2488 27454.1444444445 22302.6413043478 36768.8006349206 21947.415 37328.3903424657 20032.9769999999 23980.6982608696 12707.19 12274.0322173913 21532.4307692308 12685.9537894737 13122.3337941176 10302.0900000001 3768.79545454545 13024.769375 13879.8467436291 55 2 59 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Emetine C09421
M503T510 16.5882996534233 1.79501032921297e-06 0.00216450216450216 4.15431819696001e-05 0.00565386624040257 1 1 1 1.7825072162085 Sc:Vv 0.49880396935149 4.47381045393898e-08 up 11697 M503T510 502.966382743559 502.96277388696 502.969188460657 509.559 504.935 513.735 18 18 3838 1265.13793586282 819.688214983259 568.95935323964 812.4375 953.075978597005 1736.09 1707.03179999999 16876.5894000001 18071.4461052631 15605.955 14927.28 9450.35624999997 5563.70079999999 10595.04205 2155.25333333333 2642.60282389323 2820.77516666669 1745.17526065602 1373.08330535889 1770.32142857142 7227.42299999999 13898.4936 10694.5774736842 12343.54 17576.6249523809 18784.9022608696 [M+CH3CN+H]+ 460.928 [M+H]+ 501.955 90 3 167 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M504T162 0.202695560852184 0.00230436504922304 0.00432900432900433 0.00637219504182443 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.08249762818642 Sc:Vv 0.802444032616745 0.276351850752364 down 11724 M504T162 504.150052084265 504.148183234708 504.154512997906 161.6025 155.965 167.707 14 14 7518 8749.49111111111 13867.396956044 12808.5055172414 13646.4247619048 34489.9285714286 9004.57199999999 24602.80284 5987.12025000001 8377.3856 2639.5965882353 3065.44 7660.83466666667 23276.8287832087 8610.09685714286 32670.3663299561 34057.6749441964 27838.1771916929 12983.5502727273 5558.59961111112 49855.2535691695 10532.7365264893 15718.4554614258 17740.9491640727 18594.9714789757 22153.7686825707 26037.2714322408 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Cisapride;Flavonol;Tetracenomycin C06910;C04385;C12380
M504T206 10.6895400398386 1.90343240033779e-05 0.00216450216450216 0.000188214085204133 0.00565386624040257 1 1 1 1.66391131584224 Sc:Vv 0.311795917751077 6.82502774323618e-08 up 11738 M504T206 504.343969003957 504.336837554962 504.346276435423 206.097 196.144 213.279 16 16 4443 283.905009219521 1284.24779390034 768.878309362075 1477.98253109581 1116.71712398529 1364.43701889936 2453.834 2114.26953846154 2108.58545454546 2877.34153846154 3204.14352631579 2002.89523076923 1491.52705882353 1118.7288 1661.79354545455 1342.96187744141 1622.114 1403.14892307692 1558.11428571428 1803.19509169635 6686.22533333333 5758.69380952382 11321.5805882353 9009.09886363636 4465.39421081543 4788.52941176471 [M+H]+ 503.347 145 1 117 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M504T245 4.39358659151958 3.07242449203622e-05 0.00216450216450216 0.000265411423606685 0.00565386624040257 1 1 1 1.29345345811223 Sc:Vv 0.345792257716651 0.106237965784328 up 11736 M504T245 504.27848280046 504.269502591489 504.282215010734 244.625 237.476 263.242 17 15 2499 2588.46128983931 2471.56608581543 2292.63494318182 1436.2803 1155.84 2387.49514931127 2042.36606666667 2166.45312 2133.0378 3695.25810169038 4112.85137296978 4421.24841308594 2985.57 2005.3495 2601.83722222222 1984.28213333333 6011.98315789474 3135 1886.3333651894 2576.96105263158 8240.69956359863 9126.30064954256 4995.30055555555 6555.14629957411 3760.91444444445 6611.29522222223 [M+NH4]+ 486.248 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M504T374 8.48187507271522 0.00116318351153352 0.00216450216450216 0.00372732312485681 0.00565386624040257 1 1 1 1.43340191488944 Sc:Vv 0.160375270510137 3.15469932227218e-08 up 11727 M504T374 504.190796721606 504.185387711966 504.195629153041 373.603 370.865 379.484 17 17 11278 3290.21301269531 2016.95403731497 3188.05008443197 2827.34503353343 2355.29216512044 2632.08838095239 8875.86646153847 9943.89374999999 10983.5594 8652.89538461534 9279.82615384613 10079.16 9075.7152222222 12976.2390909091 5703.79468415913 3322.81442406064 3678.97000000001 5181.00996229384 2829.93823242188 3456.27093749999 9528.86715789474 7981.15837499998 36409.3921052632 44639.3659090909 40278.2357894738 34164.38875 [M+NH4]+ 486.152 3 1 47 FALSE FALSE 0 0 1 0 - - - - - - 1 mycothiol CPD1G-2 2 Mycothiol;Aquayamycin C06717;C12412
M505T177 6.26800159282801 0.00134762376919384 0.00216450216450216 0.00418332197789683 0.00565386624040257 1 1 1 1.32452831020129 Sc:Vv 0.643446051143894 0.103420329216857 up 11751 M505T177 505.128886304295 505.124545869107 505.133194210153 177.163 171.621 199.685 14 14 6493 5357.61809515184 2199.83494567871 7376.85512399673 3009.96368408203 1175.83411764706 688.875 1895.69999999999 9080.9560546875 23560.28272 12219.6533935547 12518.920125 5876.14822222222 7166.59962795092 8076.46043478262 15035.7617142857 4878.72986094157 4939.65079266092 9054.60400000002 1266.15582519531 17149.7463711825 9058.07366206728 17801.8145882353 25290.1875897436 15034.3278 51341.69675 34363.44259375 [M+K]+ 466.162 9 1 155 TRUE TRUE 0 0 1 0 - - - - - - 1 indole-3-acetyl-glutamate-N-beta-D-glucose CPD-9573 0 - -
M505T302 0.0711800709450903 0.000110509963117202 0.00216450216450216 0.000633479101106264 0.00565386624040257 1 1 1 1.57001953055772 Sc:Vv 0.293626388242163 2.1276750387608e-08 down 11747 M505T302 505.075889104669 505.071345223286 505.083301349321 302.089 300.141 311.429 22 21 85158 312228.215684211 76597.3687368421 313799.80975 61997.7330555555 107483.056117647 51241.2745000001 43499.1960000001 28152.09 30286.8949166666 28250.7335 24365.9171538461 15883.0598461539 30860.0645405406 18137.4608411287 36283.8624471029 9117.35333333332 29142.4886666668 20692.4753500001 12710.0833043478 78258.7675199998 39402.5338095238 25118.9676096063 11366.2505396793 39651.5844705882 14192.9592208862 7186.27090909092 [M+Na]+ 482.08 17 9 257 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M505T40 6.3082667432921 0.000213646665845016 0.00216450216450216 0.00102944420095896 0.00565386624040257 1 1 1 1.27210608964318 Sc:Vv 0.173611183876756 0.17064797764713 up 11756 M505T40 505.18411357601 505.179844228854 505.186300369801 39.682 30.598 44.106 19 15 10505 4679.9061132431 2712.70636307566 2874.09110173312 2382.15112050374 3541.06155700684 3281.17502632141 9745.9712 10488.1876956522 10714.58375 8767.83 12062.47032 7440.246 12954.59 9603.31126829268 4268.25411283053 2706.20198931013 7930.8899634225 2118.83511629972 2375.21001270839 1750.32 64023.2357142857 22967.289 31534.4577536232 17353.5805882353 12809.529 19280.4372 [M+K]+ 466.222 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 T-2 C09738
M505T408 0.316318645867565 0.0104928344829575 0.00865800865800866 0.0216504484057794 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.02050142600774 Sc:Vv 0.698385881558055 0.115435639987272 down 11746 M505T408 505.026973553052 505.022952467827 505.031300289189 408.339 406.816 410.568 17 17 5265 5157.39545454546 4426.88 1189.80225219727 4422.00235714287 4910.38955555554 3205.76285714287 14377.3532307693 12215.9813333334 5072.42788888885 4938.49428571426 2989.94399999996 6128.00000000001 5415.37464285713 437.8869140625 3948.44815384616 5088.27692307692 8019.89860000005 1993.93424999999 5180.73807373047 4272.993 977.565635681152 1752.0457611084 238.579650878906 1572.81591796875 680.316501193576 231.129943847656 [M+K]+ 466.063 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M507T316 14.8271608598009 2.09319594645007e-05 0.00216450216450216 0.00020095844534534 0.00565386624040257 1 1 1 1.54034519548649 Sc:Vv 0.294604186814259 0.0571460093622266 up 11788 M507T316 507.176426909261 507.172733914359 507.184306807253 315.991 305.76 322.926 20 18 46667 11076.3045043945 5498.81721496582 11563.5621826172 6040.89094736842 5620.85404052734 7038.31115722656 80977.2541052632 83686.071 58132.7579411764 57685.32 51264.9375 64545.7841578948 55861.5679999999 24270.9888666667 9909.83551025391 9497.91193033854 17943.8952713013 5853.5033846154 1956.81625000001 11043.0736363636 125288.848944444 56645.6799999998 143735.765555556 47330.452105263 163404.976894737 79277.8555555557 [1044][M]+ [M+Na]+ 484.194 36 6 460 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M507T334 4.25831825453038 3.01677478209748e-05 0.00216450216450216 0.000262145019313526 0.00565386624040257 1 1 1 1.16080547293542 Sc:Vv 0.383258865734327 2.29591244806277e-08 up 11777 M507T334 506.795814132399 506.789882088094 506.800704650967 334.169 328.662 339.9 14 14 985 1528.61785714286 866.560000000005 2898.49142252604 1971.39995 2550.25798416138 2036.15245361328 1974.99499999999 3640.2278137207 2805.425 1864.00113333334 2715.38289473684 3045.85742905561 883.650000000001 1537.725 2620.60531616211 1427.61272727274 2404.50873184204 1710.67922973633 2437.61601448059 1770.12 2559.71152877808 1397.83815789474 1700.93572727273 3120.04432678223 3164.681887978 1701.02199999999 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M507T337 0.257465787188766 0.00063601105311461 0.00216450216450216 0.00234186719432147 0.00565386624040257 1 1 1 1.15465591018714 Sc:Vv 0.0980458836071663 0.0948675393612955 down 11779 M507T337 506.884507615849 506.881791307925 506.888684338624 336.9635 333.126 339.913 26 26 4635 15031.0961470588 6299.81984210528 8150.66607142857 17111.4619 18123.1161904761 14229.89 10011.4986666667 11704.4848888889 9949.90263157898 11742.7167 10416.9973809524 11952.0941666667 9100.51333333336 9894.46299999999 8807.10399999999 14437.305 12001.8235 8502.97661538462 7739.74613157894 11189.9121428572 2835.32821875 1699.40571428571 6342.70000000001 5636.73925 3073.00285714286 5399.80736842104 [1040][M]+ [M+K]+ 467.923 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M507T40_2 35.7563521219557 5.13547357691781e-09 0.00216450216450216 1.34172806319606e-06 0.00565386624040257 1 1 1 1.90154622402044 Sc:Vv 0.166361610143426 0.119662502319831 up 11791 M507T40_2 507.199985625011 507.197106495793 507.201313127533 39.8775 37.508 55.031 18 17 24164 2941.1396938324 1038.75997041401 2309.36779108914 1445.4393888201 1524.40087451935 2073.5 29387.5701369863 20932.9732857143 30951.7538571429 26592.335 23395.0568421053 30987.5062 33041.5846808511 22271.4254545454 3942.62314208984 2862.61076961864 5857.07556315831 723.347400000001 3201.37213643392 2753.28941176471 89659.3855555555 123657.79469697 82570.2705208333 78376.645 67727.4340909091 90806.4537391304 [1045][M]+ [M+K]+ 468.242 10 1 72 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 2 Piperaduncin;Hydrocortisone C09829;C08178
M507T508 13.443586196318 2.17686796362073e-05 0.00216450216450216 0.000205269337253434 0.00565386624040257 1 1 1 1.59159954125617 Sc:Vv 0.354461244452352 0.0751642276822328 up 11780 M507T508 506.939282817697 506.937036422207 506.943035069082 507.911 503.175 511.595 13 13 3095 1067.31842041016 532.703351702009 737.28694152832 210.748315429688 501.790211995443 214.295201918658 10384.2699333334 6876.86319999998 7820.69386666663 6368.59 6464.69799999999 9330.71323529412 8947.23529411765 1827.66689999999 1997.29167480469 1573.30977037218 1163.83516737994 1559.00959688074 1147.59371744792 639.47206978176 13324.9966666666 11374.704 3591.24933333332 3872.21530151367 3129.78250000001 4198.79122222222 [M+H]+ 505.939 [M+H-2H2O]+ 541.957 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M507T515 0.0492772331341828 1.05304566843958e-06 0.00216450216450216 2.87429209933887e-05 0.00565386624040257 1 1 1 1.85085560498078 Sc:Vv 0.533721291925897 1.57928999160039e-07 down 11784 M507T515 507.12319448663 507.120847799467 507.127450176062 515.3415 509.616 527.617 24 19 6151 23168.8809411765 26905.8241538461 19828.5188181818 37094.1857000001 34314.4642105264 39139.4299999999 19294.8780799999 8253.12999999996 9205.42933333336 17954.7990769231 9256.95400000003 14017.0095000001 23281.5076666667 2232.84600000002 40728.8389305556 17070.062173913 25683.9219902886 40321.9944444444 40228.2488571429 28988.6816170213 7797.193125 3737.90927734375 2633.88004302979 3471.20686848958 2178.0982032189 2459.1074785505 [1043][M]+ [M+Na]+ 484.139 6 9 66 FALSE FALSE 0 0 1 0 - - - - - - 1 3-(O-β-glucosyl)-2-oxindole-3-acetyl-asp 3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- 1 Metaflumizone C18523
M508T313_1 0.0793983147777561 3.20427582951441e-05 0.00216450216450216 0.000273175513893118 0.00565386624040257 1 1 1 1.73781871219414 Sc:Vv 0.556571598553613 0.0538378074687409 down 11794 M508T313_1 507.59869068026 507.590037644501 507.602138898918 312.8605 305.262 317.303 16 15 4784 14007.9065 5637.71978290264 4558.67534637451 6737.12 14689.2141176471 12803.6592 11349.7764545455 6535.62560000002 3919.89491925921 3475.17044067383 2236.5450831822 6503.97716666667 9683.08946881975 2842.52174729567 6209.9904 4363.69713333332 4228.96861538461 7021.58311111112 12859.23295 4588.05558064517 5336.71929931641 3014.82625403771 642.367009089543 1967.17900000001 680.352442814754 1323.1755 [1042][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M508T313_2 0.338269425859998 0.00932459356097548 0.00432900432900433 0.0196257154486911 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.04990112892841 Sc:Vv 0.167041626729867 0.122438622220891 down 11797 M508T313_2 508.098513778268 508.094507500582 508.103896683794 313.0275 307.851 319.579 16 16 3759 21860.6695483871 12183.1533636364 18216.4496061906 15069.6699230769 23288.2492173913 16304.2385 17895.174 12571.1291111111 16412.1911682129 14980.0241317749 14952.1780297852 10319.2759090909 15550.5152727272 17032.5589319865 21468.0241533915 23310.7654073964 6219.15980000001 14888.5813043479 14930.172 21208.1490732829 8990.82470588237 14167.3534930685 2534.31500000001 21485.6936798096 6341.022 3406.39333333333 [1042][M+2]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M508T315 7.75927189624766 0.000274456865182446 0.00216450216450216 0.00123465100433193 0.00565386624040257 1 1 1 1.47687994634836 Sc:Vv 0.310725422915074 0.18942481729066 up 11801 M508T315 508.180839957641 508.17543821312 508.189640693193 314.703 297.021 317.66 18 18 12303 8560.29316828801 3481.52647058824 4231.20042105264 8112.05594437211 7715.54715670072 1242.15 24416.4037073171 20010.0558181818 30151.7571702128 15164.0535714286 20724.689106383 21490.7614736842 16044.9610526316 9640.55365116277 9175.05317101112 7963.62307692307 17642.045525184 8090.90110839844 3947.04984741211 12658.8027015099 53568.1778958333 20159.7784615384 44085.5415789475 13633.3854285714 45240.7612500001 32700.0788461539 [1044][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M508T337 0.322784744154056 0.00592818080565752 0.0151515151515152 0.0135099092328194 0.0286669397548059 0.916666666666667 0.777777777777778 1 1.02590046201439 Sc:Vv 0.248683249949635 0.15594737891352 down 11795 M508T337 507.88778437275 507.88458819545 507.890563895871 337.354 335.924 338.916 13 13 1464 1830.6850974343 994.241666666661 785.808000000009 2277.30386117788 2668.67142857144 1953.858375 2282.41882758621 1832.35833740234 1176.13735714286 1804.97625 1607.85031636556 1593.57076923076 1176.93495483398 1045.55833333334 1098.51818181818 1934.97595492276 990.735000000005 1394.46142857143 842.552556818182 1289.63 255.950387573242 432.51537322998 799.989445612981 1284.5186920166 249.239349365234 273.167019930753 [1040][M+1]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M508T40 13.0697256108315 2.89865161163224e-08 0.00216450216450216 3.34112225470198e-06 0.00565386624040257 1 1 1 1.57417663374873 Sc:Vv 0.181935145115182 0.179316787431336 up 11802 M508T40 508.202544962348 508.196491236253 508.204588830364 40.009 33.189 42.666 16 15 7714 2602.44972773961 1276.27062667044 1782.92814569888 2132.82196044922 1173.74833333333 2112.27670288086 9002.42304761905 13773.84126 8653.83035294118 11577.2936363636 11277.3661 7840.4400100708 11218.42715 9541.27613793104 2023.24244279128 2258.36836375361 3734.30960282035 1384.65760604195 640.828473227365 863.954 49433.3604545455 27878.9511111111 17072.34375 32647.1726229508 28673.2630434783 30064.8054 [1045][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 BMS-268770 C14123
M509T312 4.70116151469055 0.00163386894786016 0.00432900432900433 0.00485085788383635 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.17030420504309 Sc:Vv 0.432248440617092 0.255105609927239 up 11812 M509T312 509.095699723535 509.09020150047 509.103666720179 311.686 300.173 321.616 18 17 7446 24452.7855882353 7231.87971428573 7589.4642857143 7907.18857142855 13031.9522222222 15671.3058333334 25645.7915 29945.2360578265 12539.8387999999 27238.1134120396 22480.525163923 18162.0895135135 16415.9588571429 3850.2 6750.23649999998 14634.8905263158 12518.3117647058 13746.5913793103 12425.5333333334 23829.5647920881 37143.9512487341 22216.2835306021 26518.1546495226 8170.92289999999 34733.3720986503 40503.7612806048 38 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Nitrosofolic C19480
M509T320 0.177627764581406 0.00147680416765998 0.00216450216450216 0.00447494499978825 0.00565386624040257 1 1 1 1.09764948476168 Sc:Vv 0.302584875305586 0.2587734010908 down 11817 M509T320 509.171963035198 509.165075380522 509.173810183863 320.4975 318.602 322.26 16 16 71002 87434.3652631578 35525.28 245894.22 52726.6619375 73536.5585249999 34983.5623255814 15609.3979 19507.9928428248 8718.6325 15382.1197894737 11394.17555 23563.765 18673.6824642857 21254.2785259046 12769.47375 9784.39000000002 60091.8642499999 15818.3892857143 7655.17352294922 48643.5295454545 41070.8977950247 41552.3166166607 16947.3361575478 30373.7681647407 14069.5214584351 21478.7099577251 [1049][M]+ [M+Na]+ 486.184 25 3 317 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Haplodimerine C10691
M509T337 0.288728807114592 0.000763722706799922 0.00216450216450216 0.00269720334387482 0.00565386624040257 1 1 1 1.05157271754053 Sc:Vv 0.159065225702489 0.158448594872065 down 11807 M509T337 508.883345547096 508.881329410524 508.892936291182 336.8725 324.414 339.913 22 21 3101 9664.25 2602.22444322374 3080.78750000001 6722.98578947369 7280.65999999999 5814.594 4692.185625 5742.0909090909 5469.08378787879 4057.8 5154.69834999999 4337.60162499999 5968.8577 3768.48599999999 4762.51999999999 4495.700625 5153.92000000001 3757.50333333334 2777.50129999999 1622.39999999999 1510.75427425609 1986.17078857422 1782.61176470588 2985.6379699707 1300.95000000001 2766.65902031793 [1040][M+2]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M509T34 4.70051445435783 6.29524857568569e-05 0.00216450216450216 0.000427081578213137 0.00565386624040257 1 1 1 1.10033523923224 Sc:Vv 0.220749141815044 0.213231140264357 up 11824 M509T34 509.403302240153 509.399181356014 509.406551572078 33.968 32.438 37.035 18 18 4486 556.361870659722 1249.992 672.861388206482 709.110909090909 971.1 991.86909090909 1592.2114 1954.3458 994.97040271759 1300.02485332489 1172.98109279979 1131.42 1559.93096485138 1132.704 6596.99116666666 8581.51357142857 2156.86636363636 2223.68125 3205.54833333334 766.370909090909 2362.64357242584 4293.316 6724.77555555556 5605.4075 4703.43428571429 6115.50544827586 [M+H]+ 508.396 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M509T384 0.153192094225845 5.00063063472417e-06 0.00216450216450216 8.06480306892347e-05 0.00565386624040257 1 1 1 1.44865083260056 Sc:Vv 0.17346344052474 0.136437811040164 down 11813 M509T384 509.126001260872 509.122672687066 509.130077557028 384.136 382.281 399.855 16 16 19480 78685.0374999996 30175.236357143 61344.8905263159 44321.76 55196.9 80518.9444444444 48943.8859000002 39376.6343383789 37102.0983398438 25085.8378 35579.2079515959 32150.05 35860.2348247327 33011.8810882568 48190.829142857 37052.379 21517.9007368421 17482.7774999999 30739.5516401018 22618.7 16411.116156684 12837.6514689128 7620.88416883681 20581.9010526316 8590.1564555921 7639.78222222222 [1046][M]+ [M+K]+ 470.163 160 7 24 TRUE FALSE 0 0 1 0 - - - - - - 2 emodin dianthrone;eupatolitin 3-glucoside CPD-9558;CPD-14911 0 - -
M509T40 19.8910319533985 1.82732697319594e-08 0.00216450216450216 2.71947888909679e-06 0.00565386624040257 1 1 1 1.69187729468218 Sc:Vv 0.135410430143982 0.0846578177001539 up 11819 M509T40 509.215037886864 509.212424590377 509.217955054943 39.896 34.306 58.318 23 20 28219 3862.12166666666 1517.454 4093.856572681 2650.79384697808 3005.29613876343 4753.45 22971.1454705882 18513.3176470588 24482.968 22790.0329411765 26757.6155555556 27834.2823125 27432.9066666667 23649.2494736842 3887.09368024554 2051.17660840352 2848.586 2017.88 1639.30269559224 3199.415 121528.121035714 110892.5975 74420.4257777778 47783.8086923077 64925.9567857143 83191.0848 [1045][M+2]+ 10 1 515 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Demethylalangiside;Demethylisoalangiside C11813;C11814
M510T244 14.3041819630448 0.000789172032106497 0.00216450216450216 0.00276551284097648 0.00565386624040257 1 1 1 1.54776158218862 Sc:Vv 0.420794788096146 2.85282135738785e-08 up 11839 M510T244 510.282065927317 510.275072556239 510.289543041898 244 221.651 248.227 14 13 2392 4193.14034215415 5568.43852568836 5577.59198702299 1922.90657142858 5951.7024470738 6353.30874881229 6766.16832692308 8113.50369230769 7026.69868421053 5191.64761904763 10266.6438496908 11823.4096310933 2441.24728571429 11542.1987758436 3559.24636363637 10176.8165334066 4013.82095454545 5828.83237313433 3858.148125 7531.83197725736 22992.7956521739 15521.9129230769 10028.9684941218 22157.2984304717 3075.47058823529 12921.4557536055 [M+K]+ 471.311 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Terfenadine C07463
M510T321 0.230489583188677 0.00569062098404912 0.00216450216450216 0.013062208299388 0.00565386624040257 1 1 1 1.0153043662482 Sc:Vv 0.368500255878597 0.265370986199188 down 11833 M510T321 510.17406359056 510.164024477058 510.176637916609 320.784 316.645 322.164 13 13 20446 24838.7933333334 10388.95 65843.8875000001 9791.33959999999 23464.1306250001 10150.14 5300.09043478261 3887.77871428574 6485.61547619047 4918.42105263159 9985.50989583333 8845.28319498698 8388.90677083333 11095.7297363281 6305.92789713542 3822.399 17709.1452727273 6901.75654296875 4180.72104317801 15213.7075764974 18623.6261922201 12907.4835286458 6117.86236979167 12244.8682758621 4241.44824981689 8925.21080322266 [1049][M+1]+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M510T368 13.2338397726098 3.14252872123241e-08 0.00216450216450216 3.51681584135433e-06 0.00565386624040257 1 1 1 1.60533960678273 Sc:Vv 0.108662410539795 0.0871864042799403 up 11832 M510T368 510.155752986212 510.148947868418 510.157529713994 367.728 365.315 380.695 19 15 15350 2221.16457693917 1604.32069905599 1675.80271911621 1272.92275390625 3020.40770394461 1797.79067993164 14798.706 19444.1190624999 16187.9228181818 19536.4842105263 18014.8706666666 19667.6576470588 18856.3815 19320.5099999999 2391.13091023763 4793.93599999998 2750.34415054321 2638.07107925415 1834.60731697083 3464.18648420061 52187.5310625 35207.2466666667 38309.0666666668 32877.6000000001 34381.9805555557 19898.2418181818 [1048][M+1]+ 3 3 21 TRUE FALSE 0 0 1 0 - - - - - - 1 eupatolin CPD-14912 3 NIK250;YC;Aurantio-obtusin C11212;C13760;C10303
M510T38 18.9314273640689 4.23673553214018e-06 0.00216450216450216 7.23659403377145e-05 0.00565386624040257 1 1 1 1.75161892097359 Sc:Vv 0.21568836622178 0.199879419348345 up 11838 M510T38 510.218475381785 510.211242634357 510.22173037509 38.109 34.429 41.935 13 13 8940 2176.15918249833 485.146413017722 584.163052845001 551.416422091032 774.653987884521 1984.66253642032 11490.3416842105 10646.1060424805 6400.926 11959.2392727273 8995.5705882353 8061.79555555556 12646.3844444444 11839.3921052632 969.267999999999 2047.8196728355 3147.65566374126 769.293905157792 1618.32476967259 1825.48924144946 40953.8353076923 43585.6275555555 15612.3936 18731.4014347826 22345.5278260869 44827.9834285714 [M+CH3CN+H]+ 468.192 [M+H-2H2O]+ 545.234 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 dihydrozeatin-9-N-glucoside-O-glucoside CPD-4621 0 - -
M510T477 10.3457855813283 8.55573442580203e-05 0.00216450216450216 0.000527476505737569 0.00565386624040257 1 1 1 1.25883624327401 Sc:Vv 0.644753506847202 0.08764227047073 up 11826 M510T477 510.004120111662 509.997801403827 510.008804233619 477.363 475.176 487.625 13 13 2204 1759.01544587508 975.437940514606 871.372399371603 1098.421875 1619.71934925426 2545.46345055622 3134.21876190476 4386.64768421054 7341.376 7281.31445454546 6284.65875 17317.256 11705.7926428571 2991.34270985921 2014.87028702446 410.552973632812 738.66015625 1210.30320142663 796.294040679932 1003.73287963867 15650.5374193548 19511.7786428571 6126.75486956521 6617.20147368421 3996.7395 16065.7963421053 [M+CH3CN+Na]+ 445.998 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M510T509 26.4373672982945 1.48133491986356e-07 0.00216450216450216 8.45439546254169e-06 0.00565386624040257 1 1 1 1.75400815840189 Sc:Vv 0.255161537414703 0.0232978426651065 up 11825 M510T509 509.960927901149 509.957573202226 509.965468677865 508.764 500.395 514.147 19 19 9459 728.996232774523 870.047999999986 815.40211553159 2183.44200000002 1076.67000000001 1484.22795295715 23794.6841739131 21342.5916000001 20057.7370000001 17257.0393333334 17531.9644444444 21120.0825882352 26437.5005999999 9204.88923529414 2149.03914285714 446.981947157118 3080.76950073242 1820.02436998155 1671.56811523438 3816.57466666662 61385.3493043477 57583.9557931035 25114.6918499999 71011.9658765433 18491.2545714287 21383.9373043478 [M+CH3CN+Na]+ 445.954 90 2 81 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M511T155 0.19916691961964 0.000184805847658866 0.00216450216450216 0.000924186452966944 0.00565386624040257 1 1 1 1.22373536763742 Sc:Vv 0.41837997994812 3.54114005283222e-08 down 11849 M511T155 511.077290965182 511.070760264998 511.080980474627 155.4255 142.009 165.027 22 15 2392 4727.6229 5553.59642857143 4725 7635.16399565197 6528.33927777777 7508.5646923077 7444.07485714286 6872.27428571429 4497.07379150391 5609.66682434082 4649.58031972249 1770.41688888889 5563.91085714286 9820.36508627499 7995.41637037037 2143.43813333333 7407.17663636364 5148.11396 11382.2390008224 8405.69500000002 5461.50133260091 4225.72357177734 3312.52373504639 7775.478 2557.44580796186 14199.5896682739 117 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Compound C06491
M511T157 24.248628718042 0.000449944586032091 0.00216450216450216 0.00179139806907528 0.00565386624040257 1 1 1 1.65782379211495 Sc:Vv 0.411243642849696 0.246484338149366 up 11866 M511T157 511.219929926298 511.214315028896 511.227028893955 157.4005 149.922 164.953 18 18 13328 4840.0264 6262.53884745763 6568.39845 2330.56040000001 2709.51581250001 8029.9192195122 3868.2453125 6360.199375 5204.70513636363 3301.144 8397.87275757576 8084.43410909091 6624.72454347826 2201.53418181818 17076.4409213596 11695.1490592957 8263.13125 1742.3145 4602.97239303589 11685.98016 73507.7130894979 12945.816969697 110885.163417932 39553.3811187744 91346.5834939891 147166.416652006 125 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 N-acetylmuramoyl-L-ala-D-glu CPD-13529 1 GW C15623
M511T177 12.6432140042004 1.79633311911802e-05 0.00216450216450216 0.000182221643498452 0.00565386624040257 1 1 1 1.57504972024618 Sc:Vv 0.424207987457403 0.133096421876579 up 11861 M511T177 511.176918295141 511.174346341111 511.178505887924 176.627 156.088 190.069 27 17 15037 17641.75763529 28048.5774193548 16097.8484652905 9443.03775787354 8764.53553169652 10449.7555 66137.5153953488 116256.303292683 82515.177 114443.282051282 116957.046320513 43109.5447058823 32613.14375 61601.8129078935 14116.2534117647 26921.8379733333 34827.1241818182 8434.26794474834 1772.70739746094 26346.9215741158 112147.017947369 96753.5120544434 291523.039285714 99918.4807894738 113975.361882353 69825.6925 9 14 201 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Deoxylimonate;Bryophyllin;Glyburide C02027;C08852;C07022
M511T239 8.05530848139706 1.41545512198186e-05 0.00216450216450216 0.000156552265937353 0.00565386624040257 1 1 1 1.35095756511181 Sc:Vv 0.0511209576758903 0.0419437902114787 up 11860 M511T239 511.177512135734 511.176244885895 511.178805548329 239.112 236.809 246.625 14 14 32962 8798.89727783203 20237.5325237772 6415.48555339466 8893.4364146357 5990.91394042969 6777.78356933594 59440.2145714285 52423.7118499999 57775.1060714285 56132.7904 54089.5446666666 55788.534 60585.2401 56819.4885 7324.48361932664 5295.29871041434 14671.3094444444 24494.1372272727 1851.8239432887 10965.6904921759 178782.058 130136.182 43156.3895984996 104156.761142857 95421.96 108619.1115 [M+K]+ 472.223 124 7 229 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M511T314_1 0.189031224636511 0.00514868308154609 0.00216450216450216 0.0120344069562102 0.00565386624040257 1 1 1 1.31130851379463 Sc:Vv 0.24173653802792 0.182360477782379 down 11842 M511T314_1 510.59589071 510.590887609061 510.603551933709 313.537 310.759 318.024 13 13 3257 12308.360727946 4080.03409090909 7178.79944661458 2897.25884615385 4969.01771428571 4876.22100000002 4247.2857142857 3220.80984615385 4859.34407552083 3696.514453125 3075.48388671875 5665.44 5641.33651123047 5124.95197550456 4652.22022222223 1719.56385714286 2384.7525 2828.20766666666 5027.17199999999 6607.321875 1608.36060000001 2950.1088684082 742.96089070638 3477.03061523438 199.96885172526 2587.57839355469 [1050][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M511T34 9.76070917075109 0.000818028615679925 0.00216450216450216 0.00284122967047234 0.00565386624040257 1 1 1 1.43263543324392 Sc:Vv 0.207618224528606 0.169193476771128 up 11867 M511T34 511.230303271753 511.22683376278 511.232808694692 34.0865 32.254 39.45 14 14 14337 5577.40016937256 425.798095464706 2323.03159362391 1983.96458943685 762.432335685281 2329.26802020603 9024.97292307692 11546.1293333333 10565.3415652174 6490.40138461539 8774.140125 12227.215 11225.5031578947 12545.881 4348.65560776847 2737.09904670715 2577.11383363936 1107.68565792508 1631.6983487871 2389.86797597673 53588.5930588235 73595.1184347826 8589.52831578947 20130.0034285714 11111.0111111111 40459.7238148148 [M+H-H20]+ 528.233 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Satratoxin C20017
M511T376 11.1885694058701 0.0158251355495239 0.00865800865800866 0.0304810155071678 0.0176845392272772 0.944444444444444 0.75 1 1.1253333018353 Sc:Vv 0.0801898280800808 0.0156949956498472 up 11855 M511T376 511.140692902802 511.132175199556 511.142419811318 376.0695 372.809 385.44 18 18 92619 18066.1759090909 9110.73283691406 7977.61024780273 7539.25422106291 8676.03555555556 7458.13349151611 67694.3657142858 78565.1040000001 83174.4671999998 80912.5199999999 84000.8330000001 76254.0184210526 80907.2526315788 80949.1884499998 6470.79001464844 5523.92823529411 14918.475 13505.6636363636 3582.04520089286 12607.1555 304971.804000001 411932.373749999 16861.6790578742 82932.7509677419 18200.1061626234 78412.87275 [1048][M+2]+ 3 6 116 TRUE FALSE 0 0 1 0 - - - - - - 1 8-(methylsulfinyl)octyl glucosinolate CPDQT-299 3 C1'-C9-Glycosylated;5-Formiminotetrahydrofolate;Glucohirsutin C18681;C00664;C17271
M511T38 5.42317438803955 0.000208924116237308 0.00216450216450216 0.00101291580808331 0.00565386624040257 1 1 1 1.23789432833227 Sc:Vv 0.176051798444588 0.175995880466817 up 11865 M511T38 511.194359132682 511.191580538096 511.197542170451 37.689 30.632 43.356 20 14 9230 9071.51444193522 2330.55564058744 3263.38212060928 2317.66204579671 3645.2328918457 3875.17739915848 6085.29688235294 6293.75808695652 6810.61333333333 3776.66133333333 5680.2466 5483.88375 6891.43411764706 4877.5535 5142.84605789185 3421.6494140625 3877.8219388326 2503.94290771484 1594.2889851888 4491.89730834961 15776.784 14664.795 38421.3196285714 41568.9375 37642.8 18217.5364285714 [M+2Na-H]+ 466.222 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 T-2 C09738
M511T475 4.10807154415946 2.60441618679086e-07 0.00216450216450216 1.14691026002372e-05 0.00565386624040257 1 1 1 1.20042105860513 Sc:Vv 0.321496857460612 0.201548208631695 up 11851 M511T475 511.103675469315 511.094851604485 511.106056869528 474.662 466.005 477.679 13 13 2967 3865.0664335552 5164.73811907087 3892.60384719436 3637.23541259766 2919.52360245988 3826.54227120536 9877.62320689652 14918.914 13817.3147272727 9004.14756756757 13929.7714285714 7449.51423809522 7193.23046153846 6580.46736842106 4650.42133532072 2924.89546203613 3812.16339829389 3447.71078410902 1426.5757545265 4668.31366749299 17775.7034265855 15120.2316 11046.3542727273 17353.3561714285 12776.6247619047 12888.3712258065 [M+K]+ 472.141 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M511T479 6.27382760241881 7.2491548699316e-05 0.00216450216450216 0.000470095498101411 0.00565386624040257 1 1 1 1.15693951415485 Sc:Vv 0.385002782661016 1.31620871044798e-08 up 11847 M511T479 510.989488100333 510.980950609166 510.993231103128 478.712 476.005 503.561 15 13 2596 2138.33935546875 946.497891939603 676.92375 500.377666666667 896.963203125 1749.18563964844 7511.61346153845 9508.56427659573 9312.42006896552 10848.55725 10427.12 9842.85279999997 17974.4925263158 4411.63152254545 652.188538461537 744.901918764467 771.434745788574 1448.76397000826 718.081292046441 1351.60231370192 17850.9392068966 18560.9860714286 8517.02819354837 12178.4089249321 5304.13590909092 8153.45376470588 [M+Na]+ 488.008 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M511T500 5.85662452822169 0.00204572230679723 0.00432900432900433 0.00581517339482954 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.22901552256413 Sc:Vv 0.547524106165388 0.0553525400666006 up 11864 M511T500 511.182979124498 511.181777737811 511.183871024571 500.3645 487.085 504.091 18 14 25012 2467.67854672387 14636.1423076923 6225.05517333984 3902.96601451527 2716.19505528041 3110.59290799228 18928.0664444444 14856.4480909091 16570.1703656515 15950.2209523809 15376.2098693848 45909.9978947369 47574.9504137931 29553.4455000001 6493.74709090909 2709.69399007161 3874.4296875 2015.73944091797 1932.29657451923 3295.8505483774 166415.695935484 78106.4228571426 43252.2668965518 72647.0085714286 49262.4959090908 93316.41 [M+Na]+ 488.194 58 6 157 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M511T509 6.43006121450858 5.55509005104434e-05 0.00216450216450216 0.000392469998120845 0.00565386624040257 1 1 1 1.34846350466788 Sc:Vv 0.174199799816833 0.0580760516637235 up 11844 M511T509 510.96012620009 510.956685750024 510.963120055736 508.764 490.796 515.035 15 14 3405 3264.29331461589 1075.32783325195 1354.438 2710.50232576069 1193.2200702868 1090.68379999999 11852.9677500001 11087.5714444444 10076.5362 8994.19736842101 10698.6768 8509.17333333331 7625.01552173913 6688.56779679008 2631.74304199219 1792.07509543679 3906.55459013439 2055.50037493025 1469.43915758635 2264.78733473558 21860.7809523809 20498.3738571428 8346.54644444439 9329.35760498047 5769.91010526316 6999.36750000004 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M512T213 4.00734859151458 0.00437845713857595 0.00216450216450216 0.0105942623128704 0.00565386624040257 1 1 1 1.04636526312278 Sc:Vv 0.258549725457509 4.94776312559357e-08 up 11877 M512T213 512.180923987937 512.179685322956 512.182454868633 213.0985 208.104 221.651 26 26 35891 64553.01978125 56412.0428571428 22735.5082352941 8928.96052631579 9609.06399999999 46498.5646176471 222108.822347826 137295.587876712 119063.545272727 122888.400869565 111664.534113208 133401.771098592 137234.59 96408.2182608697 100100.07 25995.5682 110261.97875 15611.6985714286 3235.91217391305 56914.2288 178163.197826087 118949.133333333 165643.573238095 276120.157833333 212582.715625 188958.952366667 [1052][M+1]+ 69 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hygromycin C17579
M512T34 3.75000644089621 0.00161883995701193 0.00432900432900433 0.00481596694701146 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.06611085222573 Sc:Vv 0.157112208817039 0.158024752396777 up 11883 M512T34 512.414278075012 512.412294339187 512.416697923964 34.072 32.342 37.46 26 26 26533 2113.37142857143 10593.9947142857 2788.536375 4909.1225 6988.87 6510.36166666667 11401.056 7671.47185714285 7833.412 8878.5 6958.035 7467.72307692308 9648.32888888889 8626.45666666667 30764.2321333333 45046.7394 12255.88 18014.6714285714 19360.5176470588 5439.329 16717.35 25109.3628571428 32459.05 33237.01725 31449.6 36468.5771428571 [1055][M]+ [M+H-H20]+ 529.42 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M512T375 6.98091758950135 0.012101476025321 0.00216450216450216 0.0243416687133788 0.00565386624040257 1 1 1 1.07112271084998 Sc:Vv 0.244104285583466 0.243543655255494 up 11875 M512T375 512.144263771156 512.137778700025 512.146829257348 375.417 372.809 386.117 15 15 20924 5197.17814127604 3747.24017944336 3243.06168084396 3039.52 3558.54968582956 3634.61699999999 16115.0033333333 34887.1704216868 23073.2736 21590.9219047619 19698.6825 21610.0294117647 18589.1750000001 23437.7903499999 4148.43022519066 2646.82095336914 5357.62211764707 4974.2261505127 2976.08658294678 5906.0630782278 66627.0480000001 92296.0030499997 7841.96168277138 19300.34115 7466.97760331003 18314.8250952381 [1048][M+3]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 patulitrin CPD-14909 3 OA-6129;OA-6129;11a-Hydroxy-7-chlortetracycline C17373;C17374;C21439
M512T508 10.8751191429596 1.55353537973364e-07 0.00216450216450216 8.60226824668742e-06 0.00565386624040257 1 1 1 1.46247333097348 Sc:Vv 0.209355300578805 0.0224890941539199 up 11869 M512T508 511.958071001786 511.954499004931 511.959881727956 508.253 499.109 512.246 16 15 2392 458.982511821546 373.283382249915 838.997388756793 425.384765625 717.560659969554 594.9375 7142.73000000005 7915.51277272732 8202.19087500005 6278.35650000001 6013.95272727271 8906.94999999998 8890.15 4499.98800000003 1404.2124 1065.53259437963 1762.18614807129 886.87350624486 501.637860466452 943.592071533203 13679.6896774194 14815.4657037037 6836.82250000005 6116.31856250003 4768.8222105263 4471.57605555554 [M+CH3CN+Na]+ 447.943 [M+CH3CN+H]+ 469.925 [M+Na]+ 488.971 [M+H-H20]+ 528.962 180 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pyridalyl C18484
M513T213 4.26365214865942 0.000804742362171736 0.00216450216450216 0.00280669117533465 0.00565386624040257 1 1 1 1.07607975553902 Sc:Vv 0.224210471854822 0.211053794866763 up 11901 M513T213 513.183989210986 513.181413459062 513.190485122945 213.177 208.104 222.26 21 21 8885 15293.81435 13080.2057368421 9880.248 3988.51902837339 3719.27035595122 11266.099047619 53706.5028695652 45748.2231818182 43232.4236065574 32182.7470833333 29868.404 32612.2639130435 47058.4818461538 28678.2733333334 25852.6542857143 6628.7488235294 30569.7701481482 4441.91777777778 1536.93008024796 14013.7214736842 44262.8619873047 35901.184 57445.92 71955.9533333334 38047.947368421 33820.8464569092 [1052][M+2]+ 69 5 103 TRUE TRUE 0 0 1 0 - - - - - - 1 pumiloside CPD-15042 4 Pumiloside;Agrimophol;Picrasin;Sodium C16723;C10671;C17049;C17731
M513T250_1 3.54696203816807 6.99604591656495e-06 0.00216450216450216 9.90994118566916e-05 0.00565386624040257 1 1 1 1.08313757381971 Sc:Vv 0.330152810660368 2.03609909964323e-08 up 11897 M513T250_1 513.156190292834 513.147502135522 513.158294907617 249.916 247.104 254.245 13 13 9793 6431.79244995117 6985.0712310791 8544.195 6497.69306945801 7172.66255696615 10308.8248483758 26179.2507692308 17271.9813333333 21592.9373333334 31723.2505144392 36111.4568237305 19343.994 33967.2372207642 13984.1186 9881.3196379009 8902.22089655172 17146.5025859632 6426.49736842105 5020.0076197574 13849.8138 52395.1409090908 38021.46 23485.7884210527 30659.9906921387 25107.0524437314 32998.2704761905 68 8 57 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 BMS-268770;Robustaol;Quinapril C14123;C09968;C07340
M513T257 7.11827838028928 0.000888544620446694 0.00216450216450216 0.00302606905868194 0.00565386624040257 1 1 1 1.26127317610177 Sc:Vv 0.262072198475871 0.256166487161523 up 11902 M513T257 513.192644799811 513.18789660976 513.198965944863 257.4795 240.895 265.23 28 20 21369 7699.16796363636 7085.88242857144 10636.0383349609 6035.6025 11833.8400980632 3336.65858333334 37498.25536 45987.755 42678.6064444444 40065.5455200001 73060.4576712329 40096.052 40311.7395 40832.8497599999 9721.896 10418.7515384616 18129.9224615384 14049.3681923077 7508.45699818929 10668.694233821 207247.984531915 93981.2060909093 29217.170628139 37764.6785454546 29946.8206394741 34502.4679500001 [1060][M]+ 63 4 116 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Agrimophol;Picrasin C10671;C17049
M513T262 25.4824327068246 4.83407650452407e-05 0.00216450216450216 0.000358323715683292 0.00565386624040257 1 1 1 1.79255545447942 Sc:Vv 0.482807891283603 2.02063953524223e-08 up 11894 M513T262 513.136132120019 513.134690066385 513.1461414496 262.455 253.282 276.382 21 19 79179 3791.56800000002 3895.89733886719 4274.02399668974 17936.113125 3239.75455555556 10535.0123076923 11308.2155294118 48970.5728333333 66365.964 71931.013888889 76752.831722222 50599.3092222222 35198.5619047619 98390.9725500002 9331.94000000002 7432.36712826 8721.9066666667 5096.93377017975 4123.22931805779 6131.49727376302 32136.6519473684 79453.9088695654 442337.028714287 175134.039952381 236454.074769231 145575.144 59 11 114 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M513T280 0.10963938126644 0.000538412105416939 0.00216450216450216 0.00206259730315639 0.00565386624040257 1 1 1 1.57404057267789 Sc:Vv 0.473368775349165 0.206743447187298 down 11889 M513T280 513.112254500347 513.106720235875 513.114098163249 280.3475 278.834 296.029 16 15 8202 14898.1479166667 7772.46342857145 10126.7439727783 7609.43731578947 8609.23411764706 21548.1538486481 18690.98875 20588.6596470588 8777.68783783784 9683.78057143268 4592.64 7398.56444444447 10366.6113 9505.83406515683 13782.981875 6998.40000000001 22173.7284210527 10012.0177777778 3977.13315716912 13303.6088888889 4576.57476298014 3250.02004394531 665.52079634233 7482.03488020463 912.413892473493 2209.92477416992 45 3 141 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 L-2-Aminoadipate C05560
M513T302 0.0587520787024044 5.58662814597588e-06 0.00216450216450216 8.64236672529452e-05 0.00565386624040257 1 1 1 1.72179202053023 Sc:Vv 0.533069537000538 0.113617707217711 down 11888 M513T302 513.093385945243 513.087762940738 513.101415370686 301.976 299.872 319.324 19 19 76016 104316.891 67852.61 152508.9276 73667.324473684 219656.486000001 56954.9499999999 36116.9039999999 18735.4103846155 17028.8064682904 14716.0791142857 9013.17749999999 14250.0055829216 12750.8131666667 6618.8850402832 14796.4858947369 20331.0025625 14089.4292405072 28859.9760000001 10681.0193333334 44403.9750000001 17803.6068 2972.83080000001 5208.13307189941 8129.73318518517 6744.00597785501 8392.93424179975 [1056][M]+ 17 6 310 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M513T310 10.0866975680827 4.3013041213863e-07 0.00216450216450216 1.58528001740247e-05 0.00565386624040257 1 1 1 1.43785314196738 Sc:Vv 0.204097214153286 0.205883991426496 up 11895 M513T310 513.156451871842 513.149600897355 513.157957209564 310.315 305.992 314.697 15 15 30681 5472.10858709162 8848.3749433245 9977.08803100586 10218.2748080167 7575.55798492432 8152.28407703747 60712.863 82166.0083404257 59187.2164 61883.6400000001 59252.0166 59915.3574210528 90859.6479069767 49032.5278947367 6571.97999999999 8013.17602386475 12421.9536699568 6751.64388427734 3986.33855719315 9936.96708025251 180130.156666667 141652.5398 67682.7008000001 123604.875111111 62132.1444545453 94827.6421874999 105 10 298 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 BMS-268770;Robustaol;Quinapril C14123;C09968;C07340
M513T33 40.9448009788578 3.75949597563886e-08 0.00216450216450216 3.81037880910225e-06 0.00565386624040257 1 1 1 1.97509713285229 Sc:Vv 0.139546836830076 0.13636310659136 up 11903 M513T33 513.20991492103 513.208372390465 513.214370553591 33.0025 30.15 45.803 16 15 35785 1172.63361111111 1393.352470994 2730.40480144604 1447.83892463235 3008.89833302652 1475.10271588494 25369.5952702703 16824.2256 23985.03171875 25437.1516666667 20126.177173913 23946.8168918919 21523.78845 24898.89 3672.79992666 2734.59176265492 6640.57532815372 1589.8160357884 1526.4065990448 2737.45829264323 49657.8436363636 81273.3914722222 98714.386 163917.18 117935.847333333 124222.335914894 2 1 472 TRUE FALSE 0 0 1 0 - - - - - - 1 β-D-glucosyl crocetin CPD-8663 3 Deoxylimononic;beta-D-Glucosyl;Glimepiride C04251;C19867;C07669
M513T374 5.84009760432032 5.61874315132825e-06 0.00216450216450216 8.65787198298378e-05 0.00565386624040257 1 1 1 1.31096145910934 Sc:Vv 0.135498781655383 0.0083101697269172 up 11893 M513T374 513.120080449293 513.118965334024 513.12296681609 374.213 371.667 380.084 13 13 32725 24041.30625 11456.7417422208 22116.4294166667 10604.6893659319 11665.9621204195 10265.3116030486 42206.3003200001 52127.0704782609 57238.626095238 61237.7304545455 59279.2463262649 56281.4783005487 56557.2260131836 63873.9478181819 11850.9748216712 14046.0458312988 12664.575 10556.1049388539 7951.90520178753 17379.7937011719 165397.415142857 137551.7774 92356.3832092285 96214.7907142858 108058.83 115072.070083333 [M+H-2H2O]+ 548.134 3 16 146 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M513T393 7.61688162501117 1.06646426471091e-07 0.00216450216450216 7.05862916289309e-06 0.00565386624040257 1 1 1 1.36321249365623 Sc:Vv 0.246937808746423 0.242562486066304 up 11898 M513T393 513.156206413002 513.155173212275 513.161389210586 392.586 381.726 398.663 13 13 15633 6905.72801513672 5632.77673339844 9342.08592917702 6286.89758439497 5786.89980061849 4319.28635475852 27915.9924090909 33665.1813103448 17505.0058666667 20733.47875 25101.89453125 35514.0428571428 21721.1352941177 20807.7588125 6973.55070713588 2413.29625 4331.13113693964 3546.64305392179 4150.90496428117 6784.47165055709 57764.5676470587 102646.523162791 42600.6000000002 54462.5223333333 53279.8892307694 50323.3775 26 3 54 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 BMS-268770;Robustaol;Quinapril C14123;C09968;C07340
M513T407 4.10889435823234 0.00858854395319438 0.00216450216450216 0.0183225387874626 0.00565386624040257 1 1 1 1.13176397487644 Sc:Vv 0.161799414419715 0.145713113308907 up 11890 M513T407 513.120314654728 513.119064796713 513.121669879918 407.284 399.515 414.326 28 22 338126 363645.986516129 234128.34578294 327321.600000001 31827.9078333333 46714.1346842106 62795.6490704572 593087.794749999 461794.318136365 373710.261363636 500674.938514285 387510.178571428 528910.210666666 580683.694516129 529216.1864 81139.2186315787 61318.7257826086 125755.03095 88171.4227177547 41817.3893410012 105040.609631579 662028.16 1255267.41858333 1279426.18055555 1794578.51368421 831149.814625 630651.366 [1057][M]+ 16 18 246 TRUE FALSE 0 0 1 0 - - - - - - 1 4-benzoyloxybutylglucosinolate CPD-12420 0 - -
M513T424 0.0960205464182468 0.000110497982435447 0.00216450216450216 0.000633479101106264 0.00565386624040257 1 1 1 1.59554262351188 Sc:Vv 0.229321909349018 0.0676538962667515 down 11891 M513T424 513.120531703443 513.11958402986 513.121182077512 423.868 422.32 425.996 19 19 242047 1430300.11619048 1527703.49886363 1348778.24307692 479799.289473685 527341.713000002 534631.9195 649772.845870966 454811.550724138 448827.347133334 335036.114401681 392102.610370371 342706.254074075 336161.957885742 423713.494482758 367378.863181819 256714.625619047 227119.399619048 406133.54181818 123666.2855 302211.2 112632.10519891 167450.614074707 121740.033338045 124041.452380952 117428.005226135 122829.845970154 [1058][M]+ [M+K]+ 474.157 20 11 256 TRUE FALSE 0 0 1 0 - - - - - - 1 4-benzoyloxybutylglucosinolate CPD-12420 0 - -
M513T441 23.4173435404896 0.000720867217503173 0.00216450216450216 0.00257998047981273 0.00565386624040257 1 1 1 1.6021345747209 Sc:Vv 0.256648705605396 0.248065855704527 up 11899 M513T441 513.177193088684 513.175632765847 513.179776244156 441.2175 437.826 443.529 14 14 47732 4891.31284586588 3732.66669616699 6096.34312716397 2227.2545 4069.90093703497 3410.86751034385 37395.6516428571 39840.6048947367 36677.1340000001 36636.13152 69274.774159292 43043.01304 41178.9768421053 41936.2748999999 3529.63287963867 4420.65537944593 5216.92529296875 3412.51663513184 3437.66189575195 5088.70393066406 234995.397999999 194465.15 19321.3186195775 189301.2858 25129.7557894737 102661.75525 [1059][M]+ 96 5 129 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sodium C17731
M514T249 4.57985196127106 0.00353840134752494 0.0151515151515152 0.00892150646426137 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.14938196894723 Sc:Vv 0.402218095716167 0.185402498103492 up 11924 M514T249 514.369826914713 514.365694648607 514.373171730699 248.648 244.841 255.467 18 18 3417 556.917799207899 1834.756 898.711681365967 2870.30300000001 3417.2883 1236.90398763021 3043.068 5104.20216666667 3748.81599999999 6428.92783333333 4795.61393750001 4593.1149263382 3367.34624999999 1035.29149999999 3898.73999999999 4991.86182352942 8872.89439130434 1616.7361328125 1316.62439346313 4825.02761904762 11698.6210526316 6685.69846153849 3773.01350000001 4319.58070588234 1125.62099860696 947.759535047743 94 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 26-hydroxybrassinolide;1-16:0-2-lysophosphatidylcholine CPD-12501;CPD-8343 4 25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide;1-Palmitoylglycerophosphocholine C11050;C11051;C19874;C04102
M514T262 12.386865173379 0.00047726431284526 0.00216450216450216 0.00187916829407961 0.00565386624040257 1 1 1 1.52359391407212 Sc:Vv 0.398163918764183 2.77476094761815e-08 up 11914 M514T262 514.140164253968 514.138389097251 514.1510165723 262.332 260.474 275.847 17 16 20974 4537.88723915502 1557.19152832031 1160.62138635972 7867.49520000001 2017.26649475098 2167.55825233459 4910.98457142856 16362.1588333333 19051.5767307692 19479.5788421053 20805.2752941177 14916.825 13551.2349545454 27616.8177894736 3833.313 3595.29942512512 3391.35616493225 2981.27722072601 2957.65940093994 1559.86713324653 8167.13272727269 26069.861263158 117881.525857143 50787.6985 60467.783888889 34304.6065625002 [M+Na]+ 491.16 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M514T408_1 0.0557199172301837 0.000144881566033455 0.00216450216450216 0.000777704117538297 0.00565386624040257 1 1 1 1.76687341410859 Sc:Vv 0.680034045344222 1.64347572763384e-07 down 11909 M514T408_1 513.965386756859 513.962983482618 513.96728163509 407.89 406.052 409.408 19 19 4858 6154.24000000001 6448.45999999999 1258.96199999999 9128.79909090913 12284.0777777778 14452.6118181819 11322.5827500001 5953.17800000001 4253.38249999998 3383.90000000001 1906.982 7863.66583333333 11836.2109090908 1062.06625027127 9630.36900000007 7858.33090909089 8227.85499999998 10811.2261538462 11961.6570666667 9263.75999999999 734.247688293457 0 478.51872253418 1586.81822509766 1148.9052327474 468.342254638672 [M+K]+ 475.004 [M+Na]+ 490.981 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M514T424 0.128855298304443 0.000140035113168972 0.00216450216450216 0.000759406284837456 0.00565386624040257 1 1 1 1.4721040059386 Sc:Vv 0.20294192133342 0.0493196893333606 down 11912 M514T424 514.123647519897 514.122559245226 514.125327419916 423.868 421.696 426.545 19 19 52316 298965.120000001 295003.115285714 259433.418461539 98726.4800000001 111662.434 114051.548 139817.88975 99350.625 97210.6763571429 89093.4637241379 82793.8546153846 77904.9963461537 77760.3937775985 79554.6740112305 74872.032857143 60065.0753333332 45894.1691428572 102819.795348837 23571.2657142856 88246.9260697675 32719.1904647827 43326.4112182617 35448.8760162354 27958.5863636364 33746.0571637835 30152.1172267369 [1058][M+1]+ 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M514T441 6.01892961629099 0.00335394425685606 0.00216450216450216 0.00853759188257081 0.00565386624040257 1 1 1 1.1787834889138 Sc:Vv 0.153596371309842 0.134845158441254 up 11917 M514T441 514.180195353146 514.177111860151 514.183262103135 441.393 437.826 443.529 13 13 11148 4219.90114339193 3523.10825892857 4325.67819630016 5616.55145568848 3892.45086115057 4742.92 11704.6809 11053.568037037 12213.74336 10662.8009411765 14108.4318636363 9512.16369230768 11919.366 8340.4478888889 2885.35803658622 3573.04880242599 3955.40922130238 2170.06999424526 2592.62168884277 3351.99514160156 57808.1084999998 43528.3333333334 7672.38240661621 41735.8087619047 10085.4288458573 28041.0480000001 [1059][M+1]+ 96 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M514T449 0.0653482352960223 0.00068577483579821 0.00216450216450216 0.00248693853932127 0.00565386624040257 1 1 1 1.4983147073434 Sc:Vv 0.221709604657145 0.221579318012654 down 11922 M514T449 514.260373441751 514.258765957131 514.261531829354 448.656 446.778 458.046 13 13 8889 28601.4179523809 31218.6189714285 109667.929982143 9323.36842105265 12110.2181904762 19098.5535 18603.7371333333 12704.8896 13119.4413157895 11685.1196831597 11700.2907855694 10159.30125 17482.2779605263 10609.2391401018 565.445200000005 4770.40296766493 4276.18807111468 3416.33865625 2769.25330461775 4089.75608062744 2697.76547475962 3157.13220868792 2114.09337506975 3741.09889003209 1817.62745783879 3468.24313693576 153 6 57 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Phoslactomycin;Epothilone;Progeldanamycin;Netilmicin;Glaucarubin C15710;C12039;C15823;C07657;C08760
M514T499 0.0191310005909702 3.05381372282622e-05 0.00216450216450216 0.000264065578608493 0.00565386624040257 1 1 1 2.02175241614363 Sc:Vv 0.165986058776667 0.0512618848432738 down 11921 M514T499 514.260549918333 514.258630724525 514.262330196198 498.622 497.048 502.671 22 22 29884 72120.8344500001 83620.9754545453 175239.262571429 20905.417969697 22593.7968421053 46150.709 50056.6635 41173.3158333334 41316.2941666665 43665.3199583335 36741.2281904762 31634.4702272727 32937.0834545454 48936.5052173912 7771.74504166666 6198.19461538462 8530.82299999999 8056.11521739129 7057.26736842106 10019.9033513513 2513.14651489258 2213.84461538462 1053.28444444444 1889.53099300987 2032.08889516195 2441.40813700358 [1061][M]+ 82 13 110 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Phoslactomycin;Epothilone;Progeldanamycin;Netilmicin;Glaucarubin C15710;C12039;C15823;C07657;C08760
M515T215 12.5525786293044 0.00780192417274094 0.00216450216450216 0.0169613946928468 0.00565386624040257 1 1 1 1.09398070637047 Sc:Vv 0.172730915160171 0.1381870898242 up 11946 M515T215 515.208587149029 515.2068572905 515.209818338099 214.588 200.117 222.661 15 14 43363 10395.5257241379 3605.55399615948 5334.24360598051 6465.998 2887.15667658267 3826.77571105957 86844.8739230768 64003.1664 59897.6361666667 64341.7029402985 49917.5518 60665.4750000001 60508.63132 47536.2960416667 4548.36019042969 2353.77978780995 4344.45258004325 2409.25589613481 1107.8310546875 8580.6892857143 70737.8415999999 31474.4434375 14314.6498718262 309573.80375 13386.0148213704 24221.3279090909 [1052][M+4]+ 69 11 112 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 all-trans-Retinoyl-beta-glucuronide C11061
M515T248 7.55587361240836 5.05939170563886e-05 0.00216450216450216 0.000368774136907601 0.00565386624040257 1 1 1 1.15555425547201 Sc:Vv 0.0553189166941045 0.025729027428143 up 11944 M515T248 515.208996177833 515.206688926182 515.214432984242 247.892 236.623 252.266 15 15 20505 10363.4913787842 7943.42558924357 11737.3324133555 8516.67825126648 6350.59791935484 8628.56588190252 49064.794962963 46842.3277419355 43372.572 40811.7666666667 44570.7376086957 46903.9999999999 48197.1391304348 41624.96 6147.50020980835 461.713999999999 11483.3900655111 6116.80971180309 4462.94811746349 6447.68743069967 54179.6920490265 61175.985 63126.2884390245 174770.430521739 103288.956540541 76006.7690909091 94 8 108 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M515T261 3.8539651431706 0.000481494907582642 0.00216450216450216 0.00189265651235344 0.00565386624040257 1 1 1 1.08660972558697 Sc:Vv 0.0702009725157919 0.058730558085044 up 11943 M515T261 515.208321624044 515.203867733163 515.21300625319 261.2345 259.112 263.242 16 16 12441 14126.1985185411 8232.021 15736.0390050551 3403.34285714287 12559.7358512878 8861.88285714284 28946.095 31762.6993333333 33863.82 30916.6265294117 33774.5754 31553.9408888889 33861.8937272727 28776.2342664931 9544.65522098541 11136.6398048401 10897.7777913411 7291.48251342773 4116.21599999998 6760.19662500001 67660.3025000001 57665.7221875 49389.6818839179 49199.1368 55330.3271163137 26172.949090909 42 10 72 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 all-trans-Retinoyl-beta-glucuronide C11061
M515T278 0.107329133816926 0.000309048594407505 0.00216450216450216 0.00135201648837356 0.00565386624040257 1 1 1 1.56815935465177 Sc:Vv 0.322267066985367 0.10019446624749 down 11929 M515T278 515.089246213416 515.087272152233 515.093156082892 278.386 275.444 281.371 16 16 6493 28793.2881764706 18330.9253846154 20360.3561739131 16115.9792005751 18195.7541785714 16983.4123050465 12990.186 9870.30515204536 5099.88749999998 5255.60786666666 7376.79500000002 7448.69227600098 7895.19183333333 11102.043 15045.6308235294 8625.85742105264 17691.66752 6466.74 3956.07833862305 40677.8216538462 6682.60690789474 3286.04099237351 1220.11680271315 5174.66400000003 1067.85146817294 2308.12609863281 [M+K]+ 476.117 [M+H-2H2O]+ 550.104 45 2 64 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M515T315 6.65600774374964 0.000185751136212408 0.00216450216450216 0.00092694232107355 0.00565386624040257 1 1 1 1.28199306668504 Sc:Vv 0.182769290019338 0.119057373030478 up 11938 M515T315 515.171847995681 515.169771575484 515.179199160525 315.443 295.566 320.554 24 19 18027 10301.5966256949 12338.1272 5415.69315384617 7730.31536395733 3915.65714285714 11134.742487793 32448.8320588235 28636.8468 46485.0406216216 47317.8882857143 42829.0293414633 44610.6157894737 42590.7066774193 34975.2115999999 11390.60984375 6992.18070833335 14053.1728484849 6785.30041992188 4612.58055114746 12339.0526569073 107887.8907 90888.8036842105 18664.8799999999 85048.52225 38783.0574444444 43252.6541176471 [M+3Na-2H]+ 448.223 [M+2Na-H]+ 470.206 [M+K]+ 476.209 36 3 287 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-Methoxyestrone C11132
M515T37 14.563584860439 5.9435809100742e-06 0.00216450216450216 8.90739425680732e-05 0.00565386624040257 1 1 1 1.63515374182525 Sc:Vv 0.202793943468508 0.196373789947266 up 11947 M515T37 515.223193688011 515.219822394487 515.228114676066 37.454 30.598 58.599 26 23 18113 2743.923 1529.9349 3113.62625 1024.07923076923 3423.98 3366.121875 12294.5776410256 13433.9408823529 9268.913 13121.55 17103.7206944444 12101.140625 9306.41183333333 12082.2918461538 3803.28922544207 2692.96670929591 3197.78851366043 1044.48 1812.528 4488.01818181818 30315.9338787879 46244.9368888889 53714.0977777778 15320.4658571429 62048.592 56978.0835675676 [M+K]+ 476.252 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M515T408 0.288880019328618 0.005527574379353 0.00865800865800866 0.012758026281272 0.0176845392272772 0.944444444444444 0.75 1 1.13932095150974 Sc:Vv 0.362625735412882 0.123490622192838 down 11926 M515T408 514.967016910565 514.96461686827 514.970586791792 408.1085 405.486 409.408 14 14 1807 4090.86199999998 3082.24000000001 1300.38096618652 3068.2575 3607.6009090909 4684.16292307694 2891.40452941176 2911.57113647461 1584.75312635634 2264.609375 2024.49137369792 3170.55999999997 3820.16312500002 1035.14604356554 4585.97454545457 3957.82307692306 4073.68472727274 4513.43142857145 4751.07 3367.14190476191 489.498458862305 753.512519836426 717.77808380127 2191.43615722656 453.98681640625 1386.10384453668 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ioxynil C18740
M515T417 0.185192250688525 8.45337105719072e-08 0.00216450216450216 5.99251871925671e-06 0.00565386624040257 1 1 1 1.2740693023621 Sc:Vv 0.109728496347128 3.15898999216063e-09 down 11948 M515T417 515.233123664646 515.225770357206 515.2348873168 416.649 413.666 422.305 21 20 9137 29884.64265 22748.5724761905 34187.52 27176.9515348837 24781.6837894738 36915.5696842104 13449.5083157895 13675.7635238096 13678.7085882353 11876.0558235294 10697.1035294118 11640.3282352941 14663.4564761905 10730.8898333334 11235.38 7103.595 12431.36 8150.56836363635 1388.68888888888 15323.746 12359.6677513123 12052.5433979034 6480.32615661621 7637.71043613979 6352.10995842429 10061.6928549374 [1065][M]+ 14 3 105 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Emetamine;Mafoprazine C09420;C18361
M515T447 20.5297411749988 0.000193917692338767 0.00216450216450216 0.000959146112253633 0.00565386624040257 1 1 1 1.59490445097785 Sc:Vv 0.211589951594878 2.11438586697096e-08 up 11934 M515T447 515.135811101021 515.133301709775 515.138223485363 447.2745 443.699 468.079 34 24 121941 7524.26526315791 26883.397368421 12746.5 12974.416 8838.88157894738 9445.58835983276 45526.5088235292 89304.0439999999 87813.3042068965 86856.5885714285 88151.8634285714 98563.5156296295 92748.010074074 101166.306678571 10070.0986521739 10734.53125 12943.402962963 7783.875 5441.21175000001 7508.13504000001 551743.979020552 452368.168724138 58800.6899999999 803974.378900003 133756.026551724 277870.612 [1063][M]+ [M+H]+ 514.124 28 10 173 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Calcium;2-Methyl-1-hydroxypropyl-ThPP C12276;C15976
M515T499 0.0239617487483041 2.57734705724269e-05 0.00216450216450216 0.000231311979786277 0.00565386624040257 1 1 1 1.96577384689573 Sc:Vv 0.178643401288465 0.0992196870010933 down 11949 M515T499 515.263277036329 515.261213848995 515.264612158444 498.554 497.472 501.657 19 19 8041 21107.4903636363 20954.6434782608 45956.7415238096 5051.57956521738 7152.28800000001 14741.0428571428 13499.91 10303.6442272727 10910.0490909091 13314.262 10084.5980869565 8577.28551724138 8908.07909090908 13028.7554090909 2988.12528301887 1925.0344 2194.50628571429 2531.958 2077.53898033729 1819.37543333334 791.513308438388 713.958992336107 706.968104044596 503.692434210526 747.097221042799 432.660212198893 [1061][M+1]+ 82 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Mucronine C10010
M516T212 11.1162593625949 0.00146906044804371 0.00216450216450216 0.00445952586822875 0.00565386624040257 1 1 1 1.28370380131594 Sc:Vv 0.211269778047276 0.195609754426168 up 11959 M516T212 516.211539744603 516.209059821117 516.220014370931 212.279 194.549 222.05 15 14 10521 1723.24826049805 2213.92294736842 1638.54586120605 2552.58922322591 1079.34408436651 1453.79021384499 25024.0925 17356.5589583333 13165.1809565217 17171.5760740741 14104.65 14417.04 17821.2840909091 13919.3066923077 4625.79758064516 1541.05 2770.24752044678 1746.27101334282 1123.20540618896 2351.6544342041 18586.89 10497.153190918 9144.26690204327 85907.0747586208 7478.7715890067 12699.6841111111 152 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cytochalasin C19953
M516T258 3.67209183890897 0.00316503725076537 0.00216450216450216 0.00815501708464792 0.00565386624040257 1 1 1 1.02570295545153 Sc:Vv 0.217484657435636 0.20479788465824 up 11958 M516T258 516.212478884498 516.209720230051 516.214196865688 257.843 246.953 263.861 15 14 6835 9280.67805553618 1636.365 5831.68406677246 7222.15080413818 9704.93951737253 3994.39578571429 15975.7245 11165.99664 7341.42166666665 12312.9458080473 13709.872 15172.8539130435 15628.3456 14160.7563478261 7124.04075863487 2214.6275 8132.82095336914 6763.65099455181 8885.35067427786 6120.87615094866 15675.996375 27287.1500308388 24631.3489655172 80071.1127169812 32061.5571891892 30918.1233333333 [M+Na]+ 493.229 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ryanodine C08705
M516T406 7.44047577241546 0.00637277294892055 0.00865800865800866 0.0143561394061044 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.25175519051003 Sc:Vv 0.319505789370146 0.032030734983354 up 11951 M516T406 516.093372220601 516.089376918543 516.098201528815 405.828 396.245 419.195 23 22 7518 6750.07631578948 3120 4266.88000000001 6281.06440000002 9997.98126315786 9538.22075 14972.9526923077 11033.491125 10425.4879583333 7652.08944827586 8485.88833333331 10865.8385 6739.19517647062 4726.91222222221 5563.23461538459 7699.22185185187 29958.7512857143 11920.2525 7160.34782608697 11818.4051470588 6071.85599999999 35205.3924881785 45272.2317581177 10260.0608571429 50489.698899042 44209.6927185059 135 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M516T447 14.1363148065363 5.45725488801177e-05 0.00216450216450216 0.000388148491944067 0.00565386624040257 1 1 1 1.56520680902385 Sc:Vv 0.0937296952548355 0.0291094626129242 up 11954 M516T447 516.139120414785 516.136404507439 516.140669153986 446.687 441.818 462.144 24 17 21969 4898.18232331453 6492.04499999999 3426.4125 3688.99428147536 5447.85506145771 3410.29842651367 25460.9364285714 22196.1671111111 18584.7638571428 20330.51376 18692.1425555556 19822.1913333334 21691.732037037 21522.5511428571 4655.95581665039 3640.19879760742 4000.86 4223.73564147949 3906.38465033637 3989.70008850098 122406.280533333 96167.0109310345 46956.5337037037 238318.852037037 40169.7033387097 55600.4376190475 [1063][M+1]+ 28 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bis-gamma-glutamylcystine C03646
M517T158 5.09763892491567 0.0113073882139681 0.0151515151515152 0.0230560116600109 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.02482153259712 Sc:Vv 0.432230933947114 2.87969210098314e-08 up 11968 M517T158 517.0722935218 517.063321007759 517.074296201556 158.287 136.89 165.027 27 24 13670 12834.5229375 45766.6278082192 85533.8514893617 7787.13285714286 23551.56028 47282.0528571429 24566.3472 76158.0362439024 71187.8779473684 49384.8448387097 72492.7483333334 60062.1038 23057.0654166667 92009.9531707317 2557.01082352941 5557.88795471191 2227.55038461539 5259.42 4235.90199186364 5660.50434782608 51769.4454473684 111534.567108108 62097.03 172179.293794118 18343.3726666667 68360.651147541 [1067][M]+ [M+K]+ 478.109 125 4 31 TRUE TRUE 0 0 1 0 - - - - - - 1 isorhamnetin 3-O-glucoside CPD-14969 1 11-O-Demethyl-7-methoxypradinone C06774
M517T205 16.842400931949 3.43828211276664e-05 0.00216450216450216 0.00028643647387381 0.00565386624040257 1 1 1 1.5147177303244 Sc:Vv 0.115445365285178 0.0876549225081864 up 11978 M517T205 517.237691629246 517.236594296362 517.239196895636 205.108 202.566 213.279 16 15 53883 10028.9334106445 7510.65266535832 9137.72340011597 5102.2517010498 5206.8543437611 7070.11646701979 75780.8411428572 89001.0530909091 63138.607875 76550.2962222222 81246.5013913042 71899.9290000001 74051.1347999999 88475.4627826086 7280.39782714844 4519.48537653143 9886.6129954945 5160.11654108221 2337.03975350516 4520.99764705882 96385.8125 92643.8478125 218434.153826087 110044.879829268 406074.371860465 108682.0651875 40 13 121 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 UCL C13783
M517T251 43.9869554989421 5.93644261958821e-05 0.00216450216450216 0.000409628977851304 0.00565386624040257 1 1 1 1.6891350536713 Sc:Vv 0.0684973697742485 0.0133601342307656 up 11977 M517T251 517.224488363234 517.222321306431 517.232804175716 251.03 222.122 262.213 38 23 262745 5614.67041320801 7480.51849999999 13310.0184615385 20225.8152272728 7845.48465863396 18836.9904411764 286684.996888889 282241.584 274394.056 262887.972222222 276157.466666666 314383.821818182 313925.052631579 264944.207368421 7789.4 5560.7975 34550.694220339 6742.77008342743 6663.40285714286 6837.2101875 619363.137695652 536736.118181819 124537.067619048 2352924.09043903 239214.276428571 413417.595789473 68 15 471 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Microlenin C09510
M517T343 0.210786466689586 0.000622869557440409 0.00216450216450216 0.00230919821014761 0.00565386624040257 1 1 1 1.22128671381564 Sc:Vv 0.163432282708664 0.162896012232475 down 11966 M517T343 516.848832442313 516.847117922598 516.8504327533 342.5335 340.313 356.647 14 14 2396 9525.78899999998 3345.77955979567 3866.58157348633 3919.41507692309 7133.07072222223 5807.51266666668 4007.79599999998 3589.11323076925 4709.02399999999 4123.5885445731 3646.63794736843 4647.23937988281 2895.78942857141 4511.88392130534 5777.77941176472 6563.34333333331 10409.9289411765 1687.13236363637 1215.17468261719 5953.85999999999 3452.11083984375 894.720000000007 2185.64454432896 1161.44649564303 493.284766564002 1144.130859375 [M+K]+ 477.885 [M+H]+ 515.841 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M517T351 9.06987701727748 0.00059811882475827 0.00216450216450216 0.00224400622345572 0.00565386624040257 1 1 1 1.46877644869808 Sc:Vv 0.09713128430583 0.093410733143657 up 11972 M517T351 517.130764628376 517.125725714057 517.133891201943 350.8045 349.073 364.065 16 16 17429 6025.35207693917 1679.82272727273 6012.75567892323 551.448000000002 2832.56628972834 3112.43809370561 19451.2397142857 19744.2820434783 23542.4280888889 17658.694117647 20489.9439756097 22615.0366666667 19896.797047619 19677.4285714286 4984.08285787831 13159.3235294118 6176.47519318954 7168.935546875 3512.31621424357 7495.71092478434 20160.6357142858 21991.79612 60986.7555555555 14327.5464375814 63346.4600000002 47884.132631579 [M+NH4]+ 499.103 72 5 21 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M517T446_1 13.2346420679939 2.08158946178106e-06 0.00216450216450216 4.50704370205523e-05 0.00565386624040257 1 1 1 1.62414845380795 Sc:Vv 0.12143938422052 0.119266320109108 up 11974 M517T446_1 517.135989955723 517.13396114617 517.141054046164 446.318 444.776 459.063 18 16 15379 3386.24975320567 3901.434 2487.71555555555 2371.2445304177 2604.845071966 1466.66821289063 15462.6535 11575.2306666667 11976.1364347826 11172.2676923077 14620.99128 12537.15456 12250.1530952381 14184.2782608696 2614.02678571429 2953.8913192749 3604.04534912109 3510.17230224609 2224.89081365412 3145.9503112793 60945.6484359741 50729.1200000002 22672.9284 96246.5427000003 30536.6600892857 38833.4145000001 [1063][M+2]+ 28 3 21 TRUE TRUE 0 0 1 0 - - - - - - 1 formononetin-7-O-glucoside-6''-malonate CPD-4562 5 1,3-Dicaffeoylquinic;Isochlorogenic;Formononetin;Dexamethasone;Carindacillin C10445;C10468;C16222;C08175;C12712
M518T191 17.5476834559464 2.30737938492113e-07 0.00216450216450216 1.08079121229154e-05 0.00565386624040257 1 1 1 1.81457749704774 Sc:Vv 0.250993405517958 5.30973898570306e-08 up 12001 M518T191 518.321717995897 518.317956080428 518.324021184138 190.587 163.862 199.238 28 25 30603 17471.4429032258 12737.3701333333 12081.3598275862 14382 9535.97166666667 12266.5654285714 44602.609173913 59363.2365517242 70610.0318750001 88870.467375 91428.1766666666 57548.729 56505.0675517241 69322.24 32669.6558125 23714.7119268293 81485.8837890625 41955.0216969697 15236.7174444445 79327.2309677419 180431.595833334 196766.110444445 231214.064489796 445725.087765958 321445.946769784 171673.45 [1069][M]+ [M+Na]+ 495.333 113 14 78 TRUE FALSE 2 score{0.8653}adduct{(M+Na)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623};score{0.8529}adduct{(M+Na)+}name{Lyso-PC(16:0)}labid{n02627} 0 1 2 1-Hexadecanoyl-sn-glycero-3-phosphocholine;Lyso-PC(16:0) -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules C12140;- -;- -;- 0 - - 0 - -
M518T206 10.215493909683 2.99081349416697e-06 0.00216450216450216 5.80247429883186e-05 0.00565386624040257 1 1 1 1.44544581826352 Sc:Vv 0.121993219594533 0.0995782112035473 up 11996 M518T206 518.241461167053 518.237903739363 518.243249719257 205.7115 199.704 213.279 16 15 11705 4421.32082748413 3454.4859918665 4708.61100416917 2331.88654738206 2144.62817648183 2909.79351298014 21677.857826087 24853.2655384615 19851.9558695652 24899.5056 26420.2476153846 26930.8690147059 23472.2816 27662.20564 4460.21604802058 2281.48159126613 5482.92399999999 3523.48012288411 1402.38578464674 7563.23276733399 32594.6475 32996.8929032258 71318.4872727273 34597.6805263158 77747.5450000001 42648.0241764706 [M+CH3CN+Na]+ 454.226 [M+CH3COO+2H]+ 457.214 [M+CH3CN+H]+ 476.208 145 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 tetrahydrogeranylgeranyl diphosphate CPD-7003 5 Tetrahydrogeranylgeranyl;Ribostamycin;Xylostasin;3''-Amino-3''-deoxygentamicin;2-Methoxyestrone C17440;C01759;C17584;C21266;C11132
M518T209 17.9285622755478 1.22059475800877e-05 0.00216450216450216 0.000140967903437221 0.00565386624040257 1 1 1 1.76209867358179 Sc:Vv 0.247649668166468 0.0178321209423573 up 12002 M518T209 518.321581721359 518.320329746941 518.323020011699 208.526 201.402 212.683 17 17 63094 8713.93118504116 12996.1227826087 4774.86444396973 11968.2509090909 7409.13965639861 6132.65733669115 34856.02 40606.4741666666 51155.0217391304 62594.3875 64774.7248416477 45904.0789565218 35001.4015384615 45545.482 33746.887263158 13438.4020253057 82090.1571052632 26722.6180253462 18667.93376 49900.1938461539 138161.145428571 183203.761481482 128732.261052632 224884.32705 47781.7548025626 64246.8367254639 [1070][M]+ [M+Na]+ 495.333 118 6 97 TRUE FALSE 2 score{0.8379}adduct{(M+Na)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623};score{0.8225}adduct{(M+Na)+}name{Lyso-PC(16:0)}labid{n02627} 0 1 2 1-Hexadecanoyl-sn-glycero-3-phosphocholine;Lyso-PC(16:0) -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules C12140;- -;- -;- 0 - - 0 - -
M518T254 20.3490707846553 0.00186032835932261 0.00216450216450216 0.00537546721176048 0.00565386624040257 1 1 1 1.42716220064017 Sc:Vv 0.10459879983542 0.0527798427124138 up 11993 M518T254 518.227866626868 518.22253870752 518.230164807322 254.3705 231.014 263.985 30 18 73001 5027.8599668804 1958.61133333333 5383.61642116971 6136.57262499999 6123.99562701057 3645.5715 69026.2858421054 74279.297375 91686.0823793104 80447.2126956523 73784.3921052632 70538.5577647057 70805.0056470588 73040.4442105264 6035.60729980469 5494.44160461426 9298.67887755102 4976.09660967659 4192.44600004308 4692.89184088456 128089.344210526 118652.1092 26267.7915789473 432226.224 38688.700875 22208.4000000001 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Lythramine;Cytochalasin C10604;C19954
M518T31 33.6485497740385 0.00037951222463439 0.00216450216450216 0.00158056153915215 0.00565386624040257 1 1 1 1.85309420157259 Sc:Vv 0.141482882998827 0.0798691145883339 up 11995 M518T31 518.237383102846 518.234028004204 518.246223001862 30.576 28.674 36.286 15 14 11278 77.1899271011353 0 0 148.095487594604 145.857559204102 676.317550182343 9009.59644444444 9960.32869565217 8012.89771428572 8906.41058823529 6810.978 7174.45333333334 7091.96294117647 9490.0896 226.059756228798 415.355701446533 21.0283434391022 355.190169811249 328.597350401037 217.922667145729 17941.9121538462 26698.5973333333 40027.386 40366.502 30577.5733333334 36439.8214285714 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M518T498 9.15374269602717 0.00213534901880711 0.00216450216450216 0.00601324512912938 0.00565386624040257 1 1 1 1.29821743999755 Sc:Vv 0.293279315069429 0.188116394875827 up 11991 M518T498 518.169696392977 518.167975075231 518.171936501351 498.0975 494.719 500.366 14 14 8817 949.523135914522 1019.56233215332 1578.24415319106 2201.48213436729 1349.639488669 1463.28935870002 10171.5962553191 5437.70661538459 5857.73177272726 5112.51599999999 4868.90289473683 4337.31384615384 5503.16250000002 5139.18315789473 839.641638504831 1306.63276519775 2013.97144741482 491.506334806743 757.079356800426 1872.85739296361 31018.2183888889 36393.4576744187 4288.52347826089 26160.8117647058 5672.26000000001 8753.31157894738 82 2 43 TRUE FALSE 2 score{0.8431}adduct{(2M+NH4)+}name{Gamma-Glutamylcysteine}labid{L0138};score{0.8171}adduct{(2M+NH4)+}name{Glu-Cys}labid{n01079} 0 1 2 Gamma-Glutamylcysteine;Glu-Cys HMDB01049;- Organic acids and derivatives;Organic acids and derivatives C00669;- 636-58-8;- 123938;- 0 - - 2 Piperacillin;Nicardipine C14034;C07264
M519T190 12.8731533282298 2.53015665886877e-07 0.00216450216450216 1.14691026002372e-05 0.00565386624040257 1 1 1 1.72101892577614 Sc:Vv 0.234626717466509 0.10356366776986 up 12026 M519T190 519.325123615029 519.320430289083 519.327267783896 189.737 165.052 195.739 26 22 9134 3576.18488420759 5769.75634765625 5039.66014387801 5859.53616 4491.05748148148 8009.19136986301 14425.5657 17265.8980865479 21525.1264615384 25480.9788333333 28341.6398518518 18413.79888 20050.2653448276 17170.304037037 19013.4006896552 6410.42025 22708.8601481481 13030.2676666667 10882.5687027027 15758.5777777778 58278.5244 56555.3831818181 70297.9278297872 133648.869791667 57675.6814814815 49934.7038125 [1069][M+1]+ 113 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 26-hydroxybrassinolide;1-16:0-2-lysophosphatidylcholine CPD-12501;CPD-8343 7 Hodgkinsine;25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide;1-Palmitoylglycerophosphocholine;Fexofenadine;Aflatrem C09211;C11050;C11051;C19874;C04102;C06999;C20555
M519T207 7.62772561169023 0.025134142952131 0.0411255411255411 0.0452045462273526 0.0676525796856005 0.861111111111111 0.583333333333333 1 1.1450770288573 Sc:Vv 0.205213978006054 0.205023570591181 up 12029 M519T207 519.401262022822 519.396051326202 519.406514028831 207.1585 186.813 217.421 18 16 2949 805.081538461537 548.908513387044 48.0052601207386 422.289276123047 417.517797296697 609.028830634223 1441.188 2349.6924 1797.13830871582 1640.59089361702 1926.33416666666 1733.82466666667 2469.12545454546 1420.7162 1710.75942857142 464.860205078125 1541.77363636364 593.298181818182 500.593936157227 432.9292 9559.25138888889 10351.2933333333 416.247161865234 6449.86666666667 940.01606241862 1976.49042857142 118 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M519T209 9.05340420115258 5.41189640783078e-07 0.00216450216450216 1.88247532742209e-05 0.00565386624040257 1 1 1 1.56949347932666 Sc:Vv 0.222662111299289 0.202265115611907 up 12027 M519T209 519.324218583552 519.314594489746 519.327072633328 208.526 201.66 216.85 21 21 15604 6003.8 5145.82715789474 3897.92117647059 4637.83699951172 3584.82910641757 3058.54696377841 14850.6309666667 18383.3338684211 17672.9548571428 21082.33 23332.8867857143 17328.9352173913 10823.7728333333 15805.4177083333 13570.5688888889 4891.75902071866 23738.37 8107.00908842541 5985.22246153846 13454.411 39312.58828125 53809.0788620689 42136.1368421053 72570.6899999999 25225.9755789474 33716.904 [1070][M+1]+ 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Hodgkinsine;Fexofenadine;Aflatrem C09211;C06999;C20555
M519T33 32.562225009832 0.00229968105869889 0.00865800865800866 0.00636472462502891 0.0176845392272772 0.944444444444444 0.75 1 1.5765965415696 Sc:Vv 0.953483104230315 0.247793692824163 up 12024 M519T33 519.240820325841 519.237373537052 519.251055331493 32.9425 28.742 42.338 14 13 36809 158.970672495225 786.034095491682 1832.05218181818 584.4635144402 1165.18 589.10348555621 3057.37133333333 1958.33955555556 3603.996 1726.0776 4304.0795 16905.0140285492 12564.6589253743 3187.375 2104.56132788407 814.33578266817 447.64131826513 1327.01601724064 596.268078972312 702.70354607526 2708.8115 12376.7248333333 137494.074031406 22617.277875 15637.78125 18312.0193421053 [M+K]+ 480.285 2 1 247 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M519T342 0.221357348856241 0.00367666338855458 0.00216450216450216 0.00919713435302898 0.00565386624040257 1 1 1 1.20757798972725 Sc:Vv 0.27143592475163 0.226906020453156 down 12006 M519T342 518.847023217918 518.842368789315 518.852275236997 341.9505 339.653 357.984 16 16 1367 4000.75000000002 1271.295 1048.63333333334 1576.94193548387 2450.54524230957 3016.37812500001 1388.09490909091 742.532399999991 1396.08290909092 1716.41931152344 1062.12736363636 1738.23125 1769.35485714288 1758.32222222223 2567.51000000001 2525.05499999999 4194.62706666668 726.999495072798 512.311953735351 3106.705 1712.20495605469 587.902080829327 635.86875406901 1548.12999999999 219.716839599609 198.917602539062 [M+K]+ 479.89 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M519T374 5.34993795298484 9.83387156139551e-05 0.00216450216450216 0.000583458114537211 0.00565386624040257 1 1 1 1.1883095242837 Sc:Vv 0.185558905405057 0.185199512957226 up 12014 M519T374 519.155699971794 519.151269458179 519.159065322152 373.702 369.676 380.166 18 16 14418 11959.8956104625 8973.85030110677 12810.7083562215 3334.18888888888 9073.42771845279 11294.6470078688 39065.4731290322 30587.13525 48023.9501960784 32456.06 32440.2571428572 30429.4327272727 44799.5555777778 34396.1120681763 11448.09124 10796.5259195964 3966.19090909093 8874.05862182617 7508.36666992187 5080.30000000001 97277.7030861595 83796.1184999999 40616.868125 40204.2 108243.370255319 45845.6002352942 [M+Na]+ 496.16 3 9 26 TRUE FALSE 0 0 1 0 - - - - - - 1 mycophenolic acid O-acyl-glucuronide CPD-14602 1 Mycophenolic C20383
M520T207 7.20505008540393 2.7763659477664e-05 0.00216450216450216 0.000245058066425597 0.00565386624040257 1 1 1 1.33205895746427 Sc:Vv 0.157060106063246 2.30490744574986e-08 up 12045 M520T207 520.338038591677 520.335976550388 520.339470938237 206.755 201.124 215.64 19 19 45136 12907.3838297526 16476.6489219666 7502.32817128499 12083.4984 8753.62502204047 11511.2884814815 38431.1965517242 41770.4026071429 45420.1915384615 55487.2871875 58660.4533333333 45615.3588235294 42819.3369999999 47207.58516 96094.6078125 28303.5807975486 122504.749862069 75255.4288275862 47837.1161146898 89842.9500000001 66684.12 66009.0585 158433.863333333 135395.056307866 47780.7765 74084.0249999999 [1070][M+2]+ 118 7 65 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Kolanone C09948
M520T242 5.98570310320791 0.00165718634467358 0.00216450216450216 0.00490522151418109 0.00565386624040257 1 1 1 1.26533203962395 Sc:Vv 0.099217249258441 0.0910726572482211 up 12040 M520T242 520.23143727664 520.230274542851 520.237777788012 241.701 236.681 244.29 16 16 24263 7372.39957343208 6670.97476959229 8814.25194117648 6510.36760965983 963.424117647059 6406.17369842529 20638.6494736842 23742.5473684211 21632.2597894737 26494.8121052632 19877.8448823529 23327.9289473684 23299.0825 20053.3725 4929.09568337833 4408.61675127815 6689.85016741071 5400.8203125 2924.49704170227 8087.35688527425 74979.7784210527 93993.9768421053 20700.414 28239.2565 24670.864 43486.767 65 3 256 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Myxothiazol C15675
M520T30 77.6617876612612 6.66893294429319e-06 0.00216450216450216 9.6499432248983e-05 0.00565386624040257 1 1 1 2.11317485433328 Sc:Vv 0.158652677883607 0.109082635467495 up 12039 M520T30 520.202579322605 520.19904844361 520.20471329414 30.1855 28.674 40.777 20 16 14472 442.207483291626 223.930967330933 45.6022721926371 382.34063873291 112.589093017578 326.13941192627 4371.358 5035.130625 3770.202 4412.80125 3159.27272727273 3754.89177777778 3674.825 4939.3815 293.485776901245 26.4503298672763 1340.046 317.018463134766 155.961892318726 1117.38 14917.1493333333 19339.8293333333 49419.58288 28692.7875 36643.9333333333 34014.4501764706 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Validamycin C12112
M520T31 4.4545957981395 0.00118811701020428 0.00432900432900433 0.00378554921414343 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.1456975822827 Sc:Vv 0.271671259656379 0.262526197094321 up 12046 M520T31 520.416971575329 520.40761848785 520.421777800317 30.793 29.441 40.777 25 23 12782 1346.112 5935.00288888889 1029.32660675049 2596.89230769231 1705.03962898254 2002.692 2785.705 2096.7408 2579.48571428571 2797.29236051771 4453.484 3741.82585714285 2447.94436363636 3681.45375 13020.43875 7236.69 6804.364 10534.5838571429 9414.30122222222 3051.375 6339.09857142856 21669.6862 26359.8655333333 16995.024 15362.16 14251.0107692308 [M+K]+ 481.446 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M520T398 20.5164129939895 0.00124383368280998 0.00216450216450216 0.00392794859220977 0.00565386624040257 1 1 1 1.4607814631594 Sc:Vv 0.132542235994758 0.108872812228675 up 12034 M520T398 520.141311069251 520.130245481202 520.144056004281 397.781 384.155 403.335 15 15 41011 2991.38567793997 2051.95421600342 3432.33483123779 3511.90838470459 2304.72847065173 1096.34 33420.033047619 42357.3405 38442.0462727273 38772.41335 36339.7351111111 42254.5680000001 33930.6610526315 47107.6642857143 3411.10920410156 2493.43392462479 3305.66146689967 2867.22614135742 912.737142857142 1918.18411764706 188412.12 92210.0178421053 7447.31106397841 95320.275 21244.9276315789 66167.5724210527 [M+K]+ 481.181 18 3 86 TRUE FALSE 0 0 1 0 - - - - - - 1 (E)-1-(glutathione-S-yl)-7-(methylthio)-heptylhydroximate CPD-12399 0 - -
M521T207 7.32184774727438 2.63709498267904e-05 0.00216450216450216 0.000235774340010323 0.00565386624040257 1 1 1 1.36879802144613 Sc:Vv 0.152937654756624 0.140611881531984 up 12074 M521T207 521.34190457378 521.339190834974 521.344227845895 206.797 201.124 215.049 14 14 14353 2906.96746635437 2901.216 2331.88023376465 4966.67334846828 2588.59682617187 2336.9633912586 11234.3969090909 14908.9654857143 12261.299180603 15236.4258975074 14328.3194058736 16461.0403703704 11832.8474578857 16001.8382608695 20988.5755555555 7227.36044141981 38159.3025517242 21273.8710344828 13032.0522222222 28668.6086153846 20603.9387417748 18967.2768235294 53452.0684210527 41735.8620452881 17934.13152 34577.025 [1070][M+3]+ 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Neurosporaxanthin;Pederin C08607;C15760
M521T237 8.45342893877374 0.00938189429777887 0.00216450216450216 0.0197216040155527 0.00565386624040257 1 1 1 1.17288355717099 Sc:Vv 0.110006026455425 0.0773909400869825 up 12069 M521T237 521.263846264768 521.262756068374 521.270578354581 237.0825 233.133 251.424 14 13 21843 2773.81486577573 3444.88941650391 4382.95032119751 3022.81865539551 3145.4015625 3292.29342916737 11862.1129 15200.9839310345 12184.79925 12769.9577777778 11940.1615238095 10582.9170833334 10788.6177777778 11435.3318 2408.77293673429 3093.71307373047 4153.83400726318 2045.68519592285 1850.22259448823 3921.36907577515 6887.12088712057 28542.0797674419 14646.7272 130379.851 17545.1705 17133.8112 [M+NH4]+ 503.229 39 1 166 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M521T248 6.10293321993816 0.000787354903415061 0.00216450216450216 0.00276262037841066 0.00565386624040257 1 1 1 1.13804329827168 Sc:Vv 0.128562258095212 4.63616672697727e-09 up 12060 M521T248 521.183252741328 521.181406085766 521.190592147498 247.564 245.868 261.904 13 13 48924 11452.3792673747 12171.6668586731 17763.4039489746 12902.8008979797 12192.5790441176 16783.302757712 59766.58145 51628.0436666667 52204.4657857142 61122.5085000001 65175.4036744185 62770.2655555555 66639.5999999999 45038.2445454546 10887.7601768092 8602.09999999997 11343.04640108 8803.30364990234 4037.17894736842 10559.8408347682 238508.826 98594.7 29365.8045381245 101325.977502823 52833.3635142933 93969.9237446808 [M+K]+ 482.217 [M+H]+ 520.176 94 20 153 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M521T333_2 7.99603208784688 0.000156832134064478 0.00216450216450216 0.000821092095836275 0.00565386624040257 1 1 1 1.43954643008585 Sc:Vv 0.0925541850907325 0.0575259296348839 up 12055 M521T333_2 521.117422637351 521.115845315082 521.119000720435 333.234 328.896 337.943 26 26 135791 43305.8165 41533.3516315789 66699.5054210526 14669.5609999999 13516.682 41958.0757894737 147325.079823529 123993.66 137030.985000001 141701.452380953 127845.265263158 152073.88945 150702.9084 156305.3925 65248.9814177215 26054.491 101426.3775 26766.963 9427.58460000001 39685.4515000001 323695.205631579 562666.417789474 284608.978571428 504183.674210528 507915.15923077 410267.327399999 [1077][M]+ [M+H]+ 520.11 78 18 197 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M521T39 6.88181625007982 2.57942791132004e-07 0.00216450216450216 1.14691026002372e-05 0.00565386624040257 1 1 1 1.37492529491614 Sc:Vv 0.202924640923086 0.202706474390151 up 12063 M521T39 521.21538467713 521.211222538664 521.218840493413 38.676 29.254 44.66 27 18 14665 3248.68874183068 2338.0917 3319.58490971157 2360.01001494271 3174.45531082153 4478.5 11154.6231875 19545.7932352941 11204.865 11581.9948333333 12213.99 12237.1176923077 12974.0875 12305.9545238095 4596.35994720459 11062.4832943508 10485.3946315789 3137.23697427603 917.86387516902 6218.6 31870.614375 32874.8510588235 28698.971625 18553.7973333333 18652.8546153846 39581.37 [1078][M]+ [M+CH3COO+2H]+ 460.187 [M+2Na-H]+ 476.252 [M+Na]+ 498.225 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M521T41_1 6.157307532218 0.000693444141316463 0.00216450216450216 0.00250733590109935 0.00565386624040257 1 1 1 1.19662757211481 Sc:Vv 0.225081178661163 0.144701252220288 up 12056 M521T41_1 521.127299891191 521.124712669605 521.13214825226 40.74 38.874 43.356 13 13 11619 1524.59967150007 465.068795204163 1461.29214423043 987.713290405273 1366.59820120675 249.589076450893 4614.82542857143 5852.9911 3601.50490909091 5597.08058823529 4257.72727272727 4043.92428571429 4898.20294117647 6830.93380769231 1912.34685247085 1639.20125579834 185.327227783203 648.439018758138 610.256252034505 980.854403177897 8258.07571929825 7580.04426666667 7385.392 28493.416875 5985.30762246939 7736.83983333333 [M+H]+ 520.12 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M521T41_2 3.28754789398818 0.00041707843315317 0.00216450216450216 0.0016903106303281 0.00565386624040257 1 1 1 1.02393469535433 Sc:Vv 0.241841961366234 0.168669060863183 up 12058 M521T41_2 521.178755345315 521.174083198179 521.183151007546 40.9875 38.676 45.34 18 18 3953 4173.97948941317 1231.6725 1211.632 2749.43651806224 3652.9937853132 2355.3785 4711.07197058823 3321.4048 4701.65078571429 6751.45142857143 6353.56856521739 6494.37096774194 6395.18896969697 6989.35686885246 5576.87312548501 12625.5303184191 1838.27643243243 6684.49094656239 1303.70444557884 8907.19038988196 9814.45529032258 10765.3450434783 12849.62175 8431.56208695652 14592.4363636364 14616.7094 [M+Na]+ 498.189 10 1 21 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M521T467 24.3204892804276 1.91242107721145e-06 0.00216450216450216 4.29247625106124e-05 0.00565386624040257 1 1 1 1.62077288226181 Sc:Vv 0.314507740051898 0.285687078232528 up 12049 M521T467 520.983032977067 520.981899184833 520.985510545261 466.789 453.878 472.922 15 14 10454 766.042013549805 1647.11747685185 1441.54608890928 598.459931472252 1348.89911702474 3238.93787384033 30274.6530434782 53993.021 57768.4694074074 67559.2066666668 64506.5917241379 47729.3874074074 25564.0871470589 43558.97265 953.475573309537 799.512481689453 4348.85560029129 773.819613752694 1179.08432953933 949.840973952721 57847.9847352941 74423.8683000001 34581.2574545455 18875.7284210527 29380.9042222223 28850.069032258 [M+H]+ 519.971 64 4 134 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M522T184 14.5253935400321 3.45609217252729e-05 0.00216450216450216 0.000287218148968027 0.00565386624040257 1 1 1 1.71277164609472 Sc:Vv 0.273567509527185 0.0345382651192919 up 12086 M522T184 522.353747470186 522.352244325619 522.355360171032 184.479 177.189 193.307 26 25 19779 6717.68463157894 9891.77475 1943.61154255114 10590.5223529412 10703.5968 8908.69214285715 21802.9042857143 38832.6273636363 47834.6073703704 60571.6690408163 48772.2 37716.3461538461 42682.7986857143 37124.1553030303 46723.066 32128.5798888889 48708.8318181818 51610.8631578947 54521.75375 16635.564 171759.418193548 129134.4665 289072.446428571 215272.568275862 47168.4055909091 142662.4 [1082][M]+ 167 19 68 TRUE FALSE 1 score{0.9671}adduct{(M+H)+}name{1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine}labid{n02653} 1 score{0.9659}adduct{(M+H)+}name{1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine}labid{n02653} 1 1 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine HMDB02815 Lipids and lipid-like molecules C04230 3542-29-8 16081932 0 - - 2 Eudesobovatol;Eudesobovatol C10562;C17677
M522T197 19.1083593019273 0.00077230255142477 0.00216450216450216 0.00272426075520583 0.00565386624040257 1 1 1 1.44373495053365 Sc:Vv 0.383600383257997 4.66859830371758e-08 up 12076 M522T197 522.135910052842 522.133155376316 522.144782432868 197.0845 192.521 205.362 18 15 18177 3054.47190595354 830.800190587198 1288.57736067338 1454.4531 3007.91563362911 3594.35885093952 3901.51696551724 23576.9080357143 27452.2323170732 26690.2235555556 25228.53 30067.12956 22562.1857142857 34704.09888 3287.63006276098 1785.21252328378 790.862222222222 1157.90870448521 1153.11686197917 2385.54261997768 6775.91453183931 16653.6087567567 32973.2593157895 150895.584 63567.4495238095 50915.242631579 [M+K]+ 483.173 116 8 38 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M522T205 16.4454249202511 2.64938205663181e-07 0.00216450216450216 1.15794739181488e-05 0.00565386624040257 1 1 1 1.81085958696481 Sc:Vv 0.217804208077029 0.0182688836127363 up 12087 M522T205 522.353004345468 522.350561438672 522.354932152652 205.285 199.704 213.869 18 18 36981 4242.27087402344 8308.47242058648 3367.55235760029 7722.73391304349 7456.43257141113 3873.975 18676.9533043478 21911.1704761905 27259.8759230769 30995.3760869565 36906.06178125 29968.8832142857 24853.8160339355 27184.1815384616 29244.163 18281.3232142857 28024.4090322581 20686.1024297078 21352.2760717219 18005.9769230769 96364.2214814815 83254.0661132813 146139.047894737 77186.0352941177 50162.4950454546 68925.5566666667 [1083][M]+ [M+H]+ 521.346 40 9 151 TRUE FALSE 1 score{0.9791}adduct{(M+H)+}name{1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine}labid{n02653} 1 score{0.9789}adduct{(M+H)+}name{1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine}labid{n02653} 1 1 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine HMDB02815 Lipids and lipid-like molecules C04230 3542-29-8 16081932 0 - - 2 Eudesobovatol;Eudesobovatol C10562;C17677
M522T333 6.61646321393297 0.00013801273144014 0.00216450216450216 0.000752604676967407 0.00565386624040257 1 1 1 1.35735460872248 Sc:Vv 0.126536781576816 0.115219848990353 up 12075 M522T333 522.120774067292 522.117498744101 522.131947642876 333.2345 313.755 347.52 30 26 30631 10549.1553 10996.842 17675.0716 7377.34454545457 3841.24 16133.1668958333 31756.5954761905 31063.0961052631 35051.4450000001 43117.9805555555 36042.1447 36965.37 34802.264 40178.0175 16966.5044210526 6767.70000000001 26169.4285714286 20122.0443529412 2369.53999999999 10561.982 82667.9828421052 123553.023578947 75033.9804761904 124089.6699 122306.202 104309.830421053 [1077][M+1]+ 78 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 hypericin CPD-9562 1 Hypericin C07606
M522T39 7.67936851407194 4.28248145815805e-08 0.00216450216450216 4.12697823799706e-06 0.00565386624040257 1 1 1 1.50569476569303 Sc:Vv 0.293231766417015 0.292931858673035 up 12081 M522T39 522.218054172077 522.214867863607 522.222312799843 38.676 29.913 44.786 27 16 4727 1545.71309592507 841.790235900879 846.24 1012.73278236389 1089.6 1569.3870419589 5900.28790909091 4453.465 4060.55 4109.63357142857 8739.04318181818 5320.65142857143 4598.68571428572 5024.45375 2561.87571225847 4255.07814915975 2824.35859680176 1625.65704727173 1204.88022168477 1485.60247421265 13542.0224 9229.605 11330.9636153846 9645.85133333334 9551.7152 15671.2297391304 [1078][M+1]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Kanamycin C00825
M522T432 9.46335775184814 1.60291210556925e-07 0.00216450216450216 8.72473964128595e-06 0.00565386624040257 1 1 1 1.40697278909291 Sc:Vv 0.490982554924941 0.0921889904240367 up 12078 M522T432 522.201086445857 522.199700179707 522.202823039702 432.221 420.515 434.269 15 14 63545 10961.3710601807 5877.00405544705 8647.07433166504 7838.86195526123 5910.36106654576 4308.31506347656 87531.0187500001 79412.7890769232 65832.2644736841 62534.3663157894 58664.2805555554 61745.8368421051 60228.6222631581 171356.656021978 9383.27188235291 7229.15441894531 6007.47143138539 4127.08067474365 4724.96044921875 7480.3810043335 210956.919631578 134488.0955 108683.525894737 179024.65155 155308.462105263 148932.881052631 [1080][M]+ 148 22 438 TRUE FALSE 2 score{0.9767}adduct{(M+NH4)+}name{Maltotriose}labid{S0213};score{0.8866}adduct{(M+NH4)+}name{Raffinose}labid{S0306} 2 score{0.9743}adduct{(M+NH4)+}name{Maltotriose}labid{S0213};score{0.8839}adduct{(M+NH4)+}name{Raffinose}labid{S0306} 1 2 Maltotriose;Raffinose HMDB01262;HMDB03213 Organooxygen compounds;Organooxygen compounds C01835;C00492 1109-28-0;512-69-6 439586;10542 8 fagopyritol B2;raffinose;1-kestotriose;maltotriose;6G-kestotriose;nigerosyl-α-(1→4)-D-glucose;6-kestotriose;fagopyritol A2 CPD-8254;CPD-1099;1-KESTOTRIOSE;MALTOTRIOSE;6G-KESTOTETRAOSE;CPD-13732;6-KESTOSE;CPD-8256 16 Sergeolide;Urdamycinone;Raffinose;Panose;Galactomannan;Maltotriose;Isomaltotriose;6-alpha-Maltosylglucose;1F-beta-D-Fructosylsucrose;6F-alpha-D-Galactosylsucrose;D-Gal;Cellotriose;Gentianose;Melezitose;Umbelliferose;beta-1,2-Mannotriose C08782;C12410;C00492;C00713;C00883;C01835;C02160;C03367;C03661;C03848;C05404;C06219;C08239;C08243;C08251;C21454
M523T184 13.0725744706401 0.000374251514005535 0.00216450216450216 0.00156086379927743 0.00565386624040257 1 1 1 1.70206456783126 Sc:Vv 0.259245924737913 0.263132466216654 up 12106 M523T184 523.357321019629 523.355074531805 523.3589473169 184.383 168.545 189.94 25 23 6822 715.97137290553 6382.99541463415 587.991284179688 3946.23534782609 3081.87154180353 1598.4 6943.84437499999 16977.2867058824 11556.8460526316 16746.5224137931 17370.2885106383 12619.0351724138 15057.7628 12593.1897368421 13873.2817241379 10826.19196 15487.7421904762 13714.6430909091 17180.1225531915 7827.32833333334 60988.5278064516 41034.7275 102363.23154902 37832.2117857143 13679.1860526316 46016.5527906977 [1082][M+1]+ 167 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M523T205 5.57417915851531 5.36971112241032e-05 0.00216450216450216 0.000384480472997431 0.00565386624040257 1 1 1 1.36273649965765 Sc:Vv 0.114379020844455 0.103639243766046 up 12107 M523T205 523.356108689582 523.351539156978 523.358786319606 205.141 198.986 213.84 17 17 11278 4699.60185346932 4168.7357875279 3500.57682800293 3099.38095238095 2003.17777777778 3454.71868896484 8168.28413793104 9088.91065098689 9464.6603076923 10862.3065294118 9717.15652173914 9965.13241379311 8690.73275862069 10750.8449583333 8475.21789473683 4609.03655172414 9221.68888888888 6857.34951527913 6348.15705871582 6611.33108695653 33206.4513333333 24132.3084444445 43980.8682941176 32213.6484574028 17426.3584736842 12951.2266337077 [1083][M+1]+ 40 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M523T248_1 3.7405663193639 0.000202717234027989 0.00216450216450216 0.000991408702357351 0.00565386624040257 1 1 1 1.02104453565851 Sc:Vv 0.290835904086563 0.0992615113697613 up 12097 M523T248_1 523.187347690919 523.183072394313 523.196656008945 248.318 246.634 272.982 13 13 6345 7912.95731201172 4769.80499267578 7297.23489290125 6571.33170273725 2858.5139 7785.37168884277 6439.30424999999 8047.73570000002 6439.1448 10021.4021052632 9168.70940000001 13613.5415146772 9718.20480000001 6187.3924117647 5493.24052518957 1241.18480000001 8101.27624511719 5270.96368789673 3428.69962086397 4875.39997235466 33595.941372549 10976.1019354839 19986.4774373372 27576.939 18263.3852577209 12867.5437058823 [M+Na]+ 500.196 94 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M523T27 0.0136433267630909 1.80286678812546e-05 0.00216450216450216 0.000182726765758543 0.00565386624040257 1 1 1 2.1618135479786 Sc:Vv 0.16819484854041 0.117806496039713 down 12089 M523T27 522.966699480272 522.963336816203 522.969864008005 27.028 26.029 29.329 19 19 3628 9420.405 1496.782 4172.48 2343.88744444445 5230.69 980.64 2315.45856 2128.40133333333 2807.201625 2348.445 2157.35 2247.93371428571 1608.05166666667 1739.511 2320.48142857143 447.367 142.233097076416 848.78 2014.46285714286 2198.73871428572 49.002468926566 11.2027959823608 15.1223160425822 213.3844871521 11.2267211914063 42.7336051940918 110 2 40 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M523T333_2 6.25928539072318 3.75406430609562e-05 0.00216450216450216 0.000303882584767401 0.00565386624040257 1 1 1 1.32546825155655 Sc:Vv 0.0926381705301571 0.076203944846503 up 12094 M523T333_2 523.116562052996 523.107681251061 523.11942122716 333.234 313.852 338.613 26 25 24545 10222.281 9055.67609374999 13227.151875 4986.80500000002 3669.40792857144 8730.9852631579 23450.2981818181 25671.0685714286 22371.696 28794.9505555556 25371.9562 25320.488 27002.0605263157 27540.8511111112 12234.9817272727 6318.28811645508 21247.7142857143 6814.44904761904 1889.39442857143 8496.41818181819 53656.6740588236 96191.7860000002 52483.7383333333 84976.5447058824 86007.2985000003 71584.5351111109 [1077][M+2]+ 78 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cefoselis C11210
M523T383 4.56057804606902 6.1041280062515e-05 0.00216450216450216 0.000417003096859377 0.00565386624040257 1 1 1 1.21443146136855 Sc:Vv 0.197085210243718 0.162130631316984 up 12091 M523T383 523.059721896312 523.056852957012 523.062372611081 383.013 378.708 384.114 13 13 10936 4833.69704965445 5048.34481201172 5478.12915039062 4447.12900015024 4366.68695068359 3433.50608473558 7014.00615384613 5415.984 6900.02076923075 4743.2911764706 7971.128 8320.15200000002 6171.53454545455 5422.43778337751 4884.64071219308 4640.92891584124 6699.55928156926 4004.57135009766 3353.91530761719 5937.85414123535 18740.6677333333 19776.186 13830.73 40040.6000000001 22390.23 28918.9139375 160 3 89 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M523T40_1 17.5685202344782 8.22865460578998e-09 0.00216450216450216 1.75898713091405e-06 0.00565386624040257 1 1 1 1.72744809180791 Sc:Vv 0.171088400647305 0.153696272742505 up 12098 M523T40_1 523.194797973624 523.190816763613 523.198907905959 39.512 30.532 43.356 21 17 12272 2147.41101264954 1191.60144551595 1849.88315200806 1480.41251350852 2341.32331008911 1345.04 12250.4125625 18264.3570526316 13832.8512 12384.064375 13733.0616666667 10280.4 13442.4211764706 11297.945 3579.92675933838 7707.04846153846 991.795000000001 1940.82674704658 1445.20231583539 2790.60443833295 38926.14 37440.5985 27956.5546551724 55054.3752815534 21006.918 35338.6894736842 [1078][M+2]+ 8 1 55 TRUE TRUE 1 score{0.9984}adduct{(M+CH3CN+Na)+}name{5-Methyltetrahydrofolate (5-Methyl-THF)}labid{L0136} 0 1 1 5-Methyltetrahydrofolate (5-Methyl-THF) HMDB01396 Organoheterocyclic compounds C00440 134-35-0 439234 0 - - 0 - -
M523T432 8.91713613928138 1.63070199965837e-06 0.00216450216450216 3.96939201034854e-05 0.00565386624040257 1 1 1 1.46926887490521 Sc:Vv 0.0935207104313687 0.0466960194739742 up 12101 M523T432 523.204195975186 523.20177063822 523.210651855887 432.043 429.895 434.269 13 13 13328 4127.16503448486 2857.10078831723 3268.65675964355 3540.81241165964 3055.4955947876 3030.39939880371 20397.4626666666 18954.963368421 20304.7954 16979.8315789473 17279.0848275862 15083.7442105263 17009.3847442627 17967.289263158 4733.91179547991 2710.12122599284 4869.87890347567 2048.1303187779 2782.63660084118 3097.76535516036 47348.3060526315 33931.0409999999 24158.1752631579 42919.2112 38479.1842105263 68232.2103380282 [1080][M+1]+ 148 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Kanamycin;Kanamycin;3''-Deamino-3''-hydroxykanamycin C01822;C01823;C21254
M523T514 0.137461473665509 0.000520750327357581 0.00216450216450216 0.00200415262856019 0.00565386624040257 1 1 1 1.45820604312071 Sc:Vv 0.928623320215391 0.284501962003726 down 12093 M523T514 523.100710560468 523.095681861812 523.102048733254 513.529 509.678 530.053 17 16 5126 17090.4148148148 13098.6521632653 4394.39007692305 22379.684131579 23579.5177058824 14907.7665 22199.2564 4027.37019999998 3963.50446153846 3606.66155133929 4049.67306036698 7614.68399999996 11185.4062222221 785.912946428571 5716.78344195822 9009.76674999998 11991.5239230769 5372.8706666667 6679.80499999997 5735.04853846154 1597.74982653166 1635.55120528372 2175.30024719238 1378.56703587582 1737.25592362253 1967.01291910807 [M+K]+ 484.139 6 1 50 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M524T181 5.49889454534522 0.000730609921610245 0.00216450216450216 0.00260849706904696 0.00565386624040257 1 1 1 1.29804373611013 Sc:Vv 0.256783915285801 1.44529881049242e-08 up 12124 M524T181 524.369656216575 524.367562763241 524.370903882243 181.239 157.612 189.35 26 24 7177 3105.16990544246 14951.683 2557.69830499693 7407.45799999999 9303.5247 8711.93885294117 13019.7000833333 20477.196 25648.2436216216 31695.9937096774 28237.5014285714 22155.812625 25475.1588 19016.2466666667 24508.8833333333 22800.9920322581 47029.9617391304 73048.8006 19705.4068965517 16455.6384705882 68334.0956249999 98688.41282 92507.0439344262 32425.881875 25185.6951111111 44312.80425 184 8 33 TRUE FALSE 2 score{0.9868}adduct{(M+H)+}name{1-Octadecanoyl-sn-glycero-3-phosphocholine}labid{n02654};score{0.9861}adduct{(M+H)+}name{1-Stearoyl-sn-glycerol 3-phosphocholine}labid{L0412} 1 score{0.9845}adduct{(M+H)+}name{1-Octadecanoyl-sn-glycero-3-phosphocholine}labid{n02654} 1 2 1-Octadecanoyl-sn-glycero-3-phosphocholine;1-Stearoyl-sn-glycerol 3-phosphocholine -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules -;- -;- -;- 0 - - 0 - -
M524T205 5.17572800266713 9.56813725294497e-05 0.00216450216450216 0.000574821613095933 0.00565386624040257 1 1 1 1.33375791406916 Sc:Vv 0.120363124233052 0.0760198634744854 up 12125 M524T205 524.36901151057 524.366632202926 524.373036794272 205.299 197.574 212.65 17 17 10936 5045.96960977408 7198.21021179199 2393.43974901282 4661.55545043945 3900.47573547363 2220.38933333333 9065.44752631579 11744.4944948943 9736.01426478795 12098.6361904762 12745.2782608696 11934.04 12027.4655454545 11354.9363708496 19037.44 10982.1326071429 23915.1821 19370.2267717634 10224.7596 16442.4384230769 30205.6693103448 33228.4206896552 36811.2131578947 24470.592 19353.9590222222 21630.5393333334 [1083][M+2]+ 40 3 56 TRUE FALSE 2 score{0.9932}adduct{(M+H)+}name{1-Octadecanoyl-sn-glycero-3-phosphocholine}labid{n02654};score{0.9864}adduct{(M+H)+}name{1-Stearoyl-sn-glycerol 3-phosphocholine}labid{L0412} 1 score{0.9913}adduct{(M+H)+}name{1-Octadecanoyl-sn-glycero-3-phosphocholine}labid{n02654} 1 2 1-Octadecanoyl-sn-glycero-3-phosphocholine;1-Stearoyl-sn-glycerol 3-phosphocholine -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules -;- -;- -;- 0 - - 0 - -
M524T243 0.138104080812987 0.00641685964293939 0.00865800865800866 0.0144443842278458 0.0176845392272772 0.944444444444444 0.75 1 1.07748274446008 Sc:Vv 0.314406311238949 0.278663126958139 down 12108 M524T243 523.799198713184 523.79536201229 523.801676754403 242.841 238.25 249.36 22 20 4317 5493.3736 1210.9533367157 14667.0776086956 8203.38675 6001.50824390244 1234.28222222222 6691.73485714286 4480.71680000001 9380.84724137931 11973.2980645161 7314.25411764704 8637.15811538461 12588.1109375 10236.4702424242 18960.7291428572 41162.7745757576 1274.08365 7617.8921875 6003.82834482758 2687.84277540638 1927.31577965521 235.260487874349 1041.31987524033 2536.51764705883 1038.55572509766 1786.81230769231 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M524T33 11.967234053033 0.00279851469128554 0.00216450216450216 0.00739207756132198 0.00565386624040257 1 1 1 1.67642890748133 Sc:Vv 0.431730545785053 0.23468591297165 up 12118 M524T33 524.194672800295 524.188668537292 524.201206669835 33.4025 29.834 40.83 18 14 9531 88.4715351691613 0 72.9723256429036 0 297.714317321777 313.704900741577 2965.96538461538 1447.0664 3471.67636363636 2455.33118181818 2790.59858823529 5286.47777777778 6036.22222222222 4441.5 619.020394643148 528.193267413548 94.9109194828914 600.923086313101 138.62742790809 0 14743.402 17812.2354347826 23029.0714285714 13510.20775 25304.96 19237.3157142857 [M+Na]+ 501.2 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M524T331 4.31993437333295 0.00151870899275226 0.00865800865800866 0.00457714986613389 0.0176845392272772 0.944444444444444 0.75 1 1.14069055979924 Sc:Vv 0.121133607412653 0.109672848332468 up 12112 M524T331 524.11958166194 524.115028226209 524.126542217473 331.29 316.579 335.649 19 17 5651 3038.65858612061 2153.52465820312 10834.46775 1523.31034018777 1433.7471496582 3437.672 6228.54861111113 8337.14466666668 6358.42500000003 7468.75262500002 8392.46567230225 7781.04110000001 7560.6857142857 8219.75168181816 2944.67978210449 1457.46344604492 6009.8115 2147.15065725226 718.125149536133 12063.0840517241 14422.3000526316 23374.5711176471 11782.0441428572 30729.6050943396 39393.4784810127 17100.2254736842 178 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bacampicillin C08123
M525T181 4.99754422539414 0.00091273118262943 0.00216450216450216 0.00309517753509496 0.00565386624040257 1 1 1 1.30876779552036 Sc:Vv 0.256457829742636 3.51446037496508e-08 up 12147 M525T181 525.372376791219 525.370947560699 525.374713680453 180.974 161.682 187.921 21 18 3417 937.580527411567 8323.06847368421 1221.07131175506 1587.2918762207 2234.84410667419 2291.88676811667 6044.00494594595 7712.04910850525 6217.26410526317 8719.36225 9421.84736000001 5849.17849999999 7992.16645454545 3920.50588235295 18760.5936708861 6945.3861081081 14928.8434782609 16372.7780487805 4074.72631578948 4919.65875 22214.7545483871 17727.2225 18752.5232666016 11048.7291137695 6818.64663157894 16011.0450238095 107 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gymnodimine C20025
M525T206 6.04242164743183 0.000117162941728253 0.00216450216450216 0.000661246686102518 0.00565386624040257 1 1 1 1.39856749116222 Sc:Vv 0.262474816890256 0.247633222541851 up 12148 M525T206 525.371218275444 525.368020420279 525.374267615002 206.1625 198.264 213.231 16 16 3759 725.205711364746 2351.10281693308 0 827.411766666666 839.095686848958 647.799968719482 2401.65 4668.6774 2729.7357208252 4991.31149999999 3927.98370000001 3562.34382608695 2966.16857142858 2981.4675 6410.962452608 2077.95669352214 6759.47947058824 6518.02409999999 3061.82400000001 2948.27790927887 9544.805 8820.33776470588 13451.25 7388.89375000002 7741.49711764706 6426.17106249999 145 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gymnodimine C20025
M525T251 17.753022982802 0.0155494683230401 0.025974025974026 0.030043565994081 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.2960433871111 Sc:Vv 0.969805484628919 7.22634635657376e-08 up 12143 M525T251 525.252416436284 525.245852568208 525.259505572342 250.879 234.124 263.393 15 15 26650 8725.0464 6011.91316666667 13087.3009090909 12120.1447047183 3766.50750000001 9766.30799999997 30899.5386 5041.29528571429 5442.00770588235 29301.1357915969 27093.1543161493 3758.54488235294 1597.05572727273 4145.61595 6259.95827419355 1331.235 2562.42666666666 8026.84168836805 8047.29870944553 2680.535 107915.664715576 110245.425398085 15051.8819580078 88114.7285910214 19845.3125406901 3397.64916666666 [M+Na]+ 502.262 68 3 153 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M525T264 0.063686004670292 1.81705092748236e-05 0.00216450216450216 0.000183415687221717 0.00565386624040257 1 1 1 1.70830439967745 Sc:Vv 0.832587171826293 0.272907764195379 down 12126 M525T264 524.650690035023 524.648854257448 524.65494408507 263.912 259.745 273.714 15 13 3076 9559.84235294119 9822.44871428573 12107.2162340426 5433.29954020182 12985.7105675676 12435.9537272727 8889.85089473686 6804.63529411765 1080.42177220395 1079.47181285511 1113.16338833896 4147.88117647059 4221.9055480957 1097.64644077846 2268.20749999999 3789.52604032818 4477.3449 3988.67699999999 13832.5766923077 1313.57286725725 2161.1079 694.563609247622 441.657507760184 2051.36723327637 756.014960152762 1212.48927506157 [1085][M+1]2+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M525T27 0.0353268040321179 0.000170969546762333 0.00216450216450216 0.000874331866587536 0.00565386624040257 1 1 1 1.87735344259335 Sc:Vv 0.214772842860338 0.190143071180866 down 12129 M525T27 524.961938535141 524.959731975862 524.966656672494 26.818 26.302 29.329 14 14 1296 3193.68475 460.598 1142.91428571429 833.914285714286 1725.92 179.950769042969 984.169 873.413636363637 1002.750625 458.218734741211 788.1057 750.766666666667 728.639833333334 686.8 452.833333333333 134.421160888672 0 199.963592529297 630.165 604.205187225342 10.9011211395264 11.3351707458496 16.4828491210938 53.8625587463379 0 30.0009536743164 110 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 6-Mercaptopurine C16617
M525T322 0.125465985956494 4.32726444278126e-06 0.00216450216450216 7.31812602185355e-05 0.00565386624040257 1 1 1 1.45494918542959 Sc:Vv 0.213560974014354 5.11668402735453e-08 down 12138 M525T322 525.147271438586 525.144152920004 525.150896467293 322.434 315.072 326.116 25 25 97485 198091.378333334 137077.0702 327120.96 130704.97365 114866.575238095 145825.454111111 57984.529625 63042.5599999999 77549.7711666664 48941.9933749999 56928.6157142857 88155.0583333335 51615.3133333333 61929.6732631579 84590.724375 62330.5300000002 195728.5 70594.3603404256 22614.402125 150864.072 23093.7102948357 8958.03555555553 16652.3016923076 21279.8026140351 16839.6523529412 12421.3625 [1087][M]+ [M+K]+ 486.184 25 2 123 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 alpha-L-Rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucuronopyranoside C12082
M525T374 17.200889731655 0.00405746556585319 0.00432900432900433 0.00995870205239848 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.39281318418934 Sc:Vv 0.192099616121925 0.00533734955891801 up 12136 M525T374 525.120678467546 525.11869015894 525.132021911445 373.5125 360.925 380.084 20 20 153299 9516.48608695651 43631.6151551724 13912.0244344076 10516.9849090909 9961.50373331706 9258.40614624023 67103.0294444444 93445.0004210527 104829.08568421 124914.829473684 120043.194444444 91261.4900000002 103172.518333333 111624.531333334 8469.39091304345 5060.21999999999 7299.70486111111 4496.73631578946 6561.09022521973 9728.53649902344 103316.461888889 23846.642 565123.436842106 668141.718095238 554508 401839.200000001 [1086][M]+ [M+K]+ 486.152 3 4 184 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Fluvalinate;tau-Fluvalinate C10989;C18790
M525T39 27.0554625677883 4.91402719598863e-09 0.00216450216450216 1.34172806319606e-06 0.00565386624040257 1 1 1 1.8330662934306 Sc:Vv 0.104113116950528 0.0953642307243669 up 12141 M525T39 525.210382033994 525.209215333039 525.211734578415 38.936 37.755 54.56 15 14 46584 3790.87989766974 1260.96006464958 2245.40673027039 1804.51292459588 1844.55825805664 2334.95756450452 20965.3962631579 25019.2725517241 24766.3976842105 29051.7110625 24056.7985625 24181.3752631579 26504.38 22240.764 5628.37677695534 3224.54753284454 2168.78304893092 1478.45729325947 1618.43507425409 2595.97535400391 112842.814444444 79324.2241176471 50955.53235 85579.6473548387 60897.2008695652 67462.2167777778 [1089][M]+ [M+H-2H2O]+ 560.224 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Verrucarin C09746
M525T432 7.31319718830039 0.000153841915655778 0.00216450216450216 0.000811147131008527 0.00565386624040257 1 1 1 1.38777914382492 Sc:Vv 0.214183742128535 0.139076668722924 up 12137 M525T432 525.120227616909 525.117658153873 525.130253788408 432.264 424.367 434.989 15 15 28734 4471.14440917969 4746.10133333335 10662.7259259259 2540.91779206928 1813.43394317627 2947.27618408203 11395.4122352941 8659.85787499997 8044.4323636363 11123.530695865 9540.33199999998 9528.01444444443 8971.61852631582 14417.6626829268 4297.95115356445 2290.49770100911 2838.18264770508 3245.7426864624 5853.24047851562 5019.09038543701 62570.3827777778 25555.14 22607.53 108230.560588235 56692.3448 47570.83 148 2 91 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Fluvalinate;tau-Fluvalinate;Aquayamycin C10989;C18790;C12412
M525T476 24.1610101484622 0.000126073846359319 0.00216450216450216 0.000702236754497496 0.00565386624040257 1 1 1 1.44152863233362 Sc:Vv 0.615632781589883 9.19127864688403e-09 up 12130 M525T476 525.01178236439 525.008636760432 525.014467515511 476.492 473.575 479.082 15 14 5569 1627.64139133029 1015.20764160156 1467.44503106011 822.202661132812 942.867185804579 2417.58246527778 9964.29491666667 11894.5165263158 11784.5868421053 11925.0713043479 9304.9935625 19224.8548148148 27297.5162307692 546 948.349877251519 630.876388549805 1108.63285737879 1066.47663959704 483.877630936472 1044.89144736842 29745.2092500001 35996.0694545454 10614.6488888889 15881.6593333333 8940.10909090908 15071.15645 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M525T509 23.6590277847335 1.57624305825478e-06 0.00216450216450216 3.87203858647541e-05 0.00565386624040257 1 1 1 1.86359787986854 Sc:Vv 0.503217757988771 1.93650988319521e-08 up 12128 M525T509 524.93614137188 524.931865477931 524.944675569749 508.523 501 513.817 18 17 8991 1446.24486048081 1451.76196289062 1453.6288618608 379.263936360677 1937.25000000002 916.442710876465 4585.00781250002 17223.18825 19165.7159999999 14796.2359999999 13571.0353125 9894.43523809521 6813.76172727272 25435.6066666666 2147.64846153846 1306.24590909091 2699.80835319968 1108.184 1012.24536895752 1997.63111111111 15471.0124999999 44802.6903225806 36397.4385714287 17446.8382873535 58037.8630909092 65995.7099999999 [M+CH3CN+Na]+ 460.928 [M+Na]+ 501.955 90 4 66 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M526T321 0.167499608309815 8.2423070830456e-06 0.00216450216450216 0.000110067624588127 0.00565386624040257 1 1 1 1.3230447592061 Sc:Vv 0.201091496732362 0.0549013030100992 down 12155 M526T321 526.147779925622 526.141184102419 526.151729103375 321.316 318.211 323.52 18 18 22924 54089.4736842105 39965.4931666665 80805.1683078342 39401.5843684211 25111.6670000001 38255.0762500001 22834.8973999999 23178.2296913549 23581.9207894737 24969.6610754717 20038.4094444444 20184.616 22214.1176470588 33928.4902 49085.7263157894 27568.3552941176 74337.3000000001 28827.4378888889 18970.4509629629 48804.1985 10204.8876923077 14227.773411801 9192.44071558902 22576.4475836503 7832.07797241211 16120.5292144775 [1087][M+1]+ 25 6 115 TRUE TRUE 0 0 1 0 - - - - - - 1 emodin dianthrone CPD-9558 0 - -
M526T34 4.02783766609939 0.00168893707432054 0.00432900432900433 0.00497789751385977 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.09029323222984 Sc:Vv 0.206442141057086 0.126224467047483 up 12162 M526T34 526.429831098079 526.42796622643 526.432794960064 33.948 32.254 37.46 25 25 39104 3511.59375 15314.622375 2265.0906 5981.45428571429 7024.08333333333 7863.0356 17569.7434285714 11545.391375 10782.6417777778 13454.1004896164 10114.5468461538 10010.6528571429 10703.7857142857 14396.37375 41718.95 70168.7820625 16600.5 21990.3552 26851.3739130435 6623.93908333333 22892.5436538462 47658.594516129 63915.7114285714 47255.2316666667 40077.6261111111 54043.3678571429 [1092][M]+ [M+NH4]+ 508.396 34 2 94 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 ICI C14758
M526T374 8.00340347104286 0.0056046249409943 0.00432900432900433 0.0129000734986825 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.13634192041214 Sc:Vv 0.167358120571968 0.0307615166508775 up 12154 M526T374 526.123044128837 526.116348659703 526.128093682273 373.631 364.686 391.357 22 22 30888 13329.3173015873 7393.8879699707 5827.28475149054 4167.28470588235 5389.25983333332 6087.39347826088 17828.91 21462.8127999999 21552.6266666667 27052.7315789473 25272.4724999999 21470.78 24666.334 28597.3657894737 4434.79447631836 3907.18144444445 1251.89895 1633.55636363636 3157.47610473633 5308.96700000002 23808.8594210526 12671.921326087 113493.87631579 149227.283333333 116628 92284.6189473687 [1086][M+1]+ 3 1 235 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M526T39 18.0080876482167 1.20459286979735e-06 0.00216450216450216 3.20416252719625e-05 0.00565386624040257 1 1 1 1.73327259446793 Sc:Vv 0.168698958391228 0.0359445094218423 up 12157 M526T39 526.213706925116 526.210541598451 526.216051202075 38.888 37.508 41.935 16 16 12081 1790.20317440941 690.090364155016 794.428233768629 1028.46127137684 1931.54003620148 1390.65666666667 7335.98164705882 7736.09215789474 8282.058 10712.8605517241 9100.08620689655 9870.84444444444 10420.6433333333 6860.20858333333 2150.27742523193 2110.43521829085 813.598000000001 1187.13226077868 1497.84869511922 1596.73852226951 44363.4779230769 31599.398 23439.280952381 26416.65 24269.3859459459 26998.6320833333 [1089][M+1]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M526T476_1 35.0953715269427 4.05092358992405e-06 0.00216450216450216 7.01424280511591e-05 0.00565386624040257 1 1 1 1.72966498234287 Sc:Vv 0.523365884404328 0.041292530126886 up 12150 M526T476_1 525.513241899548 525.511744631665 525.515041766182 476.353 473.575 479.874 14 14 4926 182.748104519314 600.34228515625 266.745300292969 565.416815185547 333.526684231228 193.273763020833 8671.36730303032 8050.58311764705 9312.4845 8068.31589473684 8376.50800000001 15985.6197931034 20374.9527272727 3299.22721311475 425.23831979852 0 288.321004231771 408.944846705387 142.496109008789 649.619710286458 25001.25795 30587.3475999999 9201.83970588234 15898.4480769231 6868.72444444444 13653.2463157895 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M526T476_2 26.817600405961 1.82839471810377e-06 0.00216450216450216 4.1951744080587e-05 0.00565386624040257 1 1 1 1.62795019118845 Sc:Vv 0.587867133477134 0.0576454779700245 up 12153 M526T476_2 526.01299312204 526.010853536876 526.014781213495 476.303 474.206 478.975 14 14 5785 1139.34105802837 658.015426635742 545.345947265625 250.364859444754 1513.25859953228 1450.15494577508 8937.34369230771 7682.37260000001 10558.523 10048.2044444444 10843.8523333333 18249.3767441861 23627.2214042553 1709.424 725.03662109375 383.471002752131 879.694742838542 730.490754699707 704.247436523438 469.508982340495 30893.8936363637 29355.462631579 9832.36552173912 17382.7771764706 8378.08949999999 13803.8290909091 115 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 ITP ITP 2 ITP;dXTP C00081;C01348
M526T509 8.60375257866623 5.82247385109448e-05 0.00216450216450216 0.000404150821047993 0.00565386624040257 1 1 1 1.25988073509856 Sc:Vv 0.630726434257862 0.154855451390113 up 12152 M526T509 525.93865657715 525.935924382295 525.942446484688 509.325 504.935 515.035 23 23 18113 1699.92199999996 3027.58857142854 811.205895996094 3602.54537500005 1636.57937500002 1718.66075 104313.297947369 35031.1551428572 34574.1799999999 28790.4583999998 28118.100625 42412.1899999999 57610.9169999998 12299.8051428571 3821.80274999999 2334.84250000001 4758.89400000004 1777.16491699219 899.990043640137 2979.48749999999 36110.3746249999 30290.167862069 18103.6285263157 19309.0320833333 19949.6830909091 22621.5963333333 90 3 131 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M527T226 10.0365430844004 6.9624790141841e-06 0.00216450216450216 9.90994118566916e-05 0.00565386624040257 1 1 1 1.58790911618269 Sc:Vv 0.350605341571486 1.60587988819521e-07 up 12195 M527T226 527.295415584365 527.292845921762 527.298564007521 226.432 213.903 240.269 15 13 9227 3766.5976969401 2350.21437131442 5479.34157453264 2469.50332005819 2897.51219454679 3495.67275307395 2366.277 5497.10216666668 7545.50187465123 6500.12 8650.99555555556 5896.76470588235 3789.68777777777 6081.38153333333 2763.94603032651 2743.2292175293 2793.325390625 1269.28352355957 1052.85135219408 3584.93688847468 8353.98333333333 23786.4006896552 10372.8667777778 32522.7341351351 25498.118368421 22733.6033333334 11 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M527T34_1 32.4591785440887 0.000160721689159917 0.00216450216450216 0.000837379215635877 0.00565386624040257 1 1 1 1.69257411965845 Sc:Vv 0.059125274890508 0.0375530814221141 up 12192 M527T34_1 527.225739837826 527.222144516091 527.227203509553 34.0625 31.654 55.68 20 19 208288 5210.54355555556 0 3740.52595744681 1716.83864285714 998.612840080261 3304.60307692308 60982.9827272727 60731.7407777778 57626.2533846154 60991.9583333333 67816.4126315789 65258.757 64837.9708421053 60004.4837142857 3443.31924682617 1794.97831457311 2080.23115384615 1773.82132085164 1241.78968048096 2506.54075033014 84970.5948 91129.5172727272 291086.714769231 29019.48412 466002.721212121 286084.38644 [M+CH3COO+2H]+ 466.197 34 9 948 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Staurosporine C02079
M527T34_2 4.62931836251849 0.00246207092039072 0.00216450216450216 0.00670991372532075 0.00565386624040257 1 1 1 1.23563264204816 Sc:Vv 0.218568306047437 0.194223815254075 up 12196 M527T34_2 527.433051321717 527.430025809459 527.435498713128 33.91 32.254 37.46 25 25 11715 633.6 5990.1945 972.9495900472 1602.954 2580.5 2554.21483333333 6166.7255 4917.021 4480 2755.44666666667 3759.36 4572.40254545455 3695.60166666667 4004.7705 14696.1075 19436.16 5300.9 6812.42769230769 8773.54055555555 2355.92 10575.938 12876.86736 21265.1109090909 14527.4769230769 13729.2669230769 13152.9371794872 [1092][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M527T408 0.0917115927815609 0.000111408485806178 0.00216450216450216 0.00063676692640896 0.00565386624040257 1 1 1 1.63547370173175 Sc:Vv 0.581845351126335 1.75050606884639e-08 down 12172 M527T408 526.9963193524 526.99409562863 526.999141548626 408.172 406.71 410.568 17 17 3759 5565.60392857144 5648.18888888887 1814.0947265625 6454.22633333337 7804.17111111109 7724.66090909094 9441.80676923079 6674.55384615382 6043.90799999999 5069.83333333332 2955.43571428571 8806.02472727275 12928.9328709678 740.121612548828 7571.19999999996 14305.6925445557 6023.14315789474 5664.6327272727 8376.45418749999 6699 1727.51225585937 506.986640082465 0 1783.97745768229 227.504083806818 463.307299804688 16 1 129 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flufenoxuron C18430
M527T416_2 10.340990856381 0.00175562458777764 0.00432900432900433 0.0051243491257452 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.30993034579111 Sc:Vv 0.189423104077016 0.171977501743554 up 12180 M527T416_2 527.13532128165 527.129751833291 527.141052718662 415.782 402.188 423.624 22 20 77112 13778.1698383532 11013.9135 7843.98066666665 9433.96545410156 11640.4503936768 38483.9131199999 75581.0809999998 48620.6915 67387.1020588235 45930.4816666667 54572.3226666668 61687.2814999999 76967.1667499999 68684.2658823529 8612.03777777777 6775.68000000002 16113.175 6495.1743270874 6584.31544857933 11644.5700134277 458550.339772727 527828.75 56855.9227272726 236190.888 45348.0057142855 160718.1625 14 7 151 TRUE FALSE 0 0 1 0 - - - - - - 1 β-D-Glcp-(1→4)-α-L-Rhap-(1→3)-D-Glcp CPD-13188 2 Clindamycin;beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-D-Glc C11728;C19966
M527T425 12.1945279371777 0.000178093316797801 0.00216450216450216 0.000899630503326645 0.00565386624040257 1 1 1 1.5440030327885 Sc:Vv 0.126995205230718 0.0883458963165047 up 12185 M527T425 527.157002204223 527.154402676929 527.158121890246 424.848 412.924 433.306 31 25 618980 199018.325842105 130073.669620689 223849.503793104 121007.183636363 132360.454545455 22738.266875 2321416.27330769 2040986.2464 2232018.27111111 2148519.789 2228857.88303571 1586765.00647059 2307249.39292593 2440614.54385714 207261.4824 190150.203599999 328296.2838 148129.613272727 181152.152178083 358277.696400001 2838548.44714286 1234124.52333333 2313082.42125 3383479.05726316 2800583.63812501 2757353.27999999 [1096][M]+ [M+Na]+ 504.167 20 18 694 TRUE FALSE 0 0 1 0 - - - - - - 8 fagopyritol B2;raffinose;1-kestotriose;maltotriose;6G-kestotriose;nigerosyl-α-(1→4)-D-glucose;6-kestotriose;fagopyritol A2 CPD-8254;CPD-1099;1-KESTOTRIOSE;MALTOTRIOSE;6G-KESTOTETRAOSE;CPD-13732;6-KESTOSE;CPD-8256 16 Sergeolide;Urdamycinone;Raffinose;Panose;Galactomannan;Maltotriose;Isomaltotriose;6-alpha-Maltosylglucose;1F-beta-D-Fructosylsucrose;6F-alpha-D-Galactosylsucrose;D-Gal;Cellotriose;Gentianose;Melezitose;Umbelliferose;beta-1,2-Mannotriose C08782;C12410;C00492;C00713;C00883;C01835;C02160;C03367;C03661;C03848;C05404;C06219;C08239;C08243;C08251;C21454
M527T477 19.7682668748186 1.0244827836678e-05 0.00216450216450216 0.000126654511961959 0.00565386624040257 1 1 1 1.36711717386172 Sc:Vv 0.672458026031342 7.60135681965264e-09 up 12163 M527T477 526.514735609946 526.510904072415 526.517349093684 476.606 472.936 478.219 13 13 3292 196.86407301161 199.530173853824 0 0 169.459045410156 0 4669.155 5803.0000714286 7651.2268148148 7483.90768749997 6226.18980000002 9964.64088888889 20076.0528484849 2284.11723076924 138.737214740954 23.4553833007812 84.2708333333333 550.477045962685 95.1908111572266 61.8540751139323 26296.2985142857 18950.1931764705 9079.73181818183 12429.6265862069 5037.31074074075 9942.83454545457 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M527T486 7.75800293346287 0.000196139238221887 0.00216450216450216 0.000966069972255857 0.00565386624040257 1 1 1 1.38635970093248 Sc:Vv 0.294900270255803 0.185048477305801 up 12187 M527T486 527.157109485463 527.155130752506 527.158286582434 486.12 475.599 491.235 23 22 95152 32479.9342105263 125430.281666667 160801.643423077 73790.7174482759 66474.0431249999 27793.6955636831 560452.481217391 269464.25573913 399733.481463414 399082.876410256 387789.297230769 392833.154341463 295458.284369332 188605.657227273 144266.83456 34181.6859999999 52510.4358329773 95057.1985000002 37738.2089473179 56461.8968965518 1082973.963 596372.192592593 306391.5145 293833.046526316 281302.024421053 790470.977736843 [1098][M]+ [M+CH3COO+2H]+ 466.129 132 11 481 TRUE TRUE 0 0 1 0 - - - - - - 8 fagopyritol B2;raffinose;1-kestotriose;maltotriose;6G-kestotriose;nigerosyl-α-(1→4)-D-glucose;6-kestotriose;fagopyritol A2 CPD-8254;CPD-1099;1-KESTOTRIOSE;MALTOTRIOSE;6G-KESTOTETRAOSE;CPD-13732;6-KESTOSE;CPD-8256 16 Sergeolide;Urdamycinone;Raffinose;Panose;Galactomannan;Maltotriose;Isomaltotriose;6-alpha-Maltosylglucose;1F-beta-D-Fructosylsucrose;6F-alpha-D-Galactosylsucrose;D-Gal;Cellotriose;Gentianose;Melezitose;Umbelliferose;beta-1,2-Mannotriose C08782;C12410;C00492;C00713;C00883;C01835;C02160;C03367;C03661;C03848;C05404;C06219;C08239;C08243;C08251;C21454
M527T501 7.48002582515199 0.000353768770136194 0.00216450216450216 0.00149883222720405 0.00565386624040257 1 1 1 1.24323644179925 Sc:Vv 0.617688545101458 9.79803841797307e-09 up 12186 M527T501 527.156970902322 527.155043079789 527.157833656162 501.4815 498.147 503.465 22 22 199948 9287.4607447574 37325.2397 44931.8470588236 13910.7402 12885.1081666667 7578.24147542318 273578.886137931 186325.508869565 184876.163166667 186444.851111111 166877.655 178950.865739131 638530.076608696 239022.586956522 21214.9037024457 16686.8335555556 92851.617939394 14968.4304115989 9850.00499999997 25332.1657894737 1089330.82504546 739989.599999999 424860.373103449 663951.417142855 444443.01323077 777887.518571427 [1097][M]+ [M+K]+ 488.194 58 12 455 TRUE FALSE 0 0 1 0 - - - - - - 8 fagopyritol B2;raffinose;1-kestotriose;maltotriose;6G-kestotriose;nigerosyl-α-(1→4)-D-glucose;6-kestotriose;fagopyritol A2 CPD-8254;CPD-1099;1-KESTOTRIOSE;MALTOTRIOSE;6G-KESTOTETRAOSE;CPD-13732;6-KESTOSE;CPD-8256 16 Sergeolide;Urdamycinone;Raffinose;Panose;Galactomannan;Maltotriose;Isomaltotriose;6-alpha-Maltosylglucose;1F-beta-D-Fructosylsucrose;6F-alpha-D-Galactosylsucrose;D-Gal;Cellotriose;Gentianose;Melezitose;Umbelliferose;beta-1,2-Mannotriose C08782;C12410;C00492;C00713;C00883;C01835;C02160;C03367;C03661;C03848;C05404;C06219;C08239;C08243;C08251;C21454
M527T509 5.90466679238979 0.00019935785633372 0.00216450216450216 0.000977826581942237 0.00565386624040257 1 1 1 1.14046676264747 Sc:Vv 0.312914355460577 1.72662974933382e-09 up 12168 M527T509 526.934774737314 526.928578906149 526.938558715464 509.168 501.52 515.035 19 17 4443 528.045000861673 815.240260532924 1066.416 1539.6002746582 1506.96000000002 2594.12857142856 22834.6627500001 16338.5773043478 12753.6712499999 11551.7013333333 10558.7336842105 13153.6283333333 15820.0947741935 7525.92441176473 3127.74599999999 1932.14885714285 3473.59512500002 1757.6103515625 384.408702850342 1632.90737516984 11388.9821777344 9608.18941176467 10039.4817499999 5358.65746634347 12861.6025652174 15663.9051481481 [M+H-H20]+ 543.932 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M528T201 0.107037191915458 5.11206360655951e-05 0.00216450216450216 0.000370937826209167 0.00565386624040257 1 1 1 1.47694031181794 Sc:Vv 0.632978032407857 0.157301090459097 down 12201 M528T201 528.121921801266 528.118977103207 528.124454017109 200.854 191.77 205.299 17 13 4186 26010.27 9517.47666 19292.9135714286 4244.65142857143 9574.92569999999 20245.9913333333 15927.5391 9178.8976 5213.60912523772 2025.51384615384 3695.25410738858 6869.04278947369 5994.37080000001 3998.7970131322 3058.43581237793 1499.48583502519 1733.6307083933 1964.53147326018 1985.09436363636 7980.76530612245 1522.37296404157 1697.84371948242 1822.35803222656 1917.95482381185 2836.72307014465 2270.4712677002 [M-2H+3K]+ 413.237 99 1 338 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M528T33 107.730601154338 9.01434790810044e-06 0.00216450216450216 0.000117236380924266 0.00565386624040257 1 1 1 2.10941559705094 Sc:Vv 0.108567687087663 0.0309635242242581 up 12210 M528T33 528.22901344206 528.223811012418 528.230020751633 33.035 31.654 42.563 15 15 68665 1871.7285 149.204168828328 484.888860802901 320.561302185059 125.262907147408 298.542226454791 18128.6667692308 22646.8994285714 23272.3726111111 21177.3568 22831.85675 24532.1807142857 25267.6108235294 23240.6044444445 2159.80916519165 959.169456706328 548.013013951919 0 193.039694393382 599.151039759318 33806.9177083333 32499.81 98459.3351428571 11083.9198421053 156992.477857143 106756.16548 [M+CH3CN+Na]+ 464.207 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 16-Glucuronide-estriol;16alpha,17beta-Estriol;16alpha,17beta-Estriol;Renillafoulin C05504;C11288;C11346;C16859
M528T425 14.9476971933447 0.000191344332586748 0.00216450216450216 0.000949213214439827 0.00565386624040257 1 1 1 1.63862491712185 Sc:Vv 0.068541644765781 0.0674348553264829 up 12203 M528T425 528.160198395674 528.150684361526 528.161710799765 424.778 420.814 432.839 29 24 142203 48884.5913170732 32633.3665 49046.7824000001 28595.1563636363 30269.0872727272 4306.76199999998 495259.12356 450085.8213 474818.92224 496731.933333333 426890.6356 437268.022666666 502720.964407408 409762.523166666 46814.153 49352.9784088135 72035.6352000001 41382.1701724138 45411.705238095 88766.5643076922 985439.381807115 272233.313333333 519424.95625 715786.409555555 634606.108888889 570191.686933332 [1096][M+1]+ 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M528T485 6.45521027678704 0.000129345136852739 0.00216450216450216 0.000714284064808665 0.00565386624040257 1 1 1 1.29854421365879 Sc:Vv 0.377677133376941 0.229064996107865 up 12206 M528T485 528.160611618039 528.158989527986 528.161804908512 485.488 475.841 491.235 18 17 19354 10508.4668086125 41839.9369444444 35231.0816666667 18250.7600357143 16685.6301111111 9240.55435180664 119793.678170213 66408.3275299072 93609.8711428572 86196.1987631579 89998.5077857144 39662.9014499999 62194.214113508 34619.4866000001 20228.9899565217 8587.14408874512 9547.64742857142 16170.2393188477 7210.82859584263 12144.3481971478 212271.085084098 144223.6901 59379.5834210525 61307.9898 58007.064 147208.671771429 [1098][M+1]+ 132 1 31 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M529T158 0.208922308853502 0.00216256328704346 0.00216450216450216 0.0060738787782537 0.00565386624040257 1 1 1 1.00685527519124 Sc:Vv 0.149109310634103 0.147330897239202 down 12234 M529T158 529.224652901181 529.220335750966 529.234302409645 157.899 149.402 173.015 23 23 62120 50132.1445 59826.558030303 99867.8554782608 37421.4414637681 39202.8679259259 38992.825117647 105176.1984 87924.6429599999 81848.6984000001 77345.675909091 73166.34 113920.7145 92481.9475454545 83212.5495652174 429433.238 262883.63872 213470.387935484 253927.9295 23462.9906216216 535497.015083334 24720.8141479492 5274.42222222224 8682.47836363636 24283.9365234375 3997.49999999998 27670.0391213553 [1104][M]+ [M+K]+ 490.268 125 9 1052 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Karwinskione;Jamaicamide;Norbormide C09944;C18214;C19139
M529T309 10.632246168414 0.000274506908677695 0.00216450216450216 0.00123465100433193 0.00565386624040257 1 1 1 1.56008765692698 Sc:Vv 0.768980263253888 1.34294982237764e-07 up 12225 M529T309 529.151964693242 529.146901294818 529.15934582649 309.178 295.566 315.743 17 16 23150 8161.91846666667 18303.165 42592.6402325581 26331.9894042969 22530.9060784314 9287.88731249998 11484.1037894737 49971.1894299316 48455.3323388672 6277.5 11145.02975 48198.0503320312 9804.65849999999 65040.4626057943 18547.4648888889 5324.41223076921 39157.3848648648 22104.5825 9853.07788235295 20342.0682941176 35782.1586521739 154096.306469461 55500.8236579895 121923.736247187 48488.619817098 97462.4035375977 [M+H]+ 528.137 105 4 250 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Mahuannin C10234
M529T319 10.3777951760279 0.00521945114819565 0.00216450216450216 0.0121745259115967 0.00565386624040257 1 1 1 1.16314621076025 Sc:Vv 0.253341187385355 1.25770961380654e-08 up 12222 M529T319 529.129978637883 529.123878347954 529.132657560916 319.194 305.992 324.806 25 16 179616 11102.7988739014 9317.54883766174 13923.675163269 15886.2004285714 10363.5912296071 11894.0037612915 64833.6727142857 75973.1373333332 79894.7850000001 70960.6107777777 72155.4541176469 130852.883365385 90054.0593333335 87642.2470588236 12165.4485455681 8936.11593818665 13425.732576258 8286.5531539917 12409.4176959991 11360.9852631579 119490.217222222 111330.172105263 49774.9437500001 491513.763636363 41309.2302272727 28875.8835 [1087][M+3]+ 25 4 199 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Streptonigrin;BMS-268770 C02081;C14123
M529T34 10.7667345764584 0.000592502943426099 0.00216450216450216 0.00222913827387541 0.00565386624040257 1 1 1 1.60278085739458 Sc:Vv 0.289990806113449 0.0559775472668223 up 12235 M529T34 529.234095347862 529.230645109053 529.240139998277 33.6435 31.654 48.453 16 16 14088 492 175.913855272181 2262.035 1606.304 318.326111475627 1145.15084116082 8793.336 8762.42648 7629.545 6276.11583333333 7243.30384615385 8159.83733333334 11787.0056285714 13759.2889381755 15292.3728871346 1376.47348403931 6723.29999885559 1037.02771999961 1150.60797214508 5755.06489601135 22968.2609565217 29419.3116 24639.4661764706 12320.3182608696 30009.7392307692 34720.8034782609 [M+H]+ 528.233 34 6 47 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Satratoxin C20017
M529T407 3.82558012134697 0.000333076363940179 0.00216450216450216 0.00143001745512611 0.00565386624040257 1 1 1 1.08021648151412 Sc:Vv 0.180107325219996 0.156735471716788 up 12223 M529T407 529.127986216887 529.122300467607 529.135011083906 407.107 394.945 411.158 15 15 8885 12349.756029212 10491.8635787964 5750.90999999999 3984.86775000002 3833.71153846154 7578.31873779297 16652.3495294118 14556.412 16720.3475454545 19944.5593832265 12019.7470588235 21455.4822222223 17003.664534859 15047.0399999999 7084.15065765381 9019.72602777896 6268.04000000001 11450.946328125 1978.55992857142 3245.38772727272 55144.9961538462 38109.25 20924.3516568271 46373.9524230957 24978.6184400476 33270.21 [1100][M+1]+ 16 7 213 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Streptonigrin C02081
M529T41 5.13110521201471 0.000265008906116313 0.00216450216450216 0.00120890014815528 0.00565386624040257 1 1 1 1.00696635926707 Sc:Vv 0.0922643268888383 0.0913201867614839 up 12232 M529T41 529.203622584914 529.200914535711 529.209572716097 41.24 31.822 56.74 29 25 23186 5312.288 5058.5 2446.07631578947 3747.8043 4067.41257142857 6503.76578947368 14405.6032 15439.9703018868 12972.687 11444.5063157895 14325.3 13970.56125 14754.08 11887.4133333333 22552.6411764706 843.479999999999 83179.0969411764 4597.569 737.391358905368 25840.0955555556 15170.8016470588 13495.62 33802.109 39882.0415833333 39349.6233333333 34234.46532 [1103][M]+ [M+K]+ 490.245 [M+Na]+ 506.213 10 1 47 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Limonoate;Hygromycin C01593;C17579
M529T419 0.295104332772695 6.99844817359027e-05 0.00216450216450216 0.000458899917327946 0.00565386624040257 1 1 1 1.05119377845874 Sc:Vv 0.0656129624289832 0.0604912024064522 down 12237 M529T419 529.271012190023 529.268005850596 529.273963599726 419.12 417.949 431.66 21 21 9341 16568.58 11829.384 20211.4578947369 13564.87 17714.0084210527 20315.13975 15099.414 15534.4834193548 13672.0432432432 12151.9114285714 14324.195 13843.2 13238.244 13239.9529411765 25533.51465 17652.1265624999 27948.0533333333 18801.8627777777 10307.80035 24741.9986666666 7577.54831542969 5616.09094848633 2931.05765 7249.50583046361 6296.17944335938 8423.00557250976 [1105][M]+ 14 4 70 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M529T424 8.60618980945921 2.26442996922285e-07 0.00216450216450216 1.06919289751618e-05 0.00565386624040257 1 1 1 1.41421260282667 Sc:Vv 0.0854766638952873 0.0406876950418586 up 12227 M529T424 529.161371258944 529.15257506261 529.165349937759 424.371 420.814 430.278 24 22 34760 19516.33125 15239.768371582 22315.4817333333 11527.8432692308 14365.2832557415 8918.87244591346 139761.863571429 134808.118933333 145261.862068966 125531.951538461 133892.055555556 126996.018607143 137510.87475 156705 15569.84885 12609.806 21906.0165 15271.2073658131 18511.5143478261 29455.7854545454 280074.456793104 160163.896137931 143132.030588235 230445.3888 145330.815 232760.789333334 [1096][M+2]+ 20 5 212 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M529T478_1 6.02981282450824 3.05053773677509e-05 0.00216450216450216 0.000264065578608493 0.00565386624040257 1 1 1 1.106090766409 Sc:Vv 0.340724762306661 0.0803200115556654 up 12219 M529T478_1 528.974305577234 528.971781474421 528.976831879052 478.491 472.306 494.48 30 26 14464 28694.7013571429 6766.85000000001 11700.3571071429 21756.6189473684 19860.0285882353 31943.5742105263 123320.840487805 135727.735 173934.897115385 135686.487096774 167419.67722449 240736.492390625 182643.245947368 63499.9573636362 19846.5978 6964.58388888891 6306.59713043477 23410.54056 14930.9253333334 19602.332275862 100545.40755 95732.3428571426 74070.2784000001 83464.1557999999 65039.3663636362 83498.7599999997 [1093][M+2]+ 120 1 78 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Noviflumuron C18876
M529T478_2 10.1479756691074 2.76802817391665e-06 0.00216450216450216 5.49288688971795e-05 0.00565386624040257 1 1 1 1.40063641000498 Sc:Vv 0.121129402464211 0.0398761266608971 up 12229 M529T478_2 529.171742395394 529.17014987502 529.17266891914 478.138 474.436 482.57 14 14 27937 6274.59380139803 13134.3190179122 8297.01232910156 5241.4114765368 5139.80055236816 4077.31466192948 28205.6884615385 39428.9 37195.3310909091 39374.0343333332 38148.2765909091 36821.8828571429 37450.5295 29858.4957222223 4230.376953125 2082.98480987549 3489.00379136029 5375.05664223119 1496.04568160208 3689.48880615234 141384.626842105 91849.9972173912 85082.2800000002 56323.1115789472 60530.2400000001 98793.04395 [1102][M]+ 120 3 181 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Tremulacin;17beta-Estradiol;17beta-Estradiol-3-(beta-D-glucuronide) C09973;C11289;C15207
M529T509 9.15241739010227 1.15559972384714e-05 0.00216450216450216 0.000136663722409748 0.00565386624040257 1 1 1 1.55247254930428 Sc:Vv 0.211121210489901 0.0675351957559708 up 12218 M529T509 528.963372441279 528.958831382593 528.969767446576 508.517 502.615 515.06 24 24 6215 4493.60000000001 1627.18566666667 6144.27066666667 5881.99099731445 2748.18269230772 4658.9580909091 20794.3249166667 24505.6686666668 34820.3132 29230.8386363636 24704.2799999999 19964.4218636362 20511.8802777778 22722.4616363637 10296.0378947369 6557.73600000005 4094.71229032258 8311.06989473684 8536.46999999999 11296.0139875741 47924.8225925927 70076.1489999999 38373.5433333333 93531.7899999997 29323.69668 37254.5715483871 90 3 121 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M530T408 0.122314825178724 0.00484718416641758 0.0151515151515152 0.0114816992341779 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.33799524161149 Sc:Vv 0.802584780718865 0.00443427103914039 down 12243 M530T408 529.942772705319 529.940638638339 529.943724657492 408.265 406.146 409.408 18 18 4655 2397.11444444444 5776.69199999999 447.028266059028 3740.605 6649.38000000001 6526.54722222225 14428.7439999999 12238.058 6109.13800000003 3160.96666666666 1901.25 3886.72000000002 3862.63624999997 0 5416.31999999999 4805.35919999997 10058.98 4132.96674999999 5269.17400000003 3816.59499999998 244.749229431152 0 0 394.338134765625 0 0 [M+K]+ 490.981 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M530T41 6.1048899735844 0.000470186863116813 0.00216450216450216 0.0018562749998873 0.00565386624040257 1 1 1 1.18997551105596 Sc:Vv 0.252816352431368 0.148250890705714 up 12254 M530T41 530.206945497001 530.201323181842 530.209213553203 40.817 31.822 48.13 19 19 6222 2002.14308498217 1734.8891 1895.40372848511 1265.25831471319 595.307777777778 2531.83032 5215.24514285714 6161.01747619048 5032.33676470588 4727.16941176471 3386.0862 7886.33617021277 5900.81739130435 4214.856875 8056.07157894737 775.142897129059 25207.3819411765 1965.41140415358 1045.1783818784 9380.21 5127.66833333333 6653.676 12289.6186092211 19824.248125 14026.7546666667 15089.75 [1103][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 13-Dihydrodaunorubicin;(13S)-13-Dihydrodaunorubicin C12430;C12433
M530T425 4.29439444323702 1.38770807360328e-05 0.00216450216450216 0.000154608986809707 0.00565386624040257 1 1 1 1.18048098487564 Sc:Vv 0.100828892101321 0.0676726402065742 up 12250 M530T425 530.16366289027 530.157481065995 530.169631021446 424.813 420.569 430.278 20 18 5810 7247.36079289363 6469.45048405574 10019.3872296369 3295.5 5601.340037028 6147.23655395508 30512.9699333334 26208.3657142857 29326.34859375 24864.0012173913 23841.54744 24964.0985294117 23094.6105 28507.2932307692 7525.65576171875 6168.07231695002 8065.47342017389 5448.15699999999 4248.62288461537 9691.80368421049 57295.0400749999 36059.7297931035 25733.7675 30600.4955999999 32587.64 51037.1306666667 [1096][M+3]+ 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M530T479 6.83160313679598 9.03112761229e-06 0.00216450216450216 0.000117257530109787 0.00565386624040257 1 1 1 1.28182429300175 Sc:Vv 0.111687400407835 0.106180698358641 up 12252 M530T479 530.174646545526 530.172662074729 530.176568929381 478.583 474.436 483.209 14 14 6419 1989.0513865153 1218.595 3640.14953613281 1500.15635600843 3335.54509061926 1486.46024576823 7475.91166666665 7682.75123809525 8393.49362664474 7219.59447058821 9383.63623529411 6948.36599999999 7003.58750000002 7301.62263157897 1099.60509406196 1252.21881103516 1202.01717601103 1127.50666300456 644.508888646176 763.534192537007 28595.43 16993.6494347826 17368.8425 12642.0426666666 17720.2025 18485.8828571429 [1102][M+1]+ 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 20-O-Methyl-19-chloroproansamitocin C20135
M530T508 6.32265920743634 1.46018719367511e-05 0.00216450216450216 0.000159845631620468 0.00565386624040257 1 1 1 1.30895149368207 Sc:Vv 0.159055472613589 0.147197858467693 up 12244 M530T508 529.965535836159 529.958764557069 529.968542737312 508.098 502.025 512.879 16 16 2709 1687.22696940104 2191.77536132812 4058.20631578947 2799.73059082031 2196.9101980109 1982.54563751221 11469.8372 10792.62504 13199.57 8269.29187499996 9271.62285714281 10911.4832392154 8413.82793750003 9561.65522222227 4712.91758544922 1865.81352631579 1303.8 2361.28235294119 2283.02581787109 3184.59979587131 18838.1414516129 29170.2489795918 9410.19005621047 30254.99966 13359.5353513513 14013.3782352941 [M+H]+ 528.962 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M531T377 6.94752446931294 0.000964012626518541 0.00216450216450216 0.00321985694601662 0.00565386624040257 1 1 1 1.05959719686587 Sc:Vv 0.0892444233297253 0.0549207571243575 up 12270 M531T377 531.166713716068 531.164713501042 531.168431664692 377.4635 374.187 380.084 14 14 25410 3944.8047421104 3612.75614275251 5208.93307640439 3825.31293367085 3403.42863464355 4113.07046203613 77044.2245185185 72425.6127000002 83664.9426000001 77291.7039999999 70743.4449999999 71386.5749999998 80648.741 86801.9599999999 5711.17111511231 7305.7158425071 6329.78252410889 5820.64091273716 2968.66895502264 3871.64644775391 84072.0849999999 65838.2107575758 16137.2693684211 37686.3142857143 15142.3666666667 38358.7041 [1106][M]+ [M+H]+ 530.162 3 3 60 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Palmatoside C17507
M531T419 0.169867403279972 0.00115445972757421 0.00216450216450216 0.00370937964068442 0.00565386624040257 1 1 1 1.45130013028272 Sc:Vv 0.606002244472794 0.029929167087617 down 12265 M531T419 531.085410484183 531.081065663541 531.089068204461 419.208 413.755 425.406 23 22 14353 87541.3339999999 64606.498064516 40966.3166666668 73244.9426923076 83589.2376206895 57393.4092666666 112560.881714286 71654.8157241379 46055.2838709677 35851.697 33299.9606153847 41016.0448928571 50306.013576923 7143.64923076924 60257.751735294 22110.4404705882 30565.9612499999 70230.06 48350.9114814814 61846.7510322581 6768.41488235293 11883.0600585938 10580.7714614868 3039.52111111112 9311.42267211914 11767.8941687012 14 10 92 TRUE FALSE 0 0 1 0 - - - - - - 1 eupatolin CPD-14912 1 Aurantio-obtusin C10303
M531T441 12.504120191784 0.00132173423272419 0.00216450216450216 0.00412301124280664 0.00565386624040257 1 1 1 1.57634091702767 Sc:Vv 0.261004420161513 0.0327906757479356 up 12269 M531T441 531.152318280324 531.147345926954 531.162232300754 440.97 402.807 450.914 19 16 10590 4506.62482492547 4117.57110775218 1831.92 3517.00122748481 4585.73924424913 356.290909090907 3158.1458181818 6960.35725806452 6877.09333333336 4102.91699999997 5718.09333333333 7064.83555555555 4997.8769230769 6266.66305555556 5175.4862168256 2909.1647644043 10427.6458740234 4322.57132636176 3436.11757940995 4250.15836109835 52543.3664999998 52896.9650000001 7111.84166666666 57434.2733181817 8427.227 20952.1904761904 96 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 ketoconazole CPD-4503 0 - -
M532T236 4.33734570744939 4.14978465472484e-05 0.00216450216450216 0.000327051607850652 0.00565386624040257 1 1 1 1.15842254127181 Sc:Vv 0.179599090284039 0.168754243248111 up 12298 M532T236 532.303333359016 532.30102804627 532.308578471168 235.906 227.564 251.705 18 14 2697 1348.19610232399 1979.67718251546 1711.36518443714 2542.52705980384 1910.92174530029 2934.90711558949 7773.61590909092 5250.08647058824 7324.688 6340.9791 4274.63866666667 6039.35170464767 5422.40937499999 5918.86075701032 2569.11542053223 813.450000000002 3725.46281249999 3881.32476744186 1314.68835449219 3800.84403644909 14085.4954666667 11998.6855625 6733.73571428571 19200.0930344828 11590.6089142857 7038.70117647058 39 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M532T30 864.355183614702 5.51349212232419e-06 0.00216450216450216 8.56302865022002e-05 0.00565386624040257 1 1 1 2.65951255462142 Sc:Vv 0.180098428242347 0.179241160166597 up 12295 M532T30 532.252807363137 532.250823867806 532.254223248591 29.886 28.674 32.166 14 14 260532 66.8695335388184 620.807940891811 524.067901611328 524.349583794089 352.369740931193 695.397548675537 98313.3661 91337.8221428572 129308.074857143 80163.815 102446.08 112264.620869565 75359.334375 101611.88928 1313.91559500443 658.478336334229 1167.42584109306 752.359632968903 940.104094673606 693.573723912239 454961.273333333 651846.776842105 524886.55695 475200.410526316 471725.774210526 543838.449 [1108][M]+ 1 12 1047 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 Harringtonine;Syringolin;Nomilin;Gomisin;Gomisin;Gomisin C10597;C15701;C08773;C17814;C17817;C17818
M532T318 3.47688388529181 0.00253050359531929 0.00865800865800866 0.00685825974416065 0.0176845392272772 0.944444444444444 0.75 1 1.11254395367761 Sc:Vv 0.383393408789672 5.26637656877937e-08 up 12287 M532T318 532.123735608369 532.116479562766 532.129363077222 318.448 304.725 322.868 20 19 12962 11516.9267058823 5657.41839999999 36004.5833333334 18809.5651844945 8987.68958823527 17769.7886920797 10097.6405882353 13169.6221333334 27313.1597689925 18409.3555555556 21393.5625 30317.4682617188 12623.82 18447.71540625 15091.844 16875.0268147786 16898.1136621936 9386.65135135135 8245.6866666667 19608.3921666667 32239.6228571428 33092.8603493827 22516.4443170732 8927.49933333332 40063.357147541 36973.362 [1087][M+4]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aspoxicillin C13269
M533T252 28.1369677087463 0.000170024964428417 0.00216450216450216 0.000871775707479382 0.00565386624040257 1 1 1 1.69778238735968 Sc:Vv 0.825685893309868 4.63605580457494e-08 up 12311 M533T252 533.198068012702 533.189865512178 533.198880322401 251.77 247.176 263.307 21 14 256755 12086.4641017914 13058.0749113663 24708.1519616168 15416.5978486434 16666.3178362165 13097.1691894531 22550.7595714285 140278.540153846 339916.722530612 165402.873 175272.29 183626.107826087 112722.165555555 585147.575571429 8732.34152885105 11205.0851760138 17209.159538269 11141.9869308472 5847.50178237188 12868.5127120245 108579.5085 547347 153679.23 1470819.28125 425632.405170732 539005.424521739 100 12 139 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Microlenin C09510
M533T30 72.161151778195 3.45081592424885e-06 0.00216450216450216 6.39924965637126e-05 0.00565386624040257 1 1 1 2.1751818914786 Sc:Vv 0.144220963430642 0.142217533400878 up 12313 M533T30 533.255830904815 533.250417767888 533.258223355031 29.882 27.417 45.158 21 21 104956 2443.58741176471 932.824 1208.03406357765 4951.08123529412 1275.42857142857 1294.68008259365 33989.3148 30069.40025 43977.2294117647 32013.4292307692 38324.9423076923 36679.1784615385 29452.0725714286 34154.50544 7907.6475 2996.42392730713 918.348543984549 3936.52848103841 1573.59333333333 16650.06 153684.701333333 233240.9714 182871.3348 167881.803157895 168037.092631579 206525.643157895 [1108][M+1]+ 1 1 44 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Nebramycin;Thiobinupharidine C18001;C09990
M533T381 3.47576514917797 0.00321441420399222 0.00216450216450216 0.00825545145989188 0.00565386624040257 1 1 1 1.04558018674851 Sc:Vv 0.197204431886023 0.0932167219373662 up 12306 M533T381 533.102326562396 533.100035033061 533.109349931919 381.159 364.065 382.37 16 16 9911 6423.95138888889 3068.30093333334 7500.53452148437 5421.55193752713 4752.69895854749 5908.19440660979 6945.05857142855 9580.72515 8499.55276470588 9202.73684210526 12092.3578947368 10962.9631578947 9260.53200000001 6929.755 4955.17331735711 5477.14293333333 6706.21922810872 5650.19170018246 3824.0276550293 7489.53686523438 35399.7281052631 25945.6564736841 7885.42300000001 6863.39999999999 14917.84 18997.13205 [M+K]+ 494.139 23 2 92 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M534T190 40.8578920367038 4.52971117006303e-05 0.00216450216450216 0.000343143132902262 0.00565386624040257 1 1 1 2.00829456926154 Sc:Vv 0.582930971550512 1.13214349783531e-08 up 12326 M534T190 534.294102478183 534.29079995644 534.295696990236 190.45 175.305 196.908 25 24 17423 7971.55416666667 6158.53237127489 9988.54543585526 8032.03947368421 9863.30849999999 14225.7894545454 5409.80418181818 18149.02125 32165.6966071429 48081.0494444445 58590.7752 40023.3671142857 12685.874 37167.2140344827 24047.6468181818 22023.0086619718 9217.62585714286 27367.5858157895 10533.9483658537 29313.8570588235 23258.6120454546 148826.777419355 228709.834658537 227979.127096154 142780.648214286 134520.1171875 [1111][M]+ [M+K]+ 495.333 113 7 32 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Eriojaposide C17889
M534T208 29.5665557413727 7.5500151128936e-05 0.00216450216450216 0.000481636069898481 0.00565386624040257 1 1 1 1.86900656001582 Sc:Vv 0.659654492948489 2.47787541454812e-08 up 12327 M534T208 534.29360363183 534.29229173669 534.29589107062 207.579 201.402 216.85 18 18 30689 3561.29653333333 8924.3176875 5552.94596935454 7307.5 6413.50999999999 4311.78988037109 5365.83761904762 11603.7973333333 27726.8443636364 34016.1818181818 44146.4118067424 15047.0124254729 6805.31250000001 35036.0337083334 16084.0044166667 6647.43253928737 23863.182972973 19378.504 7633.95300000001 21065.7558571428 18176.7307692308 98273.062020874 122794.098947368 62961.7175292969 98183.5200000001 52602.383 [1112][M]+ [M+K]+ 495.333 118 6 152 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Eriojaposide C17889
M534T252 18.8193656375478 6.38714455243792e-05 0.00216450216450216 0.000431572750017314 0.00565386624040257 1 1 1 1.6060456923399 Sc:Vv 0.455786378534997 2.40560026233538e-08 up 12322 M534T252 534.201290806132 534.193403540994 534.20545273121 251.6255 247.171 278.255 24 15 76166 5596.66234529935 6792.30754394531 8019.38167419434 4056.136875 7282.98235806552 7932.43182789196 13111.41875 76868.8391400001 94433.2510588235 53639.5649999999 51270.3333333333 49200.4863157895 38329.2631578947 77955.0431 5695.39876464844 7134.3522644043 8148.58240855824 5180.02102661133 1259.26522222222 6828.1018892924 62541.5712499999 136897.38 59474.52 418242.056842106 81973.2009090908 143820.396434782 [M+K]+ 495.237 68 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M534T31 68.456870934002 1.32156744726379e-07 0.00216450216450216 7.96291856000057e-06 0.00565386624040257 1 1 1 2.06558893951239 Sc:Vv 0.230168202621773 0.230777597196725 up 12325 M534T31 534.26569994749 534.254520368676 534.266971239085 30.632 27.753 46.82 17 16 70824 1518.8217086792 966.384731292725 497.469872117043 2074.41557142857 1010.96290940505 573.256807599749 35983.1943571429 34005.2796428572 48302.3768 28200.88099823 35661.3143333333 39557.15 23019.5105714286 42981.6194117647 1449.63061952591 793.205000000001 1221.46973419189 2048.67894736842 1396.29647214072 5561.6685 151970.9515 153834.750315789 61753.9773529412 84767.8945 62757.1666666667 87563.8863157895 [1108][M+2]+ 1 1 145 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M534T41 3.64152533609968 0.0011861674468499 0.00432900432900433 0.00378446965335529 0.00981981553079373 0.972222222222222 0.874305555555556 1 1.01407057283618 Sc:Vv 0.399254854224594 0.152625282800691 up 12330 M534T41 534.487296928713 534.483573899223 534.490501146544 40.563 37.888 44.66 23 23 11390 14752.4588235294 6061.44 3924.88555555555 4463.47216666667 2484.6201133728 4759.08857142857 7433.208 4290.41928571428 6729.45 5121.748 5452.6 4308.77090909091 3139.08557946341 1385.45317840576 8447.90625 6419.12150000001 11398.4236363636 18941.906625 20129.85 5307.56571428572 10192.472875 13785.7632857143 14644.74 10255.1245714286 14143.9885714286 11759.91328125 [1113][M]+ [M+H]+ 533.477 10 1 36 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M535T160 9.76515800026982 0.00503541707004988 0.00216450216450216 0.0118260883924444 0.00565386624040257 1 1 1 1.2868327436301 Sc:Vv 0.196539842064094 0.19269201825832 up 12345 M535T160 535.213345932576 535.205592573617 535.2165014819 159.588 134.049 167.083 21 21 10252 6098.32 3840.87578947369 3895.59670588235 5227.71759999999 10025.5101818182 6175.93044444445 15062.1951052632 26631.7382958984 24536.5461818182 28167.4373181661 28572.1617391304 21158.416 26899.964 27854.3663703704 5799.21394736842 3686.9575 15785.0706585366 8886.26514285714 4918.15361022949 15511.4079428572 27400.6721875 26553.8597076416 204758.547237288 19616.5537298794 145844.782727273 65581.5917307692 [M+H-2H2O]+ 570.23 33 3 67 TRUE TRUE 0 0 1 0 - - - - - - 1 aclacinomycin T CPD-15541 0 - -
M535T190 9.59842957939999 0.000601069619937788 0.00216450216450216 0.00225343607194151 0.00565386624040257 1 1 1 1.50303943728698 Sc:Vv 0.442318966342699 0.200970964435205 up 12350 M535T190 535.297035048479 535.292911552454 535.300507094249 189.718 175.294 195.75 20 17 4882 2661.90265123772 2539.65069798061 5108.98025288301 3757.4229375 3751.14671271188 2043.132 3678.28468965518 5739.96979849679 9490.38456000001 12035.6983461539 17511.1678125 7693.57537896293 11363.5216781609 11899.2124482759 6396.77666666666 4715.19371582031 4613.88749999999 7858.818 3498.65616861979 5167.01111111111 8410.29630769232 40597.4158333333 70011.1308124999 23394.3711666667 34770.45125 40741.8126315789 [1111][M+1]+ 113 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M535T207 8.32602139277831 0.000485186976958918 0.00216450216450216 0.00190208178996532 0.00565386624040257 1 1 1 1.45826716366039 Sc:Vv 0.503301727653811 1.23076689655114e-09 up 12351 M535T207 535.297047376386 535.293231428652 535.299108944409 207.451 201.402 216.85 15 15 8885 3243.88176269531 3214.28273010254 3206.086798928 3019.12018648783 4432.81447727273 2398.08526829311 3014.88717391304 5654.98673148777 10459.640125 14090.3221621622 13990.9753341675 6306.5421295166 4657.47894287109 9760.24152235551 5446.35000000001 3158.77130434783 5922.09473684211 5928.70705263157 3048.534 9114.23576923076 6085.24938461539 31384.67585 36831.3171428571 16568.7681111111 28828.0842105263 17072.6774705882 [1112][M+1]+ 118 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M535T257 6.44755037685186 0.000197721628122351 0.00216450216450216 0.00097101636668107 0.00565386624040257 1 1 1 1.30276850945354 Sc:Vv 0.295533155790833 0.23314068929326 up 12347 M535T257 535.234997578967 535.232194901882 535.241371092777 257.397 244.613 261.805 19 18 14803 13869.3154907227 4821.75555555556 15047.2613067627 4255.56968421053 14437.1009979248 4434.04422222222 33455.81785 25890.9722222223 48025.0261836735 26041.5752380952 28078.5265 25360.6590909091 21529.7562666667 22397.715 15741.3062896729 13583.679800851 6667.18064516128 2647.9932 3052.92436842105 18344.7360859533 59778.8473043478 80376.658021739 22681.9984615384 39411.7341851852 66892.7791565926 108920.886314623 [M+2Na-H]+ 490.262 [M+H]+ 534.237 63 5 334 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Jamaicamide C18214
M535T31 50.4717136981254 2.00914421477729e-08 0.00216450216450216 2.81208434918293e-06 0.00565386624040257 1 1 1 2.07845652222958 Sc:Vv 0.175821590370738 0.178560149002456 up 12349 M535T31 535.269610232666 535.260943732489 535.271419158544 31.003 29.834 58.566 15 15 22683 332.662554604667 323.290853182475 277.282597732544 480.131793388954 860.011180241903 639.235427856445 13172.25875 11846.0222222222 14154.6143882275 10436.0428571429 13631.4998 11168.1553846154 8472.01435714286 14342.4 1068.5069167614 3136.9488 1873.19617366791 1461.2097368421 1731.80615384615 1169.34586906433 43179.0058536585 47500.5404444444 17519.6210526316 27627.1101111111 28007.8705882353 25191.2923469543 [1108][M+3]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 pyropheophorbide a CPD-10296 5 GV;Pyropheophorbide;Pedilstatin;Polypodine;20,26-Dihydroxyecdysone C15096;C18064;C09143;C08834;C16500
M535T311 12.8229824663911 0.000751695696988288 0.00216450216450216 0.00266838354755172 0.00565386624040257 1 1 1 1.40129772870577 Sc:Vv 0.379157252495255 0.0178118246887959 up 12346 M535T311 535.234361892753 535.231842308104 535.235342659105 310.6415 295.358 320.054 34 17 34595 6336.1055 6309.52453613281 4544.55414285713 9315.99608018663 5987.26600646973 5655.77190992567 42538.0498124998 52182.9908823528 52710.588 58585.8408124997 59502.3918823529 50816.6266666668 61710.4949999999 113344.677393939 7731.59598350525 3516.14457142857 10614.2963903091 6866.83378219604 2882.184425354 8142.0441571404 177594.158749999 333646.256510204 35407.732 188507.808461539 94449.8478 72970.7123076925 [1110][M+2]+ 105 10 334 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Sarothralin;Bisphenol;Fexaramine;Antibiotic C09969;C14511;C15649;C17703
M535T322 0.0992461163371082 0.00440753552695967 0.00216450216450216 0.0106536585506712 0.00565386624040257 1 1 1 1.28702808832184 Sc:Vv 0.19732092259468 0.120162897115175 down 12338 M535T322 535.140275210552 535.129939308183 535.14247276341 322.261 307.186 324.773 22 22 76772 267675.162105262 20385.029032258 21750.6013333334 22554.54405 21792.6534 112450.598941177 35496.2680526315 29960.7800000001 38011.545 28730.6438095238 29554.8617647059 36577.3025641025 34165.6405106383 48274.3875000001 33992.5730769229 19800.6250909091 30273.8337777777 105372.8 23711.6740588235 82855.136 20012.6239375 4741.22893750002 5339.87941427792 24869.4830501781 5367.042904324 12334.8249766032 25 2 95 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Talampicillin C13978
M535T39 10.6838231840864 2.98933934857559e-06 0.00216450216450216 5.80247429883186e-05 0.00565386624040257 1 1 1 1.61731901629158 Sc:Vv 0.205659058499542 0.188720360138351 up 12343 M535T39 535.194189149295 535.190557508462 535.203339269394 38.8195 28.581 57.808 20 14 18454 1998.55090909091 1057.88650226593 2601.87097569516 1777.64208984375 1271.30852912454 2842.51238095238 7529.86133333333 10422.3714760228 8223.2304 13144.542754386 8760.89208333333 8649.135 8154.65652173913 7635.41578947369 5304.14943695068 4457.48996734619 10408.9476115578 2792.46127479955 3325.01864284939 4233.42626712197 21007.4166666667 21520.3296842105 51038.7022173913 17741.5077972412 14440.17 18900.9462222222 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Glaucarubin;Piperacillin C08760;C14034
M535T41 0.0447876159427052 2.81084419381819e-08 0.00216450216450216 3.33809042290106e-06 0.00565386624040257 1 1 1 1.48715568844072 Sc:Vv 0.823934180768207 7.57321505954187e-07 down 12352 M535T41 535.488866577814 535.486199049221 535.491589156314 40.5295 38.428 44.66 16 16 5668 5455.494 2638.91 2300.908 1389.01988067627 850.44958114624 1881.8 2041.6716 448.767372131348 0 1804.31 210.291217803955 96.8627101353237 1192.15292129517 274.983904157366 3458.81714285714 3391.234 4706.158 6199.5505 8680.2857142857 1625.24571428572 4828.2895 4561.29783935547 6721.64 5479.64957142857 3704.456 3021.69117391304 [1113][M+1]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M536T316 4.55107298908527 0.000700557430759005 0.00216450216450216 0.00252703513468702 0.00565386624040257 1 1 1 1.15517249430478 Sc:Vv 0.278888305687094 0.265838334677641 up 12363 M536T316 536.238092266417 536.236033151976 536.240307869413 316.056 309.18 320.054 17 14 11472 9078.99741794752 8197.01545715332 14868.4847702753 10438.0340652466 10015.9058074951 8128.89448746391 20394.6103703704 15614.6205454545 18889.8169411765 32489.9934482759 25765.249969697 18623.808 15121.794 19837.1301999999 10053.3579340396 12536.4180408825 12699.6839599609 6117.76269253817 5253.81595958363 8881.2235266644 79621.9 93201.9872727273 20849.6818181818 65086.0073333335 27876.105 51080.0986296296 [M+CH3CN+H]+ 494.201 36 4 326 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M536T32 7.07402231612286 0.000175216102343702 0.00432900432900433 0.000891395809283817 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.24671557600951 Sc:Vv 0.35974727253258 3.54638522469416e-08 up 12364 M536T32 536.412753506653 536.407957075523 536.419026347363 31.886 29.834 34.935 17 17 6630 1517.66465918223 3515.93125 1759.38936901093 1148.364 1190.09088516235 1350.622 2346.0225 991.950249671936 1245.41679382324 1168.83124215262 1307.9 1593.92718941825 636.220105852399 1515.894 4294.65454545454 2793.85591666667 2521.29133333333 7035.14 4649.53333333334 998.5528125 2046.54868125916 8614.78799999999 12521.3897142857 9207.055625 7645.24090909091 8667.1 [M+CH3COO+2H]+ 475.391 [M+Na]+ 513.425 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M536T322 0.19346278193327 0.00235344554397777 0.00216450216450216 0.00647275767785708 0.00565386624040257 1 1 1 1.15215573177923 Sc:Vv 0.368768877858107 0.181583997012355 down 12357 M536T322 536.143309106097 536.135036989578 536.145680261507 321.8865 303.268 324.273 20 18 17999 63727.266842105 7127.8396875 12755.397164481 6689.5234375 7487.83823333333 25055.4453571429 12873.7287692308 13431.1742307692 8011.53230769228 5384.14153846155 10031.7094736842 16390.4442545573 18262.79 9084.82125000002 13062.4511875 6621.93219999999 12784.945 30649.6424999999 6775.52849999998 27802.5067999999 9924.87023925781 10093.7733285086 2566.02659912109 5525.71171428566 1933.80489095052 5215.05426897321 [M+CH3CN+H]+ 494.112 25 1 18 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 11a-Hydroxy-7-chlortetracycline C21439
M536T345 0.0263196833117662 0.0003662852056504 0.00216450216450216 0.00153938513185632 0.00565386624040257 1 1 1 2.25508915066543 Sc:Vv 0.132726560172114 0.0165245800529688 down 12354 M536T345 536.024947162472 536.023566265161 536.026638958464 344.926 341.633 347.574 20 20 51250 86818.3697647058 37588.2879999999 77316.6786666666 122933.595176471 159708.88888889 68043.8733333335 27890.8472000001 29878.9920000001 27713.8549333333 20893.2828461539 23778.036 29678.467 22957.5937500001 21416.6276923078 37496.9841764706 71984.8217647058 48468.0695000001 24351.6152941175 67327.0469374997 51268.6566666666 439.401175362723 189.207366943359 154.799194335938 436.757629394531 0 432.915318080357 [1116][M]+ [M-2H+3K]+ 421.151 4 13 136 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M536T372 5.25648305780992 0.000239431883725829 0.00216450216450216 0.00112017535096083 0.00565386624040257 1 1 1 1.14811899995554 Sc:Vv 0.167894051297467 0.0312896611012174 up 12356 M536T372 536.136705540912 536.134623964721 536.140837044703 371.729 365.966 375.206 15 15 6835 2864.08166144876 2307.91539242393 2486.00035014905 2681.31128411544 2596.09158833822 2856.49150303432 8465.56758333332 10761.8041111111 12188.58435 11993.5818181818 13502.6780952381 9693.35714285713 10386.1745625 12997.8228947369 3062.14111328125 993.855599999998 2342.25067138672 1929.30924265008 787.571875 2672.25748697917 24092.1397894737 16720.4484210526 6439.82727272729 27280.6990909091 14272.3175 19866.2123636364 3 1 18 TRUE FALSE 0 0 1 0 - - - - - - 2 apigenin 7-O(6-malonyl-β-D-glucoside);malonylgenistin CPD-10318;CPD-3422 2 Apigenin;Malonylgenistin C10020;C16192
M536T477_1 145.897230236985 6.97077155538884e-08 0.00216450216450216 5.50035981051722e-06 0.00565386624040257 1 1 1 2.05367995831443 Sc:Vv 0.522457817194419 0.045444969203467 up 12353 M536T477_1 535.996498193218 535.994905761578 535.998435367937 476.724 474.206 491.446 15 14 16549 715.936619808799 375.098341369629 442.05296405993 523.233433314732 343.175347222222 891.14216694079 21376.4442972973 25992.9612 35514.1838571428 31181.4450000001 32509.9686000001 50326.8519999998 62280.1947999999 6198.01893750002 810.021015930176 208.056889125279 528.885572645399 462.900134277344 406.302803039551 984.025909423828 135873.144689655 149234.58575 34129.745 48564.684 19649.7104761905 51094.1747826088 [1115][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M536T477_2 33.6743468208629 0.000413665774544775 0.00216450216450216 0.00167821549735091 0.00565386624040257 1 1 1 1.565020336176 Sc:Vv 0.620890262022315 0.0390470361600136 up 12365 M536T477_2 536.497726556421 536.496715745021 536.498576372909 476.608 474.206 479.461 14 14 16834 0 127.13384291705 0 253.957573784722 0 379.644545611213 19237.2130769231 21244.7165294117 31740.9402 29743.2566666667 28157.0516842105 47430.5904 70990.0363448277 6460.39285714288 348.017560173483 25.2057880602385 82.0734844207764 78.6414998372396 115.390031602648 292.133223684211 127371.21552 140934.052913043 29144.9052631579 44972.3534210525 21470.568 47840.53365 [1115][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M537T242 16.3425364607755 1.59901621140488e-05 0.00216450216450216 0.000169061453214813 0.00565386624040257 1 1 1 1.57951250536106 Sc:Vv 0.120731729678651 0.117527331873355 up 12386 M537T242 537.259031095743 537.25656942441 537.263835865627 241.949 240.054 262.572 17 16 33170 2809.94970703125 2337.23206953569 2171.46416015625 3469.5983505249 3118.05 2369.44947725184 25868.2867647059 30120.1250526315 30865.8272631579 34701.2176538462 30045.9119999999 32305.9505882354 25455.4088421053 33248.8687631579 6004.3035 3784.51126098633 4060.73886108398 1678.76647500431 1640.36131286621 2812.89178161621 95923.3860000001 117426.439666667 27083.0863636363 46099.2682926829 34878.8509523809 47771.667 [1120][M]+ [M+H]+ 536.248 65 5 177 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cucurbitacin C08806
M537T30 19.156468787629 1.14108070986594e-07 0.00216450216450216 7.37125599224936e-06 0.00565386624040257 1 1 1 1.78596076004414 Sc:Vv 0.180698621401386 0.167651252814387 up 12382 M537T30 537.208827820527 537.205963637536 537.213133711406 29.882 28.674 39.045 15 14 49316 6727.73013432821 5513.73053158031 6959.41277476719 6161.86857859294 5460.22572898865 5161.71570968628 36662.3681428571 24433.7019166667 27709.8944 22129.2066666667 22460.8576923077 25981.9473 28507.5688928571 20312.3559130435 6394.91850317092 7030.35685238085 7352.65655348036 6364.12141799927 5789.19784959157 5543.92563870079 87807.240375 156388.415388889 134881.664105263 153884.227368421 148580.556666667 137005.4592 [M+H]+ 536.202 1 3 262 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Schisantherin;Lappaol;Gomisin C10881;C17684;C17819
M537T318 4.59525380349405 0.00422126083562 0.00216450216450216 0.0102986851306047 0.00565386624040257 1 1 1 1.26057485542921 Sc:Vv 0.285640049658733 0.125859263873686 up 12385 M537T318 537.24217131652 537.239518818117 537.250299571924 317.662 310.302 320.935 13 13 11702 2512.32423076922 12499.8306342231 1895.04 10539.4735107422 13792.6601409912 9467.94963582357 8244.9938571429 13897.5683684211 10903.7625789474 13168.9069565218 12795.15 18393.9345454546 17299.695368421 8594.96199999999 8762.54181586371 8815.59643554688 12063.280069987 7617.58096133961 4972.16264612534 9963.28610711349 38497.6969230769 29621.0763103449 24932.8990076969 59740.4633333334 37347.8255165502 47758.0138465034 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M537T362 8.63382934480992 2.47069481244643e-05 0.00216450216450216 0.000223790130276831 0.00565386624040257 1 1 1 1.44569719345536 Sc:Vv 0.304618982132976 2.88200317470133e-08 up 12374 M537T362 537.111872695514 537.109466048807 537.115513983661 361.971 357.588 379.484 17 14 23363 4247.60958584872 2607.22043100993 4572.42987458602 3041.39314469047 2772.26370932839 3373.91262054443 12556.04375 16303.051375 16592.5033636364 24243.9013333333 25351.3468085106 16181.38 30587.7036190476 19743.4077272727 6009.83629226685 8739.04605102539 3623.35602084073 4438.57288360596 6222.34723917643 3665.82882027004 50872.9211111111 116081.596756757 31310.1814814815 29624.7274 65143.140453125 49814.4280952381 [1119][M]+ 51 4 67 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M537T41 3.63434126744259 0.0010154658714553 0.00216450216450216 0.00334890105208975 0.00565386624040257 1 1 1 1.12389306147237 Sc:Vv 0.0816320118364003 0.0817371634146011 up 12387 M537T41 537.265874210038 537.260337354133 537.268616770058 41.4275 30.598 46.185 18 17 5559 5065.47606713431 3662.90632547651 2831.37428571429 1020.966 4440.46182932173 2219.94625 11118.019 8548.0525 10248.839 10559.1291428571 10523.17715 9509.4 9682.780625 10231.1 4647.35252888997 4854.84643554688 7056.79900563558 2904.00284600258 4520.66280415853 2699.87142857143 13474.0251538462 15220.3562068966 13332.8325 27198.115 10428.281477247 12395.76675 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2α, 7β-dihydroxytaxusin CPD-14479 1 Cucurbitacin C08806
M537T44 3.13879070405658 0.00603217724364202 0.00216450216450216 0.0137070560211634 0.00565386624040257 1 1 1 1.06993665588334 Sc:Vv 0.169321656951831 1.80482286830031e-07 up 12383 M537T44 537.208660622693 537.204444716217 537.211440140523 43.9535 39.792 58.346 14 13 5845 2310.1625 1228.9641 5933.65193041633 6453.66280948415 6500.01727496876 2680.36588235294 11214.298625 9353.86783333333 8405.37831578948 9854.63294117647 7600.7991042667 6374.01805801392 10616.3622014663 9763.22862567902 7067.62038639614 7486.1115784896 8812.31224632263 3673.1695 6331.96194637523 4280.9 34043.5095254237 34446.1599545455 54228.3924 32032.57725 31005.0196153846 32743.6472625732 79 5 228 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 7 Schisantherin;Lappaol;Gomisin;Nomilin;Gomisin;Gomisin;Gomisin C10881;C17684;C17819;C08773;C17814;C17817;C17818
M537T458 6.25448487775126 0.000101687608502013 0.00216450216450216 0.000598968543666417 0.00565386624040257 1 1 1 1.29513209258558 Sc:Vv 0.353928543021486 0.243138449195994 up 12371 M537T458 537.073862550906 537.070165065918 537.078055344599 458.045 447.157 468.413 13 13 2734 1948.54775735606 2345.93902587891 2237.92201741536 1767.14179021662 2103.45744920814 770.695194789341 4302.64565217392 10456.41424 8381.52199999998 8449.38590909092 6322.33636363637 10170.4491428571 7086.6260869565 3173.15769230768 2536.2644361413 1636.6147405451 2251.92687324856 2436.41315493376 1899.90150590376 2733.76238377889 15434.4159090909 4893.29084615386 6576.16490909091 16168.3609090909 4136.04214285715 4878.12308333332 80 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bis-gamma-glutamylcystine C03646
M537T477_1 88.7557187030401 9.71334695263753e-07 0.00216450216450216 2.76512881651718e-05 0.00565386624040257 1 1 1 1.93288000385885 Sc:Vv 0.561978888906725 0.0398873350135679 up 12369 M537T477_1 536.996841464082 536.992355242386 536.998248638856 477.141 473.575 493.435 17 16 20303 1627.36227852958 866.12551734561 698.306995738636 920.129599831321 949.968375000003 829.453999999999 22787.56925 30350.4274285715 41297.2402758621 37773.617095238 40366.0579999999 56066.8095454545 82504.5272727271 8163.1606666667 1447.27185058594 676.20945142663 740.277221679688 1137.07962036133 656.316101074219 906.037889563519 142873.1875 196539.490833333 37068.5993499999 81334.8082857143 25787.0990909091 56550.2030000001 [1115][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M537T477_2 95.364792186594 7.26845848805516e-05 0.00216450216450216 0.000470359357982313 0.00565386624040257 1 1 1 1.9958704710103 Sc:Vv 0.570793575921435 8.68742506958535e-09 up 12388 M537T477_2 537.497681336307 537.492821962524 537.499970966768 476.851 474.206 494.637 17 14 13639 0 54.3978271484375 174.962070041233 243.97705078125 138.913528442383 0 16736.4926333333 18607.125 23676.1785 25150.5515238095 25621.6207499999 36981.7065714284 53287.9418181817 4545.26461538461 213.394839816623 63.8572794596354 83.5511779785156 161.001908151727 163.617862099095 271.526315789474 99346.5548750002 124243.942307692 27034.5810526316 51904.6074285715 18501.9111111111 36393.04395 [1115][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M538T242 6.73371623121388 0.000163004111451209 0.00216450216450216 0.000844855751278243 0.00565386624040257 1 1 1 1.23454789699609 Sc:Vv 0.0745271257598026 0.0740999957684145 up 12397 M538T242 538.261741671492 538.260064010142 538.263276442131 242.118 240.221 244.164 14 14 10025 1906.29546286843 2847.9605588046 3551.82994224912 3392.89602938565 1635.20990753174 2287.10304179945 12717.5016842105 12673.665 14303.1228947368 11942.5706470588 13964.0757894737 12087.8611111111 13859.68 12536.850975 1705.96083984375 2587.20480041504 3759.50831519233 1665.32038794623 1090.43255936472 2587.55740647089 39078.7831578948 46100.417 9430.87499999999 13910.463875 13171.3535 23070.8801538461 [1120][M+1]+ 65 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 taurochenodeoxycholate CPD-7283 4 Taurodeoxycholate;Taurochenodeoxycholate;Tauroursodeoxycholic;Beclomethasone C05463;C05465;C16868;C07813
M538T30 65.6764626322676 7.08610303411276e-06 0.00216450216450216 9.98936611175824e-05 0.00565386624040257 1 1 1 2.06955271393464 Sc:Vv 0.0717469539566653 0.0438338936951993 up 12396 M538T30 538.207129554147 538.205712345852 538.219770140564 30.426 29.254 42.09 16 16 274851 3615.92628274645 4563.31011533737 1697.33666666667 3056.14423915318 4118.02554673415 2203.68314961025 24424.6372222222 23795.4411764706 26695.16725 24456.6917647059 21908.74375 21840.1784615385 23671.0764666667 25002.5505882353 2993.82655191422 3744.33164596558 6218.46923076923 3358.66684570313 3437.47907188961 3785.90046923501 69173.9013333334 200772.264833333 486047.4716875 223022.948235294 542931.054 313636.462727273 [M+Na]+ 515.22 1 3 588 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M538T345 0.0489951823014037 1.73007504632619e-07 0.00216450216450216 9.20384267857784e-06 0.00565386624040257 1 1 1 1.81251010732724 Sc:Vv 0.118714245840683 0.109880985966302 down 12390 M538T345 538.023850904833 538.020356143626 538.032178591457 344.926 331.514 358.624 22 21 13269 25115.2355999999 11925.3226666666 22837.41 35877.6419375 43905.0825000002 19902.0833333334 8807.77600000005 8144.27222222221 7722.11880000001 8932.37691666665 7697.71800000004 9546.6451818182 6456.19999999999 7201.38545454545 10757.565 20992.640625 14616.6509473685 7500.72583333335 19851.8408666666 14100.9466666666 2196.41078694661 2065.77351379395 894.888361150568 1040.85333333333 1318.92880526456 1946.14868164063 [1116][M+2]+ 4 9 53 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M538T362 5.07735045386676 0.000305271610312785 0.00216450216450216 0.00133822979469589 0.00565386624040257 1 1 1 1.32105600027769 Sc:Vv 0.23902007392094 0.234941814189285 up 12392 M538T362 538.115513756217 538.112568987489 538.118565786075 361.5415 357.588 369.807 14 13 6470 2445.67858083625 728.974388122559 2309.26958907278 1367.61705900493 1069.16380550987 4183.33470458984 5278.08050000001 6791.05414285713 4491.11779999999 8314.18967741935 4181.84769230769 4828.55266666666 5342.74785000001 5786.0619047619 2485.57185086337 2708.51544189453 2526.80181884766 2272.68982543945 2580.79578944615 1666.83634033203 16200.1392857143 23678.7833333334 8049.08421052634 8635.58105263158 14619.3125 12823.254 [1119][M+1]+ 51 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dynemicin;Pseudohypericin C11471;C10392
M538T466 0.0989657500954817 0.000138119672874252 0.00216450216450216 0.000752663515622594 0.00565386624040257 1 1 1 1.6003129598882 Sc:Vv 0.407801589741804 2.26013583407719e-08 down 12393 M538T466 538.126129086253 538.121735185461 538.129625739227 465.973 455.728 477.505 25 24 9227 11626.5 23321.8160000001 18040.2 31473.46875 24231.3939999999 13517.9637499999 13483.6454545455 5271.46318181818 6422.47122222224 8452.26499999999 8299.83666666668 5187.20000000001 5645.16057142856 12989.6809523809 11887.505 5336.73676470589 9576.65540000003 14287.518 6325.29059999999 10483.164516129 4290.73623076923 2562.60835714286 2410.8708190918 6222.79764705884 873.599999999999 3254.08182301241 [M+H]+ 537.118 64 1 46 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M538T477_1 62.2850069966693 4.27806604183612e-07 0.00216450216450216 1.58311203900159e-05 0.00565386624040257 1 1 1 1.86611371936203 Sc:Vv 0.516470054917364 6.30098322474186e-09 up 12389 M538T477_1 537.997203522625 537.991718883828 537.998317365386 476.7875 466.316 492.077 16 14 9443 545.514025006975 764.49698311942 678.235851469494 523.090400000001 932.674066452753 787.536674862816 12011.7493333333 14898.2288333334 18553.3511538462 18560.6178636364 17780.9280689655 30259.8476470588 33635.1407499999 3715.00355252353 1109.384765625 396.167934570313 672.870579769737 872.305802778764 459.595955984933 763.519613092596 72385.845617647 78945.7592399999 17559.1478333333 40625.9707894736 9874.18444444444 27154.9162608696 [1115][M+4]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M538T477_2 29.4290164049171 3.54492424576813e-05 0.00216450216450216 0.000292680297454325 0.00565386624040257 1 1 1 1.53385210987331 Sc:Vv 0.654770326477757 5.75873820243051e-09 up 12398 M538T477_2 538.496908164653 538.494229283092 538.499040576593 476.724 474.662 488.259 15 14 6295 379.300921969944 264.19886440701 63.21533203125 633.63671875 0 761.280233944164 5497.5923030303 6317.59199999999 8067.03299999998 9804.88842857144 8682.40800000001 11440.1735294118 22451.3325744681 2020.43600000001 203.234143708882 45.7402038574219 83.4052734375 199.82676188151 67.109962864926 0 33239.3770000001 33433.3094999999 9604.12894736843 25859.1600434784 6266.80105263159 12825.7768421053 [1115][M+4]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M539T196 0.306220998215588 0.00849630622899262 0.00216450216450216 0.0181620131516848 0.00565386624040257 1 1 1 1.10308417188631 Sc:Vv 0.289155983335924 6.2481923130595e-09 down 12416 M539T196 539.245082935505 539.241899751931 539.246335880737 196.355 191.564 198.455 21 21 4063 21778.9056 12602.6369583333 18438.9136363636 9410.5252173913 23493.1492258064 14025.24288 23228.6429375 14152.2308333333 11315.8429230769 10778.6925806452 10916.048 12064.3483703704 12562.9852173913 11509.09540625 10201.7479142857 19661.1542068966 9168.09427999998 7425.0126923077 8015.46666666666 9184.61594366197 6521.57627020942 1206.15833333333 9278.47800292969 6182.52245140076 9928.91387939453 7539.66457713734 116 8 65 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Norcholestenol;Eriojaposide C13547;C17889
M539T33 7.87618639672443 0.0245627717638395 0.0151515151515152 0.0442853101713634 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.10019425795243 Sc:Vv 0.693816469699785 0.179509914784192 up 12409 M539T33 539.162328882625 539.152057424863 539.164565324344 32.6305 28.125 62.542 22 17 40007 3260.72618181818 2547.70027160645 2063.83793640137 1993.35121154785 2806.4051277763 2030.15350160145 13544.415 3738.0984 1920.83847058824 6849.49964705882 5057.53670731707 2640.61 2556.725875 5783.43578947368 6362.33656549454 1818.71084615385 2396.14504347826 2134.91464285714 1827.64421052632 2629.367704119 3761.93052631579 14392.0856666667 2778.552 24572.38 15180.042 123402.301843342 [M-2H+3K]+ 424.293 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M539T41 6.45054402993736 4.17586227868973e-05 0.00216450216450216 0.000327150911608529 0.00565386624040257 1 1 1 1.32051155731101 Sc:Vv 0.322903340678927 1.50051642954619e-06 up 12415 M539T41 539.23023177679 539.225776581896 539.238007236537 40.581 31.878 45.969 17 17 27106 1658.76175 1378.56 2951.48371810913 2689.95364681043 4776.05912208557 4630.26837242974 2565.66355555556 11513.0138818841 13559.4386538462 11342.9647058824 9909.53217391304 10859.2709565217 11775.8822222222 10948.6373897899 4478.85493333333 1868.3952 5436.41933333333 2638.36514285714 1347.02181818182 3389.0966 34037.2448 36496.5352941177 14521.90396 22646.010481985 23925.6984422472 55129.3981089872 [M+K]+ 500.274 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M539T466 62.2704842420712 2.67345860337179e-05 0.00216450216450216 0.000237221530564846 0.00565386624040257 1 1 1 2.0397333535276 Sc:Vv 0.535553756108304 1.84152721368383e-08 up 12407 M539T466 539.127042208836 539.119910635562 539.13162857601 466.4615 450.504 478.298 18 18 22995 4241.66823529412 7783.22073913042 5402.93571428573 9301.59000000001 6850.12777777778 4010.47399999999 21222.9015999999 10640.3035583496 10851.5438888889 12602.9031306676 14904.0524347826 17145.8244367327 952.272727272727 5525.93684210525 4227.33300000001 3215.90072916666 2777.89499999999 3793.8600769043 2423.01978947369 3317.7218181818 15054.3282376803 24865.2274800001 15197.7525 113933.425380952 23122.7801186698 18067.1635498047 [M+Na]+ 516.132 64 1 81 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dexamethasone;Carindacillin C08175;C12712
M540T193 10.7324708731637 1.19078881254442e-06 0.00216450216450216 3.17462677303509e-05 0.00565386624040257 1 1 1 1.53897817482564 Sc:Vv 0.474994902350494 0.091408466345568 up 12429 M540T193 540.304116234129 540.301919988341 540.312129053965 192.6215 175.883 201.731 16 14 2651 3174.28185298525 3093.13042958577 5011.06228742928 3068.88009444527 2221.16813723246 4182.27518717448 5184.55352380952 5182.18036363636 8743.00518226624 7977.12858333334 9830.09121826172 3459.12 1834.78666666666 4575.06995026962 485.006 3782.15899658203 10802.116 3460.27647145589 2648.81556521739 7465.09956521738 18248.0491363636 22641.971875 18936.1424285714 23030.7079545455 11813.057449906 16720.2370540541 76 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M540T304 2.73909876246685 0.0225388614643194 0.00432900432900433 0.0412242368133172 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.04955384758576 Sc:Vv 0.29726309651133 0.116100551514327 up 12426 M540T304 540.171172704389 540.162744146335 540.176337396251 303.538 294.732 310.488 20 20 4443 20646.8650882353 5641.03900000002 11739.5475352894 1104.24 9137.34497347745 4247.09492307693 13843.3542272727 17477.8741904763 18186.9875 14482.5016666667 20886.4528450704 15166.2946176471 10467.8029444444 7079.82821428568 10354.189453125 11406.789 10502.3897391304 5886.76552380954 4988.89963636363 14525.7775 28140.2853333334 18402.7855319149 13815.1948242188 15510.735739968 8578.41523809521 15106.2942504883 [M+K]+ 501.21 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M540T32 155.763238576352 2.89305952330896e-08 0.00216450216450216 3.34112225470198e-06 0.00565386624040257 1 1 1 2.20051320347822 Sc:Vv 0.135984600314451 0.126496227535253 up 12427 M540T32 540.22087832056 540.217669575825 540.229047678192 32.284 30.632 41.836 16 14 75689 378.260708148663 489.005157788595 401.019253921509 756.764018719013 233.235032081604 634.916087223933 13440.098 11549.9644444444 16080.1413 14006.3544444444 13305.43 15926.990625 12317.183 15780.8576923077 1658.1256052653 51.4036096845354 244.947438900287 1118.52668353489 758.641272324782 728.784670903133 44616.99 73430.382375 136919.622 65416.3624210526 188247.696666667 119678.756842105 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M540T33 5.51063397017335 0.000528939664021767 0.00432900432900433 0.00203027869079462 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.28415529228902 Sc:Vv 0.271766099363423 0.264008502468364 up 12430 M540T33 540.444551091835 540.440623096501 540.448123900536 33.279 31.654 36.71 22 22 9658 757.612955729167 4260.18384615385 842.774018096924 1433.795 867.204000000001 1910.3385 3862.784 2075.86633396149 1879.04 2507.10444444444 2277.13428571429 2371.50452613831 1693.09309090909 2947.65 10278.8769230769 7572.13333333334 4376.53071428571 6500.04380952381 6391.47953846154 1209.10545454545 6266.7323076923 14412.3489230769 17895.0808125 11617.37225 11799.6558333333 12854.039 [M+H-H20]+ 557.462 [M+H-2H2O]+ 575.46 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M540T399 4.73740704875444 2.88510058107959e-07 0.00216450216450216 1.21143312613403e-05 0.00565386624040257 1 1 1 1.03184596105364 Sc:Vv 0.137507288575819 0.137437661715104 up 12422 M540T399 540.109190548644 540.106693945177 540.111944535472 398.8115 395.549 399.568 14 14 6151 3294.3620300293 3223.73740641276 3908.16004943848 2252.99677590763 2928.91572740343 3590.69751146105 11077.4052631579 11388.3568 10899.9521052632 12737.8705263158 15106.5365454545 9967.05753846153 12424.685 12017.4152631579 1625.24555121528 1276.56986730239 2272.85159301758 658.343846938189 991.35346743935 1389.19034711052 17121.1177777778 15455.58105 22023.8571428571 18432.240625 24592.2073157895 23617.2828571429 18 2 40 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M541T261 6.20714443432665 0.00642564228409862 0.0151515151515152 0.0144546229436392 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.06554541984236 Sc:Vv 0.109939890502381 0.0419604913501058 up 12445 M541T261 541.1877121372 541.187039811598 541.18851985614 260.757 259.804 264.625 15 15 101327 38250.6173974609 15992.25075 26839.409568093 10568.808125 16452.8091227214 71095.5737885975 125415.745 129277.242869565 153936.20725 157883.100521739 164464.315826087 134463.956956522 144294.5025 146598.46952381 21773.7915621671 11055.1822306315 23856.3437601725 12459.3936883836 10471.3652692522 9084.54525955864 535496.118074075 413892.660523811 34664.7324 217941.327529412 144354.026494141 92842.524 [M+Na]+ 518.198 42 12 277 TRUE FALSE 0 0 1 0 - - - - - - 1 gossypol CPD-9526 1 Gossypol C07667
M541T275 0.0764785245526847 0.00210776203479854 0.00216450216450216 0.0059564739197107 0.00565386624040257 1 1 1 1.52686777709548 Sc:Vv 0.59182132006581 8.79358275275194e-08 down 12437 M541T275 541.123115910711 541.118685911978 541.125526905225 274.617 273.373 276.382 15 15 15379 16530.7258666667 5642.22010149275 8007.00359235491 47672.7262941177 15931.7 50348.3409375001 14898.5595714286 6464.74456787109 2574.88295084635 4598.40642857144 5600.43783365885 3996.75342857142 5708.61249999998 4825.25883178711 16437.1999999999 6798.58740000001 7215.66440000003 17144.2506666667 9538.69338461539 17492.7755714285 3657.26348876953 4238.81007167271 1312.62082088695 5469.35208695651 199.55827331543 3356.95423126221 [M+H-H20]+ 558.127 15 2 152 TRUE FALSE 0 0 1 0 - - - - - - 1 dTDP-3-N,N-dimethylamino-4-oxo-2,3,6-trideoxy-α-D-glucose CPD-14681 0 - -
M541T382 0.224809149332455 4.33682796300084e-05 0.00216450216450216 0.00033325546641177 0.00565386624040257 1 1 1 1.05796774074069 Sc:Vv 0.32685620353142 0.29649884771592 down 12440 M541T382 541.151704221004 541.146430384125 541.159066765843 382.3055 373.234 400.316 24 19 7621 50719.0567868853 39112.80228 33236.3493 19897.323 35443.7795454547 29670.912173913 23198.84 29839.2135686274 14838.9806363636 10527.7461538462 19318.9423076923 27510.5671052632 27373.8257746479 30999.7917894737 12185.4286962891 2366.57647058824 6689.84399999999 28379.322125 1922.86649999999 12567.136969697 14083.4383942977 13105.6609298043 13343.6082232931 14860.5320223295 14913.6772651672 14093.8119316101 23 6 333 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Esmeraldic C12116
M541T453 0.249610157973092 6.66620322996779e-05 0.00216450216450216 0.000443294973838978 0.00565386624040257 1 1 1 1.17123874238837 Sc:Vv 0.195828340144942 0.109042780558396 down 12452 M541T453 541.270346052028 541.267031546359 541.273898729986 452.773 451.076 455.778 19 19 7255 21663.3221818181 23330 19071.5186551724 44278.7202352941 24009.6903809524 42702.08 22869.4411904762 17763.6514782609 15775.284 16609.4117142857 20559.168627907 15560.1043043479 13926.2628571429 11741.408 10962.124875 22627.2610379747 24542.2935070423 8937.97666666667 4496.55718439276 14295.9730434783 7836.40585181827 9772.15203857422 6055.35604164817 5182.74462890625 9176.75427246094 6834.62498982747 29 10 29 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Saccharocin;Kolanone C17998;C09948
M541T461 19.5580503156505 4.9860178837069e-05 0.00216450216450216 0.000365536738291513 0.00565386624040257 1 1 1 1.65477109372302 Sc:Vv 0.270351487898833 0.105109576139509 up 12433 M541T461 540.989424408444 540.987397418516 540.99747217376 461.303 445.946 476.058 15 15 7311 1104.42800000001 1437.7587890625 215.81060072955 322.783918380737 1144.26416015625 344.824584960938 17935.9302857143 13722.6763333334 12509.7665789474 11884.2914285715 7375.01999999997 16192.14 14304.5240869565 8252.31733333335 765.223137350643 828.258723958333 946.213912963867 519.190935134888 433.293349322151 717.794063792509 13152.770909091 25272.2226666667 17804.2684210527 25194.2929411764 16300.8675 24888.3200000001 [M-2H+3K]+ 426.116 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M542T206 8.32521328809019 0.000653634094658499 0.00216450216450216 0.00239401123080996 0.00565386624040257 1 1 1 1.23958942672157 Sc:Vv 0.477498342839371 0.228327962807776 up 12470 M542T206 542.319839038945 542.314568347534 542.322258359897 206.04 191.21 215.64 26 21 7518 930.631454545454 3564.63133333334 2968.83652750651 2797.94666666667 2044.7018729762 2300.19738769531 3248.56576923078 11463.0045166667 8930.54927272727 12565.1344827586 15959.3078484848 7040.82154676649 4236.56999999999 13283.5096981132 7264.91294117648 4279.43278249105 13124.22375 6385.62811764705 2269.76 51381.3251333333 8234.39999999998 11029.774 28922.4705882353 13066.954375 5888.34525 8310.10058823532 [M+K]+ 503.347 145 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M542T275 0.0450846847066229 0.000102130457769509 0.00216450216450216 0.00060037389599806 0.00565386624040257 1 1 1 1.86113192215323 Sc:Vv 0.424203491732592 0.256032899279481 down 12459 M542T275 542.12475536941 542.120068889283 542.128527254414 275.122 272.982 276.487 13 13 8544 6453.76054545458 6568.30043247768 5898.85874999999 26654.3156250001 17761.0608181818 25591.7425714286 7356.37620000001 5813.46328353882 2057.27269363403 4288.1839466095 2055.99285 4731.33677164713 6999.2103922526 3727.82777777777 10029.0990714285 9110.25364516129 5882.90266927083 6809.32500000002 4490.03867013114 16813.6234999999 1291.17610473633 2230.74790649414 942.08485921224 4249.30777777781 192.908447265625 1386.30897432215 15 1 256 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M542T35 16.0828267777338 0.00136850845134142 0.00216450216450216 0.00423409312168975 0.00565386624040257 1 1 1 1.59417313588655 Sc:Vv 0.215939907488376 0.190580150514346 up 12466 M542T35 542.236960969465 542.233949546817 542.238999690442 34.935 31.231 44.106 21 14 37735 218.757271630423 0 325.707578659058 0 0 0 7205.605875 10341.3310909091 7350.45342857144 11279.4757894737 6602.3 7430.87372727273 7198.905 6604.360875 244.399199008942 0 186.032213483538 0 127.50464630127 0 29082.54 35013.2216666666 81946.1961851852 38545.92 45170.064 25308.558 [M+CH3CN+Na]+ 478.221 [M+CH3CN+H]+ 500.203 34 3 298 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 Ailanthinone;Castelanone;Simalikilactone;2-Methoxy-estradiol-17beta C08746;C08755;C08783;C11131
M542T460 9.88303678416238 0.000301102251966862 0.00216450216450216 0.00132536846738091 0.00565386624040257 1 1 1 1.30817094915087 Sc:Vv 0.34575730759122 0.154316267838622 up 12455 M542T460 541.989326712161 541.98570693687 541.991137519852 460.161 445.946 475.448 14 14 3351 502.301297869001 764.570554097493 769.943014962333 358.703826904297 796.26936340332 149.074331430288 10444.41284 6299.4501935484 7412.33018181818 3830.96571428571 3489.79285714286 7581.82276923078 7484.52913043477 4843.75 337.921999250139 272.240600585938 253.867584228516 231.144570486886 200.357712965745 270.970540364583 8310.34857142859 10548.3299999999 10749.44 13521.895 7488.97999999998 11623.1978571429 [M+Na]+ 518.994 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M543T224 0.144180972790101 0.000446813944342667 0.00216450216450216 0.00178316074122089 0.00565386624040257 1 1 1 1.26900162807826 Sc:Vv 0.326954522557556 2.86663811988441e-08 down 12496 M543T224 543.239801364057 543.236400278571 543.241454117221 224.0625 213.653 227.225 20 19 6151 26966.2457826087 11822.6245454546 79522.2582777777 25463.58 24576.2137318487 19323.7303125 27591.1250952381 21708.9265319824 14198.4410869565 16991.3177777778 13651.4119047619 16087.9476 30921.362244898 14678.2891363636 10462.4666449505 24499.5533793103 23212.7163636364 6704.28030395508 3851.52073603091 26243.478125 24850.0898 9211.13285714287 10328.5291548509 10636.8036190476 13359.7443565956 12447.7808823529 [M+H-2H2O]+ 578.244 174 5 18 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M543T35 113.807896784856 0.000116972780706722 0.00216450216450216 0.000661177395561987 0.00565386624040257 1 1 1 1.99861442718827 Sc:Vv 0.0622629083820455 7.49507935899318e-09 up 12495 M543T35 543.221719732184 543.219805088985 543.222768102607 35.06 33.454 37.725 13 13 143972 829.346210598946 111.685865265982 996.15532875061 1102.81742174485 440.469477844238 1224.51755046844 31407.3944210526 31314.0687692308 30645.5159375 33528.7842857143 30700.114375 30117.7634285714 35783.9302105263 30859.6017857143 2541.4755510029 2281.41466677189 1388.92010946835 737.451836824417 319.649032592773 2038.67049710891 13270.6833333333 46613.4646696203 214890.864136364 31580.3142857143 344735.298823529 171470.134117647 [1135][M]+ [M+CH3CN+H]+ 501.2 34 4 905 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M543T374 106.855813634019 0.000187162313622705 0.00216450216450216 0.000932401407314468 0.00565386624040257 1 1 1 1.9274602827401 Sc:Vv 0.131666811116114 0.0261690553127063 up 12487 M543T374 543.131093772402 543.118828767776 543.131823024045 373.837 372.139 381.726 18 18 731124 22641.655371415 16731.3799176897 17035.1740330287 14748.944065639 14757.3953201294 13242.4947759455 635260.153684208 807316.103556962 800579.949473684 943088.298947365 888788.672105263 790861.114363637 902507.470897436 904723.93626316 19316.0354791667 3021.26166666664 14769.5126083374 16119.7578125 16431.842 25677.8285714286 992969.669473687 255412.647 2945370.1935 4805566.26486955 3363356.62428572 2815619.204 [1132][M]+ [M+3Na-2H]+ 476.183 [M+2Na-H]+ 498.165 [M+K]+ 504.169 3 8 546 TRUE FALSE 0 0 1 0 - - - - - - 8 fagopyritol B2;raffinose;1-kestotriose;maltotriose;6G-kestotriose;nigerosyl-α-(1→4)-D-glucose;6-kestotriose;fagopyritol A2 CPD-8254;CPD-1099;1-KESTOTRIOSE;MALTOTRIOSE;6G-KESTOTETRAOSE;CPD-13732;6-KESTOSE;CPD-8256 20 Isochamaejasmin;Rugulosin;CMP-8-amino-3,8-dideoxy-beta-D-manno-octulosonate;Mometasone;Sergeolide;Urdamycinone;Raffinose;Panose;Galactomannan;Maltotriose;Isomaltotriose;6-alpha-Maltosylglucose;1F-beta-D-Fructosylsucrose;6F-alpha-D-Galactosylsucrose;D-Gal;Cellotriose;Gentianose;Melezitose;Umbelliferose;beta-1,2-Mannotriose C09758;C16764;C21334;C07817;C08782;C12410;C00492;C00713;C00883;C01835;C02160;C03367;C03661;C03848;C05404;C06219;C08239;C08243;C08251;C21454
M543T409 0.195263236944327 0.00130610782788286 0.00216450216450216 0.00408619205226683 0.00565386624040257 1 1 1 1.17981078808416 Sc:Vv 0.741785574710275 0.141055377988613 down 12477 M543T409 542.974228309015 542.970718722716 542.978602827753 408.545 407.224 415.157 17 17 4784 1697.92000000001 3947.64266666667 1402.08 1462.65055555556 4354.49624999999 3063.00333333334 11226.5046666667 10870.0318181818 4802.04342857139 3057.38269042969 2089.0930480957 4473.45600000002 3383.14428571428 873.300852457682 2481.51985714287 12227.2 6195.30000000002 3274.05000000001 3610.61000000001 3185.28692307692 0 252.583511352539 955.518859863281 195.679357910156 455.623405456543 233.07804107666 [M+2K-H]+ 466.063 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M543T42 8.00243212339896 0.000298486372400626 0.00216450216450216 0.0013169909643016 0.00565386624040257 1 1 1 1.25074667024862 Sc:Vv 0.0818748828080491 0.0800043079786263 up 12481 M543T42 543.109406043642 543.105343165547 543.11333187256 41.6165 39.727 46.185 14 14 8176 778.749811717442 816.032691955566 975.319162845612 511.129103422165 1548.2220703125 631.04788462321 6460.272 6903.144 6765.99466666667 7286.37 7417.35816216216 7104.65294117647 6032.63888888889 7346.78919230769 1106.43640560574 1041.23170042038 591.560431480408 1034.84344983101 560.544352213542 1213.87294387817 7233.4045 7057.07722222222 3104.7 25436.4206666667 5801.46446666667 7499.35838461539 [M+Na]+ 520.12 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M543T425 29.500081105266 1.22479808372999e-06 0.00216450216450216 3.23594406076707e-05 0.00565386624040257 1 1 1 1.79468883946997 Sc:Vv 0.0645848806591973 0.0380646528957621 up 12484 M543T425 543.130897926788 543.129828516422 543.132248822924 424.97 420.814 433.306 29 24 1292304 189257.946296297 88790.1410000001 150885.971277778 116532.3456 144078.7765 40135.3145454545 2179958.30796 2101872.81857142 2176238.4522 2224491.89625 2303511.9264 2282041.58275862 2242098.49962963 2440851.15210714 115638.039 153379.529894737 173214.8862 67051.9514385721 78149.1289710999 209529.1224 5977200.47294119 4019150.79393749 3521966.965 7747319.24399999 4488294.77250001 4424387.37829412 [1131][M]+ [M+K]+ 504.167 20 19 1165 TRUE FALSE 0 0 1 0 - - - - - - 8 fagopyritol B2;raffinose;1-kestotriose;maltotriose;6G-kestotriose;nigerosyl-α-(1→4)-D-glucose;6-kestotriose;fagopyritol A2 CPD-8254;CPD-1099;1-KESTOTRIOSE;MALTOTRIOSE;6G-KESTOTETRAOSE;CPD-13732;6-KESTOSE;CPD-8256 20 Isochamaejasmin;Rugulosin;CMP-8-amino-3,8-dideoxy-beta-D-manno-octulosonate;Mometasone;Sergeolide;Urdamycinone;Raffinose;Panose;Galactomannan;Maltotriose;Isomaltotriose;6-alpha-Maltosylglucose;1F-beta-D-Fructosylsucrose;6F-alpha-D-Galactosylsucrose;D-Gal;Cellotriose;Gentianose;Melezitose;Umbelliferose;beta-1,2-Mannotriose C09758;C16764;C21334;C07817;C08782;C12410;C00492;C00713;C00883;C01835;C02160;C03367;C03661;C03848;C05404;C06219;C08239;C08243;C08251;C21454
M543T452 15.0889927411845 1.90753538679117e-06 0.00216450216450216 4.29247625106124e-05 0.00565386624040257 1 1 1 1.59659111503814 Sc:Vv 0.134464657008048 0.0987269072973376 up 12483 M543T452 543.130930145519 543.129419325123 543.132032277931 452.464 440.738 472.101 43 26 973525 214797.402083333 193099.52 254652.64 285585.099 258743.39964 114846.858173913 1434370.83061765 1453744.64147369 1660420.62431373 1626541.37256 1708543.51889796 1356661.0134 1763887.648 1919677.8325 187524.72375 381954.944081632 112583.728846155 230881.63368421 295847.336 184113.133875 8567568.55675 4473558.16400001 1846584.87619048 6516660.95999999 5031571.53812767 3739266.47368421 [1130][M]+ [M+K]+ 504.167 29 22 965 TRUE FALSE 0 0 1 0 - - - - - - 8 fagopyritol B2;raffinose;1-kestotriose;maltotriose;6G-kestotriose;nigerosyl-α-(1→4)-D-glucose;6-kestotriose;fagopyritol A2 CPD-8254;CPD-1099;1-KESTOTRIOSE;MALTOTRIOSE;6G-KESTOTETRAOSE;CPD-13732;6-KESTOSE;CPD-8256 20 Isochamaejasmin;Rugulosin;CMP-8-amino-3,8-dideoxy-beta-D-manno-octulosonate;Mometasone;Sergeolide;Urdamycinone;Raffinose;Panose;Galactomannan;Maltotriose;Isomaltotriose;6-alpha-Maltosylglucose;1F-beta-D-Fructosylsucrose;6F-alpha-D-Galactosylsucrose;D-Gal;Cellotriose;Gentianose;Melezitose;Umbelliferose;beta-1,2-Mannotriose C09758;C16764;C21334;C07817;C08782;C12410;C00492;C00713;C00883;C01835;C02160;C03367;C03661;C03848;C05404;C06219;C08239;C08243;C08251;C21454
M543T486 19.0093076701952 1.82918362976054e-05 0.00216450216450216 0.000183652535739493 0.00565386624040257 1 1 1 1.58037206645424 Sc:Vv 0.28823300789869 0.117022331012477 up 12485 M543T486 543.130820887767 543.128823728418 543.132267745502 485.681 473.766 498.377 23 20 105195 62051.8742608695 73286.9586842105 64868.193 33460.2053703703 36946.1029411764 13678.033773569 217101.552230769 167562.21 260217.502642857 259977.81104878 268320.871255814 263353.985714285 156444.303478261 108855.749857143 29489.9649310346 16504.0169204186 16470.7199906569 18328.3471003941 7319.44627432988 18181.3605082194 966996.839774194 702322.313846155 232268.277 336810.4152 244341.243 1245081.8646 [1122][M+2]+ 132 11 464 TRUE TRUE 0 0 1 0 - - - - - - 8 fagopyritol B2;raffinose;1-kestotriose;maltotriose;6G-kestotriose;nigerosyl-α-(1→4)-D-glucose;6-kestotriose;fagopyritol A2 CPD-8254;CPD-1099;1-KESTOTRIOSE;MALTOTRIOSE;6G-KESTOTETRAOSE;CPD-13732;6-KESTOSE;CPD-8256 20 Isochamaejasmin;Rugulosin;CMP-8-amino-3,8-dideoxy-beta-D-manno-octulosonate;Mometasone;Sergeolide;Urdamycinone;Raffinose;Panose;Galactomannan;Maltotriose;Isomaltotriose;6-alpha-Maltosylglucose;1F-beta-D-Fructosylsucrose;6F-alpha-D-Galactosylsucrose;D-Gal;Cellotriose;Gentianose;Melezitose;Umbelliferose;beta-1,2-Mannotriose C09758;C16764;C21334;C07817;C08782;C12410;C00492;C00713;C00883;C01835;C02160;C03367;C03661;C03848;C05404;C06219;C08239;C08243;C08251;C21454
M544T239 7.9167359458506 0.000363481266314436 0.00216450216450216 0.00153060503153969 0.00565386624040257 1 1 1 1.3099495052372 Sc:Vv 0.490308314358542 1.22558442225203e-07 up 12516 M544T239 544.30807175267 544.30324772561 544.315069957191 239.35 231.342 262.114 13 13 1121 4933.42317893288 2174.27411428571 4667.2175 2971.43621739131 1196.7650625 2675.84799999999 6503.32799999999 6775.35225608132 7599.07264972555 3754.35442424243 2550.94427586207 7333.55926303206 664.486666666667 6356.59690856934 5641.63793103448 1910.146 7895.69728301886 651.373333333333 3200.01838531494 1572.30791666667 8399.45234495221 11580.7524177288 8124.35253238678 9527.66380140517 9395.63084550337 8830.90161043055 124 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Terpendole;Mycinamicin C20545;C15684
M544T305 0.166018390491738 0.000575643989986191 0.00216450216450216 0.00218388073258072 0.00565386624040257 1 1 1 1.4619418239623 Sc:Vv 0.655001888339564 3.80027945524931e-09 down 12506 M544T305 544.11403883779 544.107455630141 544.120943696035 304.946 302.204 320.28 27 25 31455 162216.3335 100106.77808 62560.5033333334 101862.805909091 145504.048148148 154032.5215 191603.518885246 113785.32475 67279.896 49109.0520000001 40096.1903448276 82780.9262400001 86496.5567142859 13699.13584 94155.1408000001 97298.6105 133859.147741936 117037.4656 64331.9405416666 88771.9309318182 50666.3340000002 12557.122375 7568.50422727275 20974.2979545454 14770.4983411516 19711.0125862069 [1137][M]+ [M+CH3COO+2H]+ 483.086 [M+K]+ 505.156 50 17 167 TRUE FALSE 0 0 1 0 - - - - - - 1 CMP-3-deoxy-β-D-manno-octulosonate CMP-KDO 4 dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose;dTDP-L-4-oxovancosamine;CMP-3-deoxy-D-manno-octulosonate;Bromadiolone C12319;C12320;C04121;C18596
M544T35 51.9384715963126 0.000174404312075561 0.00216450216450216 0.000889126541091854 0.00565386624040257 1 1 1 1.84819269737278 Sc:Vv 0.173585420895494 5.31246096727305e-09 up 12514 M544T35 544.225026420284 544.222529980902 544.225954393924 35.06 33.454 38.446 13 13 45284 214.955368041992 0 531.766198965219 300.294785719651 82.8105443318685 592.987384502704 11696.1256923077 9424.8 9810.56975 11322.7786666667 11697.28 12798.0412666667 15832.1327142857 12561.1073888889 907.229175567627 600.677655733549 492.511185572698 381.679138477032 246.038641122671 796.948704352746 14341.9674186707 6412.4696 72830.8480714286 15053.8133333333 110967.565384615 65107.5735384615 [1135][M+1]+ 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 trans-zeatin-O-glucoside-7-N-glucoside CPD-4622 0 - -
M544T374 68.5597035337181 0.00027228703640792 0.00216450216450216 0.00122904536932095 0.00565386624040257 1 1 1 1.85024818437689 Sc:Vv 0.141148959890119 0.0338089416270378 up 12509 M544T374 544.133795151902 544.131681381566 544.135608062281 374.125 372.139 380.695 16 16 333754 6799.18464211857 6461.07602571186 6125.40112304688 4589.54625447591 6344.44184027778 4089.69849141439 139254.480421052 168104.213894737 180218.286315789 208579.207647058 182262.78 188047.152192308 201297.673564103 207613.456157895 5249.69590036493 4899.94137500001 4821.09258355035 5661.90705882352 3918.32399999999 7504.4007137523 212621.780000001 59159.764272054 615969.154500001 1000002.19579167 737318.532499999 766709.1051 [1132][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M544T425 29.7790966361395 5.59070820632622e-07 0.00216450216450216 1.90521612700804e-05 0.00565386624040257 1 1 1 1.80401466631562 Sc:Vv 0.0745623806683523 0.0432756899694909 up 12508 M544T425 544.133833174432 544.13233726362 544.13601076017 424.851 408.085 432.118 28 24 582424 42853.6161428572 21264.7233793839 36469.6659090908 31903.7950000001 31043.0909090909 8877.20665949041 460852.91596 452564.469818181 476918.297499999 492621.422727272 507246.474666667 484834.923571429 513412.265185185 533468.699392856 29125.0833333332 35406.8253 42027.6461052632 19517.3337368421 24015.2221621622 48834.7392000001 2122763.89532353 843644.426624998 748174.01 1838657.9848 914883.256875002 920718.201 [1131][M+1]+ 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M544T476_2 17.5683259403399 0.000143596140511206 0.00216450216450216 0.000773366845620819 0.00565386624040257 1 1 1 1.45578933982289 Sc:Vv 0.456434246646281 1.54642557990833e-08 up 12519 M544T476_2 544.486607679354 544.484942803203 544.488075618254 475.6935 465.205 477.97 14 13 5639 558.811870374178 148.06344265408 0 491.613757324219 178.960581461589 366.004818564967 33974.1981818183 30135.0395 25137.5053043478 24613.3210909091 17259.00928 29476.4608695652 41120.8314761904 2228.29135437012 472.982109069824 0 0 200.930381373355 135.645553588867 125.736643981934 19677.0292173914 24848.0140999999 11329.1022222222 8999.1072631579 5346.23263157893 5356.98181818182 [1136][M+1]2+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M545T242 0.0987495593538802 0.000137726403322585 0.00216450216450216 0.000751740633177176 0.00565386624040257 1 1 1 1.45405321745709 Sc:Vv 0.291145294596126 0.295461157516195 down 12521 M545T242 544.889824290458 544.88710468925 544.891702125111 242.4915 236.681 247.071 16 15 1026 845.582571428573 1501.29725646973 4016.209375 2351.21384615384 4625.11795652174 1111.70111955915 2511.05188235294 1649.23894117647 2156.81477777778 2710.33593940735 892.350000000002 1711.103875 2418.17578947368 1879.58412 860.385714285717 3679.92481818182 372.313842773438 1680.94495 1148.09078571429 588.8232421875 779.958465576172 235.409035818917 318.470255533854 365.819007286659 105.504954618566 190.498499253217 65 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 BPH-674 CPD-9929 0 - -
M545T34 107.458860549181 1.74086819334961e-08 0.00216450216450216 2.65810225314434e-06 0.00565386624040257 1 1 1 2.20764345067264 Sc:Vv 0.142956694152988 0.109328051245568 up 12538 M545T34 545.235671755711 545.233240860306 545.23785195417 33.676 31.742 42.71 16 16 25339 145.752840042114 352.208449583787 475.158650636673 285.238766670227 289.59631690979 579.416632080078 13273.5377058824 14973.38208 15927.363 14459.4969230769 14128.7304285714 14879.84575 20240.85 15164.619 1769.04 1102.60832214355 2390.348 633.739332675934 407.509519577026 660.022083759308 48608.868 47572.2271428571 59843.2835 23230.8730526316 96234.604375 61969.53 [1135][M+2]+ 34 7 32 TRUE TRUE 0 0 1 0 - - - - - - 1 10-deacetylbaccatin III 10-DEACETYLBACCATIN-III 2 10-Deacetylbaccatin;Trilobolide C11700;C09563
M545T374 33.1574797666943 0.000542036097426264 0.00216450216450216 0.00207445260333352 0.00565386624040257 1 1 1 1.68959689856783 Sc:Vv 0.16679265714949 0.00858960807819623 up 12531 M545T374 545.131588440417 545.123550296154 545.133710867338 373.659 372.139 380.695 15 15 80956 7001.84678819444 6122.9991367885 6949.84828491211 5070.5337600708 7220.40771484375 5139.29004196894 77108.6252631576 87637.0319999999 97593.1452631578 109321.2489375 106538.81368421 121168.90656962 125011.501333333 108656.860111111 6660.51327514648 5990.05961277174 6577.32080383301 9094.45028571429 9032.64282 7240.40206748561 119071.9212 37414.7580200195 329744.352 514839.136565216 342119.407142858 318359.160000001 [1132][M+2]+ 3 4 29 TRUE TRUE 0 0 1 0 - - - - - - 2 3,7,4'-trimethylquercetagetin 3'-O-β-D-glucoside;3,7,4'-trimethylquercetin 2'-O-β-D-glucoside CPD-14886;CPD-14858 1 Iridin C10465
M545T425 15.7486657615024 6.2752050879468e-08 0.00216450216450216 5.1802974116933e-06 0.00565386624040257 1 1 1 1.60721719215114 Sc:Vv 0.0770614491391279 0.0417780088510828 up 12530 M545T425 545.131238661238 545.126786187013 545.133277587963 424.545 409.619 433.306 32 26 125062 34856.4264705883 22269.0357931034 30899.5700571428 19627.9904347826 23400.9942857143 12627.3071666667 259492.190555555 243658.798130434 239960.763 253705.76976 269888.8464 253774.90862069 269230.133035715 289661.887964285 22926.8886 25019.40356 32132.4488888889 15670.6866428571 15783.1380810811 30762.8799999999 637734.064117648 443163.759187499 412212.642941177 799678.731409089 482171.392500001 471332.333823529 [1131][M+2]+ 20 2 29 TRUE TRUE 0 0 1 0 - - - - - - 2 3,7,4'-trimethylquercetagetin 3'-O-β-D-glucoside;3,7,4'-trimethylquercetin 2'-O-β-D-glucoside CPD-14886;CPD-14858 1 Iridin C10465
M545T452 18.0252098718116 5.56419513215159e-08 0.00216450216450216 4.81016486534605e-06 0.00565386624040257 1 1 1 1.70060598981942 Sc:Vv 0.191101752601057 0.190535152935009 up 12529 M545T452 545.131895907215 545.12888765529 545.133580040809 451.9285 440.738 472.101 44 26 93928 16774.9574999999 23176.96 23981.2599999999 33592.6872173914 31693.5327307692 13531.0297777778 142141.427526316 149541.872432433 199143.102277778 127843.849375 197417.409583333 146956.8177 189991.957023809 130287.134821429 43748.0765217391 24425.2466666666 50904.8890754717 10823.2065 8285.03749999998 28727.16896 894466.531583333 478246.596923077 408213.959999999 667802.950222221 541714.74484 365201.631055555 [1130][M+2]+ 29 4 29 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M546T34 79.670550234072 0.000715386546360805 0.00216450216450216 0.00256739915310256 0.00565386624040257 1 1 1 1.82371740713414 Sc:Vv 0.127883427289261 1.41640191998667e-08 up 12555 M546T34 546.267610065964 546.266689364614 546.269970121433 34.229 33.454 37.035 13 13 118285 541.028594970703 670.015925040612 892.93472135067 758.288616816203 856.24066230229 1185.84290041242 30900.558 36209.047 34467.9 38748.6342580645 36189.92 28183.8334285714 42187.8141176471 34430.7541176471 1909.20691636029 1390.39129829407 1686.82817077637 902.615954081218 882.247156778971 771.995328267415 314344.710166667 277791.9064 31137.3973125 17863.6313333333 12740.4143555505 123390.036157895 [1141][M]+ [M+NH4]+ 528.233 34 5 393 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Satratoxin C20017
M546T374 11.8777773513364 0.00111449691927417 0.00216450216450216 0.00360868638939863 0.00565386624040257 1 1 1 1.36207854034778 Sc:Vv 0.185709119566418 0.184586889617949 up 12548 M546T374 546.134254430291 546.126881293597 546.134757944017 373.851 372.139 384.098 14 14 16062 4393.32966105143 3077.15436662946 4558.57219238281 2884.40340576172 2829.74705200195 3378.88916015625 29920.3121538462 30809.0946428572 17780.5010526316 24186.947368421 23194.534375 19865.6023076923 30440.0669534884 25825.9716666666 2536.31312779018 4119.41188779084 1085.85 3554.33131713867 2666.80597478693 3309.09098052979 27722.1905882354 10683.5261230469 61337.6710526316 103214.781818182 71370.4642857144 65996.9271428571 [1132][M+3]+ 3 1 45 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M546T421 6.40458454763381 7.57661105349952e-05 0.00216450216450216 0.000483070586529251 0.00565386624040257 1 1 1 1.37287694473618 Sc:Vv 0.159662719047842 0.0885487569438036 up 12556 M546T421 546.274667290638 546.271887198491 546.277316220198 420.706 416.555 421.111 14 14 14353 3900.150390625 2092.49569702148 3282.53012424045 4040.25790943819 3936.98469543457 1503.40177578396 12612.7721666667 11378.692 12563.7104347826 9035.59214285715 10979.9444444444 9719.26333333334 9250.90999999998 7577.53884210525 7264.15984429253 7820.10609741211 7498.89830433239 4328.34767150879 1731.64942932129 6627.18664909812 20932.5563157895 16429.7041176471 10507.8811111111 46048.7194444444 11156.7857142857 22623.5854500001 [M+H]+ 545.267 5 1 110 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M546T425 11.3612867676067 2.55513184889052e-06 0.00216450216450216 5.2374084230567e-05 0.00565386624040257 1 1 1 1.52082444468764 Sc:Vv 0.0545316129877157 0.0197009607092201 up 12546 M546T425 546.133852115811 546.1249190159 546.136891028127 424.851 420.814 433.306 28 23 24456 12485.06 5051.21087179487 9008.36146875001 4600.17705917358 4033.4371875 4045.97366205851 55159.8836666666 53497.0251875 55112.6119310343 53815.9729545454 56206.1759259259 56452.5467857144 59180.4921428572 59192.7938076921 6789.82757142859 5871.51179999999 6988.8 6032.19096679688 4089.62399999999 9251.382 119776.616470588 87991.7415882352 78707.61 158288.197772727 89107.2000000001 87002.4694705883 [1131][M+3]+ 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M546T451_1 14.7166792141001 7.24780456062671e-09 0.00216450216450216 1.63870073498631e-06 0.00565386624040257 1 1 1 1.66224115319521 Sc:Vv 0.200210086402378 0.154658426505218 up 12547 M546T451_1 546.134048408252 546.132385338109 546.137377754596 451.25 444.354 464.178 25 21 20249 8667.76677911932 8084.71066666669 7122.44285714286 5072.87366666666 8679.74711999999 4846.62289034936 47284.3343333333 48966.1341463415 30772.7946875 42512.0819183673 29206.6841379311 36106.527483871 33291.172125 28745.8345833334 9144.99999999999 9697.41487269248 5749.81387499999 2647.548 5135.7281255722 12850.1750322581 187391.404861111 95166.0861538461 79403.6839591837 143485.813777778 91725.942878788 103977.777647059 [1130][M+3]+ 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M547T212 6.15465281168419 0.000118694256214088 0.00216450216450216 0.00066769778483686 0.00565386624040257 1 1 1 1.2685228004628 Sc:Vv 0.250034221839388 0.250075493422623 up 12569 M547T212 547.17659937482 547.175508038226 547.17841248342 212.42 209.034 218.419 14 14 15725 14207.0640142822 10709.1207699983 10586.2819569906 3588.11705849387 5061.90563063188 13165.4180762881 53199.8682272727 39204.6 33139.4428695652 35917.668 34128.0935217391 62515.6204166667 39791.4281818182 33954.624 23166.0926434061 5553.3414655413 31285.0594802856 6435.31036376953 1613.78552315452 15300.5185546875 111048.825473684 71408.1049545455 52415.128888889 59800.8338461539 98320.9856338028 66130.8020689656 [1145][M]+ [M+Na]+ 524.188 152 12 107 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flavonol C04194
M547T34 15.8518058970836 0.000525364134188613 0.00216450216450216 0.00201787197832588 0.00565386624040257 1 1 1 1.58989307156986 Sc:Vv 0.0918347476236777 0.0525987568396045 up 12580 M547T34 547.272140167693 547.26654965704 547.273949950457 34.428 33.454 37.035 14 14 34066 1939.26746988296 1238.42173037809 3085.69479820945 1934.11524868011 2093.70735168457 2582.67793312073 13520.108625 12772.1707659574 13804.3823529412 11446.054880597 12665.9466666667 15346.3215151515 14252.4230434783 12312.9438421053 4890.95440980662 3466.36887686593 3171.06764784313 2795.16980489095 4057.09103031158 2732.25100925991 96909.594375 87277.734625 14963.8328571429 12425.2939148936 15518.9586666667 46818.651 [1141][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M547T350 58.8684020247425 0.000323541670286072 0.00216450216450216 0.00140002922986873 0.00565386624040257 1 1 1 1.65461945774432 Sc:Vv 0.0817901063121492 1.05460888056085e-08 up 12565 M547T350 547.140657629671 547.139230899724 547.142908356193 349.8315 349.002 352.145 14 14 205471 3630.52406712582 2599.67488606771 5223.9474439119 2731.00623682926 2952.19594268799 3366.49052027652 287694.196307692 300858.066666667 288984.085043478 308832.153190476 274239.021000001 267956.52705 340122.567142857 264675.576 3608.10546264648 2739.7412109375 4477.82794189453 4463.20268110795 1813.77625528971 4938.42617492676 945823.151428574 657584.874285716 72251.1863636365 94564.6103448278 71497.4464285714 398223.116666666 [1143][M]+ 72 14 229 TRUE FALSE 0 0 1 0 - - - - - - 1 afrormosin-7-O-glucoside-6''-O-malonate CPD-10081 0 - -
M547T377 30.9617772100993 0.000906193072987338 0.00216450216450216 0.00307744424006705 0.00565386624040257 1 1 1 1.50481014482499 Sc:Vv 0.0696248585751233 3.39611513007551e-09 up 12564 M547T377 547.14084814525 547.134116884769 547.142320294574 377.071 374.665 380.084 17 17 204352 10684.5724914551 6590.90460205078 8080.86454634233 10214.5880909091 10564.5375802176 17866.0608024692 267170.29231579 306584.32055 293224.281 291025.888 298429.045 317875.021578947 288006.315789474 315578.119999999 3469.06444444446 5865.27671614937 8977.45971679688 10131.9007873535 5818.09847624406 9670.16908482143 792932.807049999 727840.3748 57080.3728181817 511000.553347825 63404.4135909093 325645.1228 [1132][M+4]+ 3 10 234 TRUE FALSE 0 0 1 0 - - - - - - 1 afrormosin-7-O-glucoside-6''-O-malonate CPD-10081 0 - -
M547T42 13.4023682851692 8.46098585860861e-08 0.00216450216450216 5.99251871925671e-06 0.00565386624040257 1 1 1 1.59658195653309 Sc:Vv 0.217145837936976 0.216542521988447 up 12575 M547T42 547.214649973813 547.204807048317 547.216113950217 41.628 39.727 53.625 14 14 22606 2293.16794353983 2103.36789473684 2947.93799877167 3412.07052811332 2626.3793591586 2453.18294117647 15460.5637894737 19758.027625 20195.1197777778 22957.3381818182 26237.0649333333 13317.4966153846 23713.566744186 20103.35355 3929.72766603742 1260.14108276367 4661.83977539062 4907.54067007701 1938.42162024457 4341.26478513082 51241.5513323975 31819.0977026621 54744.2525882353 36998.342 66220.8441304348 46657.6282222222 [M+K]+ 508.25 10 1 100 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Argatroban;PD C04931;C15553
M547T424 6.46162668623032 1.84208650895888e-07 0.00216450216450216 9.71184353624643e-06 0.00565386624040257 1 1 1 1.30212259157341 Sc:Vv 0.132368326279633 0.132504857780983 up 12563 M547T424 547.134523322102 547.132208862317 547.136362191465 424.21 420.814 429.094 15 14 6835 4789.21509433962 3971.48956853693 4738.15948751698 4129.59180559431 4101.99031760476 2293.39020647321 15956.3022857143 17855.1086363637 18723.0206153846 15353.3372860863 21154.8993448276 14183.2648421053 18529.4086 16782.9215365323 3452.59356954823 1673.50235294118 3631.97021484375 3590.99349698153 2315.43186751656 4862.03063964844 30759.3481176471 45292.709763158 24411.4 45091.6439130434 26098.1576470589 33403.099 [1131][M+4]+ 20 12 229 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M547T477 35.19692586855 0.000875876539881024 0.00216450216450216 0.00299699664708417 0.00565386624040257 1 1 1 1.65030707820243 Sc:Vv 0.669586432114465 1.98414974860163e-08 up 12582 M547T477 547.48263897772 547.481953350965 547.484584060214 477.141 474.206 494.015 15 14 11533 0 54.3628723144531 0 0 0 193.359855651855 6041.069 16079.1011764706 20263.6721052632 20256.6046842105 20681.416 37133.9805000001 44919.7557142856 3528.86117647059 362.231140136719 22.9246326793324 0 162.716674804688 100.747968401228 0 89569.838 106429.503740741 18839.8736842105 30209.72112 11936.049047619 37039.6375000001 [1142][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M547T478 14.5347616879653 5.6273131434383e-06 0.00216450216450216 8.65972783081205e-05 0.00565386624040257 1 1 1 1.45734548608119 Sc:Vv 0.430442448273148 6.90247542987084e-09 up 12561 M547T478 546.983155124452 546.977250074632 546.986999154872 477.521 474.032 492.35 20 20 13850 4225.81308646824 1711.96548080444 1010.94 3557.964 4108.89959716797 4881.82933333334 20275.4235384616 26049.2938571429 32031.1432173914 33349.2139285714 34165.6961538462 44487.6689523808 56118.5742857142 11642.6099545454 3657.40903225806 1229.97579838679 2578.70603030303 2977.36725 1700.30115966797 2950.92131103516 98032.1611111111 113412.670714286 25669.6618695652 33089.5971304347 17668.2290909091 34822.5659999999 [1142][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M548T211 8.19082260473024 0.00159276144266646 0.00216450216450216 0.00475040494201665 0.00565386624040257 1 1 1 1.23701898916887 Sc:Vv 0.156459735943374 1.20738987007629e-08 up 12594 M548T211 548.210498379795 548.208886534498 548.213035205671 210.9095 206.613 223.821 14 13 9673 3527.58932113647 3367.83955609357 3184.81275512695 1943.80642361111 2263.49518712362 3637.38278529955 23813.4659714286 16922.8849642857 18348.1128695652 21241.3444444445 19658.0821935484 18512.48808 20803.3122605544 13069.6414285714 6721.56968444824 2240.24861874788 7154.0361328125 2202.53979076039 1034.18190256755 5936.70392944336 83017.020625 53523.3140000001 10589.5151153846 38075.3364705883 7763.88637499999 18137.8275 [M+K]+ 509.248 152 3 49 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M548T212 5.35412643851886 6.22729069019808e-06 0.00216450216450216 9.24422432382056e-05 0.00565386624040257 1 1 1 1.31080554657041 Sc:Vv 0.274761584005493 0.181825678307657 up 12593 M548T212 548.180855138213 548.179812201486 548.19457224591 212.42 195.91 227.75 18 16 6950 3768.60695454545 3256.75027770996 3418.20447631836 1642.83650605575 1797.69083612615 3375.10395231701 21629.9426 13461.1988 20581.3187468354 11971.69448 10680.4236956522 11284.6562222222 13231.7545454546 14416.2507857143 6526.32890065511 4554.01728 4874.28204563686 1808.74321347191 2416.57688235294 5481.88819885254 36969.0770526316 26665.5605217391 18200.2644444445 22325.3957142857 27594.6747391304 23579.7466666666 [1145][M+1]+ 152 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 ketoconazole CPD-4503 0 - -
M548T320 3.21295755244211 0.00983467142224999 0.00865800865800866 0.0205083774230921 0.0176845392272772 0.944444444444444 0.75 1 1.01116190869884 Sc:Vv 0.175198156491691 0.15705915112323 up 12591 M548T320 548.172978984127 548.16514387515 548.179748469968 320.011 307.186 323.573 13 13 3746 1526.21680000002 10181.2913500977 4395.01611111111 3539.75914285714 8721.73037841797 2764.65886666667 14189.5818518518 14386.1414568866 18289.3746279203 11146.7467272727 16313.8156785231 18836.3545109676 13911.3880645161 13325.5486 10903.2370605469 4706.75419999998 16338.000394381 7960.64033203125 5421.20667394002 7895.53828571428 34202.3871111111 31818.507826087 5819.81263157895 21431.3217391305 13070.1728046124 22422.6304250864 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (E)-1-(glutathione-S-yl)-9-(methylthio)-nonylhydroximate CPD-12405 0 - -
M548T34 25.0512631418828 0.000109422715439431 0.00216450216450216 0.000629702822036899 0.00565386624040257 1 1 1 1.75307675061241 Sc:Vv 0.202528070937354 1.05352132125323e-08 up 12600 M548T34 548.276673099205 548.271472802846 548.281619065321 33.752 31.369 38.446 14 14 9782 670.838780085246 571.518131402823 652.969383912928 382.811358642578 436.200361251831 736.971270751953 2764.425 5058.50430769231 5262.40477777778 4795.74 5023.296 6135.61773913043 4965.23792307692 4654.95625 2506.75809224447 798.509287834167 493.663541793823 1272.06466197968 1213.08797047933 708.197124242783 30699.7358888889 24529.912 6435.76616666667 4440.16641176471 5840.63117647059 22356.79659375 [1141][M+2]+ 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Hydroxyprotoasukamycin C21146
M548T350 47.240862911202 0.000182380320138948 0.00216450216450216 0.000914780470935841 0.00565386624040257 1 1 1 1.71126016355012 Sc:Vv 0.0704391177712353 0.0681033854883744 up 12588 M548T350 548.144384037532 548.143429377555 548.144912751345 350.13 349.002 352.145 14 14 52516 1517.78004365809 1416.34898938631 2262.57578412224 1584.80972290039 1089.03089904785 1065.28295898438 73034.9129999999 74305.2422000001 68410.3264736842 80972.0625 71057.9200000002 69933.5421052633 82384.5815789475 69454.9885555556 2638.90344880757 1930.59329732259 1897.33467503598 2705.75768585205 1379.36710076583 2836.02705383301 244795.693333334 172156.12631579 24343.7997058824 29479.16384 24299.410707317 96792.923 [1143][M+1]+ 72 1 84 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M548T378 26.6574497254189 0.00105535208984746 0.00216450216450216 0.00344851987780338 0.00565386624040257 1 1 1 1.48532924801219 Sc:Vv 0.093155025654473 4.35192905135022e-09 up 12589 M548T378 548.143780394827 548.140248141118 548.145545681334 377.903 374.818 380.084 13 13 54470 5668.1283416748 1936.35672318308 1891.03578266345 4522.18606567383 3890.65002441406 4062.84481490286 70120.0130526317 73211.7307999999 75248.0586000001 73681.0879999999 78368.4189473684 83832.9918787878 66477.4736842105 82647.9042857142 2299.1695363898 3293.5702707391 2214.32706945083 3130.3240404631 1294.34684753418 2670.57308799342 209067.06515 183192.009 15355.5436363636 119730.421904762 14479.2327982585 82903.86915 [M+H]+ 547.134 3 1 84 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M548T395 0.0939645566704298 2.07616495303909e-07 0.00216450216450216 1.02760520853393e-05 0.00565386624040257 1 1 1 1.46986417921431 Sc:Vv 0.184578465983701 5.86795053508239e-09 down 12601 M548T395 548.284200528519 548.27999379927 548.289028353585 394.672 393.653 397.808 16 16 3076 5415.28600000001 5823.36363636364 3715.88548932757 7596.40125000001 7818.40769230768 3750.13333333334 5010.58755555556 4372.916625 4861.20600000001 5273.28414916992 4874.81114783654 3455.97061157227 4105.78428571429 6213.39569230768 9770.12575000002 5547.22062499999 8035.83999999998 6212.83999999997 7406.05153846152 14994.3884210526 721.268781026204 735.253555297852 1138.48580228365 1187.66828816732 989.890666416713 663.688037578876 [M+Na]+ 525.292 [M+H]+ 547.274 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Protoverine C10817
M548T477_1 46.9715830369091 2.67915262570851e-07 0.00216450216450216 1.15917463078378e-05 0.00565386624040257 1 1 1 1.74029329844783 Sc:Vv 0.619626847565652 2.78226327177963e-08 up 12584 M548T477_1 547.981570451651 547.979982268618 547.987059901275 477.0495 474.206 494.643 16 16 17518 802.531999999999 596.681646728516 452.656773158482 1344.41510009766 1956.07815551758 2037.90113372803 12452.4588461538 24214.4305217391 26995.7682631578 32178.0238888889 28174.2422727273 57171.3839999999 62024.018181818 7511.90268750003 1691.71030680339 417.46962668679 641.339697265625 711.869999999998 655.978858254173 983.280045942827 117541.311730769 139398.953333334 31851.5709677419 43196.082 19362.66 41615.4694736843 [1142][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M548T477_2 62.1735467314452 7.3090337352238e-05 0.00216450216450216 0.000471637264681812 0.00565386624040257 1 1 1 1.83637684302678 Sc:Vv 0.61300410231947 0.036016294956464 up 12604 M548T477_2 548.481603909847 548.473937428794 548.483927068087 476.724 458.974 480.069 15 14 10426 178.649447792455 75.38939581977 0 394.936117553711 166.769219292535 553.832143683183 7996.70538461537 15412.0813636363 20866.7916666667 19589.441736842 20886.5347826087 32614.8839999999 43245.2836363635 4379.95785714286 156.805317125822 32.2830103824013 84.9730902777778 76.0546875 26.0774150647615 237.622329711914 84687.1177600001 103526.572962963 20128.8875555556 34789.3104090909 12695.748 28503.91 [1142][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M549T145 144.418899143778 2.95012821882415e-09 0.00216450216450216 1.02013698437399e-06 0.00565386624040257 1 1 1 2.19670930657507 Sc:Vv 0.252114718678179 0.189157793466644 up 12620 M549T145 549.231525069789 549.223725487738 549.233992513179 145.4895 128.177 165.482 22 19 156863 6395.95855555555 5937.50960002226 4503.83890000001 13682.7040718697 4212.56427272727 8785.72640380859 598083.845391304 392471.04975 641809.660641025 889999.337180328 770097.067551021 627174.1494 585735.75 480671.22425 26940.9707249233 11760.8858461538 47941.8796788266 17932.368125 2093.0645324707 36198.9340003229 1437179.74296296 1482003.49168421 901826.511666666 409890.924054054 1011762.31054545 1051381.75859375 [1154][M]+ [M+H-H20]+ 566.237 [M+H-2H2O]+ 584.255 22 11 1399 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Bruceantin;Nebramycin;Phaseolotoxin C08749;C18001;C08440
M549T213 8.03185180977532 0.000868006182756491 0.00216450216450216 0.00297526200894113 0.00565386624040257 1 1 1 1.36639354566858 Sc:Vv 0.257742867641094 0.135549685281939 up 12614 M549T213 549.193360018236 549.191597092827 549.195560792203 213.397 208.104 220.45 26 26 24184 24175.8905833333 13423.9354285714 11351.3482352941 14272.3821132075 12981.7285714286 15672.2554074074 106230.651576923 70947.3796666666 96746.8469450549 102294.286970588 96638.5045578947 63712.1617826087 63448.6117647059 49993.7877083334 30341.9942608696 22186.2592 62024.77625 20015.49 14678.4534782609 42408.1002727272 322353.152673267 185710.708129032 49684.1042727272 56090.8068085107 39154.3690909091 79277.6409183674 [1153][M]+ 69 15 72 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flavanone C15579
M549T261 5.78061180754269 0.00276405179326305 0.00216450216450216 0.0073158390214754 0.00565386624040257 1 1 1 1.12574409595775 Sc:Vv 0.277509051128947 0.278966501518756 up 12619 M549T261 549.231326482898 549.229699830609 549.233564810751 260.86 251.202 265.414 21 14 14353 7039.87833180147 5619.37951660156 8786.65805053711 9271.89025497437 6938.89241536458 8007.87216796875 17887.1604545455 45984.15 33803.9252941176 31617.8879999999 32476.037375 26834.56875 44975.757 29131.5990000001 6489.04241536458 6706.19483235677 6243.75844319661 5792.62240600586 6430.4399617513 5094.87958908081 69109.3147058823 100615.3524 65171.1347368421 14525.1697647059 92396.2686410257 35623.6951111113 [1148][M+2]+ 42 7 155 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Bruceantin;Nebramycin;Phaseolotoxin C08749;C18001;C08440
M549T321 8.13645463515536 0.00152430966504171 0.00216450216450216 0.00459049916288305 0.00565386624040257 1 1 1 1.25347820340681 Sc:Vv 0.287988452441053 0.289985791940045 up 12616 M549T321 549.192429634894 549.191269169085 549.194724867716 320.5455 307.851 325.643 18 13 30862 9768.65242887798 11554.2388509115 17573.7284545898 7975.08686266447 10586.6125102796 6835.30017089844 33264.5187894736 71133.0189787235 36224.5842222221 35548.4196111111 46501.5384615385 49380.9387576455 59688.4744186047 35943.423 9311.11490350021 9783.76480102539 12073.6621736225 7705.83772277832 8733.47296820746 10896.8507417378 101826.526666667 402706.310625 51616.5336842104 77259.5251333331 42464.6374999999 54082.4183076922 25 8 144 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flavanone C15579
M549T349 9.54070585042407 0.000106915221478878 0.00216450216450216 0.000620129382795841 0.00565386624040257 1 1 1 1.29265879049998 Sc:Vv 0.126385842623813 0.0453084959998804 up 12615 M549T349 549.192284790234 549.190592027131 549.194286758702 348.6255 347.012 357.984 14 13 16746 3933.17904550058 3948.20030648368 5178.5940190068 3253.04775661892 2820.59671698676 2559.52728271484 38168.3879428572 39524.1592413793 36592.5714782609 39855.7097391304 47989.8659302325 38439.5696428571 38045.4418181818 48069.2681578947 3683.00733778212 2437.68726151078 4620.98247612847 3798.12088012695 1365.10850742885 3674.74315789474 88311.3550000002 63386.8213333334 20645.0563648365 20222.2038461538 27728.2790581839 43040.64 72 6 43 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flavanone C15579
M549T350 15.1111363418678 0.00162475527632505 0.00216450216450216 0.00482745710986949 0.00565386624040257 1 1 1 1.30677565667225 Sc:Vv 0.0797701187910305 6.99956278705198e-09 up 12612 M549T350 549.142488783139 549.140507872124 549.143923096075 349.542 349.002 351.206 13 13 27434 1777.18972598805 2388.84379497327 4877.15192328559 1716.16205003526 2349.40608215332 1248.61970011393 37697.184 35490.7786666666 38826.1299999999 40766.2801521739 39359.1297894739 41058.7766666666 41284.5684210527 32479.5245882354 1631.42864990234 2428.91749974301 2206.72276306152 2504.54110107422 1183.80067845395 2077.68523848684 126911.173529412 85170.6321951218 13472.5963636363 7512.63861405222 13601.15055 49386.7320555557 [1143][M+2]+ 72 5 277 TRUE TRUE 1 score{0.8178}adduct{(M+CH3COO+2H)+}name{Cytidine 5'-diphosphocholine (CDP-choline)}labid{S0241} 0 1 1 Cytidine 5'-diphosphocholine (CDP-choline) HMDB01413 Nucleosides, nucleotides, and analogues C00307 987-78-0 13804 0 - - 0 - -
M549T476 16.9224063489924 1.28908430537544e-05 0.00216450216450216 0.000146387747551301 0.00565386624040257 1 1 1 1.40519290001921 Sc:Vv 0.528123362931125 4.73612875274094e-08 up 12606 M549T476 548.980899740831 548.977707579322 548.982808405053 476.492 466.316 478.82 15 14 9559 3332.2807117809 971.677065762607 916.343411532315 1279.32106653849 1645.56600952148 2961.94173639471 10308.312 17794.7532631579 19100.1914285715 26083.7684210526 16172.496 24412.4847999999 34041.0787999999 2082.73230769231 1709.9264831543 794.833288574219 1183.71341959635 1622.57233462126 1191.64852639903 1734.48513793945 64747.0569705883 75472.3411111112 16088.2225 35802.6257727274 11652.9557142857 24195.3312258065 [1142][M+4]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M549T477_1 24.7575010659099 5.45358496331533e-05 0.00216450216450216 0.000388148491944067 0.00565386624040257 1 1 1 1.50353632512218 Sc:Vv 0.491372781453276 8.1001600834524e-09 up 12625 M549T477_1 549.445706991944 549.440251984799 549.448392038606 476.608 473.575 493.355 14 13 2789 1138.1334564209 447.470947265625 67.1041163394326 520.676000000003 269.217701159025 579.409777832031 5855.16220000001 7679.44176923075 11550.04956 13630.3137142857 13678.7544642857 18903.8556363636 19656.5872083333 3886.36406250001 1129.83264923096 33.6795247395833 260.537326388889 402.827262878418 215.765838623047 493.607767740885 10767.4606060606 6875.39840000003 5890.05933333333 23324.206483629 5513.35263157894 5970.73028000002 [1150][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M549T477_2 70.9279674883125 6.75205707257331e-08 0.00216450216450216 5.43725582207153e-06 0.00565386624040257 1 1 1 1.86666366267543 Sc:Vv 0.492542368988003 0.237351876832886 up 12627 M549T477_2 549.480559931097 549.478587554717 549.483506088298 477.008 474.856 479.254 13 13 5030 0 447.389149058949 0 261.409020465353 0 227.369306291853 8585.81373333334 8214.05866666666 10347.4421052631 9539.66519999998 15080.4888253968 14911.502375 19782.1794545454 2104.10590709339 527.778529774059 0 216.11884765625 122.576113614169 26.6194319291548 0 39016.462 39404.2838 9993.12500000001 21451.1500476191 5661.54090909091 15796.4714814815 [M+Na]+ 526.488 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M550T145 57.0489913056291 2.87999557635573e-08 0.00216450216450216 3.34112225470198e-06 0.00565386624040257 1 1 1 1.83523960014728 Sc:Vv 0.210833983301531 0.168117786384748 up 12638 M550T145 550.235519649455 550.235052776118 550.247045610909 144.6855 130.832 169.523 16 16 55297 5186.73579973493 5440.90654799518 7048.36281373766 7490.91911797774 4864.21714285715 2574.15460465116 190081.213043478 207751.540195122 250968.647619048 281435.463868853 171642.660535714 190517.122285714 179365.90727027 151405.07375 3270.2486875 3764.82761001587 722.874000000004 7920.4643673367 1173.61688232422 12964.1034412384 471013.052222222 483944.711881939 172645.202833333 156915.3208 398821.212091619 384314.134025 [1154][M+1]+ 22 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 6''-O-Carbamoylkanamycin C20699
M550T234 15.149926187351 0.000661771353799786 0.00216450216450216 0.00241628751758512 0.00565386624040257 1 1 1 1.53688087133802 Sc:Vv 0.253636881597954 0.0623895125146435 up 12639 M550T234 550.312362035414 550.310532468492 550.31618048497 234.0605 229.643 243.049 18 17 11986 2531.4625 2878.20878996672 10077.4084130859 2414.79452148437 524.02 2404.57108207371 14639.3344 18060.8326666667 16814.1702857143 25391.0053636363 26281.3474814815 16367.7235909091 13936.7258571429 19279.7523333333 962.4 5400.81495250355 17238.031262207 8977.39385708896 1201.98398936879 9020.32850881723 115186.648148148 41563.2857142857 13958.7927272727 67780.8062 11178 16317.489375 [1156][M]+ 106 3 62 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Triamcinolone C08185
M550T452 4.80737550708757 0.000139026064349369 0.00216450216450216 0.000756356383415842 0.00565386624040257 1 1 1 1.18117408523036 Sc:Vv 0.202046094523368 0.0954089836535226 up 12633 M550T452 550.125573753156 550.123141991798 550.128188818871 451.702 441.867 457.68 23 23 6493 1738.58333333333 2532.93793103448 3450.082 1861.03105163574 2071.62110981188 1335.25683254666 10929.1846153846 8731.33527272726 9641.21925 9027.21529411765 6491.06631578947 7067.94500000004 7175.28857142857 11122.327 2597.6008125 1158.624 7660.34266666668 1646.29111111111 2328.41517391305 2751.032 31204.848 19491.6611904762 7228.45468749999 17061.8026315789 13644.2816470588 14154.217875 [M+H-H20]+ 567.129 29 3 52 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M550T477 29.0207120989889 8.0002161747263e-05 0.00216450216450216 0.000502181214982686 0.00565386624040257 1 1 1 1.66111730026178 Sc:Vv 0.565375628738712 1.56642717665229e-08 up 12640 M550T477 550.444926802007 550.441616859168 550.446065147929 477.008 474.662 481.421 13 13 2978 573.463710021973 200.831218901135 63.242724609375 680.010524204799 327.962787828947 566.790229797363 2903.81785714285 7044.1334090909 10523.0632727273 10207.9677777778 11679.9195652174 19870.5563636363 16300.78 3914.51333333335 952.640234375 114.330984933036 279.752197265625 324.141947428385 314.282970610119 234.275102887835 14080.6788571429 8890.74935294116 6561.48713043479 9309.43563842773 4327.78684210526 4834.13000000001 [1150][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M550T480 5.35282842644977 0.00781009421206261 0.00216450216450216 0.0169728794179704 0.00565386624040257 1 1 1 1.1207420532282 Sc:Vv 0.409069646946878 1.40158753193187e-08 up 12629 M550T480 549.945888009352 549.943785815877 549.953690600964 480.336 474.206 504.57 33 24 6949 8439.71832000001 377.492499999998 1588.22185185185 8981.02904347825 4660.73999999999 8002.55733333334 27815.2669736842 40596.02388 45758.6061363637 59243.2905555556 55381.0943333334 62791.6069565217 87989.6015750001 24772.17615 6938.26352941176 1716.07721173322 1572.98237864176 6494.62252380951 4132.97173333333 8871.65915625 84737.54576 33262.7225 30823.6347391305 22368.2468275862 27402.8676923077 38948.4390000001 [1150][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M551T145 8.36856332190567 1.23858095154406e-05 0.00216450216450216 0.000142485286177138 0.00565386624040257 1 1 1 1.3105745353771 Sc:Vv 0.367898211510741 0.191208652952162 up 12652 M551T145 551.238603616837 551.236468317528 551.239942765267 145.314 132.894 151.792 14 14 13665 7730.46789550781 5715.09630889893 21258.933425159 10456.7834963117 7831.03928702218 8273.02541464948 48003.7421111111 34914.5416363636 64101.464893617 42422.05275 64070.1592682927 76476.00096875 97508.8235238095 39819.7105384615 15614.1746687048 8085.96686945735 20011.3126081987 10365.4667504883 1713.19083440871 14760.3810969172 107090.6275 135381.210545455 87127.6973809524 44649.06 85934.7421818181 153235.87 [1154][M+2]+ 22 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Angiotensin;Pedilstatin C20972;C09143
M551T311_2 8.46851113200912 2.09385128474987e-05 0.00216450216450216 0.00020095844534534 0.00565386624040257 1 1 1 1.33602448165596 Sc:Vv 0.24236497038454 0.0811857960991495 up 12651 M551T311_2 551.207386125848 551.203541346405 551.211873764147 310.631 280.404 324.125 32 17 56500 3854.00866666665 6357.21715949563 9673.5317325592 9930.7630581326 7060.18612132353 7044.17266845703 39986.6495 30921.0171111111 37274.2399999999 31534.6766249999 35628.6223684211 31522.2964705884 42783.7927272728 56901.6099473684 3324.38250000001 7265.5 5634.19999999999 5201.2692045324 2582.14068244485 8811.00668155446 46918.1553333332 130562.11 132929.072222222 146965.619478261 189526.88 84992.1062499999 105 5 185 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Eucommin;Karwinskione;Bisphenol C10560;C09944;C14511
M551T480 4.42671325837623 0.00595819073074418 0.00216450216450216 0.0135704084504764 0.00565386624040257 1 1 1 1.02759622356745 Sc:Vv 0.349812353440763 0.0551323137989941 up 12642 M551T480 550.943645541177 550.939865644673 550.946532446586 479.676 472.936 498.291 23 19 6657 11722.4014827586 1312.58981888383 2144.03684828017 14517.0455294118 7492.61152380951 14646.2894117647 22730.7396451613 35729.0727826086 57395.2454545454 48154.8272592593 49079.7729655172 54499.6434782608 59567.8134074074 21640.0908 8364.60901931237 1372.21795063634 1202.44696044922 5133.97043282645 3978.09472727273 5222.10795593262 70612.5928474576 69511.9365471698 35517.9782571428 22875.489 24448.5666666666 30399.9333043479 [1150][M+4]2+ 120 1 120 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M552T33 4.99832997069452 0.00434779104765955 0.00216450216450216 0.0105395833705842 0.00565386624040257 1 1 1 1.29741195542748 Sc:Vv 0.20884891046422 0.193181948702898 up 12667 M552T33 552.407096129527 552.404600789461 552.411899134246 33.333 31.338 35.97 18 18 4084 104.45167023795 1782.26833333333 385.382526397705 711.211834498814 770.371428571429 719.992000000001 1352.47157142857 1468.10538646153 1602.49315384615 1538.907375 751.955021449498 1214.66003163656 1505.66585714286 1571.297 3426.15 1984.14019938878 2204.653 3287.3575 3400.7036 686.49 3917.23 6667.0912 8302.1925 7184.74818181818 6134.22 4378.52666666667 [M+K]+ 513.446 [M+Na]+ 529.42 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M553T146 0.18151654767813 3.44072573309255e-05 0.00216450216450216 0.00028643647387381 0.00565386624040257 1 1 1 1.25942923545682 Sc:Vv 0.634858759985254 0.24013425789388 down 12674 M553T146 553.099914869499 553.095694576571 553.106447815967 145.582 137.115 162.219 15 14 1709 7232.21532352941 4648.33955067602 7315.503 6520.76177933637 6038.3209651824 8492.39265 10280.8227272727 10102.4688823529 3363.43266666667 1199.71516666667 1792.58254054054 6520.06062499999 8589.84913372171 3537.43678125842 4377.88947058823 9833.53 9666.96979591836 2917.09291525424 1318.96760420366 7442.46916666667 5415.76280059815 2490.09454900568 2712.22646308668 3834.73903179169 3189.34216526576 5252.59411315918 22 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M553T162 4.44395874220394 4.27501888636399e-05 0.00216450216450216 0.000331046127754362 0.00565386624040257 1 1 1 1.0381973982538 Sc:Vv 0.380506827413764 0.219617076007262 up 12682 M553T162 553.260537432673 553.256103752082 553.263933783339 162.145 152.468 166.647 23 23 9911 13042.8832121212 6662.79033333334 13246.4811401367 5804.07447619049 12246.6041666667 11440.6249512195 29838.9169047619 44764.375 45079.5391794872 23564.5115789474 35804.9817931035 76887.2374683544 61394.6103103448 49578.7481875 15230.9652 10569.3153287671 11696.3447307692 6494.93845385174 5044.68617391305 14326.9302549362 142808.868679245 62380.3093793103 57576.6442098765 55972.677 32408.125 74298.4034838709 [1159][M]+ 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Cucurbitacin;Stigmatellin;Asperlicin C08800;C12148;C11688
M553T30 714.6794745595 2.15884903311298e-07 0.00216450216450216 1.0445097976259e-05 0.00565386624040257 1 1 1 2.48821193721893 Sc:Vv 0.560850079200025 5.24643993640412e-08 up 12680 M553T30 553.181600534533 553.180141425469 553.182995155942 29.7915 28.674 32.166 14 14 151175 310.05788269043 154.497053146362 465.576939900716 183.698761463165 509.056285858154 219.348505401611 2500.05116666667 26897.0784782609 29383.9736666667 34240.1428571429 36298.7346153846 27645.9750833333 25246.0238333333 63151.5344827586 678.133402294583 125.534183979034 166.967283725739 54.8574374914169 277.793589234352 179.484341025352 41299.209 391275.5895 373888.733 333543.813333333 459233.359444445 398320.485933333 1 7 213 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Nomilin;Gomisin;Gomisin;Gomisin C08773;C17814;C17817;C17818
M553T308 0.185736563006224 6.78047234428751e-06 0.00216450216450216 9.74547840486409e-05 0.00565386624040257 1 1 1 1.34557311537067 Sc:Vv 0.290224029693839 0.215393883503648 down 12676 M553T308 553.124157913936 553.117839527857 553.129419189691 307.512 303.839 318.097 15 15 12477 31268.9219666667 42260.5235294116 34952.3104736843 60017.883 26462.9817222222 48557.1185454546 14036.7376181818 8256.99736363638 16570.2574768066 16930.3896774193 14262.4903467352 12691.6952380952 18292.9302062988 22607.264 17279.6237487793 15402.5597446987 17825.2034912109 23164.5843478261 9554.49112854004 13554.64 20634.6489722842 10252.5016666667 10579.3913167318 14551.9780395508 13675.8192915483 12658.2956521739 [M+Na]+ 530.137 35 1 131 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M553T311 4.98743711677503 5.72913729711724e-05 0.00216450216450216 0.000400222621522326 0.00565386624040257 1 1 1 1.33943820656911 Sc:Vv 0.345844517318936 0.0548850011029956 up 12681 M553T311 553.207553721001 553.197879839875 553.211377194497 310.544 296.002 322.729 23 18 10580 4265.55957894735 4115.67 6417.29529411764 14063.5768846154 9423.9997016059 8828.41939022667 10908.9732631579 14910.4403333333 19932.8683333334 20903.2773333333 29980.1908666667 16438.0453181818 13358.9789473684 24501.1312083334 9395.66730414496 9834.55141194661 9986.84310913086 12158.3478800456 7705.50734117296 5354.13 35490.9011428572 43152.7215789474 33988.1082352942 20799.1807692308 35745.8304 34692.4977777777 [M+Na]+ 530.219 105 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gomisin C17816
M554T281 0.0100103299703342 0.000203988574597893 0.00216450216450216 0.000995555695951609 0.00565386624040257 1 1 1 2.01433805378359 Sc:Vv 0.880116456607193 0.0453814875741327 down 12692 M554T281 554.157053872569 554.153568839428 554.160575258487 280.9325 277.207 283.289 18 18 128686 428961.959999999 10245.5757142857 174104.756 31382.355 145347.344 45866.7342857142 28359.0480869565 11515.9903157895 4479.13881249999 6970.16320000001 6405.05157979329 3558.92257142857 5073.34172727273 5686.94453333335 17256.283 10775.45 10254.31 12280.896 1058.90075683594 169157.444210526 2915.1943632427 3823.94107782273 336.113525390625 5061.30864682405 1277.64059012277 1483.1991867792 126 5 726 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M554T30_1 136.734087832468 1.12770963200818e-05 0.00216450216450216 0.000135177581720859 0.00565386624040257 1 1 1 2.1840094841918 Sc:Vv 0.688573949342771 2.29077369177373e-08 up 12693 M554T30_1 554.185284323939 554.174833919885 554.187149972226 29.741 28.096 32.166 15 15 91213 1194.46666666667 441.135269898635 860.679912567139 673.778 307.261874198914 773.903183746338 42540.758 9845.6775 9490.4568 14191.23 14855.2344444444 9156.89273469388 8283.94972727273 19857.28 642.965213551241 370.417417907715 760.656363636364 505.261778132121 674.074238459269 612.606804402669 15349.3777777778 87928.5859375 360351.322190348 91987.35 106747.675263158 99078.9726315789 [M+K]+ 515.22 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M554T30_2 529.640989463115 1.37766290948886e-08 0.00216450216450216 2.39398318207085e-06 0.00565386624040257 1 1 1 2.55711020726534 Sc:Vv 0.180802988282575 4.67339121806787e-08 up 12695 M554T30_2 554.236514348604 554.235012328031 554.238698464864 29.886 28.674 32.166 14 14 93769 1482.07385199411 432.670495510101 836.985430908203 1063.50788409893 266.337827682495 735.175238389235 43107.2714285714 39076.944 45835.6460714285 34548.48 42531.2 45620.4157894737 24677.003 35825.696 608.65719909668 343.597492218018 707.624492058387 471.963657924107 633.64187167241 576.923112596784 119230.247142857 192877.713875 394475.308333333 252242.936 290395.515789474 293474.794736842 [1161][M]+ [M+NH4]+ 536.202 1 5 564 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Harringtonine;Schisantherin;Lappaol;Gomisin C10597;C10881;C17684;C17819
M554T34 5.00968199593527 0.00247689832956037 0.00432900432900433 0.00674406986119529 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.23881834156378 Sc:Vv 0.237791056190871 0.237218145015235 up 12700 M554T34 554.425634802081 554.421042590958 554.433139869347 33.674 31.025 35.97 24 24 13784 1179.28125 6258.17441176471 505.319243211013 2432.59862857143 1717.22 2962.08076923077 4154.09942857143 3114.8657 2429.016875 3253.12 1662.7 3507.438 2841.93636363636 2753.87614285714 12396.13025 7337.02712059021 5643.57090909091 10069.7911111111 7688.4705 1399.267625 7580.7872 17142.4515714286 23321.579 18590.472 17601.1080740741 16398.8131764706 [1162][M]+ [M+H]+ 553.419 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 hyperforin CPD-9635 1 Hyperforin C07608
M554T507 47.2419361368829 9.07443359542754e-06 0.00216450216450216 0.000117446572779117 0.00565386624040257 1 1 1 1.86465764707911 Sc:Vv 0.607624724504837 2.62712813184943e-08 up 12688 M554T507 553.963899165882 553.962195650805 553.966072139958 507.4925 499.414 511.339 14 14 7941 61.2885077981388 149.590289029208 126.123529607599 275.938544778263 109.216621398926 567.592737833659 30925.4302000001 12950.4788 11936.6866666666 9656.03894117651 6875.38333333334 12115.77 18356.2978666667 3621.62908333333 532.412770589193 206.909998843544 584.94188489412 362.102731805099 331.137465533088 621.506446838379 43051.8010526316 33318.4804615384 8035.58260869567 32634.9899047619 6407.8748382353 8811.40000000002 [1160][M]2+ 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M555T158 7.64242530312057 4.9598083737928e-05 0.00216450216450216 0.000364452919066762 0.00565386624040257 1 1 1 1.27886599490147 Sc:Vv 0.223519982143451 0.111819245350717 up 12717 M555T158 555.276008888909 555.270961615596 555.278130318881 157.985 149.618 175.346 27 25 28916 9025.73216666666 11216.2643478261 14175.7158942945 7278.43666666667 22218.3915555555 15172.9791428571 95962.5082972973 88740.4950000001 123994.514 79212.3046666666 69926.3382499999 85786.3056521739 94619.7324074075 56978.2343913044 15651.4114285714 16419.6700952381 48071.8597846154 9864.9365483871 3899.01498245614 23682.0266666667 210473.912625 144508.050272727 65481.2990588236 310695.296461538 72106.4279166667 101703.973913043 [1166][M]+ [M+Na]+ 532.287 125 7 148 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Triamcinolone;Cucurbitacin;Cucurbitacin;Adynerin;Probucol C08185;C08796;C08802;C08845;C07373
M555T30 110.251282945217 1.27824866754601e-08 0.00216450216450216 2.27702569459674e-06 0.00565386624040257 1 1 1 2.1678697900678 Sc:Vv 0.179776509351169 0.15017800072906 up 12716 M555T30 555.240119363031 555.235306650169 555.242733733725 29.957 28.861 43.69 16 16 32427 773.435405506807 486.829433441162 1086.69 1315.25313636364 383.400344340007 437.464519023895 17334.3043076923 15938.2295 18702.2245714286 13769.0128333333 18532.30935 15109.362 10271.9869090909 13943.3497846154 680.406458402935 339.743630353142 808.635388612747 654.163028492647 511.328601837158 465.261312372544 44393.474 62280.8358333333 144030.861666667 82786.97655 92348.4525 101776.181176471 [1161][M+1]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ajugalactone C08810
M555T31 31.6515248130223 3.70222328140661e-06 0.00216450216450216 6.69646755684577e-05 0.00565386624040257 1 1 1 1.73721028942764 Sc:Vv 0.497541696509329 0.234453169246663 up 12713 M555T31 555.19139985518 555.185941184096 555.19909510502 30.632 29.279 48.966 17 14 24772 1068.66833333333 486.72170492319 755.194550302294 803.642766952515 382.8876549857 438.021324157715 1698.7105 10653.6674666667 9572.11141509434 12525.3766666667 9751.96136363636 8970.34470588235 13214.6820745468 20521.852 681.220704820421 339.451872762044 392.09856821696 528.177447509766 511.328601837158 463.878783416748 11261.171875 56489.58 53472.6708421053 59605.447368421 64706.0925 66333.841875 [M+H]+ 554.187 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M555T356 0.227344231952495 0.000349455141153436 0.00216450216450216 0.00148537385919774 0.00565386624040257 1 1 1 1.10315457545185 Sc:Vv 0.172128769745177 0.149373805821093 down 12711 M555T356 555.166801026501 555.163874865655 555.168736483684 356.381 354.308 360.204 25 25 17714 59153.7796326531 43502.8978983051 83640.3586956522 33013.1677380952 29860.164 82507.3193214285 25053.6928571429 32700.1443846154 30472.553968254 19164.4178571428 25442.649375 21595.6569230769 24001.7536363636 22289.1329999999 6576.57164999998 3223.69999476842 7830.10800000001 10680.3642 3331.72000000001 10686.6316666667 9847.7727272727 10071.413983871 22589.727368421 7464.03238095237 24219.2557894736 16964.6523333334 [1164][M]+ [M+H-2H2O]+ 590.17 134 9 68 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Harrisonin;Spicatin C08766;C09551
M555T387 11.4182309089982 0.00010757519144222 0.00216450216450216 0.000622728471583546 0.00565386624040257 1 1 1 1.35832159401391 Sc:Vv 0.0698348357211629 0.0400678058936233 up 12710 M555T387 555.130946849032 555.12602911294 555.139569252003 386.802 372.154 400.948 25 24 47626 10115.2907058824 6315.91190476191 4559.86530151367 5368.66 4204.53529411766 12843.05 69833.4669473682 79103.6932000001 77183.6921578945 73693.6742631579 75331.8605789474 77195.3690555556 82795.5494736842 82237.5236842104 6851.96923076924 5949.49846153844 12113.7777142857 3505.6259765625 2248.09178260869 9911.29111111113 196973.2037 132228.434499999 35152.7247368422 193856.333399999 40796.6588235293 122369.967105263 [M+K]+ 516.17 73 7 80 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M555T42 6.01520647421533 8.62139401198436e-06 0.00216450216450216 0.000113304345962922 0.00565386624040257 1 1 1 1.28661324107511 Sc:Vv 0.0326174373393741 0.0314265098086149 up 12718 M555T42 555.276009899557 555.267642895788 555.281632477808 42.066 39.518 46.185 21 21 15370 6852.67960535685 2564.12475 5014.40428571429 3477.98636363637 3149.9 5985.5535 26396.5364705882 24525.8073684211 25729.1702307692 25316.866 23463.66 24348.8536842105 25016.318 23373.1834736842 6142.92 7179.984 21526.3954285714 3977.30700234806 3426.0642812252 5923.94090533257 33342.9234210526 38330.4763636364 19359.994576931 64082.1666666667 25608.9393333333 27978.4757894737 [1167][M]+ [M+K]+ 516.319 [M+Na]+ 532.287 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 Triamcinolone;Cucurbitacin;Cucurbitacin;Adynerin;Probucol C08185;C08796;C08802;C08845;C07373
M555T466 17.6855120421495 6.4492297818642e-09 0.00216450216450216 1.54742029684444e-06 0.00565386624040257 1 1 1 1.70029723852381 Sc:Vv 0.257890334565392 0.0780524435388691 up 12707 M555T466 555.089175319359 555.083938371299 555.094197228676 465.855 453.237 477.294 20 16 8202 2621.20821380615 3282.97666666666 5969.213848692 2244.86856866652 2992.20243644714 2545.72924804688 27269.5223414634 38423.811 33243.157037037 31350.15403125 30252.7258823529 20346.7082 17050.2493333333 21393.43821875 2637.52009963989 1384.97457504272 2323.46117647058 2489.66264533997 1675.68970317225 2957.79729652405 53803.32225 40507.7507142857 66824.272345679 50352.7548571429 66513.502825 53496.9447999999 [M+K]+ 516.132 64 3 39 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dexamethasone;Carindacillin C08175;C12712
M555T476_1 6.71957407224617 0.000653380177389239 0.00216450216450216 0.00239382696963705 0.00565386624040257 1 1 1 1.07008390223151 Sc:Vv 0.575931031140671 1.75264473303554e-08 up 12704 M555T476_1 554.970047048498 554.966106935599 554.972662223893 476.214 472.936 479.605 13 13 4302 713.139513801126 274.507002088759 812.244576846852 1523.37106805099 2406.92036707261 2236.75056726792 10535.220882353 17907.0256 16167.1717647059 15834.5646666667 13142.386 19288.444 34325.7943043478 1607.31637064616 1161.65029737684 419.271767064145 889.927494049072 813.2373046875 296.939346313477 1052.94828716077 16007.625 26138.2990909091 9215.09276470587 8674.83021739128 2604.35 4598.42600000001 [1163][M]2+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M555T476_2 11.7663177250323 0.000338991004228194 0.00216450216450216 0.0014498061974212 0.00565386624040257 1 1 1 1.21877144883941 Sc:Vv 0.492443586395016 1.25167978834802e-08 up 12720 M555T476_2 555.471173752597 555.469970429737 555.477244302704 476.114 472.936 479.461 13 13 3888 0 157.278980928309 0 507.915147569444 171.83349609375 958.40336339614 17033.5936666666 18097.1382 15226.8217777778 14871.2426666667 11617.252625 21383.7080208333 29001.410952381 1407.60556030273 557.983874152688 0 127.669864654541 158.572204589844 97.6377190483941 86.6702302631579 15749.2297575758 23808.5752222222 8340.39088235293 5586.11235000002 3300.898 2710.68345 [1163][M+1]2+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M555T504 3.37946912754356 0.000479328851387 0.00216450216450216 0.00188603390420246 0.00565386624040257 1 1 1 1.14670049956854 Sc:Vv 0.334768461398618 0.163421720496193 up 12708 M555T504 555.114519416593 555.110708272612 555.118904160593 503.513 494.41 505.975 13 13 1723 718.06 1183.49159592849 505.482175554548 567.386047363281 470.037658691406 957.74731722745 2379.29454545454 2442.17976470588 1018.96842857142 1677.71022222223 1741.84349999999 1808.1850398137 1647.56429776278 3147.8609090909 1073.75964355469 987.104384202224 610.889599999994 1273.10411765359 508.095984825721 1922.81083327073 3705.20357142855 3663.26593526204 3675.21411764707 3938.05399999999 3626.28744186047 4259.06999999999 84 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 biochanin A-7-O-glucoside-6''-malonate;(-)-maackiain-3-O-glucoside-6''-malonate CPD-4564;CPD-4223 4 Biochanin;Malonylglycitin;(-)-Maackiain-3-O-glucosyl-6''-O-malonate;CDP-ribitol C12625;C16197;C16231;C00789
M556T158 12.994335093533 3.61691870867763e-06 0.00216450216450216 6.57032323744912e-05 0.00565386624040257 1 1 1 1.57408233288846 Sc:Vv 0.315327756167825 3.23790498576539e-08 up 12732 M556T158 556.279154337454 556.274582846703 556.281965026599 158.337 148.608 174.035 22 20 7518 3353.05571428572 4893.66500000001 9796.5606097561 4423.9925 3917.34256768996 4621.7202898298 26009.96625 28300.40136 28958.3434545455 20947.5291818182 26752.71456 52277.5333088235 27980.9486666667 29132.6365 5061.09089063562 3767.41649558327 9070.16607692308 1920.85260379676 1672.90448913574 19889.7554794521 66995.544 53708.4945 38420.8857142857 61301.80784 29796.1553333333 42804.6211612904 [1166][M+1]+ 125 1 38 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Butirosin;Butirosin;Oxyapramycin C17585;C17586;C17997
M556T31 137.535124940972 1.86287985909066e-06 0.00216450216450216 4.2363401360404e-05 0.00565386624040257 1 1 1 2.22092593696372 Sc:Vv 0.220878230899512 0.208186005726849 up 12730 M556T31 556.251267070102 556.248103178306 556.252849484197 31.0185 29.254 33.545 14 14 56741 742.992900303432 378.887682596842 132.929847836494 396.732733726501 725.885964026818 337.209886823382 28434.3652857143 24612.8621333333 32074.5544615385 19327.2177777778 30524.1736842105 28625.4947368421 19840.0072857143 35497.1236363636 1071.83742761612 762.676011494228 448.16974067688 1204.35031741006 710.625849315098 242.659500376383 77658.5522222222 102790.60575 71999.077 109986.226263158 79154.3294117647 78599.5166666667 [1161][M+2]+ 1 3 193 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Mycalamide C17009
M556T386 7.40592147693422 0.000156666677975774 0.00216450216450216 0.000821092095836275 0.00565386624040257 1 1 1 1.1807557439488 Sc:Vv 0.128127138131743 4.36333402570227e-08 up 12725 M556T386 556.134094719266 556.130875579956 556.14304151581 386.2365 383.163 401.578 20 20 12303 2162.80750000001 2905.11839463976 4145.36745863694 2128.92437255859 2694.39385253906 3419.30615384616 20512.6565 21176.8583076923 22988.9390909091 19291.35 17720.22395 26165.5721315789 24112.3692857143 20928.2415789473 1673.65 2148.00066666666 3698.13749999999 2967.30705613356 2163.18460518973 1053.338 46604.5247500001 34282.4042105263 10133.9830588235 51068.2916999998 14042.2 35699.0453846153 [M+Na]+ 533.135 [M+H]+ 555.117 57 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cyclo-dopa glucuronosyl glucoside CPD-8657 1 cyclo-Dopa-glucuronylglucoside C17752
M556T42 4.01464408326717 0.00191773309941157 0.00432900432900433 0.00551131460517766 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.04231551177822 Sc:Vv 0.142261152254889 0.14223863439624 up 12731 M556T42 556.279543876565 556.273899366389 556.28315896209 42.04 39.518 46.49 19 19 4578 3728.40907463661 1581.55900045542 1407.74117647059 1706.39259774344 2432.21569765531 1922.895 9254.2966 7637.328 6090.5572 6246.26666666667 8881.62 8495.38277777778 7799.35 7865.88786666667 2590.73903636364 1664.8338 4358.77020427159 1428.058125 1829.40519441877 3045.18925721305 11108.1957894737 15258.71925 3022.672 19173.4133333333 10781.7360416667 11116.525 [1167][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Butirosin;Butirosin;Oxyapramycin C17585;C17586;C17997
M556T465 8.70633864781395 6.18066491033154e-05 0.00216450216450216 0.000420764779101146 0.00565386624040257 1 1 1 1.4499897988213 Sc:Vv 0.32829366543608 0.243312031226371 up 12723 M556T465 556.09283328622 556.08808001653 556.0982408774 465.269 453.237 478.999 16 13 2314 430.080568440755 2200.41877378266 2454.97003364563 1899.72337292087 1206.52985839844 1370.69959694999 5178.0275 7285.34857142857 7483.59768750001 9074.39836363636 5534.17846153846 6946.46870159281 3199.56952941177 3741.92351351351 868.936869959677 926.600355148315 969.264982096354 823.604563067036 883.317071533203 1459.14204120636 7972.99800000002 8026.9227027027 11526.4 12344.9472 14235.5818181818 18006.7386891892 157 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Difethialone C18695
M556T477 14.962359836129 2.09818126956471e-05 0.00216450216450216 0.000201209764977751 0.00565386624040257 1 1 1 1.27033941028701 Sc:Vv 0.580221249171076 2.86164703070787e-08 up 12721 M556T477 555.970337238321 555.966268256807 555.973371151459 477.141 472.936 480.177 13 13 4784 737.92226882208 385.299155495384 194.532610212054 912.283203125 860.823406982422 975.2490234375 18820.1275517241 24360.5930526316 18705.9267368421 20918.5194642857 14909.3911764706 18133.7079 43774.913764706 1698.30942327326 882.269525701349 142.391068168308 434.625160217285 323.588723887568 433.303326693448 698.965692934783 22975.1735172414 24652.7485714285 10516.1132 28406.4997333334 4032.85621621622 5858.989 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 uridine-5'-diphosphate bromoacetol CPD0-1314 0 - -
M557T261 11.5280905749476 0.00183708585107307 0.00432900432900433 0.00531854674983159 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.31897762795356 Sc:Vv 0.475336098429941 3.22128367103768e-08 up 12745 M557T261 557.161358170464 557.154721959225 557.162665693782 260.757 259.777 263.581 13 13 115196 17217.710386912 11936.0219268799 13830.0853678385 12131.9333301891 9504.40396118164 32651.9983258929 24356.3167727273 93746.6833333333 123650.69904 128557.076347826 152170.9415 99773.2026086956 80355.375 199296.168 10714.9391590465 6567.90095825195 11733.6460411435 6980.05391438802 7301.23349870954 6755.67743474787 139842.40608 464565.055826088 79147.2442626953 271542.490666667 32687.998235294 147557.916 [M+K]+ 518.198 42 11 206 TRUE FALSE 0 0 1 0 - - - - - - 1 gossypol CPD-9526 1 Gossypol C07667
M557T307 14.6132656887689 0.0172593076955023 0.025974025974026 0.0328292639663518 0.0457561617285921 0.888888888888889 0.622916666666668 1 1.12355949927581 Sc:Vv 0.18880336042001 4.22144283680996e-09 up 12746 M557T307 557.182625060224 557.173213455246 557.187130614883 307.184 299.91 323.596 24 24 229507 7857.25294117645 34773.8578750001 44606.5714285715 12104.9364814815 11483.0467142857 18816.0795172414 112611.5949 127060.13205 151320.510526315 179977.16485 182952.765684211 120081.87 152547.137 136158.9075 7790.10057142857 2418.34133333334 11394.15375 3175.33221428572 3033.91760253906 9960.8642578125 968492.421449999 962948.510000001 28745.1212391304 294644.225 28459.5739999999 307533.258 [1171][M]+ [M+Na]+ 534.194 35 5 355 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 7-Dehydrologanin;Deutzioside;5''-Phosphoribostamycin;Provincialin;NPC;Piperacillin C11668;C11669;C18004;C09533;C16543;C07361
M557T31 76.1784405853826 5.23309256435297e-05 0.00216450216450216 0.000377225440092568 0.00565386624040257 1 1 1 2.22028374330331 Sc:Vv 0.235439189956075 0.224572710176407 up 12752 M557T31 557.254829177442 557.25126559189 557.258128072484 31.182 30.444 44.7 16 16 18736 88.7358168088473 69.3209349892356 206.643897465297 70.6582794189453 295.02270785245 1024.39157104492 10079.594 8907.11220000001 13066.7693111111 9500.09036363637 10814.698125 10693.0781111111 6686.52457142857 14045.7777777778 1664.68702697754 514.734121469351 149.373631990873 3582.26352941176 353.844119389852 2591.38833333333 26466.26 37898.7488709677 22495.9525 40203.544875 21361.7 33784.427368421 [1161][M+3]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 pyropheophorbide a CPD-10296 4 Ingenol;GV;Pyropheophorbide;Sativanine C09113;C15096;C18064;C10013
M557T35 4.09355709562474 0.00267107770684039 0.00432900432900433 0.00713075853753916 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.08966125016029 Sc:Vv 0.204500126821927 0.201663025190175 up 12756 M557T35 557.443779448607 557.440177206945 557.44815591553 35.06 33.454 38.93 23 23 10792 758.482959938049 5003.97188888889 1562.16057898782 2807.88471031189 2926.66457142857 2036.972 5097.62 3143.364 3376.59790909091 2515.5 3900.97714285714 3884.9993 4417.695 4124.9 10220.0331521739 16871.6723076923 5911.65670588235 6952.63333333334 6342.78323076923 1985.845 5951.26181818182 11430.4876 24575.0105 13122.3365454545 20627.9765454545 18211.2355384615 [1168][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M557T40_2 5.92406807048633 0.00102780715284828 0.00216450216450216 0.00338358666072506 0.00565386624040257 1 1 1 1.32718468304183 Sc:Vv 0.36282575404323 0.152328841021936 up 12750 M557T40_2 557.229744309928 557.225122138624 557.234556316096 40.122 32.753 46.185 13 13 9252 2203.60727272727 2475.87380981445 975.240727073268 1438.95315890842 504.233688831329 5430.231 4047.26673913043 5170.31625 3617.11307142857 5828.64284091526 3281.93524137931 4282.38848079335 4246.18235294118 979.550000000001 5056.08712550572 2077.49773788452 22840.4224891663 1653.2206886693 1106.85440656874 2780.96286349826 15745.6434090909 12098.6063478261 12281.8185957447 10308.4962939094 5598.381875 10878.62409375 [M+H]+ 556.226 10 1 48 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M557T42 5.16747849089819 0.00572210867812749 0.00865800865800866 0.0131242356084169 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.12256002787213 Sc:Vv 0.246757154949617 3.09665214296945e-08 up 12753 M557T42 557.288463579031 557.280032435964 557.292146475376 42.455 28.279 61.663 18 17 6282 3259.59385197957 758.403999999999 2159.3 2484.25288796425 2711.18704199791 5116.88817954063 8929.775 6870.87629411765 6507.312 8672.30286363637 10750.5709523809 6956.16829268293 7396.92623090744 11940.0289411765 1399.81692307693 1938.88095474243 3997.409625 1354.753 934.920746803284 4150.60066941205 7722.59557836196 23490.0433333333 3394.0179 41427.15616 15858.3931578947 18573.07 [1167][M+2]+ 77 1 37 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Cucurbitacin;Cucurbitacin C08798;C08803
M557T426 3.71089627312914 0.00234434465053951 0.00216450216450216 0.00645755992172775 0.00565386624040257 1 1 1 1.06710387586092 Sc:Vv 0.23709105951149 0.133106403323561 up 12755 M557T426 557.327144226801 557.320068346128 557.329287839037 425.874 411.665 427.08 17 16 4101 1088.83200000001 2089.45572916667 3139.09554290771 3596.02590179443 2951.61539713542 2969.15933532715 5991.11821052632 5758.40879999999 6077.31368421053 9369.36145019531 6837.09398932206 4536.04331249999 5046.46100000002 6096.05845454545 1992.54917647058 4390.12135714286 5795.3212121212 3436.8004179455 2393.61440485174 4762.63808898926 24339.9547826088 15380.0721964286 7200.95692857144 8970.26967391303 4290.09616666666 10175.0517647059 [M+CH3CN+H]+ 515.298 20 1 42 TRUE FALSE 1 score{0.9938}adduct{(2M+H)+}name{Ile-Phe}labid{n01251} 0 1 1 Ile-Phe - Organic acids and derivatives - - - 0 - - 1 Ciliatocholate C05683
M557T485 5.67111673433524 0.000329486345393891 0.00216450216450216 0.00142000401862023 0.00565386624040257 1 1 1 1.19921617063836 Sc:Vv 0.167830637301191 0.107157379620951 up 12739 M557T485 557.110194389117 557.108277255514 557.116636044355 485.055 475.421 492.755 28 26 31696 11905.8119047619 20344.4529473685 26028.163 9024.6594736842 11088.4012105263 18121.8536865672 54267.082105263 43406.0555263159 41248.6253684212 36506.2966875 37129.425 34834.9200000001 37115.4078181818 29275.9320499999 12991.5284210526 11780.3838461538 14790.6380769231 11141.65 3780.16818181819 12309.255483871 84245.5874999996 251590.753542857 47199.7509565218 110151.087358491 48808.5500000001 64608.5550000003 [1169][M]+ [M+K]+ 518.147 132 4 89 TRUE FALSE 0 0 1 0 - - - - - - 1 (-)-medicarpin-3-O-glucoside-6''-malonate CPD-4123 1 Medicarpin C16224
M558T199 11.3079010942991 0.000126203470862867 0.00216450216450216 0.000702544605556215 0.00565386624040257 1 1 1 1.46911043989928 Sc:Vv 0.307818187732681 0.10018904272521 up 12768 M558T199 558.294152993184 558.290585306084 558.296143778759 198.9375 155.843 215.64 30 21 6877 3412.77416666666 4583.78154929577 3378.93156818182 2172.69285714285 6318.23241279239 2778.87166666667 16171.0721521739 18438.9897460938 17461.5029166667 19794.1348965517 33179.5782666667 20229.9271182106 16881.5 29184.4646140351 7034.52631818183 10806.1276878357 9004.01666666668 25650.4288571429 1739.056 28070.1126779661 14789.7163636363 30733.3177307693 93646.2588292684 23782.2666666667 54864.12162 26561.9148947368 46 2 62 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Saccharocin C17998
M558T306 8.97461424686174 0.0191162712829195 0.00432900432900433 0.0358395792494474 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.08243841144669 Sc:Vv 0.217711555043742 2.63671347881864e-08 up 12762 M558T306 558.186432618877 558.182789455939 558.189710156262 306.093 287.636 310.777 23 21 56164 8408.80645170666 10236.15 14302.297 7748.70923076923 10085.2574477423 9030.81290690104 29857.3730555556 44488.8534545454 44140.2281052633 55012.1683000001 59746.68945 36657.7389473684 45690.3465000001 42639.3660000001 5516.74288 6791.71982116699 8289.47205882353 2343.72499999999 3329.39357142856 7780.04117838542 255240.79855 247968.228571429 12254.1816216216 77743.05 17064.144 87973.1550000001 [1171][M+1]+ 35 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Grepafloxacin C11597
M558T485 4.37494489694684 3.69572739892538e-05 0.00216450216450216 0.00030039239881752 0.00565386624040257 1 1 1 1.13650527732303 Sc:Vv 0.185312948715747 0.134538906726766 up 12758 M558T485 558.113612424509 558.109267994821 558.115828982938 485.479 479.466 488.05 20 20 5635 3192.96 4764.14435714285 6125.54399999998 2137.8462 3665.14199999999 2597.43215384614 12649.0466666666 10522.1198333334 9082.80845811632 7445.86359999998 9222.69349939683 7889.80850000003 8743.97543478259 6802.03351189108 2856.6864 2379.11598115809 3900.24750000001 2034.15157894737 898.841552734375 3296.02764705881 20618.9414520264 21286.8758666666 10584.3876666667 29269.3333333333 11715.3083333333 15131.9217391304 [1169][M+1]+ 132 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M559T121 10.962488046083 0.00374363825169288 0.00216450216450216 0.00932894339235973 0.00565386624040257 1 1 1 1.2315014404107 Sc:Vv 0.529702316951643 8.28062255490245e-08 up 12779 M559T121 559.155988605209 559.148057080157 559.158283710952 120.6515 113.907 130.832 14 14 9697 5369.1427018015 2845.55381774902 3448.55148612128 4573.986328125 753.867 5787.52259996202 1230.874375 17779.210625 18251.849 19271.9393235294 23044.6463095238 17129.7372222222 13015.8041081081 34418.0274857143 8289.99712467194 1146.12464611347 99491.1642837524 4869.41407012939 588.573984375 15517.5123659331 11215.7459615385 115079.272555556 13753.8145833333 74521.5790869566 9267.7892918178 44518.5849230769 [M+K]+ 520.193 139 1 46 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Brusatol;(-)-Pinoresinol C08754;C17529
M559T162 9.19395746987785 0.000147277077133326 0.00216450216450216 0.000785277367735378 0.00565386624040257 1 1 1 1.36368058088687 Sc:Vv 0.407249073645804 0.265599602090791 up 12781 M559T162 559.177260851573 559.172050927465 559.181461560668 162.376 137.774 168.348 21 18 8202 10113.6246857143 2670.38233333333 4841.37647058824 7045.10999999999 3352.47352941176 1573.05307142858 29421.7201481482 22408.7783333334 31227.5552783203 21278.2817 55482.5117313433 56873.6252711864 35512.9998 25976.625 3426.55087500001 4963.09090909091 12625.1518846154 6501.26099999999 4625.68326040415 6960.24452173914 124552.530943396 47382.5195454546 18783.2956723814 45569.6297591637 15230.0431525189 26131.6417306753 [M+Na]+ 536.188 33 2 29 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M559T262 0.146162664843374 3.41819222763889e-05 0.00216450216450216 0.000285911395593691 0.00565386624040257 1 1 1 1.45858174818343 Sc:Vv 0.101438650187042 0.0943163797181975 down 12787 M559T262 559.271314378181 559.268550199138 559.272782056748 262.184 242.976 263.307 26 25 13264 70977.0226666667 40972.9176315791 86312.5168695653 66122.5711666667 49822.7781428571 57169.0471578948 37910.5366315789 30708.8470588236 31364.9802105262 27452.0282352942 31584.3378999999 32514.0167142857 33002.9682 25847.1053684211 25828.4757894736 62894.7814583333 51004.5240000001 24904.0042105264 10205.4105 48728.2985384616 10798.0863157895 15464.2224 6423.97805175781 19612.8079787234 4896.09586666668 10072.9557419355 [1177][M]+ [M+K]+ 520.309 [M+Na]+ 536.28 42 10 129 TRUE FALSE 0 0 1 0 - - - - - - 2 digiproside;digitoxigenin 3-O-β-D-quinovoside CPD-10538;CPD-10540 2 Cyasterone;Soraphen C08816;C11300
M559T30_1 166.521162309929 9.68101465952477e-05 0.00216450216450216 0.000578352080040817 0.00565386624040257 1 1 1 2.29504160234557 Sc:Vv 0.298431144151835 0.237697422185777 up 12782 M559T30_1 559.191120362672 559.188574694152 559.194480777379 29.6045 28.261 45.21 14 13 33418 179.335479736328 193.160785293579 72.7830873216901 431.740350246429 10.9846776326497 595.488411267599 10945.0254848485 8239.73188888889 3995.35933333333 7062.29333333334 7230.654375 4809.01388888889 6550.95811843872 5664.24861538461 561.765224456787 389.80982208252 152.188621203105 52.1727547278771 127.604897816976 13.2696792895977 21979.1899444444 36120.1584210526 75075.8494444444 54240.9982352941 66370.01625 52766.4445 [M+Na]+ 536.202 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Schisantherin;Lappaol;Gomisin C10881;C17684;C17819
M559T333 5.30417635966932 0.000237021188669808 0.00216450216450216 0.00111377222829374 0.00565386624040257 1 1 1 1.21521569614045 Sc:Vv 0.0998241317709068 0.0997083469782806 up 12773 M559T333 559.072845638429 559.071315454278 559.075967514038 333.303 329.253 336.206 25 25 32345 16650.1331578947 18495.6262 20752.825 7426.01391304346 5088.98920000001 17213.774117647 44243.8633 44678.5226666667 48325.0950000002 54006.6184000001 42426.3039 42306.7267000001 51822.1637999998 42671.5973157895 12055.31 11354.8325531915 22486.5786923077 6020.69826666667 3564.77446546053 13712.6766666667 89591.766111111 112917.92655 93844.4129999999 50537.8263157893 145792.386 105865.426947368 [1173][M]+ [M+K]+ 520.11 [M+H]+ 558.066 78 8 70 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M559T43 6.4130189199131 0.00362157131774538 0.00216450216450216 0.00908057453246586 0.00565386624040257 1 1 1 1.08568327380402 Sc:Vv 0.0767713987036041 0.0719923469645834 up 12785 M559T43 559.214172308168 559.211727014512 559.219247165204 42.8615 38.963 48.839 20 20 20688 4643.83636363636 3520.590125 2981.2652173913 5410.63905882353 4643.62941176471 7454.86461538462 16444.4936071429 17160.3303225806 15176.8191851852 18960.896875 17296.8694827586 15318.41625 16304.611884058 15086.7076521739 20706.2717647059 1853.18670272827 80251.2651111111 4952.28894736842 1354.09864027604 23246.2545 13127.1118935295 10079.8922857143 41573.5415625 32917.0916956121 71772.6177635193 55696.6270613897 [1175][M]+ [M+K]+ 520.25 77 1 73 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Quassimarin C08777
M559T465_1 20.2615988693567 0.000924962875560651 0.00216450216450216 0.00313033636383609 0.00565386624040257 1 1 1 1.61585325691221 Sc:Vv 0.49228755174388 2.54443367287043e-08 up 12771 M559T465_1 558.930194962076 558.928159182213 558.931534289526 465.441 453.878 472.922 15 14 9180 0 503.832440694173 0 146.722252478966 538.663704505333 197.269287109375 25652.1613333334 66088.0386956523 55573.6588 51785.9420400001 49893.1796551724 35918.0675 13981.6869090909 15318.4126666667 197.149475097656 66.9149983723958 1692.21434204102 186.937472873264 119.435668945312 54.171137883113 22534.5189473685 8916.03520000001 14737.5788 28893.1062153846 6467.22947368422 7413.38666666666 [M+K]+ 519.971 64 2 173 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M559T465_2 0.115617913494163 4.22867297746249e-05 0.00216450216450216 0.000329685067612908 0.00565386624040257 1 1 1 1.48280961408359 Sc:Vv 0.680178710957796 0.0677917555090029 down 12772 M559T465_2 559.011618321733 559.006615698577 559.017062706866 464.503 461.336 472.956 17 15 1850 4386.21009090912 7114.01599999998 3492.19500000002 2733.030875 3693.73629999999 2966.60000000002 7689.47624999999 3511.42365517241 2023.35440499442 1873.93239266532 1083.52 2768.98093087333 4971.03339059012 1408.60296223958 2973.46261904761 1948.18468749999 4627.5869140625 4165.51063829787 1783.68157894737 6258.44197058823 1805.75668334961 3345.66952173913 1606.54472937951 1959.97596153846 761.151763916016 930.671539306641 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M559T467 5.09056002995912 0.000219806524283776 0.00216450216450216 0.0010543718098753 0.00565386624040257 1 1 1 1.09689979278608 Sc:Vv 0.420965337032545 0.109067873102641 up 12775 M559T467 559.12080529868 559.116673430953 559.125106235267 467.421 455.115 476.313 20 17 11500 4650.85255379512 10542.9310344828 3807.02 2819.94965362549 3852.09723336356 2601.06403718171 5539.056 14277.0590476191 13885.1976363636 19742.9272727272 19104.5909090909 24694.8914090909 31269.7329999999 18247.6907692308 3199.40499351765 1968.7893125 3127.92138671875 3174.09434877593 1822.53176470588 3308.12343488421 68169.2200476191 32139.9686842105 21522.0545 24389.9508794149 55390.4947972973 28860.1470000001 37 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chryso-obtusin C10313
M559T485 3.92348629893326 0.000117216703550612 0.00216450216450216 0.000661246686102518 0.00565386624040257 1 1 1 1.0327190066169 Sc:Vv 0.172396906210207 0.113949271478497 up 12774 M559T485 559.115133335346 559.111352425585 559.119150224106 485.378 479.466 486.93 15 15 3210 4812.44919230768 3038.44333333334 4214.68106797162 1426.85805735869 2060.74211569393 3468.55181525735 7216.39058823527 6781.77172222222 9024.27866666666 6022.64470588236 6559.29336547852 8216.43350000001 7962.96307407406 5204.05654907227 1613.74124999999 2210.46 2600.9860534668 2343.30105263158 743.657014545641 2472.46663636363 16679.6834591136 15375.754625 9316.12711764704 24492.6961621621 12498.220553928 12108.2747123025 [1169][M+2]+ 132 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M560T262 0.163785810287464 4.67477029813179e-08 0.00216450216450216 4.36197862230294e-06 0.00565386624040257 1 1 1 1.37265372057307 Sc:Vv 0.17999388267735 0.168139396381254 down 12802 M560T262 560.274553300584 560.269861210769 560.279145223975 262.1335 242.346 263.191 22 22 4272 22263.1359130435 15832.8421176471 31708.580625 17258.8882352941 19049.7828518519 19112.16125 8995.04024999998 6174.716 11357.688 8913.55640000001 8821.56133333336 8258.80687500001 7890.1006 7324.40100000003 10321.6080952381 22797.5336470588 19729.248 8693.34380952383 3626.09359063043 17104.05615 4408.92761904763 4167.12870279948 4191.36064453125 2932.96846153846 3500.06125488281 5809.6725 [1177][M+1]+ 42 1 42 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Terpendole C20545
M560T30 36.8513388995528 6.32429049169039e-05 0.00216450216450216 0.000428563940093219 0.00565386624040257 1 1 1 2.05444656257165 Sc:Vv 0.19776846810706 0.195626520790749 up 12803 M560T30 560.282642387662 560.277493613828 560.291501157106 29.517 28.152 42.17 14 14 4101 137.361987431844 188.7626953125 44.5289846567007 387.831388820301 341.439971923828 231.927581787109 4485.35238461539 3380.41708333333 3867.10909090909 2547.92571428572 2796.2025 3157.48530461238 4155.616 2734.106 2329.6 1232.23754882812 649.289920806885 1095.633 322.365463430231 479.963315010071 10904.3571428571 11972.3644444444 7652.08065986633 9984.65 11190.7157142857 10521.096 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M560T333 4.41762649121826 2.24574043485093e-05 0.00216450216450216 0.000209382793755293 0.00565386624040257 1 1 1 1.14376056663373 Sc:Vv 0.0612583051120389 2.64091593541319e-08 up 12791 M560T333 560.07602798009 560.073850843409 560.080930385875 333.062 317.549 336.607 21 20 7617 4863.3109090909 3253.14624999998 5006.36000000002 2235.21157004616 2085.38818359375 4754.94756521738 13191.9394736842 13627.0827 13817.6053333333 14386.9708888889 12937.2522777778 11627.2426666666 13333.8562105264 12744.8559 4055.75202058491 6226.8149597168 5576.22222222222 1837.23083496094 1199.53051605225 6164.17349999999 23949.8386315789 28670.1525 24173.61 15228.4405263158 35912.9745000001 24040.2152631578 [1173][M+1]+ 78 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 N10-(bromoacetyl)-5,8-dideazafolate;ADP-D-ribose;1-(5-phospho-β-D-ribosyl)-AMP CPD0-1576;ADENOSINE_DIPHOSPHATE_RIBOSE;PHOSPHORIBOSYL-AMP 3 ADP-ribose;ADP-D-ribose;Phosphoribosyl-AMP C00301;C01882;C02741
M560T43_1 6.09636345611372 0.00759284331782124 0.025974025974026 0.0165958466048753 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.13283787616181 Sc:Vv 0.298532058166465 0.290762285104339 up 12796 M560T43_1 560.158127542726 560.155665454957 560.161965318443 43.086 41.221 46.916 13 13 6181 2645.9868 177.819728851318 802.100069046021 1646.40777587891 1878.55662120472 1771.43555555555 5200.86875 3999.82821428571 5531.50505555555 4520.25066666667 2849.93090909091 4161.18341666667 2284.23461538462 5863.011 5914.90955652509 684.480626106262 18136.6882381439 1864.20137258676 443.019506136576 7364.84710693359 2236.86 20450.7190909091 14625.7685365677 9100.08000000001 17171.2283047763 4381.25333333334 [1174][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Isochamaejasmin;Rugulosin;CMP-8-amino-3,8-dideoxy-beta-D-manno-octulosonate C09758;C16764;C21334
M560T43_2 7.33793609891984 4.38422486174343e-05 0.00216450216450216 0.000335363251135442 0.00565386624040257 1 1 1 1.30659387075605 Sc:Vv 0.216380967848138 0.21622242215517 up 12800 M560T43_2 560.218175249002 560.214002241914 560.221967933892 42.704 38.293 60.067 16 15 6486 3223.44734994989 979.2025 843.715500831604 1911.28808111893 1853.10783333333 2731.67974632665 6438.99772727273 4141.64152941177 4851.83333333333 4924.38805714286 5512.17777777778 2880.5935625 5872.08454054054 4728.31739130435 7234.41 1099.85876501174 23265.8823529412 1904.0775 443.257824747186 10522.5963636364 7641.97510038103 19794.5138404846 16123.6055789474 12596.9854455245 23297.4267383152 26624.7092718237 [1175][M+1]+ 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M560T462 5.54884616036438 3.50505138327977e-06 0.00216450216450216 6.44641900541374e-05 0.00565386624040257 1 1 1 1.11209539976911 Sc:Vv 0.254252722859738 0.033161402636522 up 12805 M560T462 560.46443869838 560.460479061313 560.466733371794 462.117 445.946 478.82 16 15 9939 0 0 0 0 0 0 17418.2727272728 16482.5851666667 12707.7378947368 9656.26666666671 9743.75999999997 15406.0309333333 16783.3187586207 8797.71076923076 0 0 438.040999999999 0 0 0 19081.2872727274 33089.8699999999 28030.0799999999 33771.8203333334 16038.444 24681.5957142858 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M560T463 59.230636583656 4.39984125172051e-07 0.00216450216450216 1.61149325845726e-05 0.00565386624040257 1 1 1 1.96369430770161 Sc:Vv 0.31171189076479 0.238614523467579 up 12790 M560T463 559.962995697963 559.961289786031 559.964595424326 462.895 445.946 479.505 19 17 10594 313.956280876609 700.756727272726 425.374505996704 537.913112640381 687.613830566406 1186.8 20669.1784444445 8809.69088888894 18239.2042777778 14191.4278571429 16548.48 26123.4974117647 18883.226368421 12313.7538461539 283.182529449463 408.001904296875 767.84181818182 567.810733795166 0 769.056588565602 35621.256 51603.9596428571 36704.7989999999 50131.1999999999 29784.306 39714.5600000001 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M560T511 4.48801159695062 2.23613815140133e-05 0.00216450216450216 0.000209089266423316 0.00565386624040257 1 1 1 1.17928621537292 Sc:Vv 0.506353653861251 5.31892372020199e-08 up 12789 M560T511 559.916719334615 559.914755762175 559.920680633981 510.584 501.97 514.787 26 25 10836 5730.06973446117 7327.46174999999 4890.07527272727 3265.476 6935.35466666662 7306.56020000005 8133.29488888894 57088.3523199998 48320.1146363634 43566.9116666666 41135.2318181817 27098.9682173913 14338.76325 26510.1426666667 7868.20084615384 9858.80384615385 9264.15749999995 6092.22599999996 3406.56399999995 6853.33236363628 10589.4592857143 13775.45 19521.4774230769 11700.7274117647 28853.019826087 29046.3059642856 [1178][M]+ 90 5 71 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M561T165 5.73977517050857 3.93357494358755e-05 0.00216450216450216 0.000314967670933505 0.00565386624040257 1 1 1 1.29649882063073 Sc:Vv 0.194844910483704 0.167549794755448 up 12820 M561T165 561.321178287145 561.312947681544 561.325608109951 165.451 158.593 170.666 13 13 4784 2721.82591411046 1619.3792631579 4611.41324887957 1170.6812685453 3227.57528196062 2641.71367645264 12189.1376923077 9285.69436842105 11395.488 12847.5873684211 14325.1092307692 11964.4503793103 17536.38046875 12022.519137931 5148.93722052323 5306.59122314453 4649.40650000001 3935.83163226092 1430.79331572159 6288.37779651989 15172.3120434783 18630.9083461538 27301.0854545262 40837.205868421 14880.4035528274 17927.049407959 27 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 1-Oleoylglycerophosphocholine C03916
M561T194 22.8057850100586 0.000186170431950961 0.00216450216450216 0.000928640546647199 0.00565386624040257 1 1 1 1.59066891143885 Sc:Vv 0.123279492839065 1.07747671337383e-08 up 12813 M561T194 561.192803428753 561.19134858607 561.197057279096 193.6615 175.883 212.561 20 17 62497 19593.3769884611 9126.06008148193 18432.7881301077 9998.42472839355 10204.0946635585 3599.73352941177 202821.4244 176905.443064516 149225.972888889 167408.736516129 162685.505612903 156592.869428571 166170.223030303 121406.973878788 11881.6651851852 15183.3924581593 29029.9586296296 9348.13909090909 7712.86689147949 19712.4960540771 137500.192623138 131986.740375 348045.987238095 85581.7792307692 870503.711826923 335210.0975 [1182][M]+ [M+K]+ 522.222 76 14 118 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M561T31 11.4995385872237 0.00349468823563199 0.00216450216450216 0.0088359246422205 0.00565386624040257 1 1 1 1.65325378746296 Sc:Vv 0.101551624677494 0.0996422253377465 up 12814 M561T31 561.20517685157 561.195162518913 561.206989143057 30.9225 29.834 48.839 16 15 6097 0 2252.07784615384 75.9354286193848 101.139195182107 66.6355484008789 211.761824174361 5737.263 5702.01056756757 4080.21457142857 5580.64718181818 4786.46 5326.36969230769 5643.10281818182 5218.56966666666 549.259343624115 80.0759499289773 74.7394974448464 146.623180389404 98.3960037231445 116.781352650036 8035.07745454545 18132.7893333333 15846.3673529412 17320.078125 14667.2029411765 13459.6430769231 [M+Na]+ 538.216 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Morfamquat C11194
M561T318 6.48079618295789 0.00114930729718236 0.00216450216450216 0.00369797643485851 0.00565386624040257 1 1 1 1.277574258307 Sc:Vv 0.267884285806797 1.18447789295493e-08 up 12811 M561T318 561.156503379714 561.147406280027 561.161611861865 318.381 299.406 323.573 29 24 25901 16915.934117647 16726.6969411764 29160.8562051283 22073.9823529412 18331.2470625 22155.909375 37390.2479999999 42463.25904 36545.8826666666 39841.6739523809 54288.5626153846 61449.9569047618 29019.0395294119 31611.6918000001 16946.4374736842 31957.1442247474 87268.1588554382 8249.65735000001 16291.58032 10113.1488888889 99403.9967307694 106462.247894737 20420.5555555555 42848.03 27580.9133333334 102280.486222222 [1180][M]+ 25 6 33 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M561T333 4.94013305437924 0.000204954458167021 0.00216450216450216 0.000998197831263324 0.00565386624040257 1 1 1 1.20561061527357 Sc:Vv 0.122942002804093 0.123184309385355 up 12809 M561T333 561.072217408137 561.070781827415 561.073887741321 333.062 328.896 336.607 19 19 8856 4285.80555555555 4547.10800000001 6733.86133333332 1570.92624664307 2443.95095825195 5840.27888888889 10681.3770666667 15514.6994 13962.064 15042.0714285714 12493.31125 12181.4886470589 14187.2968421052 12373.767 4501.09124755859 3322.55933125814 5524.07142857143 2426.00756835938 1214.62548828125 3833.64517381456 25358.8421578947 27158.7317777778 25779.2430434782 15060.7032258064 40575.1210526317 29679.1989473683 [1173][M+2]+ 78 2 54 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cefoselis C11210
M561T38 13.5097892358679 0.000383504767458672 0.00216450216450216 0.00159157872608163 0.00565386624040257 1 1 1 1.5065458406478 Sc:Vv 0.155199677708195 0.11566005706824 up 12815 M561T38 561.231033262239 561.222510526621 561.236828880229 37.593 35.602 42.466 14 14 10844 3169.86468315125 1745.79001034007 2120.37757837205 1400.33427000046 2306.50508077521 2114.89384615385 9256.56685714286 7598.00909523809 9788.0696 8124.984 11391.8098899841 9919.88311111111 9970.7235 7224.89405 3515.93846153846 1229.05886077881 4938.60317001343 1535.99657392502 580.804000854492 3262.93913922991 17833.4724933451 7651.854 33808.26295 42793.1927419355 47945.8408695652 35830.9817419355 [M+H]+ 560.224 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Labriformidin C08870
M561T448 0.232571855967076 0.00194339703927031 0.00216450216450216 0.00557009239168723 0.00565386624040257 1 1 1 1.14494630981028 Sc:Vv 0.264141575116799 0.177622062130935 down 12816 M561T448 561.2387336862 561.234594080824 561.241982330169 447.9695 444.67 458.354 20 20 3612 19954.5885 10506.045 29842.6650588236 5771.73677142858 7030.1616 9190.72644444445 9472.14552631579 8091.34499999999 7524.92680000001 7237.96762499999 5178.863 6913.23249699519 4848.84827272726 10576.3492714286 5778.00825000001 4843.62088235294 4637.4917647059 7437.85417021277 4660.34178513747 9409.280875 4759.51600138346 5008.76290306678 5657.49582965557 3067.65925 5385.27552065642 5051.28770967742 [M+H]+ 560.231 153 1 33 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Labriformidin C08870
M561T459_1 22.3408213386746 0.000260027128506621 0.00216450216450216 0.00119047466894562 0.00565386624040257 1 1 1 1.70527459837845 Sc:Vv 0.489794580416381 0.011527729165471 up 12808 M561T459_1 560.963302622483 560.961567831732 560.96530665404 458.695 445.377 467.145 13 13 7075 470.257510230655 0 80.3702450706845 428.075637817383 394.393528529576 782.508740234375 1169.311 6820.15860000003 10805.2750769231 11528.16 9745.44999999999 17540.3709333333 15076.4116153846 9025.38 792.863451276507 555.225333765933 605.103485107422 664.406534830729 406.893002464658 185.289253928445 17531.3040000001 27458.0452307693 22683.1111111111 23690.2399999999 15483.3094117647 21261.2345 [1179][M]2+ 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M561T459_2 4.25513673339079 1.87439750349058e-05 0.00216450216450216 0.000186915109826453 0.00565386624040257 1 1 1 1.16299602908268 Sc:Vv 0.244661834146564 0.170514418809037 up 12824 M561T459_2 561.464061118679 561.460754824816 561.467470088296 458.695 446.566 465.205 13 13 3644 0 0 0 0 0 0 0 2442.8008 4401.91600000001 3808.33200000001 3535.77 5676.40437499999 4394.17058823531 3186.55462499999 0 0 0 0 0 0 6798.10333333336 14110.02 10507.52 13465.764 6651.6493846154 9877.02299999998 [1179][M+1]2+ 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M561T508 19.0660226897192 0.00027829856775685 0.00216450216450216 0.00124785189001262 0.00565386624040257 1 1 1 1.56650170363339 Sc:Vv 0.417646599956393 0.206239436172584 up 12823 M561T508 561.452058638322 561.449200568148 561.45886398761 507.615 501.847 511.595 14 14 4101 82.9081726074219 261.180363972982 0 0 0 0 5929.13004545454 11372.5464285714 8043.76818181821 8393.62258333334 5858.87615384613 5267.626 3686.43166666666 2876.22999999999 192.582218170166 41.1921909877232 211.116394042969 102.696228027344 146.269409179688 119.573236083984 9657.39999999999 16561.0652307692 6666.68545454543 10641.5895 5435.0385882353 7026.33624999997 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M561T510 5.31901823991168 0.00238247334821722 0.00216450216450216 0.00653083216483793 0.00565386624040257 1 1 1 1.28895730214974 Sc:Vv 0.328372463238671 2.42388947473848e-08 up 12807 M561T510 560.920480840354 560.917962117633 560.924938253423 510.45 503.785 514.375 15 15 2392 1677.19332207574 210.319029374556 594.991847826087 440.207027435303 1064.37965202332 2092.91606666667 3483.71764705885 11091.18135 10123.4488636363 8787.23187499995 8950.84105263156 7507.01199999998 4850.8321685791 7423.22542857141 1994.60928571428 3252.47999999999 2398.12588235293 2947.21000000001 894.101677389706 1942.52142857141 4027.72301528033 4322.62011909485 4126.3092222222 3321.67443033854 5470.55142857142 6198.41814814814 [1178][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M562T194 15.8787314779813 0.000406273939411802 0.00216450216450216 0.00165393445487 0.00565386624040257 1 1 1 1.46536697513529 Sc:Vv 0.136955043140431 0.0365803537665184 up 12831 M562T194 562.196090151492 562.193499293317 562.199236502169 193.981 186.813 199.289 18 17 20923 7807.72267405192 3871.64548123267 7782.28705246384 2766.35183333334 4324.02440287272 7695.50789572976 59330.2605 58795.7495166409 47828.8743529412 51887.7018529412 47731.474 49914.2888214286 50319.5025925926 34402.2356785714 4244.5 6279.41042654855 9053.1828 3020.9004 3327.65127563477 7982.31627891804 46884.4894848485 47407.1838444444 99749.5932727271 28924.1277692308 260592.497392157 103764.232421053 [1182][M+1]+ 76 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Premithramycin C12384
M562T31 7.28748308989586 0.000270817691842108 0.00216450216450216 0.00122417407712367 0.00565386624040257 1 1 1 1.22345724333867 Sc:Vv 0.373916579273697 8.00020079317753e-08 up 12835 M562T31 562.428001314376 562.423331265823 562.431525861627 31.432 29.834 34.235 18 18 8274 498.242029825846 3036.889 562.914083208357 1867.00714285714 1559.0869474411 1949.7048 2629.24054545454 1488.6366 1220.42895507812 1692.33016967773 1958.57714285714 850.441711153303 838.926477432251 1734.13714285714 7919.66769230769 3209.52 4270.545 7919.08 7451.40625 354.69118754069 3948.1134 12674.9755714286 16661.8731 14332.78 14708.967 9890.60290909091 [M+H-H20]+ 579.434 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M562T331 5.00474857771653 1.04393425360329e-05 0.00216450216450216 0.000127790933631792 0.00565386624040257 1 1 1 1.33202767352869 Sc:Vv 0.181799038192195 0.162054304086785 up 12825 M562T331 561.905655901773 561.899759776208 561.909964717447 331.1645 328.236 340.644 18 18 1818 860.665011935764 579.975402832031 1025.57467990451 440.604711914062 565.643025716146 497.887569851346 1446.94418181818 1299.19928571429 1893.77407142858 1417.10111111111 2060.42571428571 1725.22960465117 1390.73676923077 1416.14328571428 1184.50777777777 879.623333333343 465.920000000002 1150.89961412218 457.65625 923.400000000009 4515.29307692308 4130.28675 3833.25226666668 3063.32016 3996.09 3788.67133333334 178 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M562T332 4.50083442217336 0.000500026486422779 0.00216450216450216 0.0019477866204842 0.00565386624040257 1 1 1 1.1147586756253 Sc:Vv 0.27624445387333 0.274044252655445 up 12827 M562T332 562.074581817286 562.072339222196 562.077451247527 332.442 329.253 335.009 13 13 2450 1208.02581108941 714.14545395795 2734.05899227367 507.708028157552 1069.00011698405 2064.07364789177 4156.1065263158 4852.35472727273 4734.20005882354 5241.11904761905 1583.442 4626.07183333334 4232.97124999998 3481.80388888888 1084.40855497472 1247.58998377183 2040.67791029986 319.917254279642 368.774162741268 1726.99425551471 6531.31176923076 9798.67236842107 6965.92000000002 4064.67600000001 12297.1885714286 7383.01155555553 [1173][M+3]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M562T34 193.684439436607 4.361367956189e-05 0.00216450216450216 0.000334485342863105 0.00565386624040257 1 1 1 2.34001329223746 Sc:Vv 0.238087281249061 0.23233353698347 up 12833 M562T34 562.263400608169 562.262351978149 562.264472094955 34.429 32.254 55.952 17 14 138534 2318.53988030378 801.618748256138 1686.22866680748 1906.64122682459 60.2404083251953 1056.23562038646 53112.0956666667 35717.1666666667 77693.85 55160.7827272727 57778.0975 58251.7354375 49376.8892307692 71181.0753333334 2131.32944765091 1555.49597908469 1643.37505531311 641.05191118577 1729.73726160386 1554.68912124634 673965.91188 567406.805614035 243004.55328 120191.347916667 294912.521621622 375497.289565217 [1184][M]+ [M+Na]+ 539.274 [M+H]+ 561.256 34 12 221 TRUE FALSE 0 0 1 0 - - - - - - 1 10-deacetylbaccatin III 10-DEACETYLBACCATIN-III 1 10-Deacetylbaccatin C11700
M562T508_1 16.7784961288496 0.000900513907098834 0.00216450216450216 0.0030608100623767 0.00565386624040257 1 1 1 1.6634962096553 Sc:Vv 1.03093757578907 0.0722797815858147 up 12826 M562T508_1 561.952156675232 561.949049343283 561.955579464981 507.587 501.147 512.246 14 14 21872 84.3755689348493 246.555505371094 532.760925292969 0 95.0196729387556 385.779762268066 83517.2091000005 17704.5788125 16374.9885882353 12533.4796363636 10521.4893333333 19564.6776923076 30502.9092307692 1744.37758333333 1490.14230507299 523.469365737017 1153.93048858643 1257.38984680176 440.978158133371 608.333146528764 25132.217 17735.8782857143 6493.52444444445 15073.1396428571 4481.00629411764 6998.23699999999 [1183][M]2+ 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M563T211 4.71748404189622 0.000159041573192634 0.00216450216450216 0.000829938648924013 0.00565386624040257 1 1 1 1.03183294371618 Sc:Vv 0.247483315725867 0.12351474770437 up 12845 M563T211 563.150944432796 563.149418268135 563.153353316719 211.108 195.078 218.64 16 15 9911 5600.18646666665 6741.85245881257 8275.4071875 3539.05772949219 4101.40330969769 6365.10555085682 22374.99 19707.1624615385 23408.042625 22990.6806363636 19998.715 26103.0704 22502.5818730159 36965.4828260869 6925.04630215963 893.810647058824 8888.34355893342 5010.95754278274 2260.78794131072 9623.93173917134 21190.34928 49860.1671428571 62035.3736842107 45735.9575714286 27254.7276428571 72954.3257142857 [1185][M]+ [M+K]+ 524.188 152 8 34 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 8 Gambiriin;Gambiriin;Gambiriin;Gambiriin;Cleistanthin;2''-o-p-Coumaroylaloesin;dTDP-L-epivancosamine;dTDP-L-vancosamine C10228;C17775;C17776;C17777;C10548;C17781;C12321;C12322
M563T249 5.19311781118437 0.00178226359002681 0.00216450216450216 0.00518809222922751 0.00565386624040257 1 1 1 1.18681281145356 Sc:Vv 0.354434219974983 0.105807665335741 up 12847 M563T249 563.171760018215 563.165685366297 563.178526460331 248.6795 234.12 263.158 22 18 13782 10179.3073073167 9581.38253847758 9139.92831034483 14973.0944 12957.0846002752 12030.2347772772 11302.2452765957 21973.876826087 22165.3966153846 26137.02472 23908.0454545454 19515.4761904762 15200.9543478261 36036.3785416666 3437.07666666667 11012.717666626 12453.945 8540.50177001953 6114.56502394243 7749.47296142578 15671.6585454545 60408.0222222222 113685.0752 65567.964 103842.6995 73905.4516666666 [M+K]+ 524.209 94 10 193 TRUE TRUE 0 0 1 0 - - - - - - 1 deacetylisoipecoside DEACETYLISOIPECOSIDE 0 - -
M563T342 16.5293270094658 0.000137878880346601 0.00216450216450216 0.000752223664146169 0.00565386624040257 1 1 1 1.63296998218529 Sc:Vv 0.277393465600828 2.88596919965922e-08 up 12840 M563T342 562.911932166297 562.905539890647 562.914366538844 342.4685 327.546 345.892 16 16 9569 808.770958533654 1045.96425 502.134282038762 2805.56623809524 404.004671536959 433.032307692307 2868.91018181818 4294.81300000001 5360.52457142864 3679.93333333331 2848.57511711121 6179.98857142856 4559.93499999999 4835.24330769231 308.529065813337 705.335139683315 595.657836914062 619.103308541434 217.036682128906 561.966633387974 31866.2933333333 50937.2913793104 15669.7366530612 25093.6122105263 23261.89 32591.6800000001 171 2 22 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M564T212 3.88466749476294 0.000593555445478019 0.00865800865800866 0.00223140091566964 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.03576399965598 Sc:Vv 0.33073585027573 0.130596115819258 up 12858 M564T212 564.153952560391 564.151830032378 564.156252826244 211.639 209.034 218.64 13 13 4784 4838.15691493108 1893.88751220703 3805.78447265625 1600.11261251698 2064.6067497947 2050.73949686686 7684.31399999999 6616.22518518518 6352.90666666666 8226.89972222222 6733.887 7448.94181818182 7164.612 13983.9352941177 3323.75949223836 1488.48714169589 2938.72673797607 1831.75010681152 963.731964111328 4224.28761888587 6727.09666666666 16699.0565714286 22964.0052631579 19005.1767692308 29241.2742857143 22757.9206956522 [1185][M+1]+ 152 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M564T31 10.4089699593191 0.000386905804329003 0.00432900432900433 0.0016024291056628 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.44874149855059 Sc:Vv 0.286201021938203 0.139553564669424 up 12865 M564T31 564.445729232656 564.439865841334 564.450530801365 31.292 29.834 40.402 27 26 45112 1240.344 11589.6888888889 1365.58822222222 5887.61326923077 2331.81666666667 3679.1655 7866.795625 4479.02 5768.7795 4977.36666666667 4091.88859999999 3713.42028571428 3639.598 3673.56666666666 32913.9194347826 10785.0523428571 12298.7088888889 24875.5242857143 23803.08 2528.94333333333 12343.5859166667 49268.4601025641 89817.0888888889 54114.433 63950.8718918919 51684.471 1 3 316 TRUE FALSE 0 0 1 0 - - - - - - 1 3-hexaprenyl-4-hydroxybenzoate 3-HEXAPRENYL-4-HYDROXYBENZOATE 2 2-Hexaprenyl-6-methoxy-1,4-benzoquinone;3-Hexaprenyl-4-hydroxybenzoate C05803;C13425
M564T34 51.9708102090614 2.57653434312277e-06 0.00216450216450216 5.26114844968251e-05 0.00565386624040257 1 1 1 2.0890013916648 Sc:Vv 0.281504200505719 3.13412674029357e-08 up 12862 M564T34 564.270117471971 564.262292843957 564.274299444628 33.9985 31.654 40.587 14 13 10372 926.195873532977 112.554872989655 1097.04389953613 1021.34349110921 790.740483210637 1259.33541870117 5194.9875 7940.5792 8126.8496 5360.05909090909 7209.83666666667 10325.3776470588 6565.756 10721.0308636364 2387.51141032051 4610.63989130656 1016.75214538574 1353.71414909363 2177.61790466309 932.126932779948 55263.6322222222 51230.0085333333 26239.6425652174 10603.3514976501 25019.15 37403.7238095238 [1184][M+2]+ 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Taurolithocholate;Asukamycin C03642;C12099
M565T139 0.214307213555329 0.00197305025734139 0.00432900432900433 0.00563858820504685 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.16419921234966 Sc:Vv 0.678220217380331 0.14275031250235 down 12875 M565T139 565.136295525483 565.133209558706 565.137938925916 139.33 127.62 149.855 21 19 3068 16737.4401481481 6251.07392 28531.2463333333 17221.8907058824 12753.6769230769 6869.33899999999 24030.3005121951 19001.5907586207 7344.6664736842 4167.22750000001 5442.15587096774 12388.374 10270.622 2970.89548433744 3413.03636363636 12051.1011842105 4033.86092307692 7918.41198076923 5016.45185185185 3835.23936 3706.15194505261 1905.33273216986 2078.55309677124 3553.21324896043 2070.86450794765 5851.75934968171 13 1 30 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Inumakilactone C09114
M565T240 4.29724529704616 0.000172100691778118 0.00432900432900433 0.000879351513791973 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.04812636377509 Sc:Vv 0.123179997659473 1.23173767647136e-08 up 12879 M565T240 565.187931562211 565.185539252073 565.193861460219 239.939 227.884 242.412 15 15 9446 2995.61082352941 4906.25687599182 9324.5044222745 2799.9 4840.27808837891 3522.82829166666 20608.504 17054.7345454546 14689.3083157895 17912.5045 17453.1650526316 16941.5354545455 22010.7375862069 18682.9360198975 3311.33566429501 2493.53048934937 11602.743804878 4172.10666666667 1345.21988830566 4162.30120294744 17938.73875 40717.7093333333 50985.4523872707 40820.3221333334 35113.272389951 25895.8424258025 [M+Na]+ 542.198 65 2 60 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Deoxyloganin;8-Epideoxyloganin C11646;C11650
M565T296 0.125014695649114 0.00294489802939197 0.00216450216450216 0.00770430933056551 0.00565386624040257 1 1 1 1.16517738677597 Sc:Vv 0.168314617754985 0.170173705267517 down 12884 M565T296 565.23017621736 565.22410744431 565.232546932962 296.143 294.024 297.659 17 17 36958 111183.739105263 42987.8750000001 162780.513 15505.1711111111 47173.8592499999 30005.7391666667 18233.8699333332 10857.3444285715 12451.6746666666 12159.6844444444 11974.5230769231 15928.6998461539 14056.4454545456 13066.8185 4766.44725000001 1828.36733333333 5931.91424153646 3448.53033212515 1519.30844350962 9389.66785714289 11825.024080549 11097.0259137835 9224.32586466471 13041.9961111886 10827.1115559896 12853.9840494792 [M+Na]+ 542.247 53 2 52 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M565T341 12.9053122648633 3.80097522331857e-06 0.00216450216450216 6.75492946316178e-05 0.00565386624040257 1 1 1 1.56323986018341 Sc:Vv 0.219681692210261 0.220895182112108 up 12868 M565T341 564.909447542973 564.906887270471 564.917850870043 341.344 323.56 343.01 15 15 5126 1521.63833333333 633.122927347819 1105.40914285714 590.419820932242 375.791931152344 425.299638227983 1309.30305882353 2396.92626923076 2281.2115 2017.52027239118 1542.31361607143 2456.89000000001 1625.40820000001 1875.19090909092 367.413230202415 402.513483683268 2392.42499999999 361.436663309733 269.169334411621 501.090817769368 13915.275 24336.3006341463 5951.68111111105 11331.2962777778 9995.44214285717 14518.1626666667 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M565T350 12.6579170769463 0.00010177266584312 0.00216450216450216 0.000599169370214103 0.00565386624040257 1 1 1 1.42064667499672 Sc:Vv 0.0897011460532678 0.0316404828760802 up 12878 M565T350 565.187565671055 565.186590865747 565.190372941814 349.505 348.843 357.984 13 13 13328 2495.95084909292 3514.41389683315 5163.56295541617 2912.26670602652 2043.10136648325 2122.51423023365 39994.8501333333 43795.2768 42396.9071 43634.0651724138 41148.4805217392 45626.6509615384 48323.9666666666 49357.8682758621 4041.63565176505 3069.23777036314 4200.9156471535 4053.11172485352 2756.2792274212 5662.28333064488 106214.4192 83978.9066666666 16167.8231608073 71419.2067758621 21702.7783703704 55311.2927999999 [1190][M]+ 72 9 38 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 7 Pinocembrin;Cascaroside;Cascaroside;Aloinoside;Aloinoside;Deoxyloganin;8-Epideoxyloganin C09828;C16800;C16801;C17779;C17780;C11646;C11650
M565T41 7.17775734414493 9.62268933419318e-05 0.00216450216450216 0.000576331933276155 0.00565386624040257 1 1 1 1.29928149210331 Sc:Vv 0.15531709270065 0.130326079888204 up 12880 M565T41 565.203603711912 565.200327144353 565.211171636888 41.426 37.888 47.586 19 19 7159 3385.43987092518 1873.17218181818 3308.55699868636 1831.6853125 1787.9417963028 2187.62509445917 15366.0613333333 13072.2268571429 12642.5727272727 17632.9705882353 11877.1311111111 13648.9127272727 13666.6718181818 17217.704173913 2928.07666666667 3326.9685 4479.88503448276 2665.7890810533 953.947461446126 2847.24 38751.1150555556 45226.5914571429 9714.40166666667 20002.5282413793 24320.7465362549 17001.52 [1191][M]+ [M+2K-H]+ 488.279 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M565T447 7.11655369330046 4.23533683618052e-05 0.00216450216450216 0.00032976725286738 0.00565386624040257 1 1 1 1.44275692484937 Sc:Vv 0.224147767507821 0.130792826625672 up 12873 M565T447 565.099725996339 565.093744680333 565.102172089166 447.401 438.396 464.229 15 14 4101 582.788696289062 425.180995396205 1717.82524108887 1134.39008037861 1393.06605747768 726.881866455078 5340.14573684209 4140.29630769231 6711.20320000001 5205.69050000001 5062.79925000001 3637.766 3545.73083333333 5547.58119512195 1295.82138061523 465.525817871094 1137.4228515625 1129.08497837612 840.723681640625 1022.95008967473 8745.12450000002 11914.0118750001 8135.34012500002 7182.266 7140.00000000003 10739.4480447761 [M+CH3CN+Na]+ 501.075 [M+CH3CN+H]+ 523.057 28 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M566T247 7.24372701249759 0.00760224886708811 0.025974025974026 0.0166071423133324 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.18726745219658 Sc:Vv 0.177842739897384 0.0148689552320044 up 12905 M566T247 566.307482299304 566.303640733509 566.313155879411 247.201 243.11 257.794 20 19 4786 3261.14175497519 2812.02138622387 4627.56299421522 1295.45208333333 4048.509074818 1360.645 13208.29453125 16292.6834 18503.072 21159.4132702703 20073.14575 16065.9024324324 14071.3790909091 14611.3776296296 4103.31870769231 4108.85128506747 5320.7142857143 5335.42142833363 1948.26430164684 4482.036 44995.3085714287 37319.5448888888 2285.395 21970.6725 8836.27057894737 15375.6579545455 94 1 121 TRUE FALSE 1 score{0.8211}adduct{(M-H+2Na)+}name{1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine}labid{n02653} 0 1 1 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine HMDB02815 Lipids and lipid-like molecules C04230 3542-29-8 16081932 0 - - 2 Dihydropicromycin;Antimycin C15755;C11339
M566T259 4.13596919352844 4.84803791567982e-05 0.00216450216450216 0.000358723196781263 0.00565386624040257 1 1 1 1.12419904650492 Sc:Vv 0.129976930665401 0.111380807080741 up 12904 M566T259 566.23583989013 566.233151188471 566.245297129267 259.124 256.491 273.714 15 15 3696 3038.54387488732 2857.08998743693 3933.46799999999 5003.69537607829 5012.79530069102 4480.47160061923 11484.1795 16155.712 12253.2425555555 13994.9606896552 13676.5596956522 12308.5565217391 13000.0082962963 10223.18444 4018.92584546407 3700.93260789954 5474.10953156844 3869.29723288796 4789.74895974864 1903.13601493835 31539.7457941177 32500.7947317073 16981.4342608696 12614.8408695653 14591.8415294118 13397.1185714285 [M+K]+ 527.272 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M566T262 0.162084623819091 7.03427325418705e-05 0.00216450216450216 0.000460164957665409 0.00565386624040257 1 1 1 1.37207266304318 Sc:Vv 0.427739031002425 0.274170367232434 down 12908 M566T262 566.390277170472 566.38241417353 566.39523188465 262.2485 255.677 265.183 14 14 1869 3357.585 5075.22992857143 6490.41750000001 4781.73218750002 5222.27379999998 4986.15125000002 3666.572 2789.71169637044 4594.54585714284 2983.53953333333 2394.57272727274 950.730000000001 2034.81825000002 1713.00417654855 2149.61697823661 3083.4051185021 4253.64324951172 2946.96871948242 2061.39399999999 4798.67142857144 1408.32425362723 426.382801600865 467.70185546875 843.699284480168 1118.81853637695 1090.6640625 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Manzamine C19898
M566T349 5.55349718531689 0.000370029861251496 0.00216450216450216 0.0015507456627225 0.00565386624040257 1 1 1 1.24042097012309 Sc:Vv 0.126513199079708 0.0885689846487234 up 12900 M566T349 566.190603946511 566.188012682937 566.19193652149 349.02 348.272 357.374 13 13 4784 2861.46029408773 3615.69550499549 5303.18675994873 1657.89306131999 2930.49211547852 1829.87985992432 15836.0827441861 14539.7557241379 16022.03968 15362.9003448275 12603.3225 13545.747826087 14170.2646153846 10184.221 3836.67553710937 3935.88172851563 3471.64543212891 3889.8660007053 2208.7333385761 4713.84606445313 32208.154 27488.28 6173.92333333334 20976.2877192983 8452.6674206543 20932.2642857143 [1190][M+1]+ 72 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Phosphoramidon;Destomysin;Hygromycin;Puerarin C00563;C01688;C01925;C17057
M566T41 20.0116539757626 1.15076271864432e-05 0.00216450216450216 0.000136661790738397 0.00565386624040257 1 1 1 1.7614693626841 Sc:Vv 0.314348923429931 1.14921571392252e-08 up 12902 M566T41 566.206646291958 566.201351226254 566.209364564041 41.492 39.36 43.93 13 13 3016 1398.6842956543 421.347857425087 1848.42 1285.37896474202 1654.02623004913 1017.64094470796 6614.16206896552 3836.19733333333 3867.8096 5377.734 7796.88827586207 6085.34909090909 2856.53 5137.50588235294 1403.94762039185 3008.07959469882 2320.26401814547 353.041518818248 480.995864868164 1438.71713083441 14714.2838888889 20689.7119411765 4039.2566 4438.73025 11845.0131914139 15466.5184476752 [1191][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 trans-zeatin-O-glucoside-7-N-glucoside CPD-4622 1 6''-O-Carbamoylkanamycin C20699
M566T93 0.131008981703764 0.00951812816577615 0.0151515151515152 0.0199651441293542 0.0286669397548059 0.916666666666667 0.707638888888889 1 1.55283301612369 Sc:Vv 0.645037083592538 0.217007897541714 down 12894 M566T93 565.896451635164 565.895131856765 565.899226197704 93.4495 78.933 105.503 30 18 1544 10024.9626842105 2309.17453227324 26219.1031707317 9954.29343076923 9042.80817391304 1118.55317479914 5610.54533333333 7223.69327777777 11619.3479393939 5507.00171428572 9823.22325714286 20742.8619146341 22285.1232352941 4301.23545 11507.5065 18315.0411111111 4755.65688888889 5935.67191304348 24182.1185 3334.24583333333 108.124915758769 69.4038848876953 7200.19774436951 69.5025990804037 96.4279174804688 814.532281283675 88 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M567T351 15.4086031593747 3.4257637768307e-08 0.00216450216450216 3.59613435037487e-06 0.00565386624040257 1 1 1 1.52405966486471 Sc:Vv 0.129540011982318 0.0991102128063646 up 12919 M567T351 567.20319284887 567.20093966037 567.204081617873 350.815 345.462 353.397 14 14 17429 4809.77998930832 3371.77276611328 7033.85508570178 4365.64006726495 2687.54844665527 5525.95538228353 89918.7114893616 80727.8239999999 90180.2214545455 81179.8384615383 94918.3259655172 70358.988 98825.9201 101871.32125 5915.41603334488 3078.99090969947 7883.67293701172 4453.1708984375 2893.27337265015 7393.7453125 100621.963888889 93780.5115789472 87908.0252631579 129968.543571429 67023.5955555556 159338.497212766 [1190][M+2]+ 72 12 43 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Satratoxin C20017
M567T40 33.1361630475831 3.2796947719714e-06 0.00216450216450216 6.16949942945083e-05 0.00565386624040257 1 1 1 1.79473294715358 Sc:Vv 0.105111223993623 0.0410084410747077 up 12920 M567T40 567.220397945911 567.217679542352 567.226569270043 39.8295 34.946 44.66 20 20 31050 3119.04475 2483.25 5490.95073866844 2560.4553125 1049.20765321905 3308.51230769231 58295.31776 50210.6524166667 43970.2249090909 38760.2771111111 46581.6 47627.137 46985.3824 48771.0071428571 2833.53 5391.06842105263 9800.306625 1143.69159428279 1305.666015625 4075.58888888889 220337.872325581 182439.6976875 127124.385955811 32372.6660625 77634.5666428571 165594.240101042 [M+3Na-2H]+ 500.274 10 3 119 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M567T479 5.39412340481821 0.000550031849873195 0.00216450216450216 0.00209958586329843 0.00565386624040257 1 1 1 1.08966672043844 Sc:Vv 0.379484976728908 3.03634026166895e-09 up 12914 M567T479 566.95513129839 566.952716868766 566.95672748568 478.761 473.575 495.464 27 23 6580 5178.17571428571 2821.24931452825 1330.093375 7543.15288235293 6184.14142857142 7527.64333333332 25872.4546875 39556.4879032258 45421.490625 44768.5935 42609.6520645162 57665.8373333334 72599.49125 20716.1954347826 6804.80705882352 2320.75700431034 2723.91046142578 6719.86920000001 4401.57795999999 5642.70260869565 70113.9678947368 51115.5071875 29849.4870740741 21151.99632 25010.2906896551 22461.1828571428 [M+H-2H2O]+ 601.963 120 7 131 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M567T498 0.035527096600532 3.24875937347403e-05 0.00216450216450216 0.000275522637941249 0.00565386624040257 1 1 1 1.77927294841518 Sc:Vv 0.350404915834788 0.1309013908835 down 12924 M567T498 567.311677938661 567.308855698067 567.315317065641 498.1635 491.34 500.34 18 18 1881 14688.6397741935 5749.58 3115.77321428571 15877.3895 4167.84860869565 11762.8752941176 3243.84494117647 5430.16242424242 5685.47892857142 6632.92756 4446.00221052631 3567.59788513184 3205.74016881872 7784.31149999999 5008.58042424243 6549.85599999999 8976.54529729729 8497.3189032258 4516.32658064517 8375.74612499998 615.177780677532 477.740232270339 61.9377399313039 450.724093119303 626.299648942619 691.326560572574 82 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M568T312 0.185654897605463 0.000148347436859363 0.00216450216450216 0.000789194938984401 0.00565386624040257 1 1 1 1.4061446272775 Sc:Vv 0.316256807768962 0.0154567833917631 down 12931 M568T312 568.132792368315 568.129921126378 568.143571071241 312.455 306.496 322.164 21 21 14200 49047.2449285715 39219.04 51086.0306250001 28386.8952631579 41457.7967999998 39995.4210526314 28209.8911111111 30578.7044444445 22854.8357368421 14196.72 15710.4478947369 19689.4004210527 15392.292 12830.5273469388 14095.7781176471 16585.9896774193 13901.445625 17780.305480957 17558.5235294118 24486.6079354838 15064.740837546 8721.01491891891 4546.76534016927 3691.68799999999 3239.19363636363 8802.87231445312 [M+NH4]+ 550.102 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M568T351 8.68411143743426 1.04547445736973e-07 0.00216450216450216 7.02379611159768e-06 0.00565386624040257 1 1 1 1.35449081510576 Sc:Vv 0.0755530209681548 0.0738836148840305 up 12933 M568T351 568.206135928965 568.204700625693 568.20861336615 350.88 345.462 352.867 14 14 4784 1972.81756401062 1996.36623606962 3860.28958129883 2071.2735748291 2370.28795646899 2700.2558297822 26459.2169230769 30016.5541428571 27331.0082571428 30657.16 27066.5665384615 28508.9933773585 25241.541923077 29821.7612903226 4993.72003728693 3051.45492553711 4465.56955788352 2608.46911621094 1099.96252172134 4632.84741950758 40952.3172413792 22049.0481250001 24318.12375 23740.03125 20270.0452631579 43537.1236842105 [1190][M+3]+ 72 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M568T40 25.4888828610272 7.72583183579823e-08 0.00216450216450216 5.78778737440124e-06 0.00565386624040257 1 1 1 1.72619024766428 Sc:Vv 0.15183666897506 0.141133081700932 up 12934 M568T40 568.225088228436 568.220459709504 568.231678488345 39.6805 34.357 43.344 14 14 12623 1556.951 674.808834499783 2640.91276342219 1299.99285745621 1056.28793678284 1468.3771144322 20518.0801428571 21936.5580769231 21538.6824324324 18767.2072727273 15816.6277777778 18757.1508389986 13140.03625 18555.4593181818 1937.60000686646 1696.877 2973.05295007879 445.748612358457 346.56766204834 1368.78740397367 64341.421875 60604.4932692308 47237.0827778903 20331.4202608696 30421.2666666667 36456.9038 [M+K]+ 529.26 [M+Na]+ 545.234 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 dihydrozeatin-9-N-glucoside-O-glucoside CPD-4621 0 - -
M568T477_2 16.307462475078 0.000596367562540407 0.00216450216450216 0.00223937829217105 0.00565386624040257 1 1 1 1.57893451204958 Sc:Vv 0.847529984580857 0.190865343212929 up 12938 M568T477_2 568.494009238452 568.492181605854 568.498173205547 476.9325 473.575 479.605 14 14 3677 0 70.1670801499311 75.1526237936581 123.861995921415 0 196.753791360294 2003.30884615386 3181.87919999999 5626.00047058825 2688.81176470589 3853.78583333332 9127.15950000002 14212.6865517241 1081.98372463768 191.43635559082 0 214.162099202474 202.023717543658 0 125.51223594264 21956.1391111111 27590.7619166666 5451.82647058823 7087.65033333332 2871.60285714285 8063.95736363636 [1196][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M568T478 7.31061756347949 0.000628166859058621 0.00216450216450216 0.00232203923100085 0.00565386624040257 1 1 1 1.26812527020451 Sc:Vv 0.350174908780236 0.127876775935225 up 12926 M568T478 567.956224813904 567.952507782214 567.959414600089 478.323 472.306 497.991 21 19 4461 2207.09190673828 960.640071428573 690.95272727273 3452.27875 3366.99215087891 5225.06073913043 43829.7912676057 21982.631625 24577.8231666667 25046.112 23155.05 26733.164347826 21323.2434285713 10953.44332 3224.89789757362 1123.26666666667 646.201111111111 2420.08194117647 1324.91092484086 2195.86122952975 21104.0723793104 26177.5837308444 15625.5795 13028.6862474524 11118.6931034483 13398.75 [M+H-2H2O]+ 602.961 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 ppGpp;guanosine tetraphosphate GUANOSINE-5DP-3DP;GUANOSINE_TETRAPHOSPHATE 1 Guanosine C01228
M569T307 0.0925057106946178 0.000122827456991187 0.00216450216450216 0.000687004001829396 0.00565386624040257 1 1 1 1.62214708854691 Sc:Vv 0.497228714528962 0.0777465968464314 down 12943 M569T307 569.101794642968 569.09848038672 569.108362517679 306.7715 303.584 318.342 24 23 44747 84811.5 161084.921052632 116881.007684211 110643.352105263 79894.1605 97719.18 64060.9425263159 53096.2558695652 29056.3466666666 29407.8244444444 23000.3276363636 23725.4655 23268.93375 14766.2320014106 31844.9406 11625.2470952381 58458.26966 50502.7226666667 13874.2818181818 41671.6224000001 18509.8124457465 15038.5144 10458.7352667914 12597.1844444444 2136.84545454546 16429.1619333333 [1199][M]+ [M+K]+ 530.137 35 4 195 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M569T359 5.70967647038842 0.00234712222088283 0.00216450216450216 0.00646104330389123 0.00565386624040257 1 1 1 1.24158882058495 Sc:Vv 0.248136814997086 6.78546642102792e-08 up 12951 M569T359 569.21827108337 569.210544727939 569.220783002871 359.234 350.765 361.505 15 14 9491 9264.88590087891 983.664000000003 11490.5094299316 4988.25366210938 7900.59368896484 9929.93426513672 29699.8270555556 16574.1932206587 14863.2255882353 18097.2538301887 24355.4074528302 21749.479968254 14881.5835714285 18675.0912173913 3662.21739130435 5233.85214960007 6062.05206298828 6198.67822126909 919.121666666669 8182.0375046503 45995.5199999998 57409.0524736843 15232.3103565034 16509.0101428572 17827.2307128906 25639.25 12 3 31 TRUE FALSE 0 0 1 0 - - - - - - 2 gossypol-6,6'-dimethyl ether;hygromycin-B CPD-9527;HYGROMYCIN-B 1 Uscharidin C08883
M569T398 0.212048144137779 0.000204700417173541 0.00216450216450216 0.000998156841725698 0.00565386624040257 1 1 1 1.30032559799194 Sc:Vv 0.134101131333188 0.133453081797013 down 12944 M569T398 569.127162836171 569.122737940205 569.130598589554 398.4955 395.283 402.188 22 22 5810 41824.821935484 31379.1227272727 44560.6062068965 17381.2400952381 30152.9617666667 25460 16835.35340625 15650.6217 16513.8633333334 14004.7250869565 10685.0057272727 13971.3972972973 16478.2413333333 13228.2164444445 14462.5827272727 12426.3282352941 19071.2415 22693.9367710843 12160.2096923077 19783.8975 14564.0042346191 12275.0168920898 7733.07637376052 6756.79047619046 8240.99828536422 2999.52833333334 [1200][M]+ [M+K]+ 530.163 18 1 23 TRUE FALSE 0 0 1 0 - - - - - - 1 afrormosin-7-O-glucoside-6''-O-malonate CPD-10081 0 - -
M569T41 5.58834902303843 2.17483519497868e-05 0.00216450216450216 0.000205269337253434 0.00565386624040257 1 1 1 1.28530945608216 Sc:Vv 0.228143110936366 0.0638725860062509 up 12952 M569T41 569.232183745172 569.225613828603 569.237640838393 40.83 38.452 48.286 17 17 4575 3334.75530769231 2555.44188903809 3281.83342622951 2004.88147619048 2893.2364830604 4042.20637420128 11034.1777777778 9035.96835 10994.8773157895 11514.5626470588 11379.5539615385 8900.8251 10692.8424918033 16532.8349767442 2923.94766189113 2150.38512696891 3605.96153846154 2441.34100026098 2617.09929996067 2648.58146325473 31067.7515 46337.7732631579 28870.036 18189.80955 21693.49015625 21883.8413888889 [M+H-H20]+ 586.239 10 1 39 TRUE TRUE 0 0 1 0 - - - - - - 1 baccatin III BACCATIN-III 1 Baccatin C11900
M570T308 0.265898043281622 1.59248544946144e-05 0.00216450216450216 0.000168674337201065 0.00565386624040257 1 1 1 1.18143215531942 Sc:Vv 0.327905759288422 0.261242645818307 down 12959 M570T308 570.104351483946 570.095148986185 570.10768602481 307.512 298.6 318.097 17 16 10057 23476.8651249999 38877.6988235293 26409.0255000001 27025.8505263158 20282.1440555556 22293.8333333334 18102.84705 21406.3283529412 9582.78499999996 11978.3931101923 8758.37815909092 9537.67346938775 13997.3676412831 11147.4248259171 15410.4552001953 12023.9536576705 14322.5515757576 10440.5684166667 8283.16127232143 10862.2261428571 12446.4984408292 7872.2488490566 6402.32209639116 16043.3774468085 7066.26349142323 9666.80222486413 [1199][M+1]+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M570T313 0.0457286608489017 5.33319010817075e-11 0.00216450216450216 1.12266358456562e-07 0.00565386624040257 1 1 1 1.87988404843177 Sc:Vv 0.633565638534568 0.269087563283689 down 12963 M570T313 570.165424380535 570.15751949995 570.168240404383 312.913 310.244 318.211 25 25 39199 139224.36 66158.6149500001 79452.1768421055 103513.527 90638.7969473685 74008.5953750001 25268.6115999999 15321.312 34984.1559473683 39907.3129000001 48019.1370000001 51848.4740540541 64218.182368421 112982.727 51649.3421052632 34662.7264705882 30346.314 43520.6115 108895.259529412 72191.2705555555 13540.1042857143 13837.728 8530.40799999998 12968.7759318182 11137.5750057823 13518.6333333334 [1202][M]+ 36 7 240 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Phaseolotoxin C08440
M570T35 3.81178201718222 0.000964907047808364 0.00432900432900433 0.00322184975561105 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.02825142815478 Sc:Vv 0.160141968082683 0.149886575929495 up 12967 M570T35 570.45653301698 570.453595004735 570.459319301556 35.209 33.454 38.179 26 26 44159 3207.81666666666 14204.5714285714 4293.7965 7720.31353846153 8908.48 8090.85728571429 16111.4323333333 10792.92 12731.3634 10133.9615384615 11807.4466666667 9553.50488888889 12797.8219310345 11327.55 47646.3 77213.3557894737 16303.95 21752.64 23933.1714285714 7651.53714285714 19354.8259322034 30022.3616 52720.5511 41172.8165384615 40112.5937142857 49924.7325 [1203][M]+ [M+NH4]+ 552.421 34 3 103 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M570T373 7.79844025675515 0.0048730824615881 0.00865800865800866 0.01153430298417 0.0176845392272772 0.944444444444444 0.75 1 1.14642823595225 Sc:Vv 0.161861423617567 0.137116804104146 up 12961 M570T373 570.121294888858 570.118157991015 570.124661146008 372.641 370.109 378.854 13 13 13328 3214.69116210938 2806.37286207411 2145.07691327263 1462.05016136169 2002.58428057502 2537.53944905599 8492.38399999999 10143.0972105263 11190.5123684211 10498.2388333333 11882.6166666667 7750.91444444446 9302.56799999998 7800.88416666668 1578.19946289062 1017.47671508789 775.567921357996 1173.01219267004 913.632279245477 2097.25496292114 10307.9754655172 3441.18177526137 28666.8299999999 14510.4352380952 42654.4747368422 23845.9553333334 [M+Na]+ 547.134 3 2 26 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M570T418 4.75851883541585 0.00116133687800196 0.00216450216450216 0.00372445108419778 0.00565386624040257 1 1 1 1.15922997635456 Sc:Vv 0.174069231624571 5.66326690925273e-09 up 12960 M570T418 570.12054012688 570.114053297489 570.1235702853 418.309 407.678 431.399 19 16 8727 8512.67368421051 2446.50948418511 4296.45288085938 1208.17118181818 1467.34660847982 1216.59268697103 11139.6876842105 10161.8629411764 11344.8894736843 12044.76 10810.24 9863.7623529412 15790.65975 13402.9288888889 2268.89522298177 2489.659375 2689.10985717773 1369.66047040154 805.809697469076 2476.13781917796 25045.9596111111 22216.4247058824 31399.1700000001 29831.641 46300.4447368422 36752.7159999999 [M+K]+ 531.158 14 1 31 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M571T158 10.0469559475556 6.74834201391902e-06 0.00216450216450216 9.71116977449767e-05 0.00565386624040257 1 1 1 1.50829535194966 Sc:Vv 0.4257378140517 7.70530896815305e-09 up 12984 M571T158 571.250134758149 571.245586981516 571.25495131156 158.484 148.608 165.482 18 18 21598 14763.3807916667 10257.2572855949 6363.94725 6043.64357142857 8608.47646197151 7771.52671428571 36179.031724138 44687.9435714286 44063.5996956521 44758.0897826087 55103.0803513514 42795.164125 38590.3270869565 99095.8334328358 6352.1873 4527.65818181818 16338.4047199118 7798.56485892631 3992.16357053559 14789.3109566825 102586.517157418 142011.73504 54006.7981818182 203737.1585625 94872.876942857 98717.16 [1205][M]+ [M+K]+ 532.287 125 7 60 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 8,12-Diethyl-3-vinylbacteriochlorophyllide;Archangelolide;Triamcinolone C21427;C09296;C08185
M571T277 0.066299414470103 0.00235358557069831 0.00216450216450216 0.00647275767785708 0.00565386624040257 1 1 1 1.62694260063613 Sc:Vv 0.449525628672183 4.6342054618612e-08 down 12978 M571T277 571.197750132342 571.191354065175 571.202251398068 276.507 262.071 277.737 19 16 19242 5941.53331211635 62793.1478823528 75674.261764706 41343.9337500001 16825.6478 5189.03220912388 17890.3793529412 8887.28507692306 6353.50742499999 12056.351 10652.6108333333 4627.87500000001 7904.67749999998 5473.3573333333 2877.61333333332 3241.65564618792 6122.01027272726 6384.74400000002 2134.62921612079 9522.900625 6264.19440133231 5819.64478628976 1078.16992865668 5980.82096557617 192.891325109145 3544.29130935669 [M+Na]+ 548.209 45 3 82 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M571T313 0.154059419529008 4.47629085057969e-05 0.00216450216450216 0.000340412364361354 0.00565386624040257 1 1 1 1.39173386374327 Sc:Vv 0.433060279894969 0.0178365437462846 down 12976 M571T313 571.167981577639 571.16008067362 571.174275147793 312.962 300.532 321.254 28 24 16207 67349.2893818181 33332.4332777778 59459.5108679245 54674.6166470588 48225.6868421053 37427.0767058823 19154.87484 21189.69175 22813.18925 23527.6105454546 30074.7428571428 26936.6955555556 25795.7908 55200.6272631579 29356.0740877193 30018.1269824561 18211.6854375 25437.1596818183 55273.3282051282 31498.9956 3810.8246666667 5750.29878260871 11749.9757142857 17909.2401123047 11908.75075 17007.3046340942 [1202][M+1]+ 36 2 60 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M571T35 4.37975976329768 0.00311531146855751 0.00432900432900433 0.00806578219243133 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.04007129697692 Sc:Vv 0.067843409254382 0.0579015295683702 up 12990 M571T35 571.460108737526 571.455602589125 571.465277033827 34.906 32.972 38.179 19 19 16250 1130.46946389335 5813.38500000001 1845.84902524948 3019.84417397635 4936.61 3906.517375 4951.3940625 4506.23 4431.68485714286 3957.72 4534.53 4484.58375 3935.74957142857 4054.67 18032.95 28830.1 5087.07142857143 6567.7880859375 8285.22163636364 2822.688 7392.18235015869 12871.0484647751 35913.1175789474 12383.1364917755 13114.88 30462.84 [1203][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M571T459 20.036546958395 1.38829310985579e-05 0.00216450216450216 0.000154608986809707 0.00565386624040257 1 1 1 1.63115734472986 Sc:Vv 0.675645132587994 4.71774983748874e-08 up 12970 M571T459 570.948041916952 570.943081839782 570.9511571028 459.039 445.377 465.865 13 13 3944 206.041480170356 228.579666137695 92.1027185776654 831.925598144531 238.760782877604 327.541969299316 487.468125000001 4153.2604 4511.42892307693 5211.07200000002 5663.62363636366 9870.18030769232 14952.52275 6292.79999999998 618.374816894531 710.240763346354 691.435615539551 417.177190444049 478.523970540365 351.568298339844 6800.67666666669 15141.323076923 14112.954 12571.39125 9816.99720000001 15123.2871428571 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M571T502 0.162990276093295 0.000243356313556678 0.00216450216450216 0.00113447271153285 0.00565386624040257 1 1 1 1.12448821319303 Sc:Vv 0.202399259420672 0.0384199150998948 down 12986 M571T502 571.30626238437 571.304013520767 571.31169548125 501.8375 500.284 506.304 18 18 1610 1242.77333333334 2836.32631578947 5797.15563636365 1961.13406910616 1262.489375 1745.32611465454 4393.87086792453 4167.24450000002 4562.3157894737 4438.4912 3880.8 2937.44705882352 2789.88018750001 5039.71636363637 4857.34950000001 4963.92435 7190.56608695653 2802.24793939394 3714.27221052632 5063.37333333334 868.520660400391 545.720384385851 360.544532775879 175.922985839844 696.991358439128 576.510186513265 [M+K]+ 532.346 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M572T158 7.14670909736461 0.000985471736080761 0.00216450216450216 0.00327386018680461 0.00565386624040257 1 1 1 1.26337609749054 Sc:Vv 0.189371303157249 0.186376215476122 up 13001 M572T158 572.253644729441 572.251062828943 572.258554130897 158.287 143.312 167.936 15 14 6151 5361.62518534941 4618.89604140773 5527.66932169596 3934.57959594727 4212.40242396763 3437.02733333334 13838.4 23259.6885194805 15869.2551785714 17950.5434482759 14523.307 19037.9168571429 14841.9225 20249.3646190476 5668.99802163931 3778.93701284903 8231.62330676663 4371.9524929649 1105.63440856934 7646.04402108028 11992.2371764706 49607.3350714286 32880.7741935484 89115.0238656717 46134.4034666667 40626.53668 [1205][M+1]+ 125 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Fluphenazine;Lappaol C07955;C17686
M572T313 0.222998222323039 4.48223465549618e-08 0.00216450216450216 4.2498091003765e-06 0.00565386624040257 1 1 1 1.29877806813089 Sc:Vv 0.403060815447852 0.290344227753151 down 12997 M572T313 572.166895809408 572.158254362973 572.171198630093 312.792 300.532 315.926 21 18 8544 36517.6335789473 17261.9109473684 33171.6769767442 27397.6986111111 27859.6789473684 29574.4492307692 11102.8989473684 10549.6934653834 13542.2567687988 15819.0787894737 23861.47995 14211.5744444445 18174.7743157894 29393.6477368422 16814.0108888889 10489.76 13946.1929963764 13736.0095714286 26588.465 13552.32 14336.6877505654 12142.8654683431 8071.6975402832 15175.148824056 12148.8392 13540.5010504472 [1202][M+2]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cyclochlorotine C19379
M572T42_1 3.22606333233311 0.00293655342589407 0.00216450216450216 0.00768761047166258 0.00565386624040257 1 1 1 1.07795782822757 Sc:Vv 0.279803390429903 0.25674034283158 up 13000 M572T42_1 572.252852255191 572.249810017173 572.259696860482 41.836 40.402 46.185 15 15 3732 3619.95180943807 3433.47846385411 832.65 2814.71969437599 3010.43180338542 4969.01416778564 3534.4990625 5790.07283333333 6966.47781818182 5408 3685.01 5739.46266666667 4405.15066666667 7458.065 3632.68215982538 3486.7160132913 4187.09967851639 1936.45769568051 2834.25489997864 3094.20902297076 11868.78 18954.7288 13211.8268235294 19901.5783783784 12551.2704285714 18078.608 [1204][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Fluphenazine;Lappaol C07955;C17686
M573T154 7.45913939691228 0.00683869585844589 0.00432900432900433 0.0152096157432725 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.11872125981188 Sc:Vv 0.386716041515448 0.0163834862738852 up 13019 M573T154 573.261110908194 573.253673477299 573.266399910181 154.335 143.141 163.975 15 14 9372 5611.25654296875 1194.78954545454 4045.60471167931 3259.65529411765 4122.03296724955 11740.7953928571 12708.36 18486.9440574646 22740.5965098505 8493.98166666666 7698.59999999999 22552.9649225871 19147.73061787 12345.206125 8125.40926315789 4795.43161111111 11395.7565917969 4894.13936272983 1184.47865988991 7691.70677142857 30188.5494731556 20052.6571428571 22078.8421154022 159393.300507042 41856.1454545455 8884.19999999998 117 1 22 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Manumycin C12111
M573T30 195.718284586088 1.26515796921757e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 2.38037343049262 Sc:Vv 0.187314429432284 0.184970991665284 up 13020 M573T30 573.278876257358 573.277746570936 573.289366471968 29.968 28.674 56.023 21 16 25956 141.454782485962 149.703797120314 228.053597842946 266.124253590902 123.136904171535 642.084671020508 18615.4906666667 13501.1413076923 23437.5536470588 16539.9866666667 17527.6107692308 17977.83 13446.38 17960.9 2781.462 507.788101673126 318.54010925293 647.264203548431 170.931000900269 3028.02923076923 56361.1857 87335.1245 54314.4609 66078.1472222222 58705.1242105263 63246.5621052632 [1208][M]+ [M+H]+ 572.271 1 2 27 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Cucurbitacin;Divaricoside;Divostroside;Neriifolin;Integerrenine C08799;C08863;C08864;C08876;C10005
M573T313_3 0.0710682847258193 1.20217703564563e-05 0.00216450216450216 0.000139802130643775 0.00565386624040257 1 1 1 1.68940827391626 Sc:Vv 0.261109243564167 0.220790057394276 down 13018 M573T313_3 573.250475560304 573.242757320838 573.252036878838 313.351 295.403 321.599 28 23 109436 200962.947931034 99946.5026842106 565086.930000001 172649.282 144566.154352941 145125.504444444 108200.47125 81325.512 145364.368020763 78424.3870799999 81312.2385000001 72439.5334736843 81983.9996428572 85302.3076923077 29307.0789000001 73643.4627894735 74603.0617241381 38616.2275757576 15052.1603076923 63074.7869500001 24585.3118000001 20906.0267857143 30066.9470492276 13408.2744230769 27511.0283660889 7336.85624999999 [1207][M]+ 36 12 423 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Helveticoside;Corotoxigenin-3-O-alpha-L-rhamnopyranoside C08869;C17525
M573T43 6.94966795691663 5.66301062390194e-05 0.00216450216450216 0.000397492632269941 0.00565386624040257 1 1 1 1.26906602828082 Sc:Vv 0.158880609241638 7.9191205940393e-07 up 13014 M573T43 573.192039150598 573.190024016815 573.195613926884 43.086 40.922 57.808 17 16 5831 1995.42040205002 844.611111111111 1350.03771950217 1840.95813155174 1282.79337336222 1873.21714285714 13154.0726470588 9754.35770588235 8698.8705882353 8637.47242105263 8520.82941176471 9816.9946875 8937.13235294118 11414.587368421 3067.3964229383 712.431417128619 7826.31954813004 1902.9127592199 761.498728752136 2687.54862527286 21160.9810526316 27861.4248421053 10414.3433333333 8581.63744444445 9303.49764705882 11309.0157894737 [M+Na]+ 550.2 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Eucommin C10560
M573T455 11.390271709637 0.00252454026314085 0.00216450216450216 0.00684683272750796 0.00565386624040257 1 1 1 1.40241130805708 Sc:Vv 0.386065746692837 0.289622379001542 up 13011 M573T455 573.140668476606 573.135719833706 573.143433676146 455.12 453.842 467.773 15 13 26173 1722.05710144043 1950.23974609375 1218.13333333333 1382.77402072483 1522.82752380371 1141.96210075827 8147.92000000001 3176.41275000002 4170.49722222223 3848.01818181819 2991.72281249999 3826.25823529413 3318.18000000001 5878.97454545456 1889.81921065481 1743.90810479058 1513.97563091077 1324.32061598036 758.511195132607 2181.56987915039 20067.0177272727 24622.1451428571 28872.8402781767 82649.9398735894 5964.05700000001 9442.40000000003 29 1 211 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Dalpanin C10416
M573T508 14.4900216252769 0.00147529264638597 0.00216450216450216 0.0044715173095024 0.00565386624040257 1 1 1 1.6796464881423 Sc:Vv 0.357576130590093 0.269963149982285 up 13022 M573T508 573.433068679202 573.429755997053 573.439205367334 507.5335 501.847 511.595 14 14 3076 0 101.265316233915 0 219.730407714844 114.55078125 0 6480.99333333336 9700.62800000003 7189.28228571427 6037.60499999996 6277.31300000001 4082.76539999998 5900.92559999999 2143.4375 128.674774169922 370.001699594351 208.205270620493 0 0 356.221692537007 11294.1994736842 14841.5626190476 7299.86125000005 8586.55974418607 5086.88700000002 5986.25866666664 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M574T30 39.2300517769544 0.000127611250208058 0.00216450216450216 0.000708047224583127 0.00565386624040257 1 1 1 2.00536135881769 Sc:Vv 0.198610252773417 0.196200620191478 up 13034 M574T30 574.281472380556 574.276128860031 574.284150971857 29.89 28.261 48.966 17 14 7860 187.202259063721 0 203.70129776001 197.299487774189 622.179504394531 104.932500985953 8607.865 7973.52733333333 7081.64483333333 4858.05 7003.52 7010.58 4638.1484 7548.852 730.165687561035 1201.32286658654 242.868424048791 505.589049119216 253.270229180654 95.2353291144738 18520.23575 33202.8013333333 22452.1042777778 26477.3457 24118.53 23203.9588 [1208][M+1]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Z-Gly-Pro-Leu-Gly-Pro;Ingenol C03183;C09113
M574T313_2 0.214053555321139 0.00508144815089359 0.00865800865800866 0.0119127788454748 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.30755516880575 Sc:Vv 0.151358007150155 0.124685968045417 down 13033 M574T313_2 574.253201952009 574.248161939185 574.256858916806 313.0305 296.737 321.599 26 23 32291 63121.3615384616 27685.5242222222 163275.319285714 56082.1415 62409.8769696969 38594.8084705883 25243.06428 22386.4798947368 18538.205 19668.9452631579 26409.1425 16934.1794117647 18988.3418421052 21179.2044444445 6474.48022222222 16698.3605555555 12442.9001052632 2502.82799999999 4204.22227272727 18364.15485 6224.61428571427 6361.98599999999 10633.1962172564 75096.3232727051 13387.5566609701 3029.18105263157 [1207][M+1]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 15-demethoxyaclacinomycin T CPD-15542 2 11-Hydroxyiridodial;8-epi-11-Hydroxyiridodial C11666;C11667
M574T430 0.273952160359045 0.000246840123949769 0.00216450216450216 0.00114593318198158 0.00565386624040257 1 1 1 1.11215936966353 Sc:Vv 0.484597833059173 1.32883852196827e-07 down 13035 M574T430 574.327842731256 574.317454262519 574.332176378264 429.9365 411.045 430.942 20 19 3043 5600.155 3639.06366666667 7280.19166666667 7020.98222222222 7963.65 4156.60176740374 15045.8232045455 6565.81944444444 5112.62666666667 6836.42199999999 4539.29411764705 4570.32800000001 8868.01252173915 4739.25381818185 5843.56716666665 15054.0188 5945.31199999999 8049.0688 8645.23290566037 7694.24616000001 5143.55075683594 5782.68601266961 5167.12177734375 4953.93021606445 6656.109375 5181.70257568359 56 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M574T466 25.5286849507339 1.46880635617927e-05 0.00216450216450216 0.000160490300460963 0.00565386624040257 1 1 1 1.70293102402702 Sc:Vv 0.572592552115533 0.0742622769047901 up 13029 M574T466 574.100151818672 574.096997192741 574.102885133726 465.745 449.561 473.451 18 15 8389 1860.59158325195 2012.66500000001 1194.26574972401 733.6551646357 1609.11171291185 523.246903852983 3857.14215384613 37868.0685714286 34011.2907619047 30911.4257142858 26283.907125 21194.3793103449 11087.608 9023.51999999999 1829.19360351562 1089.97062011719 2341.42606608073 1378.92775217692 538.999328613281 2330.33942667643 8565.1747826087 16825.0523636364 16011.2605714286 51887.1956538462 6756.3235 12105.3284210526 64 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 GDP-3,6-dideoxy-D-galactose;GDP-beta-L-colitose;11-O-Demethylpradimicinone C05136;C20613;C06778
M574T477 5.61758119563633 5.96509790442369e-05 0.00216450216450216 0.00041060688561071 0.00565386624040257 1 1 1 1.12309758035153 Sc:Vv 0.424029622196383 0.0644640728660808 up 13028 M574T477 574.001106160306 573.996811746852 574.006245718983 476.946 465.865 480.667 14 14 1250 1671.32152210582 358.486996605283 838.486410958426 1345.12277360396 1484.01448567708 1107.79035295759 5319.164 3557.76818181818 2222.6755 5195.62333333333 4798.03185483871 5344.38508533296 4157.97778571428 737.630909090909 353.446199999999 309.728079090948 776.538345336914 697.104991566051 314.773570667614 1024.08238949983 7152.98333333333 3922.50293333335 2495.04766666667 2452.479 2425.995 3031.32288888888 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M575T161 5.82635564923017 1.55350057518879e-05 0.00216450216450216 0.000165890156789234 0.00565386624040257 1 1 1 1.18141151100664 Sc:Vv 0.126202544819266 0.0148398309103127 up 13047 M575T161 575.208367006014 575.206294346282 575.21009902216 161.325 138.75 178.905 37 24 18587 35741.4896521739 12522.3123668324 20391.456375 10530.33865 18585.2270769231 19965.0980731707 144105.629142857 137075.123612903 121191.71584 128017.387806452 126276.5601 124849.158833333 126370.844814815 168602.166071429 24530.7784864865 4926.60476190477 51366.8719230769 9599.77760000001 8095.63767956149 23235.8055 218730.850357143 132423.424448276 137892.500387097 194092.816794872 154659.225684211 171533.037413793 [1209][M]+ [M+3Na-2H]+ 508.251 33 14 94 TRUE FALSE 0 0 1 0 - - - - - - 1 dalcochinin-8'-O-β-glucoside CPD-9677 1 Clocapramine C12937
M575T311 5.36608601501971 0.000253699478849936 0.00216450216450216 0.0011678718766009 0.00565386624040257 1 1 1 1.10235462840806 Sc:Vv 0.41325656370738 0.180158460904006 up 13043 M575T311 575.142912992836 575.138950296939 575.149432327902 311.061 304.266 322.346 14 14 42414 27087.9074532645 9424.70084999999 9363.42000000001 7134.70714285711 14148.9262225811 13705.6400944636 76468.6771904763 96820.7231578948 47962.9285714286 45154.4057142857 29505.9844444445 57039.5740000001 52693.7173333334 26688.8483886719 16194.6496582031 14807.9774736677 18253.8092607771 2382.44280000002 9123.17980957031 19477.5262887137 157959.17155 83083.246488131 163050.273947368 57169.8889160156 82737.7508125002 28042.5672607422 [M+NH4]+ 557.106 38 4 188 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M575T344 36.6308385435377 1.21823908638753e-06 0.00216450216450216 3.22586417537347e-05 0.00565386624040257 1 1 1 1.87198714088235 Sc:Vv 0.390259946433973 4.96070388717337e-08 up 13040 M575T344 574.910925459863 574.907923930378 574.915527081115 343.605 326.246 350.234 14 14 6835 539.711669921875 798.218555555551 509.153137207031 1081.0977006392 699.928240458171 499.045887340199 1558.57760000001 2826.45733333333 3300.88 1620.00966666667 1830.573 3699.20720880682 1773.168 3818.56554098361 813.27390230619 881.954279119318 530.498185591264 168.843178885324 334.229569868608 133.749755859375 20087.4188888888 34570.6832222222 5599.99999999997 30044.1523529412 19863.3179411765 22992.3105882353 [M+2K-H]+ 497.991 [M+K]+ 535.946 4 1 35 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M576T162 4.69826097748107 0.000604030468880666 0.00216450216450216 0.00226237216394711 0.00565386624040257 1 1 1 1.05009115259943 Sc:Vv 0.240408913681077 1.21799912176532e-08 up 13060 M576T162 576.211733475032 576.209045188796 576.215197115862 161.9605 147.548 179.139 28 21 6835 13473.888 3043.10888888889 5817.75743931362 2343.5992 5571.68672222222 7024.90177574158 81174.2784492753 47246.7984827586 43982.1898518518 48917.6306571429 48414.5185185185 40039.7942608696 65961.8192580645 58851.6463888889 7861.85188888889 4981.60427152194 50254.2512222222 5902.53928602064 3264.2976155599 5285.925 79993.2465517241 39828.8837727272 28131.1466666667 112463.950776316 50943.0015151515 55583.9145357142 [1209][M+1]+ 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Zafirlukast C07206
M576T459 100.651657776674 0.000132517418492698 0.00216450216450216 0.00072872183780105 0.00565386624040257 1 1 1 2.20569510635486 Sc:Vv 0.594763858439986 8.25667451195093e-08 up 13054 M576T459 575.940109908689 575.938650106161 575.943394367093 458.695 447.157 466.478 13 13 22971 0 0 0 67.6339111328125 122.457641601562 76.2114353179932 0 20920.3077222222 15567.3187058824 9884.41846153848 10271.48 5890.55999999997 3591.92075862069 3592.00499999999 64.4394836425781 0 0 31.7777925379136 27.407133214614 0 70309.9000000003 75030.7897500003 21663.2705882353 53162.8799999999 8570.30750000002 18460.2615 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M577T162 12.1420811734048 9.57691266325232e-05 0.00216450216450216 0.000575054965178026 0.00565386624040257 1 1 1 1.48498886670067 Sc:Vv 0.225782255666986 0.184355563334835 up 13078 M577T162 577.187178803474 577.182611280925 577.193179255265 161.6085 153.961 174.133 28 22 40248 17767.9726551724 9949.1436 18079.322368421 12082.3491935484 15205.0477192982 8139.89093749998 131433.154717949 123511.809861111 101579.062 102772.0370625 168965.46683871 102931.670666667 103130.424818182 82867.8599999999 16642.5800952381 10632.7381818182 46716.1097142857 13339.4113508772 8948.83232206457 55697.6817222222 438941.139666667 297995.167857143 76554.6722412109 113792.837294118 78981.48000362 108397.943301731 33 10 114 TRUE FALSE 0 0 1 0 - - - - - - 3 5'-demethoxy-6-methoxypodophyllotoxin 7-glucoside;podophyllotoxin 7-glucoside;6-O-methyl-N-deacetylisoipecoside CPD-16748;CPD-16746;CPD-14812 1 Osthenol-7-O-beta-D-gentiobioside C17476
M577T195_2 29.5928689404854 0.00419552253007935 0.00216450216450216 0.0102486512333561 0.00565386624040257 1 1 1 1.6482498154263 Sc:Vv 0.359149545643289 1.63087780315789e-08 up 13074 M577T195_2 577.166487791082 577.165487133641 577.167836678815 194.621 191.857 198.568 13 13 76597 13477.766685692 10897.8130068779 14009.3641542134 8001.08516323951 10817.2865147744 12322.8920171401 33201.2306363636 85654.6320967742 97008.7087058825 105441.291483871 113618.227129032 91821.5722666666 63339.0846428572 135242.593875 25626.6460520426 21448.4035176244 28480.3571661587 15437.9905056953 10562.4357971191 42767.581234636 26179.5683333333 110142.526666667 720980.153962264 46161.7892631579 678027.819538461 562817.736 76 12 77 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 6 dTDP-D-desosamine;dTDP-L-megosamine;dTDP-D-angolosamine;dTDP-beta-L-rhodosamine;dTDP-beta-L-evernosamine;dTDP-4-ethylamino-3-O-methyl-2,4-dideoxy-L-threo-pentopyranose C11911;C11919;C18031;C18643;C20765;C21356
M577T206 28.7140159210167 0.000619896439416428 0.00216450216450216 0.00229994682391338 0.00565386624040257 1 1 1 1.5842916830479 Sc:Vv 0.364338083394404 1.56781806938186e-08 up 13076 M577T206 577.187762739575 577.186223114452 577.188921276582 206.393 204.567 213.231 13 13 62610 5092.93721923828 3446.43158721924 5665.41800897772 3703.99517631531 3536.45923723493 4352.28565470378 178807.38048 113586.426666667 74182.8654545453 82068.1875000001 80033.4187391304 80423.2999999999 89966.0416666667 61468.0780000001 5244.45352239194 2835.18744619269 5534.09751475941 2751.51180158343 2107.49457949684 8018.64676566746 418227.266608696 273415.217526316 46814.7085714285 103307.37826087 23500.5390909091 213872.584014893 118 12 308 TRUE FALSE 0 0 1 0 - - - - - - 3 5'-demethoxy-6-methoxypodophyllotoxin 7-glucoside;podophyllotoxin 7-glucoside;6-O-methyl-N-deacetylisoipecoside CPD-16748;CPD-16746;CPD-14812 1 Osthenol-7-O-beta-D-gentiobioside C17476
M577T240 10.9810755506359 0.00180899917100046 0.00216450216450216 0.00524918959909638 0.00565386624040257 1 1 1 1.2576026696393 Sc:Vv 0.448596614802454 0.0661154018489853 up 13079 M577T240 577.223678828833 577.220522330638 577.226595914343 240.0825 223.896 259.987 20 16 30010 6728.94432861328 5659.0678323599 9816.91525878906 3187.80479166667 5962.73669964334 7821.74833615621 12010.7055 51200.7271923076 58052.0191739131 66108.3506956521 62373.9875 51574.4818181818 41839.4072727273 96625.2191666667 4885.6279375 5018.12097514759 6669.39578101749 4133.12296572599 858.771142857144 5635.98361206055 115335.131444445 199878.924130435 17414.9430444336 71410.9718636364 30042.81045 133370.167692308 65 9 195 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M577T31 22.4081072182329 0.00025146000403957 0.00216450216450216 0.00115937853627185 0.00565386624040257 1 1 1 1.80829640625936 Sc:Vv 0.534063781522324 0.251981229811434 up 13077 M577T31 577.179810704497 577.175146454175 577.184472514188 31.082 29.254 49.056 16 15 15775 0 140.073358535767 0 0 182.665928927335 243.146255493164 901.864 6686.32742857142 6564.04666666667 8276.0425 7599.89 5238.51888888889 5835.41842857143 13637.4493333333 1528.861 249.930945078532 4407.95896153846 283.291391690572 0 1778.9152173913 4212.53542857142 36329.9456470588 40867.9921789169 41746.4041176471 45472.79625 36264.825 [M+K]+ 538.216 [M+Na]+ 554.187 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Morfamquat C11194
M578T162 7.13249719109649 0.000227722645415184 0.00216450216450216 0.0010795706218332 0.00565386624040257 1 1 1 1.23631588205452 Sc:Vv 0.233881213454386 0.236669749886723 up 13088 M578T162 578.190790660309 578.185948507667 578.193032686656 161.677 154.994 174.707 19 16 11278 9376.74993896484 8075.17006351637 10308.3185879689 1802.8092 6168.18642 10489.1756795247 64837.8912 54735.465 31574.9517931034 35073.8495 60198.2875254237 56744.8128333333 60785.0516307692 46006.7847142857 12171.3040037413 4634.456 3439.09866666666 7450.37733694223 2091.8756498857 21625.9483859649 127408.651846154 152223.067307692 43018.6676768427 49555.1404444444 43231.1620330811 55333.6320612981 [1209][M+3]+ 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tiapamil C13765
M578T195 0.236346442135976 0.00550801330027209 0.00216450216450216 0.0127250368188837 0.00565386624040257 1 1 1 1.14692305399306 Sc:Vv 0.316628577563228 0.276239949007351 down 13083 M578T195 577.511932887795 577.505713329902 577.517585531341 195.1785 170.387 214.509 36 26 10477 42530.6469375001 7806.24338095238 16973.0357894737 9703.26 13908.8566111111 10904.445 6431.93636842105 9364.51104081632 9644.44858928572 3720.81599999999 9061.409328125 8361.171 5368.02538461539 5020.20868965517 6142.90811111112 9220.33193103447 3390.28357142856 3112.74247058823 8522.70094999999 3312.23013333334 6995.43069767441 3715.928 7727.48388888888 1109.4828 4953.63716129032 1169.41183333333 [1212][M+1]+ 76 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M578T205 18.800674194935 1.90199831547719e-05 0.00216450216450216 0.000188214085204133 0.00565386624040257 1 1 1 1.66084735551101 Sc:Vv 0.17081643296573 1.50973909511852e-08 up 13089 M578T205 578.190907602582 578.189028105259 578.192337652048 205.1795 191.15 213.279 18 18 23522 2739.72456521739 3542.64561538461 4148.04387207031 2667.13310343424 2887.42850963886 3124.64878110532 37627.448 28563.3932 31077.5921944444 34812.6437735849 29223.670125 29823.1597297297 36443.2398139535 19937.5868 8761.36536585367 7144.09011666667 3424.21002666767 4719.00571428572 2464.42 3969.61552756173 120058.199043478 77013.5075000001 101296.865464309 33827.1544 163912.596445257 52947.3794509804 40 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M578T239 9.65832336843777 0.00427002502510446 0.00216450216450216 0.010393930480363 0.00565386624040257 1 1 1 1.27801853406446 Sc:Vv 0.428573044753902 0.0479929558163001 up 13091 M578T239 578.228057595518 578.226386875186 578.239107077527 239.219 221.873 245.36 16 15 7518 4094.61984385615 2006.315 3797.19130434783 2914.34262084961 4210.62080688477 354.380000000001 4082.73133333333 15498.3722608696 16534.8695652174 19279.15128125 21258.9744583333 17614.2181818182 12339.7194285714 28210.6421666667 2294.38797433036 1558.70517959595 2678.18185424805 2420.89174692254 679.431546020508 2132.66730291193 34720.0153846154 53758.3462173912 4043.76 20881.1064258152 7072.65433601711 51018.0924705882 124 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M578T313_1 0.162521603267574 0.00313988976801194 0.00216450216450216 0.00810087425993336 0.00565386624040257 1 1 1 1.49948962872229 Sc:Vv 0.463750703455999 5.77540910569363e-08 down 13085 M578T313_1 577.638851942257 577.632705978431 577.644378065001 312.929 311.146 315.926 17 17 5016 16700.5847499999 10805.1017647058 7796.78849999999 9843.33999999996 14603.0031875 10426.9940869565 10562.6441111111 11054.4293333333 7563.54400000003 5160.47423529412 3850.74190909092 6312.16833333334 5969.49447195871 1848.57214120718 4602.04835294117 3967.38892540565 6108.48149999998 4871.11475000002 10145.1546470588 7719.70954545453 3520.06275353065 1700.04511202299 483.825448843149 3526.58818171575 317.009568434495 3410.38514273507 [1213][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M578T38 120.069572348313 8.68045601166787e-08 0.00216450216450216 6.07476912673686e-06 0.00565386624040257 1 1 1 2.22060151280703 Sc:Vv 0.123934966337737 2.29005966885849e-09 up 13092 M578T38 578.258444110428 578.256965741317 578.259818687496 38.0705 36.514 41.255 14 14 72576 881.630879452354 434.992677576402 903.272216433571 1170.43812227249 2015.25674565633 1365.90615603798 50322.6681904762 51620.3015 54370.0416666667 56234.67436 53834.7826086957 45069.22035 63718.3785714286 62025.6056666667 1632.67523749669 2124.77143745422 1763.8317779541 2081.06865005493 1910.90898742676 1526.38361358643 226783.32631579 168167.090368421 261503.109744681 233510.367315789 320044.056 273352.872272727 [1214][M]+ [M+NH4]+ 560.224 8 12 348 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Labriformidin C08870
M578T489 7.24459734840871 1.04280597713768e-05 0.00216450216450216 0.000127790933631792 0.00565386624040257 1 1 1 1.34365632314466 Sc:Vv 0.218000056825997 0.0855471049233759 up 13087 M578T489 578.154759646646 578.152808098577 578.158548443062 489.261 483.047 505.157 15 15 3647 865.017944335938 736.001234788161 599.798583984375 356.372563680013 964.466999999995 1107.8176574707 4851.42585106383 3108.38653846154 3641.3495 3120.87214285715 4036.15555555556 3072.63999999999 2746.41 4677.11999999999 466.494781494141 624.848257211538 349.528686523438 247.743347167969 255.976970966046 815.085158128005 9370.732 5798.67507692307 5281.19714285712 4638.85722222223 7493.84999999998 8447.48727272724 [M+NH4]+ 560.12 183 1 43 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M579T185 9.339361961356 7.22061445789594e-05 0.00216450216450216 0.000469020796582777 0.00565386624040257 1 1 1 1.54399065883793 Sc:Vv 0.501558164805719 0.246626361768983 up 13099 M579T185 579.182334197408 579.177347618109 579.18366901076 185.2995 166.039 213.241 40 26 101907 172130.901428571 42596.2044444444 135659.798933333 79137.4200000001 97261.3956923078 271806.199933333 42981.3612727273 217936.873346154 270327.571043478 398839.92347619 327879.1092 322823.448654546 131796.333142857 167541.795555555 105425.732173913 89464.3372000001 82466.9791875 116148.362758621 33743.9 110120.8 267037.105416667 835450.504641509 763356.439999999 253111.666842105 513522.068181818 538591.681173912 [1216][M]+ [M+K]+ 540.219 129 24 136 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M579T192 0.167132606352655 0.0211197933324308 0.0411255411255411 0.0390294577506113 0.0676525796856005 0.861111111111111 0.666666666666667 1 1.05849089770635 Sc:Vv 0.288631454498135 0.0748784744508086 down 13093 M579T192 578.518513358411 578.510978503838 578.521729964073 192.4725 184.804 209.487 14 13 3378 20264.2875 2163.81176470588 7775.14263157895 1271.559625 2217.39272727273 2037.26204347826 1018.37066666667 1325.31958007812 1905.93645368304 1215.25400743986 1316.03766666667 902.540999999999 813.8 1476.17684791202 1858.40616567511 3109.43625925926 872.417570415296 1222.13 2488.28941176471 1067.91079872533 2063.02478027344 857.748663651316 2481.12032595548 360.610246446398 974.872443062919 380.885854721069 [1212][M+2]+ 76 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M579T38 26.4793760605418 6.55419296374628e-07 0.00216450216450216 2.11116840204836e-05 0.00565386624040257 1 1 1 1.80568966883239 Sc:Vv 0.115894619889187 8.22857903978454e-09 up 13102 M579T38 579.260934336121 579.256810206421 579.262860147509 38.016 28.393 45.211 16 16 26172 2498.55326949226 653.100382328033 2228.62128970498 2105.51068265815 1456.51305030374 1456.86048698425 22146.6443478261 21318.7916666667 19913.2447142857 21707.3214285714 21153.0947368421 17816.3145 25825.5751363636 23784.3115714286 3472.72371706755 452.605 2781.72414285714 1848.41934284411 2972.81095324065 2455.97278454429 78003.5536842106 61381.5399473684 84387.1434545454 78076.2952941176 101641.932 100691.8425 [1214][M+1]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 C-132-carboxypyropheophorbide a CPD-14963 1 C-13(2)-Carboxypyropheophorbide C18063
M579T41 4.71896891607837 1.80620285584166e-05 0.00216450216450216 0.00018290720909673 0.00565386624040257 1 1 1 1.04451054596053 Sc:Vv 0.10564675693729 0.0618802323768498 up 13101 M579T41 579.21886969645 579.21462280973 579.221703095133 41.45 39.008 61.359 27 22 19701 4002.29454545455 3144.1159 6142.52083333333 3832.99809551239 3339.57692307692 6634.06088113785 26670.24752 26469.3053333333 20595.8970714286 24887.655 21645.36 26423.2759130435 28060.8 26912.6482857143 8297.952 2292.0736784935 11715.2277272727 2783.59514285715 954.256296157837 7655.64 46486.6292 55314.4171764706 26068.3533333333 21464.511875 19168.8403636364 30684.13284 [1218][M]+ [M+Na]+ 556.226 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 8-Ethyl-12-methyl-3-vinylbacteriochlorophyllide C18157
M579T459 173.682581756769 1.0175445522096e-08 0.00216450216450216 2.02767310175056e-06 0.00565386624040257 1 1 1 2.30066435370335 Sc:Vv 0.254214791500874 1.88104302332259e-08 up 13094 M579T459 578.937204245262 578.934700361266 578.940430942196 458.695 446.566 471.867 13 13 6295 87.8978474934896 133.541831970215 281.440673828125 92.913501739502 93.0849812825521 119.555969238281 0 9680.35235294117 9608.14178571429 7252.70980000001 6832.64000000001 9236.34186666667 5509.62246428572 4250.88461538462 187.235448500689 223.478344726563 0 0 156.697868795956 53.8620354147518 16643.6756666667 28097.1125 14893.7066666666 23483.4270588235 9195.6270769231 17353.8745454546 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M580T41 5.01321555544371 1.56779938756439e-05 0.00216450216450216 0.000166749378685712 0.00565386624040257 1 1 1 1.13041557484061 Sc:Vv 0.0934289912031548 0.0734161668233922 up 13109 M580T41 580.222761716851 580.214530397514 580.226035037641 41.408 38.428 68.143 27 22 5259 1988.04125 1084.23071993314 2581.29 1837.82666666667 1752.72 2945.53333333333 10558.8665263158 10777.5287179487 8452.50265384615 8692.35714285714 10100.4235294118 8167.2696 9046.15729166666 9094.15 3022.18428571429 1024.0136551857 4500.16 863.02373456955 609.451687812805 2819.73818181818 18969.5909444444 23962.0963636364 9844.74666666667 9082.610625 9030.83568 12118.8822916667 [1218][M+1]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M580T446 4.11228672700343 0.00557682262449104 0.025974025974026 0.0128486583570725 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.01903395564911 Sc:Vv 0.110665877226241 0.0345525740704232 up 13110 M580T446 580.220267185268 580.218448206297 580.224156715402 446.24 438.976 450.879 16 16 3759 2403.53184051514 2310.2923248291 3765.02714122425 2068.248046875 2676.81407674154 1356.26191791735 7830.10714285713 7511.508 6335.08329411765 6704.63999999998 5882.87276470588 5683.64156250002 5969.25822727273 7119.9754516129 1477.46545454546 2802.28531686883 2688.15024966285 1693.73213195801 1079.34285714286 2150.23874383224 14459.9659090909 10024.74 23007.8933333334 3298.84210526315 18788.7476666667 18744.2875238095 [M+Na]+ 557.231 28 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M581T297 0.00727905477516424 3.80849861216699e-06 0.00216450216450216 6.75492946316178e-05 0.00565386624040257 1 1 1 2.26949570807784 Sc:Vv 0.248304455814963 4.17595889948205e-09 down 13120 M581T297 581.204429130291 581.202965419716 581.209743228277 296.688 294.582 299.357 23 23 569315 1855799.45533333 677115.047368421 2583476.6055 231060.102631579 817179.999999998 616172.421052632 570807.613157895 371681.730000001 314805.275157894 316648.052157894 315867.829578948 317744.07036842 329218.901333333 257682.375684211 69250.0215 22413.7698333333 33853.2024375 34415.023125 15509.0172173913 116553.446842106 7644.70099999998 8140.46923828125 10594.5069628264 16282.236 10944.990097849 5882.050125 [1221][M]+ [M+K]+ 542.247 53 18 516 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M581T33 4.09011644736468 0.00395411836761104 0.0151515151515152 0.009753079468813 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.06812840951209 Sc:Vv 0.298267851141517 0.298229034424478 up 13126 M581T33 581.443585540903 581.44023978794 581.448948120366 32.678 31.338 35.229 21 21 6126 536.641090909091 2720.40666666666 475.308 2145.11076923077 1297.97538461538 2034.80453846154 1672.212 1549.01295428806 1380.2732034163 1180.97538757324 2267.82 720.185952186584 1714.07445780436 1614.014 6814.20614285715 3188.9214 3440.19428571429 4032.20923076923 3972.77272727273 1354.72985714286 2818.277 7808.09925 12226.6276363636 10044.089375 8549.49333333333 8696.29842857143 [1219][M+1]+ 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 all-trans phytofluene;15,9'-di-cis-phytofluene CPD-7408;CPD-13171 2 all-trans-Phytofluene;15,9'-dicis-Phytofluene C05414;C19765
M581T412 0.0779664330077373 1.81255110386802e-05 0.00216450216450216 0.000183234422426279 0.00565386624040257 1 1 1 1.71264304563721 Sc:Vv 0.107922788938495 0.104207071327563 down 13124 M581T412 581.300976494201 581.298202976267 581.305008597323 411.618 410.248 414.187 20 20 7120 26001.6847826087 22357.008 29808.3659999999 24143.9953333333 21352.3152941176 11400.345 14365.985 13293.0222272727 11484.8981818181 10777.661625 13871.6217391304 12021.1155555555 10464.4457142857 12544.3145454546 5948.83944444446 8922.23999999998 13569.2356190476 4820.34473684211 3323.78662500001 11323.0433703704 2858.12534693668 1184.77584838867 2540.09560835989 726.120923913043 3214.81446597451 2669.90885202508 111 1 39 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M581T437 9.63369255061072 0.00210901190614769 0.00216450216450216 0.00595657570976542 0.00565386624040257 1 1 1 1.31340806723048 Sc:Vv 0.202053516303093 0.11660930966224 up 13125 M581T437 581.363761367421 581.361036605859 581.366991762386 436.653 429.895 439.685 13 13 8004 0 64.0834106445313 0 197.346496582031 0 0 4086.6850909091 3754.66760808771 4507.692 4920.51135714286 5790.68399999999 5247.17325000004 6733.51500000001 4528.32187499998 0 0 204.965515136719 130.438706831499 0 124.312927246094 7748.87811764703 14227.0081578947 2870.699 21904.8435 3967.97187500001 8838.46031250003 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Convallasaponin;Tokoronin C08893;C08916
M581T447 21.9083711638999 0.000138185114054295 0.00216450216450216 0.000752663515622594 0.00565386624040257 1 1 1 1.84399432798604 Sc:Vv 0.255917424651347 0.0842137132092686 up 13116 M581T447 581.073043617021 581.059954797553 581.074534168538 447.4765 432.219 448.478 14 14 8202 745.591716766357 902.541381835938 104.001213522518 387.894548688616 1222.50375 945.484390258789 6035.44423255813 4489.51200000001 5276.42343750003 7329.33000000001 6891.93987096774 5062.5364074707 4250.27922566732 8280.95342307691 1077.12119954427 1023.36105782645 592.500966389974 676.102831159319 502.122000000002 1861.12804085868 13562.2 32819.2533333333 9155.50352941178 21690.2931875 13345.5751538461 17332.8111111111 153 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M582T297 0.0147704438837797 4.45685213831003e-05 0.00216450216450216 0.000339238413353229 0.00565386624040257 1 1 1 2.04372423784359 Sc:Vv 0.190905500361954 0.0246077020122571 down 13137 M582T297 582.207973148038 582.204691537667 582.209212563678 296.611 294.582 297.933 20 20 150311 512405.365500001 171423.36 682786.4505 56677.0384210527 232867.049999999 165497.2 134057.751666667 96417.9833684213 80658.4326315788 89131.1331666665 79932.5488421055 85011.8488421049 85989.8620000001 70782.4092631581 18592.2425833333 6765.66056249999 10388.4122222222 8765.54999999999 3857.73733333332 33685.575 8319.5830670525 4092.65621757507 5868.45602077908 5494.87390136719 6243.47005208333 4717.62491183811 [1221][M+1]+ 53 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M582T33 8.36491115016797 0.000457582410934048 0.00432900432900433 0.00181448403899403 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.33485614538948 Sc:Vv 0.190170693333401 0.0211360810919103 up 13140 M582T33 582.455279158498 582.450335890376 582.456888032683 32.943 31.231 35.229 18 18 11742 734.747441973005 2809.12 849.225044250488 1662.70295454545 981.144828796387 2234.23385714285 2163.252 2588.796 2236.30875 1517.4582836628 1786.77557468414 1762.4925122261 1458.61061096191 2070.75117969513 11605.418 3505.51723076923 3674.45 5785.6 6369.29142857143 1472.47615384615 2677.9332 12335.7257142857 25125.4575 14944.6839230769 14362.3892307692 13559.2423333333 [1219][M+2]+ 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M582T412 0.316316902887124 0.000246998781208998 0.00216450216450216 0.00114593318198158 0.00565386624040257 1 1 1 1.05249934358639 Sc:Vv 0.132564956048084 1.41659848609096e-07 down 13139 M582T412 582.304762865423 582.298258958014 582.308031015013 411.691 396.986 413.666 14 14 2524 8164.31400000002 7530.35062500001 8363.38089999999 8022.98933333331 7538.67428571425 3731.42062187195 4317.16650000002 4428.97320000001 4826.08356 5317.78488769531 5295.46586303711 3687.03777777779 4048.38352941177 4710.71678466797 3331.55687904358 1874.3934 3407.70599999999 2157.37829399109 673.735999999999 3934.96199999999 3100.06952340262 3117.00692313058 1261.66539306641 2338.5495300293 4214.83251749674 3981.74888916016 55 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Auriculine C10280
M582T420 9.51070066778316 0.00208087709198849 0.00216450216450216 0.00589514987241173 0.00565386624040257 1 1 1 1.32710732343706 Sc:Vv 0.0651778678794542 0.0333705556741695 up 13135 M582T420 582.17696195491 582.1750485906 582.179608143014 420.391 418.084 421.08 14 14 30321 3508.29900360107 4890.77083740234 5311.94349307106 3351.43419799805 2304.33216094971 3326.26079014369 16622.037 15674.4384210526 16523.0214736842 18167.2478947369 17139.399375 16383.4930232558 17028.0931578947 18042.5242105263 3117.18775634766 2671.62966021369 4416.61767450968 4562.69089050293 2014.41957550049 3209.06939697266 99504.2631578949 81034.7764210528 8741.42041666668 59575.0629534883 15634.4921052631 36245.7678947369 [M+K]+ 543.214 5 2 130 TRUE FALSE 0 0 1 0 - - - - - - 1 trans-zeatin-O-glucoside-7-N-glucoside CPD-4622 1 beta-Rhodomycin C18642
M582T476 6.09995854656186 4.10938104833676e-05 0.00216450216450216 0.000325127812821638 0.00565386624040257 1 1 1 1.11467411035384 Sc:Vv 0.395254970901804 9.22509020180114e-09 up 13129 M582T476 581.993466429073 581.988466221516 581.996260986189 476.063 473.575 480.08 13 13 2379 1400.20838165283 329.128952591508 746.813781738281 1195.96965500404 1215.84173583984 784.96728515625 6318.59310344828 5757.35600000001 6482.94075 8550.15567567567 7843.66170370371 7952.17391304348 12960.8548181818 2829.16641791045 1212.07377361429 576.038011120212 670.986437988281 599.70729433257 456.283469364561 707.319456955482 14103.1682916667 13255.9579666666 5635.34111111112 6867.82186363636 3867.03777777778 7299.18656250001 [M+H]+ 580.992 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M582T483 7.15803228896052 8.01973260905044e-06 0.00216450216450216 0.000108004577645597 0.00565386624040257 1 1 1 1.30378322708983 Sc:Vv 0.2045795104208 0.180909890613468 up 13133 M582T483 582.161185750529 582.156309374315 582.163416523404 482.637 476.606 488.783 22 21 7628 2330.14714285714 2986.19981250001 2019.60439999999 980.992270333426 1833.47385817308 1085.44 8739.59093333332 8238.30784615383 7040.9706666667 5710.1611111111 5443.63800000001 5706.64320000004 7573.61892857147 4610.7723235294 544.859749930245 795.053218296596 1097.062625 999.029166666667 588.251933506557 3215.695 25500.2676470588 20750.4129411765 9255.01058333333 13136.8926315789 9125.19094117645 14250.0257647059 [M+Na]+ 559.172 131 2 72 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M583T256 16.4621909992318 7.67622295292007e-06 0.00216450216450216 0.000105178341003927 0.00565386624040257 1 1 1 1.58290195479546 Sc:Vv 0.18953377742827 0.188117195263316 up 13156 M583T256 583.27082492796 583.265350437741 583.273288855029 255.97 238.022 263.461 22 19 12645 3912.73055521647 1922.4413125 5298.78110203598 5279.21808333334 1395.9254 4897.80490604524 37157.3739666667 58743.4373157895 37054.1017777777 46052.7575806451 42574.3089655173 43957.72 58081.8559322034 37660.870875 7081.54751263243 6559.54439163208 6840.10226470588 2919.30996802545 974.773333333337 5874.49409529742 125264.299081967 140893.083851852 55563.315 89718.2241463414 24545.1492 76782.3762962963 [1225][M]+ 63 2 63 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M583T296 0.186990660503346 0.00328002793402396 0.00432900432900433 0.00838697007836444 0.00981981553079373 0.972222222222222 0.846527777777778 1 1.12316251143815 Sc:Vv 0.168790699337678 0.128419492609634 down 13151 M583T296 583.209619124632 583.207577883592 583.211466195068 296.262 294.582 298.058 16 16 35357 121303.77135 42753.4537500001 174143.6235 18702.943125 57275.2871999999 40650.5385 38032.5440526316 26819.3020000001 25080.7385263157 33917.5948266667 27885.2968421053 24860.9530357143 25640.82885 22826.4201000001 6382.52582352942 5899.08475988051 9513.09062114515 3607.141382554 2732.41120461857 11009.765117647 8865.85693359375 7554.14733886719 13690.8994895534 5537.58244493273 36187.4785300807 19162.572546708 [1221][M+2]+ 53 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Kanamycin;Labriformidin;Morellin C08046;C08870;C10085
M583T395 0.117852076928979 0.000107773255629364 0.00216450216450216 0.000623567995292537 0.00565386624040257 1 1 1 1.46733618927146 Sc:Vv 0.254043504370652 4.41145407453345e-08 down 13159 M583T395 583.353885416781 583.351309520751 583.357769827537 395.453 394.301 398.448 19 19 3417 6490.06050000002 4303.95583333333 3859.2 16711.8499565217 9339.81790909091 8266.28194736841 6429.3153 5920.77884999999 3380.88214285716 5363.67839813232 5130.84000000002 3576.672 7428.28974358975 4698.79005882353 5426.28307692309 4992.63555555556 7161.95235294118 7386.45676470587 5581.79999999998 8566.96499999997 3134.14474283854 3205.86112322126 2717.43090820312 1184.03000057445 2436.43293571472 2261.1630065918 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M583T424 0.226157198818266 0.000740644170829959 0.00216450216450216 0.00263711493532642 0.00565386624040257 1 1 1 1.16136212603941 Sc:Vv 0.310017062448144 0.297791727240737 down 13155 M583T424 583.257714428102 583.249879113231 583.262159324065 424.478 414.548 440.124 19 18 2392 9558.64666666667 12735.4591578947 5078.55902099609 19876.7518918919 13974.8830769231 22801.6915135135 10430.5495652174 7792.56685714285 5893.12954999998 14531.1706388889 7667.37666666667 6558.52499999996 8052.89271428569 9194.926953125 8974.01234782609 6734.508 3397.76 13390.3154423077 7159.37250000001 5817.08333333333 5612.04021939364 6721.3141624814 4438.0737249201 3171.77829742432 4795.99919327446 2479.83783236417 [M+Na]+ 560.264 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M583T470 18.4484244942667 0.00141594650194702 0.00216450216450216 0.00433861950049285 0.00565386624040257 1 1 1 1.49658067472541 Sc:Vv 0.753214289657176 2.41536764987448e-08 up 13144 M583T470 583.014122707102 583.011828492702 583.016411967702 469.5925 464.127 486.123 16 16 7496 691.84000000001 268.545015123155 56.8076187936883 1705.10575 462.130123562283 2631.62964705883 1786.35999999999 5790.65938888889 17255.4365263158 20944.3140952382 25373.9818181817 27149.555 13989.18 50051.220074074 661.892944335938 494.439348493304 578.320399234169 451.255187988281 439.309565734863 712.085217927632 37607.29344 10742.9788888889 5640.86138237847 3932.76041666667 7729.72775000001 19191.5261333333 [M+Na]+ 560.027 37 3 99 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M583T489 44.2960801058194 5.33108827312215e-06 0.00216450216450216 8.40182370336422e-05 0.00565386624040257 1 1 1 2.02474421260413 Sc:Vv 0.12642981713614 0.0126055876139235 up 13145 M583T489 583.107033654362 583.102108672451 583.109551462587 488.8015 483.047 491.885 14 14 13801 601.712036132812 400.501047234786 1407.06258437213 246.758288913303 154.463793586282 924.020163143382 11729.3427368421 10390.8965263158 9630.05838461534 10694.8453888889 10622.47 8533.20695652176 7540.99837499999 9336.05787096773 1018.38093414307 1042.7482396176 661.978439331055 905.606938680013 356.778056897615 2456.66420384457 45884.0415 44545.728 10889.0844210526 38484.7094210527 16876.44 24215.1767 [1223][M]+ [M+Na]+ 560.12 183 8 123 TRUE FALSE 0 0 1 0 - - - - - - 1 CDP-α-D-glucose CDP-D-GLUCOSE 5 CDP-glucose;UDP-glucosamine;UDP-galactosamine;UDP-kanosamine;CDP-1L-myo-inositol C00501;C02200;C02467;C12211;C19794
M583T501 0.092998244279384 0.000718150497943585 0.00216450216450216 0.00257417542814717 0.00565386624040257 1 1 1 1.47675735414108 Sc:Vv 0.294867979351256 0.0951353281511113 down 13157 M583T501 583.306879896458 583.304336369764 583.309796383297 501.363 499.409 503.574 20 20 1503 7943.8348 2297.76365 4004.71137931034 5833.33266666666 2394.14842105263 2640.56470588234 4583.37 4881.36847058823 5079.5111111111 7077.19390909093 5039.81411764705 2897.57388888888 2790.54585714287 4464.88650000001 3681.3640909091 4575.38290909093 3642.03245454546 2997.49885714286 2714.45779999999 5607.63793103447 478.81471172132 756.940512084961 760.902648925781 202.887241363525 280.973794555664 72.2746124267578 58 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Coelichelin C15719
M583T512 0.118779396544235 1.13944467408085e-05 0.00216450216450216 0.000135883075144349 0.00565386624040257 1 1 1 1.40952630470969 Sc:Vv 0.185929758313891 0.0375135920496136 down 13146 M583T512 583.129537274668 583.124966736336 583.133058695557 512.117 507.339 514.787 20 20 4101 6656.97005555559 8211.96642857142 5029.24583333334 12615.4089 7195.63724999998 6795.23911111109 16850.3431578947 14183.8173333333 13759.7507368421 12823.0228421052 11188.7 10966.2749090909 10025.9609545454 9139.43838888894 4326.60900000001 3690.57922222226 11916.6562666666 4541.93875461154 2754.03999999999 10255.2612857143 1903.79253959656 1227.34535980225 365.837499999996 915.665964126587 1156.6077003479 970.367349243164 [M+H]+ 582.113 6 5 152 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M584T256 11.0204463055543 7.61007541976507e-05 0.00216450216450216 0.000484416116460086 0.00565386624040257 1 1 1 1.47834523678373 Sc:Vv 0.308271744037996 0.109530989397846 up 13171 M584T256 584.273690578227 584.262588373155 584.275353271723 256.203 240.262 265.414 18 16 4784 2772.8028421402 1054.84925 2155.82294972738 551.736599999999 2884.24167633057 3851.3604927063 8910.34642105265 11706.2330769231 17358.4571794872 16299.4652 25117.6873793103 20992.14525 20026.9310175439 16844.25125 4126.22067734291 3527.20478602818 1253.55 2227.43361118862 3190.64062282017 4284.81263834635 51346.3893139535 29571.6575000001 12755.6598846153 27361.3965625 8273.56000000001 20823.0396395597 [1225][M+1]+ 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 tricoumaroyl spermidine CPD-12212 1 N1,N5,N10-Tricoumaroyl C18069
M584T34 5.26191666032389 0.00079440088404517 0.00432900432900433 0.00277969380765448 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.19632840492023 Sc:Vv 0.187486201795935 0.185826994926375 up 13172 M584T34 584.471270127998 584.466326473045 584.474944067119 34.437 32.972 38.179 19 19 7608 916.608 4432.51757142857 904.064888888889 834.633819580078 1477.86616516113 2203.05061340332 2062.0464 2260.4076 1928.06633333333 2014.08 1374.90982491629 1288.90925598145 2212.97416666667 1727.56833333333 10472.637 8300.07990000001 2383.01567077637 4950.23333333333 5479.57711111111 1550.06083933512 4198.69800000001 10744.7785714286 18687.5902222222 13352.4927142857 11001.74 15515.475 [M+K]+ 545.51 [M+H-H20]+ 601.478 [M+H-2H2O]+ 619.489 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M584T489 21.312509912986 2.12419840815131e-06 0.00216450216450216 4.54076376084273e-05 0.00565386624040257 1 1 1 1.79783563269019 Sc:Vv 0.0918088993255144 6.76555485411465e-09 up 13163 M584T489 584.105975045737 584.102041440481 584.108196345776 488.8375 483.047 491.885 14 14 3928 439.167131696429 415.792862955729 873.815499441964 294.222229003906 158.144783528646 255.069046020508 3077.298 3479.04724999998 3029.56388888889 2931.525 3198.43506666667 3120.15437499999 2468.415 3143.45646511628 345.877075195312 587.417621612549 428.388131948618 436.019946289062 204.902236938477 848.688659667969 12733.0956315789 12880.112875 3359.99649999999 9774.94588235291 5497.76799999999 8470.6544 [1223][M+1]+ 183 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3-sinapoyloxypropylglucosinolate CPD-12417 1 dTDP-4-amino-4,6-dideoxy-5-C-methyl-D-allose C11461
M585T145 13.5442596745552 0.00162633140578672 0.00216450216450216 0.00483091923644124 0.00565386624040257 1 1 1 1.64288656419075 Sc:Vv 0.541594431785906 1.08136245168909e-07 up 13188 M585T145 585.272759184987 585.2626308227 585.274468953561 145.1655 132.894 154.732 16 15 10594 15255.5768039101 11259.3430493329 16347.3095397949 10533.5002498627 1122.01615384616 24608.9747938368 51457.778440678 24659.25 29422.51025 53657.7366 92470.6974180328 25486.4842105263 26077.1058333333 41114.1116666667 14289.4632883072 5477.47005353655 22573.3877665202 8414.71684492395 3805.6291103363 20939.7820748223 237900.461361345 208266.015254237 36019.1247058823 34418.4308709677 60396.4582608696 165768.702084507 [M+H]+ 584.255 22 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M585T161 31.6052270265951 3.98764352860033e-05 0.00216450216450216 0.000318064619849078 0.00565386624040257 1 1 1 1.83620210085552 Sc:Vv 0.520461366680546 0.133780611272482 up 13185 M585T161 585.228649065134 585.223185831008 585.231899127977 160.544 148.608 175.305 17 15 13670 6798.10354741414 8607.08044988459 8316.68151031494 1299.19214285715 6807.69042449302 7658.29498291016 9556.76828571431 25637.5954782609 53942.768 52304.2635789474 37990.0082352941 58977.5434482759 32005.7477179487 14883.2765714285 10142.6909086439 6476.00583006206 13668.5398864746 6033.82612060547 3425.12718200684 15247.308244404 32634.1967058824 84269.4032786885 128032.023724138 66163.3382 105636.8656 251467.659708029 33 7 161 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 TMC;Eriocarpin C15659;C08865
M585T223 5.86537522126456 0.00909413834056626 0.00216450216450216 0.0192128992758378 0.00565386624040257 1 1 1 1.0655128718401 Sc:Vv 0.29880589489487 0.258059062284569 up 13187 M585T223 585.250084811924 585.247645287596 585.256746611982 223.047 220.79 234.12 15 14 21766 12707.9853382111 733.599999999998 7771.17285664876 3989.64535086496 4014.17831655649 8253.02743191189 59456.3091948052 32560.8503448276 32563.587559322 40983.4351527778 21703.65425 31042.7541666666 34143.67840625 29049.0617021277 3908.50640869141 2939.11163330078 6070.8483505249 3162.68477630615 1786.31790651594 6513.5265822872 150579.91728 50955.0555294118 13760.7214772542 17015.0277894737 16947.8268115942 25530.647826087 164 6 200 TRUE FALSE 0 0 1 0 - - - - - - 1 protoporphyrin IX PROTOPORPHYRIN_IX 2 Protoporphyrin;Decoside C02191;C08860
M585T240 5.34632469218505 0.00165302421176788 0.00432900432900433 0.00489413388510576 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.11665492369813 Sc:Vv 0.270229550878587 0.263070653172434 up 13190 M585T240 585.287408035096 585.2850177706 585.291194640946 240.133 237.266 248.931 15 15 8426 7423.33054143732 6067.06519856172 8735.0313205719 5621.17428205128 3148.02352941177 8971.53480834961 51512.6151515152 25189.83328 34323.0086363636 27296.2327272727 39778.662 44401.8403225806 23925.0048571429 33527.8958333333 6890.46962890625 7001.68981144346 9131.82120924729 4854.36152491076 4633.4825607826 7509.93135070801 55758.7876666667 66699.0002962963 10057.4774376654 70845.770625 22447.1470344828 41004.7355625 [1230][M]+ [M+H]+ 584.29 65 2 63 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Ouabain;Atractyloside C01443;C17861
M585T313 0.0505649173163666 1.54172926296029e-05 0.00216450216450216 0.000165082977637742 0.00565386624040257 1 1 1 1.8459737490339 Sc:Vv 1.00186930769565 0.115752231321627 down 13173 M585T313 584.650080658619 584.641415522953 584.651759425252 313.412 311.765 315.926 14 14 8691 16633.723076923 6374.95827272727 7156.72792307691 15623.1818181818 14462.6294375 8139.50640869141 4803.32877777777 3406.09244791667 3711.334775 2589.3857142857 4054.67466566298 3443.38727272728 5494.07174999996 20058.5336666666 4795.78675460815 2453.34766666665 3747.63276502821 3514.95812988281 22487.6095999999 4253.34200000004 3972.15645599365 1126.76440000001 1075.18179321289 2078.72181047712 803.457641601562 2004.0852593316 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M585T38 12.4350794037972 0.000224197742428162 0.00216450216450216 0.00106847509923605 0.00565386624040257 1 1 1 1.44918327901157 Sc:Vv 0.382783078772088 2.53064612753388e-08 up 13183 M585T38 585.194547882973 585.185153207534 585.199568556587 38.109 34.987 42.698 13 13 9227 2788.78732577237 825.88458852768 1877.22974403699 1378.0958275173 1388.94413375854 2503.05489280007 4638.6384137931 13364.8955 12261.7733333333 10499.848 10594.7952941176 12103.6608630589 9485.85625 19808.6675172414 2169.19215520223 1172.64607056328 5277.97525638083 2287.11744474328 638.764962237814 783.113333333333 20482.206625 60970.5881666667 20391.0456521739 7876.449 17694.3 56495.073380879 [M-2H+3K]+ 470.31 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M585T409 5.15970312683612 0.000662429960542663 0.00216450216450216 0.00241725705876857 0.00565386624040257 1 1 1 1.02885224576718 Sc:Vv 0.183144095146134 0.0948388387103379 up 13182 M585T409 585.17775620409 585.176121539638 585.179681740423 408.534 402.053 410.384 13 13 22636 8460.85292133532 4967.90774972098 9721.93089294434 6513.45249720982 3691.61936340332 6320.4990012429 28074.289 20265.4631666667 25148.4866666667 20302.8549999999 21915.4957142857 20567.04 26633.3810526316 31567.2423809523 3625.57974969773 2016.4426847759 4376.89679827009 2702.08695620582 1704.61638532366 3598.8041015625 109933.519842105 70666.3305263156 18857.1623738607 82787.025 36161.8360000001 50066.289 [1228][M]+ [M-2H+3K]+ 470.293 [M+H]+ 584.178 16 1 100 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M586T240 4.15248290207628 0.00176469956375511 0.00216450216450216 0.00514572737377699 0.00565386624040257 1 1 1 1.03801752717091 Sc:Vv 0.27922433932264 0.247965548048226 up 13200 M586T240 586.289832174577 586.286107379264 586.292485120481 240.054 238.216 243.86 13 13 2745 2572.40448937049 3697.48934088813 2951.16125253531 3062.35325 1791.95828119914 4069.45381103516 11167.148125 10152.4053333334 18185.5955555556 9296.32227272727 13409.8571428571 9617.62666666668 8819.423125 9862.80189655171 3497.33335876465 3580.1951751709 3497.124 1728.26480036196 1514.4039213761 3883.86027996357 21117.6833284818 20701.0854782608 4864.13730093149 23947.56 6890.73028564453 10662.365826087 [1230][M+1]+ 65 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Tigecycline;Amikacin;Fosinopril C12012;C06820;C07016
M586T313 0.0584592125964272 1.30395603933525e-05 0.00216450216450216 0.000147490145854973 0.00565386624040257 1 1 1 1.82757589557134 Sc:Vv 0.447603119316764 0.0556367243154582 down 13194 M586T313 586.143272152446 586.138392280141 586.151614662553 313.132 310.002 318.664 25 25 112788 418811.58 233848.68631579 225498.164736843 209582.214842105 319960.751578948 251826.205947369 258517.283999999 255585.28545 161202.713842105 124236.374736842 111044.172 164144.051526315 153131.448105263 36884.521894737 143288.157894737 104775.661052631 151646.22 109645.164705882 325096.977900001 218265.975 34408.4170212766 23021.4691525424 5842.16403537326 20813.5215652174 9026.46264705882 5985.55538461539 [1231][M]+ [M+H]+ 585.132 36 14 458 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M586T507 0.0235873683749601 1.40787110570925e-06 0.00216450216450216 3.51429736514302e-05 0.00565386624040257 1 1 1 2.04555968214201 Sc:Vv 0.236354754888269 0.15585579412138 down 13201 M586T507 586.306484455662 586.302127186849 586.309605440557 506.635 501.284 509.438 19 19 3490 27992.7917735849 21375.8709677419 40866.0481935483 10900.2961956522 7615.75209375 12555.1866666667 7497.8587647059 6431.42331818185 7113.01333333334 8074.77140740741 7547.45666666665 7382.06792658026 6429.68432432433 11700.433952381 3613.92081818182 887.520000000004 3006.72900000001 2467.30733333334 2952.20668421052 7623.1064 668.884456634521 408.218108177185 362.208991773201 331.421270299841 888.140007972717 1931.27686291206 84 1 29 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M587T159 28.9465385501552 7.3705413067901e-08 0.00216450216450216 5.6825379462433e-06 0.00565386624040257 1 1 1 1.89770156611558 Sc:Vv 0.207659064126833 1.63063626977617e-08 up 13216 M587T159 587.243807109335 587.236994453658 587.24514670584 158.855 153.961 177.633 16 13 15037 2057.37570000001 4356.07717715993 5291.44766235352 4417.0317179362 4540.44289059109 7042.55192420596 32559.3501612903 37137.4949046544 43486.1550588235 37079.2263461538 41525.4515725413 44195.7903030303 21271.3869444445 34172.418 2564.24427777778 4663.75287519183 9750.86200541835 4280.41618934045 2233.23724079132 7638.54799362709 143272.625 83013.2466666666 46101.5146666667 75992.5632 47850.9132804871 92870.8273428571 191 5 229 TRUE FALSE 0 0 1 0 - - - - - - 1 baccatin III BACCATIN-III 1 Baccatin C11900
M587T277 0.146064382543721 0.00275145625675648 0.00865800865800866 0.00729070795823437 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.42575516616278 Sc:Vv 0.436876319230369 0.193946442979597 down 13210 M587T277 587.172861721781 587.167270139193 587.175836687322 276.92 273.642 277.919 15 15 12986 6759.88115 33769.7732380952 51317.9382352942 36013.0282 13984.7880909091 6193.99636363636 8463.91157142858 8594.43839999996 6036.20806249998 12891.2733529412 11748.41 4175.79866666666 6841.3125 16050.5233333333 7351.3926188151 5094.9026958759 3276.97857142857 6332.5616783729 2838.57142130534 8650.9828235294 4319.1968056815 6503.31626305213 1779.14975155101 18390.6895446777 959.259223937988 4700.10802612305 [M+K]+ 548.209 45 1 81 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M587T280 0.0575956556296204 0.000107842039335003 0.00216450216450216 0.000623659053842415 0.00565386624040257 1 1 1 1.83455846349932 Sc:Vv 0.484175694149821 2.70226720460243e-08 down 13208 M587T280 587.128628993993 587.121753728152 587.132158749075 279.831 278.176 281.371 18 18 10594 42845.1983488372 19415.6448947368 17620.3164705883 31368.8984 27718.3724210526 25669.7109565217 26500.95 18872.8334117647 10228.1504375 10659.8445384616 9171.59363636368 9953.23058760794 14913.0163636364 5463.85871428572 24524.5027394014 14288.1118333333 19119.9976842105 27795.6344210527 10906.7481666667 24716.72 6261.09356689453 3646.59876505534 0 3890.08320418648 368.003340287642 1301.16137695312 [1233][M]+ 45 1 87 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M587T313_2 0.105577543498476 0.000447496059281615 0.00216450216450216 0.00178467135989618 0.00565386624040257 1 1 1 1.63754014358397 Sc:Vv 0.432127973409202 2.04513147752547e-08 down 13209 M587T313_2 587.146457885497 587.13487302777 587.149150249231 313.231 302.321 315.926 19 18 28645 111318.531000001 62920.4460606062 60590.14775 57790.6743749997 108621.173023256 58674.3951428573 99001.6771333334 60849.8958461537 65527.4870000001 61211.0717647059 40303.2578947369 37653.3478750002 54689.8936726888 15894.6347368421 60392.7078574044 50170.9669167655 78234.519 73791.739301409 82224.9488461542 71307.0622727275 31534.7269003732 6310.677 3470.99840000001 16271.31980896 5987.91974690755 15934.0193103448 [1231][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M587T41 14.3316218160932 8.43303086828038e-06 0.00216450216450216 0.000112157402622593 0.00565386624040257 1 1 1 1.58979392321808 Sc:Vv 0.0706903824100368 0.054464894501216 up 13214 M587T41 587.209222555291 587.206780217384 587.215303223626 40.74 39.052 47.047 13 13 14797 3049.73038631937 1578.04065159389 1517.57684326172 1305.451 934.9595 2375.60000212296 13245.0165 14680.0007575758 14775.82035 13148.6652631579 15193.9549767442 14291.0508648649 13212.6971428571 12357.2187818182 1763.22927540746 1569.72995361328 3078.67943333333 1608.67910217285 0 1931.88566802979 14742.16 39744.4447962443 12489.69575 35158.3047034222 29178.3885324652 52537.1777498154 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M587T514 0.117311727460089 0.00155990302741243 0.00432900432900433 0.00466779839483021 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.34561247924473 Sc:Vv 0.565554498225607 7.19215428955637e-08 down 13212 M587T514 587.184688690999 587.172899347356 587.186985284404 513.73 496.419 514.992 15 15 4443 5610.3375 4276.29999999996 1861.24401516385 15345.1584 9242.17922222222 15397.0540377359 3164.32031250002 4512.31373506434 6072.37799999996 6225.91000000001 6458.12999999999 3298.29230769228 1662.20370483398 11073.5945217391 1374.16305541992 1271.48880486739 7135.16000000002 1665.07350000001 1810.81449999999 4088.83476923081 1161.57269287109 685.668988037109 530.190000000003 1127.93198242188 414.963352457682 918.100987484581 [M+Na]+ 564.2 6 2 60 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Kanamycin C03281
M588T280 0.0928142299174371 3.34584939740557e-08 0.00216450216450216 3.54388751038714e-06 0.00565386624040257 1 1 1 1.6483481384317 Sc:Vv 0.271036986105739 0.0382945279695173 down 13222 M588T280 588.132187133378 588.126176996504 588.136478728165 280.241 277.473 297.309 13 13 3076 5564.88833333333 5520.10323076924 6556.91778094952 7206.79138461538 8537.20560000001 9085.53201528696 6687.46250000002 5366.51149999998 3769.11849975586 3963.95454545456 3013.79107883998 3328.8558883667 5870.56619262695 5043.30362955729 7266.65670000001 5917.47851851851 5685.75999999999 7173.00700000003 4142.61733333333 10108.3336551724 2598.56878662109 1560.68862915039 0 2414.21771918403 0 1128.93438182158 [1233][M+1]+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M588T35 5.35495709737691 0.00121354241115671 0.00216450216450216 0.00385090907637503 0.00565386624040257 1 1 1 1.23766421556139 Sc:Vv 0.286349217078927 0.291028274479606 up 13227 M588T35 588.296116868596 588.290784957855 588.299010102213 35.033 31.231 45.056 17 16 7231 1270.33502488387 253.286754271563 1937 2174.87545454546 1047.19727230072 1237.24545454545 6831.57946153846 3083.534 8951.76971428571 6460.896 6217.35714285714 4885.63682758621 7184.78125 7726.49357142857 2838.68466584579 3183.05 1574.55510635376 2577.816625 1672.04693126678 2401.91762123108 21564.3954705882 16652.124375 5968.01293334961 6481.46519794464 4462.56970034705 11241.76859375 [1234][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M588T42 7.36635697835369 3.66192678880051e-05 0.00216450216450216 0.000298773582622676 0.00565386624040257 1 1 1 1.36180149217535 Sc:Vv 0.16244815717448 0.13369948223004 up 13225 M588T42 588.212529173465 588.208902769783 588.217792826077 42.115 36.898 48.367 15 15 3222 1377.27755511891 365.298 613.815526547639 1324.85676923077 1504.08818181818 1328.25472138145 3956.10821052632 5124.03217951457 3801.31569230769 5908.88293141904 5226.055775518 4618.84888888889 4656.26048837209 3824.14 1431.9006253756 781.241582393646 1453.25916666667 817.687944412231 352.710487365723 1080.52815087636 7389.43425 4141.4295 8316.07107142857 10223.261375 9428.852125 12944.740625 [M+K]+ 549.246 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M589T145 135.512717352015 5.535631800235e-10 0.00216450216450216 3.36359181620272e-07 0.00565386624040257 1 1 1 1.98351061198068 Sc:Vv 0.31765616045281 0.0936233350613985 up 13242 M589T145 589.224083320926 589.219790223697 589.226272002228 145.258 133.649 153.223 17 16 102445 2903.11313657407 2764.85365131923 2297.47455512153 2624.012 2403.20916039603 4307.02207454558 290409.984 373995.97575 403964.115961539 513567.626634146 323489.549 548222.546515151 720980.4328125 409490.665 2614.8069 1677.49054321289 9769.61911964417 4166.41169230143 586.234017207705 6891.87006010833 1332477.22548387 797377.852785716 675315.835273973 391123.504516129 637753.7565 852743.341216215 [1239][M]+ [M+Na]+ 566.237 22 8 139 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M589T322 0.116490932129903 2.39031229284189e-05 0.00216450216450216 0.000218190230022842 0.00565386624040257 1 1 1 1.60280440715353 Sc:Vv 0.139219391265947 0.0294625503440462 down 13239 M589T322 589.224012311382 589.215343302495 589.226506035263 321.921 295.71 324.103 30 22 30915 105196.786730769 72343.2231176469 123147.441941176 111662.606666667 81990.4395000002 88210.4509375 67563.8271000001 55702.2000000001 40840.3256249999 46481.2345294117 51168.4114285715 53627.2028947369 48259.5897058822 46715.1772941177 22236.0399999999 34252.5831250001 32367.114 27629.6051612904 15743.9414 35725.1973333333 19649.5317802429 7773.81866666663 6800.98422600241 21885.9647140503 9803.52576 8936.28778076172 [1237][M]+ 25 2 154 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M589T361 0.112541581956287 0.000673255572594821 0.00216450216450216 0.00244833460160758 0.00565386624040257 1 1 1 1.41572037923376 Sc:Vv 0.336593295389048 0.146541409663359 down 13231 M589T361 589.015373838677 589.00991390912 589.02265112468 361.1695 359.354 364.332 14 14 1544 2297.38392052284 2219.44500000001 1312.02050526937 5958.63764705882 7253.12000000001 1984.37727272726 4114.43566666667 2633.229 3135.72622222222 2609.90318885216 2879.22461538461 1919.06 1264.87846153846 1766.73572727272 2069.2968125 1671.4004305326 3223.825 2340.14596121652 2299.4833984375 3822.504 728.422964242788 605.457885742188 188.744694636418 65.8553466796875 421.165536733774 196.496709187826 51 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M589T400 0.0806006684942731 2.78405580724999e-07 0.00216450216450216 1.17566205944097e-05 0.00565386624040257 1 1 1 1.64747747735358 Sc:Vv 0.128612462543736 2.90919007801144e-08 down 13245 M589T400 589.305957082711 589.294792211716 589.307692341748 400.125 399.099 416.561 19 18 7509 27512.8050833334 23601.68 25446.4925 34015.368 42144.2281129032 19751.2333333333 11069.6506666667 10162.6668 11162.00625 12410.584 10461.9171111112 10273.926 11806.44875 7646.92499999997 4341.76454162598 4520.76337051392 5135.90866268382 3041.90431482652 1881.91029527452 4426.77251838235 3699.24923076924 3957.78666666664 2976.18671875 3267.97333333334 3513.7092590332 3485.21249999999 [M+CH3CN+Na]+ 525.292 [M+CH3CN+H]+ 547.274 18 2 113 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Protoverine C10817
M589T45 19.1800696760424 9.61316012591915e-06 0.00216450216450216 0.000121138181779669 0.00565386624040257 1 1 1 1.55933038379812 Sc:Vv 0.570876801019527 0.0260489177004408 up 13240 M589T45 589.223492841041 589.217871553908 589.225079366398 44.56 41.078 48.13 19 19 91586 8270.90681481481 4351.09166666667 2700.73466666667 9217.58476190476 9823.33624999999 3745.992 78871.8975 47533.2409250169 26954.7519213359 41833.08675 49629.2346633911 33711.2096944444 46678.812272644 122774.345526316 5498.64222222222 1005.70844959077 7242.074 1715.10452197847 501.090275814659 4863.68944444445 75964.4396 395837.067789474 314011.747368421 121804.330392857 361207.4054 327306.951333333 [1238][M]+ [M+Na]+ 566.235 79 7 229 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M589T453 0.347532197832661 0.00996521352042854 0.00432900432900433 0.0207217925998724 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.02844310096302 Sc:Vv 0.333112596959831 2.24755847580886e-08 down 13232 M589T453 589.034911007124 589.02747348213 589.039765973929 452.957 450.072 469.064 13 13 1113 2525.24733333334 1472.01375 2372.042 951.375000000003 2311.50684210527 1557.23125 1392.80142857142 980.837186177572 818.910697937012 1184.99781938033 1517.22266666666 1464.39142608643 2342.11285714286 1380.3 1345.377 845.661202170632 2296.51199999999 1037.99627130682 981.08333333333 1505.2689743042 1147.87678111683 1283.49230679599 350.424041748047 2392.80396617543 235.387612915039 862.585171786222 [M+Na]+ 566.047 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M590T145 62.073051620666 7.77809309479796e-08 0.00216450216450216 5.78778737440124e-06 0.00565386624040257 1 1 1 1.78393604022733 Sc:Vv 0.332348689054722 0.074955557236473 up 13259 M590T145 590.22704583445 590.226624402056 590.228964885818 145.388 134.049 151.792 14 14 36060 2374.62564086914 1682.3207590987 1165.60142226446 4821.23264069991 4431.84152292651 1869.04122161865 96708.8738181818 187403.784666667 277890.094733333 162264.81618421 175502.908285714 257602.508833333 277494.561520833 157757.07075 2679.29438520159 1389.17488056905 6300.1618902033 1786.26307273398 211.41397530692 5235.17666304739 442291.31275 254743.031769231 160133.821153846 109749.81875 199112.3615 307603.071428572 [1239][M+1]+ 22 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M590T313_1 0.064327730423444 5.89730617536122e-06 0.00216450216450216 8.86632080610254e-05 0.00565386624040257 1 1 1 1.72985551651317 Sc:Vv 0.369126063511825 0.0931954568693223 down 13249 M590T313_1 589.641996651689 589.634861197266 589.644745591398 313.482 311.816 322.164 19 19 15037 37123.0246153846 13317.16875 13219.6286923077 18223.6338947368 35690.7784615385 18473.1964285715 10762.35 12387.9387692308 9659.06549999998 9687.95899999997 5213.62246153846 8368.03638458252 8712.26416666666 2370.76009090909 5984.308 1556.67300000001 4000.94233333334 6091.22439297763 34993.9440000002 11963.4362 4510.54526589134 1454.71780950373 1264.63060968572 1571.34019999999 453.910629272461 1794.36904144287 [1241][M]+ [M+H]+ 588.629 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M590T322 0.132209430508669 0.000517864411597353 0.00216450216450216 0.00199623996300003 0.00565386624040257 1 1 1 1.53764097048609 Sc:Vv 0.164044372873229 2.67386896521311e-08 down 13257 M590T322 590.2275560322 590.223150076296 590.231581915357 322.075 298.416 324.455 24 21 11495 24614.2692 23257.1141111111 36302.5033333332 46439.1982962963 26017.0277142857 25362.8784 22046.9098571429 17268.7347692308 12425.2856470588 15146.3696470588 17884.3691666666 14025.0528 17897.023037037 15618.30375 6444.09333333335 11658.1971428572 15198.3982666666 6215.81246153845 5606.98444444443 13519.9345454545 8567.59403991699 5647.50736842107 1994.05741010393 10478.1275983538 1315.47961425781 4652.89586791992 [1237][M+1]+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M590T45 20.787186012613 1.63983124267378e-05 0.00216450216450216 0.000171831514439533 0.00565386624040257 1 1 1 1.70273964770598 Sc:Vv 0.588465308422435 0.116170062041236 up 13258 M590T45 590.22682859141 590.224896005651 590.229726319955 44.587 41.743 54.948 21 19 30305 2555.22363636364 1546.38 847.504 2461.5508125 4022.78933333333 673.3557 24480.4152727273 15616.4449411765 8441.03117647059 15166.9111835957 13737.7265252506 10906.6676470588 12179.5317647059 39141.5099411765 1267.10796775818 501.452911376953 2492.00428571429 644.384571748621 0 2031.725 25628.2396087646 129850.879578947 101537.613157895 33399.2533043478 109115.655157895 100540.126315789 [1238][M+1]+ 79 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M591T161 12.9666144602306 0.000300780321344573 0.00216450216450216 0.00132444728016784 0.00565386624040257 1 1 1 1.67554025746412 Sc:Vv 0.494886934639746 3.83757180787578e-08 up 13271 M591T161 591.182425738971 591.172258533094 591.183855918375 160.6955 153.589 168.797 18 18 17497 22759.5725666667 1718.128 16104.9095141437 10170.2409545455 8899.6452857143 17241.9201841808 12729.0416 127665.849041096 142180.928787879 86413.3527096774 96662.5930285715 77142.3903333334 46652.5418421052 127201.415833333 19103.1819661458 14202.3861498152 22476.2883333333 12049.0114652194 5105.2206993103 15973.3884561473 79214.3215565999 130140.657775 166547.868571429 212283.056282051 86577.4240000001 139761.607 [1244][M]+ [M+Na]+ 568.203 33 8 282 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Clocapramine C12937
M591T280 0.0648967466569514 0.000579081589647123 0.00216450216450216 0.00219126560974613 0.00565386624040257 1 1 1 1.77601175402063 Sc:Vv 0.616040523264162 0.214827878050507 down 13267 M591T280 591.106748739301 591.104306736914 591.111124553166 279.788 278.176 281.311 19 19 13328 30860.0622222223 9943.76662499995 13979.1417541504 24451.4308125 25841.19276 32199.6831923076 37361.8380000001 35767.6639444445 10054.0665263158 13274.2450909091 9739.59771428577 15524.62485 17286.4604444444 7629.16795590049 33323.8266666667 15622.3086000001 33227.8968 24899.9149787234 13579.7381052632 34595.9915789473 2173.857 4562.41713169643 348.887520168139 4746.1171875 355.793907859109 1542.34845842634 [1242][M]+ [M+H]+ 590.101 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2'-hydroxy 3,6,7,4'-tetramethylquercetagetin 3'-O-β-D-glucoside CPD-14863 2 UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose;UDP-4-amino-4,6-dideoxy-N-acetyl-beta-L-altrosamine C04630;C19961
M591T313 0.214014213850855 0.00497627069232969 0.00216450216450216 0.0117387669602167 0.00565386624040257 1 1 1 1.2124516650407 Sc:Vv 0.391751091799339 0.283314470598524 down 13263 M591T313 590.642389240949 590.638233944247 590.646380001478 313.003 311.433 316.056 13 13 4027 11867.361 5802.01966666667 4546.22083333335 8591.84533333333 11304.7473 5774.89599999999 6029.90849999996 5491.945 3236.4752 4140.99000000001 1982.58228149414 4109.68727272728 3102.65888977051 1735.85976494683 6932.24269104004 2007.30760362413 3783.36839599609 3286.87500000001 9278.83345947265 10326.2647058824 3079.6022857666 1536.39999999999 437.796396891276 2020.82023111979 208.915405273438 2003.46389465332 [1241][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M591T32 10.6357108421762 0.00165193506000899 0.00432900432900433 0.00489214118401152 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.44453052748819 Sc:Vv 0.313728861644936 0.164697017629947 up 13277 M591T32 591.443996068517 591.439230446995 591.446668053334 32.488 31.198 35.97 17 17 14825 104.299472808838 2927.21447368421 391.455586433411 855.7438 852.087500254313 1730.57428571429 2113.26657142857 2118.98133333333 1431.5156 1214.93757629395 2096.02271270752 988.086929321289 919.207277933756 1616.27566582816 7082.40471428572 3679.886 2735.2 6413.96933333333 5536.11833333333 353.717274983724 2651.24414285714 16282.3983333333 28901.6386333333 8463.76033333334 15258.9881818182 10904.5597272727 [M+H]+ 590.437 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ubiquinone-6 C17568
M591T322 0.093421158469169 2.78990996499133e-07 0.00216450216450216 1.17566205944097e-05 0.00565386624040257 1 1 1 1.65868166048057 Sc:Vv 0.165538026509115 1.64611837353723e-09 down 13274 M591T322 591.239306315547 591.23368461422 591.242810283736 322.028 309.905 324.773 23 20 65850 120575.394975 90450.5699999997 183425.28 136490.917105263 99332.3377777776 76827.1767272732 71807.7437647059 53169.9093333333 51591.7590588236 56994.150736842 52626.2916666667 40321.3709333334 47248.7165 60938.8403658536 22921.4633636364 39714.2697647059 22044.6236363636 16254.8604285714 10744.6801333333 33772.7759999999 19251.1782455444 20705.762260437 12114.3502311707 28314.3682765961 16574.6349612965 11393.529750824 [1237][M+2]+ 25 1 163 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Handelin;Canthiumine C17613;C10000
M591T379 0.302185837241495 0.0135661412440226 0.00216450216450216 0.026810745101021 0.00565386624040257 1 1 1 1.15645601367131 Sc:Vv 0.251901342395899 3.37692279493366e-08 down 13265 M591T379 590.970496605489 590.961854745217 590.973136496322 379.3395 377.427 380.526 16 16 2392 2881.55333333334 4589.13333333335 3889.10991666666 3171.87876923078 4182.09 2725.53298950195 2341.23400000001 1678.062 2551.225 3282.78175354004 2826.22249999999 2815.11750000003 3013.29000000001 1520.19779999999 3860.8 2584.248 3902.85 2837.15673828125 1299.05212402344 2627.51555555558 463.951263427734 0 229.914321899414 2699.42189025879 1553.99154663086 890.231216430664 97 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M592T280 0.135237502581056 0.00218440359577365 0.00216450216450216 0.00611914059459396 0.00565386624040257 1 1 1 1.47513126701814 Sc:Vv 0.498974522403489 0.220507052920028 down 13279 M592T280 592.11099281614 592.107309259599 592.120318927677 279.743 274.952 281.311 14 14 4101 9108.8529703776 5025.29327774048 6340.805204119 6875.27619999999 4411.0539 8329.03285714286 11114.7716 11970.856 3822.41188557943 5500.0576 3498.24000000002 4470.704 6135.33929411765 4397.92712211609 10121.6704 5539.57059326172 8315.76193749997 5465.68857894736 4721.72736 12359.5409606934 2809.0814046224 1427.65671579461 0 2207.671 175.13879699707 1977.15425957574 [1242][M+1]+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M592T322 0.132648566857279 5.51861541136015e-05 0.00216450216450216 0.000391556451831229 0.00565386624040257 1 1 1 1.50742809954687 Sc:Vv 0.13821148036935 7.08362054937832e-09 down 13285 M592T322 592.243066486403 592.237600451406 592.247479593713 322.075 310.544 325.443 22 20 18716 33402.653125 26669.8774999999 52370.0048125 40828.3968750001 29988.8213333332 20340.0807692308 22060.4052727273 17411.8869545455 17052.1128 17190.4875 16356.2175 14753.5108235295 17522.2866923077 21394.6650344827 7195.96566666668 15023.9961666666 5887.92187499999 4102.56 4232.31 11384.64 8631.52658081055 8563.5453578404 4945.7802327474 15966.7037222726 4295.81266276042 3548.74249674479 [1237][M+3]+ 25 1 51 TRUE TRUE 0 0 1 0 - - - - - - 3 dalcochinin-8'-O-β-glucoside;tetrahydropteroyl-α-glutamylglutamate;THF-L-glutamate CPD-9677;CPD0-1472;CPD-5725 1 THF-L-glutamate C09332
M592T413 7.71203421164117 9.50723814197638e-05 0.00216450216450216 0.000571747308620032 0.00565386624040257 1 1 1 1.43568667259967 Sc:Vv 0.321422594274675 0.0501433017378464 up 13283 M592T413 592.205136737215 592.203247171712 592.206949142352 412.631 409.215 414.157 13 13 8205 2295.46544799805 1640.61919352214 1437.42918777466 2117.65583089193 1624.95234375 1130.27839279175 2042.94400000001 3342.90999999998 6153.7201764706 6021.08999999999 6197.87733333332 4523.56571451823 4642.43599999999 5551.69580000004 2137.6307800293 1314.10936628069 2099.55128389246 1317.75882568359 1367.34768676758 2476.3227519989 25678.8539999999 29009.3265 10639.92875 6496.21470588233 11451.24 16342.42565 55 1 51 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M593T206 22.6856202358322 1.58300863729517e-05 0.00216450216450216 0.000167821754271229 0.00565386624040257 1 1 1 1.74948783195333 Sc:Vv 0.482801467159316 3.8410666897471e-07 up 13290 M593T206 593.161457970278 593.158144014083 593.163108903265 206.302 189.137 212.65 16 16 29742 17423.1185716198 6877.26653544108 13008.3905608079 5462.92689356311 3674.8640625 7213.83928087023 7528.46611111111 48610.101875 71714.1944615385 62861.25 95646.2006478874 54325.02 40260.1966666667 85142.123625 7965.16986206898 3397.92175292969 6101.2161 2972.37804530217 1412.96493530273 6146.64700644357 83348.60628 280830.431379311 176898.269081081 105194.906433105 50319.320952381 122772.728928571 [1245][M]+ 145 11 206 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Osthenol-7-O-beta-D-gentiobioside;dTDP-D-mycaminose;dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-galactopyranose;dTDP-N-hydroxy-beta-L-evernosamine C17476;C11933;C19948;C20766
M593T313 0.023189427156095 9.27234803536766e-06 0.00216450216450216 0.000118882220121938 0.00565386624040257 1 1 1 2.06069909998412 Sc:Vv 0.432984914911971 0.241494098181448 down 13287 M593T313 592.638986556453 592.636421413397 592.641650946024 313.168 311.146 315.235 20 20 38114 103206.340285714 28074.5886666667 32208.15 54611.7523076924 73212.1972999999 40864.9231428571 8755.32040000001 5412.46720000002 12866.0808888889 13641.1863076923 10077.0355555556 16187.6911666667 21796.2239444444 8062.72133333333 13711.0441250001 4294.21083870969 6200.71090909088 6850.53899999995 119892.982 26171.118 4642.16376009854 1792.17134232955 333.55498157848 1526.7337677002 563.768976384943 1071.48974609375 [M+Na]+ 569.652 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M593T314 0.248783916727336 5.23771128869037e-05 0.00216450216450216 0.000377327031992235 0.00565386624040257 1 1 1 1.1291095143809 Sc:Vv 0.190607536213872 0.152888627638299 down 13289 M593T314 593.140874267381 593.13801005759 593.149652530255 313.551 311.322 317.746 18 18 33957 88783.412722222 32608.9275555555 35168.3225 58976.4187894737 75057.6870624998 37945.9996 23220.8820454545 22708.2003312544 33816.0848285714 30994.8570517241 22228.1063529412 33420.2168888889 30407.8612500001 23190.8820452009 26621.9180740741 12191.7837391304 25774.6933333333 21538.053 103661.783789474 34904.8988947369 24824.6301269531 16960.5073474702 8424.27652994792 21473.1768997192 10019.3473333333 14426.1379089355 [M+H-H20]+ 610.144 36 1 250 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M593T39 23.5767954722863 0.0106219942333662 0.0151515151515152 0.0218785539946894 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.40739369911811 Sc:Vv 0.329355385162023 0.152891954022771 up 13298 M593T39 593.27433884063 593.27076893623 593.278352362207 39.479 28.499 43.919 27 24 403265 2553.785 2750.18333333333 6329.915 15765.3467741936 2600.89333333333 6734.94372 14439.0755555555 8156.3818 8774.39858139535 6973.98333333334 6412.722 6711.9 5952.966 6219.42034059412 75666.3461538462 12391.4499230769 20298.2097619048 93135.1527272727 6628.12241176471 20251.5297560976 5642.28555440903 27377.0638823529 559874.546380952 188090.761818182 129257.195294118 140608.397823529 [M+CH3CN+Na]+ 529.26 8 6 791 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M593T41 11.8140514449273 9.07501098884492e-06 0.00216450216450216 0.000117446572779117 0.00565386624040257 1 1 1 1.51470171883167 Sc:Vv 0.111046194002313 0.10128733562038 up 13293 M593T41 593.197192230785 593.188843791704 593.200849815083 40.814 39.182 44.56 14 14 8064 1052.6488494873 1024.52555923462 1181.82044474284 924.770650690252 1359.02539548007 656.982000000001 11834.5626 11800.29848 9332.79692307692 9605.791875 8940.81134128571 10381.231125 8452.668 10261.8675 1129.7 2006.89107865554 1387.195 1952.73620700836 725.784733512185 1812.96323424119 24979.86 17746.5479469299 23579.6523461538 9175.71388888889 7572.99555555555 11120.9667309848 [M+H]+ 592.191 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M593T435 0.214065597983918 0.00225288568621779 0.00216450216450216 0.00626915432257101 0.00565386624040257 1 1 1 1.26315381007629 Sc:Vv 0.27020231480992 0.2678772461205 down 13288 M593T435 593.001157559917 592.99718253628 593.003695494619 434.77 431.818 436.624 15 15 1367 1984.39111111111 2257.69869230768 2248.26 4049.03272727273 3221.75418181817 2710.58400000001 1907.115 1524.13104926215 1698.16309611003 846.874328613281 1474.84453846154 1185.22899712457 2175.48562961155 1297.70370822483 2752.23272727274 1931.16999999999 4140.21116 1050.1416 745.819199999998 3017.44088888887 350.398550851004 0 1227.9328956604 193.085760498047 984.308571428572 589.261997767857 7 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M594T206 14.0464763600373 5.45674795841387e-05 0.00216450216450216 0.000388148491944067 0.00565386624040257 1 1 1 1.52029409736433 Sc:Vv 0.288565383154994 6.27504063987676e-09 up 13303 M594T206 594.164188701698 594.157543634669 594.167749064786 205.719 188.813 212.65 17 17 10594 6729.97409268083 2866.53363364083 601.754166666668 2383.22143554688 1989.35867563883 2553.01357014974 13922.8603076923 19882.8156521739 20134.9997727273 20464.375 23150.9592307692 31749.8489324324 19900.0788 31632.0302083333 2657.29827586207 1827.43238697881 2086.90922546387 2694.04767857143 337.861333333333 4515.94016601563 27216.56 74023.995 33763.5587428571 32625.9016 16074.5574705882 47428.1103225807 [1245][M+1]+ 145 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Tiapamil;Proanthocyanidin C13765;C10237
M594T313 0.0581906260769652 1.36694842976353e-05 0.00216450216450216 0.000153059168464094 0.00565386624040257 1 1 1 1.77300057066049 Sc:Vv 0.325103693982666 0.134168696985383 down 13300 M594T313 593.64007867487 593.635358547524 593.64332459991 313.3565 311.146 315.926 16 16 29336 74445.2413333333 21454.9461818182 20070.8901538461 36854.1033333333 53052.2100000002 27333.5442058823 6066.64807692309 7039.03505045573 9509.72727272725 9624.19611111112 7046.54285714289 14758.2017647059 12748.4695384615 8347.09822222224 12182.2280883789 9549.08608572824 5639.755625 6671.86504690988 76878.9677857143 18789.7989375001 5974.50043814523 1662.15870884487 929.071753365653 3019.37769024189 1064.77291434152 3678.41166687012 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M594T314 0.232484857753791 4.81136159500875e-05 0.00216450216450216 0.000357116024447714 0.00565386624040257 1 1 1 1.21902357859499 Sc:Vv 0.161840437143526 0.0462798030617815 down 13301 M594T314 594.140006628457 594.136369845378 594.141475784645 313.62 311.838 316.056 17 17 13328 42750.3413076922 16939.615882353 18826.7266666666 30751.1919473684 35086.3989655172 20980.5184615385 16253.1570526316 16211.8883201198 12457.8102631579 13182.65 11154.14 15689.0122105263 17949.9117368421 11884.6807894737 13497.2972727273 15315.9040120443 17988.7977091471 7415.706 45512.4 23523.7828013102 15603.6422334559 12637.9161818182 5562.38507588704 16133.1419570025 5822.05508083767 6273.22486956521 [1249][M]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M595T263 0.14597212506358 0.00118843770939895 0.00216450216450216 0.00378554921414343 0.00565386624040257 1 1 1 1.45850765401997 Sc:Vv 0.551992852068837 0.19336652059999 down 13328 M595T263 595.271360188751 595.266535782675 595.274666605956 262.966 251.021 271.99 28 25 21463 60486.4813636364 33828.8002 24997.381888889 51242.5411111113 94969.131125 29033.3652 20557.6070526315 13066.6168888889 20840.2896842105 10329.5949411765 12809.0294117647 30155.873 38024.1255882354 7299.36639999997 24820.9209473685 28593.2514736842 22328.1825454545 37127.222347826 54973.5612608697 25888.2833333333 3689.17119718853 4810.94250000001 12196.3596666667 12494.873 9384.3487894737 8482.12941176469 [1255][M]+ [M+Na]+ 572.281 19 10 255 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cucurbitacin C08797
M595T31 33.4099855712692 2.71250778784506e-06 0.00216450216450216 5.43434008400117e-05 0.00565386624040257 1 1 1 1.94082253138418 Sc:Vv 0.255371950299733 0.247357030078997 up 13327 M595T31 595.260560625598 595.250269970575 595.263600310685 30.817 28.261 41.913 16 13 12645 850.639166666667 302.02250811259 454.796259021759 2169.94847488403 1127.74860942364 679.399684457218 13192.9038181818 6269.59245 8142.00738461538 7726.18 12527.7842105263 8613.97319444444 8640.95585982005 8128.46071428571 2551.08652305603 2222.66671625773 279.921165915097 1659.24360911051 1230.00253340777 923.884551665362 19139.6059411765 33317.8862727273 46276.3448410034 43377.3594117647 42596.74125 44829.0094736842 [1254][M]+ [M+Na]+ 572.271 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M595T314_1 0.0584610054624059 3.20817423709994e-06 0.00216450216450216 6.05433459158652e-05 0.00565386624040257 1 1 1 1.79885874579647 Sc:Vv 0.559517967846299 0.246594497410757 down 13308 M595T314_1 594.639930725568 594.636508439894 594.641898788425 313.669 311.433 317.731 15 15 10272 23076.1600000001 5094.58699999999 4427.29166666672 10048.1715 12092.5170000001 10042.9561764706 6927.44583333332 4300.58459472656 1098.49180000001 2748.508 2303.81900024414 4489.4961818182 8428.31891999998 3826.58289999998 5530.30076923078 2620.11160532633 3808.92335510254 4413.65452159535 20896.7040000001 4493.22374999997 2557.13553333333 853.611877441406 0 2638.00579833984 616.54530843099 1752.58264160156 [1249][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M595T346 12.3411651404931 1.42370484378568e-05 0.00216450216450216 0.000157211375429043 0.00565386624040257 1 1 1 1.44836981963104 Sc:Vv 0.151891164978217 0.0742477691200073 up 13310 M595T346 595.105986865641 595.102331862726 595.108095978885 346.196 345.198 347.008 13 13 4271 311.564521789551 634.098604642428 791.953796386719 718.279947916667 513.453615824382 293.117047627767 4792.59789473685 6351.28906666669 5508.69999999999 5896.32 7211.06259999999 5134.69846153847 4838.40369230769 6080.99555555558 12868.2393986629 2021.80338541667 2707.66681377704 3618.03271484375 555.92235154372 25339.4377018855 3652.58666666668 3326.08642578125 9183.82153846154 5666.41894736842 14143.6465 8660.54181818185 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M595T40 6.05503526530488 0.00107164596835277 0.00216450216450216 0.00349152310167677 0.00565386624040257 1 1 1 1.09845322604458 Sc:Vv 0.283964927089854 0.277296237612131 up 13330 M595T40 595.470878949421 595.465692029585 595.473008191288 39.737 27.417 55.68 28 25 100704 18002.0722 4036.51 25301.4994736842 55263.8465555556 23056.6658823529 20951.2444210526 9041.02 4359.22461538462 5607.40984615384 5043.39727272727 3663.74674333845 4853.34 6023.693 4733.84615384615 4289.595 15039.4178666667 6783 16886.3619047619 5972.29338461539 18467.7234705882 103282.716733333 227116.660869565 208544.707894737 219712.778755556 185397.916421053 158816.623666667 8 16 545 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M595T41_2 9.30896706286928 1.61364391944424e-06 0.00216450216450216 3.94420198771433e-05 0.00565386624040257 1 1 1 1.37231381607044 Sc:Vv 0.0975500112572033 0.0228723936990862 up 13324 M595T41_2 595.212785652263 595.209192530719 595.215771324134 41.3105 39.99 44.66 18 18 21956 3521.1582 1224.07555555556 1968.2 2402.72007773904 2698.69872665405 3023.199 29705.9905625 28284.913625 25657.431125 23684.1507692308 21477.928 27451.632 27359.2661190476 22686.3094117647 3498.15829467773 2313.8 3411.7675 2712.11025110881 1408.14004808314 8078.99532407873 68304.85 36962.6841538462 25732.8227272727 24155.6217368421 16382.6467823982 25217.5523442586 [1253][M]+ 10 4 78 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Cannabisin;Ingenol C17905;C09113
M596T263 0.0853135735791926 6.2929483098968e-06 0.00216450216450216 9.29474789942924e-05 0.00565386624040257 1 1 1 1.64790581078877 Sc:Vv 0.557230113434724 0.194489984666926 down 13343 M596T263 596.273249949899 596.271069483183 596.277750197583 262.844 260.864 263.924 23 23 8661 25592.447368421 16163.4155 13680.4912790698 25926.96 36831.2334 14242.278030303 10743.9155833333 5947.35074999999 8373.01799999997 3697.09460808249 3109.824 11470.8337857143 15454.4888888889 4229.07428571429 12723.6761249999 9117.11375000004 11943.4933333333 19279.26 24778.9903636364 10921.7561538462 3540.97041231043 3804.46671429802 5823.15189473683 4061.69090000003 4094.424 4905.21645454545 [1255][M+1]+ 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Z-Gly-Pro-Leu-Gly-Pro C03183
M596T34 3.10656909242041 0.00527450334984172 0.00865800865800866 0.0122748091615378 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.02828075993582 Sc:Vv 0.187068547833031 0.179845499019529 up 13344 M596T34 596.435508726938 596.43106054994 596.441110930557 34.428 32.988 37.46 22 22 5126 543.254261710427 3115.394 1970.71230769231 1409.67272727273 1066.656 2635.14315789474 3373.234 2352.43254545454 2037.676 2257.53818181818 2630.4337310791 2055.04166666667 3152.19666666667 2797.24133333333 5757.94181818182 3568.68 4755.46830463409 3869.00666666667 3978.58944444444 2340.53611111111 3739.872 8263.22822222222 10327.2 9123.40411764706 8877.17339255593 8624.5866 [M+K]+ 557.462 [M+Na]+ 573.448 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M596T41_1 10.1091138400205 0.00086899606024805 0.00216450216450216 0.0029760520478696 0.00565386624040257 1 1 1 1.50350901060344 Sc:Vv 0.114578770796786 0.0280588081391995 up 13340 M596T41_1 596.216335995639 596.211256865563 596.2236257624 41.495 39.36 44.786 15 15 6464 1543.05945078532 110.889459882464 1089.59363636364 1070.1167371273 1430.62707799276 1742.86317825317 12135.983 10346.388 10048.64 8860.61082352941 9789.92469767442 8790.7895 8073.09 9776.48472972973 2723.84374919691 1251.7973139286 2263.9042673111 1742.76630306244 331.003216266632 1719.81 22417.2289411765 16824.108 13928.4895833333 13526.2485 6101.46771240234 10809.7016666667 [1253][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 BRL;MET-enkephalin;DMG-MINO C13851;C11684;C12011
M596T41_2 63.4869721674292 8.82930767848143e-05 0.00216450216450216 0.000539813678501852 0.00565386624040257 1 1 1 2.18559470170848 Sc:Vv 0.348351243098909 0.268552643031798 up 13345 M596T41_2 596.474081199018 596.470714918791 596.479211671404 40.817 39.182 46.76 13 13 43782 194.884743281773 2865.915 323.198049672445 2329.90172413417 990.649188177926 1512.41066996256 3598.270125 1940.60845454546 2844.8496 2367.44444444444 3327.875 1183.81716200885 2162.27625732422 1519.65210437775 1103.42424180773 3038.96862030029 3625.45217647059 3358.65935160319 2689.74059132167 987.054494222005 48504.1116521739 102200.297673913 88823.3714285715 93667.3701428572 81705.9941052632 79156.19716 [M+NH4]+ 578.431 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M596T446 12.0773190716773 1.9131220171439e-06 0.00216450216450216 4.29247625106124e-05 0.00565386624040257 1 1 1 1.58497711504354 Sc:Vv 0.124855925935058 8.33884580301624e-09 up 13339 M596T446 596.194135887733 596.192254394742 596.201997885883 446.088 439.546 450.879 17 17 14012 4235.51261974516 3123.72420043945 5172.15655517578 2839.44854736328 3901.13033040365 2435.91502075195 14415.0347368421 14347.72 15275.3980588235 14787.1999999999 15540.28125 15182.960625 13710.2428571428 19012.4541000001 2414.57142857143 1777.707 6699.60492234003 6252.32716369629 1442.478 9013.08406789679 47802.9342857143 55690.9559259259 66760.124318182 22477.566 66607.9696818182 63917.3585909089 [1257][M]+ [M+K]+ 557.231 28 7 137 TRUE FALSE 0 0 1 0 - - - - - - 4 isovitexin 2''-O-rhamnoside;apigenin 7-O-neohesperidoside;vitexin 2''-O-β-L-rhamnoside;kaempferol-3-rhamnoside-7-rhamnoside CPD-10345;APIGENIN-7-O-NEOHESPERIDOSIDE;VITEXIN-2-O-B-L-RHAMNOSIDE;CPD1F-462 5 Violanthin;Apigenin;Vitexin;Glucofrangulin;Kaempferitrin C10196;C12627;C12628;C16802;C16981
M596T477 38.0981984114317 7.71422409323438e-06 0.00216450216450216 0.000105288912954777 0.00565386624040257 1 1 1 1.59555955630461 Sc:Vv 0.652177650224002 0.0712496096514409 up 13346 M596T477 596.470317102872 596.467495683743 596.472667700212 477.464 474.206 492.735 15 13 4805 184.971371459961 273.454467773438 81.5775531969572 410.708326721191 0 403.32767791748 4490.90180000001 7003.68499999998 10880.8304705883 9380.73376470592 11373.6533333334 17057.1616666667 25301.8894814815 3208.35789473685 239.563369750977 27.0639038085938 83.5685763888889 90.2333068847656 45.6915893554688 499.119517008464 30668.49296 31682.3353571428 11847.5938888889 6018.26549999999 7246.89909090909 10377.1957894737 [1256][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M596T478 7.17922823717571 2.83661491202714e-06 0.00216450216450216 5.56762629727932e-05 0.00565386624040257 1 1 1 1.13272713669955 Sc:Vv 0.485173546681321 1.12092123118196e-08 up 13332 M596T478 595.970309215982 595.968046707336 595.973322912803 477.5575 472.936 489.947 16 15 4794 2641.99478947369 861.391513671875 1045.36686645508 1915.62356228299 1994.57790883382 2455.39467773437 7598.038 12527.243 13814.6803043478 15245.0020740741 14166.2172413793 23434.2260714286 27408.9469310345 6044.56155172414 2879.42088200496 775.676011710331 1145.85531361898 1655.92922747577 734.995484572191 2640.61714228877 31636.3268571429 31217.8883333334 12338.4581034483 8569.66716 6327.96210526314 11632.3420416667 [1256][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M597T297 0.0183697580922858 6.3499666149519e-05 0.00216450216450216 0.000429801712676969 0.00565386624040257 1 1 1 1.91229308338432 Sc:Vv 0.439887979586824 4.61107310552571e-08 down 13357 M597T297 597.17795885696 597.171086955644 597.179818250045 297.101 294.582 322.883 24 20 196701 702513.831900002 109882.831578947 875904.109473684 78770.0550000002 359530.599999999 295466.127058823 13910.7855555556 136176.445263158 148663.933263158 150768.376052631 158074.490846154 151537.183947368 126741.182421053 230821.735789474 15371.2181333334 11061.9225 2973.40799999999 17378.294117647 7366.62789473683 50310.7665423225 9853.14976950253 9664.63936360677 6613.23930019803 14897.1674210526 7828.10077243381 7336.10023668077 [1260][M]+ 53 12 299 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Isobutrin;Butrin;Eriocitrin;Neoeriocitrin C08649;C09616;C09732;C09805
M597T333 4.91558200990931 0.000401404398781853 0.00216450216450216 0.00164207081297086 0.00565386624040257 1 1 1 1.21129435730042 Sc:Vv 0.29654325713911 0.246558525977705 up 13351 M597T333 597.029155074863 597.025757783452 597.031701686686 333.062 329.472 336.607 15 15 3194 2325.41288667567 1219.04975 3296.64340413411 739.941393400493 658.890678405762 1537.22904256185 5349.0441666667 9583.02534042553 5357.18700000002 7480.79999999999 5690.64000000001 3762.71470588234 5260.14000000001 4700.70309375 1937.14779472351 1876.55959320068 1504.62167358398 722.378540039062 388.222229003906 2911.68794631958 8118.16687500002 8275.03076470588 8941.37618181816 4935.21000000002 12175.8745217391 7798.24177777775 [M+2K-H]+ 520.11 [M+K]+ 558.066 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M597T344 67.9589009755762 3.98344978635977e-06 0.00216450216450216 6.95890328948467e-05 0.00565386624040257 1 1 1 2.07327081426169 Sc:Vv 0.251186371384406 0.226198004560216 up 13348 M597T344 596.975434503968 596.970944629546 596.979506455806 343.8775 341.622 346.434 16 16 26700 297.521848406111 394.672500610352 532.6212890625 3325.62000000002 421.402766927083 467.999999999999 8801.94 12550.7463076923 9334.03999999998 10047.4783333333 7070.0169230769 14806.0111111111 9016.67727272733 12957.8148 832.931211471558 383.494022623698 535.632564290365 503.845230102539 328.941535949707 990.799903869629 76029.3688888887 155854.7 22409.4515384616 211898.248533333 50590.6588235295 66184.0010526317 [1258][M]+ [M+CH3COO+2H]+ 535.946 4 4 114 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M597T407 0.159184469685382 0.00391634888753233 0.00865800865800866 0.00967728328514452 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.33034945561397 Sc:Vv 0.558690867896957 2.55253623076124e-08 down 13350 M597T407 597.008084412249 597.004174134547 597.010960242831 407.275 405.486 408.52 15 15 2807 2005.24250000002 3090.15555555558 1417.68483664773 4809.41818181819 7442.88300000001 8446.71599999997 3983.19349999998 1884.76199999999 1410.39234508168 2360.38199999999 2252.1376953125 2938.24000000002 4500.78333333332 214.220791903409 9996.13266666666 5743.36000000001 5838.59642857142 6111.3975 8035.01230769232 5529.12954545452 245.669860839844 0 955.902951049805 197.268218994141 681.782135009766 231.130755615234 [M+H]+ 595.991 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M597T447 3.24875645851787 0.00481212209401985 0.00432900432900433 0.0114110769381588 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.01860368976315 Sc:Vv 0.314888396899566 8.07853999977673e-09 up 13359 M597T447 597.195946434349 597.193552513248 597.205937656643 446.893 439.546 455.075 15 15 5126 2127.43516423152 2878.96862182617 4715.73748016357 519.870000000003 2693.25346435547 1775.43658447266 8552.62777419355 6142.98662068966 4874.85060869565 4875.09677777778 4599.96262500001 3230.61056521739 5428.76666666665 8167.41867272727 11338.9759063721 5852.44222768148 5595.0438293457 4847.90047327677 1743.87540527344 14209.1813659668 18893.7288 19965.0227586207 23111.15288 10389.6206956522 23124.3837727273 19901.7793809524 [1257][M+1]+ 28 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 dalcochinin-8'-O-β-glucoside CPD-9677 0 - -
M597T462 32.1919949368389 3.04372783574539e-07 0.00216450216450216 1.23708191640156e-05 0.00565386624040257 1 1 1 1.92650633898562 Sc:Vv 0.457166160014811 1.11573004514962e-05 up 13352 M597T462 597.059778922743 597.057497361982 597.067013841785 462.1605 445.377 473.535 14 14 6493 805.616760253906 905.723478190104 430.429481506348 630.991195678711 854.402020622702 1103.337125 724.316399999994 7659.58307692306 7521.39360000001 3942.62750000001 7193.38269230769 8477.85149999998 4251.06147368423 5472.37299397787 5874.72894287109 1888.42427978516 2240.61218261719 1853.73073196411 938.573221206665 8992.75009693819 10298.7771428572 13241.6734285714 4648.71882352942 18560.3020000001 7221.61275000002 7128.10527777779 54 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole CPDQT-400 2 ADP-5-ethyl-4-methylthiazole-2-carboxylate;XCT C20784;C15641
M597T477_1 6.26724779596176 1.1831580164501e-05 0.00216450216450216 0.000138508928192727 0.00565386624040257 1 1 1 1.05354640678604 Sc:Vv 0.391412582600604 2.20066498537303e-08 up 13349 M597T477_1 596.970746341968 596.96821344203 596.976703070127 477.082 474.206 486.753 16 16 5130 1904.64 1600.60104709201 2106.25898573134 3055.66272393588 1782.18857142857 3195.09983543113 14294.2736511628 20477.169075 19932.57 21106.0728888889 16672.5419047619 26323.0123199999 33481.3499999999 7422.385 2634.99766908843 828.775854492187 1557.68371582031 1516.74889918736 1014.01401301793 3508.02335357666 40377.8197857143 49383.829882353 13782.706 12719.692047619 10394.0271428572 17265.1155416667 [1256][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M597T477_2 28.5883483271515 3.43623526164311e-07 0.00216450216450216 1.3377423169251e-05 0.00565386624040257 1 1 1 1.50475873288909 Sc:Vv 0.663326654174563 0.0946209471942302 up 13366 M597T477_2 597.469776830347 597.465635556414 597.473263118215 476.851 474.206 478.761 13 13 3926 0 222.890387641059 0 0 0 199.921596950955 4059.555 5279.19699999999 10436.58 8703.13050000003 9495.29116666664 15699.468 21969.5099 2496.14818181818 212.181862725152 0 171.716739430147 41.9507344563802 67.109962864926 0 28303.198 27387.2374230769 5774.3409375 8342.00503448277 5583.60363636364 8540.57894736844 [1256][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M598T297 0.0407040761060916 0.000324766805252093 0.00216450216450216 0.0014048135869569 0.00565386624040257 1 1 1 1.73249120862207 Sc:Vv 0.436349955205978 4.5144055089877e-08 down 13373 M598T297 598.18182120934 598.179346847156 598.18305492662 297.101 294.582 299.073 18 18 51877 196994.3725 32216.1583333334 232445.977368421 21723.6477058823 93744.2160000003 76024.1447368421 4322.9629090909 38623.6976000001 43659.238 42336.1788888889 41270.7521052633 39422.3731578946 31245.0123529412 61793.3992105265 7176.50853333336 3709.55210526316 10919.4932030572 7162.66318088108 3354.33579388787 11929.7735294118 7592.65253533257 4652.55432128906 4508.9898488898 5940.62369999998 5786.5319101434 5703.34605969881 [1260][M+1]+ 53 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Carlinoside;Neocarlinoside C10026;C10109
M598T34 3.43304449716371 0.00260815159504889 0.00432900432900433 0.00701533706314111 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.01326258972193 Sc:Vv 0.113100607297754 0.112987507709505 up 13375 M598T34 598.45081909721 598.44773849246 598.45402604138 34.457 32.988 37.46 24 24 15576 8061.68078054701 5358.41727272727 1916.42572916667 2302.82 9971.12537604112 3333.63532432432 4625.20416666667 4829.36611111111 5288.7408 3637.33576470588 4285.87537254902 5090.9152 4341.48461538462 4327.219 15929.3673 8829.9575 7439.27428571429 9317.241 10292.5638888889 2858.7125 11315.2659230769 21685.412 30310.67936 21395.0036470588 23608 27325.6555 [1262][M]+ [M+Na]+ 575.46 [M+H]+ 597.436 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M598T344 28.0793304307645 0.00134719054664336 0.00216450216450216 0.00418332197789683 0.00565386624040257 1 1 1 1.8129407561954 Sc:Vv 0.272819737602477 0.253619644399808 up 13371 M598T344 597.979570705238 597.973757521641 597.985014308553 343.605 327.225 345.784 14 14 6493 0 94.3167114257812 1366.75883333332 545.559005737305 37.9756469726562 24.7391204833984 1439.15636363636 3214.89360000003 1936.9056 2152.9774 1760.57727272727 3036.41250000001 2880.99000000002 2270.7 73.6298828125 119.306671142578 60.2614339192708 51.0569196428571 277.080093383789 69.7588755289714 12733.6543636364 33217.0674000001 5012.03979492188 44381.1697777779 12161.91 14956.9456666666 [1258][M+1]+ 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M598T477 24.8232096796478 6.9884166950046e-07 0.00216450216450216 2.18518125221194e-05 0.00565386624040257 1 1 1 1.61235857380583 Sc:Vv 0.575148251028019 1.81538074802857e-08 up 13370 M598T477 597.969445305624 597.964485344894 597.971152526697 476.572 473.575 480.069 13 13 3124 769.202700528232 256.677861752717 337.295454545455 997.731163024902 334.104527064732 1257.1195900657 7730.26708695652 7112.63184210526 9514.81050000002 11611.7737826087 10092.8408571429 22042.799 19016.676 2535.146 1101.21272078804 325.053296407064 378.32034156436 960.313565461532 489.380767822266 804.865044911702 26711.5961538462 25498.002 6664.03578947369 13015.2053777778 5454.45550000001 10008.2323846154 [1256][M+4]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M598T482 26.5831809258852 1.24694310837431e-05 0.00216450216450216 0.000143167091065984 0.00565386624040257 1 1 1 1.8751236915937 Sc:Vv 0.201880519902608 0.162769385418647 up 13372 M598T482 598.136013384403 598.13314180782 598.13815604863 482.3915 476.606 484.805 16 16 9974 1255.61092703683 1147.32285714286 784.319999999995 678.566907610212 930.278094951923 183.349836077009 9219.7615263158 7178.10769230768 6062.17966666668 6436.20070588234 6994.56500000002 5770.7473846154 7213.91883333334 4128.34776923077 2342.51322065081 789.296378580729 565.419940655048 653.856288364955 385.822195870536 2748.71418863932 31793.5527692308 31303.7453333333 12405.4162631579 23937.4557058823 15432.6571578947 26166.7601111112 [M+K]+ 559.172 131 5 89 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M599T297_1 0.0996373484072156 0.00133905587904936 0.00216450216450216 0.00416488888094798 0.00565386624040257 1 1 1 1.39888483423352 Sc:Vv 0.289708989709112 1.28892199525852e-08 down 13385 M599T297_1 599.17962308099 599.174699079598 599.182500245628 296.688 294.582 298.058 15 15 25780 94847.8242500002 16826.753125 110721.92 13746 49420.7999999999 38100.7236842105 10647.1323529412 22518.1727368422 23406.3026666667 21707.4511111111 22169.6062500001 19761.15 19537.6964705882 32023.8305882352 5505.04499999999 2829.40262499999 11504.1006622314 6523.34378051758 3306.7635945638 33360.8214378357 7907.67734841739 6606.22980117798 5609.10292053223 6327.08228874207 11151.568513758 8554.66475183824 [1260][M+2]+ 53 6 70 TRUE TRUE 0 0 1 0 - - - - - - 2 cyanidin 3-O-(β-D-xylosyl-(1→2)-β-D-galactoside);cyanidin 3-O-β-D-sambubioside CPD-15012;CPD-16535 2 Cyanidin;Cyanidin C20468;C20490
M599T317 12.3837587620881 3.20667073921156e-06 0.00216450216450216 6.05433459158652e-05 0.00565386624040257 1 1 1 1.5579563998268 Sc:Vv 0.22072594965913 0.220306384049247 up 13395 M599T317 599.264808921164 599.256535583239 599.267196735978 316.706 308.662 319.756 14 14 8218 2493.26477471713 2272.37210736956 3354.50986961082 3199.42370096842 3662.14450836182 1362.26588657924 14266.882 15096.3988461539 15697.6794074074 17657.135 13422.2666666667 13319.9319354839 9261.60917647057 19613.2198064516 2964.29441724505 3771.60124037001 2556.40333333333 3268.86869303385 945.911458333333 3748.51695093615 37743.283 60700.1347826086 56507.2496153845 17051.36 33509.5592592593 58603.5642580645 25 1 69 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Tinyatoxin;Atractyloside C09201;C17866
M599T320 0.323465686313538 0.00304354967263409 0.0151515151515152 0.00791294245122305 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.09937584235203 Sc:Vv 0.257476786576784 0.0378606529969056 down 13389 M599T320 599.206166235881 599.199668736671 599.20974320554 319.689 310.555 323.065 22 22 41335 38483.9466666666 55565.6533333334 93718.8836666667 48332.8282105262 43721.1331578947 37619.8951764707 29594.1193333333 29425.22825 33991.4113846155 46154.5274999999 46382.9512040816 30242.4676923077 23366.2000000001 42161.46 17614.5009999999 23412.0822666667 38849.4757894737 24755.4545454545 13187.4771428571 41245.2045652173 8252.05817647058 37928.7453099301 8030.3052631579 15671.1084846048 7216.45252589176 14126.5169677734 [1267][M]+ [M+K]+ 560.244 25 11 184 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chloramphenicol C11726
M599T36 12.3945836127949 0.00655739621979033 0.0151515151515152 0.0146876180903172 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.30760928560456 Sc:Vv 0.232793782138398 0.218287585461698 up 13399 M599T36 599.408443023158 599.404515835475 599.411096152404 35.523 33.572 38.93 22 22 26580 968.770632743835 3435.06557142857 777.18620075899 2304.68107390404 978.717875 2776.09225273132 4524.501 3187.02913333333 3214.992 3257.30416666667 2992.02428571429 4267.739 2419.3 4688.4705882353 32445.8084054054 10263.4077 9178.515 10515.8108461538 13782.930952381 5793.43283333334 3082.8351 10536.972 43977.6019411765 100137.739083333 12463.09 27936.35 60 1 339 TRUE FALSE 0 0 1 0 - - - - - - 1 3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate 3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE 3 4-Ketomyxol;3-Hexaprenyl-4-hydroxy-5-methoxybenzoate;2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone C15928;C05313;C05805
M599T39 82.8924439737257 2.77958432923173e-08 0.00216450216450216 3.33465030191606e-06 0.00565386624040257 1 1 1 2.10105788376771 Sc:Vv 0.478534571014223 1.72091120013386e-08 up 13387 M599T39 599.187656692904 599.185915053326 599.188727769715 39.182 38.168 42.666 13 13 63336 2995.07973210952 711.236521244049 2010.2673861855 2461.8138071696 1817.63146686554 2266.14946208281 11540.3588333333 42175.7865789474 52123.568 51500.5105263158 58597.80184 51069.865 34834.7688928571 91889.5616666667 2078.84347098214 1423.61940383911 2258.07839902242 1760.27085389031 686.071450975206 2669.6545976003 47584.3236842105 158659.215 161389.639368421 269227.956705882 229785.933809524 239017.6194 [1265][M]+ [M+K]+ 560.224 8 8 348 TRUE FALSE 0 0 1 0 - - - - - - 2 cyanidin 3-O-(β-D-xylosyl-(1→2)-β-D-galactoside);cyanidin 3-O-β-D-sambubioside CPD-15012;CPD-16535 3 Labriformidin;Cyanidin;Cyanidin C08870;C20468;C20490
M599T469 12.6253350430853 0.000380835253303515 0.00216450216450216 0.00158438785318097 0.00565386624040257 1 1 1 1.30471035019598 Sc:Vv 0.622977521443901 5.69665622837931e-08 up 13380 M599T469 598.992582530791 598.988502872617 598.999770214398 468.904 467.266 475.98 13 13 8326 1652.45972527398 272.286905389083 833.628021240234 2228.82272727273 1313.80861918132 1277.42145739104 4819.9232 10333.8273684211 26480.9 34785.1405000001 43583.5933333334 21080.04675 8779.33835641961 34919.8928000001 514.508459472656 661.561757867987 330.881951583059 574.31585984003 366.925241088867 632.291015625 15672.403220339 6352.90115195826 4953.03249999999 2408.36652631579 4933.33555555556 8330.125 [M+K]+ 560.027 37 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M599T489 51.127255099442 1.95278123372161e-05 0.00216450216450216 0.000191005399042138 0.00565386624040257 1 1 1 1.99909751561434 Sc:Vv 0.188163300538853 0.11635333837933 up 13381 M599T489 599.083845825835 599.082588935024 599.085490710123 488.8 483.047 491.885 13 13 23143 984.588249206543 875.651663387523 674.422649383545 783.334736543543 615.305871963501 635.123039245605 9424.74881250003 6195.35057142859 7032.00916666665 7662.07368421051 7950.5938 6023.56511111111 5931.91749999999 5086.73906249998 1234.35758249383 925.411580403646 938.674621582031 640.237527286305 426.378724839952 1450.38042534722 58013.3995263157 65705.446888889 10412.6916666666 70651.1990526317 20977.1099999999 27666.1059473684 [M+K]+ 560.12 183 4 180 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M600T39 34.8975953339595 1.5177157827339e-06 0.00216450216450216 3.74083531605922e-05 0.00565386624040257 1 1 1 1.86630718199871 Sc:Vv 0.493814484693285 0.0385215069404594 up 13408 M600T39 600.190848263645 600.189385531943 600.192540191849 38.963 38.168 42.666 13 13 23995 669.041542726404 0 604.809260474311 1229.85962677002 824.225997209549 713.296972611371 3644.04305882353 13687.7464285714 16987.726 19347.0639375 18858.1085 17502.615625 13117.6470588235 32567.6057894737 944.239040556408 861.681897481282 1127.35290213192 640.020423664766 629.044143676758 582.10319519043 13825.2063157895 48905.4300952381 51559.862631579 91323.4494444444 77799.984 81228.0063 [1265][M+1]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Asperuloside C11655
M600T410 0.372440626776835 9.18148732347872e-07 0.00216450216450216 2.67194916985493e-05 0.00565386624040257 1 1 1 1.02870692537665 Sc:Vv 0.0400876333033396 0.0399825963125776 down 13412 M600T410 600.226145491657 600.222932236764 600.234812270095 410.4065 408.937 426.805 18 17 3227 9890.23588235291 9538.56 10580.1952941177 9914.45514285716 7875.58199999997 11662.8458823529 8032.11090000001 8599.66491699219 7852.61483333334 7296.29999999998 7917.44000000002 7843.74910000001 7595.96338888888 7718.15119844324 4671.60800000002 4282.5382270813 11218.5818947369 5311.0724347826 4147.628 9110.06606249999 6355.83059692383 4117.26822509766 5508.33327636719 4030.80043029785 4322.33815383911 4632.50112533569 111 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M601T253 12.3525801667746 0.000780872924816012 0.00216450216450216 0.0027446107554744 0.00565386624040257 1 1 1 1.37548742327764 Sc:Vv 0.123155266268219 0.119836090249621 up 13430 M601T253 601.280916574143 601.27827476317 601.282567227421 252.596 227.437 263.191 19 17 25283 7725.08196166992 5590.9744644165 9040.88826718538 3510.56277777777 6686.4578108354 3239.47714285714 66138.0409014084 48092.6986666667 50388.1419130434 52226.262137931 48271.75 62041.9003636364 52375.3740000001 45652.4070399999 4757.15538461539 7082.04574584961 10904.2203979492 3162.48913043478 3715.33785185185 6347.37963867188 208962.741366667 175823.627571429 18973.5357275391 83263.5379230769 28551.5912670898 61088.9999999999 [1274][M]+ [M+K]+ 562.323 52 8 313 TRUE FALSE 0 0 1 0 - - - - - - 1 2'-O-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone CPD-14632 1 Carpipramine C12896
M601T276 0.116573534507182 0.00312776283398728 0.00216450216450216 0.00808200167894252 0.00565386624040257 1 1 1 1.53364597390725 Sc:Vv 0.608440597568078 0.142909073365771 down 13425 M601T276 601.161856216513 601.156087236312 601.16578005115 275.9495 274.016 282.669 18 18 7177 21462.848 9879.9795 19998.2717142857 12302.7419444445 14625.36775 17927.5667142857 4762.04917647057 4736.17981249998 4851.85446666667 10322.846625 9045.84626865672 10063.4692631579 10735.0535000001 21677.020875 13111.9787826087 12034.6178823529 6979.90199999999 10743.3952941176 3789.49088134766 32825.3703529411 4970.78796386719 4319.28414306641 547.935287475586 4803.51900227865 363.520074462891 4167.77664987664 [M+Na]+ 578.176 45 3 59 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M601T313_1 0.0329229920955749 0.000439734546707952 0.00216450216450216 0.00175968654378672 0.00565386624040257 1 1 1 2.05352944101984 Sc:Vv 0.468006339398983 0.145858623432461 down 13420 M601T313_1 600.627848690628 600.624355895926 600.629959019418 312.962 311.114 315.235 20 20 52539 133835.801666666 52429.9445384613 42412.1487500001 51229.1933333333 119853.154285715 65339.5753333331 31346.28284 17419.9799999999 27233.4195000001 21420.7949999999 12489.9430769231 29767.7462727272 31301.8968888889 2983.64027272728 22158.22 10501.3375 13173.523125 8486.75849999995 159473.82 41992.3881333335 3759.00718550249 328.838778409091 849.276346842448 3252.42944890803 571.11220296224 2826.44813537598 [1272][M]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M601T313_2 0.172829939055968 9.39823973073226e-05 0.00216450216450216 0.000566351125136951 0.00565386624040257 1 1 1 1.31626132944342 Sc:Vv 0.309523498604002 0.110734415027343 down 13424 M601T313_2 601.129394460658 601.12350680394 601.13208300958 313.132 295.226 315.929 23 22 40798 104904.00625 38874.3446111111 39329.1721052633 45165.8390714285 84513.9612777779 51367.0568125001 25333.3567500001 18335.5903529412 24987.2916666666 21466.1734736842 16623.4142631579 27286.5655555556 21842.745 7251.8553846154 15236.0371428573 10881.07405 15607.6533333333 10491.9494117647 121158.601473684 36614.2635625001 11967.9114929199 7214.20437825521 4611.94499999999 10532.3146275112 3371.9802631579 11620.7108688354 [1272][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M601T332 0.178320844651421 0.000227105097354118 0.00216450216450216 0.00107707730116675 0.00565386624040257 1 1 1 1.2565940268759 Sc:Vv 0.358673905338512 6.87050469803977e-08 down 13421 M601T332 600.792392378815 600.786775576262 600.798059104625 332.293 327.038 336.013 14 14 1122 5021.65714285713 3843.44328227796 3057.88748148148 1940.42566666666 3651.41563335218 4320.93857142857 4264.23920000001 3195.01777285621 1635.28558333334 2422.32894736843 2989.07892857143 1339.437 4135.48216970343 2851.94416246916 3318.96398925781 3954.76455688477 2931.84 1554.39141176471 678.188000000003 3819.95789252387 745.436181818184 2161.57437776264 2601.75432707134 2713.02429199219 1101.24272727273 1403.26904347826 [M+K]+ 561.827 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M602T254 7.35997368188681 0.00318516215637817 0.00216450216450216 0.00819609355932112 0.00565386624040257 1 1 1 1.21264719168542 Sc:Vv 0.149854473960413 0.0482480595366432 up 13441 M602T254 602.284170290677 602.277701716916 602.286496851468 254.0515 252.295 263.529 14 14 7860 1607.11325 3443.28568318685 2455.51529411764 4960.65393778483 3920.79795292446 4182.16917473929 14110.5177 17179.7511666667 17019.2175 21622.7364705882 21648.4241666667 19023.6863870968 20049.1561290322 19849.5402679443 3941.51226348877 4925.17400469099 5917.8874206543 2875.95311246599 2569.33349504142 5043.92579598262 66181.7749999999 59269.5170370371 9698.39774445565 31529.6580645162 6305.4 20820.4768695652 [1274][M+1]+ 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fumitremorgin C20564
M602T313_1 0.0496430762554078 3.14396495511197e-05 0.00216450216450216 0.000270201724979908 0.00565386624040257 1 1 1 1.8549018367326 Sc:Vv 0.448068653470109 0.214900641003081 down 13434 M602T313_1 601.629877141333 601.619313158914 601.631724137013 313.0305 311.114 318.211 20 20 24137 63942.9858461537 20260.4809 21975.55792 26727.8666666667 47687.5204285714 27060.7251428572 16758.7070588236 7717.53777777778 12576.8648 9396.49886666668 5107.31428571431 14291.7532307693 13342.1899999999 3322.79730224609 11520.3972727273 4071.87818181818 8165.45446153847 5229.34999999999 69114.8490000001 20876.9811111111 2853.91599999999 1339.21872965495 731.621821085612 3137.84164428711 663.85505089393 2249.99715677897 [1272][M+2]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M602T492 0.260464412966817 0.00109858044847693 0.00865800865800866 0.00356205469739197 0.0176845392272772 0.944444444444444 0.75 1 1.0366534665969 Sc:Vv 0.313237431421929 8.06401925712374e-09 down 13437 M602T492 602.197086376184 602.193183217114 602.199225207328 492.143 489.977 498.516 23 23 4599 2865.105 8579.691 8205.42616666667 5253.95192307691 5161.07666666667 2488.64 16297.6275 8507.43336842105 7409.14778947369 8302.22887096775 7938.76722222222 7625.53473333331 8883.4252631579 6934.20666666666 5786.46845454545 4325.92200000001 5013.41414285714 6906.11999999997 1993.15349999999 6154.17360000001 5308.21666666668 1713.21514892578 1905.80419354838 1262.45633748372 1610.74285714287 1405.17313711984 [1273][M+1]+ 85 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M602T508 0.161982681416829 4.69976403138901e-05 0.00216450216450216 0.000350826195028829 0.00565386624040257 1 1 1 1.38037458832666 Sc:Vv 0.251072813300773 0.223641752362343 down 13442 M602T508 602.301406986705 602.293715339816 602.303586003497 507.688 493.777 520.647 31 26 7344 48661.3204516129 34992.2649999999 60752.8785999998 24513.5004545455 17331.6481818182 21101.2624347826 20632.572909091 16445.2645 21839.7131694915 17847.3086060607 16351.3913043478 18295.4187966102 7890.17111111107 14491.79 6592.83847619046 12575.8914054054 13115.918 7290.99513235293 6377.50615384615 22992.6902608696 6998.93761764705 5199.49687499999 2209.87000000001 4582.6285714286 6155.57131034482 7673.67677272731 [1275][M]+ 180 5 118 TRUE FALSE 0 0 1 0 - - - - - - 4 (3E)-phytochromobilin;(3Z)-phytochromobilin;15,16-dihydrobiliverdin;bilirubin CPD-15004;3Z-PHYTOCHROMOBILIN;1516-DIHYDROBILIVERDIN;BILIRUBIN 5 Penitrem;Bilirubin;(3Z)-Phytochromobilin;15,16-Dihydrobiliverdin;12-Ethyl-8-propyl-3-vinylbacteriochlorophyllide C20795;C00486;C05913;C11630;C21428
M603T223 11.8586457015123 9.62949719191696e-05 0.00216450216450216 0.000576446020801261 0.00565386624040257 1 1 1 1.37194943768824 Sc:Vv 0.476597965410268 0.270667996330637 up 13455 M603T223 603.238393465303 603.236841788876 603.244405106496 222.6555 217.365 227.437 14 13 15664 6009.77534664378 3547.01836788293 4624.68667864118 2485.11696403257 2747.29311186692 3948.83108792986 11113.7375 13792.3727058824 13608.0264666667 43559.9581666667 30557.9360487805 31943.8266666667 32117.4451276596 40242.82925 2898.1982421875 1741.33863514867 3325.96514423077 2047.43735793541 888.104844156901 5029.29962158203 63209.7657096775 102465.012120401 14544.5845151515 78361.8730285714 30803.8038095238 54929.9051538461 164 8 28 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Montelukast C07482
M603T275 0.155086477984661 0.000386719017534472 0.00216450216450216 0.0016024291056628 0.00565386624040257 1 1 1 1.45223256195767 Sc:Vv 0.755784060181222 0.204907243785767 down 13450 M603T275 603.168921024927 603.163324290798 603.172916935254 275.1105 273.623 277.029 18 18 13670 26177.8118 13464.578 15724.286 34339.4601111111 31286.5225 43107.1247368422 41171.273882353 22374.4484444444 5597.41339432566 9851.56257142857 6787.02769230768 13036.4889285714 11930.1204166667 9443.77661132812 20107.3792941177 13165.1452307693 15290.86 21684.5243125 10206.7821470588 41304.5383529412 5389.24547262753 5170.73906792535 4258.89844767253 17415.1453471937 1642.0907156808 5172.14975457442 [M+Na]+ 580.177 15 3 110 TRUE FALSE 0 0 1 0 - - - - - - 2 narirutin;naringin CPD-7059;NARINGIN 6 Mulberrofuran;Naringin;Narirutin;Cascaroside;Naringin;Cascaroside C08928;C09789;C09793;C10307;C16423;C16799
M603T320 4.03278307079242 0.000833567366039202 0.00216450216450216 0.00288837356985644 0.00565386624040257 1 1 1 1.12446486038382 Sc:Vv 0.201548675841767 0.200338326118343 up 13454 M603T320 603.224560179618 603.21745407644 603.227016018048 319.579 314.615 322.883 17 17 25146 4837.52666666668 11544.8422822498 5881.92749999999 8499.05097961426 12123.6885245187 3529.071 25297.0080416666 30819.43548 26063.475652174 16568.5210526316 26846.819 34697.674 23208.2682352942 26698.2708571428 11593.3852873303 8644.96979050409 8855.06299999999 9485.49140930176 6057.35031563895 11056.5751342773 60932.5449600001 43715.3733333332 23201.5256521739 85012.5351111112 25547.8392417214 27267.1834782608 [M+Na]+ 580.235 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M603T340 9.0512351815719 8.4070294135044e-07 0.00216450216450216 2.50776090202279e-05 0.00565386624040257 1 1 1 1.44882803861914 Sc:Vv 0.284865603002817 1.54614700812587e-08 up 13446 M603T340 602.965449430254 602.961988259738 602.973883038997 339.729 335.384 353.767 17 17 4344 759.534705528846 602.322920579177 1126.09370304988 461.394425455729 1306.58888888888 689.972658793132 2475.73433333333 5983.37808333334 6333.9885 3713.58750000002 3555.78999999998 5395.72199999998 5240.29363636363 4774.0642631579 962.765999999995 906.260723407452 1350.63846153847 818.497218540737 429.898822490986 865.235018216647 11346.93 13897.6471052632 5987.7415384615 12999.8 6240.41684210525 12771.3821052631 136 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 HLo7 C07596
M603T35 23.4332295123097 2.10468849233086e-05 0.00216450216450216 0.000201669295878842 0.00565386624040257 1 1 1 1.68347140207527 Sc:Vv 0.115882776054883 0.112819492489076 up 13457 M603T35 603.289863890038 603.287258190207 603.292609883435 35.0465 33.572 40.563 16 16 20490 2075.97615384615 0 1585.64617438065 996.964602319818 386.298078649184 2136.35941314697 30832.4691818182 37100.5056818182 36197.5026315789 33279.8563636364 36679.6280952381 27008.8 38608.4752173913 34899.15 2041.6725 1445.32825710899 1268.74566750777 1635.60626973046 1224.08850418894 1766.65481145758 119772.26275 87852.4527272727 32347.8740869565 25480.8153 38366.1294117647 56965.6164761905 [1277][M]+ [M+CH3CN+Na]+ 539.274 [M+CH3CN+H]+ 561.256 34 5 21 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M603T508 0.0649123424573926 1.65406000505984e-06 0.00216450216450216 4.00964607824505e-05 0.00565386624040257 1 1 1 1.75859947615894 Sc:Vv 0.37173491479641 0.207606596761588 down 13460 M603T508 603.304483818511 603.301917319994 603.307033099562 508.03 501.884 521.76 19 19 2734 13432.9189090909 13965.9986666667 19965.3666666667 7901.67060000003 5638.19733333336 6376.73694736843 7624.25309090909 3339.06127929688 5345.26276923078 4639.38400000002 4930.54105263158 4367.18915591033 4705.99074401855 9483.82635294121 3016.00909423828 4040.22494117648 3114.68636252663 1618.14 1629.17529411765 4410.10052631579 1205.34444444446 920.882237243652 1751.40031578948 779.271114573759 2368.93300000001 1791.42307692308 [1275][M+1]+ 180 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hordatine C08308
M604T35 21.4480198165777 7.44207804835043e-06 0.00216450216450216 0.00010342377259392 0.00565386624040257 1 1 1 1.6428114767037 Sc:Vv 0.0813771132703135 0.0294588339245727 up 13466 M604T35 604.292334666585 604.288925463874 604.293810133656 35.0465 34.074 37.725 14 14 9152 830.198033650716 175.896879553795 1176.30816740739 628.856022410923 730.280820061179 876.205697377523 14333.106 13255.0773333333 14351.7553888889 13610.5545714286 13822.9738095238 12414.78 13719.2925 15713.99832 1343.43048286438 839.232649803162 720.039625167847 568.989637268914 477.827514648438 1625.07955042521 47410.2063157895 34402.4672727273 10832.9111 10281.9522352941 12528.7328571429 25041.5351052632 [1277][M+1]+ 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Irinotecan C11365
M604T473 0.13723967769969 3.02992603186715e-05 0.00216450216450216 0.000262899190824075 0.00565386624040257 1 1 1 1.40337600093798 Sc:Vv 0.15998211674207 0.0680853508128618 down 13463 M604T473 604.206961561961 604.203350863899 604.208943812774 473.4935 470.905 475.98 20 20 4821 7174.23000000002 4190.76913333335 6977.81842105261 7755.32435294115 9466.85296551723 18871.1531249999 10530.814125 8232.31344444446 7808.6444210526 8789.41500000003 7197.344 6531.46516418457 7193.27840000001 9638.82385185184 3583.7724 3230.09051851852 4266.03272727273 8653.44235897435 1917.39428571428 1959.49714285714 2432.1594543457 3024.21986219618 1741.98298734777 1606.32299804688 1313.14352941177 1779.77918667263 [1278][M]+ 115 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Amarogentin;Phyllanthostatin C09767;C10870
M605T315 0.0767775121780806 0.000163165249785349 0.00216450216450216 0.000844855751278243 0.00565386624040257 1 1 1 1.73359306586291 Sc:Vv 0.440372908104982 3.96842987830296e-08 down 13473 M605T315 605.12235158967 605.115851801902 605.126680027042 315.467 295.403 320.935 28 23 27402 71177.7754545454 61768.1999999999 27751.5680000001 80606.6384444445 78947.4750000002 50789.7882105262 57993.6202105264 58715.5313999999 40803.4838285714 27096.8311428571 18983.596 26247.4804705883 36913.433142857 16787.8160377358 41797.683 40029.5401851852 50202.6234999999 50254.4586206897 33956.4776399999 46602.3168750001 20043.6860720317 2015.73972727274 8426.2163773585 16620.8273381772 6439.92624023437 8101.30486956522 [1280][M]+ [M+H]+ 604.115 36 5 233 TRUE FALSE 0 0 1 0 - - - - - - 1 3,6,7,2',4'-pentamethylquercetagetin 3'-O-β-D-glucoside CPD-14864 1 Jamaicamide C18212
M605T339 15.0126152452791 6.08821914779484e-06 0.00216450216450216 9.08365387317562e-05 0.00565386624040257 1 1 1 1.71950481349179 Sc:Vv 0.221720872510923 0.162785351906127 up 13470 M605T339 604.963605889798 604.958269140849 604.969130408284 339.2545 323.693 341.1 14 14 2392 132.418246182528 185.497417103161 324.451904296875 63.4273020426432 135.598627263849 261.145239257812 1269.826 1593.97333333333 1345.825 1840.45812500002 1053.97499999998 1755.33625000001 1898.87857142857 1986.57092307693 914.119800000001 1017.64286665483 181.7705078125 643.677556818182 316.015092329545 1055.15810324929 4126.22999999999 6589.37953846151 2809.57249999998 7011.93835294117 2515.57000000001 5110.65764705882 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M605T36 5.21942954890012 0.000610211723305569 0.00216450216450216 0.00227826587199224 0.00565386624040257 1 1 1 1.15230462006213 Sc:Vv 0.235455376968375 0.217366506971722 up 13481 M605T36 605.299902397553 605.292499292452 605.305043646102 36.176 34.231 41.224 13 13 2840 945.780000000001 767.198467254639 1391.12542215983 1448.592716762 1163.1389465332 1488.96836607797 5156.34042105263 4198.9006875 6451.99966666667 6481.88 7233.9255 7434.21733333333 4514.712 7685.83588235294 3054.23008952421 1206.93219239371 2351.21499334063 854.870760100228 1326.40362058367 1065.35446275984 15780.507 11359.2010666667 8940.15278012412 8960.56460952759 2531.1 8644.7294 60 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Cerbertin;Lanceotoxin C08857;C08873
M605T45 28.0415690009917 0.000316762261178282 0.00216450216450216 0.00137776513114552 0.00565386624040257 1 1 1 1.58894815206992 Sc:Vv 1.23730841920492 0.206575666015531 up 13475 M605T45 605.198217952812 605.196133352965 605.203118385204 44.755 41.608 55.68 16 15 78672 5573.7165 2363.37504386902 1806.57692307692 4943.85661538461 10413.8545714286 2189.68846153846 8511.35175 29410.9496470588 24814.0134 36282.4851641655 37936.0263701046 21815.0411111111 20565.8444444444 174455.9056 2613.233 1058.99086994595 2363.89725 2479.9613111284 77.8660192489624 2962.89318017399 20193.089422226 394235.478 349311.206666667 84494.0940449238 469567.874681818 254707.433837891 [M+K]+ 566.235 79 8 139 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M605T452 0.302641333104648 0.00308517980943606 0.00216450216450216 0.0080001012394221 0.00565386624040257 1 1 1 1.1036374866888 Sc:Vv 0.502582541938913 0.0627060012361048 down 13471 M605T452 605.007998652355 605.005019634753 605.011898866958 452.4275 441.867 454.497 18 18 1409 4907.87068750001 2278.76875 4126.65823529412 1914.7705078125 2661.47458823529 3560.02639999999 5123.795625 4601.67757575758 2390.31446838379 1895.91038004557 1342.9832824707 3185.07874193548 5032.17019354838 1371.86982625326 3001.83125000001 3678.4046153846 2925.73399999999 2187.95629411764 1825.41333333334 3616.13333333333 2291.57943115234 954.666666666667 1951.583203125 3394.41666666667 2599.50202723912 1785.72142857142 [M+K]+ 566.047 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M605T467 4.24201965594573 0.00939295152783805 0.00216450216450216 0.0197413176819435 0.00565386624040257 1 1 1 1.00272454562586 Sc:Vv 0.404194307711872 0.234683850440492 up 13482 M605T467 605.310950249076 605.301963923054 605.314431143527 466.5355 449.561 468.825 16 16 6240 1567.29375985953 2836.39566548665 2288.95012500001 2633.67179652623 2096.50176923077 1269.82678926908 4925.70992307692 2789.77262056791 3289.74385714287 3324.21428571429 5523.72371428571 1594.38750000001 1856.66082528921 4192.30457142857 2142.47169230769 1302.53094482422 2216.37329999999 1742.41005452474 700.319026402065 1701.72897338867 26045.5658823529 11280.132 5286.55999999998 3998.82823529411 8902.24166666666 9014.81263157893 64 1 69 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 5-Oxoavermectin C11978
M605T474 0.199972558568573 0.000864144489677715 0.00216450216450216 0.002965059317579 0.00565386624040257 1 1 1 1.22242563756573 Sc:Vv 0.320237153972268 0.115543836655313 down 13478 M605T474 605.208618057935 605.206003237017 605.210594768893 473.847 471.007 476.378 13 13 1383 3231.6177368421 1189.93200000001 2032.92642857144 1953.15938461538 2759.4 6934.36382608695 3499.17747058824 1952.26537500001 2070.37150435014 1874.13157958984 1681.48065185547 1308.22034912109 1825.374 2814.70909090909 875.54081587358 866.17142857143 1197.47183837891 1334.35472727273 665.470669833097 641.064285714284 1251.61418762207 1316.93590198864 1887.43977355957 571.536295572917 1258.77278553356 1381.90776478161 [1278][M+1]+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M606T315_1 0.275846154598167 0.00561124521476834 0.00432900432900433 0.0129127833215955 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.02271513250706 Sc:Vv 0.542156695531361 0.195915074022304 down 13486 M606T315_1 606.078517258381 606.075257710449 606.084646553506 314.513 312.255 317.613 17 17 4935 5762.45999999998 8496.26105263161 20908.7331510845 8688.6632 6841.43703703703 7395.92 22727.22 18771.112 7977.8439 3861.65999999998 6148.48269230769 10242.9284 18160.9279523577 9514.99250139509 12825.456 10217.67888 13444.86 10611.7179333334 11372.5549333334 7384.62214285716 14784.9254013062 8364.24380347842 5537.88720703125 11691.7405427632 6203.94559733073 9090.75317382812 36 1 259 TRUE FALSE 0 0 1 0 - - - - - - 4 GDP-α-D-mannose;GDP-α-D-glucose;GDP-β-L-galactose;GDP-β-L-gulose GDP-MANNOSE;GDP-D-GLUCOSE;GDP-L-GALACTOSE;CPD-7078 6 UDP-2-acetamido-3-dehydro-2-deoxy-alpha-D-glucopyranose;GDP-mannose;GDP-glucose;GDPhexose;GDP-L-galactose;GDP-L-gulose C20849;C00096;C00394;C01581;C02280;C15925
M606T315_2 0.103505412443033 1.49612001775415e-06 0.00216450216450216 3.71094579087248e-05 0.00565386624040257 1 1 1 1.61576480015241 Sc:Vv 0.410806418823733 8.3461996206365e-09 down 13488 M606T315_2 606.125848439773 606.122579188265 606.131191428137 315.334 305.145 320.935 21 20 5468 27183.8712121212 14216.1500000001 12183.4842307693 24908.8066666667 24716.09375 20668.1843103449 21647.8777446809 23547.8934 17682.0177168413 12187.2117142857 7716.30300000001 7303.18545454546 17765.2896585366 10028.3053255948 14804.4356363636 11691.5104 15749.647 14874.3757142857 9150.3907368421 16078.4 15297.0878034319 5062.11428571428 5662.29572088068 12463.0626281738 6239.87870511142 6325.72058823529 [1280][M+1]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pelargonidin C16288
M606T32 11.292128615816 0.000235954168847743 0.00216450216450216 0.00111097843938443 0.00565386624040257 1 1 1 1.49130934238686 Sc:Vv 0.302665899998959 0.279626160770869 up 13493 M606T32 606.455653610658 606.452355831004 606.459822115131 32.359 31.025 35.229 25 25 36327 679.209 7221.41538461538 1087.255 2524.37 1457.95 3040.3645 3473.01666666667 2769.12333333333 4423.6125 3001.71666666666 2747.7 2335.11333333333 1377.2996 3158.53 20803.0313636364 7587.08633333333 7042.49711111111 14084.7 14489.4915454546 1559.04166666667 9721.44171428571 29094.3383076923 61303.9624938965 28343.303 40233.1823529412 27635.2246153846 [1283][M]+ [M+CH3CN+Na]+ 542.449 [M+CH3CN+H]+ 564.431 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M606T336 0.23947892831941 0.00910352189474094 0.00216450216450216 0.0192258140679844 0.00565386624040257 1 1 1 1.17454614552428 Sc:Vv 0.190629358449308 0.0917662007152069 down 13485 M606T336 605.865029834623 605.861283914978 605.8693259855 336.456 334.686 338.104 17 17 1220 2693.17980000001 1372.44961929321 2231.57372727272 4238.10805263157 4514.94476190475 3164.7181818182 2477.22975999999 2612.04023529412 3020.16875000001 2749.14142857144 3569.04580645161 3467.58872727274 4185.42529655905 2976.09375 2325.42975675676 3066.06503703704 2596.39640625 871.194000000003 1086.74745559692 2754.56000000001 117.785472869873 731.891824822677 1466.2725 1801.9344329834 621.633711965461 932.678816851448 [1279][M+1]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M606T38 4.57892378902956 0.000106222178611826 0.00216450216450216 0.000617256139246959 0.00565386624040257 1 1 1 1.2407552875869 Sc:Vv 0.210916616554942 3.27506189817073e-08 up 13492 M606T38 606.289403323706 606.284596496673 606.295599883029 37.596 34.675 41.935 13 13 2050 678.881381716047 297.65421295166 677.111448669434 1026.09875815255 803.952231773963 825.126822335379 3564.60076923077 2197.04366666667 2818.629 3236.71 2897.63231578947 3140.15 4275.51113891602 3950.21785714286 1458.78451179056 1223.02578175863 1416.23876063029 1125.15069020589 1568.88234165737 540.849853515625 8199.451 8032.512225 5916.81172222223 5916.75095 7281.104 6136.07111111111 [M-2H+3K]+ 491.418 [M+2K-H]+ 529.374 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M606T451 16.628082111558 0.000248933562461642 0.00216450216450216 0.00115134220844277 0.00565386624040257 1 1 1 1.65480640239721 Sc:Vv 0.475969082471414 1.05461663629605e-08 up 13487 M606T451 606.091177833465 606.087422401874 606.095378009679 451.154 440.118 452.978 17 17 5126 485.641599999998 2281.39453125 4245.84578947368 1438.16562167081 1743.37668355306 772.409024325284 7008.8253333333 9277.78529411763 8273.80950000005 9022.67153846158 11001.7188235294 7112.63333333335 1737.978 15837.7266666667 1426.53297932943 1465.56999345259 5158.10666666667 926.246704101562 882.816195401278 2099.66795210405 10873.3821428572 20275.052 2887.90285714286 7686.84475000001 9385.36666666669 9987.43027272728 [M+K]+ 567.129 29 2 29 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M607T147 7.0681696008031 1.00398483749549e-05 0.00216450216450216 0.000125040781085111 0.00565386624040257 1 1 1 1.21152316025331 Sc:Vv 0.275228584346441 0.275527610355263 up 13504 M607T147 607.200035309058 607.191955573784 607.201050630833 146.867 134.353 153.567 13 13 15824 14058.8384676847 15500.3266185604 10339.7873459968 13359.7799557968 13733.5969356961 18293.1775278985 73872.1171746032 89497.6485892857 92498.9748331706 74295.6623142857 32420.9568095238 98885.4310294117 67277.0411515151 68238.3245517241 14687.0423439427 6072.63963705806 7117.36079166668 10596.285949031 2436.91442316229 14831.7612906977 170647.256402857 91679.5073333334 101758.435692308 77424.4315384615 221078.360829268 129127.631233333 [1281][M+2]+ 21 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 6-methoxypodophyllotoxin 7-glucoside CPD-16747 1 Novclobiocin C12473
M607T316 0.237198890104806 0.000161242329027596 0.00216450216450216 0.000838816841759933 0.00565386624040257 1 1 1 1.24531975349029 Sc:Vv 0.421331045129722 3.75842611888736e-07 down 13500 M607T316 607.132257580462 607.12422188106 607.136539659602 315.6305 307.26 320.935 18 18 4443 21842.8225355882 10593.8541176471 13998.3370833333 13049.2236111111 19009.0216666667 22064.3546400804 23540.0994230769 21084.5078571429 22491.4235866667 7592.62499999998 4729.16399999998 18649.7629650879 19372.6313664363 13397.7478430176 26739.7845892857 10484.585 16038.426 15592.2 7846.95200000001 26322.2627027027 20819.8224865723 11692.5178125 4324.11444444445 15402.7619043986 8025.27249999999 8413.07727272727 [1280][M+2]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 SN38 C11376
M607T373 0.251100622384907 0.000125228943538285 0.00216450216450216 0.000698442452172495 0.00565386624040257 1 1 1 1.01348204557912 Sc:Vv 0.343786934782473 0.297007395859023 down 13498 M607T373 607.082230983636 607.077417554657 607.085693795647 372.929 369.346 383.693 21 21 4443 49977.5015384616 18664.9666666667 19642.29508 19354.44975 24129.7230769231 24685.732972973 6754.90610526313 5909.48205882352 11767.74 9874.3 8216.38428571426 7248.11199999999 3540.38941176471 6219.825 6957.7577333333 9079.22686666666 12072.852 22899.2344897959 22226.9117204301 22907.9634545455 7554.76404785156 6811.92603125939 6872.29524658203 5004.30461538463 6508.37763671875 6031.57631835938 [M+2K-H]+ 530.162 3 1 31 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M607T396 0.191533210625975 0.000482557691724859 0.00216450216450216 0.00189556658256237 0.00565386624040257 1 1 1 1.13897989835835 Sc:Vv 0.471334342043328 0.149991975037745 down 13497 M607T396 607.082444257871 607.069883853889 607.084596519338 395.9825 392.321 412.878 14 14 4048 40289.2212894737 22525.1009041922 19220.9838888889 13756.9828571429 30915.3338409091 19538.701 10131.762 7920.83184 3704.86285714286 7520.0192964994 6842.57864516129 2747.86585714286 2602.09846153846 9810.54699999999 5621.52677272727 10186.549875 3765.3486923077 6730.12833186558 6235.75505960399 9200.94007025825 8476.29586919149 6109.59701538086 4170.22947265625 6247.13684502963 3678.07626681858 5678.18308903621 [M+2K-H]+ 530.163 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M607T427 0.0866392817419943 1.12045629364701e-06 0.00216450216450216 3.00758096904289e-05 0.00565386624040257 1 1 1 1.64168073676301 Sc:Vv 0.178993776678856 0.166480780124177 down 13511 M607T427 607.316221376042 607.311478059593 607.32078263175 427.1735 423.835 428.477 18 18 15305 59307.9579999999 28149.5188235293 35095.7875294117 30604.668 32497.5424999999 32101.6111111111 20285.912 15593.9853333334 11359.0314705882 13139.41815 13408.6459574468 14824.894117647 11845.8208333333 13598.2133333333 3679.62862516704 7074.68080392157 7290.66331914894 2621.81518554688 2001.2773582057 5610.14781249999 3859.15305328369 4316.17629051208 3641.57444000244 1704.81666666667 5453.75778007507 3697.09716796875 [M+K]+ 568.351 108 4 143 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M607T477 44.9834375341842 1.31132322210896e-06 0.00216450216450216 3.324947370325e-05 0.00565386624040257 1 1 1 1.70140460114114 Sc:Vv 0.665473454180577 0.0564856020093968 up 13517 M607T477 607.456754812446 607.452561628136 607.459870722423 476.851 474.206 489.451 15 14 4609 0 105.578503776999 0 269.729930204504 167.081327550551 0 2112.18442105263 6459.44671428569 10515.738 9509.98899999997 10421.7305263158 15113.4569411765 20757.0617 1814.30666666666 0 0 43.5345906575521 116.179773667279 0 0 28722.0474545455 35158.6814838709 8069.25663157897 4806.44128571429 6429.85687499998 11473.9905238095 [1284][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M607T478 8.58734199767402 2.23778367066945e-05 0.00216450216450216 0.000209089266423316 0.00565386624040257 1 1 1 1.22990369028707 Sc:Vv 0.52913221951899 0.0994324393090463 up 13495 M607T478 606.954280782804 606.952338132372 606.956473135135 477.5445 473.766 479.009 14 14 5246 760.435207020153 1062.45478166853 825.626398259943 1843.62353515625 2039.13416399275 2743.13372525302 6767.69 7833.67342857141 14858.544 11737.1145 12058.2 18288.3623809523 22484.2797666667 2971.56363636364 1652.64932118291 656.474243164062 841.866828918457 635.815384615387 939.667366359545 1434.88111413043 26240.136875 25117.5130434783 10579.8079787234 5459.38119999999 7184.91666666666 8719.95249999999 [1284][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M608T32 18.408089307686 0.00015729998770287 0.00216450216450216 0.000822451219843314 0.00565386624040257 1 1 1 1.66591654252102 Sc:Vv 0.285346992508298 0.233252101828112 up 13525 M608T32 608.471047220883 608.468060419087 608.473932857481 32.396 31.025 35.229 25 25 144926 1997.17248174879 22326.836 2887.3 8230.22 4205.5 10003.6486666667 15988.52 13758.17175 10036.2290769231 10549.12 9210.7724 12002.902 5380.962 8799.08666666666 74919.9807142857 23641.6474 27676.7792142857 52642.8575 53717.8758823529 5597.15 27751.0816153846 131014.216666667 294019.663230769 137101.953882353 157813.067777778 127475.190214286 [1288][M]+ [M+NH4]+ 590.437 2 8 449 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ubiquinone-6 C17568
M608T477 29.0583024789772 1.69811239024228e-05 0.00216450216450216 0.000175436795888212 0.00565386624040257 1 1 1 1.66758493484958 Sc:Vv 0.669901047861031 8.22184547650535e-09 up 13524 M608T477 608.45508307189 608.453492587553 608.457400984245 477.141 474.206 478.82 13 13 4486 163.252473250679 734.031770125679 835.63187972359 823.089714050293 1293.48542508212 714.250731095024 3329.6452173913 8323.57330434784 14255.29292 14750.5269999999 14817.509 23068.1722173913 29895.8261333334 2933.85677419355 978.960247537364 607.06212890625 369.781029110863 730.500778198242 725.643829345703 899.348455810547 39527.4176 40151.4010714286 11379.3276521739 10572.7438 8095.84565217392 16473.3011538462 [1284][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M608T478 13.8782602021462 6.25452472032701e-06 0.00216450216450216 9.2729441534533e-05 0.00565386624040257 1 1 1 1.31450716058034 Sc:Vv 0.517662836032245 7.49403397437681e-09 up 13518 M608T478 607.95466480816 607.952348082042 607.959363575942 477.5715 473.575 489.395 18 17 6295 2863.1704788208 1021.74755605062 890.765725097656 1841.08538818359 2044.2912012736 1984.98537317912 9237.30273529413 13943.9882666667 20298.9834193548 21714.3593333334 17400.7705263158 29601.3782222222 31569.7199999999 3875.89835294118 2058.5473045936 700.59728534405 713.442130434782 1133.69190216064 548.655461538461 946.045200000001 44173.0236842106 49338.0762692308 12978.0887272727 11290.3436666666 9895.49909090909 19636.8260869565 [1284][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M609T313_1 0.0331459082029314 9.61564636227926e-05 0.00216450216450216 0.00057620364057756 0.00565386624040257 1 1 1 2.03866320399996 Sc:Vv 1.06873802686214 0.0146371322020923 down 13526 M609T313_1 608.61675309789 608.613926441495 608.619531454627 312.929 311.146 315.926 19 19 42907 66821.4848000001 30349.1756666667 21124.3333333334 19773.6034285714 60513.235714286 39846.2175000002 78250.103846154 62480.2506923078 21551.9395555556 9000.96575 5028.18 19260.308 11081.777 2244.2951965332 13125.4085833334 7154.3056 15390.4635 6161.11099999999 71925.04 25903.0055555556 1523.52853393555 695.821872287326 413.347384982639 2903.61607191298 201.583050537109 1442.47229003906 [M+K]+ 569.652 [M+Na]+ 585.633 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M609T313_2 0.314618759434427 0.000357269011995507 0.00216450216450216 0.00151093948706158 0.00565386624040257 1 1 1 1.03818712025094 Sc:Vv 0.717884843759459 9.02021729809622e-08 down 13528 M609T313_2 609.118909551916 609.113625962884 609.123500551069 312.929 305.819 320.407 21 20 28769 43369.8078947368 27800.8855 17837.0574736842 22528.13235 42621.3076666667 32091.1592105262 61271.5620555556 44089.2075 21475.6547037038 13872.3523125 11811.4187105263 19769.1824285714 18268.9325 7702.87422727272 14383.2073125 15704.7023076923 12033.78 15783.2938017004 50501.9091333335 32695.253647059 20085.399972973 11716.1239013672 5171.03052775065 13622.9590759277 6697.72862752279 12375.4239145915 [1280][M+4]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 UDP-N-acetyl-α-D-quinovosamine;UDP-N-acetyl-α-D-fucosamine;UDP-N-acetyl-β-L-pneumosamine CPD-15647;CPD-15648;CPD-15643 2 UDP-2-acetamido-2,6-dideoxy-beta-L-talose;UDP-N-acetyl-beta-L-fucosamine C20768;C20774
M609T32 15.7353864495457 0.000230215471384307 0.00216450216450216 0.00108875434314775 0.00565386624040257 1 1 1 1.59065645933912 Sc:Vv 0.238355116246021 0.0834647946522875 up 13542 M609T32 609.474568219085 609.472361022625 609.479675215263 32.385 31.025 35.229 25 25 62078 989.999453408377 9516.72906666666 978.003272727273 3640.439875 2129.57618181818 4428.28066666667 5976.35 5223.93428571429 4264.78591666667 5497.68428571428 4736.235 3269.25142857143 3238.19571428572 3127.09714285714 30738.1289230769 11785.7622222222 11484.33125 19418.3675 22884.9225 2858.25733333333 11501.172375 46903.653 123069.48775 52630.655 69333.0460714285 50209.1333333333 [1288][M+1]+ 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M609T481 5.36015386577658 0.000273851392564447 0.00216450216450216 0.00123359035340238 0.00565386624040257 1 1 1 1.1897669685586 Sc:Vv 0.27381842326021 0.213604772882884 up 13531 M609T481 609.161303203484 609.159284422862 609.163490781607 481.237 471.637 484.165 17 15 6095 3865.21728515625 3413.52974853516 4480.15498962402 1929.32999529157 2428.95689464751 1586.85000000001 23326.1142068966 22940.9981590909 13270.173125 20858.8298571429 17144.0389285714 10411.474 16899.8715 12005.2953658536 10383.4477788752 7969.25262451172 5066.32205708822 7836.98828996931 2431.22985562411 20802.1280711781 22705.1975 31862.4225238095 6519.84024999998 18260.80425 7376.84999999999 12130.45 162 3 54 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Amarogentin;Phyllanthostatin;Decuroside C09767;C10870;C09257
M610T313 0.166378602610637 0.00213814859150548 0.00216450216450216 0.00601968701875717 0.00565386624040257 1 1 1 1.35852678665609 Sc:Vv 0.907482619645959 0.175115185274452 down 13543 M610T313 609.618823756223 609.612913716428 609.620319094502 312.563 311.146 315.235 19 19 10380 20590.998 7940.88249999996 5601.35181818179 5948.83799999998 19481.6529999999 9092.98549999998 22831.2508235295 20334.0814444445 6958.39200000003 2558.11111111112 3672.48192420373 6925.2310769231 4960.32727272729 1938.52094117648 5990.5465625 2257.88374999999 4241.15999999999 2846.6181818182 20855.13375 9909.26894117651 3169.61380004883 1267.37646484375 248.526770958534 2742.43976593018 676.393068753756 2103.2469529372 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M610T314 0.210867435356779 8.53272351645414e-05 0.00216450216450216 0.000526584757556681 0.00565386624040257 1 1 1 1.3001157457879 Sc:Vv 0.410776196036626 0.298985932216295 down 13545 M610T314 610.120017744872 610.115269752398 610.129227051433 313.751 310.759 319.324 19 19 6228 19438.3942857143 12515.3863636364 15809.5378 13148.4594285714 17124.6713181818 16719.9885652174 20490.27975 16104.7384615385 3706.5545 11454.6201111111 7170.50229411764 12256.6605 16398.8625 14570.117865521 20092.5272721 9209.96320833332 19114.62 6003.066 17157.5477894737 14623.1353333333 4671.06062500001 7739.10944158381 6920.9763422427 10744.2226190476 5633.67713463825 11044.1019048276 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cyclochlorotine C19379
M610T32 9.04968149383747 0.000348402752875743 0.00432900432900433 0.00148250856516833 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.30127774327389 Sc:Vv 0.484686080220647 0.220265910468656 up 13550 M610T32 610.477766115646 610.472734226005 610.481489807337 32.372 31.198 35.229 16 16 15884 727.28207842509 3613.4 578.252228736877 1650.497 737.349182891846 1451.3826 2156.127 2694.94985262553 1508.53066666667 818.322755495707 1235.84268697103 861.672 830.842562484741 976.291646321615 7960.88000000001 4028.46880594889 3367.598 6232.24 4931.91818181818 849.144865671794 3782.0195 14422.6035 32562.6428571429 15402.2942857143 19226.24 15716.6333333333 [1288][M+2]+ 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M611T226 6.10643488120575 0.0055913318950025 0.00216450216450216 0.0128795629093935 0.00565386624040257 1 1 1 1.18436775934117 Sc:Vv 0.323435637576834 0.287439954290747 up 13568 M611T226 611.351519934004 611.348824369211 611.354812154824 225.533 219.86 229.816 13 13 4101 2354.56127929688 1221.68930957935 1956.70216843178 1821.66117858887 1588.43204133407 1621.13232421875 3457.3836 4180.183875 5268.58713043479 3891.01625 3733.07571428571 1833.76125 4030.27402777778 1925.38125 1723.66083559783 1753.88653564453 2542.49507141113 1677.13254674276 738.213803498641 2553.31148896394 21049.3512727273 23072.5402105263 2207.38169156588 7872.0822222222 4156.18588235294 5391.52 [M+CH3COO+2H]+ 550.32 11 1 117 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M611T306 0.0463450812987541 2.6079009668194e-05 0.00216450216450216 0.000233341641300576 0.00565386624040257 1 1 1 1.75340568658661 Sc:Vv 0.155153835538784 1.86281284306644e-08 down 13562 M611T306 611.214426246548 611.210622842237 611.216443856205 305.963 295.358 320.935 29 23 98498 333918.342 369660.038787879 530412.091448276 103793.61551282 267209.130222222 130114.506666667 328182.972727272 295316.757560976 257143.629888889 315970.517 309734.68031579 195915.456111111 258391.098 236301.697222222 75411.3265516493 51449.3474090909 110281.881681818 25503.445 38278.592 117261.637071428 20441.5561935484 16619.015 17558.009765625 21188.9232941176 22453.5763719347 16169.7287234043 [1293][M]+ [M+K]+ 572.251 [M+Na]+ 588.225 50 10 406 TRUE FALSE 0 0 1 0 - - - - - - 1 3,8-divinyl protochlorophyllide a DIVINYL-PROTOCHLOROPHYLLIDE-A 1 Divinylprotochlorophyllide C11831
M611T31 7.36347771517212 0.000859069159211525 0.00432900432900433 0.00295323862714909 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.29586861807666 Sc:Vv 0.288832183252127 0.294606048013209 up 13569 M611T31 611.419584573822 611.414777401511 611.426339497704 30.679 28.152 33.04 20 20 7661 466.385734176636 4389.23214285714 979.075289726257 1574.08949141069 1450.61435089111 2383.79 2218.09418181818 1472.9936 1884.9 1284.94 2252.43677780845 1530.88 843.612713553689 1932.6375 9972.534 4553.07855 4440.45157894737 7379.72666666666 5929.759 2076.08470588235 4123.81083333333 17369.7477647059 24662.88825 15814.6216666667 22302.2635714286 10662.8454545454 [M+3Na-2H]+ 544.457 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M611T313_1 0.119520352440048 0.00349332057891168 0.00216450216450216 0.00883436654038819 0.00565386624040257 1 1 1 1.59296814358821 Sc:Vv 0.580366048861339 0.0566556414751011 down 13551 M611T313_1 610.618017405991 610.612252077287 610.623459601157 312.792 311.765 318.211 15 15 4211 8814.22222222225 5119.4034 6231.54680524554 9480.0008972168 11516.0285294118 7133.39549999996 11385.2521428572 8519.82352941177 5883.71663157895 2912.44134521484 2482.02411079407 5115.39700000001 7647.83005555555 1470.90419514974 5085.77938095238 3366.84147058823 3772.75399999998 3049.91630336217 12247.7297777778 7543.86078947368 3346.98093333333 1428.21009724935 127.731884765625 2026.85412597656 780.225948079427 2434.06336975098 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M611T313_2 0.160955945926637 0.000239106794160214 0.00216450216450216 0.00111909975276339 0.00565386624040257 1 1 1 1.33159536959596 Sc:Vv 1.00662658993592 0.162076226629379 down 13557 M611T313_2 611.153861560407 611.152550970428 611.159278757598 312.989 311.18 316.848 17 17 67137 55624.2347368421 38765.3517391305 32572.0501764706 29606.7671052632 42990.8500000001 30448.5550943396 31859.16225 30901.7265555556 27030.6119999999 43245.9477272727 24588.969 16068.0065714286 30310.7187777778 148970.452506617 57955.6278525905 16155.6882352941 34156.7415353875 25268.9157522101 52167.0782000001 79073.8058000001 31593.24 27403.2783508301 16702.752532959 28010.1666412354 14316.7582750822 19867.3457577354 [1291][M]+ [M+H]+ 610.144 36 3 233 TRUE FALSE 0 0 1 0 - - - - - - 1 3-benzyl-3,6 -bis(cysteinylglycine)- 6-(hydroxymethyl)-diketopiperazine CPD-17047 0 - -
M611T32 5.60955735292888 0.000870585558851207 0.00432900432900433 0.00298062737781411 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.078944286259 Sc:Vv 0.271824927644502 0.261434834283777 up 13570 M611T32 611.464971577179 611.461057628735 611.468734135878 32.2435 27.023 43.356 14 14 6033 588.845 1795.33173333333 2566.41911111111 4770.1325 1905.76375 1379.36111111111 586.351913043478 1197.13222408295 929.799884414673 715.767954508464 773.690433820089 530.090967107702 916.769255876541 640.705273310344 3261.62465667725 2732.34403145832 1753.81406369417 5047.34357142857 1843.73411764706 960.183550461479 4963.24792307692 10417.07 18713.03 20640.2871428571 17740.8721052632 14547.4972222222 [1288][M+3]+ 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M611T474 0.251370026776126 1.17932842976042e-05 0.00216450216450216 0.000138376889707517 0.00565386624040257 1 1 1 1.06501853452448 Sc:Vv 0.187040680866504 0.145948727810021 down 13560 M611T474 611.198384499698 611.194288861832 611.200134702625 474.45 472.162 477.679 20 20 14305 12668.14125 19468.65 21541.0254545455 10643.2750588235 15369.1538181818 19938.0197368421 12473.4576 10215.5864 12853.1165853659 12596.9325 8763.62941176474 15366.8503999999 15184.18125 13887.2350869565 5888.05211111108 6558.80768750001 9150.89399999998 11363.1273684211 7158.77371428571 93508.3195423799 6963.049741745 7132.6704083611 7343.28513590495 7953.31420898438 3818.47999999999 6783.80229106702 115 3 24 FALSE FALSE 0 0 1 0 - - - - - - 2 neohesperidin;hesperidin CPD-7074;CPD-7075 3 Hesperidin;Neohesperidin;Atalanine C09755;C09806;C10644
M612T305 0.0829478149241064 2.28227311374547e-05 0.00216450216450216 0.000211781254919539 0.00565386624040257 1 1 1 1.5185293553177 Sc:Vv 0.162488766746618 2.51904363472484e-08 down 13579 M612T305 612.217700196633 612.214499145664 612.219986028318 305.187 294.582 320.196 31 22 26601 57851.402 99287.9660606062 144013.877172414 33359.1734634146 36125.593125 34638.9745625 73309.7489411766 78296.7463055556 69211.9927777777 88107.4288333335 85621.2151764707 53403.4549999999 90716.0199999999 69353.2586666666 29298.0697826087 21793.3476774193 21038.4285714287 5909.75000000004 7141.27329999999 33564.5328571428 15065.5955162048 9012.05749130249 8510.59302902222 7959.88799999999 7178.736 12099.4823572495 [1293][M+1]+ 50 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pyrantel C07389
M612T313_1 0.0500612302801892 8.28792870544416e-05 0.00216450216450216 0.000515834715669174 0.00565386624040257 1 1 1 1.90371077339553 Sc:Vv 0.492995516504462 0.139736793657617 down 13571 M612T313_1 611.613040694611 611.608737253977 611.621243780047 312.911 310.414 314.333 13 13 4886 15688.8006428571 6177.51884615381 5716.67430232121 6167.69495652173 11349.5173333333 10913.2102105263 3861.21253846154 4985.49999999997 3019.58314285713 3152.90355975811 1420.68070631761 3942.25155170147 7238.01242105263 1887.0143737793 5783.96342857142 2700.999 3106.29614285714 4464.25623497596 15841.2000000001 6583.48644080529 3616.44704026442 1804.9358215332 440.200805664062 1450.58231529823 399.690765380859 1493.3297283466 [M+Na]+ 588.629 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M612T314 0.295498028181796 0.000312805434016294 0.00216450216450216 0.00136411479515192 0.00565386624040257 1 1 1 1.12091627342552 Sc:Vv 0.194080219402295 1.51959208352227e-08 down 13573 M612T314 612.119216541424 612.110383516807 612.123519879055 313.614 311.322 317.397 21 21 8047 21705.9008108108 25130.4915384615 20033.1093333333 19714.7057142857 18394.7349473684 16076.1375 17673.071372549 16197.9764210526 16288.3825263158 12677.85792 10471.4320454546 15527.5578947368 14742.01915 9499.0864139133 10767.8786 14104.9577152028 16636.2979295519 10114.6275483871 30141.5557333334 19431.5361802843 6675.85378571428 8015.05673809524 4518.55857142859 9531.13010900161 13772.6357142857 7597.09125 [M+Na]+ 589.134 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M613T31 3.57267922730953 0.00306872182078726 0.0151515151515152 0.00796445087130151 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.01286685012137 Sc:Vv 0.102819914582054 0.0553105635812169 up 13602 M613T31 613.437590585107 613.431170151118 613.441478679695 31.2225 29.913 34.499 24 24 34280 4632.83571428572 16087.7818 5196.48333333334 10203.1066666667 7585.99055555556 10779.2166666667 10109.204 9178.51345454545 10704.7642413793 10333.0855384615 9617.64705882353 10764.5745454545 12079.7672727273 11491.2 29131.631 12879.1720909091 17494.811875 22145.956875 21835.7922 9051.358 16209.7845 43768.955554522 74038.2682535989 40652.678625 67526.979 51171.1571428571 1 2 124 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M613T355 8.80542794193439 0.000327166451353512 0.00216450216450216 0.00141207634675596 0.00565386624040257 1 1 1 1.40024201472142 Sc:Vv 0.105189047954044 0.0901099168048309 up 13593 M613T355 613.208544254998 613.204822067964 613.211213876961 354.6105 352.612 357.374 14 14 17742 3513.13763786765 2488.12769402398 4232.49395751953 2425.16756663603 2853.33410824046 4686.16240018957 14914.2795789473 14974.608 16139.9046 14857.744 11364.5555555556 14020.3375 15534.3722222222 15760.1499999999 4193.7627509622 4004.00844319661 3402.94843037923 2528.42959933811 1812.75825500488 4234.85316128201 61502.0210526315 38626.731 61945.1545263159 10101.6061538462 38914.3835294118 47422.31975 49 8 33 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 8-Ethyl-12-methylbacteriochlorophyllide C21431
M613T379 0.132178187266872 0.000615462858416036 0.00216450216450216 0.00228987241341688 0.00565386624040257 1 1 1 1.4923509619808 Sc:Vv 0.177129770820222 3.63873676670551e-08 down 13585 M613T379 612.957532013763 612.952688103018 612.962517491473 379.001 377.405 381.295 13 13 2050 1738.55 2707.1 2904.18142857143 4293.20875000001 3089.87739562988 3262.70545454543 1272.792 1281.97392054967 1066.06285714285 1501.08833333335 1736.08999999999 1107.5016784668 1506.95999999999 1528.39871651786 1646.8757142857 1634.32333333333 4704.71777777775 1476.62343488421 2561.70571428572 1383.56773885091 0 224.387832641602 0 207.116533551897 444.690242222377 222.80038016183 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M613T42 13.9341828006981 0.000212405170185121 0.00216450216450216 0.00102472202948973 0.00565386624040257 1 1 1 1.53196608729074 Sc:Vv 0.170537625431787 0.165253365491471 up 13603 M613T42 613.480176588789 613.476709918512 613.484595523364 41.714 26.659 50.88 26 25 66496 9082.63652173913 12056.7120394737 1153.45 9834.52380952381 3170.63866666667 3675.98 4356.1712 4117.48628571428 2523.65985270909 4605.8987 4654.98 4110.81831578948 4380.76848275862 3543.36114285714 13216.2177777778 1907.263 15293.956 10256.4186363636 7410.69852631579 2761.2 37477.18 91704.32 204442.110115385 138300.602 139652.007875 78541.9975 [M+K]+ 574.514 [M+Na]+ 590.494 77 2 579 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M613T440 8.54057075635929 9.16232145017378e-05 0.00216450216450216 0.000555304498425409 0.00565386624040257 1 1 1 1.5052030060208 Sc:Vv 0.285807434937103 0.194876535067631 up 13587 M613T440 613.098500665401 613.092963497691 613.104901256509 440.402 434.156 443.394 15 15 3734 1336.73972167969 1858.64792307692 1738.91759236654 1556.67964865945 1324.51156616211 1758.65676747198 6821.35817391305 8084.30434782609 4883.21011764707 4571.42142857144 4300.01558823529 5654.7128076923 4097.26086956522 3215.03261538463 2658.31733333333 2315.73486328125 1629.22029622396 4122.28276697795 2391.35458374023 6803.71173789285 17414.7927272727 17753.3140909091 6580.05725454545 22947.5462727273 5520.09666666667 10592.4393333333 96 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Manniflavanone C09763
M613T468_2 0.111961555065399 0.000181315909542825 0.00216450216450216 0.000910607068985472 0.00565386624040257 1 1 1 1.51402606120391 Sc:Vv 0.228073102150937 5.71457843137107e-09 down 13594 M613T468_2 613.214468957196 613.210080504867 613.216304768369 467.795 460.158 470.177 26 26 26758 25249.7036842106 102845.305263158 103142.5479 40781.6978947369 49093.7351111111 41782.4760526315 22724.06045 20330.7044705883 19128.4406666666 21115.2485555556 22052.2642105263 22666.24 29975.9608421054 33617.5138461539 29004.98835 23094.7674 36487.5679999999 41271.1300000002 22111.9604 18031.9999999999 11347.07455 13148.052631579 9570.76666666663 17947.6534285714 13557.32 13091.8025 [1300][M]+ 37 12 354 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M614T31_2 4.16858493916755 0.00038634886488752 0.00432900432900433 0.00160165853472587 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.13920162262981 Sc:Vv 0.173974125661965 1.6863299472329e-08 up 13616 M614T31_2 614.438564904217 614.432656242142 614.441900520474 31.331 30.051 35.229 24 24 12750 2854.26958333333 8041.09772222222 3406.53394117647 4423.92022664206 3165.29833333333 4571.23764705882 5187.584 3599.51042857143 4120.89066666667 5337.14863636364 6168.96375 5281.444 5910.02 5087.78083333333 15595.01 7776.58956521739 6886.539 8794.94625 8656.36694363185 3644.551 9326.8223076923 20329.76 30857.53 18248.9082142857 28286.82 23177.7931578947 [1302][M]+ [M+K]+ 575.476 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M614T355 4.75156140740217 0.000589254598888375 0.00432900432900433 0.0022211818913532 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.24056991919125 Sc:Vv 0.240557458060141 0.234860223340112 up 13610 M614T355 614.211384244872 614.202789652068 614.215660817119 355.131 352.998 374.316 16 15 4443 2405.7858581543 840.848711013794 4879.7778 825.911200000008 1701.78607177734 1136.58323974609 4512.81599999998 6213.16437499999 3917.44806666666 5569.11488888887 7467.43222222223 4364.94117647058 4846.42263157894 6765.42852631577 2044.60339355469 2074.8591003418 1123.66571044922 1906.20221354167 1338.47936439514 2072.15842285156 17708.9283 11528.1546666666 16632.473 4911.725 13619.055 14609.6961111111 134 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Isobutrin;Butrin;Eriocitrin;Neoeriocitrin C08649;C09616;C09732;C09805
M614T36 5.25431506265195 0.00104814484306556 0.00432900432900433 0.00343260137045176 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.12944575903376 Sc:Vv 0.147417268927385 0.1225444493912 up 13617 M614T36 614.482552900938 614.479438851542 614.486220445681 36.339 34.192 43.932 27 26 27280 8388.53434782609 15595.4875 4205.56768181818 7986.85454545455 8415.11208333333 11111.807 13460.13025 9731.872 10522.6369230769 8960.86666666667 11302.2 11524.4857 13516.8621176471 12588.1344 42987.42 67508.0875945946 19323.2427692308 20442.526641791 33266.2085106383 7722.22916666667 20569.4332352941 51973.624 127062.448619048 82356.6521666667 81519.5866666666 76756.1023478261 [1303][M]+ 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M614T468_2 0.100294883417697 4.94691067662287e-06 0.00216450216450216 8.00754012054226e-05 0.00565386624040257 1 1 1 1.56912340806173 Sc:Vv 0.255433455202721 0.147270223331976 down 13611 M614T468_2 614.217664050154 614.215303060065 614.220931886012 467.773 460.797 481.861 25 24 8202 11486.7694117647 30664.7815 29930.6024242425 10264.1 14615.5799999999 14109.3206 7245.89628571431 5902.03254545454 6246.77630769235 5231.42705882353 7321.63086 4000.36890000002 7098.34693333335 9319.74944444445 7803.41294117645 6455.27370000001 13385.632 13169.934 6455.49075 5426.28057142857 3287.8289855957 4918.98376464844 1874.7736 5328.97263157895 3627.83777777778 2739.33294117646 [1300][M+1]+ 37 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M614T498 0.0419532819030035 1.06626216801456e-06 0.00216450216450216 2.89516034857903e-05 0.00565386624040257 1 1 1 1.93076520599583 Sc:Vv 0.233445756236247 0.0668952604906588 down 13614 M614T498 614.312569764638 614.310636238174 614.317940353043 497.646 496.36 501.592 19 19 2967 16682.0927619048 16578.3349 24628.0675862069 17590.5245909091 7449.936 22420.1745813954 7218.42704761904 8766.48906451615 7750.56011999997 10539.9130434783 9324.87111111113 5986.60057142857 5479.30471428571 9922.99531034482 2785.94031818182 3041.99239583333 3634.84043945312 5214.1776923077 2278.311 4370.02074074074 1968.84484863281 685.911841759315 464.207077026367 519.504663376581 518.579251802885 922.314268169981 144 4 24 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M615T264 0.157094982973073 0.000186899038944485 0.00216450216450216 0.000931484527711028 0.00565386624040257 1 1 1 1.38070193996373 Sc:Vv 0.261704306080477 0.1360531284156 down 13632 M615T264 615.260634682538 615.255047737352 615.263260706835 263.845 247.564 265.225 23 21 21779 57066.784411765 69399.0588421054 115078.6645 60103.0321333335 60692.8343529412 31804.4107169811 19067.8566666667 12610.8022857143 19374.468 14837.9221904762 12767.5075 15894.80475 16288.8445 7127.37818346525 8446.13418181817 11020.37 20391.024375 11908.16625 12115.0422 15536.3285 7919.30207316081 33028.5 5526.80194600423 10396.1210901597 4405.80923622533 10135.1453333333 [1306][M]+ [M+Na]+ 592.271 19 3 88 FALSE FALSE 0 0 1 0 - - - - - - 1 pheophorbide a CPD-7061 1 Pheophorbide C18021
M615T41_2 17.2557294079321 2.78590956678246e-05 0.00216450216450216 0.000245715969817415 0.00565386624040257 1 1 1 1.72422174384305 Sc:Vv 0.47953844559046 2.0110823315991e-08 up 13627 M615T41_2 615.182206511656 615.179611662067 615.184108867358 40.653 39.372 44.106 14 14 27241 2013.40873209635 1220.18745422363 2241.71545715332 1431.2588581286 2230.12033395206 2042.58793343438 3511.74091304348 10571.0291935484 11044.9571363636 11013.721875 12748.23875 11512.47604 6546.70714285714 21012.2085230769 3065.43696096669 1476.37907123566 3517.51453600432 1955.77340164185 863.741709257427 3254.98687019348 7314.879 21437.9110588235 19706.5666666667 64345.4533333333 39321.9316875 38197.5489444444 [M+Na]+ 592.191 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M615T426 21.5218066382403 1.14215474703315e-08 0.00216450216450216 2.131478311249e-06 0.00565386624040257 1 1 1 1.73339893738132 Sc:Vv 0.128939088539482 0.092448260999267 up 13628 M615T426 615.187743675293 615.186161836162 615.18984087537 426.4725 424.244 427.324 14 14 50429 11497.5742623465 5993.01316760835 6401.48721313477 4295.12543334961 5535.03691173735 6741.53037109375 55371.6840000001 51380.6876 73084.8163846154 60099.0871764708 62264.2125000001 53381.6150000001 52994.3396000001 56303.5166666666 6179.75276692708 5000.33306545681 5358.55705566406 5026.90974789574 3364.82294533469 4364.59559936523 209480.058533333 176426.573428571 229674.329299999 105983.364102564 166579.264761904 167039.2685 [1305][M]+ [M+Na]+ 592.204 108 10 191 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Leiocarposide C10805
M615T427 76.0207887185018 0.00109144536780697 0.00216450216450216 0.00354380645935005 0.00565386624040257 1 1 1 1.96660715193377 Sc:Vv 1.0217751688057 8.46186424150278e-08 up 13624 M615T427 615.151350240182 615.141350674003 615.152981375871 427.105 411.001 446.325 19 19 39479 14773.0025 9641.00571428573 10584.132 2838.27466666666 5542.08636363637 9504.46461538459 3032.285 52066.3781622024 67179.2375110445 7994.13915151515 9340.71402985075 54552.0404852004 5655.66027272727 9357.32458928572 7479.8294117647 4196.50622222223 6789.955575 6074.83935 3183.31559999999 5133.65280000001 212503.490263286 197173.827658759 11629.4857142857 4446.95035714286 175975.994399221 179903.967879446 [M+K]+ 576.178 108 5 155 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M616T149 3.74661402933151 0.000175438414323844 0.00216450216450216 0.000892140760036953 0.00565386624040257 1 1 1 1.15965998207183 Sc:Vv 0.212288178664866 6.06437276435962e-09 up 13637 M616T149 615.540669786311 615.537806823892 615.544854594113 149.255 132.631 174.671 27 25 4784 2742.70406666667 2745.13300000001 1358.28482437134 4769.54314285716 2805.37277777778 3309.03214285715 6822.946 8841.24413333333 10643.6127142857 10583.418 10333.2923076923 9795.88076923077 9445.22333333336 5468.7906 11812.936 10203.522 9116.25955555553 6244.30058333332 11848.1905294117 6495.28399999999 13429.39125 17142.5823076923 12580.1627169811 10586.6188235294 7261.41 7003.79168 [1307][M]+ 102 2 74 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M616T264 0.180030487494779 0.000393979620536381 0.00432900432900433 0.00162072022345914 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.25207922621894 Sc:Vv 0.268567037423736 0.14310008102022 down 13645 M616T264 616.264309680671 616.260174280385 616.267650975044 264.039 251.705 265.853 20 20 11236 21982.5450000001 23339.8305 43658.865 19730.2365 21250.9174666667 7669.85657142853 4486.94224999999 5627.38049999998 4121.09999999999 4239.2796923077 6837.13373333333 7285.92472222222 6121.82510375977 3372.30230769231 2431.42599999997 3083.61750000002 8821.75937499999 5208.57000000002 5808.77399999999 7159.30550000005 3058.41075439453 8219.81422727273 3440.19708658854 4028.55570765904 1802.7771484375 3476.54768880208 [1306][M+1]+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M616T427 11.2657505351953 3.25631509550541e-06 0.00216450216450216 6.13533599004121e-05 0.00565386624040257 1 1 1 1.56368040402804 Sc:Vv 0.105046357723559 1.27866314367294e-08 up 13643 M616T427 616.191057171555 616.188420113078 616.192569561917 426.666 424.244 427.324 14 14 12986 6211.47850206163 2242.73977661133 3765.98379516602 1639.97788552677 2660.595703125 3213.11163509593 17167.3644444444 16543.8769999999 15312.9326153847 18265.947368421 19061.25 15742.2157894737 15607.5376470589 19402.7999999999 2760.75424354955 3077.82383626302 1563.76749212092 2889.83156810087 1675.92370605469 3221.99689797794 51677.0730526317 46020.7459090908 60106.6079090908 30595.0955238096 45654.0981818182 51868.6153846153 [1305][M+1]+ 108 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M616T459 46.6589338491461 0.000531046234717252 0.00216450216450216 0.00203769927596956 0.00565386624040257 1 1 1 2.05466958729867 Sc:Vv 0.491230799784088 0.294205443304699 up 13639 M616T459 616.036327821336 616.033431600041 616.038916911867 459.063 448.956 466.939 13 13 28525 111.664574032738 141.600379943848 0 211.584663391113 0 180.286209909539 109.395 13754.9839130435 14969.008 19203.1123846154 15939.338 13301.02075 6795.65663157897 15222.3943333334 107.819898332868 157.555429559005 0 172.363993326823 119.50627746582 44.9354178688743 61509.5237647058 89373.1000000001 34162.56 81878.8199166668 37879.4273684211 37987.167352941 [M-2H+3K]+ 501.16 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M616T477 6.52012762196281 0.00620449974798685 0.00216450216450216 0.0140227419333105 0.00565386624040257 1 1 1 1.14827810097219 Sc:Vv 0.519462845533689 0.0627943791469819 up 13638 M616T477 615.944243046316 615.939062811848 615.94549358977 476.851 472.936 480.731 13 13 2991 577.888511256168 1013.84086608887 59.9353637695312 781.701529366629 1468.99378628201 2522.15307938425 9428.34800000001 11944.3941666666 10228.4668 9175.35031578948 10409.0410344828 18146.1090909091 21122.43672 1607.91610717773 856.449508666992 377.721832275391 721.153266059028 1019.33440704346 412.922058105469 830.340983072917 4354.5363125 11690.25235 4812.192 5372.04585365854 2149.61538461538 2745.65511111112 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M617T248_1 10.7932599332508 0.000112818307051423 0.00216450216450216 0.000643573428434536 0.00565386624040257 1 1 1 1.39715248527274 Sc:Vv 0.0457444197493522 0.0312139617786187 up 13655 M617T248_1 617.146114558453 617.142475366357 617.14730413427 248.227 246.508 261.938 15 14 35766 8003.37102684608 9161.75994555155 11709.9449653625 5528.17876464844 6980.46372847124 10135.2461589466 74943.2407407409 71675.0237045454 69608.4479999999 69863.61 71692.3445 69741.4409999999 71679.8833043478 60307.5825 7987.95537963867 9173.31848144531 6718.79785446894 6234.18577575684 4940.76151441491 11548.442697525 245624.566652174 187575.998695652 57574.3283333334 83275.9706086957 37631.9637391305 102905.015652174 [1309][M]+ [M+Na]+ 594.156 94 14 169 TRUE FALSE 0 0 1 0 - - - - - - 11 rhamnosylisoorientin;vitexin 2''-O-β-D-glucoside;kaempferol 3-O-rhamnoside-7-O-glucoside;isovitexin 2''-O-β-D-glucoside;apigenin-7-O-gentiobioside;isovitexin 7-O-glucoside;luteolin 7-O-neohesperidoside;isovitexin 7-O-galactoside;quercetin-3-rhamnoside-7-rhamnoside;kaempferol-3-glucoside-7-rhamnoside;genistin 7-gentiobioside CPD-9587;VITEXIN-2-O-BETA-D-GLUCOSIDE;CPD-8012;ISOVITEXIN-2-O-B-D-GLUCOSIDE;CPD-14824;CPD-10347;LUTEOLIN-7-O-NEOHESPERIDOSIDE;CPD-18158;CPDQT-26;CPD1F-420;CPD-14848 8 Isoorientin;Vitexin;Isovitexin;Saponarin;Vicenin-2;Paniculatin;Scolymoside;Multiflorin C03870;C04024;C04199;C08064;C10195;C10513;C12630;C17600
M617T277 0.0559702537174598 0.000251899818821627 0.00216450216450216 0.00116095106620379 0.00565386624040257 1 1 1 1.8281939150339 Sc:Vv 0.485484031137347 0.149546047545414 down 13654 M617T277 617.141664101227 617.1389700947 617.142525923897 276.601 262.485 282 21 20 57966 161511.602068966 47674.226647059 136850.934625 42452.110125 98767.9184999996 81893.1539999998 72738.7762857143 68475.6541666666 30054.7983999999 40777.0344545455 29382.9354782609 33049.2806666668 34121.7834545453 13125.2938666667 60600.7573333333 43158.0031764707 91163.0633333333 8008 13207.0535833334 259604.755826087 3977.37843600186 1701.1360546875 896.251716026893 4329.78842728226 0 2348.02151107788 [1308][M]+ [M+K]+ 578.176 45 12 347 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M617T434 6.96913449694746 1.74758402301955e-07 0.00216450216450216 9.25511052191029e-06 0.00565386624040257 1 1 1 1.43109537984145 Sc:Vv 0.10353504595294 8.21487353280673e-09 up 13657 M617T434 617.167299222296 617.164532772112 617.170021954453 434.13 431.035 436.847 17 17 10290 4624.48555441464 3171.87474999999 3224.53 3385.83394129136 2953.95532585593 2331.93514823914 8336.38776470587 8376.74038516774 8250.13291666666 7704.4825 8587.45976470588 9306.92442857139 7272.62635294119 9650.45157894736 8954.04560869564 2186.325 6824.46368421055 2176.704 1432.61246153846 9323.20421052631 17104.716 17145.8471418108 20146.4032309396 35204.553235294 28871.1409999999 24475.3462851388 [M+K]+ 578.204 7 8 38 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Podorhizol C10876
M618T249 6.44024621679861 0.000328365501673112 0.00216450216450216 0.00141673145070487 0.00565386624040257 1 1 1 1.22358634174653 Sc:Vv 0.0968287986442 0.0946659753528825 up 13671 M618T249 618.149413268187 618.147180494782 618.150899532638 248.648 246.508 252.121 14 14 13508 7448.87420000349 2993.43313070444 4499.1474609375 2935.40838623047 4483.11137390137 6202.93654632568 25286.0605217391 23542.5887916667 19524.055375 23328.4288 26913.276 22783.4285714286 24579.3294782609 20542.5428571428 4028.1357800519 4742.35383733114 4126.07260795262 3771.52576065063 2461.82176757812 4955.77592920374 81396.4227272726 61739.6636363637 22901.7608695652 30196.3099583334 12377.781 31046.3513043478 [1309][M+1]+ 94 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Acetyl-O-demethylpuromycin-5'-phosphate C07030
M618T278 0.0745855039242097 0.000144519919215606 0.00216450216450216 0.000776849206944435 0.00565386624040257 1 1 1 1.65990649651995 Sc:Vv 0.295599997782252 0.255495291353923 down 13670 M618T278 618.145074702452 618.14271797441 618.151082183437 277.657 273.642 281.371 19 18 11619 41489.8056774193 15127.79 36069.728 16042.5803181819 24469.3077499999 23531.9524 11791.49425 19562.2787368421 10488.2311764706 14161.1919473685 7962.17333333333 13364.478 11293.75 8125.33737182617 14852.9170588235 13746.8889411765 24048.347631579 4814.63999999998 5900.45654655905 65324.9424583333 3242.39566040039 2769.26416015625 555.16093860973 3873.81532884681 536.294953719429 1994.16016845703 [1308][M+1]+ 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Acetyl-O-demethylpuromycin-5'-phosphate C07030
M618T303 4.52174599671161 5.55807218568688e-05 0.00216450216450216 0.000392469998120845 0.00565386624040257 1 1 1 1.02302399827135 Sc:Vv 0.278067672166144 0.146084548690377 up 13673 M618T303 618.18518829075 618.182928512413 618.191175406259 302.888 297.302 313.905 14 14 12489 6215.35023752848 6838.31386400306 8869.79979407269 4203.13142857141 6328.7307925017 4520.18571853638 40520.4338181817 58187.8841739131 39227.7470909091 31626.9668965517 31963.5845945946 45889.941142857 39297.8915714286 20171.413 7808.29759680707 6286.33098810369 7181.92005986753 3608.03806651722 2285.57830671831 9805.28046715778 65771.872 46527.406473684 15656.9895714286 18478.7713333334 23077.0040512085 20590.16 [M+H]+ 617.17 17 1 72 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M618T32 6.48405825332602 3.45678047792598e-05 0.00216450216450216 0.000287218148968027 0.00565386624040257 1 1 1 1.22169714649023 Sc:Vv 0.405880138697453 1.19032435511789e-08 up 13667 M618T32 617.510224786076 617.505190718896 617.515232543384 32.083 27.028 43.356 15 15 4875 4183.96881818182 3457.4331627907 2209.76528571428 3597.8259 1977.67152941176 2002.66721052632 994.456 1333.47787608271 1920.13110555921 2240.12268422998 2642.05129507314 3514.2482736969 1688.66866961392 1613.95422859192 3858.10676269531 733.986 2495.23110563105 3945.64716 4068.4952694286 458.874277777778 7179.84771428572 7225.96 20033.835625 8835.83565217391 12413.4122666667 7524.15042857143 [M+CH3CN+H]+ 575.476 [M+K]+ 578.554 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M618T513 0.0935963760573975 0.0163662810867942 0.0649350649350649 0.0313231917202409 0.0986486055616434 0.833333333333333 0.5 1 1.23516810507627 Sc:Vv 0.425608185416257 7.53596357304667e-09 down 13668 M618T513 618.136835712051 618.133456644162 618.138329657395 513.175 511.761 514.787 14 14 8202 8366.6602 8344.12249999999 585.415198692909 12545.672 16952.8386666666 24793.948 3583.88799999997 8108.54100000002 10476.7660714285 10847.0905263158 10765.44 5892.25172727278 3292.27235764724 11095.7687777778 1194.89681537335 2167.10959801307 13230.745 2156.33074999999 788.254507211538 6704.68909090905 1431.98268127441 678.57356262207 802.104026100852 921.802809281783 627.003601074219 779.01611328125 6 2 34 FALSE FALSE 0 0 1 0 - - - - - - 4 cyanidin 3-O-β-D-p-coumaroylglucoside;cyanidin 3-(p-coumaroyl)-glucoside;pelargonidin 3-O-β-D-caffeoylglucoside;pelargonidin-3-O-rutinoside CPD-16541;CPD-7866;CPD-7383;CPD-7144 3 Cyanidin;Pelargonidin;Pelargonidin C12095;C16297;C12644
M619T278 0.292207968991062 0.000996925560738197 0.00216450216450216 0.00330432326462481 0.00565386624040257 1 1 1 1.00834681031309 Sc:Vv 0.250506450863889 0.228733622448974 down 13680 M619T278 619.142980637993 619.137995677934 619.151167732567 277.532 275.385 295.403 17 16 6151 11833.1945 8458.62818181819 18749.0316 6862.74780000001 9623.40615384615 16080.7413 11396.6320454546 10920.7151916504 5540.61735 10567.2413684211 7059.38921508789 6966.25217391303 9365.82782608697 6551.25506666667 7479.647 4836.43780000001 12453.1681875 2179.45636363637 5067.39247854132 35019.899090909 5654.89374651228 5021.80587370499 1772.56285400391 6104.3302734375 1624.41304270426 4475.7458814538 [1308][M+2]+ 45 1 35 TRUE TRUE 0 0 1 0 - - - - - - 2 narirutin;naringin CPD-7059;NARINGIN 5 Naringin;Narirutin;Cascaroside;Naringin;Cascaroside C09789;C09793;C10307;C16423;C16799
M619T333_2 8.67741071037101 4.65260594090628e-05 0.00216450216450216 0.000348156382575968 0.00565386624040257 1 1 1 1.47172793752853 Sc:Vv 0.102072651190595 0.0216670925824883 up 13679 M619T333_2 619.094145007885 619.089334369129 619.098524848064 333.114 318.736 336.607 24 23 12039 4368.168 5742.07050000001 7226.75055555555 2224.07890909091 1749.28916302849 5195.55214285713 15909.4208 15839.4502857143 17043.672 18917.294631579 19042.338 18713.275 16358.3738999999 14506.59735 4616.06270345052 4178.38294117647 9065.63699999996 3071.71666666666 1040.94631419462 4504.61647058825 35574.2787894736 51493.0096999999 32326.245 25633.6588421052 52348.8645000002 41148.8103888888 [M+CH3COO+2H]+ 558.066 78 5 61 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M619T38 36.402898116801 4.0141287369124e-07 0.00216450216450216 1.50661682978062e-05 0.00565386624040257 1 1 1 1.83552888488033 Sc:Vv 0.165455656859943 0.153328395540986 up 13688 M619T38 619.284439583425 619.282735512038 619.286626573841 38.412 37.124 41.935 14 14 30918 1215.89705388686 373.596603393555 993.985182020399 1268.71181263643 1578.82507503734 1557.05058013068 22627.1591111111 19281.1888421053 17283.7665 26524.258 22291.13985 17415.4105263158 23389.08 25124.3115789474 1972.0514025007 1029.49725574917 1528.5434290568 821.950622558594 1542.94833418902 948.980174594455 38376.4133829787 22791.1894736842 56805.6811538462 91590.642 86224.1431578947 62402.70395 [1315][M]+ 8 1 43 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Salannin C08780
M620T258 0.244183662727138 0.00126547437762241 0.00216450216450216 0.00398451586976612 0.00565386624040257 1 1 1 1.10891026911328 Sc:Vv 0.404294159878128 0.22802443000109 down 13696 M620T258 620.273361852477 620.266696963586 620.275620604952 258.381 247.571 262.114 27 24 4653 10563.753 17575.2081860465 9807.87 36787.2554054054 16574.987368421 29596.2555555556 8420.85333333333 5499.89082352941 12835.7592121212 9109.87087499999 10578.46 16728.7754615385 14999.7950909091 19824.193882353 22816.5431666667 11042.5487368421 11778.7415789473 26281.9756097561 20138.6655555556 14252.5393333334 9609.48202713676 6771.40071428574 8775.18162162162 15722.0334081633 7321.6126 13252.0559521484 [1311][M+3]+ 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Glycobismine C10685
M620T313 0.193252397928777 0.00463644525890028 0.00216450216450216 0.0110771564537473 0.00565386624040257 1 1 1 1.33122120399076 Sc:Vv 0.634867182262622 0.134576819419389 down 13690 M620T313 619.601683301392 619.596630236465 619.606893468106 313.236 311.18 314.816 13 13 4211 11024.7318481445 3894.69894736843 2220.83399999998 5009.98628571428 9351.20999999997 10551.5012352941 12465.36 7045.34258823529 4571.43173435756 3253.53827311198 2027.6133219401 5343.57500000001 3839.43218749999 2449.08683776855 5035.58349609375 2033.3158656529 6012.951171875 2846.52246153846 12744.4224 3760.22926666668 4583.85697501046 1626.4566519601 461.388868059431 3415.25043898362 215.924896240234 1227.615 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M620T38 15.8288148419573 7.77144677471717e-06 0.00216450216450216 0.000105751041354571 0.00565386624040257 1 1 1 1.60566184768264 Sc:Vv 0.122590723434913 3.06588024232882e-08 up 13698 M620T38 620.28793423575 620.285545444431 620.294140504868 38.2385 36.514 41.935 14 14 10153 634.04303656684 786.215419544893 265.887239155016 1086.38396654631 704.297370013069 1081.13078625997 10204.1675 8951.42511627907 8077.39983333333 10677.0672727273 9728.71499999999 7577.189125 10182.8656428571 10235.8429411765 1999.71022380482 1476.90142501028 1275.79164886475 390.776055988512 680.67411282188 1285.33924604717 13006.2776470588 8918.03733333334 22312.9445238095 33125.4045 35343 22591.281 [1315][M+1]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M621T333_2 4.96830269787652 0.0158007652807231 0.00216450216450216 0.0304490407155321 0.00565386624040257 1 1 1 1.33609208882976 Sc:Vv 0.0773328391195842 0.0773476588234338 up 13703 M621T333_2 621.092195212262 621.089648831617 621.094559901381 333.062 320.896 336.876 13 13 3924 1831.81107464959 3997.44000000001 2543.6025 75.3076332493832 499.079457600911 2102.89428710938 5540.30440000001 5176.81363453585 5371.976 5280.47811764707 6164.10230769231 4761.03405555554 5567.92499999999 5250.61364067925 3101.64167336857 2840.85815968233 2303.15287870519 1415.9300698673 324.153801413143 1820.7967708812 11306.5833333334 15249.0753428141 10632.3613181818 7927.7090625 15342.2190000001 13052.1830526316 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M621T42 5.78046339993768 0.00092362894076162 0.00216450216450216 0.00312672198575709 0.00565386624040257 1 1 1 1.24619623757387 Sc:Vv 0.241871675417007 0.229429372822321 up 13707 M621T42 621.248527665299 621.245951560451 621.252030671287 42.077 40.102 60.38 15 13 7855 2268.76166585286 1980.37202072144 2126.27051210403 2102.51462173462 2034.3507019043 1948.79225031535 7546.09131578947 9960.408 4555.93314285714 9900.63952941176 7975.38415 7127.23390358373 10801.4161212121 9258.557 3266.14117793033 1912.60069084167 2699.18079328537 2432.73947726979 2104.91888380051 2704.0974881649 8435.983 24951.6224137931 23891.3978947368 7827.897 23979.004625 21998.5163157895 [M+K]+ 582.287 77 1 95 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Aralionine C09999
M621T480 17.4411331809259 0.000265976782865973 0.00216450216450216 0.00121064229042015 0.00565386624040257 1 1 1 1.51068022997324 Sc:Vv 0.426973215207349 0.109682539953757 up 13701 M621T480 621.025064562258 621.017182701437 621.027181199568 479.629 472.936 502.929 31 23 21494 3330.14756774902 3483.20314285715 895.837021276596 12111.0447241379 5449.32663091024 11783.8625806452 135027.632195122 75990.9247999999 93484.0965000001 97701.1907586207 79414.2443181818 167736.541769231 171293.462057143 40948.8336666667 10441.7613333333 837.013805934361 3627.32783018868 4424.60735294118 1879.568 8761.50052173912 181303.794642857 140619.820857143 83503.5370000001 117411.090809524 82625.6538461538 102298.749652174 [1316][M]+ 120 12 108 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M621T512 0.0517688542360199 0.000188694440752028 0.00216450216450216 0.000937254136004055 0.00565386624040257 1 1 1 1.58874216076913 Sc:Vv 0.584466322569317 0.0904271402812847 down 13702 M621T512 621.076462556645 621.074470555543 621.078390636942 511.5085 509.678 514.375 20 20 29950 29851.0996000002 34316.5980000001 7144.94699999996 79074.2524736842 39758.4736666669 60460.3644705883 162366.215565218 75159.5796000003 72193.8033000001 58398.665192308 52933.0351499997 58374.1849999998 45459.8971999999 21461.1973125001 12047.527125 9109.6297272727 64753.0985789475 11272.1682352942 8161.46363636366 32894.8864 1469.75914629768 2338.57295036316 2316.04545593262 1397.23364868164 1066.04135513306 1982.88879394531 [1317][M]+ [M+K]+ 582.113 6 11 89 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M622T34 3.67097507577959 0.00233654742389333 0.00432900432900433 0.00643988416472043 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.15453300413279 Sc:Vv 0.253236166956055 0.112298632129326 up 13719 M622T34 622.450121780429 622.44645758967 622.454929196595 33.778 32.438 37.46 19 19 3076 614.885304042271 2363.02125 440.348944425583 695.146666666667 635.208956582206 1344.513 1522.31633333333 1160.48480987549 1400.41416666667 1017.235 1060.01401410784 2063.80533333333 1649.47555555556 1220.6446 4501.8 1838.71246010917 2070.939375 1830.89333333333 2814.13011111111 774.258194923401 3044.39142857143 5278.17477777778 7791.95858823529 5008.11771428571 4568.535 5834.672 [M+K]+ 583.496 [M+H-2H2O]+ 657.456 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M622T474 0.0593467447628228 4.37932077757479e-09 0.00216450216450216 1.31976233199127e-06 0.00565386624040257 1 1 1 1.71548641256669 Sc:Vv 0.403563448859568 5.79253870898946e-08 down 13716 M622T474 622.217476996755 622.214840194229 622.220297180616 473.846 466.116 476.617 19 19 11064 35982.275 23166.6959090908 42551.64 32025.2891999999 32508.6312857144 48753.0476190476 12042.018 8418.54088235293 9017.63139415923 4842.10446153848 4680.30619047618 5142.02593231201 4747.76210526315 11130.6181818182 17599.547375 18580.7760714286 19574.2628571429 24033.5271428571 13583.0366 13226.15 2817.92893580386 3283.18831634521 3732.71555328369 3139.15152380952 3651.01371002197 2886.85057721819 [1321][M]+ [M+NH4]+ 604.183 115 9 82 TRUE FALSE 1 score{0.9629}adduct{(M+CH3CN+H)+}name{Naringin}labid{L0173} 0 1 1 Naringin HMDB02927 Phenylpropanoids and polyketides C09789 10236-47-2 442428 0 - - 1 Aldotetraouronic C20573
M622T478 15.022027625589 3.24170581727498e-05 0.00216450216450216 0.000275182204286657 0.00565386624040257 1 1 1 1.43836267851007 Sc:Vv 0.30032278682332 0.037340803233114 up 13710 M622T478 622.027216591057 622.023879512722 622.03139400477 478.399 464.565 505.206 31 22 12218 3174.03999999998 1292.04627777778 1323.81052631578 6626.41617647059 4267.80557142858 4020.036 61429.4743333334 53394.9363749999 42348.6 46333.3895999999 37835.8187619048 63500.1421875 62506.6633499999 20201.197 3912.79999999999 824.142586263021 897.373046875 2967.36888888889 1017.18473229041 2531.56086109303 108998.083944444 74619.7253809523 42382.4214782609 56222.3592 40036.4193103448 46539.6799999999 [1316][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M622T512 0.0469941509926593 1.78124868480548e-06 0.00216450216450216 4.14695857173426e-05 0.00565386624040257 1 1 1 1.72999074639791 Sc:Vv 0.489982928655925 4.5022843842968e-09 down 13711 M622T512 622.078937868955 622.070173100214 622.082064110263 511.5085 510.314 514.375 18 18 7870 8541.1144 11006.9017333333 4443.03995513916 18132.0637499999 12150.7436923077 14940.8775 36133.8546 21707.4148571429 19205.96 16503.78 13299.7479999999 15287.568 13617.288 4935.51090909087 2930.19599999999 3759.38340000002 20821.921 3834.76579999997 4355.57446289062 8736.25090909086 447.276489257812 811.77772639348 407.99571110652 564.40991973877 469.058768136161 399.08837890625 [1317][M+1]+ 6 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M623T186 11.8758253053283 6.77864821680442e-05 0.00216450216450216 0.000448237160207928 0.00565386624040257 1 1 1 1.27428384992868 Sc:Vv 0.363340450450435 0.23664679735982 up 13730 M623T186 623.229410847761 623.226410048655 623.231306432647 186.3815 171.231 192.819 28 21 60972 29552.92964 12254.1375 102888.384079208 22910.9848076923 20895.6533333334 13639.065 232018.2306 109221.366352941 251074.214554217 260520.968658823 239691.214783784 185813.238222222 183220.84 69552.8052631578 7843.26791127523 1886.06505882353 5390.94876403809 3319.58103355995 1373.48065063477 7112.17960855235 201004.05 144128.32 613247.867142857 162214.826666667 171806.155296296 264414.6362 [1324][M]+ [M+Na]+ 600.24 129 18 161 TRUE FALSE 0 0 1 0 - - - - - - 4 (3E)-phytochromobilin;(3Z)-phytochromobilin;15,16-dihydrobiliverdin;bilirubin CPD-15004;3Z-PHYTOCHROMOBILIN;1516-DIHYDROBILIVERDIN;BILIRUBIN 4 Bilirubin;(3Z)-Phytochromobilin;15,16-Dihydrobiliverdin;12-Ethyl-8-propyl-3-vinylbacteriochlorophyllide C00486;C05913;C11630;C21428
M623T404 7.66616881214468 0.012946288555718 0.00865800865800866 0.0257763784165244 0.0176845392272772 0.944444444444444 0.75 1 1.17941917750177 Sc:Vv 0.647049706601862 1.39812254425133e-08 up 13722 M623T404 623.042160484738 623.035028585419 623.044155079576 403.7345 399.648 406.507 18 18 3417 4864.54111764706 4764.45 1640.36437500001 3536.53333333334 3767.8025 3290.20307692308 2495.34799999999 3999.8096153846 4498.31460000004 5128.25454545453 8489.08471914438 5967.94550000001 1937.59333333333 12853.0652631579 1462.42499999999 3048.14219011579 2897.06470588236 1851.9541422526 2512.72692260742 858.770202636719 16798.1347368421 17904.5217391304 1505.84530874399 12180.7104 4725.59178513747 9790.32000000004 112 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M623T418 24.0886868020781 0.00520908657550675 0.00216450216450216 0.0121562586082241 0.00565386624040257 1 1 1 1.27166667073867 Sc:Vv 0.121867282659325 0.00685481456472777 up 13727 M623T418 623.177272504359 623.175695113031 623.184335817628 418.41 414.654 426.935 21 21 161944 4130.57934570312 9861.06665624999 4337.75365193685 10883.1261891892 3581.54400000001 7107.8054 238500.848842105 187422.8136 193195.56925 198821.91765 195094.254814815 169799.4975 199226.247846154 238362.33 3933.44815340909 4970.96674547697 5689.46420992338 4025.79125 503.870399999997 3838.07458064516 291911.841000001 272655.018 16543.6228125 754962.207142855 28966.3999999999 228400.3015 [1323][M]+ [M+Na]+ 600.188 14 10 464 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M623T476 18.0062829769353 5.8179571292993e-06 0.00216450216450216 8.80331042074284e-05 0.00565386624040257 1 1 1 1.42568049118901 Sc:Vv 0.583908021275324 0.0452497672096116 up 13721 M623T476 623.024511928269 623.020642687771 623.026303648786 476.214 472.936 482.757 19 19 9786 1651.36087313565 1666.55981818182 1100.8561189071 4634.598 1323.35596951571 3212.825 42484.2960000001 30186.5032380952 37444.0875000001 35666.0996363637 34479.336347826 82806.3029999999 96580.3322676056 17828.1262962963 2966.25 454.098907470703 1313.68431454613 2608.99603225806 628.389526367188 2149.3803112793 82141.0676666669 62338.5408888889 37064.0371428571 73806.3448965517 28072.0228571428 40644.6947199999 [1322][M]+ [M+CH3CN+H]+ 580.992 115 2 65 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M623T508 19.6529535358338 0.000146699201941796 0.00216450216450216 0.000783487279068867 0.00565386624040257 1 1 1 1.66348609729055 Sc:Vv 0.198464723175617 0.0367121526954097 up 13720 M623T508 623.014557634064 623.011712954139 623.018946061935 508.463 499.414 514.375 15 15 6639 893.410034179688 1493.15897310697 1073.50494384766 1501.9923328218 1283.24319458008 1520.62857142857 6811.58533333337 11501.3184 12341.0559999999 9550.2481818182 9684.40490722656 7487.62292734782 9089.30165608724 10308.0733684211 1990.05954545455 1236.04491666666 2176.02654498556 1821.11714769446 1025.59628850763 802.204599999993 30235.0595652174 67243.753255814 14667.1881481482 89168.811 12952.4418 27555.9460465116 90 6 72 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M624T186 11.1874580970807 0.000116550335623448 0.00216450216450216 0.000659741115033644 0.00565386624040257 1 1 1 1.27004765601988 Sc:Vv 0.403977631895826 1.90898419798073e-08 up 13736 M624T186 624.232755038148 624.230659835059 624.234914106197 186.405 171.665 192.098 23 18 22082 12546.7756944445 5112.63250671387 39579.2965217391 8763.20172413793 6224.832 6407.72642727556 57062.6169473683 39371.255 62900.1037777777 95631.1683333333 99456.3462790698 59289.7492592593 61995.733923077 25557.9001304348 2915.26674220873 1212.69708442688 2620.85928100586 1793.8016228309 566.06204693134 3137.20849609375 66490.7695263158 46323.8588235294 145037.16845 199931.980648352 53389.8978260869 89873.0040833333 [1324][M+1]+ 129 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 6-methoxypodophyllotoxin 7-glucoside CPD-16747 0 - -
M624T197 0.244360794126688 0.011496281591258 0.00865800865800866 0.0233682196867946 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.09394380576612 Sc:Vv 0.184550095219934 0.184148456318888 down 13738 M624T197 624.479514783135 624.47574462061 624.483025685023 197.1725 185.678 202.239 20 17 3844 4855.44328308105 6921.791875 6017.20348182091 4518.9825 10280.3410810811 1431.09608333334 8469.66208333334 5809.48723809524 7185.94366666666 5567.49105000001 9509.22407499999 7079.24213636364 7050.18078947369 8102.256 15363.79 22675.3191 3933.09566666667 6294.31911627907 10612.821 2435.13692307692 416.212096296038 608.374291363884 5256.78499723736 348.423995479461 2856.50145370896 1774.34220728381 116 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M624T34 6.9892038285233 0.00049483322672626 0.00432900432900433 0.00192960339854747 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.38333386612015 Sc:Vv 0.15517977783659 0.0773506639161591 up 13737 M624T34 624.466312931682 624.462426760443 624.470071579297 33.766 32.254 36.71 25 25 28552 881.019163131714 8256.7179 1363.201 2783.095 1829.22833333333 3082.542 6000.90241666667 4632.03000000001 4135.04 4832.443 3951.354 3636.94285714286 3840.288375 4458.59485714286 18668.5036363636 6776.81142857143 6399.55875 11922.18 13328.2 2050.29016666666 11404.5075 27835.3016428571 49582.65 31304.3563636364 31592.84 33272.9714285714 [1326][M]+ [M+Na]+ 601.478 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M624T418 11.1778099083669 0.0140057648610499 0.00216450216450216 0.0275314792628931 0.00565386624040257 1 1 1 1.08949642129638 Sc:Vv 0.137774373539333 0.0599043189830537 up 13734 M624T418 624.180766531977 624.179008076024 624.184081438512 417.55 403.398 419.161 14 14 40940 2561.58673095703 4021.59436035156 4333.72980194092 4900.62839548211 3555.77174835205 4450.13452148438 65068.5392105263 50572.5464285715 55569.1242857143 53605.1200000001 53129.7800000001 44358.5104999999 54398.6379500002 66876.8249999999 2707.81479492188 4304.33659362793 2138.81250000001 2297.60737609863 2588.33801269531 3791.48850708008 85460.7690000002 70700.2290000001 8586.94367980957 210196.0735 8715.51999999999 64260.6038095237 [1323][M+1]+ 14 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 epsilon-Rhodomycin C18640
M624T468 0.11930240003949 1.75142891090819e-06 0.00216450216450216 4.13304508332809e-05 0.00565386624040257 1 1 1 1.38407153707186 Sc:Vv 0.880683500391259 3.49355593842123e-08 down 13735 M624T468 624.233059205744 624.230813188379 624.235195917792 468.0495 461.466 470.586 26 26 29609 34259.3364705883 33182.123076923 66561.972894737 39585.6262105263 40820.46195 56964.98 39860.0605263158 8676.038 7885.91183333333 10088.793 9937.75699999998 7025.10028571427 3305.57753333334 13778.53848 20632.8754210527 19395.6714 28233.4961666667 24944.6192307692 16634.4078421052 14836.1226315789 4084.66766666666 4370.63076923077 2942.73692307693 6371.30416666667 4939.71705882353 4330.48000000001 [1325][M]+ [M+NH4]+ 606.198 37 6 197 FALSE FALSE 0 0 1 0 - - - - - - 1 6-methoxypodophyllotoxin 7-glucoside CPD-16747 0 - -
M624T475 11.9351337248842 5.12290930719233e-07 0.00216450216450216 1.8087100517916e-05 0.00565386624040257 1 1 1 1.27668808129287 Sc:Vv 0.446459122525699 2.60830921443978e-08 up 13732 M624T475 624.025940711872 624.021750061464 624.027824456843 475.421 455.115 489.428 21 16 3942 1102.84423828125 1053.86607638272 369.707612537202 929.061417289402 1066.20078531901 948.095963251023 16817.4864047619 10396.7374736842 8934.18144444443 15037.7517931035 13726.4731851852 17591.3705357143 27167.6563170732 6147.00392 1335.67404452237 344.220842285156 435.576531982422 832.440588235292 295.698344837536 513.292400000002 25241.1735 19052.3549999999 12700.4624782609 25326.6435172414 10578.4685714285 13929.9109 [1322][M+1]+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M625T146 62.1364657079098 1.64572040520234e-07 0.00216450216450216 8.87556642383668e-06 0.00565386624040257 1 1 1 1.95228464102824 Sc:Vv 0.336358534325974 0.285275285815947 up 13751 M625T146 625.295373875268 625.293234737141 625.296658830298 146.452 137.234 154.152 14 14 10248 987.071192932129 875.361035216088 834.238128086306 1177.09897771871 1077.48107850318 1114.4468173323 39024.8289302326 32056.7765217392 26551.4514782609 55463.0336129032 45060.3175081967 50978.659943662 22921.2907 24592.6830666667 2813.93542480469 742.501240123402 3393.34075701678 687.832802194064 284.906196289063 1516.86463132112 81626.2220454545 74400.019 56825.6396551724 28741.8761643836 81036.2420408163 47056.0870399999 [1330][M]+ 21 1 17 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M625T225 5.0408864397784 4.9198765743541e-06 0.00216450216450216 7.97834329443879e-05 0.00565386624040257 1 1 1 1.26083468539266 Sc:Vv 0.343550043119211 0.250456137693982 up 13752 M625T225 625.329390991076 625.324798976133 625.33378110971 225.157 213.903 230.019 15 15 2050 2152.21405578613 882.294852215311 1928.51564025879 1544.64309692383 1004.84830856323 1458.56943766276 7365.64383333333 6036.44689655173 9712.47894736842 9181.54714285715 7113.75272727272 5394.546 6386.84567857143 2336.35847619048 1770.525 5562.30609523809 1860.66120656331 1123.1874593099 950.692102341425 1661.3355 7198.47469482422 7252.32571688565 3229.875 5207.54705882353 5189.09815384614 6030.52742105264 199 1 22 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Dauricine;Avermectin;Avermectin C09419;C11956;C11971
M625T510 4.37352593534711 0.000125062680573804 0.00216450216450216 0.000697846196253544 0.00565386624040257 1 1 1 1.05493858597246 Sc:Vv 0.306216511132848 2.19912215055172e-08 up 13740 M625T510 625.003562780521 624.999027179639 625.009164959427 510.453 499.109 514.787 24 22 3534 1477.63350000001 3194.09474999999 1740.45 2202.21250000001 2544.63142857146 3030.62837500001 21674.2892000001 13621.44056 14747.796 14818.5961578946 11929.7834761904 11322.4998 12266.7345217391 6296.68377685547 2545.06799999998 2211.37566666664 4902.4379196167 2289.29090909093 831.542474746704 2976.21818324498 29513.8902857143 15348.894375 6440.30555555556 17396.0929411764 7054.50531578945 9466.26333333329 [M+H]+ 623.987 90 1 88 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M626T317 0.16423915019747 0.00215092399121936 0.00432900432900433 0.00604985965664259 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.24034096361521 Sc:Vv 0.228000397957795 0.0311486443615634 down 13755 M626T317 626.120005929301 626.112426205288 626.126586451536 317.422 311.152 320.938 16 16 21868 24983.0884723663 20681.9571065903 83681.9411424206 16338.0469822739 16411.5628790086 8743.68887500001 19626.21478125 12941.4558 9754.89333333332 12460.14 10800.5705128205 12898.37735 17386.624 14060.5088695652 23166.1172399521 19663.3751456968 15251.94 9056.61795238094 4905.57666666667 11278.8342857143 5075.39062500002 8276.41694444445 6329.03265380859 19283.3726837158 8915.46366666667 8899.16902439025 [M+Na]+ 603.133 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M626T33 13.0232627706517 0.000321469271687258 0.00216450216450216 0.00139208627153853 0.00565386624040257 1 1 1 1.63594057037866 Sc:Vv 0.241564938839393 0.229680431348844 up 13762 M626T33 626.481490795447 626.47732864825 626.48526770703 33.298 31.654 36.71 23 23 30500 625.1 3955.614 286.881118774414 1710.21 595.823830604553 1757.2035 2389.23666666667 2762.971 1957.12 2463.129 3207.585 3165.17571428572 1520.40208091736 2045.0864 11375.38375 5555.303 4005.75 6896.78 7602.25 1043.588 6738.474375 18364.7414285714 39634.1281818182 17853.4569230769 26064.5466666667 22764.9791666667 [1326][M+2]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M626T401 5.01208220107467 0.000616019654037209 0.00216450216450216 0.00229121894100458 0.00565386624040257 1 1 1 1.08691411073184 Sc:Vv 0.125586434737156 0.115966189373379 up 13760 M626T401 626.251664414125 626.249906034707 626.255214338908 401.361 397.679 402.991 14 14 13929 5829.41757202148 3310.21219590131 6326.06730741613 3802.89169491039 3681.70307540894 4050.68402099609 13016.6319411764 11671.282 14907.09 14846.2418750001 15139.0164705883 13308.2152631579 10856.391 12405.7818181818 30618.6857515223 20571.9262466431 19199.8407700483 19130.5753676471 3354.44746229384 92234.5680218865 35040.3263157894 34439.1757894738 11322.5082352941 51597.3915789474 12624.0177142857 21624.301875 98 2 48 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M627T305 0.104343530978908 0.000334631261095405 0.00216450216450216 0.00143429082635752 0.00565386624040257 1 1 1 1.37363824452848 Sc:Vv 0.526791531101631 3.0158313837993e-08 down 13766 M627T305 627.188524869053 627.186579749845 627.190614724632 304.559 294.732 308.683 26 20 57483 105659.808 55532.7582352942 196623.244800001 31035.131 155789.196381443 52463.4200000002 11951.6714210527 79458.0899999998 133346.019625 127050.521947369 130976.985842106 88397.4888888887 88021.9852800002 202368.942777778 56079.7453333333 14236.3 45296.35853125 41753.2422222222 12239.25875 68862.0040000001 13917.9411994086 15245.2940266927 11489.048188862 18346.6125 12403.4488750257 14361.9057633249 [1333][M]+ [M+K]+ 588.225 50 8 120 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M627T321 0.207242128235224 0.000703727222460678 0.00216450216450216 0.00253484097869798 0.00565386624040257 1 1 1 1.06920368758712 Sc:Vv 0.144328061315012 0.113156640014109 down 13767 M627T321 627.183508117835 627.179326584958 627.189810696522 320.588 319.086 324.455 15 15 64645 54539.8954285715 41026.3402173913 112184.914285714 20259.4324090909 51635.7506561279 27641.4090484619 41132.6602380953 34406.9836190477 48345.8556315104 38033.3895454545 45615.1852173912 52995.6 42144.3012782506 40602.8968571429 71636.5442105263 61542.6835263158 65880.9495000001 45723.012105263 12179.1539764404 250704.867368421 16198.98203125 20149.8774520874 7202.75935363769 20519.9104492188 5335.56624348958 10538.2186744327 [1329][M+2]+ 25 9 184 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M627T475 0.142445652760164 2.65713759646981e-05 0.00216450216450216 0.000236821222044743 0.00565386624040257 1 1 1 1.41414114409598 Sc:Vv 0.132937112777436 8.94202618854887e-09 down 13765 M627T475 627.172881650496 627.170811956244 627.174217580063 474.6715 467.456 476.745 26 26 50254 139472.674285714 229240.238095237 228139.875 86349.5280000001 119614.117714286 176664.469047619 238874.5548 208130.263428571 197373.906428572 188609.2635 160714.4247 183247.762857142 228414.957952382 158496.98 125817.552818182 96925.6105714288 136339.017142857 175739.422857143 77481.3015000002 72394.952 46466.4 52557.0051923076 40770.8080000001 29688.5056 40377.3314285714 41589.1350000001 [1332][M]+ [M+Na]+ 604.183 115 19 134 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aldotetraouronic C20573
M628T305 0.157596232134945 0.00252923249959689 0.00216450216450216 0.00685639531882882 0.00565386624040257 1 1 1 1.24577469260291 Sc:Vv 0.510695727461753 0.0674065358328663 down 13778 M628T305 628.191436109433 628.187721401281 628.193224493624 305.187 295.394 312.722 21 19 16378 72983.15325 18284.76225 59769.8325000001 11264.176 58944.6857142857 21528.31356 20597.7235263158 20474.7165454546 31766.8835294117 34614.6850000002 36009.8673529412 23169.4315625 24579.0468 68428.8580208334 16277.8465384615 5886.125 8840.14080000002 11610.3811764706 8789.41800000001 12322.3396 12670.9884914822 9253.12959917854 7491.76994772518 10965.6356901281 11405.2199707031 9315.09919819079 [1333][M+1]+ 50 0 0 FALSE FALSE 0 0 1 0 - - - - - - 8 kaempferol 3-O-β-D-glucosyl-(1->2)-glucoside;rutin;kaempferol 3,7-O-diglucoside;quercetin 3-O-rhamnoside-7-O-glucoside;kaempferol 3-O-β-D-glucosylgalactoside;quercetin-3-O-glucoside-7-O-rhamnoside;kaempferol-3-gentiobioside;luteolin-7-O-gentiobioside CPD-8067;RUTIN;CPD-8034;CPD-8011;CPD-15105;CPD-5521;CPD-14847;CPD-14825 6 Rutin;Lucenin-2;Kaempferol;Kaempferol;Multinoside;Quercetin C05625;C10102;C12634;C16490;C17563;C19796
M628T315 0.232784715547991 0.00139494526696312 0.00216450216450216 0.00429216736552876 0.00565386624040257 1 1 1 1.13591249752109 Sc:Vv 0.356809000720604 4.05070689762771e-08 down 13775 M628T315 628.104131729026 628.101516794802 628.114583026918 315.4085 311.114 319.238 14 14 3737 13370.1477954545 7822.84557142857 4877.88139999999 13704.6511469302 4066.33599999999 13955.9331581809 16911.7453913044 16303.0108725808 8988.83171999998 10602.4469715465 8428.14051428571 4673.62000000002 11984.9582608696 9435.99046979632 14496.0070079457 8835.24983333331 4159.2218181818 11183.3838762556 7530.48428571428 14479.4 4392.61646666667 6991.95076923077 7204.70731145685 11049.8011779785 7190.83389282227 9174.04528531161 [M+K]+ 589.134 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M628T35 5.49675656928312 0.00101471628882904 0.00432900432900433 0.00334863349315911 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.25212613837614 Sc:Vv 0.238997696143025 0.20011681537035 up 13781 M628T35 628.496065518879 628.490738733908 628.49939570497 35.2435 33.454 38.179 22 22 7177 622.637057304382 4413.82469230769 598.92860921224 1494.61875 1157.73857142857 1406.08 3068.99866666666 2528.08333333333 1713.42835540771 1853.41714285714 2865.65714285715 2647.56566666667 1857.7 1618.056 10388.5090909091 8832.56716666667 3765.528 5046.54166666667 4926.980625 1742.82525634766 3758.11633333333 8152.155 17848.35 10140.155 9862.11461538461 8614.49945454545 [1326][M+4]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M628T475 0.152550758265782 1.69142747468771e-05 0.00216450216450216 0.000174899848899766 0.00565386624040257 1 1 1 1.38529648752939 Sc:Vv 0.136146749877184 7.20470554559531e-09 down 13777 M628T475 628.176426636101 628.17293743375 628.178849788183 474.5415 467.456 476.745 26 26 12856 36073.519047619 64549.3009523808 66835.9012941177 28042.5877894736 36328.4159090909 50672.4082857144 60219.6576000001 58435.3592857142 49980.7803157895 47062.614 43163.9466666667 53957.8890370371 65251.7723809524 45587.9666666666 33883.6010454546 24843.0587142857 35886.7542857144 43994.8785714286 21755.8228571428 21753.9257727272 16936.6218 13689.63685 12207.169 7592.51333333333 11618.46 13413.2777777778 [1332][M+1]+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M629T32 32.753169392634 0.00143087057881195 0.00216450216450216 0.00437295175333821 0.00565386624040257 1 1 1 1.72787368295081 Sc:Vv 0.307756980354829 0.259911928474646 up 13795 M629T32 629.399936597535 629.395248500613 629.403753970992 32.354 30.632 35.229 18 18 50078 736.656024932861 1181.4134 825.704233986991 746.353519984654 1137.2538 1512.15933333333 1411.601 2118.98133333333 2409.68933333333 1721.016 980.456617355347 1608.50093841553 1499.5708 2538.39 5947.16274261475 1579.00839265188 1337.866 5481.10545454545 3347.15318181818 1075.1 3072.29090909091 49002.935 98428.16 48367.449 82969.1266666667 57133.1466666667 [M+K]+ 590.437 2 2 152 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ubiquinone-6 C17568
M629T468 0.0607257393402647 4.1572735014411e-05 0.00216450216450216 0.000327150911608529 0.00565386624040257 1 1 1 1.72178558586307 Sc:Vv 0.188076113003661 0.0959489666488289 down 13786 M629T468 629.188233813428 629.185649896592 629.190789083867 468.023 460.797 483.209 36 26 418537 321167.109000001 1398237.11157895 1527152.5038 478070.333684211 663129.163105265 539472.168526314 488524.383157895 384345.519578947 445755.826415094 289131.952631579 279932.928 335029.699561403 423453.67094737 352738.157894737 403594.78965 348527.4135 511732.000000001 589608.438000002 338666.4141 231208.822894736 104598.08275 107158.894736842 89396.6911111111 42409.6886363635 128485.05124 110509.247368421 [1337][M]+ [M+Na]+ 606.198 37 15 541 TRUE FALSE 0 0 1 0 - - - - - - 1 6-methoxypodophyllotoxin 7-glucoside CPD-16747 0 - -
M630T163 12.1070657925828 0.000132306305979515 0.00216450216450216 0.000727901375480188 0.00565386624040257 1 1 1 1.41632648889093 Sc:Vv 0.124234434065751 0.0840191502474601 up 13803 M630T163 630.250701413748 630.248256258838 630.252206837817 162.8445 157.228 166.262 14 14 7177 2318.60257291794 1392.38793649981 2819.59445504581 1478.32742864435 2084.90535574248 3937.08648681641 16603.6581818182 20639.6716285714 15981.0585217391 15100.2490434783 17132.0309285714 18977.7559090909 18902.5162857143 13619.2795357143 2428.03891499837 820.473579101562 4789.6627468533 1901.9255065918 1499.73497061894 4651.37371767484 103198.812271605 48630.7911290322 13697.6770833333 13315.1994642857 20047.245 23622.81825 [M+Na]+ 607.261 33 3 74 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M630T454 0.117568688312847 0.000263089489337035 0.00216450216450216 0.00120168730619096 0.00565386624040257 1 1 1 1.46282349836799 Sc:Vv 0.31680216744247 5.98051644755141e-09 down 13806 M630T454 630.307709337705 630.305366344661 630.313377234051 454.266 452.048 467.073 14 13 6151 31423.1939655172 42035.6108108108 66056.4892686567 20792.1419142857 16156.5474 17432.3029285714 21003.084 14163.7958571429 12190.3593980944 11812.4304635184 11227.462298584 9078.68125000002 9963.59154545454 7590.62009821711 5686.23722839355 5177.27745225694 971.972400000007 4691.76750343724 4982.59373715049 6154.93617391303 1058.98779999999 3512.81769137912 5061.27177853054 4995.8873240153 5214.83394091057 6316.01978302002 29 10 19 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M630T468 0.0634809031332379 3.89870264203401e-05 0.00216450216450216 0.000313151081894506 0.00565386624040257 1 1 1 1.72895175584818 Sc:Vv 0.256436430855804 4.69196388697869e-09 down 13800 M630T468 630.191937771277 630.189908499343 630.194348538703 467.9275 460.797 483.209 34 26 114497 86635.5450000002 370892.416499999 387881.186699999 127679.556388889 168939.927368421 139781.4869 134169.618947368 90828.9107368419 77688.7115789471 76315.0784210528 72965.1450000001 55837.3840499999 105463.474736843 86556.1052631579 104511.7125 89537.8015 137617.142 155697.732000001 87746.0659999999 63136.3618421051 26886.32905 28955.4947368421 30962.7257692308 29965.5840000001 28928.1394736842 33638.8357894736 [1337][M+1]+ 37 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 7''-O-Phosphohygromycin;4-O-Phosphohygromycin;Glutathione C03368;C19850;C00127
M630T501 0.0604017150921147 0.000139198014907652 0.00216450216450216 0.000756610426142154 0.00565386624040257 1 1 1 1.78948092527155 Sc:Vv 0.127531926912963 0.0494417874479667 down 13804 M630T501 630.307926192625 630.305280158474 630.309710106473 500.5265 498.083 503.677 24 24 16131 74220.7990000001 51765.5502000001 85094.3680952384 41529.5564705882 26420.5464 35073.8716428571 39264.5816875 33458.0468181818 34571.9811724138 36821.5347826087 31510.4685714285 27525.5933333333 26036.0496 33083.90824 7939.21150000001 12483.5860465116 9499.04591999999 8222.51294117649 10747.5432272728 14752.7964 4943.30100000002 1784.18270874023 5056.4181818182 646.956939697266 6579.261325 5041.00857142858 [1341][M]+ 58 15 64 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M631T405 5.75292413872655 0.00142620281313889 0.00216450216450216 0.00436208805256865 0.00565386624040257 1 1 1 1.0355747781117 Sc:Vv 0.11593755389382 0.0998528866447223 up 13814 M631T405 631.161468197006 631.155339465514 631.163489425125 404.75 399.819 406.052 13 13 10252 4322.01055036272 2067.3180847168 4426.19372558594 3055.47003728693 3079.033203125 1745.46311257102 17285.0475 13725.9239473685 18030.7205833333 14911.6877619048 13673.6615909091 14986.7991818182 17202.56 17293.1356551724 2145.59972348421 1383.74793497721 1415.75866168478 2247.28977272727 851.50888724949 1866.46563720703 20686.7822222222 31849.6650307692 14781.387025532 60585.1296875001 6963.89684210527 22468.8281481482 112 3 51 TRUE FALSE 0 0 1 0 - - - - - - 1 kaempferide 3-O-β-D-glucopyranosyl -(1->2)-O-α-L-rhamnoside CPD-14962 4 Diosmin;Physcion;Spinosin;Isospinosin C10039;C10382;C17834;C17837
M631T469 0.19931714870241 0.000297617754245549 0.00216450216450216 0.00131544809649057 0.00565386624040257 1 1 1 1.24973266828118 Sc:Vv 0.22408441943132 0.191340268318669 down 13815 M631T469 631.194356755423 631.19003287754 631.203332263665 469.043 458.876 494.649 37 26 25448 28751.7873548387 103286.476923077 102639.7701 39256.4246666667 48233.5742352942 42460.2286190476 39129.3831578947 28413.0311578947 25657.4879473683 33271.7198297873 21348.195 18481.288 32441.3614736842 28879.4880000001 29619.52305 25284.7198095238 40051.6479999999 41832.7500000002 24716.4884 19808.2133333333 33020.6957142857 12093.48096 13858.3416666666 16314.86448 12867.1817647059 21262.0468965518 [1337][M+2]+ 37 1 164 TRUE FALSE 0 0 1 0 - - - - - - 1 oxindole-3-acetyl-aspartate-N-beta-glucosyl-beta-1,4-glucose CPD-9603 0 - -
M631T501 0.0568152077532733 8.74956018017184e-07 0.00216450216450216 2.57171447595701e-05 0.00565386624040257 1 1 1 1.81136560006263 Sc:Vv 0.180673780612358 0.0917852184331825 down 13822 M631T501 631.310176519593 631.30720114977 631.31215820281 500.5785 499.409 503.804 20 20 5079 26533.6222499999 17351.446 29778.3331111111 17029.852 9918.57756756755 15100.1253333333 13783.2081428571 12980.357 11019.7453636364 13231.0774285715 10472.2408421052 9397.91999999999 7554.18944444445 12031.5885 2637.42953213778 3234.69105555557 2694.53449999999 3780.25872340426 4434.78492857143 4733.21694999999 1653.60262625558 1003.23239898682 1530.88075811213 520.100183823529 1972.62 1693.62886103877 [1341][M+1]+ 58 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 6'''-Deamino-6'''-oxoneomycin C17589
M632T501 0.063628526212727 9.42283698448691e-06 0.00216450216450216 0.000119896422539624 0.00565386624040257 1 1 1 1.77640288234705 Sc:Vv 0.232810392556914 0.128293895061085 down 13831 M632T501 632.312557947536 632.308357698207 632.31455221757 500.671 499.443 503.836 15 15 1654 5990.18799999999 4837.60200000001 9564.19891304346 4325.80721999999 2517.16363636364 4867.57857142857 4274.05673076924 3481.63578947367 3370.99605882352 3525.49411764707 4204.32505263157 1906.83088235294 2976.30035 4303.63333333333 985.300646330181 1382.81555497019 1533.55364347759 1112.82047526042 549.398571428569 2293.1976639597 1095.65610544305 438.902603952508 377.633338564918 178.278854370117 734.873398630243 590.035608144907 [1341][M+2]+ 58 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Mesaconitine;BRACO-19 C08698;C20202
M633T248 18.5000232982648 3.55390771003107e-05 0.00216450216450216 0.000293010469472898 0.00565386624040257 1 1 1 1.71080163496655 Sc:Vv 0.389725018641304 0.0342468683420493 up 13837 M633T248 633.118484004712 633.114821924226 633.121718220931 248.3435 242.492 252.266 16 16 14863 3244.99199422201 1277.13258192274 1382.91080050998 516.4892578125 1565.34757568359 3975.55997680664 16508.49498 24219.3266 24467.04 29248.726375 31865.6760869565 22193.6327826087 20845.2434482758 49219.3856923076 9979.58823529413 3748.146874061 2849.3787689209 4089.529375 880.39351947491 2195.6156 41648.2407692307 102390.818947368 37510.935652174 37893.1722 25583.9789166667 60415.8049999999 [1347][M]+ [M+K]+ 594.156 94 7 44 TRUE FALSE 0 0 1 0 - - - - - - 15 UDP-N,N'-diacetylbacillosamine;quercetin 3-O-(6"-O-p-coumaroyl)-glucoside;quercetin 3-O-(3'-O-p-coumaroyl)-glucoside;quercetin 3-O-(4"-O-p-coumaroyl)-glucoside;rhamnosylisoorientin;vitexin 2''-O-β-D-glucoside;kaempferol 3-O-rhamnoside-7-O-glucoside;isovitexin 2''-O-β-D-glucoside;apigenin-7-O-gentiobioside;isovitexin 7-O-glucoside;luteolin 7-O-neohesperidoside;isovitexin 7-O-galactoside;quercetin-3-rhamnoside-7-rhamnoside;kaempferol-3-glucoside-7-rhamnoside;genistin 7-gentiobioside CPD-14248;CPD-14978;CPD-14989;CPD-14992;CPD-9587;VITEXIN-2-O-BETA-D-GLUCOSIDE;CPD-8012;ISOVITEXIN-2-O-B-D-GLUCOSIDE;CPD-14824;CPD-10347;LUTEOLIN-7-O-NEOHESPERIDOSIDE;CPD-18158;CPDQT-26;CPD1F-420;CPD-14848 11 UDP-2,4-bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose;UDP-N,N'-Diacetylbacillosamine;Gallocatechin-(4alpha->8)-epigallocatechin;Isoorientin;Vitexin;Isovitexin;Saponarin;Vicenin-2;Paniculatin;Scolymoside;Multiflorin C19971;C20357;C10227;C03870;C04024;C04199;C08064;C10195;C10513;C12630;C17600
M633T350 8.32626356985026 3.08127205207686e-05 0.00216450216450216 0.000265980290134123 0.00565386624040257 1 1 1 1.45093378664638 Sc:Vv 0.355073686787811 0.264456211482267 up 13845 M633T350 633.250046167581 633.246985854453 633.251499926868 350.103 345.75 361.295 15 15 4443 6986.03331436649 3552.52081853693 6414.75015357233 5012.01174336095 7325.37400722504 5181.02990525769 19205.004 19775.04890625 22165.4566451613 11381.5053125 30135.9893650793 19346.4328076923 13374.37 10425.3464 5998.06588745117 4097.91183757782 7768.39178269909 5025.82311662946 3204.77347968606 5153.371 39490.8181818182 50484.8824242424 44991.6117567568 14826.1569230769 44071.6125416666 52848.6857260274 72 1 21 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 3-Hydroxyethylchlorophyllide;Bacteriochlorophyllide C18154;C18155
M633T362 17.4100260447183 6.48984961738282e-06 0.00216450216450216 9.46664540342057e-05 0.00565386624040257 1 1 1 1.44649354543029 Sc:Vv 0.245446493534373 0.184449317716038 up 13840 M633T362 633.177474678839 633.175901435081 633.17922426318 361.952 353.552 364.48 23 15 67983 5855.91887350643 2868.63352457682 4277.36170869715 4515.65459187826 5636.18504545454 5966.29475483141 80611.916 141573.816666666 96491.7622941175 99137.4524999999 104497.475294118 96326.9752941175 104427.517235294 157279.588333333 3173.98555297852 3308.63975863987 4251.36253805721 2904.11587685033 1616.39511108398 6005.63924153646 258853.224666667 185373.440000001 73663.4766666669 82640.5555555556 75995.0399999997 164801.011764705 [1349][M]+ 51 8 94 TRUE FALSE 0 0 1 0 - - - - - - 2 neohesperidin;hesperidin CPD-7074;CPD-7075 5 8-Demethyl-8-(2,3-di-O-methyl-alpha-L-rhamnosyl)tetracenomycin;Glutathione;Hesperidin;Neohesperidin;Zizybeoside C20976;C19690;C09755;C09806;C17565
M633T409 61.3643472485036 0.00212777442510244 0.00216450216450216 0.00599335024339467 0.00565386624040257 1 1 1 1.6387510672105 Sc:Vv 0.0674121627177189 2.51820230652992e-08 up 13842 M633T409 633.177372273529 633.174797336888 633.179172154294 408.534 404.683 409.774 15 15 120282 2475.86598115809 2021.9548678928 2365.45028686523 3142.58666666668 2170.05428538603 2247.6455624229 81301.875 93294.656 92453.3659999998 87187.9626315789 87344.3310526317 80183.6799999999 82281.3611111114 90985.0315789473 969.033732096354 883.311882019043 2284.79379272461 1582.93972617701 1337.17108832465 2787.06571621365 280055.581578947 355468.282105263 12697.29 386684.014736843 18518.4857391304 143934.291 [1350][M]+ [M+K]+ 594.214 16 4 107 TRUE FALSE 0 0 1 0 - - - - - - 2 neohesperidin;hesperidin CPD-7074;CPD-7075 5 8-Demethyl-8-(2,3-di-O-methyl-alpha-L-rhamnosyl)tetracenomycin;Glutathione;Hesperidin;Neohesperidin;Zizybeoside C20976;C19690;C09755;C09806;C17565
M634T361 13.1147569275938 4.550200997118e-06 0.00216450216450216 7.58818625859806e-05 0.00565386624040257 1 1 1 1.39195320198028 Sc:Vv 0.116386044382859 0.113671271919003 up 13857 M634T361 634.180715574327 634.17674809675 634.184043900933 361.332 353.648 374.937 23 15 18726 2977.36365182059 1386.75088882446 3789.375 2642.71897786458 3035.125390625 1540.5961151123 23363.934 30867.8260000001 29179.7077500001 33518.7502941176 31178.88 27691.7624999999 32931.6920000001 29165.2414117647 1570.95898098416 1644.4991607666 1831.2298421224 1166.65933799744 548.9453125 2248.9040608724 77769.2473333336 57496.9600000002 28781.7923076923 23886.9493333334 22489.3184210526 71883.0870588236 [1349][M+1]+ 51 1 104 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M634T409 20.0989518790408 0.00254756569741153 0.00216450216450216 0.00688862233313418 0.00565386624040257 1 1 1 1.32052079293584 Sc:Vv 0.0653517299682058 0.0604944899787828 up 13856 M634T409 634.180772417511 634.1778373404 634.18204692852 408.534 404.839 411.423 15 15 40256 2838.52251838235 1796.40852115029 2746.76233231394 1929.41492716471 2614.76184082031 1916.95105263158 27283.0174705883 24200.69775 27981.2975555555 27871.0048181818 25802.35375 27422.605882353 25450.6752941176 28108.8 1208.32701994243 586.832099465763 2225.99140930176 859.222147088302 175.203947368421 987.973763359917 90411.3473684209 112043.576666667 9054.59466666667 119276.122105263 9357.10512500001 45241.7834999999 [1350][M+1]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M635T33 11.729942097736 0.00212177006281873 0.00432900432900433 0.00597930264347071 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.61656712171718 Sc:Vv 0.357138516251979 3.40507858137579e-08 up 13877 M635T33 635.470385708065 635.467173155825 635.472553596514 33.376 31.822 36.71 15 15 20420 140.359028816223 2666.52 159.678057564629 1183.43083333333 805.955652713776 1446.46366666667 2440.55822222222 1576.90639209747 1295.06641559601 889.638994216919 900.453186035156 2092.12422180176 1443.6142001152 1178.96500799391 8774.64100000001 2874.14 2926.03285714286 5733.291 5493.46090909091 923.102741241455 3727.146 10109.73 33465.6579230769 12627.195 18453.76 17708.4603125 [M+H]+ 634.463 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M635T365 6.16121505612683 0.000236782266047791 0.00216450216450216 0.00111354449720245 0.00565386624040257 1 1 1 1.27374803986672 Sc:Vv 0.39721504013048 2.30912093972003e-08 up 13869 M635T365 635.169025791565 635.165311318233 635.179254735329 364.988 353.648 370.439 18 18 10936 22202.3936842106 13561.0491176471 17197.1644444445 12960.915 13594.4988888889 18755.6545185185 18098.7761818182 18987.0731428572 25542.1224331326 23541.5316992866 30340.3799534884 40512.495882353 9640.58666666665 20573.7771462833 3394.6355 4451.29627227783 5781.42114285713 7656.38 4540.99 11229.4425789474 29010.2614285713 59994.4506454468 18746.6916809082 15442.5104166667 20225.576337029 37664.0603889017 [M+3Na-2H]+ 568.207 3 6 47 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M635T371 4.09755934939592 0.00573773970889315 0.00216450216450216 0.0131523895023312 0.00565386624040257 1 1 1 1.1342667128646 Sc:Vv 0.115033829713646 0.0894705731706135 up 13870 M635T371 635.191082689515 635.179978841537 635.193936437308 370.631 355.193 383.103 18 15 16746 7553.92499999999 13033.6168823242 19535.606107824 1700.27538461539 3801.81333333334 11792.0777893066 18017.2896111112 19583.0613333332 24439.8821052631 20345.976 20240.921962738 24184.7789473684 21989.5220000001 20490.1496470588 5434.04190866571 4289.43670654297 8392.88101196289 5339.33749210133 4826.94750976562 5529.15658187866 69485.1104347825 70707.4861764706 22896.0825 59842.9542857143 22881.0103703703 60860.7444545454 3 4 52 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M635T407 0.0954995804059715 0.000565652081162769 0.00216450216450216 0.00215292053034337 0.00565386624040257 1 1 1 1.42352708125122 Sc:Vv 0.293293726918088 2.76623857276096e-08 down 13864 M635T407 634.953864718332 634.950622364304 634.959597135412 407.495 405.486 408.327 14 14 3314 1596.46666666668 2648.96 975.333333333325 3341.17575000002 6317.00055555557 8568.17284615387 2703.20514285715 2078.82967122396 1499.66460000002 1587.54602050781 1365.6220703125 2015.69979858398 2820.258934021 1311.68422698975 11417.7685 5301.144 5427.54000000003 4930.22307692307 7617.10000000002 3830.07181818183 731.271471296038 753.891985212054 477.388916015625 788.340322875977 0 462.080429077148 [M+K]+ 595.991 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M637T259 0.0785772809611454 6.37945809704949e-06 0.00216450216450216 9.38714503717282e-05 0.00565386624040257 1 1 1 1.63961673837462 Sc:Vv 0.25862608720572 0.132505069015826 down 13888 M637T259 637.281487744749 637.280151668329 637.283905169912 259.112 256.492 261.377 19 19 9250 32378.7023076923 32262.1125925926 26005.3952380953 67024.0598181818 73662.2694642856 51649.9425 26039.0392857143 16455.2755279541 21572.670483871 22026.304347826 22889.1326086956 30043.7488888889 33912.522 34456.4577049181 46438.1193103448 27266.3803448276 26711.9635714286 39325.7957142858 52481.2500000001 33726.3496538462 8214.99001018818 5802.29422912598 7500.61366328487 7389.54818471273 5949.80053710938 6024.69279111665 [1352][M]+ [M+Na]+ 614.29 42 6 85 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M637T477 6.66640915021704 0.00141885157902034 0.00216450216450216 0.00434638822682183 0.00565386624040257 1 1 1 1.27289791837944 Sc:Vv 0.808634448140495 0.29005461049655 up 13882 M637T477 637.003009426362 636.999618443148 637.007920949091 476.745 472.101 482.757 17 17 9224 2425.26705882353 4808.35888888889 895.305059259588 7809.31636363637 2836.42580760609 7539.01094285714 73891.535 113235.862962963 36833.4559999999 28447.6966666667 27594.6756250001 29546.3836669922 21001.1907348633 5583.5923055013 3857.39383333332 933.240000000001 4677.99818181819 2011.02752176921 1010.0948327106 4327.02236842107 24342.0642307692 25057.9258499146 21844.0308947369 16124.4083679199 14826.6615384615 11971.1714230769 [M+H]+ 635.989 120 8 54 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M638T259 0.107897865345017 8.59504495040193e-06 0.00216450216450216 0.000113160071088326 0.00565386624040257 1 1 1 1.51172249999341 Sc:Vv 0.212856816807359 0.110233527018036 down 13891 M638T259 638.283943440797 638.280464000964 638.288330930986 259.425 254.423 262.754 19 19 4284 13802.46103125 19491.4553225806 11317.012 32797.4339591837 36639.651724138 25744.2906 10989.9581 9898.17230442592 11392.4192307692 10387.7995 8901.84222222221 14807.9907692308 14281.2764285714 15034.4454545454 23846.6216086957 14104.1120714286 11198.7931428572 18136.404 28922.7384827586 18241.7245 6712.8898462568 4814.25575725849 3272.51987220501 2213.77625976563 5271.83996327718 3824.51906462639 [1352][M+1]+ 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 Paromomycin;6'''-Deamino-6'''-hydroxyneomycin;Paromomycin;Penitrem;N-Demethylansamitocin C00832;C17588;C17712;C20597;C20138
M639T187 46.4373637464086 9.45120929984749e-05 0.00216450216450216 0.000569251371610179 0.00565386624040257 1 1 1 1.69931077289827 Sc:Vv 0.608767538305372 0.270947323064515 up 13902 M639T187 639.20332797802 639.197445674472 639.206695925988 186.579 177.765 192.098 25 22 116257 21599.6019642857 5737.28701782227 29662.2111724138 14827.957375 21128.8438139535 12614.7955 10327.3654 73342.8540000001 208973.98572 98966.208 248598.315932584 145367.717035714 97266.7703333334 116685.449777778 2752.8425 2179.46395 3604.67437037037 2510.87592415188 1042.20366668701 28169.2615182059 59504.6821578948 332511.549078947 1301349.59733333 246133.533333334 377575.164 493718.192368421 [1355][M]+ [M+K]+ 600.24 129 12 176 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M639T260 0.143494613806862 7.59647920516931e-06 0.00216450216450216 0.000104588052323162 0.00565386624040257 1 1 1 1.41311208569096 Sc:Vv 0.243103311546672 0.143081465362377 down 13906 M639T260 639.288929588888 639.283174542814 639.295765733996 260.072 239.461 262.754 21 21 3745 16711.8553103448 14523.7944782609 9049.21333333334 26252.6483 25496.1856875 25101.6227272728 12318.738 9998.9695 9895.59692857143 8487.4608 10569.3775 12404.0371111111 17390.6644444444 13895.1394117647 16941.4211764706 13394.5646896552 13600.174605193 16204.3614814815 26335.9265357143 14257.6487 6101.86599520979 6510.47530255999 5074.72567138672 3634.38133333334 4924.22857124575 2592.97025 [1352][M+2]+ 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 5-Oxoavermectin C11970
M639T275 0.165962414579512 0.000169029995463187 0.00216450216450216 0.000868189452451153 0.00565386624040257 1 1 1 1.26461867537341 Sc:Vv 0.384926398162312 0.122829165199196 down 13905 M639T275 639.245427695045 639.237552083463 639.249744588369 275.013 272.982 275.897 13 13 5126 8346.45029156025 15400.6388125 11563.4298181819 6556.01625000001 5441.57000000003 7190.59773137019 4332.53562499997 3854.11408333334 4930.45169939314 7677.61647058824 6100.87499999999 4063.8122253418 5018.65809983474 9893.10492379325 9495.26279999998 8578.92417555589 9238.83517647059 8073.00531578945 1548.95471428572 21346.024 1943.0467951848 2682.6360943134 1664.44416046143 4508.52355957031 797.112158203125 3343.56689249674 [M+K]+ 600.283 [M+H]+ 638.239 15 5 141 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Kanokoside C17430
M639T333 0.338821618165235 4.45610180416453e-05 0.00216450216450216 0.000339238413353229 0.00565386624040257 1 1 1 1.03556430503253 Sc:Vv 0.222459776617112 0.221408380310093 down 13894 M639T333 638.724829931329 638.719901066085 638.734342317068 332.785 330.639 337.943 13 13 775 3339.16366141183 2523.85584904597 1616.2208 2419.99771728516 2834.50285714285 3123.80615384615 2123.62521428572 1336.59299999999 2169.15241887019 1697.6784 1225.0266 1563.51999999999 2278.33366041917 1629.146 1014.44408333333 1107.02111111111 2311.35961538461 941.722222222222 1507.044 2754.21262770433 2045.23510996501 844.568868783804 1177.51982468825 974.287278395433 1342.41427830287 1133.5741013747 [M+2K-H]+ 561.796 [M+3Na-2H]+ 571.769 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M639T418 95.0309655861946 0.00247907471648379 0.00216450216450216 0.006748432841329 0.00565386624040257 1 1 1 1.67180119909915 Sc:Vv 0.0411649715727476 0.0250814740518241 up 13900 M639T418 639.15172498566 639.149173146656 639.153465335203 417.9505 413.984 421.777 20 20 578133 5040.40384392989 11387.9172727273 4957.29666666667 16730.496 4136.48 8515.53073333334 462072.199526316 438735.168421051 459857.587599999 442912.2447 426278.549500001 455879.422499999 466205.164578947 465832.48736842 4637.07050170898 3045.92992592592 5174.39859937585 3739.39793315687 2811.60919189453 11063.4658694797 1339227.28 1937209.88175 35325.6382500001 2875988.296 64076.1599999999 692408.798499999 [1353][M]+ [M+K]+ 600.188 14 7 738 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M639T462 65.9507175916289 0.000118532934159954 0.00216450216450216 0.000667109481531151 0.00565386624040257 1 1 1 1.99426058344154 Sc:Vv 0.632376727269164 0.0966324252127427 up 13897 M639T462 639.002251038892 639.000923772169 639.005564383091 461.943 445.946 478.397 15 14 7177 81.2726091657366 167.912672424316 567.638767787388 37.5337291899182 173.127447219122 457.862529553865 496.645476190477 8058.55636363635 11383.38775 13313.2533333333 10986.9478947369 28532.7205263158 22177.5081923076 13126.0997333334 500.163409090909 255.028381347656 0 102.516927083333 469.024249267578 213.327565068784 22344.735 29151.4764705882 28951.5831818182 24853.700875 25353.2842105264 23938.56 [M+Na]+ 616.021 54 1 176 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M640T186 48.3029896986712 6.57425136243234e-05 0.00216450216450216 0.000439255189709243 0.00565386624040257 1 1 1 1.86548667330351 Sc:Vv 0.540004273576461 0.21993127995496 up 13911 M640T186 640.206384119186 640.20201993647 640.207922744347 186.359 170.257 192.098 24 20 41645 7631.54584615384 2243.29744974772 19397.6047391304 5444.119725 5964.47038321659 618.150000000005 5867.22160869566 28474.7961111111 55476.132 38930.9558823529 82763.0757333333 46637.3402222222 35120.9723529412 37136.4840555556 1709.34739130435 1635.98650268555 2483.91883341471 1726.82832826887 721.769836425781 839.346666666672 32758.2879487179 111099.912125 484276.085219512 253231.494785714 117520.315142857 167033.95995 [1355][M+1]+ 129 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M640T418 54.2988361945859 0.00288774738439917 0.00216450216450216 0.00758517560285547 0.00565386624040257 1 1 1 1.53821896100198 Sc:Vv 0.0606093968911715 0.0279977417317965 up 13908 M640T418 640.155117451034 640.151863680387 640.156088603014 417.9505 414.654 419.185 18 18 134485 2580.39613850911 2373.4528 2749.43622789885 7752.2736 1281.53571428572 6020.33589092054 136723.234526316 124005.443157894 123242.28015 118755.4872 118378.4845 125784.456842105 128344.4636 136954.4 2416.45955617804 2291.97427368164 1052.87999999999 1214.52106355366 447.464611816406 5847.27477179633 385307.463000001 499783.680000001 10952.12825 725771.478571427 24820.48 190413.879 [1353][M+1]+ 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M640T445 0.14065230177765 0.00100002147201554 0.00216450216450216 0.00330910567027488 0.00565386624040257 1 1 1 1.23631713493658 Sc:Vv 0.327852203605841 1.6329682777829e-08 down 13912 M640T445 640.364371513028 640.36156681716 640.366771412742 444.694 437.139 446.528 15 15 2782 8799.32733333334 1595.81525336372 1571.97693452381 4822.58653846155 1783.70505403218 1998.97867329915 6500.08425000001 2803.88114285713 2898.8745625 4341.16149999999 4003.33499999999 2503.26124999999 4015.52066666666 3016.03155178494 3533.53311111111 2463.24049646714 8538.62142857142 2748.9504 1162.31558333334 4381.02000000001 652.731940774357 1998.08666666666 695.961520724826 1010.21973459344 821.591725068934 345.568727381089 28 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Lolicine C20585
M641T184 13.260836178165 0.000816255743290907 0.00432900432900433 0.00283758686394772 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.40519283316174 Sc:Vv 0.541012291209118 0.110968213426401 up 13924 M641T184 641.205603870771 641.199219500651 641.208126716256 183.831 167.707 192.819 22 16 18431 11409.5717777778 1839.39710998535 4233.31623529412 3256.94215820312 2151.77114285714 3297.98699740706 5141.90057142857 11369.713 36253.8729295775 34627.2516164383 38135.6867866667 22351.4876538462 18940.9818 16071.6793888889 2545.11892422763 1333.19180767353 1597.73600585937 1847.19612743236 569.033067491319 4999.85652956755 7586.99499999999 24408.74375 120677.785238095 35664.16 23405.8834285714 58611.4421052631 [1357][M]+ 167 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Plantamajoside;Suspensaside;beta-Hydroxyacteoside;Glycobismine C10485;C10499;C17528;C10685
M641T273 0.171200106189126 0.000948620565439491 0.00865800865800866 0.0031874627001635 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.25195143649455 Sc:Vv 0.347838372527295 5.34365498007967e-08 down 13923 M641T273 641.173096116089 641.165109026762 641.178027432672 273.3025 260.71 275.281 22 18 5470 8192.3147826087 2428.96 13957.92225 8557.83785714287 8721.46 7765.33166666669 5481.28000000001 7090.09822222221 4065.07101876395 6369.65250000002 6677.39660644531 3739.90523076922 9871.4252 3949.23637390137 22835.3158461539 8577.21150000001 10300.5876923077 8408.9445263158 1767.07533333333 20562.9539999999 2581.48667253767 3569.66170828683 1500.29486802045 5333.22350202288 798.233093261719 4595.41547058823 [M+H-H20]+ 658.183 15 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M641T325 0.25993945022822 0.00151952008768575 0.00216450216450216 0.0045784207255052 0.00565386624040257 1 1 1 1.07721029061578 Sc:Vv 0.330730832179957 4.52193827843374e-09 down 13916 M641T325 641.053586728089 641.048654913837 641.058648915248 324.831 310.934 326.626 17 16 2050 4652.9776763916 4670.43054545453 6777.44128972834 3653.02600000001 4521.84000000002 3070.67600000001 4132.98215384616 5402.16636657715 4911.48140207926 2662.647 1873.34222222223 4801.03349165483 4202.10099999999 2523.4985714286 5884.1565322876 4241.29238095238 1111.008 4330.67354545457 6362.10591264205 3212.608 5079.48285675049 1638.03333333333 900.599333333335 3460.90799999999 1523.09142857143 1790.06406656901 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M641T418 22.9111722379887 0.00987014569459719 0.00216450216450216 0.0205641153520077 0.00565386624040257 1 1 1 1.38403103460936 Sc:Vv 0.0503285546601969 0.046763186223848 up 13921 M641T418 641.153793969239 641.151516360765 641.164137640065 417.8715 414.654 419.948 16 16 74205 4037.76524861654 5419.87589518229 4206.91303362165 5735.99981689453 4480.29809570312 4697.94642857143 61134.2412105263 58716.3422307692 59249.7237894735 55014.6007 63296.1449999999 56070.8263157894 61468.26065 59711.5199999999 15782.0771484375 9587.49261538461 2133.76 4481.21266828265 2699.32209361683 13246.8515762329 175713.843500001 261508.689 8221.96449999999 356761.585714285 15203.84 92896.2564999999 [1353][M+2]+ 14 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 quercetin 3-O-(6"-O-feruloyl)-glucoside CPD-14979 1 8-Demethyl-8-(2-O-methyl-alpha-L-rhamnosyl)tetracenomycin C20975
M641T433 39.7004976459048 3.61213867335258e-06 0.00216450216450216 6.57032323744912e-05 0.00565386624040257 1 1 1 1.92247604442847 Sc:Vv 0.460567730603945 0.168762613304169 up 13917 M641T433 641.088900473868 641.083284305485 641.091634777512 432.889 429.895 439.528 21 21 51369 6400.8 2865.89401084498 1774.88500000001 2854.93529411764 4300.68496398926 2524.21156768799 76861.9746153846 92199.4142105263 85973.9736842104 68903.0684210525 63202.1117647058 34718.3294444444 35693.147368421 14718.94305 8354.35268181819 4387.8746016653 5985.3349165483 1918.17333333332 3251.85242857143 4090.24216666665 242602.040999999 99408.0762999999 55610.6809499998 54429.9467142856 20750.1566666667 29796.7974666667 [1356][M]+ [M+K]+ 602.124 148 5 240 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M642T183 4.88948646128217 0.00575257374990353 0.00865800865800866 0.0131786846410007 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.07390677772723 Sc:Vv 0.328770964566687 0.2527114049989 up 13931 M642T183 642.206846497141 642.204981426392 642.209130171301 182.9345 177.511 192.098 16 13 4586 5479.42265818669 2307.10748253799 2948.8860162699 3253.71972547259 3835.15957712573 9617.46752756292 12070.7853478261 8460.42026086957 4964.91 10402.8202962963 7233.22349999999 9430.92444736842 6127.1034 4351.18293749999 4645.06745020549 2554.33379135132 2903.2800994873 2518.13776361375 1036.42279648199 3819.74934226588 4974.10142307693 19266.40112 31526.01595 42402.1818857143 9894.56514285714 17907.0002222222 [1357][M+1]+ 167 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Cyclothialidine;Zinc C12057;C03184
M642T433 24.2637761272539 5.4187958562784e-06 0.00216450216450216 8.4719126173225e-05 0.00565386624040257 1 1 1 1.82049511302777 Sc:Vv 0.473104538986682 0.14710229103748 up 13926 M642T433 642.092005366591 642.087094333553 642.094167975007 432.8505 430.465 434.989 14 14 12303 2015.81862326229 1250.74394798279 631.726120892693 1307.51466941833 2215.32110595703 1076.39427083333 18966.3934666667 26388.8594117647 20800.5752352941 19414.8305263158 18020.82625 10911.151125 8234.09736842104 3317.93285714286 3963.98356628418 1483.73135185242 1114.97863769531 1747.51912434896 2029.0289900038 4356.97497558594 55342.1487368421 20859.9716874999 12434.301 13779.07895 5585.27999999998 6762.76289999998 [1356][M+1]+ 148 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ferric C13511
M643T293 7.63761942563425 1.19381383506264e-05 0.00216450216450216 0.000138967022364668 0.00565386624040257 1 1 1 1.37722057872971 Sc:Vv 0.402849178280069 1.97868007322041e-08 up 13941 M643T293 643.198379262486 643.196076880155 643.199777105061 292.681 290.797 295.726 13 13 9532 4467.33676950555 1234.20195515951 4738.29229736328 2751.58622822009 2083.98112148709 2728.61353502776 3774.79705263159 8681.875 15880.3325531915 15348.2206363636 13708.3725 11189.0818947368 10392.8905555555 18897.8902 2391.85210164388 2259.91014607747 2274.73459344161 2256.01384819878 638.587948069853 3662.22990819028 18153.9924 43422.08 32311.8870952381 19526.885 47207.892 40659.9999999999 [M+K]+ 604.235 182 5 18 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M643T336 0.235725527276857 0.00222777605394356 0.00865800865800866 0.00621693877669461 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.13479281137389 Sc:Vv 0.315720171961774 2.26848253174551e-08 down 13935 M643T336 642.817023522367 642.810788159257 642.821886886643 336.013 330.157 339.019 23 23 2183 8521.29759999999 1937.8575 5950.21868181817 6833.10470588237 9872.78461538462 7514.59090909091 3833.17333333332 4860.27978947367 8412.9987878788 7515.98728571429 5492.28789473682 3429.72861538463 7324.94538461539 5556.00500000001 4766.7676923077 9053.15196969697 5301.99565217391 4971.92571428571 2226.71813636364 4539.986 4731.754 2224.7308 2823.6909375 4295.90493376359 6338.05224609375 5590.87521998088 [M+H]+ 641.807 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M643T35 4.09310985243068 0.00235029255730563 0.00432900432900433 0.00646825599162975 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.20824694938932 Sc:Vv 0.16507826283343 0.141037215244587 up 13947 M643T35 643.480719101379 643.478503819307 643.488644054949 34.9745 33.557 37.725 18 18 6614 547.327848646376 3088.49841833115 473.178302764893 1005.24689559937 806.379532814026 1790.755 2190.9132 1652.62896728516 1761.76583333333 1859.79583333333 2196.95561599731 1510.55285644531 2284.15330769231 2307.55166666667 5653.09714285714 2983.96571428571 3838.9 4689.75583333333 4370.01818181818 1274.24 4891.79777777778 7692.9475 11247.9366666667 8289.4952 8559.9925 7612.15 [M+H-2H2O]+ 678.49 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M643T433 10.6736326190934 2.65099481653277e-05 0.00216450216450216 0.000236821222044743 0.00565386624040257 1 1 1 1.57658233410819 Sc:Vv 0.345632217422619 0.154620752574391 up 13938 M643T433 643.090507317706 643.08457766532 643.092061356694 433.3 430.465 434.989 13 13 7518 980.268914473684 1160.51678825827 1860.24848090278 1530.375 2107.84231058756 430.97412109375 9372.30026666667 11671.6242 10620.028 8186.88214285711 9493.73441176468 5354.32000000002 6184.77394736843 3315.14452785916 3502.84587659334 1956.5328799977 1780.79704686215 1531.63481818305 1412.52849378084 3536.46820068359 26280.2210588234 13396.0918 8252.60644444443 9641.03857894737 3651.84899999999 5463.59157894735 [1356][M+2]+ 148 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M643T477_1 23.9197538620149 3.53503626799159e-05 0.00216450216450216 0.000292069018993515 0.00565386624040257 1 1 1 1.59743475779963 Sc:Vv 0.410592650799771 1.29236643464706e-08 up 13936 M643T477_1 642.99502196984 642.993090793072 642.997994200207 477.44 464.475 484.448 25 24 35118 7989.3962962963 2797.75557142856 1372.33183349609 11168.7529411765 9612.44437499999 12824.3189117647 105011.616171428 103387.748863636 132984.876137931 127953.225931034 112403.25652174 165898.505181818 214494.508363636 38529.8315789474 9863.13444444444 2447.44499999999 1317.6455104662 6993.85379999999 3839.33617391305 7642.59754545454 374261.321911765 392237.873137931 121600.932652174 153568.637142857 99736.5624999999 183124.015785714 [1358][M]2+ 120 6 316 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M643T477_2 16.6039290893347 3.43497329291231e-05 0.00216450216450216 0.00028643647387381 0.00565386624040257 1 1 1 1.24463428366277 Sc:Vv 0.785059361393132 0.187002377174905 up 13948 M643T477_2 643.495712588178 643.49030147516 643.49851851629 476.5715 465.705 479.461 14 13 5620 0 124.297485351562 86.861865234375 0 349.110235916941 0 3708.60750000001 4241.85046153847 7535.87300000001 9248.60586000001 2467.89853846154 9692.98923809525 17686.68465 782.135999999998 192.298164367676 113.066975911458 163.625868055556 90.3479325143914 67.2681732177734 0 31926.7468571429 36679.2369545453 6424.31870370372 9453.07087499999 3779.58666666666 11464.234 [1358][M+1]2+ 120 1 286 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M644T477 42.6382420398565 1.0320269988973e-05 0.00216450216450216 0.000127387215130322 0.00565386624040257 1 1 1 1.78002507294158 Sc:Vv 0.458503543526908 3.45319927923693e-09 up 13950 M644T477 643.996087790587 643.994216886602 643.998884991832 477.44 474.206 489.395 21 20 26061 2510.00749999999 1375.12285714286 641.597921198065 4181.31126602836 4405.33129166667 6421.85932506215 54967.4568461539 62666.8397727272 70070.0783684209 82744.8481250001 85502.4842692308 116566.365285714 141966.077454545 24968.6108181818 6328.75 560.279211956522 1150.7626953125 3630.90374418605 2105.35828571429 2932.97261113706 237377.761137931 258908.127645161 76797.644 110338.321739131 54109.5999999999 108522.915 [1358][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M645T173 5.06431879796815 0.00544920584683322 0.00865800865800866 0.0126048294332132 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.01767187222077 Sc:Vv 0.328792673230391 0.278508895270281 up 13959 M645T173 645.191147553496 645.187668829397 645.196122757324 173.385 160.558 194.302 21 14 3076 724.476250000002 1747.9212697347 4004.99374593099 2800.19295068689 1651.14091843825 4457.69271850586 6454.25684615385 7612.15744 6497.50946666665 15233.1795918367 10184.6152 11147.1756818182 7884.81054545455 8064.94331249999 5146.9716633388 814.48129827326 5432.22050707268 2943.39114379883 353.442530168806 5378.82386641069 3687.08684210527 39521.085 7726.82777777777 10409.0417142857 9451.22936842105 13576.795 [M+K]+ 606.229 9 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bruceantinol C08750
M645T336 0.309285616414945 0.0010593021343164 0.00432900432900433 0.0034604654607274 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.01259652403377 Sc:Vv 0.219799616382772 0.207293883491509 down 13955 M645T336 644.814258230306 644.810426836335 644.821867264873 336.208 328.358 338.547 15 15 1952 3489.69200000001 1687.2635 3912.11531575521 6125.13986206055 7366.39272727271 4710.65555172413 2452.31588235295 4843.92207845052 3886.20625000002 5108.51454545453 4568.75703703704 3959.47894736841 5326.91399664628 4871.91212903226 3930.92919243707 4149.26400000001 3620.90979682075 2507.6007786801 1541.84727272728 4278.39664713542 1476.62152941176 2631.8833530971 2342.28 3285.79065958659 2053.1718343099 1344.288 [M+CH3COO+2H]+ 583.777 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M645T391 6.46774453443062 0.00036869594835271 0.00216450216450216 0.00154647101847407 0.00565386624040257 1 1 1 1.16024580176109 Sc:Vv 0.0434621574037551 0.020457349785747 up 13962 M645T391 645.213757490187 645.210641744994 645.219787800576 391.381 372.139 396.335 15 13 16101 4394.97444484545 3713.11015136719 6139.47719573975 2685.04641215006 2612.38555908203 4584.48608398438 23088.3044444445 22756.87984 21369.2493599999 22042.7973846154 22519.5139576305 22319.2027916666 24237.67476 23299.1852272728 1478.4 2558.06248009723 3527.53033447266 3287.10028076172 2922.33540283203 3428.55256453804 67260.2914285714 58612.8759090908 12795.3897372159 35469.1492272726 14979.9434782608 32492.7463636363 26 7 68 TRUE TRUE 0 0 1 0 - - - - - - 1 pheophorbide b CPD-7062 0 - -
M645T407 24.6898821769563 0.000373320353558243 0.00216450216450216 0.00155863899033532 0.00565386624040257 1 1 1 1.48914666079549 Sc:Vv 0.0922746720916864 0.0922407560937543 up 13961 M645T407 645.21414710812 645.212052415807 645.222266367588 406.722 402.053 408.493 15 15 92580 6252.27810347708 5871.61510649182 6052.27976470589 4174.87409319196 4838.82593078613 3402.13144356864 105692.3054 101059.7175 90185.3392500002 91508.8926315788 117555.395081967 91899.1268421052 95194.2155789474 98956.298 1673.34449986049 2221.66173673931 5371.86350213914 3137.54979596819 2061.5659702846 3545.43200683594 312668.342000001 355728.7305 29864.9267999999 133930.4625 49589.9140999999 142673.986 [1363][M]+ [M+CH3COO+2H]+ 584.178 16 7 63 TRUE FALSE 0 0 1 0 - - - - - - 1 pheophorbide b CPD-7062 0 - -
M645T468 0.173257442405377 0.000351039090354087 0.00216450216450216 0.00148988583383322 0.00565386624040257 1 1 1 1.32692504419175 Sc:Vv 0.277118673772716 0.269196855565304 down 13957 M645T468 645.161761519925 645.159589577403 645.163770977258 467.956 460.797 482.051 35 26 172611 183521.259 674036.719999999 664952.761199998 302124.154894736 368614.792368422 268896.494799999 354741.72 273365.543055555 213021.869631578 180573.735789474 176955.0145 159526.1408 288475.6434 198235.631578947 172396.224 206647.0525 195677.733333334 190323.090000001 112432.4094 94406.2156999999 80049.4149000001 108089.38725 66130.2402352939 99968.9940000002 104070.544666667 79270.8678947367 [1361][M]+ [M+K]+ 606.198 37 10 882 TRUE FALSE 0 0 1 0 - - - - - - 1 6-methoxypodophyllotoxin 7-glucoside CPD-16747 0 - -
M645T478 29.5415804994316 4.75710697419932e-05 0.00216450216450216 0.000353535440554118 0.00565386624040257 1 1 1 1.69369599928895 Sc:Vv 0.425696092739159 6.60617484909706e-09 up 13956 M645T478 644.993795356893 644.989629027659 644.996539186538 477.7725 474.206 486.938 20 20 22082 3819.52878072987 1533.3467240767 689.080324919327 7067.27755555556 3070.56615384615 7358.94044827586 48804.0949565217 71399.3459999999 72489.1848260871 72151.2079130434 71656.1545000001 94860.1962727271 129428.366727272 23531.3347368421 5740.82529411764 848.954615384612 993.500829787481 4801.71076923077 1927.84489639946 3076.69916788737 224080.32732353 229273.084178571 73699.2301304348 123797.016571429 59926.8165517242 95129.7704999999 [1360][M]+ [M+CH3CN+H]+ 602.961 120 1 103 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M646T162 19.9447321758443 4.25947773947614e-06 0.00216450216450216 7.23680343685274e-05 0.00565386624040257 1 1 1 1.67223608536093 Sc:Vv 0.399116052808077 0.180894347405611 up 13973 M646T162 646.223457570053 646.221696868603 646.225251557693 162.205 157.228 166.262 13 13 6835 1104.72040128708 375.135352825296 1379.6267412971 1227.70679104713 1392.92737926136 1619.76372570462 3640 12237.0655384615 12216.686625 14187.5744242424 13908.3401153846 9493.43266666667 7471.60380952382 17747.36608 3774.96644465129 388.559829711914 5609.13313123915 1982.33853716169 179.148132324219 2731.24726318359 15174.1572 48599.4675428571 19986.9511111111 10368.2529444444 33218.2934375 28745.2674074074 [M+K]+ 607.261 33 1 33 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M646T407 10.9787559410455 0.0013092426363975 0.00216450216450216 0.00409055691632353 0.00565386624040257 1 1 1 1.2779890946664 Sc:Vv 0.0666912729524017 0.0533848439207202 up 13971 M646T407 646.217226454924 646.215938522071 646.219368069944 406.7125 402.053 408.493 14 14 29800 5661.37425231934 3999.04500579834 4596.60875019274 3142.57944641113 2785.40664512233 3438.1231515067 37309.2887368421 33554.94775 33185.7796500001 32817.7631578947 29263.8 32608.0000000001 29474.5900000001 30239.816 2930.60501098633 1544.00106302897 3861.36652679443 3470.16601867676 1402.60841674805 2612.96555207905 101371.4525 116017.902 11418.2278260869 44879.3625 16513.1625000001 44434.1394736843 [1363][M+1]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M646T468 0.109947656706324 3.58595319608295e-05 0.00216450216450216 0.000294208316303889 0.00565386624040257 1 1 1 1.55938306988616 Sc:Vv 0.302605826495315 3.89161463044489e-09 down 13969 M646T468 646.165036562281 646.162005792334 646.168161926082 467.899 460.797 483.209 31 26 50316 46414.0920000001 166848.96 180626.7876 78779.7500000001 93913.0042777778 73112.1972499998 103694.416842105 68276.6861111109 54131.4670588235 52295.2378947367 47081.133 40793.4267499999 72760.1141052632 55088.8308000002 43607.4756 53050.9735 52101.3479999999 53417.9610000002 30518.1951 25784.1759 22193.9568571428 26373.1421052632 38277.312 28967.7520000001 24011.2605555555 21673.2980625 [1361][M+1]+ 37 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 7''-O-Phosphohygromycin;4-O-Phosphohygromycin C03368;C19850
M646T478 33.4159813075791 7.98177221439684e-05 0.00216450216450216 0.000501559037544968 0.00565386624040257 1 1 1 1.71704451388371 Sc:Vv 0.517640286580217 3.70754106183411e-09 up 13967 M646T478 645.994770363065 645.992451603396 645.996055510246 477.679 474.206 504.862 21 18 9853 1465.05179665305 444.118760542436 188.202056884766 2635.782375 1481.23412068685 1499.58447543058 25890.315 26459.3973913043 27539.0315999999 32507.1596666667 35989.4845454546 37019.6088499999 70621.3955121951 10645.7105625 2098.05260869565 360.438243036685 247.694653320312 1807.70128571428 600.600000000002 1255.22592295771 85178.8995517241 94298.275862069 29631.6555652174 60916.0981363638 26119.7234999999 38301.2715 [1360][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M646T504 0.0153065400166497 8.00655994517879e-08 0.00216450216450216 5.88332032971669e-06 0.00565386624040257 1 1 1 2.17448962335283 Sc:Vv 0.343549462074909 0.0281032019001443 down 13975 M646T504 646.301845352246 646.299431302738 646.304419426933 503.748 501.284 506.934 17 17 6311 31730.9850666667 29020.3332857143 37864.6074782608 13397.7498947369 11156.6208372093 17120.9238095238 15321.0491764706 11205.9223684211 9900.12000000002 9018.89333333333 11159.6308571429 8417.71542857145 8659.82204545455 19509.887 1315.45822222222 1559.72265625 2351.24842180525 1603.10387311663 2330.9094590164 4222.03688888889 1077.81057739258 303.574371337891 344.033081054688 386.390955607096 571.609438941592 397.045011167173 84 5 58 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Resiniferatoxin C09179
M647T244 13.55677707204 2.86099795566463e-06 0.00216450216450216 5.59679749829436e-05 0.00565386624040257 1 1 1 1.5576378144779 Sc:Vv 0.124656576705261 0.125709949857413 up 13982 M647T244 647.156438409478 647.154310195137 647.159970085162 243.927 231.044 258.542 22 20 18929 16903.84619227 3306.58809090909 7996.96642105262 10764.2033808782 11479.7886962891 9043.98043137255 115540.714566667 105009.361714286 69880.0315909091 99341.3146166668 104818.319122449 103748.577348837 98988.1097333334 96853.4216999999 6613.212 15295.5172115823 15470.2387528853 7285.03571428571 4783.2576 9841.01946662454 214777.342857143 167453.191791666 170768.322211539 236840.702083333 94717.8320408163 180388.324722222 [1369][M]+ [M+Na]+ 624.167 62 10 95 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Zinc C03184
M647T350 9.40667043547449 8.6442164502237e-05 0.00216450216450216 0.000531701424423597 0.00565386624040257 1 1 1 1.3523535408544 Sc:Vv 0.0569219248262984 0.051381587094122 up 13984 M647T350 647.193150603193 647.189612856736 647.194901642216 350.144 347.392 352.145 14 14 11961 3344.03606160482 2053.66937546503 4501.56278429533 1933.73175370066 1935.4818854081 1431.75542570415 22375.9287 22936.1733333334 24669.3266818182 22572.6293333333 24625.1600000001 22524.4684210527 24930.0582 23419.7476190476 3709.9828704834 1895.32653808594 2768.06643676758 3254.66585286458 1250.20788574219 3140.66032562256 50674.2070588234 37277.9910526316 35496.0442857142 7781.20472727274 28871.0066666667 34441.1 [1370][M]+ [M+H-2H2O]+ 682.208 72 5 20 FALSE FALSE 0 0 1 0 - - - - - - 1 12-demethyl-elloramycin CPD-16638 5 8-Demethyl-8-(2,3,4-tri-O-methyl-alpha-L-rhamnosyl)tetracenomycin;Forsythiaside;Verbascoside;Methyl;Magnoloside C20977;C10456;C10501;C17393;C17678
M647T406 6.97025271402238 0.00169716376419792 0.00216450216450216 0.00499713357767967 0.00565386624040257 1 1 1 1.20915989723476 Sc:Vv 0.0678747470647127 0.0665571818045053 up 13986 M647T406 647.216066304264 647.212075942715 647.219799558112 406.201 402.013 408.981 13 13 13670 6166.8317898837 2764.35988053032 4024.96193131157 3338.79997946999 2513.48350941051 2535.07234788978 19372.5743157895 18106.9108000001 20702.4460000001 18732.2210526316 20090.5892303467 17735.6977777778 21065.9657000001 18495.53324 2616.7638894786 3611.09948439825 5190.31114130435 3826.79936079545 1623.24547278363 4921.28004654594 50404.4670000002 58615.4810526314 7831.98095238094 28949.0369565218 11079.4583333334 45522.015 [1363][M+2]+ 16 2 12 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M647T450 3.91704473495494 0.00127864431190515 0.00216450216450216 0.00401777599477631 0.00565386624040257 1 1 1 1.04158027531496 Sc:Vv 0.286373797482855 0.234472039925241 up 13985 M647T450 647.214593086555 647.211402123601 647.222338144422 450.373 448.668 467.016 17 16 6551 1420.3034 2971.06630434783 4839.48964285714 2374.135 1559.09090909091 5743.76036879596 7202.78745762711 7530.81457142856 10404.3316311306 10730.414835612 5329.62000000002 7027.11129411767 5221.98 5873.15624999999 879.984000000002 1411.79559999999 5387.70271211512 1572.6869 1512.48257446289 4180.46430121528 10165.3108673096 9762.44075012207 8161.76521739129 27734.9203105726 7435.42638888887 14744.3541666667 [M+K]+ 608.252 29 1 29 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M647T468 0.171491964762945 0.000793850087005974 0.00216450216450216 0.00277859347214327 0.00565386624040257 1 1 1 1.29407909133544 Sc:Vv 0.262175663620004 0.0660541541923091 down 13983 M647T468 647.164261260135 647.162125132239 647.165571087853 467.807 466.005 470.177 22 22 29670 26215.0620000001 93660.6254999998 98683.3768421053 39230.5946666666 49150.1416470589 36564.4714761904 51562.4673684211 36885.1759999999 36994.756923077 26014.5772941177 27680.4311764705 38472.9102954545 44888.0983157896 54513.8542222222 22585.0248 27576.3318518518 24828.1234117648 25530.4260000001 15136.0093333333 14884.7335 29056.0240442613 37968.786836512 24147.5380645161 11220.4993438721 13340.4746666666 17314.0792439779 [1361][M+2]+ 37 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Zinc C03184
M647T477_2 32.5251266209754 1.33942412970459e-07 0.00216450216450216 7.96291856000057e-06 0.00565386624040257 1 1 1 1.76584686125969 Sc:Vv 0.420749620254954 0.19160006949553 up 13980 M647T477_2 646.992759301307 646.984795854772 646.994806631878 477.1455 473.575 487.279 16 16 4984 920.574067488961 501.085149591619 550.523000000001 1358.5678125 1655.30832186612 1866.79039972479 13532.7560769231 11697.9072 17084.7143333334 14054.6272222222 19725.2728275862 21386.34765 28323.8618181818 5662.56222222223 1623.4529914856 441.095832237831 471.1591796875 1207.70124308268 742.623438517253 1925.25843302409 41472.5061818182 38291.410952381 17422.3216956522 47322.54 15679.7917948718 18944.3377619048 [1360][M+2]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M647T503 0.037408881125263 9.37466797617063e-05 0.00216450216450216 0.000566091275787561 0.00565386624040257 1 1 1 1.98455672703692 Sc:Vv 0.346564686368909 1.48670987818792e-08 down 13990 M647T503 647.304674566968 647.300418691607 647.308087190884 502.7705 487.56 506.934 16 16 2501 9946.54545454547 7578.96044444446 14269.5316 4834.7915 3025.07249999999 5916.33310526313 4891.02075 4301.82952941177 4306.18581818183 3363.0604 3248.70769230768 3131.30000000001 1933.69011111112 6327.65983333332 456.537583295037 727.197671890259 996.409652709961 432.923807779948 409.723599999994 1428.52184520048 191.462109375 879.462857142865 82.7388754451976 261.636615459736 59.0522003173828 314.291334152222 142 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Dauricine C09419
M647T511 32.8421658108883 5.95725981481634e-06 0.00216450216450216 8.91087832605544e-05 0.00565386624040257 1 1 1 1.90468681481609 Sc:Vv 0.304940821499681 1.02397917588163e-08 up 13979 M647T511 646.973729521452 646.971024272906 646.977904562153 510.654 503.785 512.448 15 15 9538 1523.06527444591 652.85595703125 807.538561139788 1614.21286149458 1312.94083196467 3065.50125399503 19888.3382399999 25410.0585600001 23695.12 16588.0604285714 14775.6 12543.3735483871 10039.24148 14186.7749999999 2647.35648939345 1292.41452026367 2299.44113794963 1851.62245305379 2048.4475946841 1770.32142857142 54109.5630238095 73392.3754285715 18564.023076923 122345.718967742 23163.796857143 31849.4799999999 [1367][M]+ [M+Na]+ 623.987 90 4 111 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M648T244 6.82385924684718 2.95050338949168e-05 0.00216450216450216 0.00025791128884947 0.00565386624040257 1 1 1 1.28971233927662 Sc:Vv 0.244440120077086 0.198799693943818 up 13994 M648T244 648.159628729738 648.157614374664 648.161564825026 244.3815 230.505 252.505 22 15 7177 10969.3070068359 2202.87785888672 4678.54044372559 3728.89872154823 3058.3568831734 4209.58626921281 42480.4820454545 26978.705 24371.7809523809 23808.8638 37087.9520217391 24364.6228571428 24599.0309090909 36400.579661017 3743.19041794997 4596.56147003174 1502.8494375 2697.53840836235 3091.21946144104 4463.44443969727 52249.9861538461 63370.4537083333 57698.3925576923 51866.7184285713 24139.8670434782 44093.2128 [1369][M+1]+ 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M648T350 12.1089214853848 4.1633993753088e-05 0.00216450216450216 0.000327150911608529 0.00565386624040257 1 1 1 1.52946160723076 Sc:Vv 0.127563085607567 0.0334109642447818 up 13997 M648T350 648.196036474205 648.1951835208 648.198980861628 350.103 348.408 351.766 13 13 4101 1937.70142822266 714.679267883301 831.545043945312 632.972493489583 399.135864257812 575.512477874756 8317.64266666666 8100.95531250001 9584.66465 9462.74999999999 8853.83599999998 7912.9088888889 7646.07337499996 6229.06471428572 1667.173828125 1344.6573638916 1359.44502168543 1511.18961758084 430.21231842041 1632.15081787109 14718.665 12329.63 13281.2166666666 2499.9155811983 12798.2376734694 12525.975 [1370][M+1]+ 72 1 84 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M648T468 0.172569390393648 0.000307144604011214 0.00216450216450216 0.00134491586940776 0.00565386624040257 1 1 1 1.33364960225436 Sc:Vv 0.277779690276465 0.0663782191695342 down 13995 M648T468 648.165909151629 648.164026924299 648.168481777551 467.5625 465.397 470.177 20 20 6689 7298.53333333334 23234.892375 22289.8578000001 11479.2202777778 12309.5522307692 11221.1325 14936.3641403509 10324.8021052631 9684.34188679245 8542.54983359889 5668.384 7783.01999999998 12144.12284375 8411.24578947371 6129.39 7607.72940000001 8476.54736842105 8255.46000000004 4635.44457894736 3793.03157894736 3369.10172727273 14686.2334867779 5572.33127000597 3555.83917954389 6213.68065688189 6262.64769704718 [1361][M+3]+ 37 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 peonidin 3,5-diglucoside CPD-10502 1 Cyanidin-3-rhamnoglucoside C04491
M648T510 22.8219027327849 1.91003743314105e-05 0.00216450216450216 0.000188708488247389 0.00565386624040257 1 1 1 1.70238961431137 Sc:Vv 0.24248495382978 0.0540878811893113 up 13993 M648T510 647.97558267942 647.972997901558 647.979569725552 509.666 503.175 511.952 13 13 3605 0 0 427.03259746845 826.753823852539 0 161.34821199116 6970.81905000001 8760.77714285712 7703.565 8100.59523809524 8448.36899999998 4479.48441245339 4647.72884210525 5742.21750000003 1318.88411148735 298.853967840021 780.882720947266 855.423793029785 60.1954711914063 615.990886546947 20355.1285714286 26843.3128124999 8643.24888888889 41927.7292941177 8877.0761578947 11571.4376 [1367][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M649T245 3.11822062495019 4.11917754647367e-05 0.00216450216450216 0.000325683728405454 0.00565386624040257 1 1 1 1.03418638219252 Sc:Vv 0.118121286868962 7.28668731336654e-09 up 14004 M649T245 649.161375815024 649.156091299456 649.164552254481 245.2765 233.636 250.536 16 14 2734 6179.00300480769 2439.87432861328 5797.25388654073 3468.80513671875 4559.54254705256 4666.26716266979 12918.1104347826 10591.8507083333 9943.45785714286 10743.8124137931 10225.3748 9007.33400000001 9305.218 8375.92591304347 3538.4811541748 3867.35607843814 9449.51420246471 3076.63650512695 2379.43618110988 6713.88111694336 16072.0896 21039.5144347826 25639.7450566038 14603.09655 14895.2846 15668.3246086956 [1369][M+2]+ 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 bisorganyltrisulfane CPD-11763 1 Atalanine C10644
M650T33 11.1880953376925 0.000196776766105001 0.00216450216450216 0.000967993489161712 0.00565386624040257 1 1 1 1.50523925888586 Sc:Vv 0.432364095673401 0.224813221980854 up 14014 M650T33 650.481995961964 650.477874133313 650.485035346741 33.468 31.822 36.71 25 25 58569 809.998 8968.70333333334 1088.6628 2193.516 1938.05666666667 3533.928 8542.97777777778 3271.632 4522.81671428572 4734.24666666667 3621.33333333333 2585.82639100817 2650.71142857143 3875.0322 25932.2246153846 8923.75 8082.77416666667 13372.85125 17613.928 1947.5784 13246.09 40727.235 81120.7533529412 48355.8815384616 48272.0973913043 47911.5048571429 [1372][M]+ [M+Na]+ 627.502 34 1 72 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M651T33 12.935182714549 0.00149376524254208 0.00216450216450216 0.00451650567807306 0.00565386624040257 1 1 1 1.69368698783418 Sc:Vv 0.252715133334005 0.226110771131413 up 14022 M651T33 651.48514926934 651.477329625557 651.490588491871 33.468 31.822 36.71 21 21 21441 148.039126396179 3685.82399999999 178.44873046875 1510.74 660.259693463643 1756.93675 3274.236 1854.4448 1990.49275716146 1463.40666666667 1930.3 2092.17166666667 1949.84983333334 1595.3364 12526.9076923077 4205.1 3842.12571428572 8063.145 8335.46833333334 1437.6224193573 6762.58 19055.56 32884.1391666667 22211.4672857143 21615.806 20223.0788571428 [1372][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M651T468 0.0945800510030108 8.86137172731964e-08 0.00216450216450216 6.16468327799391e-06 0.00565386624040257 1 1 1 1.45602610877286 Sc:Vv 0.546931158545793 0.100511818563076 down 14019 M651T468 651.167032569955 651.157836830448 651.169480163199 467.7775 449.92 470.234 14 14 2416 5750.85285714288 10028.612 9941.66655000001 6764.75299904563 7702.37999999999 6148.61692307692 3277.70095238095 1000.91775512695 536.210239955357 3245.33011322021 2033.49661690848 915.101812744141 3044.40605316162 1986.73443048651 9238.36190476191 7072.92012301358 6449.1055 15922.4290864198 9042.14878947367 11447.0702439024 4582.13176470587 4888.6265 4462.00797183099 1971.75638299239 2853.42727272728 2427.05273853649 [M+2Na-H]+ 606.198 37 1 54 TRUE FALSE 0 0 1 0 - - - - - - 1 6-methoxypodophyllotoxin 7-glucoside CPD-16747 0 - -
M652T33 19.0778178306307 0.000120355464473194 0.00216450216450216 0.00067574937717829 0.00565386624040257 1 1 1 1.70343866180971 Sc:Vv 0.300741643714433 0.168183780472655 up 14026 M652T33 652.497261447276 652.495573689953 652.501726118734 33.294 32.254 36.71 26 26 362569 2342.787 33785.653 3632.244 9194.72916666667 6314.49142857143 12434.1504 24318.00525 17588.9858333333 15415.9573333333 13543.800875 11282.275125 13407.0675 9209.71428571429 11892.18 107564.314526316 37476.505 35438.3076923077 56974.6826923077 74227.725 6926.66775 54617.1092307692 211457.634705882 479156.18825 194836.713076923 254743.600538462 234389.637285714 [1374][M]+ [M+NH4]+ 634.463 34 8 645 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M653T319 6.15296875883099 0.0021745412683941 0.00216450216450216 0.00610023423825087 0.00565386624040257 1 1 1 1.15392524401878 Sc:Vv 0.143551665287844 0.0142250174854691 up 14033 M653T319 653.171641122026 653.16612489868 653.178971780418 319.481 306.067 321.616 19 18 45942 14009.975353241 3617.32071428572 6984.69692307693 13077.1809375 7175.53750000002 11191.705078125 26837.4283235294 30567.0656666667 35125.8831 36217.7191428571 39469.3452631578 41305.4399999999 36201.0885172414 34842.2524999999 50594.2823076923 18397.5190909091 25860.5928846154 19648.9714285714 8669.89525118741 139388.0818 26848.3673333333 33511.7126464844 133345.903953552 31366.1756756757 25883.5802650452 115052.499778748 25 4 384 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aflatoxin C11278
M653T394 5.86849354189649 0.0154846351668967 0.0151515151515152 0.0299281367182648 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.02350514030179 Sc:Vv 0.0916339913532318 0.0832966653173156 up 14032 M653T394 653.167021167242 653.164377887763 653.168665331155 393.519 389.939 394.122 13 13 17087 5896.95562500001 3785.71513366699 5648.33277282715 3693.7245300293 2999.48638434159 5116.12641448975 22228.06 26341.872 26728.9105714285 22334.7323809524 26237.1362857143 27743.66415 24970.155 26436.5317272728 7890.43354074578 4610.76531661184 6345.23760343853 5831.9640872353 2910.72617594401 18752.3780324835 96764.4106499997 49650.9195 9024.10160319011 40669.1123809522 6111.97671990646 27907.2742857142 [1375][M]+ [M+K]+ 614.204 18 3 148 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M653T459 82.8293262247853 0.00112053545036895 0.00216450216450216 0.00362524361309515 0.00565386624040257 1 1 1 2.33175301002051 Sc:Vv 0.565156118085836 0.2018937716027 up 14029 M653T459 652.980323468483 652.979223656111 652.98158836988 458.695 447.157 465.705 13 13 60484 303.242030093544 43.8841078016493 0 34.7480977376302 0 223.346304999457 443.825333333334 78803.4095217391 62696.5108181817 60167.45 56064.6400000001 42820.3567222223 23741.2963793103 28918.3529411765 279.389513517681 294.19964240579 0 118.125885009766 122.780970523232 120.220681762695 191445.7335 213597.018882354 114330.047368421 195599.8 60606.85 73233.9200000001 [M+H]+ 651.968 80 8 285 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M653T463 6.116810431512 0.00059304502962982 0.00216450216450216 0.00223046398379968 0.00565386624040257 1 1 1 1.23976282679452 Sc:Vv 1.64937050617217 2.29163562780862e-08 up 14030 M653T463 653.140382328992 653.130596102176 653.142189438237 462.921 445.377 476.745 19 15 31313 1296.369 1810.863600413 3468.70730769232 977.117156982422 1421.55484595666 1448.37329228719 2511.25248 4929.01152941177 4704.44394736842 4831.56818181817 5419.22352941175 19640.83434 29156.0601818181 112126.994285714 2684.19377929687 1492.27035013835 2611.6674079895 1979.03678344727 1217.61360351563 3100.39622145433 37108.2664999999 57763.0637619049 82342.2833333334 98523.11696 85547.0052000001 157559.204000001 [M+Na]+ 630.154 127 3 162 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M654T33 14.0189555376315 0.00031808057876599 0.00432900432900433 0.0013799532710523 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.60651499037999 Sc:Vv 0.266041262461194 2.63264508998476e-09 up 14040 M654T33 653.500457160214 653.498572397107 653.505175755945 33.233 31.654 36.71 26 26 131343 1208.04166666667 15117.1795 1332.855 4902.57133333333 2493.27666666667 5682.628 10074.4842 7804.20057142858 6453.79242857144 5820.9445 5513.46000000001 5152.55 4893.47142857143 4733.452 46492.4571428571 15506.2523333333 14996.225 23075.1211764706 29152.2829230769 3619.6475 21340.999125 74118.2486666667 186202.37726087 80582.5660869565 76037.5275737705 91272.7647272727 [1374][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M655T33 13.8709183138629 0.000247081790960559 0.00216450216450216 0.00114593318198158 0.00565386624040257 1 1 1 1.60554590581899 Sc:Vv 0.314243236051453 0.284801083384094 up 14044 M655T33 654.50463362841 654.497521217641 654.507242704164 33.294 31.654 36.315 20 20 30076 322.710390090942 3777.19 528.5346 1733.1 816.846000000001 1814.546 2370.53716666667 1213.28993879046 3168.64 1838.62 1864.695 1566.68446132115 1661.3918 1628.78913116455 13062.61625 4062.965 4211.65 6789.11066118876 8937.84022222222 1419.98433333333 6287.213 21035.9355555555 47010.0676111111 21579.0155 27255.3272727273 22705.29 [1374][M+2]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M655T387 22.294492314514 0.0177602658240277 0.00865800865800866 0.0336894877852683 0.0176845392272772 0.944444444444444 0.722222222222222 1 1.25401767849978 Sc:Vv 0.0609767473423455 0.00578805926015843 up 14050 M655T387 655.182942372268 655.180543075588 655.18552849387 386.913 384.339 388.151 15 15 109460 3524.60059271918 2540.40492095947 4266.23297729492 7088.25942857143 2966.27346641139 4166.61583333333 67894.4754615385 70670.5629473683 73053.7702631578 72509.8752631577 72366.5399999999 71325.2731578949 75813.1258500001 77779.8312000001 10121.4201788651 6944.31825256348 5735.86016506619 5479.45170673571 1712.82838076637 41505.6629542301 117530.036842105 83459.0499999999 6138.52627224392 465039.374099998 8421.72066666668 109768.409032258 [1377][M]+ 73 8 171 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M655T477 35.9295152255637 8.30865453145106e-05 0.00216450216450216 0.00051685106521836 0.00565386624040257 1 1 1 1.61966911273208 Sc:Vv 0.860987339306336 3.13406234120436e-08 up 14056 M655T477 655.479886746459 655.477714698922 655.482662564281 476.724 474.206 483.681 13 13 7448 178.340517171224 0 0 0 139.713208007812 0 1385.74383333333 2870.22666666665 8227.46600000002 8277.48871428569 6649.44055555557 11267.0718823529 20193.2028571428 516.002731323242 0 0 40.7708827427455 0 0 51.4751658720129 48761.7486956522 57478.9997499999 9557.32105263159 19346.034368421 4860.78529411764 14694.2720588235 [1378][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M656T477_1 56.7293613848922 7.78226175842567e-06 0.00216450216450216 0.000105775782073769 0.00565386624040257 1 1 1 1.78289797861943 Sc:Vv 0.585896802235019 0.0549709330342309 up 14057 M656T477_1 655.978662991275 655.972821866238 655.982502919216 476.71 474.206 498.688 15 13 6557 486.56488327753 112.655590820312 141.661144438244 143.117198597301 790.483728027344 0 6815.05511111111 8907.04772549021 8220.87980769231 7144.82719999997 7945.30048000001 14522.4533333334 18883.6472727272 1092.15957641602 362.231140136719 124.878920121626 84.8371325041118 323.550857543945 126.727004278274 52.3676716197621 42567.1826666667 53988.08304 8187.05156250001 24328.6826071429 3900.69333333333 13091.1442777778 [1378][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M656T477_2 22.5895850658684 1.29042078262963e-05 0.00216450216450216 0.000146387747551301 0.00565386624040257 1 1 1 1.35086611697578 Sc:Vv 0.811208042978084 8.06975278246268e-09 up 14060 M656T477_2 656.478955117138 656.473974656384 656.483772545053 477.294 474.856 480.526 13 13 4617 0 197.979109022352 161.727725758272 125.835164388021 0 0 1715.1122 3211.767 4641.13466666668 4885.47179999999 3629.61130434782 10324.4937368421 13436.64168 953.549196031359 97.9098115808824 0 40.023983001709 38.7237548828125 26.0160759819878 0 23955.2891304348 32081.3884782609 5142.46010526317 16096.4687727273 3452.5 9650.18862500002 [1378][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M657T33 21.6547817985416 0.00012059183104453 0.00216450216450216 0.000676430418697779 0.00565386624040257 1 1 1 1.71940371274576 Sc:Vv 0.29038149570375 0.193051742858286 up 14070 M657T33 657.453338996514 657.448262542433 657.458330773612 33.127 31.822 48.154 17 17 29099 256.078196934291 2498.67666666666 256.843690599714 527.876400000001 1181.54666666667 591.8066 1771.87242857143 1858.40977430344 952.227966785431 1796.58111111111 1176.86004638672 845.994799719917 1072.94896970476 1267.555 14053.8681818182 1059.27438461538 1844.28487505232 4134.389375 3102.7544 1137.612 4173.41983333333 20844.3028571428 52689.1824516129 20753.2192857143 39341.8911111111 27247.0625 [M+Na]+ 634.463 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M657T333 7.04720703994371 7.3385467285404e-05 0.00216450216450216 0.000472763254177805 0.00565386624040257 1 1 1 1.30744445518848 Sc:Vv 0.131801050893101 0.0948018120087746 up 14062 M657T333 657.04970603898 657.04548098333 657.052927838141 333.062 316.423 336.653 23 22 9323 3905.68893750001 3406.54666666665 5268.90000000002 1183.14805603027 2114.82243855794 5083.62 13968.3820769231 16184.9499 14470.5600000001 17711.6357142857 16604.262 13435.8868888889 13061.54025 11861.1966666667 4933.44149999998 2864.34290568034 5662.29333333332 1828.03871154785 499.951571428571 5537.57058823529 25783.5156111111 32276.6067 24870.7359090909 11226.34 43550.7930000001 29005.9831578946 [1379][M]+ [M+H]+ 656.042 78 2 80 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M658T158 5.08644328887675 0.000339135726660643 0.00216450216450216 0.00144989772303606 0.00565386624040257 1 1 1 1.18796426607219 Sc:Vv 0.301501599309123 0.299070878135071 up 14072 M658T158 658.269210641271 658.262174843065 658.270902092893 158.287 139.39 169.832 19 17 3076 925.52284749349 1246.23771428572 2878.88844013214 3429.016 2435.90566730499 4505.59960714286 7008.34457142857 9296.841796875 12747.5828 14937.489 10656.3276 13057.9957894737 5767.9249 10751.8378947368 2299.48506894319 1882.98965708415 10731.1068333333 2613.35450924144 695.55916419396 3088.9913269043 24606.4968333333 26077.351862069 8016.23857894738 14066.0845135135 13256.7384444444 11634.0998260869 125 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M658T334 4.10885828323834 0.00530102345928785 0.00216450216450216 0.0123218926079176 0.00565386624040257 1 1 1 1.07930419596981 Sc:Vv 0.159320077676861 0.132577016435128 up 14071 M658T334 658.052619658304 658.050319657396 658.058114802907 333.702 329.472 335.889 15 15 2539 2121.94567871094 1392.83781818183 2135.59548245944 469.610595703125 248.134689331055 1711.99132210868 4291.45486666668 4154.16866666666 4225.33150000001 5629.61035294119 4290.56 3161.12500000001 4140.71499999998 4451.00599999999 1191.9073638916 1238.98831176758 2687.14685930525 488.112147739955 128.777103969029 1637.75133623396 7529.63310000001 9414.4488 6913.79409090908 3177.408 9502.91333333337 9903.36599999997 [1379][M+1]+ 78 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 ADP-L-glycero-β-D-manno-heptose ADP-L-GLYCERO-D-MANNO-HEPTOSE 2 ADP-D-glycero-beta-D-manno-heptose;ADP-L-glycero-beta-D-manno-heptose C06397;C06398
M659T334 9.55899881050756 0.000178492476634858 0.00216450216450216 0.000900773104958194 0.00565386624040257 1 1 1 1.57431816517156 Sc:Vv 0.186263660466782 5.37950535935528e-09 up 14079 M659T334 659.049005328514 659.045112193009 659.050329491044 333.8225 329.472 337.286 16 16 3692 2010.71211965461 1361.99555555555 2370.92066786024 911.608032226562 336.19489167866 2027.08749999999 5595.26240000001 7260.03497142856 6803.74500000003 6075.79142857144 6274.22400000001 6060.21000000001 3599.78666666667 5191.40999999999 1498.71723375822 2109.35737850792 1965.97052680122 1107.98181152344 460.805145263672 2899.18828060752 10079.363125 12072.5134090909 10818.2448 5295.168 16028.1695454546 13308.7241111111 [1379][M+2]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M659T454 4.47790541080767 0.000956099879887453 0.00216450216450216 0.00320207054632449 0.00565386624040257 1 1 1 1.07029399773513 Sc:Vv 0.108864015154367 0.104088556337257 up 14083 M659T454 659.198036307417 659.193910171141 659.202019637732 453.7735 428.309 458.003 18 16 11619 10887.0278 13796.7072727272 17633.2019495081 4817.02238210042 5176.1197650616 3647.61031341553 44530.4395652173 34944.3039999999 47060.9766666667 42197.61 35580.7999999999 40464.8069361702 43123.5544444445 43970.6972068966 8128.45220565796 4959.09357142856 10737.6335250191 2710.68529411764 4467.92806879679 5982.85695454548 37454.7505882352 28030.2135779339 83551.9560000002 79451.5200000001 60531.837063744 57788.1647882876 [M+K]+ 620.234 [M+Na]+ 636.209 29 18 188 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M659T512 0.162761080326966 0.0019359565562773 0.00432900432900433 0.00555418282873407 0.00981981553079373 0.972222222222222 0.874305555555556 1 1.15149415245184 Sc:Vv 0.664060031727564 3.75599801637684e-08 down 14078 M659T512 659.024122307297 659.020692307277 659.028284975148 511.635 510.404 514.375 16 16 5468 2877.53315384616 6642.15299999998 1491.984 9330.59399999998 4658.10507692307 7697.74409090911 27011.9708421054 10036.7004705882 8434.13228571424 7073.07500000001 6343.80599999997 10331.4779999999 9522.1666666667 3692.57725016276 821.984078543527 1261.77999999999 9633.40064285713 1184.77045694987 1634.62474822998 3375.89999999998 766.446166992188 1356.79702758789 1379.07096169212 771.407657199436 1580.80527750651 177.136596679688 [M+2K-H]+ 582.113 6 1 115 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M661T342 68.4723560916736 1.65594410038087e-05 0.00216450216450216 0.000172903506111704 0.00565386624040257 1 1 1 2.10718124712161 Sc:Vv 0.232518672909778 3.54713992964745e-08 up 14094 M661T342 660.88870076437 660.886076525392 660.890307637825 341.959 339.672 344.353 15 15 22386 428.41960144043 222.124176025391 195.072138468424 2736.21333333333 675.966995239258 583.870194868608 4495.9791724138 9468.27590909091 7895.81625000001 6725.60491666665 6334.74019999995 9467.35125 6364.42216666666 6992.95000000004 177.898223876953 510.327123006185 247.407476251776 506.616981506348 313.267466227214 401.397715250651 70947.3660000001 95490.8798695651 31159.2685714286 45916.2183333333 50906.6100000001 81918.3458823532 [M+H]+ 659.881 171 1 64 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M661T374 0.198039574435573 1.17357464480012e-05 0.00216450216450216 0.000138155356896311 0.00565386624040257 1 1 1 1.25499498492709 Sc:Vv 0.155970008595997 1.57559334442644e-08 down 14097 M661T374 661.171893510444 661.169360642913 661.174648940721 374.3075 368.376 376.077 22 22 6493 10887.7066666666 16977.055 10189.7714285714 15620.9530909091 19951.5055652174 9919.86927272726 11725.154 9735.30352941173 10781.9414545454 12724.1745454545 10382.466 8621.35384615383 13621.8965555556 12565.246 18138.0434782609 10833.4550363636 28470.3442105263 18135.3675 10819.4073461539 25260.4388888889 6061.71000000001 7834.94918823242 5639.51652173912 5579.27203785289 6597.42700195312 8179.92024739583 3 5 42 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M661T477 16.2845703900541 0.00011138653887976 0.00216450216450216 0.00063676692640896 0.00565386624040257 1 1 1 1.56640058870186 Sc:Vv 0.458703165432371 1.21098942459728e-08 up 14096 M661T477 661.004152054796 660.996645293111 661.007503957159 477.0785 473.575 494.015 18 17 5997 1677.27559407552 2705.97397613525 347.004115513393 1506.56693333333 1039.00384615384 4056.23981584821 11018.3451052632 23795.5714418604 24806.127413793 22516.2744545454 21035.91 32591.1852173912 38967.9369999999 6998.41305882352 1991.14333333333 701.324518377131 1984.24992370605 2439.43108840216 1204.11378340288 3180.80747847124 63724.9844571429 64506.33 18980.7644444444 25952.3037142858 16569.3390909091 24906.344 [1383][M]+ 120 5 95 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Alizarin C20337
M661T484 13.4634253751997 7.18046715729751e-05 0.00216450216450216 0.000467446026402806 0.00565386624040257 1 1 1 1.51618127270822 Sc:Vv 0.178546247371646 6.61032180770403e-09 up 14100 M661T484 661.210510518046 661.205483483125 661.215446660462 484.454 468.609 488.2 15 14 13537 2966.73702725497 6120.13384428478 4388.55294117649 793.274064497514 1601.74085925874 955.758126395089 14379.8825263157 12799.32072 13791.717265736 16531.97 17221.9088108108 10405.708 12119.5642105263 11098.0918181818 922.958937935207 870.854675292969 2538.21 1396.6121562611 136.821867569633 1578.74921798706 52542.9315352006 31645.0507142857 58449.3035789473 19177.24525 35471.9031818181 54670.972525 [M+Na]+ 638.222 132 3 63 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M662T477 21.2932668927998 1.15659099938504e-05 0.00216450216450216 0.000136663722409748 0.00565386624040257 1 1 1 1.59915364906828 Sc:Vv 0.413534265242402 9.03712695083716e-09 up 14105 M662T477 662.006497534251 662.002817230555 662.008477031247 477.252 474.206 499.362 18 15 3796 558.863681030273 838.680927477385 294.80390625 1705.88065883092 882.846077366879 1463.80704193115 8539.3385714286 11839.4895238095 15338.5268571429 14295.0395454545 13552.4021428572 20405.0125714286 21184.2996 4384.332375 551.655 338.59950764974 572.061343544408 1125.04913184756 498.261355445499 1562.88712565104 30418.3635833334 35477.0742857143 11713.9305263158 16207.3113888889 10126.7834782609 15499.8858181818 [1383][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M662T508 29.0190091987818 2.09023356955342e-05 0.00216450216450216 0.000200939297442678 0.00565386624040257 1 1 1 1.75114153243424 Sc:Vv 0.32363011290005 0.042572756991217 up 14104 M662T508 661.962421008536 661.956163287356 661.967087670238 508.209 499.414 514.467 16 16 6571 1146.88064575195 744.770799560547 148.447662353516 1440.85501098633 939.95 434.556202697754 25683.4495652175 18325.557 16829.5736842105 13103.0227777777 12921.4375 15216.3081538462 19034.6470588235 6992.36578947364 1030.72924804688 1065.4886765253 2250.79259672619 527.95576171875 1710.09375 910.062 46873.2674074073 50706.7414594595 14077.0894736842 67949.9740540542 8643.89621052628 11477.3028571429 [M+Na]+ 638.98 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M663T244 32.2460201909837 6.39590840328624e-05 0.00216450216450216 0.000431916686372409 0.00565386624040257 1 1 1 1.75924622407486 Sc:Vv 0.561616669529755 1.17341318615531e-07 up 14119 M663T244 663.129845732887 663.12724365325 663.130959998981 243.641 230.624 254.895 20 16 10410 1515.414 832.232872596154 2582.51725645323 1498.25585054096 943.707397460938 3966.97793803496 1311.92500000001 31590.9748 37439.6263414634 37783.4921052631 30612.7238095239 40130.144212766 19759.9028571428 64502.6063888889 2715.98523627387 1948.02362778608 1564.93780708313 5000.31218644068 1593.73602294922 4965.80645912572 39563.1138461539 121011.43179661 133530.129857143 61832.7142499999 23389.2513 38803.0485555556 [1387][M]+ [M+K]+ 624.167 62 4 26 TRUE FALSE 0 0 1 0 - - - - - - 1 quercetin 3-O-(6"-O-feruloyl)-glucoside CPD-14979 1 Zinc C03184
M663T313 45.0387986330907 0.00977266231504586 0.00865800865800866 0.0203970259889139 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.37783976401204 Sc:Vv 0.0706548420382696 0.0214832846000759 up 14124 M663T313 663.282231062048 663.279654812721 663.284078024477 313.015 308.224 316.746 16 16 577972 731.700386047363 2306.16600036621 4521.08487892151 32627.7310000001 3388.57403182983 6581.43999999994 297090.757125 295964.834388889 323747.511263158 329679.822105264 313157.318833333 333486.740588236 349806.512611111 324871.083 2754.3263053894 2473.56216430664 3543.09330940247 2943.79248046875 1206.43188883464 3108.29078102112 457779.847411765 86204.8388235294 11735.1211428572 2228641.6636842 19351.500952381 416168.744444445 [1389][M]+ 36 12 568 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dauricine;Acarbose C09419;C06802
M663T330 5.03452441042816 0.00062733688051622 0.00432900432900433 0.00232083061807086 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.20447663353898 Sc:Vv 0.191120993986624 0.145969792667017 up 14115 M663T330 662.903616820838 662.900804126351 662.90732693386 329.606 325.642 331.526 14 14 1868 587.213999999993 508.499633789062 1508.31393432617 597.555264559659 916.645075017756 1053.61666666666 2952.24515384615 2486.66173761541 3037.67520833333 2775.47450117631 2837.355 1641.862 2400.77166666667 1956.51017622514 803.896591186523 584.674999999998 1507.25125 788.608333333334 410.223510742188 1227.37028364702 4618.30846153846 4107.14277787642 6501.15700000001 1258.56461486816 5585.4 5284.95218749998 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M663T342 54.5274973865704 1.15625508918662e-06 0.00216450216450216 3.08956615535617e-05 0.00565386624040257 1 1 1 2.02683651201462 Sc:Vv 0.217216618322224 0.208088730690771 up 14112 M663T342 662.886259975937 662.882352887207 662.888595809506 341.968 339.672 343.683 15 15 11374 195.400991821289 363.04485168457 271.750872802734 947.366666666666 159.624990844727 253.980170355903 2227.8 4115.30399999999 4308.62700000005 2867.29428571429 3879.74633333333 4433.52 3875.4248571429 4212.75983333335 240.869119262695 244.061395818537 199.541436767578 281.518132990057 343.001903187145 240.497741699219 35627.9098 49095.6420869564 15103.6036363635 24239.1340740741 27514.3317647059 42678.3247058822 171 2 78 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M663T422 0.258579484257039 0.0104511058228647 0.0151515151515152 0.0215794961642818 0.0286669397548059 0.916666666666667 0.693055555555556 1 1.06052359039704 Sc:Vv 0.529656083147428 0.0636919525194635 down 14118 M663T422 663.12675238169 663.122091589452 663.131812658367 422.32 400.899 424.162 15 13 1998 9578.22222222222 11478.71232 8400.82742307693 1514.78199999999 4849.75368421052 4805.68 14111.5416129032 10478.301137931 5667.32200404576 5079.52331542969 3566.10666666668 6211.96794782366 6414.6948038737 2770.4909769694 5793.55911254883 3810.58973684211 3587.72055000001 13098.2075142857 2570.13047619048 7604.89650181362 1200.09074321546 1596.48706054688 1260.99390290913 5122.66126708984 3506.58090049342 2008.22141723633 81 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 quercetin 3-O-(6"-O-feruloyl)-glucoside CPD-14979 0 - -
M663T474 0.240626842193554 0.000176257653603187 0.00216450216450216 0.000894651427225733 0.00565386624040257 1 1 1 1.13074912320743 Sc:Vv 0.161971168376191 0.149189765258241 down 14123 M663T474 663.243672209363 663.240365631054 663.245686965083 474.487 470.905 476.617 15 15 3355 10156.8297857143 7223.25000000002 14081.8505217391 12170.2584705882 11569.341 14437.227 2936.40320000001 2407.1201171875 2268.81490909092 3126.02428436279 2564.22675637638 3035.84465789795 2185.673828125 3273.13466666667 6152.42877272726 6903.09005263157 6516.58052631578 8560.1868 5452.92138461539 4967.31363636362 5935.63797569275 6282.44752412684 2330.02318382263 3346.06103922526 1709.43976189108 4344.60488891602 115 2 33 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M663T477 9.15329410836614 2.60270133562415e-07 0.00216450216450216 1.14691026002372e-05 0.00565386624040257 1 1 1 1.29737776736921 Sc:Vv 0.455704676562902 0.159049423166646 up 14117 M663T477 663.003693606966 663.000609584832 663.006847358799 476.683 474.206 479.401 14 14 4101 3609.4121131897 1611.02208251953 3481.23532613119 1749.53104576698 3024.34607696533 4619.85665639242 11674.1478333333 17201.0685277778 15236.5285161291 13149.2362727273 17018.0971290323 22272.7622857143 30038.4103243243 4847.91794999999 2404.753828125 996.802106584821 1418.70947796365 1942.44935546875 1140.69097313514 2935.40321411133 41286.6251428572 36719.1714285714 14941.8918 20790.9216 10482.5 18606.4577391305 [1383][M+2]+ 120 1 106 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M663T509 12.0959724950808 5.77435140397076e-07 0.00216450216450216 1.95083475449667e-05 0.00565386624040257 1 1 1 1.31946394867805 Sc:Vv 0.547079420060829 1.58464015228846e-08 up 14116 M663T509 662.950681090556 662.945113588279 662.95480265816 509.093 504.335 514.375 23 23 29908 2179.15000000001 3020.75428571426 2000.03337338096 4407.78087500003 2664.77459106445 3464.02787500001 152398.276000001 69797.0031428573 62809.3559999996 56630.1231000002 49504.9274999999 71268.6287058819 88648.0172500003 12469.0367142858 2698.32714285712 1659.47499999999 7825.43888888884 1849.35633333335 1334.19235839844 5759.60624999997 112791.600458333 84859.4796428571 24602.4400999999 33299.6072222224 13862.1906315789 14992.53 [1386][M]+ [M+K]+ 623.987 90 9 185 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M664T245 15.1626613598639 7.47252916723805e-06 0.00216450216450216 0.000103724351144295 0.00565386624040257 1 1 1 1.6169434413098 Sc:Vv 0.51191616778425 4.04166311208967e-08 up 14132 M664T245 664.133143624269 664.131594746981 664.135153184922 244.776 231.044 250.53 15 13 3872 1944.2511631135 603.14275970459 788.794513157436 1617.6543558055 539.091532780574 1285.43128967285 3744.81362962963 15398.8265230769 14445.8454468085 13108.6873076923 11024.398 8746.92000000001 7104.38 23480.1315 3228.96815543339 558.812042236328 807.437631225586 1622.578984375 561.008877093975 2131.29529597841 7544.63111111113 33634.1700000001 42866.6026530613 22699.2757142858 28370.5827307692 43375.997117647 [1387][M+1]+ 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M664T313 32.2857605363022 0.0201451853122609 0.00865800865800866 0.0374757822335841 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.20319253642787 Sc:Vv 0.0910439981581925 1.05009820975561e-08 up 14138 M664T313 664.285664141345 664.273507623885 664.286447258872 313.132 301.296 316.746 15 15 170327 742.016888786765 2040.1348176844 3342.03890800476 10129.5033571429 1575.57026672363 2020.28349034926 87594.2382857143 99703.4906250002 112599.698666667 105559.546666667 96932.1718333332 106299.429388889 104386.886666666 108537.2915625 2437.18 2285.67054748535 2496.846875 940.683525085449 427.086771647135 2443.97890090942 144171.93 26732.445 4771.3921661377 660043.649999998 5466.50584602356 124859.227777778 [1389][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M664T440 0.151674059161689 3.30848685336828e-08 0.00216450216450216 3.53617090318644e-06 0.00565386624040257 1 1 1 1.48202515001358 Sc:Vv 0.291953657726987 0.0654403249035944 down 14137 M664T440 664.227877829779 664.222847095603 664.230465669592 439.9025 411.408 442.109 30 26 9886 28031.1276923077 28313.490030303 29632.2 24482.6414814815 31634.205 45864.9914545455 34607.2303157894 27215.4221971831 17011.4519090909 18771.2857142857 15842.085 16218.9815238095 20907.4704761905 17576.7185769231 25855.2036842105 16647.4 22985.211 19934.220826087 8015.59909090908 14695.9135909091 9622.81875000001 10391.3716071428 5224.5833888889 9187.98916666666 8806.40835000001 7138.13123809522 193 7 71 TRUE FALSE 0 0 1 0 - - - - - - 2 12-demethyl-elloramycin;unsaturated gellan tetrasaccharide CPD-16638;CPD-13187 2 8-Demethyl-8-(2,3,4-tri-O-methyl-alpha-L-rhamnosyl)tetracenomycin;beta-D-4-Deoxy-Delta4-GlcA-(1->4)-beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-D-Glc C20977;C19965
M664T477 7.49168676418422 1.24227589481575e-05 0.00216450216450216 0.000142770651958443 0.00565386624040257 1 1 1 1.20989573083216 Sc:Vv 0.423392872229188 4.44341350289277e-08 up 14130 M664T477 664.004434596558 664.002039928171 664.009489485039 477.008 471.637 479.461 13 13 2940 873.194326649541 525.796742314878 1553.71047973633 903.150699615479 585.642440132473 1731.98134579866 3457.30789473684 6214.46093750001 5799.36248000001 8101.18192592591 7306.62748148149 9149.21554999998 11791.3224 3100.55555343628 867.558002471924 385.374891357422 1070.26683989025 750.708522630774 655.659770965576 659.482042948405 19251.9411372549 17921.3617586207 6738.00833333333 10585.4650769231 4428.64652173913 8919.98000000001 [1383][M+3]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M664T509 13.1943118894067 1.85815867223318e-05 0.00216450216450216 0.000185768465216374 0.00565386624040257 1 1 1 1.46411363919012 Sc:Vv 0.491813296435203 0.0671232034806669 up 14129 M664T509 663.954875746131 663.952318035489 663.957321495949 508.6495 498.377 511.808 16 16 6493 908.906611124674 1554.49518087636 274.780804177989 917.999109604779 972.178958668428 1295.98958333333 35891.4337894739 18987.7885263159 17311.8479999999 13755.2494736841 13044.8505882353 18286.5818947368 19719.7541578948 3884.77306486431 1705.57551297275 958.169999999996 2292.72600000002 1534.26455858019 767.06143727022 1352.27733333333 27737.0963636363 24561.4965517241 6534.395 19534.4593939394 3858.576875 5292.62999999999 [1386][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M665T259 0.129623232045609 0.000514218788164329 0.00216450216450216 0.00198643668557147 0.00565386624040257 1 1 1 1.34490169863477 Sc:Vv 0.136234214040079 0.10590407981731 down 14152 M665T259 665.261088395295 665.257278353368 665.264450720785 258.788 256.904 260.513 20 20 11288 33655.3984 18556.1885 49411.9376470588 10204.0407692308 18152.3119473684 10108.4905909091 14188.5995294118 17047.33 15024.114 11038.2732352941 14395.7405882353 11837.2384 12550.7676666667 14645.9494736842 16883.7627058823 18861.5634374999 21966.8289473684 25377.5216666667 3812.53050000001 27961.026 4741.02262708876 4538.91889684341 4357.53630949322 4012.81397202436 3587.72063887747 4214.03532489977 [1395][M]+ 63 3 50 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 BGC C21279
M665T477 10.6457464373745 4.73180271476776e-06 0.00216450216450216 7.76980510021293e-05 0.00565386624040257 1 1 1 1.30149007349671 Sc:Vv 0.445039521464006 3.35689288444817e-09 up 14143 M665T477 664.966125079095 664.963386109863 664.975952632759 477.363 474.206 486.066 13 13 4873 1644.02564272673 866.837874702785 886.894545454549 1026.6 1099.51999999999 2378.11234449304 8242.88025000001 10031.2151851852 10289.2267931035 9190.66400000002 8610.62869565217 13912.0832904318 19566.3128571428 3731.06875101725 1596.13673997962 471.017329101562 697.461751302083 1300.81732973845 780.25925611413 940.417633056641 25147.3382857144 39174.2103703704 10487.2181818182 19256.1102469308 6555.14999999998 13956.529125 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M665T511 8.58925478629466 0.000998919783542565 0.00216450216450216 0.00330676589229535 0.00565386624040257 1 1 1 1.46218227689473 Sc:Vv 0.332551344740104 0.0850179958961953 up 14144 M665T511 664.983093200308 664.980350958584 664.986916985229 511.09 502.615 514.375 19 19 4101 761.052978515625 2266.90109530362 311.808837890625 2743.1284122467 2573.611328125 2605.79285714285 15948.0633 16679.9555999999 16799.8938947368 12129.4328 14789.4093913043 10692.6586303711 7977.81666666662 5303.13337500002 5402.11021428571 5340.48957142856 5357.93454545453 2790.73846153848 4912.87015384613 5904.7957333333 12553.1249999999 16903.5980701447 4946.78571428571 23904.4438387096 3613.04311764705 9381.82378378381 6 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M666T144 41.5616458427761 2.37486630986046e-05 0.00216450216450216 0.000217455632437924 0.00565386624040257 1 1 1 1.89154556867328 Sc:Vv 0.271194333715902 0.272866138936343 up 14164 M666T144 666.27373600132 666.271801893528 666.278003097923 143.968 133.163 151.792 13 13 5463 833.240680092259 485.931060791016 175.790142059326 75.1786605480105 247.796738043064 454.67376030816 5210.19437837838 5818.19042857143 2357.00828571429 5688.61414285715 6558.0916 4229.33892857143 4487.9594 6183.87182352941 603.633591623017 108.72915731894 846.981108231978 169.719187736511 40.3226787288014 429.559305291427 19267.7806829268 27814.066440678 22616.9968181818 12863.0412647059 31940.3865172414 20702.9651052632 22 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M666T259 0.263873930718249 0.00275981498279845 0.00432900432900433 0.00730791548485616 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.11444630761057 Sc:Vv 0.117620307983937 0.0996579939382455 down 14162 M666T259 666.26388891592 666.258022476639 666.266109334396 258.78 256.904 260.513 17 17 5284 11770.66715 7034.5292301178 19109.326 8467.50564 6322.95830769231 5561.68999999999 6213.6725 5096.06228571429 5034.32999999999 6325.3618235294 5909.945 5942.10777282715 4666.9896 4714.38857142857 4726.48000000001 7414.59067281087 9554.41285714283 8991.44999999999 1278.90768051147 9047.08488235293 1793.22257187787 851.472000000002 3412.84015072093 6688.45802307129 2392.64583301544 2678.17073328355 [1395][M+1]+ 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M666T374 3.59939172443424 0.00289871319330228 0.00865800865800866 0.00760351926003279 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.05293738407812 Sc:Vv 0.306539843097658 0.205901965597424 up 14161 M666T374 666.242255953826 666.239334840186 666.248232901222 373.5145 352.586 379.484 14 14 5126 1931.83217729841 2405.205 7135.74081632654 1368.23129653931 1958.4550374349 2804.86831844554 5170.91104761905 7130.98457336426 3590.40884615386 6176.44422149658 3864.21248372396 3449.04599999997 3235.78750000001 3685.84615384615 3486.70729411765 2641.04588235294 5642.94310344828 5035.4956741333 1714.83465037626 5467.91696777344 6866.78889247349 4255.32592366536 11877.1870000001 19738.5561904762 16757.445 12271.14 [1394][M+1]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cyclobis-(1→6)-α-nigerosyl CPD-19461 0 - -
M666T43 35.1072358532023 1.52911691528761e-08 0.00216450216450216 2.49692049625506e-06 0.00565386624040257 1 1 1 1.93825336761634 Sc:Vv 0.255978439988896 0.224176480250989 up 14163 M666T43 666.273730981807 666.271323992552 666.278973941397 43.298 40.633 64.083 20 14 5629 630.774825246711 471.309865315755 527.535737609863 379.007352327046 1014.17984691419 811.718810633609 5389.42885714286 8831.80577777778 6668.6025 8000.67608695652 7879.1045 11281.34025 5802.35785714285 6332.23168421053 950.474780400594 590.806559244792 1014.62234670466 524.034454345703 839.779063174599 1025.18323262533 29857.9706363636 21997.968 20576.9538947368 23379.2076190476 28302.4569545455 32745.0251707317 [M+NH4]+ 648.24 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M666T477 39.8376949866024 0.000133714162003379 0.00216450216450216 0.000733587215433376 0.00565386624040257 1 1 1 1.55540945229817 Sc:Vv 1.02550033955091 2.91492956888471e-08 up 14165 M666T477 666.46531207272 666.462874526589 666.467278508875 476.958 474.206 481.148 13 13 5770 0 54.4127582750822 0 0 0 227.298400878906 1334.6094375 1047.04859999999 2394.9216 3595.46466666666 3229.69564285714 8413.40582352941 12069.9284210526 128.636005602385 0 55.9768524169922 44.2447384105009 83.9577765213816 47.654914855957 0 29400.2006086957 35917.010590909 5701.4245 11140.8721363636 3857.32173913043 9516.17556521741 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M666T510 8.3013155869949 0.00191284371414744 0.00432900432900433 0.0055026433930099 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.36508796960384 Sc:Vv 0.487567029100108 0.176739885022542 up 14155 M666T510 665.98533257958 665.981321404009 665.989211944283 510.484 504.777 512.31 14 14 2050 374.931381225586 370.702133178711 158.067287868924 1323.08913010817 630.883638822115 842.494443620954 9234.3809090909 7017.174 7426.59840000001 3502.34291666665 3711.61538461537 3721.14249038696 2767.248 2545.25433349609 2314.39274999997 1580.98928571428 2336.76120000001 772.876682281494 1829.35557142857 2305.44857352121 7171.37899999999 6656.89619354839 1941.96607384315 11800.7464615385 3295.85721052632 946.157730102539 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M668T35 4.85406386159417 0.00170840433862986 0.00432900432900433 0.0050204717321746 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.22767636642487 Sc:Vv 0.21252938540257 0.211391894315783 up 14183 M668T35 668.492340541154 668.489462927412 668.49736122194 34.889 32.874 38.179 25 25 20018 1224.68333333333 9741.99666666667 1768.00571428571 3916.08 3243.975 5175.53221428572 7382.806875 4598.804 5981.884 4048.665 4840.11692307692 4110.15 6438.52661538461 5448.64857142857 18051.3846153846 10230.2848461538 9337.84923076923 13058.0485714286 12195.95 3373.74857142857 11184.8958468437 23429.8281818182 39028.74525 28697.0133333333 33847.6707692308 35961.5055882353 [1399][M]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M669T35 6.42155960843543 0.00217919930477069 0.00432900432900433 0.00611038545818962 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.41557873774245 Sc:Vv 0.385353578738565 0.21095476750785 up 14190 M669T35 669.495772560896 669.490502223022 669.498767475756 34.906 33.042 38.179 23 23 9400 272.488882337298 2999.5987 605.237684249878 1617.31428571429 726.848 1651.8675 3735.225 2792.1465 1738.9344 749.818897247314 1814.685 2449.57333333333 2079.12928571429 1924.22163636364 8693.2825945946 5296.848 2825.984 6273.21692307692 5598.4565 1836.21428571428 6253.78257142857 11283.6655555555 18336.2876666667 13233.92975 13351.92375 14324.9142857143 [1399][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M669T426 0.154341764359762 1.70448693225062e-07 0.00216450216450216 9.1089331193048e-06 0.00565386624040257 1 1 1 1.41180841335322 Sc:Vv 0.191716712910501 0.127562907126526 down 14187 M669T426 669.182730895701 669.18075507648 669.184676540114 425.79 423.103 426.408 14 14 7802 24354.5584106445 36800.63 36843.4953480596 25015.1487894738 24318.8648893937 42486.3999999999 17818.8152380952 12741.9920853325 11924.181836999 11729.524 12404.5666140602 8363.38410810991 12901.0802592593 12735.51216 24400.36275 21524.3664 16298.7245714286 22463.376 11286.485 17891.4258333333 8597.34793893915 7606.83997866982 5308.08254362407 10070.1399719238 5962.37321777344 6557.85142857144 [M+Na]+ 646.194 20 6 74 TRUE FALSE 0 0 1 0 - - - - - - 2 12-demethyl-elloramycin;unsaturated gellan tetrasaccharide CPD-16638;CPD-13187 2 8-Demethyl-8-(2,3,4-tri-O-methyl-alpha-L-rhamnosyl)tetracenomycin;beta-D-4-Deoxy-Delta4-GlcA-(1->4)-beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-D-Glc C20977;C19965
M669T441 0.179261297115942 5.89626468672335e-05 0.00216450216450216 0.000408018739975318 0.00565386624040257 1 1 1 1.32768815911806 Sc:Vv 0.139684642934574 0.0395343240990489 down 14188 M669T441 669.182958427247 669.178931830194 669.18434368575 440.9845 435.546 442.849 26 26 19517 65748.4603333333 98097.9813636365 118718.814987342 44618.9091304348 62686.961111111 99944.3108636365 49250.3751250001 44963.3453606557 41611.8049210526 34604.265 37318.4442800001 31750.1713499999 33632.3138333333 37385.8460000001 72084.9454545456 44145.0442105264 65067.2791199999 65811.6195454545 25987.2635454545 45002.9028571429 22119.0063157894 19625.916 18608.1631730769 20264.2865 23594.269090909 20686.1389090909 [1400][M]+ [M+K]+ 630.22 [M+Na]+ 646.194 96 16 74 TRUE FALSE 0 0 1 0 - - - - - - 2 12-demethyl-elloramycin;unsaturated gellan tetrasaccharide CPD-16638;CPD-13187 3 8-Demethyl-8-(2,3,4-tri-O-methyl-alpha-L-rhamnosyl)tetracenomycin;beta-D-4-Deoxy-Delta4-GlcA-(1->4)-beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-D-Glc;Hemine C20977;C19965;C06767
M670T333 0.169028897197335 0.000293977490087663 0.00216450216450216 0.00130327803580718 0.00565386624040257 1 1 1 1.29547783680799 Sc:Vv 0.192512027965894 0.137488045777516 down 14192 M670T333 669.865219560661 669.8600014001 669.86834399968 333.419 330.663 341.739 26 21 2540 6532.81499999999 4251.52384615385 3848.64588235294 4107.56811111113 4542.18666666666 9548.31428571427 7520.58288235294 8243.44055555555 4505.60066666669 5722.45625000002 5979.19733333332 5340.60000000001 5063.98799999999 5682.451625 6362.79038461541 4550.31538461539 4172.22357142855 5855.89500000002 10227.3866470588 7703.40071428572 1937.44835486779 2809.31160000001 440.651105608259 860.316507192758 650.55749130249 823.827471051897 [1401][M]+ 78 1 47 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M670T440 0.202599822877032 1.18752232387743e-05 0.00216450216450216 0.000138508928192727 0.00565386624040257 1 1 1 1.25303208714462 Sc:Vv 0.332144654948169 0.163758774854306 down 14195 M670T440 670.186444827145 670.181465255807 670.189444573948 440.5 424.352 442.849 33 26 6418 22797.9 32382.9956666666 36868.9072727273 13295.4273913044 23972.3264285714 28756.4874545455 22530.5021333333 16023.8911451613 20675.5842758621 12567.0035789474 10333.5157894737 10429.7248125 9086.39599999999 13665.798 21008.47 14615.32 23151.2935660377 19371.8645454545 12390.9686031746 13897.5615 6177.62526315789 7001.59157894738 6087.98666666666 9419.88636363637 8638.76911111113 6700.22033333333 [1400][M+1]+ 96 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M671T258 0.274756214502079 0.000157772102605498 0.00216450216450216 0.000824411826814593 0.00565386624040257 1 1 1 1.10017747470443 Sc:Vv 0.35282606723875 0.0633748788881925 down 14204 M671T258 671.198223555097 671.188741619968 671.201512010606 258.433 255.63 268.226 21 21 6901 39297.3000540541 60876.2763636364 57147 43171.975625 35253.62575 17583.4733333334 10206.330575 12478.6159722222 17617.8086060606 20839.4078125 17341.195 9999.08822947535 7232.93076923077 11497.034877193 11765.0461627591 8992.25350531216 19004.6576470588 18112.3960645161 4670.10268421053 9783.58305882352 14491.1302325581 6817.55569230771 7987.11333333332 11127.8215811593 5907.07219904119 6438.97372222221 63 2 59 TRUE FALSE 0 0 1 0 - - - - - - 1 cyclobis-(1→6)-α-nigerosyl CPD-19461 0 - -
M671T35 8.13311292620419 0.00060892385749891 0.00216450216450216 0.00227458539621277 0.00565386624040257 1 1 1 1.41342142687086 Sc:Vv 0.35500939494843 0.128883035874161 up 14197 M671T35 670.506360637115 670.502584319687 670.510652508682 34.569 32.874 38.179 24 24 18451 505.344 4773.00000000001 581.206458500453 1785.56714285714 1361.1 2306.53246153846 4256.8795 3144.746 2186.756 2801.52 1656.62357142857 1850.688 1986.95812225342 1583.55 11539.45 5654.84242857142 3868.79142857143 7035.73714285715 6438.84375 1179.75 8840.52114285714 17307.3444444444 33274.1994444444 19331.3476666667 25191.1361538462 26101.3725 [1399][M+2]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M671T374 12.0085809544444 0.00288936026131785 0.00216450216450216 0.00758771690692739 0.00565386624040257 1 1 1 1.2342388832199 Sc:Vv 0.205724881390591 0.0306248671703275 up 14206 M671T374 671.198697634494 671.196474446386 671.200227934701 373.536 371.469 380.084 13 13 27685 3635.42337239583 2489.13452148438 4274.98980712891 2848.6846446991 1930.27673721313 3000.29479641385 20596.5786666666 26411.1154666667 32714.3919999999 38431.178 33071.5274999999 26944.5692307692 28986.174117647 36217.5 2639.08752441406 717.9291510331 2938.13695571002 1536.14681827321 633.032599555121 3330.93435287476 14289.3154705883 7540.41299258961 94120.3000000003 60064.9425 76928.4083333335 55711.1235294117 [1402][M]+ [M+Na]+ 648.209 3 16 66 TRUE FALSE 0 0 1 0 - - - - - - 1 cyclobis-(1→6)-α-nigerosyl CPD-19461 0 - -
M671T421 0.145324410426253 1.93469132255637e-05 0.00216450216450216 0.000189867828708642 0.00565386624040257 1 1 1 1.44767386967514 Sc:Vv 0.102093293001526 7.27770855562316e-09 down 14205 M671T421 671.198155568052 671.190888230749 671.199949939747 421.084 420.376 421.711 16 16 15379 23431.0399999999 34181.2421052633 55721.5445500001 19606.7789459229 22044.1874347826 50523.8175 20547.072 16751.6964705882 15600.9054444445 17965.5 17628.3685518153 14630.1955882353 15828.3102941176 18081.2435294117 18356.546391805 20671.53 14508.2836886319 22073.6416000001 13503.50715 11404.8 8336.11529541016 9236.15473937988 4691.74786376953 8710.2578125 6037.59070968628 6146.38738295611 5 15 115 TRUE FALSE 0 0 1 0 - - - - - - 1 cyclobis-(1→6)-α-nigerosyl CPD-19461 0 - -
M672T333 0.236360792615311 0.00289898677454638 0.00216450216450216 0.00760351926003279 0.00565386624040257 1 1 1 1.22891413898689 Sc:Vv 0.193607316296999 0.0645758157890088 down 14213 M672T333 671.863333386917 671.858860474816 671.865443689141 332.841 329.572 341.195 21 19 1436 3505.75384615385 2645.90550000001 2429.28 3761.86478571428 3544.54000000001 5457.1053333333 4498.26499999998 3880.33825 3563.55984317555 2750.46119859483 2207.87136363636 3437.00499999999 3715.43439977309 3110.10863636363 4449.27214285713 4138.17 2136.89999999999 4080.94105263158 6467.33775 4159.74461538463 1690.66906929016 2050.11954545454 355.23587375217 1621.69456481934 472.136779785156 2706.41146153846 [1401][M+2]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M672T374 10.388833944323 0.0099231384792633 0.0151515151515152 0.0206562215121634 0.0286669397548059 0.916666666666667 0.693055555555556 1 1.1552432839404 Sc:Vv 0.229147236368387 0.112004517579726 up 14216 M672T374 672.201350297899 672.197830180256 672.205163386135 373.542 372.139 380.084 13 13 7177 890.318206787109 610.677083333333 1504.23019917806 1372.00196075439 1719.33197021484 1000.37007258489 7206.73476923079 8277.78611111112 12029.8203157895 13400.145 8868.96299999998 8198.04374999993 8671.02778571431 9960.13000000004 554.392738342285 571.804532564603 623.332260131836 425.868347167969 740.262120173528 1634.0586344401 3267.82500000001 1720.45814768473 30084.6 23186.1681818182 22889.04 18210.8615384615 [1402][M+1]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-(S-Glutathionyl)acetyl C14863
M672T43 32.7259340292077 0.000123812198374172 0.00216450216450216 0.000691524948353985 0.00565386624040257 1 1 1 1.79336532838099 Sc:Vv 0.106697451110001 0.0993915477530339 up 14217 M672T43 672.233732803335 672.230407300873 672.236985238804 42.51 40.739 52.223 15 14 6036 531.174177714757 397.867573077862 54.9422831217448 400.9417048863 580.329976763044 411.156972249349 9480.80223529412 10671.9136923077 8250.56153333333 10309.3580625 10775.6062 8854.30944444445 10083.7085714286 7969.86825 102.261440950281 311.275405883789 563.854831441244 592.276776123047 218.226918901716 245.285737609863 22457.16 14357.2403333333 12894.643125 16219.0957894737 13091.608 17813.655 [1403][M+1]+ 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M673T254 4.31704482880682 0.00158839886306652 0.00432900432900433 0.00473979833326728 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.07150005489247 Sc:Vv 0.246713213426957 0.230092929099164 up 14231 M673T254 673.294730536736 673.29163397348 673.299414455827 253.5515 246.625 254.75 14 14 4784 2520.42243109809 2817.05699247472 2282.63301176183 2172.39499619428 1737.58111953735 1369.076953125 3320.01176470588 3013.75927272727 5669.97692307692 3633.81562499999 3074.33099999998 4239.299 3876.6323076923 2971.45607142857 2298.34753148696 1908.96169471741 3296.58335208893 831.309954545455 1131.0075378418 1632.14682724897 4140.31363636362 7791.112 13600.476 7863.13859090909 17924.08952 10869.7352941176 [M+2Na-H]+ 628.318 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M673T33 74.7259666824253 6.58303686542218e-05 0.00216450216450216 0.000439255189709243 0.00565386624040257 1 1 1 2.08682968022269 Sc:Vv 0.764076011950417 0.252537551532105 up 14233 M673T33 673.427586378159 673.423505037993 673.43591616408 32.969 31.742 45.34 17 17 71424 296.274863379342 1025.23114285714 335.013509477888 632.920978864034 1362.936 2170.51083265032 262.468333333333 1511.70031847273 1616.5842 2801.80083333333 4980.36 1125.45676634047 946.802882330758 3938.63983333333 9678.64038235294 1377.35 1418.97674560547 6081.25333333334 4175.379 867.5458 2633.658 50681.26325 115124.431230769 44704.66 85847.3958333334 67074.7773 2 2 230 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M673T348 13.6110254605347 5.3654090012746e-06 0.00216450216450216 8.42607992785747e-05 0.00565386624040257 1 1 1 1.48188270565139 Sc:Vv 0.184286921946323 0.146322135263966 up 14223 M673T348 673.091049151924 673.086658393778 673.094253708959 348.272 346.092 350.234 13 13 3076 367.145029703776 751.669825627254 244.955156962077 570.906280517578 725.191875751202 336.647244966947 3565.32 5271.98571428572 4866.14990909089 5611.27500000003 5167.79428571429 6560.77472222222 4332.48235294117 4535.04000000001 560.204026442308 587.924018859863 118.464987618583 230.473396809896 119.377948467548 615.493384728065 6484.39000000003 6550.389 8322.00199999996 8762.92864705884 8750.35875000002 10087.311 72 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Actinorhodin C06691
M673T477 4.03468491496613 0.00303074265995901 0.00216450216450216 0.00788502798254882 0.00565386624040257 1 1 1 1.12463888650408 Sc:Vv 0.390603241736591 0.247326731006079 up 14227 M673T477 673.215745486287 673.212328872125 673.21865144277 477.415 467.378 482.741 16 16 4710 1524.15383333334 6926.61388888888 9264.03820588235 2954.80188860212 1643.01104093853 1320.08561859131 20907.3847671233 11263.5528571429 10895.4987692308 9372.45750025699 16352.1285454545 10368.85465 7567.1883529412 6593.18285714286 2108.05933380127 1307.64074707031 2964.884 1765.2108968099 763.798561096191 2199.32636842105 12644.3771428571 18695.8575485229 9036.78621428576 11886.9767058823 8025.51428571426 20727.0130266462 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Malvin C08718
M673T501 7.57768429553129 0.000349139138898405 0.00216450216450216 0.00148510450652263 0.00565386624040257 1 1 1 1.37204166646355 Sc:Vv 0.270554977734679 0.124625650640334 up 14229 M673T501 673.234862589515 673.228638683112 673.236963063046 500.8 497.244 513.015 23 22 30748 961.497714285716 5651.01040000001 7226.66205 3891.44785563151 3314.94485294118 3336.73035007053 19808.6063333333 15453.55735 15035.1180000001 19262.9138421052 13024.5057610406 17233.7392105263 23193.9065555556 27887.3952631579 6117.47301923077 4816.05714285714 4711.20937500002 1950.65399999999 1831.66657142857 6845.59177777777 109001.5485 31813.8885714286 39905.5166666666 35057.8628999999 86199.2499811322 82729.2995833332 [1406][M]+ [M+Na]+ 650.246 58 3 38 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ansamitocin C12045
M674T192 122.853961026909 0.0010701633179993 0.00216450216450216 0.00348819243962233 0.00565386624040257 1 1 1 1.78082885907231 Sc:Vv 0.513032807121278 5.87673740733222e-08 up 14237 M674T192 674.221137005901 674.220066326547 674.225171569518 192.396 189.255 199.289 13 13 32672 1966.58130768807 973.845092773438 628.704605102539 683.39781818182 1477.02989783654 2361.21786381648 14440.0250357143 47905.3905462185 32431.3955294117 21440.10432 18519.698 42825.6366375 15316.9309090909 14089.9683157895 857.67137498122 656.287499745687 949.129993286133 305.600690917969 106.95515625 1121.60591796875 43437.24 84963.4264615384 13179.5180555555 387566.1838125 4391.23157501221 49649.6524761905 76 4 126 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 GW C15620
M674T501 6.07670770789363 0.000257670744098469 0.00216450216450216 0.00118244923433478 0.00565386624040257 1 1 1 1.21473444271375 Sc:Vv 0.255710082185002 0.0760079559788279 up 14238 M674T501 674.238687564901 674.235558808833 674.243311310753 500.671 497.035 502.837 17 17 8202 1429.24133300781 1864.51225 2362.67 1533.82529584099 1284.21199226379 599.197284274631 6436.71613333333 5211.09384615386 4878.45947368422 5547.29525000001 4376.40000000001 4650.26815789474 6752.66330769231 8631.18666666669 1175.73300652755 1320.70624457465 2185.97557469418 777.761948529412 580.073223876953 2035.968 34374.4177777778 7936.2705882353 13193.1833333333 10400.6933333333 18255.7214545454 36769.6692 [1406][M+1]+ 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M675T374 7.86622065503761 0.00142114066452554 0.00216450216450216 0.00435000020641154 0.00565386624040257 1 1 1 1.16728535435474 Sc:Vv 0.149719506883461 0.129970278195004 up 14249 M675T374 675.18740014399 675.185682767651 675.190206660887 374.2305 370.778 379.296 14 14 18454 2952.70757548014 2173.86567768298 3773.15925000001 1478.54995727539 2352.20845112048 2914.0423503675 15201.342 21395.6752051282 20728.547368421 24024.2333333334 21208.4333333333 19645.1389473684 23776.3075 23651.0456111111 1717.3799874442 2205.77484857468 4296.25265824167 2008.43513247841 1216.96176147461 3465.36864270662 70257.9675263161 54298.5702105264 11246.7008076923 18626.455 8570.22728814019 26511.8273684211 [1411][M]+ 3 1 21 TRUE FALSE 0 0 1 0 - - - - - - 1 dalnigrein 7-O-β-D-apiofuranosyl-(1-6)-β-D-glucopyranoside CPD-9695 1 Esmeraldin C12310
M675T38_2 4.87789838006118 0.0115114984862617 0.0411255411255411 0.023387020512006 0.0676525796856005 0.861111111111111 0.539583333333334 1 1.12202151666735 Sc:Vv 0.212931172692118 0.0224644168353344 up 14252 M675T38_2 675.430198053829 675.425145730773 675.434746983763 38.382 32.467 40.88 13 13 13273 1077.8616 348.759593616832 2144.07001495361 2184.64529101054 1069.00884501139 1924.035 2698.149 2029.08140329214 1992.63174057007 2800.23903597318 2651.13876049335 2623.11569722493 3090.945 3631.61117647059 2150.02833333333 2098.37761111111 2631.16644859314 2079.945 3234.99538888889 1735.61684417725 1765.75044133113 7325.19539999999 22145.9256666667 12155.17375 16647.8836363636 13156.3 [1408][M+1]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M675T455 7.19445335500061 0.000275019761358958 0.00216450216450216 0.00123648464026664 0.00565386624040257 1 1 1 1.30264652994265 Sc:Vv 0.161730911680705 1.63745722115999e-07 up 14246 M675T455 675.172233766671 675.168893009544 675.17500090848 454.769 441.276 457.089 17 14 21106 7483.13276672363 10245.7218181818 18030.6541787424 4559.69140189035 7071.18613688151 2492.03123869719 40952.0510399999 57730.8301639345 51507.5542711865 37026.3328631366 35291.0248928572 44839.020918919 42364.79675 43701.158372093 5910.33359527588 5650.96406773158 8051.74723759404 3735.86212368669 2571.22366768973 5817.63576975176 71140.4000000003 45061.5229411766 138596.723548387 73294.9708333334 113061.941428571 55864.4974705881 [1409][M]+ [M+K]+ 636.209 29 8 127 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M675T475 6.6924277412584 0.000251368606855856 0.00216450216450216 0.00115937853627185 0.00565386624040257 1 1 1 1.30964811036068 Sc:Vv 0.361710327560251 1.06071044770857e-06 up 14248 M675T475 675.172397306082 675.170141277269 675.178132517226 475.385 463.395 490.101 35 25 11724 9160.59582352942 23374 24635.2105263158 7037.12763157896 11922.13 7688.1313846154 76875.3468431372 22720.1377 30873.6603157896 50584.7692307692 51757.5445121952 57216.3239999999 48324.503125 32001.0421421217 11187.2570857143 9413.60258620691 25502.5553391304 3791.89807692306 6324.43361111111 4501.34300000001 149780.16881579 103660.538184211 78529.3860000001 76575.0326249999 87275.1336363634 101339.478095238 [1410][M]+ 115 8 91 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M676T375 13.6916294525849 0.00148945744830595 0.00216450216450216 0.00450716126054702 0.00565386624040257 1 1 1 1.39640564440415 Sc:Vv 0.140617991437867 2.571459698619e-08 up 14257 M676T375 676.190505556391 676.189339654476 676.19558196691 374.6615 370.778 381.233 14 14 6493 1041.99384416853 273.024940490723 587.173022460938 1257.92931692941 764.71181640625 742.516754150391 7008.03400000001 6129.33581250003 5702.32700000001 6478.83214285712 8004.38210526314 8590.65115384615 7112.56499999999 6735.80586666666 836.749169921875 1502.79965568991 1711.33953857422 974.251102701823 490.452780330882 1005.04392903646 23834.1744444445 18022.1894210527 1926.75425000001 7649.21315789476 1737.55199999997 7519.96868750003 [1411][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M676T454 6.82852793468463 0.000211163465270172 0.00216450216450216 0.00101956832081372 0.00565386624040257 1 1 1 1.22845721943879 Sc:Vv 0.0801273905643304 0.0587338591762745 up 14255 M676T454 676.174975723921 676.170290219152 676.177311913208 453.7415 446.859 457.627 14 13 6555 2137.07639439901 3470.64945652174 3923.84008902091 989.770071847098 1857.89694213867 830.995257290927 12981.8230869565 12625.3144444444 12951.32 12355.245 11175.9357244318 13846.7915428572 14541.6851612903 13039.7273913044 1205.43057383662 1495.68756103516 2199.30261363154 760.160183993253 840.360218394886 1483.6418218198 19149.3511764707 8041.25946153847 32660.5080000001 21796.8554999999 28770.2707894737 16924.4441666666 [1409][M+1]+ 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M676T475 4.36691931062868 0.00062301409565265 0.00216450216450216 0.00230919821014761 0.00565386624040257 1 1 1 1.07895471495295 Sc:Vv 0.199892267102249 0.201631294082245 up 14256 M676T475 676.175665820608 676.169852505643 676.17944209988 475.4915 462.764 486.93 24 18 4085 2276.82307692307 6822.12571428572 8116.93333333332 3232.872 2533.4511311849 2490.80984642392 8236.90905882355 9230.94774419611 11353.0505 8936.24557142857 14351.723 9118.32843017578 10649.7528 9607.41258969514 2609.83800000001 1347.41666666667 2001.98928993627 1721.43238095238 789.788125 1350.96257990057 32925.2477142857 23023.6024137931 22805.0421428571 17077.9576190476 23949.8586363636 32971.7351428571 [1410][M+1]+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M676T509 35.9030425818646 1.60278663512488e-05 0.00216450216450216 0.000169307838896345 0.00565386624040257 1 1 1 1.97644382971839 Sc:Vv 0.478945695312749 6.08675230305153e-08 up 14253 M676T509 675.936959179635 675.933356683936 675.941155852306 508.502 501.97 513.075 14 14 7343 397.174162122938 214.030151367188 1271.35626983643 0 643.687088012695 1734.99950000001 5367.06423529413 26219.9240000001 19672.7961052632 15937.9030588234 13817.394117647 11391.0850434782 6224.35737499998 19787.2414999999 1693.70816317472 1130.57803987202 491.242507131476 1154.64951364618 651.494233972886 1574.00285714285 21299.8499 55964.7655172414 26974.7514285715 19070.6994262695 43112.3713913044 60481.1475409835 90 3 45 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M677T374 5.81506117792589 4.31339651085179e-05 0.00216450216450216 0.000332532714088951 0.00565386624040257 1 1 1 1.21141973336439 Sc:Vv 0.301151358711819 0.183075664694751 up 14261 M677T374 677.197594331344 677.190281288946 677.202009692895 374.125 369.438 388.168 16 14 6151 6483.27384868421 2470.06909090909 5744.67415899979 2380.03386230469 4605.92076873779 5275.20909191313 12090.1091764706 15505.2282272727 9285.2994736842 13552.5547368421 19807.087254902 17032.6330434782 15940.2727931034 7176.22010526314 4644.48355102539 3668.51148570668 1721.63885714286 3746.26266174316 1996.21099021218 4810.74597167969 24735.2869565217 18324.3812544973 35460.2195121951 9307.81300000003 16679.2610489695 23404.2204814815 [1411][M+2]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M677T509 9.99893682606339 4.25030068379922e-05 0.00216450216450216 0.000330276174087426 0.00565386624040257 1 1 1 1.32485424420383 Sc:Vv 0.814638006464272 3.44486708873105e-08 up 14258 M677T509 676.938214964829 676.933593123708 676.943208147201 508.8225 503.175 513.81 20 20 22355 769.735107421875 2795.63624999999 853.666795813519 660.696109771729 1292.13000000001 1504.40050627056 119056.939818183 36841.1406000002 31707.158105263 26266.329263158 19849.8666666666 30593.9471428571 41185.6863157893 12016.8208695652 2874.88 1584.94285714283 4544.79999999999 874.717412045127 581.010939654182 2163.53428571427 35403.8226086958 42021.9306451613 14685.7694117647 14201.2421052632 18994.5056521739 21573.0453061225 [M+K]+ 637.977 90 2 71 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M678T511 26.3769944076537 4.61087704593893e-06 0.00216450216450216 7.66762113565828e-05 0.00565386624040257 1 1 1 1.83231928202059 Sc:Vv 0.42702709852251 2.51019035572056e-08 up 14267 M678T511 677.925921808574 677.921692502743 677.929231240422 510.8185 504.935 514.375 20 20 13670 569.173346625434 2381.3333333333 1708.44106413189 2402.08750000004 1511.97716666667 3257.39999999999 43858.2109999998 80042.1359999999 66031.5739999998 56790.7749999997 50492.3999999999 32205.706105263 21733.3394210527 24650.8249999999 1908.30654746608 2522.81125038549 5398.25454545454 1180.29488956227 0 2273.03999999999 22937.86 38792.4133333332 37954.8760000002 42887.0104 44915.9236500001 47115.5992173913 6 5 165 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M679T313 57.4578461857579 0.00132563062487684 0.00216450216450216 0.00413406876834932 0.00565386624040257 1 1 1 1.65553218267302 Sc:Vv 0.352660031691423 1.59810028777273e-08 up 14274 M679T313 679.254022958362 679.244865170014 679.256795662226 312.563 308.224 316.746 17 17 311849 953.359199075138 230.691589355469 4771.78828519933 15760.448 1640.87586167279 4289.34331258138 55259.691529412 164009.116235294 191579.821 192183.036842105 208331.664833333 216799.677473685 159943.394722222 269863.200789475 1845.6591796875 3834.99719776827 5060.38401285807 1519.05000000001 721.713301714729 3784.82485714285 156977.097222222 47916.4810526316 22368.3286 1180507.24473684 21907.2438000001 355738.439105263 38 8 460 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M679T407 5.93077241108593 1.6331421396407e-05 0.00216450216450216 0.000171540146876562 0.00565386624040257 1 1 1 1.15852926514985 Sc:Vv 0.190771788588842 0.0564992681156076 up 14273 M679T407 679.181708264378 679.179701834553 679.186100993344 407.1755 384.78 411.001 18 16 9569 2801.92588806152 3158.80352941176 3016.85981968471 3238.73571014404 2827.03350219727 1267.6337483724 7948.2285 8607.69899999998 9534.71777777777 8211.39249999998 8657.52681818181 11366.1835294118 12171.0208421053 11857.5 2090.06856079102 454.984497070312 2056.94870588236 1699.25186011905 1283.06519135975 2619.40068817139 42981.6973684212 35835.0322857143 25916.674736842 17223.5305882353 13492.2991304348 23767.1333333333 16 2 33 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hellicoside C10466
M679T427 10.039813984934 2.51318291256837e-06 0.00216450216450216 5.21119779595526e-05 0.00565386624040257 1 1 1 1.38685329739839 Sc:Vv 0.120715934042227 0.11623923602428 up 14272 M679T427 679.182487936955 679.179414010934 679.185953995175 426.7245 424.375 428.2 14 14 6493 1353.74132497687 1535.88470137747 1604.8271891276 1082.69856770833 1105.03785625257 677.854429456923 6919.67833333334 7416.38186666665 8286.46672 7774.43368421052 8522.23263157897 6263.51168750002 8948.82100000003 7664.6192307692 1148.62860268041 729.228326416016 670.638373635032 1307.53278230366 247.689532470703 1987.24462381999 17343.490625 21933.90108 9565.61226923078 30897.0900000001 9493.97538461542 13555.7153333333 108 1 247 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hellicoside C10466
M679T509 17.4732966021959 0.000126955770969052 0.00216450216450216 0.000705396502496761 0.00565386624040257 1 1 1 1.59376220366009 Sc:Vv 0.35654240576155 0.0599872831265005 up 14271 M679T509 678.928793151316 678.926359315889 678.934283510547 508.577 504.935 512.246 13 13 4101 175.905806692023 1063.5894629437 484.66847826087 1311.09112907858 824.549284193251 1309.23646635168 19899.9997777779 18746.179047619 18862.3931578947 16413.901111111 13394.9978947368 10767.0486842105 8464.72499999997 6201.78900000004 1258.39805603027 253.421171489515 1207.08844299316 708.012244330512 59.8938734266493 1036.54381713867 10096.5836842105 15125.418 10245.2871428572 9142.57559999998 11065.9798421052 12183.96168 [M+H-H20]+ 695.928 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M680T303 0.273945536776067 9.64556988466595e-05 0.00216450216450216 0.000576820778911585 0.00565386624040257 1 1 1 1.18532999611848 Sc:Vv 0.461930776882641 1.33997445946311e-08 down 14280 M680T303 680.165171627048 680.158848967514 680.172038744549 302.952 300.532 320.09 24 21 5810 20128.3733333333 18240.0074999999 16587.918367347 18738.7982222223 24363.9368000001 22573.9597142858 26973.8508000001 15803.5962857143 12753.5190666667 10097.0885454545 8216.66526315789 12042.5103846154 14327.25385 5818.66437088816 10976.3053125 16657.1152941176 19136.9102142858 19050.4462162162 8993.4017142857 11912.32625 16452.0541538462 6213.90115195826 7699.4265650699 6063.71927897135 10679.5005653783 5134.87460000002 [M+CH3COO+2H]+ 619.136 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M680T313 47.5828757994132 0.000886374367765368 0.00216450216450216 0.00302123295333197 0.00565386624040257 1 1 1 1.61099347318437 Sc:Vv 0.33174941367342 1.13021702834947e-08 up 14281 M680T313 680.258511544213 680.252378505739 680.260305787086 313.1315 308.224 316.746 14 14 94670 226.580157111673 1326.52727127075 947.446453857422 5143.28014285713 905.748319625854 908.135858535767 18500.3554000001 54513.4921875 70519.5151578948 64786.8615789474 66603.8880000001 73129.418888889 61181.9984999999 85630.8746666668 1602.50041770935 1616.4778693704 2039.5048828125 944.851989746094 857.344244003296 2733.90135821174 56695.9726666666 18345.9382222222 8186.70651783663 369447.19736842 11852.0768863636 115368.153333333 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M680T333 3.39208453854303 0.000508165564797781 0.00216450216450216 0.00196918343616596 0.00565386624040257 1 1 1 1.11711741044657 Sc:Vv 0.262408285943268 5.34838390789477e-08 up 14279 M680T333 679.900220741338 679.89519975353 679.909655072901 332.9 329.472 335.597 16 16 1137 1587.09138461538 1077.87651648888 1886.196 673.7961 726.81477355957 1340.8 1810.8705882353 1373.59064941406 1561.56427001953 1311.71333333333 1859.86666666667 2537.128516564 1161.87825129582 1594.14897373744 1871.8884 1875.55944824219 2165.9076923077 893.873076923075 497.987088716947 1793.11866666668 1320.01153846154 2163.39152173913 1935.531 1563.77786959135 2763.88043478261 3009.28 [1413][M+1]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M680T40 27.9295709615484 7.43763385185389e-06 0.00216450216450216 0.00010342377259392 0.00565386624040257 1 1 1 1.87727969290071 Sc:Vv 0.165900965748508 7.59747236663563e-09 up 14282 M680T40 680.289339895223 680.286758416795 680.294891836743 40.367 38.676 44.106 14 14 20584 136.808462354872 0 186.853232489692 204.918346828885 384.0699634552 442.145156860352 4833.432 5714.27985714285 6038.93533333333 5893.99 4683.97 4676.11454545455 7386.355 5598.169 413.119899402965 0 399.117734273275 0 516.208602905273 674.5538198683 25750.5642264151 22356.6049 12247.2525 28671.6869655172 33339.9 22192.5243913043 10 1 23 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 2 Taxine;Proansamycin C10619;C12176
M680T437 14.4037913508068 0.000187282251176734 0.00216450216450216 0.000932603738705997 0.00565386624040257 1 1 1 1.56473899482156 Sc:Vv 0.126772742126917 0.051127784013567 up 14285 M680T437 680.432870441962 680.429892151462 680.437147341642 436.868 430.465 439.076 14 14 8536 0 162.014027186802 261.639404296875 307.660354614258 0 483.578019205729 5564.98410000002 6473.40487500001 7029.74999999999 6687.29454545453 8186.58899999997 7177.56666666667 7366.14857142856 7496.03928571427 782.933251953125 1253.00592447917 981.283899643842 223.288227081299 260.485858917236 404.293231964111 9722.381 16642.3121666666 5528.04457142857 31816.1244210526 7239.14329411766 9934.101 7 2 60 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 20,21-Diprenylterpendole C20594
M681T302 0.152421575462974 6.90793751700114e-06 0.00216450216450216 9.88036756537499e-05 0.00565386624040257 1 1 1 1.44788497915805 Sc:Vv 0.506825538772721 0.0671002358048521 down 14292 M681T302 681.16145179298 681.155626494623 681.168887555587 302.232 288.193 318.602 21 19 20632 79317.3132000002 92908.5872 33236.6883 64603.43045 89531.1161904761 87872.3279999999 96382.8562499997 66460.6548000002 53210.4145161291 32378.84685 33916.1769629629 42083.1537499999 47771.022 12103.1750197638 51726.3980416666 57978.46515 80002.0384230841 64296.1616842105 31845.8182608696 51134.1867931035 14971.0024285714 10345.3555252075 10740.0351867676 11212.0866634971 11944.9017566499 11258.6581275577 [1418][M]+ [M+Na]+ 658.171 17 11 127 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Haemocorin C09932
M682T303 0.172931364282066 6.48817683763541e-05 0.00216450216450216 0.000435245804988354 0.00565386624040257 1 1 1 1.39873921750033 Sc:Vv 0.43048362555407 1.01958383206353e-08 down 14303 M682T303 682.164711546017 682.162511402275 682.167800170358 303.026 286.394 318.211 14 13 7518 26633.8217647058 29243.6144 14291.8087894737 20324.181 31227.9774074074 29545.9177500001 31736.7485294119 26029.9434339735 18183.7313334147 12827.3811764706 10240.5685323079 17394.9402567546 18293.2296842105 7552.86552429199 16901.5369011374 23535.3330714285 29622.816986084 25116.9450970818 10426.73828125 9508.20921739132 10270.7553 5589.64137357824 6512.40883721246 7441.98341818417 1849.0375 7474.51243591309 [1418][M+1]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M683T213 22.4630368133281 0.0090168837811971 0.00865800865800866 0.0190874149469813 0.0176845392272772 0.944444444444444 0.75 1 1.20589921060395 Sc:Vv 0.271290493621555 8.15274226548275e-08 up 14311 M683T213 683.322916989958 683.31760577754 683.327519158769 212.628 201.314 227.443 23 15 25354 788.73593229406 700.080799775965 727.003769874573 2860.32522222222 683.14567565918 565.997796630859 40046.073 23515.7833125 22640.6724375 24317.6266666666 20224.5209375 27029.13125 28430.4835294118 15066.1176470588 868.360511330997 528.526595052083 1110.3669618879 569.118713378906 266.050607681274 567.569181818181 38521.4415789474 11507.2189090909 3099.05261230469 138535.966111111 2239.77047368421 25803.7585454545 69 5 25 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M683T408 12.4601146311549 0.007833275317474 0.00432900432900433 0.01700125861317 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.23507582751683 Sc:Vv 0.0702756219165504 0.047995986502119 up 14308 M683T408 683.21367287114 683.210846210297 683.216084999146 407.873 391.357 409.121 13 13 20044 1746.18047078451 3287.50073884663 2618.27663060239 2388.2080897281 1421.84306897615 2098.25531808954 27015.394212766 24724.4887777778 27476.9428947368 26734.023 23513.2352941177 23330.5987500001 23180.1391578948 25797.7614999999 3244.78655090332 1977.30692376031 1164.1383 2152.79776804071 1192.70684814453 4749.8095703125 81706.0336842104 62515.2000000002 4240.58069565717 48469.5600000001 5324.90776570638 32893.725 16 1 88 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M685T37 4.03548484652616 0.0010090221334095 0.00432900432900433 0.00333232393890322 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.06743721029888 Sc:Vv 0.180001876723841 0.176145023687378 up 14329 M685T37 685.489035752161 685.484667995996 685.495600710799 36.5095 34.231 38.446 14 14 2437 393.048873901367 867.749093373617 788.094582557678 599.997548103333 572.989889962333 1537.13325 1527.03625 1505.45352088081 1023.7296 859.76423740387 1404.920125 1173.90857142857 1308.5856 1099.14291381836 2132.26363636364 2649.70073890686 3651.274 2950.156625 2688.8625 785.333591037326 1432.08 3995.97906666667 5969.65299654007 3956.87636363636 4889.54 3840.31375 [M+Na]+ 662.497 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M685T426 0.290091215058172 4.7149819091768e-06 0.00216450216450216 7.75881682929867e-05 0.00565386624040257 1 1 1 1.15008613437026 Sc:Vv 0.0708123435039918 0.057405927180608 down 14322 M685T426 685.157237918165 685.152523945183 685.159689798599 425.607 424.395 426.805 15 15 9338 29531.0934506371 27668.9627368421 33081.6164000001 29403.5672727272 26050.1538461539 48253.0114285713 17549.031 16113.6432 17955.882375 16729.1563636364 16922.7566077823 17317.4725 14376.9919555664 15093.34 21942.5457777778 16158.9562105263 8701.38372070313 13705.0535627093 6570.54346666665 13853.4399999999 10022.2211078845 11422.2855207655 9060.72143394069 17948.5498046875 10618.7562223736 9713.40422058105 [M+K]+ 646.194 20 7 57 TRUE FALSE 0 0 1 0 - - - - - - 2 12-demethyl-elloramycin;unsaturated gellan tetrasaccharide CPD-16638;CPD-13187 2 8-Demethyl-8-(2,3,4-tri-O-methyl-alpha-L-rhamnosyl)tetracenomycin;beta-D-4-Deoxy-Delta4-GlcA-(1->4)-beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-D-Glc C20977;C19965
M685T508 22.4215727824947 8.11847973520048e-07 0.00216450216450216 2.46002490326681e-05 0.00565386624040257 1 1 1 1.78921184460881 Sc:Vv 0.277402119950002 0.120250870245379 up 14319 M685T508 684.920857320349 684.917621633276 684.924943519424 507.894 499.414 512.246 13 13 4386 478.685234518612 774.596434093657 260.657501220703 220.51875 532.729113769531 310.378074645996 8410.51150000004 11691.9545 9675.94599999997 9783.78225000001 7628.23285714284 7732.55649999998 5908.40325000001 4239.34449527138 1277.45447845459 555.054457720588 2500.8687693278 797.136158662684 340.591040039063 783.274002075195 13509.6959090909 12752.5571851852 6128.14529411762 6777.71058823532 5889.42915000001 6096.63434782608 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M687T36 3.80313397072422 0.00216364892136881 0.00432900432900433 0.00607547656282138 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.12451204809983 Sc:Vv 0.186704060920589 0.170619526547611 up 14337 M687T36 686.502815869636 686.500836240786 686.50655580991 36.35 34.074 40.35 24 24 10701 992.444444444444 6502.60960465116 1632.28852043152 2716.095 2475.23625278473 3616.71428571429 4426.7465 3094.90625 3738.3372 3657.35 3233.37 3639.16066666666 5321.13677777778 3454.23 14237.3675 7395.05 6745.9845483871 8682.975 8791.015 3117.93 10408.3890909091 14216.9986666667 22750.4837142857 19390.686 18718.595875 14419.6457777778 [1422][M]+ 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M687T374 59.7782071211067 0.00221309905761991 0.00216450216450216 0.00618038138252666 0.00565386624040257 1 1 1 1.71285001193392 Sc:Vv 0.210895202128018 0.0461018773312354 up 14341 M687T374 687.172592007065 687.169187564338 687.174135582169 373.539 371.037 380.084 14 14 78290 2817.44574529474 1597.53125 2365.62289706143 2452.99212646484 3011.29417419434 2505.35159771259 30195.066 42601.3037499999 50449.7780000002 60528.3000000002 50364.5863636362 45046.8899999997 45982.1749999999 57555.698333333 1540.98307291667 1305.78754366361 2407.05888366699 1445.71096801758 658.992293137771 3222.86641438802 44947.743076923 7567.95866666663 289794.725294119 349930.674761905 310338.979310345 209634.390000001 [1424][M]+ [M+K]+ 648.209 3 12 202 TRUE FALSE 0 0 1 0 - - - - - - 2 cyclobis-(1→6)-α-nigerosyl;enterobactin CPD-19461;ENTEROBACTIN 1 Enterochelin C05821
M687T404 0.117050800392978 7.9148878249298e-05 0.00216450216450216 0.000498688832570738 0.00565386624040257 1 1 1 1.35943970973763 Sc:Vv 0.515447164105665 0.145519439530211 down 14339 M687T404 686.987694406588 686.982357175114 686.9924151172 403.93 384.117 409.778 16 14 4521 43538.265 28462.1509027778 19370.24 18662.074 7386.32000000004 18886.94 9322.06252173915 5065.30947368421 4078.12745454546 3530.48112883391 3710.95796264648 2159.19979519314 2763.79716322157 2843.7439416956 3212.16 9881.39097560976 3877.082 6518.25600000002 5330.58576912715 2850.27050000002 6831.55871582031 4240.76343536377 2754.48757080078 2802.00863342285 3808.5056621845 2757.14739403358 112 1 45 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M687T41_1 6.1005094116792 5.99106428391458e-05 0.00216450216450216 0.000411911946116864 0.00565386624040257 1 1 1 1.14124114690771 Sc:Vv 0.133082945862841 0.132877807710467 up 14345 M687T41_1 687.259985719275 687.252989103276 687.26586397134 41.211 39.372 44.66 16 16 10619 2783.1518 1216.215 1483.952 1815.47804667155 2295.72614751543 2224.64077104841 13555.3976086957 10404.6566206897 11279.8647826087 12721.1292307692 8721.36163636363 12098.8090909091 13090.7771428571 10604.8666363636 1220.9803646312 490.308349609375 2426.12575047811 1056.25489730835 1339.57360534668 2556.23843510946 29580.408 25963.487 9150.13385416667 9580.1536 13106.4755555556 10460.529 [1421][M+2]+ 10 1 97 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gnididin C09096
M687T43 27.7449882473374 4.96884750158512e-07 0.00216450216450216 1.7675226420819e-05 0.00565386624040257 1 1 1 1.79038130774147 Sc:Vv 0.430649160994124 0.254277088844934 up 14343 M687T43 687.203420634552 687.20067422007 687.206809791109 43.322 41.202 66.354 20 16 28798 3422.78668403626 1986.52990722656 2397.35699723896 3584.77090132864 3415.21286137899 2811.28876749674 7673.51660869565 30449.6075789474 23352.8321052632 39394.2179473684 41768.945625 27477.2793 22393.0610526316 46159.9795 2875.12930434782 777.967790302477 2419.34621212121 2491.80121331466 1436.39422747963 2982.42105243081 24789.7830526316 100213.114875 87791.7811764706 81659.3447619048 101777.649 105888.133947368 [1425][M]+ [M+K]+ 648.24 77 3 72 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M688T374 60.2702724817907 0.000734516920600061 0.00216450216450216 0.00262085445690286 0.00565386624040257 1 1 1 1.84159552853683 Sc:Vv 0.19803481550312 0.0279050754137825 up 14351 M688T374 688.175752980039 688.17348054753 688.181077316151 373.542 371.469 380.084 13 13 25243 585.139495849609 617.393596302379 860.913041548295 587.712158203125 1198.58506081321 493.072898171165 11029.18 13164.3652 17070.6514285713 17814.9681818182 17305.587 13995.4499999999 13760.1054545455 19054.625 408.369756525213 715.591637244591 1693.16162109375 1247.15878018466 402.118927001953 1033.25626997514 14410.4645 3645.2387750799 79590.933529412 98582.562 84622.2299999998 61306.0005555558 [1424][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M688T41 9.86880605725556 2.19718042194633e-05 0.00216450216450216 0.000206658001766584 0.00565386624040257 1 1 1 1.40965814981254 Sc:Vv 0.178167041643864 0.133496914651007 up 14354 M688T41 688.259681456743 688.257155019691 688.263549244506 41.2975 39.727 44.786 14 14 14062 1526.72822141647 1251.98753916423 1396.37868252922 1981.1179189682 1787.76273803711 1495.53158283234 10052.9865 11225.4775714286 10881.6788571429 7666.90538461539 8397.69323076923 7106.941875 11217.2184615385 11113.739 1647.52326507568 1046.2403011322 1733.26992416382 1461.83369939467 628.419521570206 921.019204139709 28106.1668 34370.8478181818 11209.6745757576 40998.0411111111 18119.7957777778 19263.995 [1421][M+3]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M689T374 30.8153584359468 0.00131403853526724 0.00216450216450216 0.00410227059456637 0.00565386624040257 1 1 1 1.50112813620524 Sc:Vv 0.194302082109212 0.0305467516240279 up 14364 M689T374 689.208644224939 689.207427218131 689.211976546 373.534 371.037 380.695 14 14 56184 3707.92236328125 3889.41630045573 6170.64383782281 1882.99275297277 2471.7540103688 2948.19439376028 92817.1601999995 117615.173894737 141845.532631579 168655.4 141645.407222223 117389.7375 134401.367222222 156521.605263158 3732.84992418791 2167.21823701404 4426.23710632324 4065.49343532986 923.297337582237 7572.79532398897 49534.857142857 11905.758 262061.998 213156.634090909 244603.541666667 200437.02 [1431][M]+ [M+Na]+ 666.219 3 12 172 TRUE FALSE 0 0 1 0 - - - - - - 12 stachyose;1,6-kestotetraose;1,4-β-D-glucan;6G,6-kestotetraose;mediose;isolychnose;fagopyritol B3;1,1-kestotetraose;fagopyritol A3;6G-di-β-D-fructofuranosylsucrose;maltotetraose;lychnose CPD-170;BIFURCOSE;CPD-10122;CPD-2281;CPD-12464;CPD-16418;CPD-8255;NYSTOSE;CPD-8258;CPD-16460;MALTOTETRAOSE;CPD-12462 8 Glycogen;Stachyose;Cellotetraose;Maltotetraose;Isolychnose;1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose;Lychnose;Sesamose C00182;C01613;C02013;C02052;C03989;C04861;C08242;C08248
M689T487 10.6815901377295 4.37828493741712e-05 0.00216450216450216 0.000335345250874353 0.00565386624040257 1 1 1 1.49225267414096 Sc:Vv 0.174468555796941 0.016500780172146 up 14363 M689T487 689.209227606528 689.206780305012 689.212917020187 486.717 477.766 490.625 19 16 79518 14558.563583374 24514.2213009921 37192.8513428571 13229.8774285714 10641.9241516113 6428.79515155993 146503.28 112476.156 94505.8540999998 100351.135635376 87229.1550000001 101010.331894737 115811.354522705 81421.1883333335 17373.7889166667 15833.5250160911 19360.4840200324 10546.4488133022 7510.85500000001 18824.0241724138 544693.4045 200076.438190279 273916.607866667 156804.887571429 249632.414736843 413685.302700001 132 12 160 TRUE FALSE 0 0 1 0 - - - - - - 12 stachyose;1,6-kestotetraose;1,4-β-D-glucan;6G,6-kestotetraose;mediose;isolychnose;fagopyritol B3;1,1-kestotetraose;fagopyritol A3;6G-di-β-D-fructofuranosylsucrose;maltotetraose;lychnose CPD-170;BIFURCOSE;CPD-10122;CPD-2281;CPD-12464;CPD-16418;CPD-8255;NYSTOSE;CPD-8258;CPD-16460;MALTOTETRAOSE;CPD-12462 9 Glycogen;Stachyose;Cellotetraose;Maltotetraose;Isolychnose;1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose;Lychnose;Sesamose;BQ C00182;C01613;C02013;C02052;C03989;C04861;C08242;C08248;C11589
M689T501 8.70433041234275 0.00128234011995306 0.00216450216450216 0.00402683568116669 0.00565386624040257 1 1 1 1.51895915959368 Sc:Vv 0.227229559351853 1.40372047099465e-07 up 14360 M689T501 689.208827101481 689.207091806812 689.211062289385 501 497.244 520.386 31 26 523410 14882.3285 128623.499656863 100065.234473684 20628.8583157895 16636.3185217391 10440.2423076923 604491.568 363760.6434 351105.330100001 377127.43365 318060.081578947 323594.272894737 454743.428421053 464033.936842106 52154.55 56060.6184 93920.3284499999 42979.767 31708.2696666667 79781.6842105263 1943629.03421052 536044.127999999 715492.282173913 483474.618947369 1073518.215 1453273.13541666 [1429][M]+ [M+K]+ 650.246 58 5 96 TRUE TRUE 0 0 1 0 - - - - - - 12 stachyose;1,6-kestotetraose;1,4-β-D-glucan;6G,6-kestotetraose;mediose;isolychnose;fagopyritol B3;1,1-kestotetraose;fagopyritol A3;6G-di-β-D-fructofuranosylsucrose;maltotetraose;lychnose CPD-170;BIFURCOSE;CPD-10122;CPD-2281;CPD-12464;CPD-16418;CPD-8255;NYSTOSE;CPD-8258;CPD-16460;MALTOTETRAOSE;CPD-12462 8 Glycogen;Stachyose;Cellotetraose;Maltotetraose;Isolychnose;1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose;Lychnose;Sesamose C00182;C01613;C02013;C02052;C03989;C04861;C08242;C08248
M68T377 0.17073991062631 0.000649394533619222 0.00216450216450216 0.00238219392566652 0.00565386624040257 1 1 1 1.39805567201465 Sc:Vv 0.149413135645563 0.10101777952919 down 3 M68T377 68.0488363801217 68.0481079057793 68.0499274035935 377.233 372.927 378.767 17 17 2593 5803.08 6967.44749999999 5763.55945454545 4238.60272727272 6353.97846679688 7090.90769230767 4245.15654545456 4718.21333451705 4020.92484615385 3708.12363503196 4175.48052978516 3245.83333333333 4964.26833333332 4997.03316666665 3808.232421875 2612.90399999999 5677.107 4124.24950000001 5659.92288888891 4603.99692307692 2799.09 2158.22879999999 910.03869934082 416.825024414062 1545.26251525879 2117.23679999999 [M+H-2H2O]+ 103.062 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M690T374 21.5785726042165 0.000862222537208398 0.00432900432900433 0.00296148126496031 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.43406670425822 Sc:Vv 0.206778052094001 0.0422412404506223 up 14372 M690T374 690.212736546876 690.20889517898 690.216389215298 373.5125 371.469 380.084 14 14 14695 1257.95483398438 955.554661342076 3450.31479753767 1054.78229631696 758.680196908804 380.07345363072 28841.3913124999 34760.3494 39408.7976470589 49471.4999999998 39063.8115384614 29207.3236363636 37002.1439230769 46387.8514285714 2149.592578125 856.182452033548 396.569425142728 1019.63512747628 283.951171875 3449.24188232422 16083.804 3879.64073333334 74096.3329411763 60876.1607142857 72963.6547826087 55719.5630000001 [1431][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M690T458 6.15121148441141 0.00014336473723237 0.00216450216450216 0.000772828617900493 0.00565386624040257 1 1 1 1.31374520634969 Sc:Vv 0.457510292633021 0.0800882036836114 up 14373 M690T458 690.280290390883 690.278850006226 690.283565962775 457.735 452.656 460.979 13 13 7518 1203.38880310059 1294.09826660156 3002.69869995117 568.479999999998 1310.97304571243 1175.33537212171 3827.94796774194 3250.72 2164.08799999999 3240.58142857143 3202.05789473684 2984.74184332954 3691.04909261068 7581.20502702702 1444.26250305176 1651.13347906815 1100.20597759046 808.627972412109 602.291102091471 1443.37443033854 14175.7411764706 12981.1794736842 29524.5636 6861.98117647058 23126.7526666666 17614.48445 [M+H]+ 689.273 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M690T465 10.990664855012 0.000104819736471238 0.00216450216450216 0.0006115958519565 0.00565386624040257 1 1 1 1.50632150264342 Sc:Vv 0.347506504173077 0.283044393540807 up 14369 M690T465 690.212526846197 690.208360285249 690.214299853552 464.786 450.703 477.896 25 21 23492 3123.30092651367 8738.84652173913 9424.825 4594.10049947103 21363.0684473684 3371.35725203804 58836.2925714285 43905.0332380953 39428.9699999999 62206.8412372881 19703.5173333333 32196.1479999999 35304.558 30075.3405 6183.40641025641 4029.03599853516 6603.96480000001 3838.65000000001 7505.94866666667 5188.33661651611 137768.455714286 56618.1417142858 176288.118217391 39681.8203157895 60487.9073636364 170698.546557692 [M+Na]+ 667.223 157 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M690T490 15.8975139475333 0.0065339977193271 0.00865800865800866 0.0146435781902647 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.37216479269619 Sc:Vv 0.196116082360978 1.21816188879041e-08 up 14368 M690T490 690.159161729548 690.147487659508 690.162103877131 490.4415 483.807 499.682 24 20 20781 1289.29566666667 3582.51284210526 3688.33939393939 2597.67384210525 1356.39230769231 1842.74631609236 7342.40117647059 4494.6495 4031.77542857141 4301.505 4709.18875000002 4488.88399999997 5406.28012499999 5019.56040384615 983.79000000001 1926 2325.50908333334 949.161 450.835833333333 5114.55217428768 131424.731590271 9004.15384615384 51219.7485678537 4293.24999999999 63532.8192481995 75465.7962839227 [1428][M+1]+ 85 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M690T500 9.98880875634711 0.000330412321845186 0.00216450216450216 0.00142190983452923 0.00565386624040257 1 1 1 1.52274579458559 Sc:Vv 0.20303992293743 8.46720822897465e-08 up 14370 M690T500 690.212895589287 690.211142788313 690.216322213985 500.3845 483.047 518.711 38 24 135112 5200.01345454547 23238.8365384615 27993.12 6617.18057142857 4549.00477091471 3938.36587354872 155523.745 106011.6673 97924.7612000004 105001.42675 87057.2999999998 85521.4507894737 121373.234736842 128004.57 15075.375 18347.8855238096 17420.978 9541.78878260867 10017.3208571429 23378.4473684211 512247.866 146285.179 206147.236363636 129240.075789474 366434.479847827 397709.908749999 [1429][M+1]+ 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M691T354 8.59944620818285 0.000617042733155746 0.00216450216450216 0.00229429835980775 0.00565386624040257 1 1 1 1.27699429563195 Sc:Vv 0.11635314180964 0.0911866818892612 up 14381 M691T354 691.219727826261 691.215596002023 691.222716774614 353.948 351.312 362.354 18 18 15379 4061.33142857143 3068.29623529412 3565.99182128906 1725.70994808799 2004.3106338501 2404.0579063014 17062.1435555555 21275.9605882353 20270.8469970703 18493.8947368421 18287.6415216355 17853.7484210527 23479.9010526315 21007.4676428571 4766.42485714286 1857.88374023438 2946.15562499999 2520.03333333333 1430.83267211914 4886.9342 73410.9428571427 64987.0909090908 17595.052 11159.565 15234.548 34149.6409090909 [1432][M]+ 49 4 70 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M691T402 7.4676095922116 6.69059043931751e-05 0.00216450216450216 0.000444081470650424 0.00565386624040257 1 1 1 1.36478929155988 Sc:Vv 0.13258935276521 0.13281475402047 up 14378 M691T402 691.1827762477 691.176119515805 691.184364134576 402.245 379.484 404.571 15 14 6493 2715.95724487305 1129.5706979852 3874.12581481934 2470.53870271382 777.842272306743 1513.80955810547 9579.43328571425 7794.00050000001 8882.1666067023 10653.6011111111 9183.30933333331 9263.4375 7052.80000000004 9810.39789473683 1841.73832622327 910.912456936307 1455.23018181818 1733.26331787109 709.613064575195 2026.58282631322 19398.8426086957 13972.1522 27272.74755 23539.3333333333 12778.240125 22430.1628571429 98 2 27 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M691T443 0.199593534847587 0.00264574238377861 0.00216450216450216 0.00708688778158839 0.00565386624040257 1 1 1 1.18578797750643 Sc:Vv 0.462257854134268 2.30319130052559e-08 down 14376 M691T443 691.10947927442 691.100459891254 691.112712674495 442.795 441.236 455.038 14 14 1367 3963.63928571428 1091.73565063477 1656.36100000001 855.048046875 3273.57333333333 709.047271728516 2082.5294 874.276058959961 1097.98957519531 1649.97914632161 1196.316 773.893999999999 2641.27999999999 2482.37370588235 954.313636363638 1031.68112182617 0 1652.4 856.207000000001 1318.30960422092 1219.00454101562 3454.16117647058 652.966599999995 1562.57543945313 3193.55357142857 3328.67491304348 31 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M691T459 147.798210426289 0.000105411676197702 0.00216450216450216 0.000614135320642407 0.00565386624040257 1 1 1 2.3547380636699 Sc:Vv 0.715054604863435 1.0573136830962e-07 up 14374 M691T459 690.926753215858 690.923517022465 690.928912383455 458.695 447.157 466.316 13 13 17771 116.892041374655 158.024627685547 0 0 182.552595350477 40.9400272369385 294.25575 34180.2438260869 24591.8671249999 16851.5585333334 20098.4871176471 14877.4405333333 4522.99411764708 7441.82352941176 0 0 55.12473487854 30.0123596191406 50.0478084788603 142.714385986328 63219.8914285714 61194.6854117649 34944.3600000001 59794.4121739131 12036.9087142857 20475.1945454546 [M+K]+ 651.968 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M691T469 5.8010973288847 0.00386399394470738 0.00216450216450216 0.00957003935283856 0.00565386624040257 1 1 1 1.31285304137299 Sc:Vv 0.239584974807362 1.42534228472086e-08 up 14380 M691T469 691.214073601539 691.210329578905 691.219554604883 469.059 463.456 480.411 17 14 7957 1653.20979309082 4685.9099592729 6383.81220278533 2666.94023331352 8409.78387096774 497.396329012784 20023.3109999999 14919.75725 12238.4819641113 10991.0125 10221.6158447266 10387.5087407407 11068.8585 11787.2411905924 2512.00855763753 1333.18502426147 6287.76540000001 1494.84923076922 1622.42236593495 2496.83218002319 47421.7230434783 34082.1943777778 50948.2216956521 29793.5625 19204.628 35246.2499999999 37 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M691T501 9.46494421609353 0.00069385615294978 0.00216450216450216 0.00250748885276762 0.00565386624040257 1 1 1 1.55996759716609 Sc:Vv 0.344842685719568 0.0937968714154895 up 14379 M691T501 691.214412850649 691.212115448178 691.21704223588 500.671 487.085 513.015 29 24 42242 1401.16397633272 7627.25399999998 9359.05775000002 2942.88429999999 1403.01081339518 894.807692307692 49636.4049473684 31283.721263158 31029.1905263158 30565.3162105264 25276.8615789473 25634.582368421 34834.9311111111 59111.1534597701 6007.02878571428 5375.56363636366 6943.31845454546 2846.54877272727 3817.67759999999 8461.84368421054 149720.502631579 43770.3616000001 59189.5247999998 70637.8008470589 111350.482565218 118659.562083333 [1429][M+2]+ 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M692T240 9.11915748006011 0.000588901311256319 0.00216450216450216 0.00222056212842865 0.00565386624040257 1 1 1 1.32222616427067 Sc:Vv 0.100658752759227 0.100707293759873 up 14387 M692T240 692.303618234117 692.297816214531 692.306896661106 240.347 238.664 243.34 15 15 7057 307.192600000001 1488.90964673913 2890.74329542077 874.717460300611 1740.68750305176 1311.4320359003 6686.203125 7442.23529411763 7417.08488888888 7977.06933333334 8596.25 6473.12179999999 7182.04266666666 7567.17347826087 1940.05083356585 1006.98248748779 3421.923828125 1318.93426353053 129.975214385986 2187.80419089577 34563.0169411765 33992.0127272727 5777.54923076923 5771.47846153846 12117.1216129032 15151.0486666667 [M+H-H20]+ 709.32 65 1 43 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M692T314 0.227028619764648 0.00647507599115877 0.00432900432900433 0.0145447971776946 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.27915598965348 Sc:Vv 0.374562337293245 1.02530632641354e-07 down 14384 M692T314 692.133196421178 692.128512701273 692.141866537081 314.333 299.91 324.16 15 15 6200 9682.57750000002 8717.99429999999 4986.19018181819 2096.87236363635 10483.4798583984 11038.309677124 12334.14225 11477.4723358154 8930.4473125 4554.74661538462 2925.83636363635 7962.89586791992 9175.77387927827 9771.20976980109 9224.19916000001 8959.66921515214 7836.23606262207 7725.6528802169 8522.82210000003 15136.4468387097 1512.67199999998 2493.04641176471 14340.9612666667 7237.36903846154 1220.34 8214.13780517578 [M+Na]+ 669.138 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 enterobactin ENTEROBACTIN 1 Enterochelin C05821
M692T353 9.80077562238472 0.000380345968411234 0.00216450216450216 0.00158347292868657 0.00565386624040257 1 1 1 1.31766866024084 Sc:Vv 0.189485180111787 0.0432175797533109 up 14386 M692T353 692.222579904579 692.217921599897 692.226634375492 353.311 351.312 360.004 13 13 6151 1339.1082572937 216.088897705078 1133.48587646484 385.329881668091 884.870819091797 855.273342132568 6343.54962500003 5864.59257142854 6390.30507692308 6509.59534615384 6604.04427023495 7103.31299999999 9001.49777777779 9078.96037931035 1247.866147995 1387.0465446921 1277.05539321899 214.473415374756 767.308421415441 1659.13178571429 26309.9428571428 24345 5961.8950733858 3996.990625 5400.98093333333 13284.5011764706 [1432][M+1]+ 49 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M692T462 45.8100406203457 1.30295340546475e-07 0.00216450216450216 7.96291856000057e-06 0.00565386624040257 1 1 1 1.81957087771505 Sc:Vv 0.572924516230953 0.238871820480075 up 14383 M692T462 691.930999674529 691.925150233473 691.935727012824 461.943 446.566 476.929 13 13 4614 0 368.6 0 0 0 0 0 8533.96252631577 4388.90057142857 4960.39500000001 4935.28571428571 4115.54789851262 1619.02221428571 437.134263258714 59.0900472005208 52.2253277118389 446.549999999999 0 51.6300571986607 0 15785.4439999999 14660.2049999999 7194.41800000002 15614.8380952381 2798.72999999999 8930.6563636364 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M692T501 12.8064627423382 2.13026696392416e-05 0.00216450216450216 0.000203029456242068 0.00565386624040257 1 1 1 1.59501810486636 Sc:Vv 0.16784585487297 0.154262424966095 up 14385 M692T501 692.217148379273 692.21356592136 692.220042858156 500.8745 487.625 519.321 22 18 8544 518.446380615234 1710.26321052632 1777.377 630.51545715332 424.000854492188 585.815116882324 9671.83125 6120.10873684212 6630.99749999999 7367.17800000004 5392.03283333331 6935.34841463415 7060.77647058822 7574.55394736842 1004.3167226691 838.98484173943 1563.46109906365 688.298666666667 643.545872738487 1382.27349999999 29994.8766666666 10394.9128888889 14060.3454545454 8148.99789473685 18870.272 25870.1666666666 [1429][M+3]+ 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M693T201 7.77537713647998 6.41573586557701e-06 0.00216450216450216 9.40521278947493e-05 0.00565386624040257 1 1 1 1.43323423054937 Sc:Vv 0.339259532725035 0.263408869793998 up 14394 M693T201 693.234070380991 693.230852830368 693.238511259235 201.3525 195.662 205.362 16 15 3111 3465.18 1894.63699439264 2046.8625015751 1268.56174001386 1045.37227085658 2094.12398134429 13851.09 10353.9663157895 9660.66892857143 4581.5196 7744.62763636364 9306.10061318534 5830.25060000001 6006.41919999999 3165.61551971436 1343.26258145846 2676.15745326451 1055.4100189209 692.027126605694 3830.58102777778 13995.5657692308 16056.1814054054 20580.8480769231 13009.9008823529 11201.2935294118 17112.04154 99 1 172 TRUE TRUE 0 0 1 0 - - - - - - 4 curcumin 4'-O-β-D-gentiobioside;curcumin diglucoside;coproporphyrin III;coproporphyrin I CPD-6624;CPD-6623;COPROPORPHYRIN_III;COPROPORPHYRIN_I 5 Kuwanone;Curcumin;Coproporphyrin;Coproporphyrin;Cryptophycin C10099;C17750;C05769;C05770;C16877
M693T42_1 30.6085194755398 0.000102534638705263 0.00216450216450216 0.000601546780068751 0.00565386624040257 1 1 1 1.79598729217888 Sc:Vv 0.136000877758319 0.129628634934976 up 14392 M693T42_1 693.214126274255 693.211927502083 693.215760997843 42.0585 40.215 45.516 14 14 12583 93.8968091328939 504.689208439418 134.526781082153 901.654710531235 0 301.862080891927 17235.5515555556 15003.639875 13549.3235 14001.9811764706 11061.6 16707.38224 13050.0516666667 12325.0736153846 416.045658535427 208.73460817337 2360.62564587593 533.524691104889 274.879356861115 1160.63833236694 25035.3242222222 26852.144 7895.12606896552 48484.0025 12839.0025 11795.3846153846 [1433][M]+ [M+2Na-H]+ 648.24 [M+Na]+ 670.223 77 1 77 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Mezerein C09134
M693T451 29.2191080439119 0.00038191134956617 0.00216450216450216 0.00158705376683928 0.00565386624040257 1 1 1 1.71386681220838 Sc:Vv 0.106158895212444 2.69807856649778e-09 up 14391 M693T451 693.160905435357 693.156729987326 693.163184382203 450.525 444.206 451.844 13 13 14695 939.18015423943 475.585508558485 1093.33240356445 873.26267377068 396.56409878201 851.734116498162 15713.9632 15019.0768421053 13140.5305263158 11710.8036521739 11717.825625 13009.3773333334 12484.2503 14675.975125 2370.98252868652 1484.76090016085 1150.04327033548 1732.74052937826 705.708794487847 2145.41775173611 56645.2606842104 49302.3815789474 5937.10957845052 45007.4376315789 5429.53694117648 26280.2099999999 [M+H]+ 692.143 29 1 95 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M694T221 6.94530569741133 6.37377628181716e-05 0.00216450216450216 0.000431165061825802 0.00565386624040257 1 1 1 1.17007967434197 Sc:Vv 0.444998828247251 0.264134939429311 up 14400 M694T221 694.215805751116 694.210877855782 694.218444243319 221.19 218.089 237.994 13 13 2100 1110.73939748911 760.962423706055 889.76220703125 496.668287797408 897.65963120894 558.460505894252 1307.58088888889 3097.38208 2626.0246875 3182.37985185185 3989.06166666666 4188.79999999999 3984.92164993286 6678.87235294118 526.265086298404 360.987367049507 2299.45215789474 331.245770408994 147.965437515922 1414.64008300781 5110.03231578946 9376.9614 17695.597137931 8584.8952 18980.43 15788.6646666667 [1434][M+1]+ 164 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M694T42 11.5507820636735 0.00124012210871123 0.00216450216450216 0.00392039010039723 0.00565386624040257 1 1 1 1.43438327479313 Sc:Vv 0.19299904886344 0.184305352397456 up 14401 M694T42 694.217249297809 694.213932511619 694.225733030152 41.938 40.215 45.516 14 14 6868 66.0934413563121 0 0 170.445482774214 0 436.17761369185 7393.72136363636 6470.41581818182 6204.468 3987.33866666666 4299.9 6231.8975862069 5391.98333333333 4943.65454545455 263.536148071289 0 672.517339070638 210.393415768941 258.797643834894 662.982593536377 10381.2742941176 11025.18 2342.31163636364 19087.2205 3779.22857142857 3924.76 [1433][M+1]+ 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M695T34 9.20019956641984 0.00118971022676944 0.00432900432900433 0.00378857614738038 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.50808900385517 Sc:Vv 0.240287792591602 0.166804632068016 up 14402 M695T34 694.507741480256 694.504377975753 694.511546171799 34.427 32.874 38.179 23 23 36843 443.439102172852 9186.50090909091 970.536000000001 3218.13 2110.93076833089 3630.35283333334 6944.07085714286 4771.21866666666 4692.015 3574.368 4348.96225 3005.46642857143 4592.295 4039.75 22623.5066666667 11481.3619230769 10022.0466666667 13868.724609375 15698.8 3184.83428571429 12698.4755714286 36160.8988888889 65612.76046875 39310.9186666667 46825.33625 48908.65175 [1436][M]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M695T343 53.6493495474413 6.61163304574871e-07 0.00216450216450216 2.12314037235696e-05 0.00565386624040257 1 1 1 1.97549360151742 Sc:Vv 0.137896224151189 8.70410601274887e-09 up 14403 M695T343 694.953233751465 694.948053645352 694.95702069023 343.2335 340.942 345.047 14 14 8202 287.463605608259 293.724227905273 173.167611258371 1066.0699898856 312.742527553013 194.415152413504 2149.82485714286 2843.89466666667 2774.84866666664 2284.70000000002 2413.6568 3021.58636363637 2310.59200000002 2897.8352 253.852996826172 363.369159698486 139.266226632254 65.4575892857143 132.265880584717 267.094184875488 20098.125 38716.4978571427 8008.32724999995 38727.8696296297 12465.1916666667 19151.1157857143 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M695T362 8.57493712643833 0.00205115931679863 0.00216450216450216 0.00582921926217102 0.00565386624040257 1 1 1 1.12664225034727 Sc:Vv 0.124075653874159 7.59029861563491e-09 up 14410 M695T362 695.25063610044 695.247887050673 695.258650797173 362.495 346.361 372.927 26 19 35119 3815.97368829901 3379.8602971616 9802.44285714285 5879.1834 3584.99518181818 6096.1830967742 75166.1368695653 57158.7536 57178.7861052633 63310.8757894738 65907.7461538462 69143.3984615385 81523.0335312498 65937.2886363637 5905.33272727274 4304.51129882812 4058.10124999998 4278.50145212809 2339.16655517578 7305.04000000001 130747.8 56362.6877727272 14772.1528094748 70879.2581250001 17423.3811353601 128842.692631579 [1439][M]+ 51 8 85 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M695T43 26.3451548474687 8.39206061418509e-07 0.00216450216450216 2.50776090202279e-05 0.00565386624040257 1 1 1 1.71714728579649 Sc:Vv 0.201012445638526 0.187022077329216 up 14407 M695T43 695.226864339874 695.222563106579 695.231176298329 42.691 40.402 65.347 16 14 2943 632.561259678432 460.875071305495 205.708244868687 395.192247009277 161.016409737723 395.34706224714 6496.59423529412 6809.706875 4092.60376923077 6336.70158823529 5170.78623529412 7217.27246666667 4493.59293103448 4635.4 120.161165025499 126.341194152832 1151.46407928467 182.285592651367 132.882470703125 900.82268371582 6551.82333333333 15051.7686891892 12695.7236842105 12468.4658823529 10778.026125 11689.4137894737 [1433][M+2]+ 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M696T253 8.10129545062732 0.00153370055599049 0.00216450216450216 0.00460815676891902 0.00565386624040257 1 1 1 1.18408260816449 Sc:Vv 0.5531303275587 2.84896561465766e-08 up 14419 M696T253 696.326631402574 696.320470081531 696.329812481201 252.5505 249.694 256.954 14 14 5126 3289.82209559849 2292.01770340769 4692.11428571428 2609.13467102051 2757.51898835835 3351.96385701497 2409.20368421052 5447.89575 7511.89712903226 5513.67643750001 7879.70507142858 4821.59553333333 1199.9 10733.6869666667 11442.9186 8665.28184210528 10166.30445 12056.1712058823 1492.65662745426 6076.43580000001 5615.31755218506 9618.58097678737 6377.32031707764 13666.1417505601 5401.06666201637 4709.04761904762 [1440][M+1]+ 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M696T317 0.250985367009662 8.93336824636743e-05 0.00216450216450216 0.000545042088596481 0.00565386624040257 1 1 1 1.13990442211581 Sc:Vv 0.382029983030541 4.42689778655143e-08 down 14416 M696T317 696.223668155059 696.219438250136 696.229167091872 316.9185 312.461 320.196 16 16 5810 8542.10300000002 21003.8300000001 23159.4876190477 22274.1873913043 12899.5391428572 12881.9778260869 9774.558 7630.84318181817 9469.92 14109.0660869565 13038.3971428572 9926.74540000001 13910.3289547875 22001.4326187937 6928.76470588236 8439.76227272728 27175.3018043155 14824.9340177837 4401.39959999999 12989.25075 9897.09639892578 11921.8256378174 9519.33612976074 12192.1211885151 7003.05704752604 7608.432 [M+CH3CN+H]+ 654.181 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M696T35 11.5042086962095 0.000346038867086288 0.00216450216450216 0.00147351646516968 0.00565386624040257 1 1 1 1.59258794132576 Sc:Vv 0.233812297294463 0.163569190767287 up 14413 M696T35 695.511136998427 695.508711596621 695.515570254032 34.6245 32.874 38.179 22 22 16088 662.635879516602 3836.95200000001 363.718539555868 1129.485 766.472615559896 3222.19107692308 3419.424 2097.81 2963.84833333333 2091.09 2482.0542 1939.464 2161.1245 1645.45833333333 9570.45833333333 5053.56700000001 3809.11666666667 7950.7583471934 7304.11992857143 937.533333333334 6887.188 17090.3345 32763.2856 19290.0187142857 20893.4575 22627.32 [1436][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M696T362 11.8268109414877 0.00220113702730748 0.00432900432900433 0.00615428490607707 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.22785822944243 Sc:Vv 0.166167701619793 0.00878122764595521 up 14418 M696T362 696.253828757978 696.252555283762 696.261038969581 361.8155 346.354 368.315 16 14 11236 297.501102023654 848.458865517064 1723.43601989746 1952.4781036377 989.985833062066 1037.84616851807 17417.8307368422 21506.22 23563.1013333334 25431.65 23454.302 23767.9245 27898.9019047619 28743.6326086957 1985.01911562965 1572.83945454546 1818.67016601562 395.984649658203 687.221813964844 2085.94846153846 46107.72 25462.01216 2727.10217927632 27174.4904347826 5564.08922376131 35828.5850000001 [1439][M+1]+ 51 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ustiloxin C08442
M697T338 18.4292507476806 6.75369046723383e-05 0.00216450216450216 0.000447341627173342 0.00565386624040257 1 1 1 1.55079119285182 Sc:Vv 0.447856405235808 0.273761087326455 up 14425 M697T338 696.948875574811 696.944764467422 696.955037039847 337.8155 330.176 345.047 22 19 3759 1069.82399999999 960.689392089844 2473.6 933.641994900174 589.35714285714 1025.05255126953 1487.86050000001 929.771713256836 2059.3608 900.694888888891 1457.58857142857 1400.93333333333 791.832600000003 371.992889404297 2044.20888888888 1834.80000000001 2766.43315789474 382.320000000001 61.5286690848214 2580.13214285715 9564.31145454548 19309.0012 2428.254 21524.6496 6818.01611111106 10901.4913636363 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M697T34 17.2290908545175 0.000170214286982942 0.00216450216450216 0.000871775707479382 0.00565386624040257 1 1 1 1.70743774756201 Sc:Vv 0.25515825984042 0.183492378349925 up 14423 M697T34 696.523667775224 696.521800156374 696.526272444679 34.5 32.874 38.179 25 25 220777 2700.27860641479 36741.0639473684 3637.59325 10450.5988888889 7901.60655555555 16403.1333529412 27393.7059 17154.857125 18878.7083333333 14781.362 15036.846 14494.095 15538.25 12124.7427272727 100724.65 43467.0592777778 33923.6875 63734.5526363637 74333.5973684211 8568.89142857143 61070.2055555556 192268.129846154 396948.413923077 199071.319588235 285672.92 273494.61475 [1442][M]+ [M+NH4]+ 678.49 34 12 443 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M698T34 14.0952279530213 0.000225594476858645 0.00216450216450216 0.00107250880081969 0.00565386624040257 1 1 1 1.63966003492399 Sc:Vv 0.266220712705981 0.176622185392737 up 14434 M698T34 697.527809212022 697.52319113344 697.532556464692 34.156 32.874 37.46 26 26 84243 1061.94 13922.7424285714 1605.4655 4197.9575 4442.76 6071.4165 13358.2011428571 7310.25742857142 8504.555 6830.85333333333 6847.63975 7119.15333333333 6524.05 6996.29545454545 43989.5866666667 17061.85 13114.2916666667 27309.6634 27589.5033333333 4871.38285714286 26682.448 73510.0275 171087.087555556 86518.553625 110967.228571429 100821.041666667 [1442][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M699T211 45.9078663462116 0.000578601261699197 0.00216450216450216 0.00219015294069461 0.00565386624040257 1 1 1 1.64438109113389 Sc:Vv 0.443638835531836 1.60840683863878e-07 up 14442 M699T211 699.297004236926 699.290622590038 699.30082809266 211.1425 202.956 220.259 20 13 35295 993.570834205264 755.868907165527 1547.16093043277 2125.99822222222 947.837956148035 907.544386919807 1607.013 18564.3616 23128.2531764706 17037.3266 22567.4716666667 21781.1178666667 15979.875 29540.5270588235 1622.37228732639 522.256609598796 1428.22677612305 486.467573278091 314.675916169819 1370.50401306152 13885.3488576789 17236.8686820582 8941.10307894736 200669.455 11033.80135 38911.1564 152 4 21 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M699T242 11.3466793531132 0.00683960520835941 0.0151515151515152 0.0152096157432725 0.0286669397548059 0.916666666666667 0.693055555555556 1 1.1346615506753 Sc:Vv 0.0656007476399202 0.0483366666395109 up 14443 M699T242 699.317756078115 699.314578744273 699.326576153234 242.1545 240.06 248.545 16 16 29637 1152.58 4062.57780639648 5551.2377166748 7692.35799999999 2179.17555018834 1674.70615384615 51896.1019130435 43116.8577272727 44709.1896153846 43317.5510909091 43575.3204545454 44771.9095652174 47353.6123076923 48297.3746530613 2931.18012801461 2200.86087036133 3948.02531433105 1740.06723327637 1162.25308227539 1783.14208984375 44885.816 32604.3685714285 13550.828280131 214937.37 5985.208 57810.6413793103 [1443][M]+ [M+Na]+ 676.329 65 5 149 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M699T34 9.30937546403686 0.00103133727939758 0.00432900432900433 0.00339267834187951 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.4782702118187 Sc:Vv 0.522043590146333 1.65453458082173e-08 up 14436 M699T34 698.529852522953 698.527292307242 698.533804505129 34.286 32.874 38.179 19 19 23926 394.684136526925 6526.38642857143 602.588317394257 1525.54314613342 1407.776 2460.66566666667 5573.62285714286 2186.352 1568.47951253255 1871.35 1888.96909090909 2086.06931008233 1741.25333333333 2169.92892026901 14402.7 5134.53900000001 4919.81538461539 8368.29 7970.69127272727 1218.1 6568.04583333334 21534.5206153846 49332.91275 23569.0723333333 31418.3318023682 29675.26975 [1442][M+2]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M699T488 4.21248936833655 0.000319744154631619 0.00216450216450216 0.00138614750221384 0.00565386624040257 1 1 1 1.20407950729934 Sc:Vv 0.355855588092731 0.286531604694469 up 14441 M699T488 699.193471797469 699.190061799962 699.196303173345 487.511 484.822 490.776 19 19 2458 1827.43454551697 1914.62555555556 2943.16313743591 684.213603973389 874.87392578125 1359.07153846154 8173.71999999996 4335.00847058822 5214.86438888889 4897.41240624999 3189.18285714284 4218.08000000002 4958.92400000001 2226.30757142856 2457.378 1542.59068965517 2288.29333333333 2102.331 1041.69846153846 1194.48333333332 8370.49828338623 11540.111875 4853.42506917318 4592.89810834612 3329.21379310345 5387.71133333333 [M+Na]+ 676.204 132 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M69T289 0.166981542862373 0.000246166052126999 0.00216450216450216 0.0011439424011293 0.00565386624040257 1 1 1 1.27492591666302 Sc:Vv 0.28889123518848 0.296203108410819 down 8 M69T289 69.0690236385001 69.0675198319298 69.0701769969327 288.755 285.924 290.297 20 20 6111 8158.15957142855 4374.92475 3874.26214285714 7355.75533333332 6221.23333333338 22322.6417647059 1830.14940000001 6724.22210693359 5178.70254545454 5817.40290971236 5506.94000000001 6769.84235714287 5947.21368421054 5883.07688235296 4837.81090909091 1882.062 2222.43633333334 6732.83123076924 4659.13359999999 3798.53066666667 2996.16581818182 1006.44128417969 1923.97043863932 1128.77328491211 2783.62925720215 2098.69999999999 66 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M69T81 0.221452278668406 0.000127280890874429 0.00216450216450216 0.00070686888710943 0.00565386624040257 1 1 1 1.2304093600308 Sc:Vv 0.103732862035839 0.098307502524751 down 7 M69T81 69.0438720956371 69.0433480034474 69.0447960255195 80.9555 72.682 89.602 22 22 3126 16707.182 4310.1966 5429.92141176471 9501.99691772461 9303.83090909091 9254.05333333334 5176.59857142857 4603.16881818182 5409.03085714286 4170.34736842105 4834.77786206897 5064.97970909091 3953.53142857143 4524.34675 5375.4932 3976.496 5175.99761904762 9011.72618181818 4740.81971428572 3241.46181818182 3279.77066666667 1368.32366841634 3293.446 1441.99850696066 2816.6234664917 2527.02210526316 172 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M700T243 12.5323451984409 0.00178890677164267 0.00216450216450216 0.00520212142325078 0.00565386624040257 1 1 1 1.20850178836444 Sc:Vv 0.146383172423727 0.118825689397615 up 14446 M700T243 700.320956583644 700.312598755055 700.323787234868 242.55 241.404 255.366 14 14 11278 2034.0664936946 1837.28664256908 2915.68776611328 1709.73385714286 1715.86453313413 1738.04405212402 21535.4645454546 18130.935 19809.0563714286 19149.1508076923 20380.7991304348 14906.3058181818 19828.0384615385 13180.18025 1095.37042363485 298.402119954427 1331.16016666667 914.537595002548 400.402704653533 1273.47492218018 29361.0157636364 17726.3204444444 7563.24059889052 84709.9800000001 6322.0025527389 22146.5048275862 [1443][M+1]+ 65 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Lolitrem C20549
M700T336 0.17468351777783 2.61346713024899e-07 0.00216450216450216 1.14691026002372e-05 0.00565386624040257 1 1 1 1.42038677589139 Sc:Vv 0.164163833885262 0.097390536766767 down 14445 M700T336 699.875725380257 699.86791711742 699.880521504696 336.206 334.623 339.439 19 19 1973 6795.03695652172 4059.7886875 6996.55687500001 4060.88571428572 5495.0147368421 3943.80117647059 3902.64906666668 4060.76166666666 4210.09411764707 3770.58193749999 2774.85033333334 3416.41574999998 3970.04142857144 4844.88120269775 1852.16733333333 2235.24888888889 2282.19526315789 2555.94625000001 1263.673828125 3147.78933333333 2312.73 1392.80257225037 1135.67720413208 1207.36592610677 1274.92199999999 2129.32238769531 [M+CH3CN+Na]+ 635.862 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M701T34 11.0636842237418 0.00251893495685549 0.00432900432900433 0.0068391580233911 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.55038737850361 Sc:Vv 0.604516364342073 0.198998425228507 up 14459 M701T34 701.478694041632 701.473559837169 701.483676261925 34.329 32.452 44.564 14 13 21397 67.6838243272569 1568.25454545455 517.194889068604 122.415854560004 977.304425239563 187.997556474474 2100.63085714286 1287.14371490479 623.508752187093 254.709078470866 532.477799309625 646.626327514648 826.861719512939 1180.93084335327 8419.45 2971.55054545455 1281.186 2330.7463 1585.7244 471.991622077094 3410.612 10382.418 36239.9786666667 9333.27966666666 30122.52 21073.3936363636 [M+Na]+ 678.49 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M701T41 26.6333878951531 1.10683820669679e-05 0.00216450216450216 0.000133742002015767 0.00565386624040257 1 1 1 1.67169107174816 Sc:Vv 0.465872056715681 2.02835541341367e-08 up 14453 M701T41 701.219001706299 701.214152085707 701.224353095078 40.817 39.372 44.786 15 15 22521 1073.34808206558 751.619580078125 1045.88576889038 920.832000000001 1572.1161403656 991.836666666667 3167.319 14584.2198461538 20423.4957692308 20435.61 19536.992 19654.5048333333 14077.2153333333 31970.492 961.322866821289 577.380437850952 785.266510009766 533.511508268469 838.529392004013 636.335947373334 9436.99361538461 42605.0141612903 28682.3430555555 56942.41704 43952.3845714286 40205.545875 [1445][M]+ 10 2 89 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M701T509 5.42216863629139 0.00386249445794202 0.00216450216450216 0.0095683412014379 0.00565386624040257 1 1 1 1.04371781195059 Sc:Vv 0.744283419081546 0.10914659790689 up 14449 M701T509 700.898153907736 700.895763791706 700.90458419621 508.722 504.335 511.339 13 13 9911 162.687565104167 555.509803771973 92.4479064941406 818.310154215495 0 286.589780535017 38565.7243333335 14301.112 14337.0675 8552.96000000004 6072.12000000001 12992.7928 18749.5389999999 2192.68608093262 739.825812088816 301.052593231201 2164.10000000001 743.746948242188 166.9099609375 486.69011480158 15649.76 9372.74462068963 2942.72437499999 2161.49521108774 2632.10379069768 1136.46 [M+2K-H]+ 623.987 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M701T513 0.169763905317878 0.00795677264993015 0.0151515151515152 0.0172184384401305 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.13761347258693 Sc:Vv 0.516278016562306 0.204759649489279 down 14450 M701T513 701.13839536534 701.131864687942 701.141477579542 513.188 509.938 514.467 14 14 3417 4182.82 3194.09474999999 729.594393412272 11331.2643749999 5461.40100000002 10122.3525 7167.470625 2691.9417777778 4161.01223809524 3117.05516468395 3652.3548 4034.70050000001 3112.15621052633 404.849597167969 654.469345092773 1229.82971428571 7358.69999999999 1326.51916503906 1219.58388671875 4220.16908333331 661.11796431108 294.419348144531 360.17255859375 406.108123779297 208.503051757812 527.565647670201 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 xylogalacturonan CPD-10235 0 - -
M702T337 0.267079061640826 0.00218883972624297 0.00432900432900433 0.00613010687504493 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.10278466666432 Sc:Vv 0.160227199883652 0.153417271988959 down 14461 M702T337 701.873790229545 701.868876473062 701.875719735159 336.782 332.633 339.439 15 15 991 3000.6107368421 3027.7365625 4668.42977777778 1140.5 1503.64920000002 3312.61636363637 1834.73723076922 2198.66943359375 2331.75294117648 2106.25034877232 1530.22775268555 2650.83356802804 2191.41471980168 2117.44092 1109.14019775391 656.408454545454 1130.19714285714 1317.66166666667 687.513428571428 1263.65 917.004444444446 1205.42927987235 296.040025983538 1162.67128577599 878.546090262277 1967.98375 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M702T373 21.2090181153955 1.00036162637547e-06 0.00216450216450216 2.81369656490345e-05 0.00565386624040257 1 1 1 1.6035660004113 Sc:Vv 0.166637776051147 2.14283260740248e-09 up 14465 M702T373 702.263443149577 702.261558508168 702.266636725361 372.9985 370.407 378.854 14 14 7518 1578.46273367746 1207.72582344387 2163.41997736151 809.897889570756 1701.43339399858 1667.36251098633 38671.3674285715 29242.2898055556 24916.8175 24405.5947826088 24556.5772727273 25707.1094736842 27242.1167368421 22265.9336842105 1160.10214233398 1544.2204284668 2190.8983484904 595.729847783628 828.807993164063 2122.36755648526 26639.0533333334 20247.6788888889 41102.3876923076 62081.7169736841 49300.8371428572 47246.5076923076 [1447][M]+ [M+NH4]+ 684.228 3 5 38 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Nelfinavir C08091
M702T396 0.186572491153699 0.00777042555987337 0.025974025974026 0.0168991663535759 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.14819949590827 Sc:Vv 0.193267338277948 0.195257137435974 down 14462 M702T396 701.885978309696 701.879936496211 701.891284631276 396.09 395.595 397.408 15 15 4784 0 5006.27559999998 0 14040.1386666666 4583.38888888889 1101.71721394857 3166.99249999999 1863.85104806083 2760.67642857143 3160.51125 1954.66714285715 2531.10999999999 2339.23066666667 2816.64000000001 1088.84285714286 2169.31142857141 1038.5258265904 1928.49499999999 10878.5769230769 2022.84285714285 0 221.538487752279 0 0 0 0 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M702T40 17.1980861120133 6.9057023813997e-08 0.00216450216450216 5.50035981051722e-06 0.00565386624040257 1 1 1 1.60800609793096 Sc:Vv 0.132787303266377 7.98463730331346e-09 up 14466 M702T40 702.274588020267 702.272113870463 702.277562396408 40.3445 39.182 44.106 14 14 21452 1661.23832130432 465.589840815617 1007.43499552409 876.905996704102 1133.89988545009 1032.80479812622 7286.194 7371.36309677419 7512.92018181818 7918.6725 7486.83969230769 8998.55172413793 10181.56 8425.36727272728 853.602579453412 396.600753275553 1525.19299621582 426.42902730306 0 1840.18702189128 33671.8264545455 20877.9255 14547.98325 35783.6689230769 36157.2684444444 26803.9723888889 [1448][M]+ [M+NH4]+ 684.239 10 3 66 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M702T41 7.590232314996 0.000185087224501543 0.00216450216450216 0.000924806841676432 0.00565386624040257 1 1 1 1.25918760485821 Sc:Vv 0.406147418044726 0.139459102870018 up 14464 M702T41 702.223294192096 702.216530529022 702.225436826882 40.5255 27.665 44.786 16 16 10686 1397.22 1373.6522102356 609.987545013428 1668.12209701538 959.533842086792 336.608026504517 1420.8635 7498.122 7639.026 8653.0275 7119.40438095238 6313.82857142857 7262.69833333333 11619.0271153846 928.299812825521 1234.14 492.385327265813 1273.38666666667 920.681900611291 254.647114093487 4483.62249931922 18826.526625 10566.2447333333 25121.19036 22184.5841538462 13731.4187 [1445][M+1]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M703T373 5.30124545566274 4.79969394304923e-06 0.00216450216450216 7.84840079115852e-05 0.00565386624040257 1 1 1 1.26749722560501 Sc:Vv 0.135121024666222 0.0245279471136797 up 14475 M703T373 703.267012556918 703.265682083365 703.27039190708 373.261 371.469 381.284 15 14 3076 1318.77350079572 1403.08049905711 3484.90287728145 1895.39678744612 1242.51553998675 1916.78385088521 12661.94 10864.2664 11552.5208076923 11891.4760714286 12433.6301111111 10426.8387096774 10630.3383157895 14885.3912051282 2812.43504142761 2500.45338439941 3478.19998905577 1888.57709757487 2412.05430984497 3390.26187449488 11706.8473684211 8961.5531111111 14657.7111666667 9907.64923076924 16744.4945454545 20282.8857272727 [1447][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M703T389 9.80117827053922 0.000222841301337117 0.00216450216450216 0.00106588493890174 0.00565386624040257 1 1 1 1.43709400922426 Sc:Vv 0.112768358991717 0.095126160651991 up 14478 M703T389 703.396266239717 703.393584818999 703.401712826386 389.2835 385.049 396.725 14 14 4306 282.651286533901 347.624664306641 422.788073730469 774.639689127604 1242.21138916016 364.872809273856 5654.31746153846 6094.608 5251.37966666668 6160.86428571427 4578.43499999999 5353.18699999998 6503.4442857143 6152.75984615385 2064.66140136719 2747.30748291016 1828.26499023437 1137.1025390625 3108.99938461538 1422.77280273438 17628.5347368421 11721.0475 2025.64636230469 7126.89177777778 3281.21249999999 7948.00092307691 95 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Avadharidine C08661
M703T40 6.52146298983033 8.01306319900691e-05 0.00216450216450216 0.000502183283745865 0.00565386624040257 1 1 1 1.28529705367143 Sc:Vv 0.255388409316638 0.248706579528525 up 14476 M703T40 703.276255457621 703.272747321022 703.281548946141 40.04 38.676 43.356 14 14 9893 1948.94638061523 472.189498901367 1802.66901016235 2761.85668945312 1379.37467880249 1368.36588460749 2299.6395 5461.41428571429 3505.0056 3963.226 3920.27363636364 3753.27571428571 2659.916 3621.56780000001 1120.95264376127 359.715827178955 1828.28258323669 922.440327072144 346.467346191406 1614.29762687683 13567.6816363636 8602.93666666667 10073.9233333333 17567.1466666667 17913.5889318182 10413.6213529412 [1448][M+1]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M703T41 16.3915736432446 7.27516299867527e-06 0.00216450216450216 0.000101826299256459 0.00565386624040257 1 1 1 1.49960806859152 Sc:Vv 0.464533040814342 2.11177690421354e-08 up 14474 M703T41 703.233213237306 703.228467395299 703.236706607056 41.408 39.727 45.516 15 15 9924 904.323999999999 914.421737670898 1638.42482933631 881.132077534994 1678.3 1149.91528129578 1657.6704 9276.37938461538 13004.1077333333 12140.8923125 13240.5236666667 13465.2361764706 8886.51214285714 19690.6995384616 662.158811442057 192.684077898661 731.960354804993 855.702316871056 0 697.105147361755 11621.715 40660.9130714286 11122.7945294118 18899.6828571429 12256.0575006658 23274.6284210526 [1445][M+2]+ 10 2 73 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Temoporfin C11730
M704T41 26.3805632408324 5.04014661239429e-05 0.00216450216450216 0.000367808661360784 0.00565386624040257 1 1 1 1.6988241556589 Sc:Vv 0.226214690890981 0.216768298801353 up 14482 M704T41 704.287087608881 704.279474439047 704.290190187312 40.682 38.874 44.106 14 14 39742 316.504664421082 180.023574829102 678.152020772298 887.763086954753 583.87583992698 1258.78580474854 5983.1175 7573.101 9994.275 6912.5 6684.5 5440.11333333333 9784.122 8017.46153846154 758.43947492327 421.346694310506 828.545225143433 572.695289611816 553.389810562134 1085.60128148397 75963.2657692308 34957.15188 6266.57 11190.326875 10524.0470588235 16506.3476206897 [1448][M+2]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M705T374 96.7261526268165 0.000201124992300213 0.00216450216450216 0.000984440688790008 0.00565386624040257 1 1 1 1.81316263260756 Sc:Vv 0.193300746542195 0.0120453833813059 up 14487 M705T374 705.183246149628 705.181360861913 705.184751348414 373.534 371.037 380.695 14 14 213898 4288.05675315857 4642.87640719944 11053.9031695198 2909.84892901252 1812.60042975931 4548.70812808766 148719.858157895 186244.795866667 215383.431666667 258826.87111111 240802.833333333 183931.756842105 205360.1 249400.475833334 2553.13630845812 1107.05053405762 2584.86476763557 1019.70733463063 668.282008120888 2022.32666015625 234995.32468421 37984.1937777777 783522.07631579 1354785.02857143 931268.042105267 721625.310000001 [1451][M]+ [M+K]+ 666.219 3 15 559 TRUE FALSE 0 0 1 0 - - - - - - 13 stachyose;1,6-kestotetraose;1,4-β-D-glucan;6G,6-kestotetraose;mediose;isolychnose;fagopyritol B3;1,1-kestotetraose;fagopyritol A3;6G-di-β-D-fructofuranosylsucrose;maltotetraose;lychnose;3'-dephospho-CoA CPD-170;BIFURCOSE;CPD-10122;CPD-2281;CPD-12464;CPD-16418;CPD-8255;NYSTOSE;CPD-8258;CPD-16460;MALTOTETRAOSE;CPD-12462;DEPHOSPHO-COA 9 Glycogen;Stachyose;Cellotetraose;Maltotetraose;Isolychnose;1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose;Lychnose;Sesamose;Dephospho-CoA C00182;C01613;C02013;C02052;C03989;C04861;C08242;C08248;C00882
M705T464 14.8462575998391 5.36797981284787e-06 0.00216450216450216 8.42607992785747e-05 0.00565386624040257 1 1 1 1.56940430104295 Sc:Vv 0.189244447722842 0.136676671162774 up 14486 M705T464 705.182846336392 705.179873833133 705.184599378356 464.2465 443.575 477.896 38 25 52466 7174.89936842106 18797.5833333333 19604.3904761905 10583.2954444444 25500.8448999999 9466.8 100282.203 92892.7825714286 69645.9361363637 86453.5002083333 99742.782490566 70724.2064545454 81817.50675 52908.9699285713 6733.70000000002 13561.441875 8504.38200000002 6061.60800000002 9976.03463934427 7667.21759999999 328003.27 365235.104533333 328143.083233643 89997.4529411763 116132.13452381 204937.543090908 [M+K]+ 666.22 127 14 198 TRUE FALSE 0 0 1 0 - - - - - - 12 stachyose;1,6-kestotetraose;1,4-β-D-glucan;6G,6-kestotetraose;mediose;isolychnose;fagopyritol B3;1,1-kestotetraose;fagopyritol A3;6G-di-β-D-fructofuranosylsucrose;maltotetraose;lychnose CPD-170;BIFURCOSE;CPD-10122;CPD-2281;CPD-12464;CPD-16418;CPD-8255;NYSTOSE;CPD-8258;CPD-16460;MALTOTETRAOSE;CPD-12462 8 Glycogen;Stachyose;Cellotetraose;Maltotetraose;Isolychnose;1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose;Lychnose;Sesamose C00182;C01613;C02013;C02052;C03989;C04861;C08242;C08248
M705T499 36.8349591687025 2.35188382270062e-05 0.00216450216450216 0.000216531700105648 0.00565386624040257 1 1 1 1.92885306690202 Sc:Vv 0.255841844549872 1.91698032150769e-08 up 14488 M705T499 705.182975762315 705.180884551468 705.185959843945 499.2505 478.432 502.947 38 23 361388 5321.64209662543 19830.579 27018.3844736842 8455.04972222223 3946.55380249023 2639.23522949219 244454.89425 136752.99715 134388.786000001 149161.1572 134259.368421052 136145.594473684 198786.541578947 212326.687894737 13863.1345 18625.6584 18805.3768421053 6681.42347826086 5819.43525 18660.4935555555 1357952.72368421 427699.942105264 1232610.36378947 401663.22631579 837524.014799998 1704865.41521311 82 4 551 TRUE FALSE 0 0 1 0 - - - - - - 13 stachyose;1,6-kestotetraose;1,4-β-D-glucan;6G,6-kestotetraose;mediose;isolychnose;fagopyritol B3;1,1-kestotetraose;fagopyritol A3;6G-di-β-D-fructofuranosylsucrose;maltotetraose;lychnose;3'-dephospho-CoA CPD-170;BIFURCOSE;CPD-10122;CPD-2281;CPD-12464;CPD-16418;CPD-8255;NYSTOSE;CPD-8258;CPD-16460;MALTOTETRAOSE;CPD-12462;DEPHOSPHO-COA 9 Glycogen;Stachyose;Cellotetraose;Maltotetraose;Isolychnose;1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose;Lychnose;Sesamose;Dephospho-CoA C00182;C01613;C02013;C02052;C03989;C04861;C08242;C08248;C00882
M706T336 0.216520619189833 0.00181463053950628 0.00432900432900433 0.00526390605797564 0.00981981553079373 0.972222222222222 0.874305555555556 1 1.14296452720413 Sc:Vv 0.148721437983266 2.30299620101031e-08 down 14495 M706T336 705.837394588626 705.832803996649 705.841437954968 336.406 334.727 338.916 14 14 977 2819.99999999999 1051.21346791585 859.691000000001 3988.849 4117.23000000001 1960.07142857143 2077.61230769231 2679.81075 2015.99175000001 1943.76957484654 2066.14963636363 2412.53333333333 1631.79692307693 2342.19153846152 2362.56 2032.48107655843 1515.36842105263 657.539809006911 691.653961181641 1106.68000000001 142.30744934082 523.311237041767 503.573022024972 1039.71504974365 365.164393833705 587.599935678335 [1450][M+3]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M706T373 4.4363758898474 0.000752468788588612 0.00216450216450216 0.00266951585619683 0.00565386624040257 1 1 1 1.03022022731972 Sc:Vv 0.243275773025774 0.181623961748757 up 14496 M706T373 706.074182059376 706.072046099976 706.077917968315 372.894 369.187 380.084 14 14 3792 401.198608398438 0 0 0 0 616.60605875651 4691.09963636363 4492.43155555555 5351.22985714283 6083.28000000001 3250.97142857141 3491.45999999997 3042.90000000002 4126.51444444444 800.401968383789 341.399703979492 199.759765625 212.572937011719 0 1081.48895263672 4811.34000000001 4110.08520000001 8354.99600000001 3545.70000000001 9633.96000000001 8989.46550000005 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M706T374 59.9803085653858 0.00038885120829123 0.00216450216450216 0.00160806319236018 0.00565386624040257 1 1 1 1.68476784639101 Sc:Vv 0.209891631475629 0.0485538935494747 up 14499 M706T374 706.186322037599 706.182769628727 706.188605863504 373.542 370.407 391.011 15 15 64840 2152.32776470588 2262.87188529968 4245.14859008789 999.278092447917 1110.32150065104 2392.53125190735 40555.6693333333 55186.7819999998 56384.1696923076 77340.8681249997 67977.5026666663 51241.6799999996 59982.9799999998 70886.3273124999 700.297183766085 364.077758789062 776.300697835286 808.603879928589 310.598373413086 1558.94805908203 59250.8354285716 12556.2410526316 230046.656 373576.358652173 261180.205789475 210990.78 [1451][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M706T500 46.7743692840576 8.06310557666383e-06 0.00216450216450216 0.000108340494016956 0.00565386624040257 1 1 1 2.0206525538297 Sc:Vv 0.257230288133795 0.219787574847428 up 14497 M706T500 706.186538961474 706.185117766493 706.189515554657 499.9665 478.511 502.301 32 23 97338 1363.15673828125 6119.97299999999 7827.05131578947 2049.03422222223 1251.77312215169 999.873542336857 73496.939 41114.06915 38342.3106500002 61397.1967090909 38732.9826315789 39268.4368421053 53885.5168333333 59959.9752631579 3511.46386666667 5256.43547368422 4543.70443749998 1854.93346153845 2415.90453333333 7265.56341176469 362165.486842105 118289.778947369 202180.617 102609.791052632 302752.812306122 490246.283633802 [1452][M]+ 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M707T374_1 16.3442903617573 0.000965157339394582 0.00216450216450216 0.00322184975561105 0.00565386624040257 1 1 1 1.526158975859 Sc:Vv 0.213862518804334 0.0261904966890405 up 14504 M707T374_1 707.184474572451 707.182667780725 707.188568580542 373.603 371.469 380.695 13 13 33550 4934.24172363281 4544.55873524059 7093.72207919034 2545.28214055842 2567.65020197088 4316.58906300863 20555.6948999999 30281.0094545456 33736.7295000001 40894.0099999999 35834.1299999999 26482.0499999998 31733.6699999999 37654.865 3078.35446675618 4181.33022562663 5497.93627319336 4826.57196599787 2608.77648671468 6044.34286221591 40530.0981428572 14680.5241149902 128701.566666666 213921.324913043 142561.481666667 121194.955894737 [1451][M+2]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M707T41 26.2735285144455 1.76202059243768e-05 0.00216450216450216 0.000180139792219911 0.00565386624040257 1 1 1 1.73360444131306 Sc:Vv 0.11681075782575 0.0199477808382593 up 14506 M707T41 707.229745141858 707.226822155884 707.231226452346 40.9875 39.372 44.786 14 14 22359 635.968096869332 0 269.053562164307 322.51134185791 1002.5766923087 696.104367574056 20010.8878 17080.5725 16564.0906666667 17557.2895833333 17322.9145714286 21377.9774166667 18095.8261538461 13920.9033333333 608.886283874512 334.463641166687 1275.47417926788 466.682189941406 0 745.903568267822 35419.7454230769 22370.21275 11885.8659166667 41692.86 18395.7391304348 19566.5819444444 [1454][M]+ [M+Na]+ 684.239 10 2 20 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M707T465 4.28003014309893 0.000644781626091286 0.00216450216450216 0.00236748831291544 0.00565386624040257 1 1 1 1.02820704881912 Sc:Vv 0.327113507152773 0.255517352624755 up 14502 M707T465 707.18498392061 707.181434435419 707.186705647879 464.565 452.464 474.439 15 15 8372 2437.87861217152 9332.22315738076 9048.51937430246 8186.87399727958 5858.205 5407.74122314453 18121.3779999999 13817.856 16953.7134545454 17255.7614693878 6884.88799999999 10471.9273043478 12864.2251304348 7535.0905263158 2826.13374606046 2080.75235262784 2980.44828869048 3201.80564081101 1186.34500000001 5088.49085998535 52544.0928 30207.74 39862.3444776033 12555.594 20620.53 15305.86303125 157 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M707T500 40.1986767611289 1.47830693129667e-05 0.00216450216450216 0.000161079282588091 0.00565386624040257 1 1 1 1.95405555816472 Sc:Vv 0.234027104960356 0.21195708201315 up 14503 M707T500 707.184839318516 707.181324529879 707.189666953127 500.4445 487.314 517.567 24 20 56975 777.775744269876 4465.61995238094 4666.46615384614 1797.44784706517 1102.69753546464 568.719294230143 36914.3385882352 20919.29455 20641.2741500001 32092.3340625 21240.6289473684 22080.85 29397.5763157895 31533.5652631579 1936.90414285716 3454.92547058824 2141.1936 1296.02222595215 1293.9804909446 3953.94095238095 218496.34575 60019.4526315791 108021.18 54425.2357894737 160521.406 296677.927788461 [1452][M+1]+ 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M708T41 5.71955913675442 0.000971266824156422 0.00216450216450216 0.00323764787400257 0.00565386624040257 1 1 1 1.10322488058905 Sc:Vv 0.0894343661128788 0.0744333239860638 up 14510 M708T41 708.231768151107 708.229389018884 708.235733576297 40.797 39.182 44.786 14 14 7232 596.640784263611 0 0 408.927133413462 461.183715820312 0 7616.94506666667 7130.25927272727 7928.2269 6906.72333333333 5841.03 6813.3 6823.10416666667 7403.44 369.823118591309 0 195.879689436692 66.6253307887486 0 0 13759.2752307692 9634.40892857143 4499.90923076923 14258.93 8217.75436363637 10446.9341666667 [1454][M+1]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M708T500 20.1288031804468 5.85109058182261e-05 0.00216450216450216 0.0004056234228704 0.00565386624040257 1 1 1 1.66854980166912 Sc:Vv 0.252744622572286 0.203028502138318 up 14508 M708T500 708.18686022475 708.185532566344 708.190573842285 500.2475 487.085 502.207 20 17 10594 230.66890171596 748.541015625 1309.57522942038 561.453563690186 231.193037923177 0 9752.34449999996 4824.613 6865.98541176471 5871.55950000001 6054.95263157893 5624.05022222223 8299.41363829788 9017.85519999999 647.313354492188 1071.3356 815.286750000001 254.04613494873 73.6088802939967 1265.3038 46439.0875 21159.1438709677 20452.28 12240.6063157895 30690.7428571429 40213.9466666666 [1452][M+2]+ 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M709T240 12.4767383770583 3.75556175612004e-05 0.00216450216450216 0.000303882584767401 0.00565386624040257 1 1 1 1.44540221713868 Sc:Vv 0.138109774814948 0.129087719556107 up 14520 M709T240 709.330760236169 709.329718751956 709.333447568464 239.7635 237.926 242.809 14 14 7177 655.233369827271 1055.2546105957 1189.29170417786 1359.49717712402 1766.47197614397 1977.28881968623 8144.9072 8283.42247058823 10530.9650285714 7187.67157894736 7893.18750000001 8571.90285714286 6887.24399999999 7584.20333333333 783.944046020508 991.930969931863 2169.14936587685 1521.11844744001 297.132551713423 627.634356954823 36639.4543333334 41796.954 8880.36906976744 8752.57119230769 11509.302 19099.5295833333 124 1 37 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M709T251 6.21974543017209 2.12565518873529e-05 0.00216450216450216 0.000202851688749681 0.00565386624040257 1 1 1 1.25156942068888 Sc:Vv 0.298330284071006 0.258602608899353 up 14518 M709T251 709.264912351118 709.260069959924 709.268787067379 250.7325 243.824 263.581 18 15 6151 2006.9792578125 2732.63556505286 5167.62817382812 2845.55005413553 4076.04172479539 5199.39327857608 9660.95515384616 15427.202 18317.3495294117 9115.20338095239 10424.9983809524 10224.023 11651.53 8014.99166666666 3437.55995244565 3575.40015084403 6637.72763352167 1155.20873684211 1654.67213221959 1371.9960990574 15453.27 17548.5631578948 29419.6618181818 45299.4324324325 18978.94215 21493.71 [1456][M]+ 68 1 165 TRUE FALSE 0 0 1 0 - - - - - - 1 (+)-secoisolariciresinol diglucoside CPD-16684 2 Jasplakinolide;4'-Cinnamoylmussatioside C16883;C10439
M709T314 4.21788854864333 5.20429973651557e-06 0.00216450216450216 8.25734844834191e-05 0.00565386624040257 1 1 1 1.20312811779297 Sc:Vv 0.199375435133418 0.159853091863157 up 14517 M709T314 709.264263509379 709.258104019867 709.267152311891 313.753 311.816 317.397 16 16 11721 3240.9271561472 1892.14288888888 5478.90302590763 3660.89690093994 3475.39501105415 3831.90175374349 5905.34388888889 10109.42625 10516.2454193549 9353.61441361277 10700.6578947368 10416.8673684211 11627.357 11977.02 5365.87921428573 5512.72139378598 20405.8488888889 3572.423 3331.26961263021 6690.68006816663 37891.635796441 20353.5687692307 22694.2211764706 18213.0199999999 26221.3545789474 19443.5242105263 [1455][M+2]+ 36 3 63 FALSE TRUE 0 0 1 0 - - - - - - 1 (+)-secoisolariciresinol diglucoside CPD-16684 2 Jasplakinolide;4'-Cinnamoylmussatioside C16883;C10439
M709T41 15.1711468144737 0.000217037137696409 0.00216450216450216 0.00104406940584971 0.00565386624040257 1 1 1 1.36247712962677 Sc:Vv 0.0766152932324263 0.0129076715074418 up 14516 M709T41 709.243713070866 709.236679766951 709.247907206749 41.3185 39.372 44.106 14 14 27945 2253.47145638099 700.817954063416 1155.69667282105 852.666515895299 592.785587310791 961.307927267892 15852.3554615385 14290.3066 14444.995 16964.5892307692 15481.8636666667 15913.2180769231 17502.9633513514 14586.3912 1722.12455480239 566.660209401449 1332.62404687064 293.586983235677 283.66618674142 1958.60876083374 68587.4236666667 35561.0396428572 5219.70384615385 15648.0548387097 10580.49 15504.1051578947 [1454][M+2]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M709T42_1 58.5971398981302 0.000107543588520423 0.00216450216450216 0.000622728471583546 0.00565386624040257 1 1 1 1.7715240856745 Sc:Vv 0.487246062100897 3.01352032718897e-08 up 14514 M709T42_1 709.187307217493 709.184330083163 709.193025258935 41.747 39.902 45.516 14 14 34055 984.407878058297 270.115350995745 508.835093259811 853.669074503581 655.844071451823 472.310066223145 1998.7148 15466.464 19759.1424666667 15717.0714285714 16397.262 19583.85 12381.8517647059 29549.1509333333 1153.84749857585 208.73460817337 788.747241973877 205.996435403824 128.670408121745 1271.44060516357 10174.9243076923 54055.8576 6738.60933333333 117243.06 24504.9973333333 28199.4415 [M+K]+ 670.223 77 3 166 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M709T42_2 6.08867713360648 0.00308812810684665 0.00216450216450216 0.00800421564201853 0.00565386624040257 1 1 1 1.20519363621695 Sc:Vv 0.35873737164206 1.7768206903267e-07 up 14521 M709T42_2 709.354319032836 709.348264962072 709.362195458152 41.571 40.215 46.916 14 14 5787 2367.03129196167 1504.42275134 1796.58970483144 2058.4664480036 2067.21078713735 2126.34883371989 1288.97727272727 5048.568 5314.85333333333 4459.19717647059 6173.15785714285 4817.82473333334 3272.44666666667 5925.13 777.6475 2855.11953852727 2360.39924504207 1960.86354827881 2105.35 2313.47949072031 2328.88419430073 3748.62684615385 4751.39345454545 26230.77625 7344.45972188314 8641.47686956521 [M+K]+ 670.383 [M+Na]+ 686.355 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M70T266 0.0281020465058037 6.7637934829928e-07 0.00216450216450216 2.14344797788535e-05 0.00565386624040257 1 1 1 2.03189243503477 Sc:Vv 0.448598979337468 9.87444684020975e-08 down 12 M70T266 70.0644704198286 70.0640955955577 70.0651196986069 265.994 263.174 280.84 29 22 52490 158231.546 46565.1702352942 113786.127 97088.9228750003 72269.0294117647 80225.3514642856 23144.0198888889 63669.887755102 67420.6679259259 44912.0031428571 28025.3071304348 24890.6086875 28169.1165710449 32025.4895789473 36466.6905 32636.963111111 138684.264888889 33369.0666666666 18360.7985 76203.3970588237 9082.20380952381 7592.69011764705 5372.22796309622 2920.27471428572 5047.56043548584 2116.64039357503 32 9 36 FALSE TRUE 0 0 1 0 - - - - - - 1 2-methylpropanenitrile CPD-4864 2 Isobutyronitrile;1-Pyrroline C02420;C15668
M70T294 0.04305542200091 6.1964105250551e-08 0.00216450216450216 5.1802974116933e-06 0.00565386624040257 1 1 1 1.76911726221601 Sc:Vv 0.215732407865441 0.13979898749698 down 13 M70T294 70.0644694006446 70.06412935896 70.0647997090516 294.103 292.189 295.721 19 19 19086 187912.221333333 129795.927083333 74960.6075363159 139068.738181818 100184.392636364 95531.4627272727 74541.3122999999 58155.2384 74229.4750400001 107002.700526316 83828.2179999998 62600.8432 68762.1245 90811.6239230768 114692.31725 69501.5026086957 230661.808125 95897.3133913043 86198.3193076923 134166.1624 8763.18564331055 9822.19125 3597.6757612962 6915.20854441325 7937.81337561974 4678.81909297063 86 10 26 FALSE FALSE 0 0 1 0 - - - - - - 1 2-methylpropanenitrile CPD-4864 2 Isobutyronitrile;1-Pyrroline C02420;C15668
M70T322 0.157652390724826 0.000139262138485296 0.00216450216450216 0.000756610426142154 0.00565386624040257 1 1 1 1.20593380890679 Sc:Vv 0.124633937266649 4.06284422044641e-08 down 11 M70T322 70.0646312867768 70.064161143977 70.065004024249 321.62 306.953 325.175 28 26 53390 113667.582 128031.808210526 50763.3515789473 141641.51625 122875.466666667 182620.670210526 112108.075947368 149149.775173913 155726.554105263 142771.407777778 154561.694105263 142709.320421053 124995.920578948 155719.723 135582.920736842 203433.942173913 199048.106105264 172453.8085 231248.8035 216276.919135135 21897.5640000001 27426.81375 7045.79191666667 41529.5979999999 11831.1211764706 18822.0245625 [1][M]+ 25 4 36 FALSE FALSE 0 0 1 0 - - - - - - 1 2-methylpropanenitrile CPD-4864 2 Isobutyronitrile;1-Pyrroline C02420;C15668
M710T240 5.33029474743838 0.00292047781612469 0.00216450216450216 0.00765234180614619 0.00565386624040257 1 1 1 1.03318116693715 Sc:Vv 0.20806831606312 5.32017679239865e-08 up 14524 M710T240 710.335453394583 710.332069335833 710.336958537283 240.021 237.926 243.049 14 14 4687 1279.29138183594 1090.89800403736 2442.25536639874 971.369734022352 1871.52530924479 1348.92939025879 3351.75 4194.46275675676 4572.81471428571 5474.47037037037 5584.81376119403 3517.37886842105 3850.39130434783 5152.18772727273 1087.93059412638 1169.50022061666 1642.62970664284 462.99118373705 182.352128402047 596.028694739708 16687.4345454545 22352.0383636364 3411.41349999999 4236.12221052632 6714.22325000001 8642.4943125 [M+H]+ 709.32 65 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M712T316 0.275478129942302 0.000140751974965865 0.00216450216450216 0.000761537491796447 0.00565386624040257 1 1 1 1.1661089504065 Sc:Vv 0.259365684233252 0.0148664848406627 down 14530 M712T316 712.199346989915 712.190940376924 712.203760461452 316.1055 301.793 319.476 20 20 8789 18371.7575 34726.8285000001 30350.9232 17031.12004 27209.5073333333 29738.2364 27599.1548400001 22107.5041132075 19189.9669565217 12467.9750384616 13146.1428571429 18895.3802222222 18195.63725 24364.4631427267 11378.6034482759 10055.02425 17493.480952381 11324.28 9126.64305882355 19367.9176086957 16645.1648334006 14304.3602878736 10858.9552174444 6647.27384615384 8890.64562479655 12365.6892776489 [M+CH3CN+H]+ 670.162 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M712T457 5.36000630098642 0.00153878046979134 0.00432900432900433 0.0046162300452648 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.28178633778854 Sc:Vv 0.278174929006208 0.24672344821006 up 14531 M712T457 712.262252392961 712.257674660868 712.265868088353 456.963 451.7 462.299 21 21 2648 666.08285714286 2431.62133333334 7097.29399999998 973.001499999998 1274.61380310059 1372.65267944336 11491.1805263158 9860.906 9403.4139047619 9153.56190476192 9077.38678571429 7678.84545454545 8997.35963636363 3023.50370279948 2841.42909090909 1085.17851426866 3743.5625 2282.28229411764 1454.625 1758.20799999999 3695.94999999998 6862.63599999999 15437.7293103448 5540.78744506836 11998.2461111111 11041.4905263157 [M+Na]+ 689.273 80 1 173 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M713T348 21.8235957938243 9.1114677531344e-05 0.00216450216450216 0.000553609955419127 0.00565386624040257 1 1 1 1.54807905901416 Sc:Vv 0.430118555561289 0.19985568737656 up 14533 M713T348 713.035713534354 713.030335139688 713.044486198581 347.506 345.106 357.745 15 15 3417 696.214233398438 234.383846507353 50.6858367919922 371.356506347656 86.8809051513672 277.958005905151 3434.87072727274 7109.36571428572 4868.65049999999 7342.42235294115 5889.28384615385 10453.3929411765 12307.5529411764 12041.2755555556 217.738170623779 547.867272727269 43.3948651482077 196.668090820312 180.899502024931 144.69267542222 9339.87375000002 7360.28789473685 11279.6684210526 6732.98754545454 15822.8883 19394.32675 119 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M713T36 3.94815217445617 0.0027902179759986 0.00432900432900433 0.00737181859411586 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.13167147565711 Sc:Vv 0.118508828731367 0.082720080506849 up 14532 M713T36 712.518904157293 712.513796417499 712.52339036181 35.792 34.074 39.64 26 26 18251 1067.36666666667 8303.11153846154 2232.17814285714 4236.96 3104.8868 4565.76 4784.473 4246.62333333333 4468.5872 3626.35 4212.33375 4783.70625 4544.37375 5284.2425 17566.0711111111 9726.6 10445.7344444444 11719.97 12060.468 3426.80571428572 13949.6657142857 22185.3342857143 33894.1690909091 23953.1220833333 24287.3925 23297.05 [1459][M]+ [M+Na]+ 689.53 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M713T455 9.09361323009323 0.000404549458839735 0.00216450216450216 0.00165065897663055 0.00565386624040257 1 1 1 1.38719668642971 Sc:Vv 0.212847812475179 2.46501748051143e-08 up 14537 M713T455 713.270018015535 713.262472925707 713.27591576844 455.3335 450.59 460.074 18 18 9308 1231.71161247702 2496.8475 2354.27 1562.04130284926 848.991414388021 1595.56106387868 7504.147 8112.267 8166.70761904761 7467.33874999999 9630.68326315788 7331.58307317073 4788.12906666668 9958.81066666668 1606.19276258681 1243.50439114041 1315.73 941.134545454546 675.309222222224 1192.57632785373 11091.6771428571 22212.496923077 9737.15235849056 3032.79169718424 6040.93965 12751.8 156 2 191 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M714T312 0.229929518625622 4.00387973754326e-06 0.00216450216450216 6.97028066958506e-05 0.00565386624040257 1 1 1 1.2446165167373 Sc:Vv 0.192140200052931 0.0525174923098016 down 14543 M714T312 714.207934114203 714.200716602878 714.211580194465 311.633 303.382 317.315 19 18 4784 19941.24 14059.88415 22052.7184705882 12272.1081428571 15096.1092 12262.6441666667 8270.06470588238 9858.38098144531 11361.9879230769 9896.73834228516 6728.10047619048 6878.80000000001 9800.1814365387 10608.3011666667 4202.268 7189.89279999998 7300.83200000002 5091.85987500002 5175.63274999999 6342.1634117647 13038.9745 7811.51676750183 7213.95867919922 9814.82607421875 4779.18749999999 9261.6159286499 [M+Na]+ 691.22 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M714T36 5.02257535442371 0.00247205323935339 0.00432900432900433 0.00673399674121358 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.26222556772381 Sc:Vv 0.260105334486894 0.255344471374841 up 14541 M714T36 713.522607900309 713.517761735141 713.52503669666 35.803 34.074 39.64 22 22 7177 1007.07554626465 3798 295.810886928013 1359.42 856.786000000001 1754.256 2366.10925 2461.43083333333 1804.621 1321.72828674316 1390.02666666667 1641.4632 2758.10185714286 1823.70996202741 8617.7 3914.63777777778 4605.25 6834.89285714286 6547.65138461538 1114.1 6624.97977777778 11243.5316 15377.9615555555 10955.679 10480.5885714286 12036.2346 [1459][M+1]+ 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M715T242_1 8.36115928402429 0.0191951487717924 0.00216450216450216 0.0359759866268074 0.00565386624040257 1 1 1 1.06829775856379 Sc:Vv 0.354352180194544 1.65066165806634e-08 up 14553 M715T242_1 715.292952293414 715.290318436701 715.294259891886 242.024 240.924 248.316 13 13 30068 4430.7714544443 8815.9912109375 8496.26655517578 6281.33165217392 4849.35771112857 4591.2663813052 14561.84344 31345.8088518518 37229.83 34741.43056 37692.6 27844.9645217391 25963.1434285714 52758.0699130434 12937.4752050781 4235.11181640625 11874.1356811523 2373.45496715199 12830.541265073 5471.30754516602 10870.5035294118 42827.8108695652 12197.5868125329 240271.838086956 18204.6717647059 90161.8909090908 [1460][M]+ [M+K]+ 676.329 65 5 126 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Urdamycin C12414
M715T35 7.51658349861306 0.000456044063866237 0.00216450216450216 0.00180955452543886 0.00565386624040257 1 1 1 1.41284553088916 Sc:Vv 0.211646348064236 0.213016209850197 up 14546 M715T35 714.534015989248 714.526335811706 714.536664352279 35.2 33.572 39.64 19 19 15037 583.472008841378 3900.60423076923 481.790667533875 1580.29421520233 1402.61135101318 1742.02 2369.5488 1529.50531641642 3039.69714285714 2018.91 2227.67333333333 2416.75363636364 1801.9252 2400.08833333333 10003.92 4861.88033333333 4695.6 7957.775 6919.9933 1116.68112230301 7004.32542857143 16822.8007707596 25789.7475 17398.956 16020.8171428572 17209.1623076923 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M715T386 3.91869282186898 0.000227894743816587 0.00216450216450216 0.00107995102904136 0.00565386624040257 1 1 1 1.03597065602907 Sc:Vv 0.181913327284796 0.180597421886358 up 14552 M715T386 715.290604455624 715.287499036281 715.293116574999 386.184 382.279 387.879 13 13 2734 1103.07257652283 2001.70575310202 1430.9858601888 2983.99555879481 999.767578125 1114.42357500862 5161.37890909089 3869.72999999999 5568.41295238094 7211.46529411763 4704.50357142857 5392.55040983607 5575.04615384616 5274.46736842104 1300.22809410095 1185.66098920037 1380.27504730225 412.184044333065 852.741231282552 1859.08483168658 10824.57 10716.5755517241 5200.23448486328 12900.5283333333 4799.23714285715 8023.29325000001 57 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Urdamycin C12414
M715T477 31.3714279906567 4.45205757769077e-06 0.00216450216450216 7.48824620041636e-05 0.00565386624040257 1 1 1 1.70112192995834 Sc:Vv 0.621695235507357 2.44748735593984e-09 up 14547 M715T477 714.952017925496 714.947920716958 714.954812624276 476.851 474.206 489.451 15 14 4684 2000.24432712131 515.827026367188 406.29020690918 530.504683645148 200.993144315832 556.59235297309 4055.88456 6452.12639999997 10257.03 10918.23075 10887.1007826087 14807.0345555556 21081.6654545454 1532.05 1230.52581787109 346.318707917866 629.394416360294 706.708526611328 356.442538612767 609.615394993832 34739.50892 36300.5346666666 7869.79394444444 8912.09025000002 4783.77368421052 14411.4218518519 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M715T486 5.53014614610196 0.00018952651645376 0.00216450216450216 0.000940592340205511 0.00565386624040257 1 1 1 1.14015384871447 Sc:Vv 0.260202834806457 0.263604900934553 up 14550 M715T486 715.166573481255 715.161258047226 715.16951517778 486.493 482.357 489.355 14 14 3235 503.286865234375 1001.59423319499 1355.43935922476 381.285355788011 1074.97798978365 698.130502554087 5784.73615384613 2840.87754545455 3096.45599999999 3014.64473724365 3434.78199999999 4035.7505 4857.04800000001 3293.41231343283 849.438181818175 852.244602748326 726.299858093262 612.951986459585 168.016034807478 622.570534842355 7950.05375 13641.487 3312.37720000001 3342.29999999999 4294.07999999999 6948.30489473682 [M+K]+ 676.204 132 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M716T243_1 9.60865630462583 0.00255666781609229 0.00216450216450216 0.00690212250603836 0.00565386624040257 1 1 1 1.29618345101366 Sc:Vv 0.361394616714882 0.104098498308265 up 14562 M716T243_1 716.294336228828 716.292044207455 716.298672803602 242.684 240.211 255.36 13 13 11250 1695.62436421712 3033.75821509728 3657.38685119629 2625.10499999999 2262.27945073446 1757.38396072388 6020.92720833334 13074.4486956522 13845.8354782609 16299.5865 16255.4 12844.3416818182 9981.31666666666 22129.5265 3389.7214679718 3275.41705587636 1834.96153846155 1014.48326943137 3700.72650942595 2250.36608947754 13880.4834777832 19531.92 6223.84724778395 86284.8455000001 8839.41354545454 35199.7752857143 [1460][M+1]+ 65 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M716T36 5.68352807378266 0.000209624447163217 0.00432900432900433 0.00101547368162256 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.2566338163714 Sc:Vv 0.171740648622379 0.143384695300864 up 14559 M716T36 715.536449275092 715.527592558597 715.540694418036 35.924 34.088 38.93 13 13 5810 372.594098772321 1792.896 445.816016060965 736.03254699707 672.698450088501 871.332 1607.40133333333 1180.72856140137 1213.23072687785 922.749428340367 1025.34115764073 1032.04573059082 1368.19862583705 1256.70545454545 4287.27272727273 2181.757 2553.87 4018.08923076923 3494.05636363636 444.072260175433 3076.704 8687.36833333334 10464.978 6975.31527272727 6615.84400000001 6834.92956924438 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M716T477_1 31.324617070044 2.29092854507203e-07 0.00216450216450216 1.07737787617648e-05 0.00565386624040257 1 1 1 1.66001693741591 Sc:Vv 0.617352260386485 1.11075792645785e-08 up 14561 M716T477_1 715.950641485552 715.946681370717 715.953830990823 476.724 473.575 488.045 15 14 4510 375.208831787109 623.348609924316 225.051196289062 249.167338978161 369.251211065995 524.259535217285 3932.01816666667 4903.63240740741 7729.15833333332 8749.52563636364 7452.22736842106 13076.1836111111 16516.2233333333 1482.624 570.419807434082 252.236028497869 255.10843698602 380.597617013114 415.112008231027 480.862526633523 29261.8025 29108.4477727273 7008.40210526316 8629.37081818182 4174.4805882353 9444.14428571428 [1462][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M716T477_2 35.8227979646482 2.05152927448025e-07 0.00216450216450216 1.02202668135866e-05 0.00565386624040257 1 1 1 1.63652141605941 Sc:Vv 0.613140262157862 5.62251470613405e-09 up 14565 M716T477_2 716.451086600715 716.448165471566 716.452313699583 477.363 474.856 478.975 13 13 2762 186.950670744243 150.126766807155 159.778802168997 378.88102722168 490.105007595486 369.044085050884 3008.05088235294 4076.4909090909 4523.75583333334 5293.05789473684 5993.70176470588 9172.93909090909 12018.5001818182 1233.41716308594 295.491071199116 101.992004394531 290.749816894531 169.836776733398 22.2230453491211 553.890573120117 17626.8997666667 19883.1887142857 4629.86057142858 5400.90707692309 3015.17684210527 6538.68047058824 [1462][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M717T333_2 7.23426063854191 0.00037080704908849 0.00216450216450216 0.00155255643736944 0.00565386624040257 1 1 1 1.34258940895262 Sc:Vv 0.177340478794636 1.46306912143699e-08 up 14568 M717T333_2 717.070411323904 717.068365592855 717.07576319977 333.3585 328.236 336.607 22 22 7876 2921.32833333333 2974.83461538462 5883.7894117647 839.067794073196 1237.19720137747 4693.665 17098.212761194 10726.9927777778 10467.405 11974.5305263158 12297.85375 12599.1763157895 11110.2603636364 9407.52769444444 3361.25661111112 1712.58125 5746.40511627907 1599.61592102051 623.036051432292 2956.76941176471 20221.4877368421 29801.1299444445 20951.2035454546 8510.43818181818 35429.41 27619.8712777777 [1464][M]+ [M+CH3COO+2H]+ 656.042 78 4 60 TRUE FALSE 0 0 1 0 - - - - - - 1 selenodiglutathione CPD-13908 0 - -
M717T424 5.36885494071605 0.00122215717901542 0.00216450216450216 0.00387301939452406 0.00565386624040257 1 1 1 1.13507797141342 Sc:Vv 0.0790991992063952 0.0174164980889723 up 14569 M717T424 717.18222293616 717.178889736292 717.185429606679 423.608 420.114 434.058 22 21 16404 25987.9295454545 9859.40869565219 13415.4114285714 3847.54319624467 4491.0476923077 15233.2483157895 29286.3883636363 29553.416 32818.9193181818 33916.9940000001 34168.2727272727 31933.1434782608 32559.6534090908 34220.8706538461 5621.54434867527 3536.40346165707 3248.66000000001 7616.81885714288 663.581745976987 3113.71210549094 88716.4345454544 94605.5845454546 56440.111 83257.8272727273 88851.0302439024 99176.5285714286 20 9 48 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M718T334 6.44702357025434 0.000516843126615518 0.00216450216450216 0.00199361044606911 0.00565386624040257 1 1 1 1.18347570349227 Sc:Vv 0.0798914928224514 4.8750078935278e-09 up 14576 M718T334 718.073916905714 718.065771701918 718.074949366477 333.72 329.472 336.876 14 14 3030 756.364457350511 410.496685321514 1677.3575 228.544097900391 553.129155085637 1438.02677095853 3861.06092307693 4186.9786 4163.196375 4373.90491304348 4079.46874999999 3826.51000000001 4156.70400000001 3265.94107491629 1178.93915264423 433.474233774038 782.666832557091 282.320744441106 66.4851872370793 960.930872990535 6299.56991666665 8349.25761111112 6573.61557142858 2235.2 10679.9463157895 8913.66213636363 [1464][M+1]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M719T261 7.42788620466496 0.000829154654288773 0.00216450216450216 0.00287562574350239 0.00565386624040257 1 1 1 1.15782699189053 Sc:Vv 0.266608094917586 2.19387326898185e-08 up 14587 M719T261 719.343706968835 719.338743326007 719.35035718284 260.761 228.358 263.267 21 17 11885 5383.00399999999 2151.29963636364 4720.29429117839 4170.032 3545.17925347222 3758.33000901166 11023.0405555556 14024.1865263158 17120.7095652174 15396.8633333333 17631.9211764706 24961.3334375 13450.32 14554.9705263158 3783.73662366365 4117.88270399306 1530.11111111111 2910.57891082764 1890.54310286672 992.991999999995 12049.0769230769 13223.01 11812.92 57642.4695000001 8372.53500044973 14718.0913765647 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M719T332 20.1169506078634 0.01532217273463 0.025974025974026 0.0296775592818855 0.0457561617285921 0.888888888888889 0.666666666666667 1 1.10720378844355 Sc:Vv 0.0635511848508044 0.0226054007336908 up 14586 M719T332 719.214522182418 719.212232873987 719.217364300582 331.849 315.56 334.987 13 13 30532 2084.54399999998 0 1507.80538068499 977.191853841146 730.813980102539 338.38437906901 17291.4765306122 17916.3968235293 19855.884375 18582.1275 18242.0178571428 19082.0896470588 20001.0019999999 18939.3682352941 88.8090229034424 666.721509933472 628.212871551514 55.8898735046387 67.0581207275391 244.740875244141 107487.49 62009.5629999998 1558.50759887695 45206.8651666665 2528.23238597197 31510.591736842 178 7 247 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M71T259 0.138600162985047 0.00032985801694801 0.00216450216450216 0.00142025565707616 0.00565386624040257 1 1 1 1.41653329981701 Sc:Vv 0.266814293122783 1.73911075488076e-07 down 16 M71T259 71.0120835298991 71.0103139598171 71.0138582341816 259.1385 248.528 272.411 22 19 3332 11969.0838636364 33909.78496 21539.1528 29859.0227894737 20042.98992 11390.0745555555 19705.54688 12305.566 17739.6555555555 21077.23525 13470.3727272728 8356.04000000001 16848.7019805908 18094.3285076435 7288.98285714286 18862.2661046567 32431.6012307692 21599.3971915867 17204.1820322581 28443.9854166667 20551.8847837838 13504.5770122822 9945.67524719238 7314.78000000002 9447.99500000001 2349.78181818182 [M+H-2H2O]+ 106.022 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M71T322 0.142303160816987 1.1412509125607e-05 0.00216450216450216 0.000135944143657306 0.00565386624040257 1 1 1 1.29301440665158 Sc:Vv 0.232990294712961 0.165205136422793 down 20 M71T322 71.0676615041443 71.0672673957834 71.0686618299606 321.745 320.407 324.103 15 15 3707 5186.36231407752 6761.13900991587 3167.47546621469 5431.93270438058 6311.75399999996 4955.04545454545 5854.8256875 5165.56542857145 10242.8610227273 7878.35653451773 7090.21416666667 5938.21680000001 7088.50983333332 7788.12756250001 5870.51849999999 8141.83999999999 9613.66599999998 9646.55999999998 10862.1402352941 8069.97333333332 1093.18281672551 2114.49903048002 660.017324594351 1382.9599233774 869.323758806501 627.621459960938 [1][M+1]+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M721T310 5.51245148131521 8.02380821809696e-05 0.00216450216450216 0.000502426695421783 0.00565386624040257 1 1 1 1.18787165512603 Sc:Vv 0.202599860673996 0.195697311941274 up 14590 M721T310 721.239439754977 721.227642580722 721.241967785475 309.831 307.83 320.935 13 13 20205 5423.80294189453 5447.72052612305 3400.0026 6999.99508666992 3996.89538574219 5489.30423583984 15565.46 14418.4511166527 22968.7647368421 24329.156125 23595.2184 18607.46325 22516.0908636363 23173.9536 5971.69127775493 5292.18953343442 5497.60999298096 2711.20656866776 2281.98568047418 6970.6922744751 47158.527 41948.673 19580.3248484848 85675.4082105261 25884.500175 41325.9068750001 [M+Na]+ 698.25 105 2 182 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M721T368 22.1418470329329 0.00230850418627459 0.00216450216450216 0.00638013251481671 0.00565386624040257 1 1 1 1.39497409029941 Sc:Vv 0.157357992889872 6.3900439625901e-09 up 14589 M721T368 721.228643269594 721.221084621592 721.231665364074 367.6835 354.841 370.954 18 16 39195 2175.64615384615 1956.6711111111 2454.62004699707 1967.99773406982 1730.90424868935 1246.44545121626 45905.4737755101 53637.088 45054.1896666667 39288.3090526316 40497.48 47792.5921052631 38543.1633333333 57951.0749999999 2336.55357692553 1216.10521930197 2195.46190534319 1821.91360328311 1452.45176835494 2419.16368343956 133402.310222223 89561.5357894737 8164.82999999996 29777.9385882353 8296.03333333333 49765.1366666666 3 4 32 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M721T403 7.64458176738661 0.000168516187175857 0.00216450216450216 0.000866307307663556 0.00565386624040257 1 1 1 1.38388109123245 Sc:Vv 0.18364664813518 0.0754465302355194 up 14588 M721T403 721.19295865932 721.187093539697 721.195320734579 402.6365 399.099 403.543 14 14 5745 819.664820861816 4690.94244384766 1985.17543829055 1409.24219360352 1201.21678161621 1513.8244367327 6262.93937499999 6120.19733333331 7443.41333333334 9194.79128571428 7938.48868421054 9500.16000000001 7928.6405 6040.51034482759 1793.47698102679 561.008949279785 1749.82446289062 635.456019810268 1146.30996981534 1789.97987583705 18323.3583333333 12245.0243478261 24165.1242857144 11606.8104 10844.1760232558 15243.6844444444 98 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M722T451 3.50410341174117 0.00101960105818867 0.00216450216450216 0.00335876986302163 0.00565386624040257 1 1 1 1.04350426862368 Sc:Vv 0.24451996946875 1.14403037144247e-08 up 14598 M722T451 722.26929623411 722.264540289361 722.276558193532 450.703 437.826 452.119 13 13 1393 1623.90074666341 806.231250000003 1249.39948163714 1753.99477132161 889.972534179688 630.116666666661 3824.97899999999 2330.30600000002 2333.1241607666 2494.95750000001 2747.22222222222 2577.45091130183 1770.05587064303 3486.71011764706 1155.96099344889 1199.73401433771 929.021049499512 464.400000000001 443.880767822266 1108.66507212321 3692.27624999998 5206.65599999999 2485.45337931315 7083.09840000001 2267.51249999999 3159.27710526316 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M722T630 0.203837888302586 0.000240848650343287 0.00216450216450216 0.0011250129448097 0.00565386624040257 1 1 1 1.28313389554515 Sc:Vv 0.732559617197538 2.07527600334391e-08 down 14596 M722T630 721.505134605655 721.503030159723 721.508772245831 629.956 613.238 643.016 35 14 251 709.571368421056 756.58440519634 847.118574354384 919.589714285712 792.498683384487 733.7783203125 2720.74404761905 1079.97376470589 685.325812499988 881.555709838867 726.236830767463 724.687717982701 3108.01595744682 741.20655373966 1365.79118181818 3255.86806818181 759.905666666664 708.090633138021 976.912499999995 2932.95275 844.38369140625 553.316400000004 609.47946666667 841.048817952474 764.655294117639 802.437060546875 235 20 21 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M723T161 7.94113145995914 0.000144370451793954 0.00216450216450216 0.00077646999164754 0.00565386624040257 1 1 1 1.33440096808322 Sc:Vv 0.20451915112202 0.085942338290559 up 14610 M723T161 723.259540536018 723.256145851639 723.265467661622 161.325 149.354 165.444 13 13 4468 1445.77814562567 1067.15492757161 628.229638461409 902.446468898228 347.481950431035 1967.6345 6654.27443478261 8313.22297435898 5960.50585714286 5900.80084848485 5920.82205882353 8248.37723144531 7684.49932595958 4187.05561111111 6052.30215384616 1059.86929539272 41847.45292 671.233447265625 808.946989059448 17522.2118513514 15482.2 9358.17453624584 8786.70989440918 7467.96050000001 6788.97648402623 10143.9636363636 33 1 14 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 1 Kansuinine C09122
M723T374 14.1629082084503 3.71283433915321e-05 0.00216450216450216 0.000301360170011434 0.00565386624040257 1 1 1 1.58670477121257 Sc:Vv 0.0991624591841401 0.0915616581920826 up 14603 M723T374 723.193030287589 723.190640099479 723.194928351545 373.5055 371.037 380.084 14 14 19480 3706.12677154541 2724.64610151811 4906.77017647879 1825.89845929827 3028.02243768601 3199.77932739258 29095.4473043479 23500.3275 24446.629 20270.244 22712.673 22005.7866666667 23640.7331304347 21200.96 3911.72744750977 2823.13865661621 5350.22246587844 5088.91083054315 2340.1370478091 7680.49133300781 39996.3208965517 21317.2586956522 39371.8786363637 134866.569346154 50964.382857143 50813.1659090909 [1467][M]+ [M+K]+ 684.228 3 5 101 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M723T41 35.7293891114325 8.39446536586652e-05 0.00216450216450216 0.000520536546975172 0.00565386624040257 1 1 1 1.87519275273141 Sc:Vv 0.451148472732604 8.17990528474692e-08 up 14604 M723T41 723.202754253352 723.20056799453 723.205209482458 40.9875 39.372 44.786 14 14 35656 492.945176805769 130.01923306783 0 382.489340645926 153.625720684345 235.289702279227 1653.0912 21122.1524761905 25041.83364 25162.3045384615 22705.9166666667 23051.4423846154 17818.3030769231 35225.9 571.19972857307 209.561683109828 551.506956372942 527.551482881819 321.218948364258 101.933241707938 12182.6352857143 46560.8838709677 20191.6869473684 83997.8307692307 51940.1752631579 52776.5180555555 [1468][M]+ [M+K]+ 684.239 10 3 58 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M723T99 163.916549735973 8.53830582726627e-06 0.00216450216450216 0.000112753335331714 0.00565386624040257 1 1 1 2.1211356245953 Sc:Vv 0.386781241080342 5.08135779959513e-08 up 14605 M723T99 723.20377934084 723.200844422296 723.205388460018 98.877 91.762 108.105 13 13 10255 721.925925321357 119.636242901837 159.790276318062 368.099945068359 193.844520180912 1232.98028119405 3235.09886363636 20610.6221538462 23162.4783108108 23747.5777777778 24545.7061971831 25291.245375 15887.1396 27281.6287027027 572.022764327678 158.352180175781 380.258700964586 271.78258895874 26.4816567557199 882.001040332722 5361.90529411765 61461.3291458333 41631.0785 117650.584883721 145235.168432432 73203.0166 88 7 134 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M724T36 7.26683280991484 0.00290973346706851 0.00432900432900433 0.00762588862512806 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.39991967938689 Sc:Vv 0.303564114876803 0.292774608407698 up 14612 M724T36 723.522770045238 723.516869337209 723.528252009841 36.13 33.557 38.93 13 13 7860 89.3548927307129 2214.716 684.769379933675 1172.34462483724 552.495820999146 953.977349758148 2131.84533333333 1879.01999664307 1171.95783333333 1672.48732248942 794.452002631293 1815.36444507946 976.077395968967 1484.984765625 5379.9709090909 2156.05 2613.7462916904 3944.82 4040.59764705882 514.347272727273 2859.25842857143 6884.976 12193.1085714286 8033.942 9418.55250000001 10378.6439166667 [M+CH3COO+2H]+ 662.497 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M724T374 10.9018189671863 3.40646917397432e-05 0.00216450216450216 0.000285662325808959 0.00565386624040257 1 1 1 1.56789561597671 Sc:Vv 0.163282123032766 0.0703778142323032 up 14614 M724T374 724.195614892113 724.192524766714 724.201183326991 373.525 371.037 379.484 14 14 5810 2690.14105902778 867.908858449836 2505.42959594727 633.276644897461 1210.546875 970.458843994141 10031.3834210526 10028.7294545455 8656.779 9710.73999999997 7568.33857142858 7110.216 6040.02399999998 8256.95839999999 1812.27784220378 1076.24337768555 2438.90460686935 3367.80226858039 1249.03364345006 3928.73371003803 12433.673372093 7112.14906666668 15599.57 43287.697962963 21622.1815333333 19376.28 [1467][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M724T41 25.3361031886012 0.000156757430018984 0.00216450216450216 0.000821092095836275 0.00565386624040257 1 1 1 1.69199658473771 Sc:Vv 0.464314858130275 1.5700180179819e-07 up 14615 M724T41 724.205968129613 724.203101355377 724.20885295733 40.777 39.372 44.786 13 13 13735 0 0 0 519.585486778846 172.606770833333 260.048499474159 911.795076923077 8766.792 10109.7795217391 8243.68417391304 12090.7675 10828.0933333333 6227.66666666667 14199.745 176.62691783905 224.355257474459 125.162740854117 448.812455586025 128.532721299392 142.0546875 5448.10274999999 19507.5387692308 7022.4 33933.6346153846 20365.8917647059 22078.8462631579 [1468][M+1]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M725T316 6.79839208017401 0.00189844884042872 0.00216450216450216 0.00546926317493763 0.00565386624040257 1 1 1 1.24630034711214 Sc:Vv 0.280389740338148 0.267087590894847 up 14621 M725T316 725.260998494114 725.255470306123 725.264152242041 315.955 311.224 318.238 15 15 19955 7586.02020263672 6375.89520408994 7172.80213928223 4315.48398243297 3465.54899669829 3859.47272560813 16666.2295714286 22796.2345263158 36680.6783214286 17300.6478947369 25823.0688888889 25455.6875714286 21792.9902105263 19443.2977894737 9572.19591122582 10842.6497560976 24476.1485 6798.65679016113 3747.04159240723 5913.24300000002 18818.6166071429 16049.2661830357 56806.969230769 17535.8699691772 73223.2355555557 65356.6666666667 36 2 64 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M725T476 10.0178739557541 0.00010682000355395 0.00216450216450216 0.000619981514666644 0.00565386624040257 1 1 1 1.22310920197497 Sc:Vv 0.68758512906079 0.05432093065105 up 14617 M725T476 724.938280982983 724.933756824227 724.944108630178 476.136 475.831 478.975 13 13 3747 903.320562744141 324.422286987305 234.525103759766 704.703643798828 1005.39412006579 2215.33250427246 3729.8607142857 6403.41592857145 8854.86050000001 7556.51100000003 8297.67459999999 11690.5663636364 21670.007173913 2037.62104143415 878.862390136719 311.303388323103 159.15726511102 406.187576293945 157.775120326451 624.32475062779 21080.9503783784 25234.698 6820.96440000001 5942.47317391305 4300.78636363636 7866.79363636365 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M725T477 42.6334910719324 3.9568868257849e-07 0.00216450216450216 1.50068123905655e-05 0.00565386624040257 1 1 1 1.73684672712854 Sc:Vv 0.68468277629982 2.61323983144344e-08 up 14625 M725T477 725.437969540822 725.433895769496 725.441096313091 477.131 474.206 494.38 15 14 3844 0 370.400101511102 251.481161499023 253.455171130952 172.273848684211 0 2021.115725 5946.71099999999 6344.89976470587 7677.23444444445 8607.54923076923 15162.24016 15686.4242857143 1206.235 548.5396484375 399.028608049665 126.708213404605 163.961937313988 202.221932547433 201.087134951637 23014.657 24339.5318571428 7984.1985 4375.77987096775 5692.94296296297 7725.85076470591 [1471][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M725T501 9.56804136084795 0.0022757213062668 0.00865800865800866 0.00631625481533965 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.3367466773349 Sc:Vv 0.337612296575514 0.064335279040279 up 14624 M725T501 725.278171155657 725.275906977375 725.282582324332 500.7355 497.244 502.207 16 16 6493 307.550463867187 414.736000000004 887.835791015625 232.58915571733 218.5693359375 60.426513671875 2454.03000000001 2850.74362500002 2645.93124999999 3089.83866666668 2453.34116666666 2323.58490000001 2768.77184615386 5220.51444444446 692.733272727277 407.382346413352 537.398999999999 120.816999955611 452.135185828576 1152.14253540039 12092.4984615385 1271.76253255208 3628.94 1589.485 7927.55284210526 14971.267 58 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Taccalonolide;Lacto-N-tetraose C08635;C06371
M726T477_1 51.7269664882445 6.18996960101926e-08 0.00216450216450216 5.1802974116933e-06 0.00565386624040257 1 1 1 1.77656316265679 Sc:Vv 0.680665750915717 0.0880668579919694 up 14627 M726T477_1 725.938348648398 725.936234273628 725.939631891695 476.867 474.206 480.526 14 14 5633 0 253.053999159071 237.10693359375 255.911459350586 200.652874416775 897.295030381944 3992.71764705882 5689.68463157895 12872.1461538462 11467.2405555556 11709.126 18786.3909473684 25408.6411 2152.12705882354 723.617110402961 241.33975982666 91.1150045955882 275.889851888021 240.582885742187 449.149859619141 38704.444 40145.8968888889 11293.1085 8874.98585714287 8756.38400000001 12386.6025294118 [1471][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M726T477_2 55.7407881977157 4.11145604595022e-07 0.00216450216450216 1.52969584595686e-05 0.00565386624040257 1 1 1 1.88373609184684 Sc:Vv 0.765364756745243 1.12419773739114e-08 up 14630 M726T477_2 726.437024659004 726.433607003753 726.440435089926 476.7375 474.206 478.82 14 14 5246 174.478191799588 111.448652479384 140.259017944336 665.336040296053 166.710032743566 168.704603407118 1081.61400000001 5157.58133333334 10522.3561304348 10067.4464117647 9382.68568421052 14756.6684705882 24233.5527272727 2426.21666666668 523.682895236545 483.727028294613 600.658145680147 154.882170024671 215.891484310752 521.142385382401 38351.5235000001 41042.2463793103 9761.75910000004 6857.67805000002 6610.36105263158 11737.0288 [1471][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M727T477_1 67.8572718438593 8.3049650267229e-08 0.00216450216450216 5.99251871925671e-06 0.00565386624040257 1 1 1 1.89175511080225 Sc:Vv 0.61009582688626 1.39718603202132e-08 up 14633 M727T477_1 726.937047575499 726.93346684917 726.939726350223 477.141 474.206 494.015 15 14 4617 178.388760375977 315.042669677734 168.675595238095 514.351733979725 332.83525390625 531.568603515625 6056.9722173913 8478.15379591838 8817.09317647061 11341.9930909091 12365.4803333333 17056.8368181818 23814.4781904761 1772.94315789474 884.80473836263 234.675845059482 221.2109375 282.945869445801 271.829424176897 343.778361927379 39315.843 40780.02096 11289.6136363636 9499.63788 6935.03999999998 14054.1885714286 [1471][M+3]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M727T477_2 44.7141390103489 3.07183448106391e-07 0.00216450216450216 1.24108446714324e-05 0.00565386624040257 1 1 1 1.77182564553594 Sc:Vv 0.697762298991762 5.43027524808406e-09 up 14637 M727T477_2 727.438060185264 727.431227840961 727.442614933777 476.5715 474.206 478.82 14 14 3990 0 235.243408203125 130.381622314453 129.790932103207 339.470026352826 0 2921.17466666667 4035.15175000001 5824.95035294119 6889.95611111111 7200.60944444446 15927.8311428572 14433.2885714285 2014.7844 323.754696316189 289.117054186369 332.920209099265 322.671187551398 97.4993800113076 0 26226.954 24952.2285 7225.20000000002 5885.93964999999 4630.87058823528 9864.87100000002 [1471][M+4]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M728T457 5.72305881909071 0.000687929162024852 0.00432900432900433 0.00249167688167782 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.1889690705381 Sc:Vv 0.183536644521124 0.0394145185418108 up 14640 M728T457 728.236686081268 728.230869033918 728.238666608106 456.746 447.045 461.659 25 22 5123 2156.34 5143.27692307693 8444.61693749998 2328.32057142857 1630.409 1936.77400377062 22638.6394615384 19789.2588888888 21939.4219999999 20036.88 19645.0760869565 24849.3367741935 21320.207 11716.25 3348.8 2351.43264431424 2832.36545454546 3403.15636363637 1825.66614285714 2730.03111339751 11282.4251785714 13239.5094736842 36156.55 27495.9449768066 14665.325 18946.1081333334 [1472][M]+ [M+K]+ 689.273 80 6 29 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M729T346 62.7295354971986 0.000305276202209269 0.00216450216450216 0.00133822979469589 0.00565386624040257 1 1 1 2.11684574759273 Sc:Vv 0.161092007739051 0.00161087587652406 up 14644 M729T346 729.018268487925 729.015003954758 729.020007815557 346.055 344.173 349.547 14 14 39226 667.830769856771 0 339.168273925781 940.8060353597 213.141007272821 115.293099297418 40490.7626999999 53673.7509 54405.8174210525 42510.1410000001 45923.6035555555 63987.9969999999 52237.9666666666 43428.9004210528 186.975762261285 672.03614976671 286.571780734592 643.658271789551 49.2653503417969 796.150472005208 141486.717380952 187802.561904762 65847.9023529412 224694.081785715 104519.732352941 120064.8375 [1473][M]+ [M+H]+ 728.008 4 8 66 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M729T39 6.60485978601357 5.71602193062493e-06 0.00216450216450216 8.72769738160485e-05 0.00565386624040257 1 1 1 1.34883760250132 Sc:Vv 0.269583343496012 0.232004000726364 up 14641 M729T39 728.514431814615 728.512576985283 728.520574792031 38.787 36.238 42.489 15 15 6151 1609.01748809814 3985.097 1700.28944362294 1501.433 2847.39629533556 1860.40482025147 3406.22333333333 2962.366 2213.26585714286 3645.075 2297.40979957581 2314.51596450806 2907.22378540039 1349.2578014027 5924.12733333333 2778.10833333333 5125.91111111111 5733.42 5191.895 4312.98307692308 8351.2335395813 15480.0013652802 14563.5533333333 16874.4788235294 16199.68 14117.0248474121 [M+Na]+ 705.526 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M729T457 7.67104279438651 8.02549403761255e-05 0.00216450216450216 0.000502426695421783 0.00565386624040257 1 1 1 1.33181616432425 Sc:Vv 0.236557536001104 0.0343845194582599 up 14647 M729T457 729.239616407826 729.233362784074 729.244429858607 456.7685 451.7 462.71 18 18 2504 937.293121337891 2513.92736842105 3376.30481249999 930.877499999998 1091.064453125 1132.26666666667 9767.46709090909 8883.91461111109 8196.21799999996 7342.72000000001 8482.27633333335 9281.47869565216 6829.64657142853 3661.515 1401.83856201172 1069.2839678596 867.267272727272 950.178136488971 677.102750890395 1009.33756510417 8461.29374999999 5184.98076923078 10707.3794117647 7660.40766666669 13355.5895690918 11061.9627857143 [1472][M+1]+ 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M72T257 0.300711046390054 0.00189221556861472 0.00216450216450216 0.0054543586919631 0.00565386624040257 1 1 1 1.0569694490006 Sc:Vv 0.34996444352777 0.249816246370638 down 21 M72T257 72.0436242227231 72.0429221174719 72.0441389480134 257.124 245.312 260.651 25 23 2767 29066.6743392857 24366.361 18488.4771428571 16689.4470967742 26512.2356842105 22067.2 16144.37125 16023.6105882353 18185.0405106383 18328.1247368421 15892.299 10432.24464 4984.47422222225 9232.07181818182 11674.2644116951 10299.5566896552 22886.3008297872 24257.5112727273 5752.96500000001 24154.3395238095 11948.269974026 6351.66562499998 5015.58532036675 1560.21 4145.19742105264 3923.38783035278 [M+H-H20]+ 89.0492 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M72T35 0.0706503590685926 3.57125686949009e-05 0.00216450216450216 0.000293595406208744 0.00565386624040257 1 1 1 1.67009013171594 Sc:Vv 0.231376838917253 0.21200653708355 down 23 M72T35 72.0798540917159 72.0791248234448 72.0807549412706 34.517 32.988 45.092 17 16 4182 5112.3116 4100.435 7986.77675 2591.37066666667 6789.10346153846 5085.8360625 3589.69371428571 4199.00844444444 2925.901875 4120.24300893148 2719.71577485402 5267.308 3224.00025955836 4526.24274418605 2565.55 2843.17090909091 2828.38181818182 11657.4412 2645.38985928622 5867.94181818182 194.060928026835 764.665384928385 1044.8522866567 568.893137845126 429.370701182972 238.019551017068 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M730T312 0.212262299476766 4.16633528206129e-05 0.00216450216450216 0.000327150911608529 0.00565386624040257 1 1 1 1.27708000044488 Sc:Vv 0.309186069256178 0.182927767240976 down 14652 M730T312 730.185431216898 730.182175411289 730.186474573996 311.63 309.809 313.816 18 18 16685 65094.2973 34190.0894 60330.0699999999 21066.1634615385 39219.8961142857 43236.12036 21552.6912631579 28062.4164827586 20012.6552727273 14073.0670277778 14628.0794416155 14813.5978823529 14082.0415384615 10500.2501815796 11593.9464705882 11505.4090555555 18955.56 13342.0736842106 10680.165 15049.5068571428 12459.0715179443 8076.93739077919 8452.9314239502 10371.4092808774 5588.30362374442 9550.94482421875 [1474][M]+ [M+K]+ 691.22 38 5 204 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M730T346 102.680296056949 2.88722887425229e-05 0.00216450216450216 0.000253322013989434 0.00565386624040257 1 1 1 2.02360820707772 Sc:Vv 0.200772365227264 0.04184753331459 up 14650 M730T346 730.021658898985 730.015152443266 730.024645913208 346.396 344.173 350.864 14 14 9569 353.64130895278 27.9671271829044 223.0064015108 718.860588522518 432.363511029412 642.481186810662 11755.121368421 14805.223 16686.4001666666 10994.4158709677 13352.1054285714 19969.9011764706 14990.8383333333 13553.1 49.0434857536765 276.165599149816 25.1594068739149 311.280983372738 202.896832634421 341.889319924747 37476.778888889 45651.7183913042 17438.953125 60793.1723076925 32657.9981578948 38325.8625 [1473][M+1]+ 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M730T374 12.348725959519 1.55006753989369e-05 0.00216450216450216 0.000165674036968456 0.00565386624040257 1 1 1 1.4319556802281 Sc:Vv 0.0999771094078572 0.0197441818146016 up 14653 M730T374 730.18335458902 730.181439476566 730.184949585383 374.087 371.469 380.695 14 14 3076 619.452798843384 610.164689805773 1253.58219401042 212.477497774012 340.05864760455 416.458801269531 11241.6042352941 10349.6582222222 10138.8931875 9711.78947368421 9507.42647058823 9945.52000000001 10579.2531764706 12434.6068611111 928.416363186307 924.316676330566 829.485545438879 594.376035902235 134.568732010691 2052.22644761029 9742.09834999999 3671.31444444444 14713.5423913044 14882.1631764706 12092.1295238095 11160.1166 3 1 163 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M731T312 0.324772143235081 3.63823413958511e-05 0.00216450216450216 0.000297459796794869 0.00565386624040257 1 1 1 1.00916915653931 Sc:Vv 0.254091026753932 1.9765114052437e-08 down 14663 M731T312 731.184334535484 731.180133435942 731.193394088301 312.23 302.673 321.616 16 15 6035 45988.6875 32222.9048730469 27050.7294444444 19901.3756787109 23824.2513793104 22395.0281818182 13784.8678947368 20322.46596875 17152.9854858398 14432.5646728516 13070.4975938063 16025.6064660645 14260.1476470588 6996.7876923077 6595.33870588235 10051.1718699137 15703.5841552734 15875.9879684448 5302.66380000001 9285.09818181821 12599.8335652174 11741.9366666667 8141.10211817424 8463.95689655174 9714.65520019531 6112.61121052633 [1474][M+1]+ 38 4 39 TRUE TRUE 0 0 1 0 - - - - - - 1 delphinidin-3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside CPD-7870 3 Fe-coproporphyrin;Kuwanone;Delphinidin C21284;C10099;C16304
M731T346 98.8989938820664 4.18523647848481e-08 0.00216450216450216 4.10048543979549e-06 0.00565386624040257 1 1 1 2.03962372988377 Sc:Vv 0.178247466405931 0.151597714440191 up 14660 M731T346 731.01743862879 731.014592567617 731.020458784586 345.747 344.173 349.547 14 14 14400 536.144290699678 122.673989688649 279.084034639246 684.474657844095 464.703653971354 366.214276482077 15929.0281 21431.6813333333 22527.3067894736 14745.1314705882 21233.5844 25595.9422222223 20414.3916666666 19638.0752222223 82.1177334255642 655.016328699449 564.900657252261 130.182567395662 0 417.158901638455 47181.8129999998 64556.8956521737 26013.1888235294 83796.929888889 41531.4282352941 47358.6 [1473][M+2]+ 4 1 59 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M731T374 9.8373270332273 5.40605120362191e-06 0.00216450216450216 8.46324154473806e-05 0.00565386624040257 1 1 1 1.24386224546108 Sc:Vv 0.0722906431189187 0.044004116969758 up 14662 M731T374 731.179529691658 731.177176205044 731.182356053559 374.1565 371.667 381.914 14 14 8202 3179.0593460083 2399.56146240234 1974.84567260742 1799.61739385696 3724.11949521019 1195.90609608526 36890.2248 33152.8066 35527.4853913043 33042.224 31824.5059999999 35666.8612666667 35570.2086486487 38542.9405454546 1395.16375201681 1619.00943603516 569.371643066406 1944.4472434304 672.469198475713 3305.80160958426 25300.353888889 14255.1192 50216.1156818183 31384.8333333333 35446.5649999999 41582.5632173912 [1476][M]+ [M+H]+ 730.172 3 8 31 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fe-coproporphyrin C21284
M731T38 4.15490766093537 0.00409627505880377 0.00432900432900433 0.010035404431414 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.15185518652764 Sc:Vv 0.201724095155895 0.200194813475495 up 14658 M731T38 730.52841325304 730.525067023541 730.5339390163 37.71 35.422 41.79 23 23 12800 1577.20996437073 5987.4954 540.259089036421 2027.14666666667 2464.217 3930.20833333333 3712.9392 4389.04730769231 2492.888 3347.51272727273 2303.59153846154 3999.50164285714 3715.67454545454 3644.56533333334 13548.5653636364 6348.98942857143 10292.9600714286 10385.3485714286 10205.80625 3333.43285714286 9823.07666666667 18279.6639230769 26477.2216666667 16670.975 18529.6095504761 12182.2275 [1475][M]+ [M+H]+ 729.523 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Bacteriohopanetetrol-glucosamine;Bacteriohopanetetrol C21121;C21122
M732T313 0.187348186710089 5.37694662691575e-05 0.00216450216450216 0.000384555133977868 0.00565386624040257 1 1 1 1.35804665421035 Sc:Vv 0.517713665936917 0.0447872567378739 down 14673 M732T313 732.216676943943 732.208362056313 732.220249458098 313.054 311.114 315.854 22 22 6440 20471.3752941176 25043.46 29642.0050000001 23102.2175 23456.8381666667 15036.1224 12306.54195 6060.03243750002 11725.7066666667 16882.275 17647.2071428571 7175.83857142857 10657.8344 27290.9312 6923.449 5611.92166666667 5399.76529411764 11002.8561666667 15043.9254 13868.904 10635.8079766168 9217.00359143709 5919.01885986328 7304.02966666667 6161.037 6784.38444444445 [1478][M]+ [M+Na]+ 709.23 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M732T346 31.99666536535 2.13097175302129e-05 0.00216450216450216 0.000203029456242068 0.00565386624040257 1 1 1 1.80622380307041 Sc:Vv 0.291252658856353 3.17679035500929e-08 up 14670 M732T346 732.019390248541 732.015261306128 732.022951952689 346.341 344.173 349.547 13 13 4784 170.755593436105 354.953377278646 368.867601667132 959.340408325195 1215.0227355957 264.675476074219 4664.24325000001 6254.52773333336 7000.245 4710.68266666665 4811.018875 9671.17058823529 5120.52428571429 5321.72454545457 166.807800292969 975.14120047433 234.140872955322 0 233.278839111328 135.065795898438 13868.7870588236 18108.4985000001 6905.85042681013 25179.6508333334 12233.6273684211 12928.8033333333 [1473][M+3]+ 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M732T37 4.34405489848272 0.00526832322424511 0.00216450216450216 0.0122652824054356 0.00565386624040257 1 1 1 1.17250008921319 Sc:Vv 0.201593299666028 0.174543242284495 up 14669 M732T37 731.53173472806 731.525948894521 731.535733622337 36.94 35.422 41.06 16 16 3797 288.255157470703 2428.2475 343.825813293457 1395.63307304382 1160.69702996148 2157.12 1693.84136363636 1818.66090909091 1392.86948101337 2134.41818181818 1181.6775 1437.52894306183 1246.05 1388.76857142857 5603.82514285714 2452.74975 4977.08709602356 4960.43028640747 5780.64842105263 1925.5517578125 4212.8181 6097.622 10173.9012666667 7297.17545454546 6394.12608846029 6406.878 [1475][M+1]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M732T374 9.8516862305395 7.59012074176779e-06 0.00216450216450216 0.000104588052323162 0.00565386624040257 1 1 1 1.26990235319541 Sc:Vv 0.136225208379224 0.112673667271467 up 14672 M732T374 732.180843508556 732.176212695915 732.184324040333 373.659 371.667 380.695 13 13 4443 2142.35779190063 1062.59141370985 821.008056640625 618.404657700483 968.727955537684 817.087297227648 15852.3892682927 11615.31 12496.1953684211 14880.6164705882 11903.5 13176.2342105263 16179.3658636364 15492.1904835421 1163.95433927837 170.260795956566 590.343297621783 752.79315355089 0 842.246876436121 10412.35 6483.89009090909 19932.96 16038.6990833333 21844.33 16792.02 [1476][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M733T196 0.172363814354149 0.0065271850511842 0.00432900432900433 0.0146343831649625 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.2856458094606 Sc:Vv 0.177119583247584 0.0670048295054305 down 14682 M733T196 733.359809799103 733.356600191559 733.363408290777 196.217 189.413 203.389 23 22 10605 30786.9972666667 69915.0052631579 79710.51 39395.892 29793.3597037037 67433.713875 37575.8616 33322.9027741935 27750.0176666667 32586.4789677419 24263.08448 34122.1794827586 39259.8718235294 22956.7816969697 4959.9783782959 1294.91144327017 63119.3208749999 17084.3601956522 10736.782 38007.7028571429 50784.9961538462 17180.42325 1448.36699651903 13532.1179487179 1947.23482208252 12112.225368421 [1481][M]+ 190 12 82 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M733T39 3.59036122525999 0.00220876757280844 0.00216450216450216 0.00616975061855758 0.00565386624040257 1 1 1 1.07409710722287 Sc:Vv 0.307625601970263 0.296259736435211 up 14677 M733T39 732.545943044412 732.540516099911 732.550338527676 38.846 36.238 42.489 23 23 9248 3599.65835714286 5126.44106666667 797.822655269078 2064 3126.46388371785 2667.22909090909 4175.78446153846 3330.02314285714 3139.50153846154 3319.3596 6205.53216666667 3793.4 2859.23018181818 5450.3325 10692.61125 11954.3468571428 6169.79976744186 4731.2825 10823.6456774194 4437.05139541626 9213.5475 17051.7798 18681.51 13012.6369090909 18874.7138461538 14030.3181860465 [1475][M+2]+ 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Mycolactone C21277
M734T196 0.137782376656868 0.00064758125892615 0.00216450216450216 0.00237628366454268 0.00565386624040257 1 1 1 1.38209894882792 Sc:Vv 0.202656906653 1.79582310820885e-09 down 14687 M734T196 734.363460790725 734.360824027709 734.36612199671 195.7665 186.164 199.351 22 21 4663 18155.5056486486 30587.8793142857 32588.0379310345 15570.1884 13015.0557037037 23602.0054285714 19274.6352272728 17229.4923913043 15448.7918 14416.4978536585 12688.3902352941 14580.3143666667 16475.3295 8471.88609677419 1905.27304347826 981.582541630186 26005.9775625 6748.75777272727 4766.90733333333 19828.7081142857 15351.8342857143 5733.83955555555 977.42652982824 4318.79158238002 1606.38245257209 1639.14819570688 [1481][M+1]+ 190 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M734T39 3.6219299400134 6.26217110132314e-05 0.00216450216450216 0.000425328397679123 0.00565386624040257 1 1 1 1.05565102475403 Sc:Vv 0.311600539239567 0.269482137940564 up 14683 M734T39 733.548668387622 733.543635949576 733.552739716906 38.92 37.242 43.209 13 13 3699 978.240673065186 1496.32 1368.57602255685 1308.14946855818 814.281164805094 2044.70063908895 3225.90666666667 1820.0626651219 1364.92393112183 1536.45541381836 2333.02902603149 1536.723 1734.042 1490.69334902082 3817.38 5566.79045454545 2118.105 2493.91428571429 3421.89375 1528.07041041056 3436.767 7224.11694844564 5014.99090909091 4851.558 7147.15666666666 4792.193875 [1475][M+3]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M734T476 7.92593369618537 2.65514187193526e-05 0.00216450216450216 0.000236821222044743 0.00565386624040257 1 1 1 1.11971812205617 Sc:Vv 0.580160200111793 1.20834543120622e-08 up 14688 M734T476 734.426567828739 734.420445572463 734.431610203084 475.841 472.936 478.583 13 13 3381 535.092008463542 785.868208821615 574.204414876302 317.493953704834 294.514589436849 341.262243652344 5709.59625 9488.09770588235 8149.22875000002 6820.94906249998 6462.04281250001 12671.57025 17072.0908571429 880.836376190186 458.935546875 377.221565246582 440.296238490513 203.131805419922 149.485092163086 0 7339.56599999999 10920.0471428571 4221.78465789473 1969.76347826087 1251.46538461539 987.236142857145 115 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2,3-bis[(3R)-3-hydroxymyristoyl]-α-D-glucosaminyl 1-phosphate BISOHMYR-GLUCOSAMINYL-1P 1 Lipid C04824
M735T387 75.485332379452 0.0146550003573265 0.025974025974026 0.0285499319305861 0.0457561617285921 0.888888888888889 0.638888888888889 1 1.34211439029777 Sc:Vv 0.0693989156453626 0.031035598892654 up 14693 M735T387 735.20949655955 735.203815539717 735.212179275644 386.864 371.077 402.963 18 18 301843 1243.89035224915 8026.22288571428 5455.551 6598.86274999998 2318.61697926241 2944.71124267578 310290.117799999 315479.60568421 337376.848421052 321450.464210526 314673.648999999 353066.320756757 352323.511052631 347931.136105262 621.975316664752 486.871404012044 744.187199999997 1469.96666666667 202.751586914062 1958.70132266774 1152398.48094737 899514.311578946 9890.12390136719 493711.665526315 5191.87499999999 458323.979250001 [1482][M]+ 73 11 785 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M735T459 652.667752586928 1.64464096496975e-05 0.00216450216450216 0.000172182046528489 0.00565386624040257 1 1 1 2.63273592145782 Sc:Vv 1.01500047055134 7.74791265708367e-09 up 14692 M735T459 735.148559280722 735.145816328451 735.150238531642 459.405 449.561 464.475 13 13 81933 830.086906101393 1044.66725852273 4366.51791000366 1033.26627557928 1146.82289720618 1321.60185895647 3493.76452173914 6447.10224999999 8768.78400000001 13302.4771428571 19990.4577777778 8676.11249999999 1721.64562499999 41549.8089999999 2040.67488960598 2459.53283136541 944.479647549716 970.26680722444 1042.61809470437 1067.49833933512 474419.492380952 127051.353 103476.587 428080.279565217 136878.657047619 161328.232391304 80 5 326 TRUE FALSE 0 0 1 0 - - - - - - 1 isovitexin 7-O-xylosyl 2''-O-arabinoside CPD-18157 0 - -
M736T387 78.4087631637975 0.00713742865269413 0.00216450216450216 0.0157734489980686 0.00565386624040257 1 1 1 1.4688411370661 Sc:Vv 0.0702974357356561 1.29860346469951e-09 up 14698 M736T387 736.212818555106 736.210587842714 736.215364209168 386.612 383.163 402.348 15 15 87904 1151.35295677185 1355.33333333333 1965.29396298057 1902.85266666665 534.61519129136 1858.77720303006 99936.5672631578 108736.983578947 109676.964526316 107174.804117647 102971.657222222 115300.333333334 114031.228333333 117097.945611111 459.803838393267 359.613728841146 1100.9468904383 132.150609633502 0 850.864422966452 378807.325052631 318529.254736842 4810.0595664978 165620.747947368 4211.15840000001 160942.3546 [1482][M+1]+ 73 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M736T41 5.06623075566457 0.000133194494374902 0.00216450216450216 0.000731760593628841 0.00565386624040257 1 1 1 1.05665161076359 Sc:Vv 0.296476996421583 0.296744109539621 up 14699 M736T41 736.487892485003 736.483499391491 736.493519844989 40.83 37.888 44.106 13 13 19842 10053.1848842076 5816.68186569214 4044.97736104329 2814.16374860491 3287.39753723145 3532.83906228202 2436.48 1290.7552 1975.1298828125 1601.97 2696.6916683742 1628.56285714286 2825.52482732137 1441.28125476837 2236.44444444445 1953.12151692708 2109.81583333333 1384.51090909091 5637.19392830985 2238.31512451172 26733.3621333333 37213.28325 29865.4824 35809.6600689655 32191.53225 31225.7267727273 [1483][M]+ [M+Na]+ 713.497 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M737T296 4.20503888023395 0.000961600598273632 0.00432900432900433 0.00321454029965968 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.08166742808457 Sc:Vv 0.225468657417299 0.11854160538135 up 14704 M737T296 737.261000799867 737.256298481307 737.268061966813 295.939 290.973 312.456 17 16 6942 2981.1315246582 2959.0341758728 8934.86684417725 3977.87203125 4476.00441974142 1418.76455688477 14037.1137692307 10078.181 13459.4393333333 13571.6451111111 14971.8753333333 7754.13814814813 8854.92142857145 11059.1108666667 1526.5089 3367.48764436141 7365.34090909091 2141.10912024457 935.146697998047 4197.56594482422 28909.5896210526 10431.0847826087 29968.1428571428 8337.33210000001 21348.8210526316 21009.8241052631 [M+K]+ 698.299 53 2 52 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M737T310 4.07656680105172 0.000776067830344726 0.00216450216450216 0.00273426115713603 0.00565386624040257 1 1 1 1.06717180889247 Sc:Vv 0.233499840213882 0.185906087840386 up 14702 M737T310 737.213536452353 737.21002997854 737.22021808704 309.831 307.332 314.615 13 13 19053 6239.27440185547 5893.80687255859 5921.68989000822 6842.58871459961 5804.11659321032 4218.85897064209 16984.52195 10939.425 16091.6062105263 20285.2942105263 21167.8953157894 22256.2653617021 19033.3845 24001.8659999999 7302.2193359375 6118.64660644531 8537.84937808388 4575.1318359375 3646.07597351074 7752.76907958984 40670.7275675675 36308.5134285714 20240.78446875 81036.7937894738 18860.1068181818 41331.9573333333 [M+K]+ 698.25 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M737T41_2 6.7509529383467 7.83727432529667e-06 0.00216450216450216 0.000106277778826428 0.00565386624040257 1 1 1 1.27225322101376 Sc:Vv 0.320420833701654 0.22681393064342 up 14705 M737T41_2 737.494498975053 737.489657998604 737.50197688561 40.74 37.888 44.106 13 13 10309 4250.09206251665 1843.30181818182 1574.87121651389 1656.11135482788 2442.84709739685 1571.90675562078 2012.8108 2251.45410849831 1880.56575 856.257648814808 1871.11640014648 1102.39428828313 1317.80142857143 1092.75245730082 3276.988 4676.09153846154 2515.90389633179 2035.368 1977.232 1821.36188964844 12542.0399166667 20419.4562093023 15636.712 17906.6955789474 16336.8272307692 16403.3872592593 [1483][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Mycolactone C21277
M738T477 22.6288822986213 3.73172169009768e-07 0.00216450216450216 1.43378601014635e-05 0.00565386624040257 1 1 1 1.46883335903776 Sc:Vv 0.699457844282597 1.49458564090825e-08 up 14707 M738T477 737.921327477457 737.917978380725 737.92877773362 476.8975 474.206 489.395 14 13 3672 0 241.389966692243 0 396.356227329799 462.905053710938 172.761383056641 5715.98336842106 4389.91423529412 6278.44133333335 8052.18600000001 7813.2735 11149.3023888889 21016.9088085107 2099.9452805292 667.336222330729 138.260682479195 416.473195929276 278.94287109375 115.501592462713 114.592787309126 20393.43075 20931.498076923 9634.7836451613 4904.67478260869 5720.43130434782 8912.44869565218 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M739T35 4.7815450186406 0.0018604045321641 0.00432900432900433 0.00537546721176048 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.19698371210462 Sc:Vv 0.183182911791035 0.0565643664703224 up 14709 M739T35 738.534871108279 738.530762788795 738.540790537979 35.4215 34.192 38.93 24 24 27594 1274.03228416443 8629.775 1196.552 2781.67915384615 2052.4212 4175.26909090909 5482.9005 4784.89508333334 4279.10283333333 3887.31 2833.44524230957 3736.16016666667 4802.43185714286 4796.03650000001 22666.15 9544.07999999999 8233.55 15632.3828571429 13723.1097777778 3055.84714285714 13026.78 33563.91136 52576.5290909091 31030.4513076923 35974.079 40819.877 34 2 143 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M740T36 9.9719930069695 0.00113716973559765 0.00216450216450216 0.00366896393562612 0.00565386624040257 1 1 1 1.56069060396786 Sc:Vv 0.284543708826462 0.229991437471795 up 14712 M740T36 739.538231341317 739.532836112725 739.541507381826 35.717 33.454 38.93 21 21 12645 291.396793365479 3605.75600000001 275.80246480306 1499.904 1059.709 2388.26183333333 2985.77828571429 2221.3984 1551.19686835153 1430 2185.06357142857 1601.0046 1968.58320236206 1186.17583683559 9106.97142857142 4283.14285714285 3874.44428571429 6083.91 5746.92666666666 1611.06181818182 6819.43928571429 15626.7207777778 24084.53075 12965.7773333333 18050.9273076923 17266.0288888889 60 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 menaquinone-8 CPD-9728 0 - -
M741T195 5.51773751264885 0.000751367432063937 0.00432900432900433 0.00266802382928895 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.06531096644685 Sc:Vv 0.495870539016345 0.274712952858207 up 14723 M741T195 741.270423946319 741.265457595845 741.273174169978 195.249 176.718 213.84 29 24 6151 6546.3169090909 6426.47268085106 17793.1754385965 5571.00726760563 4697.89691020167 5611.33157894738 28894.3494545455 44345.312 40614.8030425532 61041.5088387097 18904.8264444445 66299.6485905512 71735.589 15700.0005416667 15404.2957894737 4503.2432 35165.661 2456.87709615385 3288.13922448979 11461.4370909091 184055.304621849 27193.9319230769 116934.985333333 54710.1458869347 31624.55625 31272.2539130435 190 4 23 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M741T246 13.0752369636443 7.18771306742363e-06 0.00216450216450216 0.000101083663317823 0.00565386624040257 1 1 1 1.64909198000481 Sc:Vv 0.304241244337302 1.04922049065328e-08 up 14724 M741T246 741.305045740385 741.301589212839 741.310046615794 246.398 243.86 252.266 13 13 3417 449.062068394252 1054.49144439697 761.806488037109 603.75456237793 1271.12790934245 243.184015909831 2048.43725 4338.825 5854.71526666667 5932.24594117648 6071.36214285715 4890.55 4823.43277777777 6877.43151282051 1303.44142150879 432.104527523643 1221.52430555556 1029.62714979384 854.131445633738 1052.6195526123 5098.63571428573 12356.4542857143 11864.796923077 11979.5447777778 16838.9266666667 16149.5686956522 94 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M741T35 9.76901724525463 0.000501044118168668 0.00432900432900433 0.0019505879792414 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.50088286308767 Sc:Vv 0.248597443265807 0.0357720928725319 up 14717 M741T35 740.549991713235 740.539867305091 740.552208412561 35.393 33.454 54.153 27 26 187744 2747.87515384615 32949.3689 3586.43016666667 8540.21714285715 6742.337625 12525.14 22622.7472 16598.062 15130.6368888889 11701.6371428571 11499.0814285714 11985.9433333333 12229.9957142857 12298.414625 90598.2307692308 36309.119 29934.7522727273 51833.785 56292.6663636364 9783.95555555555 50335.865 136488.207 294717.626 134428.945588235 184182.5694 187317.844636364 [1484][M]+ 34 12 352 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M741T458 4.26736019573351 0.00261938496105863 0.00216450216450216 0.007038766159869 0.00565386624040257 1 1 1 1.22455712458128 Sc:Vv 0.418645347607774 0.0599427939478115 up 14720 M741T458 741.203358629238 741.201238757317 741.208573456702 458.397 452.656 460.979 20 20 3775 1459.51666870117 2671.02 2021.71714285713 384.619799999999 797.468745640346 2060.90689655172 2380.89227272727 4713.50914634146 5553.74723076924 4422.50725 5876.63142857145 4454.0794736842 4475.128 9584.84235294121 2804.57142857143 948.496190121299 1870.6275 2954.10634615385 754.945332845052 1148.74422385476 9382.18109130859 8392.53947368421 9869.45999999998 6676.43944444444 12210.9216923077 11347.0951875 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M741T480 8.11214471457464 0.0028616965478853 0.00216450216450216 0.00753253958444672 0.00565386624040257 1 1 1 1.22902725705821 Sc:Vv 0.349960963708247 3.45343514687009e-08 up 14719 M741T480 740.971394826772 740.967295343351 740.979729716483 480.237 473.575 502.911 32 23 8004 2726.4 784.299180348714 225.423116932745 4508.85807142856 3368.78724736753 7377.19833333333 32172.8312926829 28175.9442857142 34491.8806666666 36319.9214482759 33333.5400000001 57031.5253333333 49789.066 16465.6925555555 3929.35399999999 579.36846153846 648.749833333333 2092.80133333334 1193.49 848.959250000002 24860.6318749999 43039.7633076924 22041.74 13807.3125 21169.9210526315 22206.7955555555 [1485][M]+ [M+H]+ 739.957 120 4 113 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M742T35 10.8139988914491 0.000744444136352977 0.00432900432900433 0.00264904046946185 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.56219420039898 Sc:Vv 0.198261387323139 0.054503330011561 up 14726 M742T35 741.553394426899 741.549860864898 741.557726221708 35.393 33.454 38.93 25 25 86524 1272.48 14048.1068888889 901.998270852225 4033.25 3273.4 6626.14971428571 10022.9554285714 6862.7325 6818.14516666666 6210.385 5886.41142857143 6075.52571428572 6502.376375 5079.68700000001 37098.7272727272 16437.4971428571 16044.1470588235 23062.9701 21900.046 3966.3 21307.87225 63272.0586999999 134035.552 68371.807 79438.8 83091.3695454546 [1484][M+1]+ 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 menaquinol-8 REDUCED-MENAQUINONE 0 - -
M742T477 11.3633066807466 0.000506448282927887 0.00216450216450216 0.00196382337149841 0.00565386624040257 1 1 1 1.30510359959459 Sc:Vv 0.544699720388788 9.23404375193276e-09 up 14728 M742T477 741.973139468863 741.969195448247 741.977391391985 477.247 474.856 486.066 20 19 4463 735.644669966264 341.865192760121 237.287491508152 1179.5302 2175.74240944602 3546.205 20037.6880714286 19266.236 20478.3813333333 24979.3869230769 22612.4030384616 42383.5675423729 52133.5744117648 7706.0920625 2378.91093750001 278.72306950887 334.018888927641 1204.21760869565 583.44217300415 728.218181818187 32793.6618 30237.7971875 13269.9823846154 11824.0490869565 9944.85000000004 13886.3968421053 [1485][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M742T509 5.14427981720345 0.0064850373165216 0.00216450216450216 0.0145643903973915 0.00565386624040257 1 1 1 1.00922506756409 Sc:Vv 0.666124153246024 1.76758395807195e-07 up 14727 M742T509 741.922172559471 741.914912985316 741.924281440254 508.577 507.291 511.595 13 13 7518 0 195.441510881696 39.1112554640997 0 95.6573925018311 0 30016.9410000002 11338.2705 10064.1168000001 10971.6750000001 6124.712 12175.1492 14174.6042857143 1538.85333333332 367.371867370605 0 1128.25146843405 52.0807207892923 67.401611328125 67.5827955163043 13922.1284210527 8830.78060869567 2641.20079999999 2179.71733333334 1772.09471428571 1302.19871969784 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M743T204 10.4289632003586 0.000451190450903986 0.00216450216450216 0.00179453522709004 0.00565386624040257 1 1 1 1.48508014561574 Sc:Vv 0.287027377388684 0.264259098561013 up 14737 M743T204 743.283603807664 743.279695681042 743.290164431432 204.045 176.884 214.125 19 13 2622 1379.2952561812 308.225490025112 1524.86635870683 662.509231567383 241.296203613281 1835.31375 10362.429 7934.20619047619 13117.1628571428 6528.36333333333 6014.52513485863 7685.59515380859 9108.16457142859 6120.46881103516 3493.26212765958 646.27294921875 17383.3564285714 614.553358289931 223.696165197036 2305.152 19629.3808695652 10205.6921547338 10825.0488888889 9173.15662339154 11391.2455555556 10389.0084375 40 1 12 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M743T35 9.54304820382388 0.00092821773739915 0.00432900432900433 0.00313864133983371 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.48489158269549 Sc:Vv 0.290178123158785 0.199358462788234 up 14731 M743T35 742.556492079288 742.554374170713 742.560450396598 35.345 32.972 38.93 20 20 24027 446.588884353638 6368.54166666667 497.04434803554 1173.36368560791 1169.223 3051.31371428571 3666.8838 2087.89609091622 1963.11142857143 1942.948 2644.8966 1572.696 1840.44313430786 1779.728 13057.85 5692.7 4702.13636363636 9202.21499999999 8217.60046153846 1264.04362760271 6252.14828571429 27437.1625 44751.485 17450.882 25477.71 24541.5191428571 [1484][M+2]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M743T476 12.0668140729099 0.000144906589965512 0.00216450216450216 0.000777704117538297 0.00565386624040257 1 1 1 1.37865530382979 Sc:Vv 0.345170710378254 2.0372050286843e-09 up 14733 M743T476 742.969953320356 742.966014793687 742.974361502473 476.492 473.575 482.687 15 15 4002 915.31306640625 645.71685546875 396.699949951172 2658.61939380787 1699.65716044108 2249.95004882813 22921.904744186 21986.4101785714 22038.2912 23188.7190370371 22346.025 30501.6026666667 38747.1369250001 9655.09425000004 2533.89037616436 385.584321158273 621.636806322181 1459.40966909903 1030.51567077637 1033.05600000001 37307.0243809524 33615.8621842105 14205.2538095238 16948.4327826087 15337.79 14563.0168095238 [1485][M+2]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M744T477 9.34473298679845 6.57952736950526e-05 0.00216450216450216 0.000439255189709243 0.00565386624040257 1 1 1 1.13626739807794 Sc:Vv 0.500538366778367 0.0872031234128244 up 14738 M744T477 743.970168990567 743.959866751993 743.974002054149 476.724 472.936 490.165 19 16 2050 0 440.42578125 0 817.009285714288 945.725891113281 193.398299367804 4185.68285714286 8268.21840909091 7310.98266666665 9510.19666666664 7264.47149999999 14280.24 16043.2035833333 3679.98544444443 1021.52481079102 156.631062825521 37.881591796875 602.086500000002 305.891647338867 438.37119547526 11339.7313 11729.6260540541 4313.70187500001 7224.29354545453 5186.28652173913 7900.94627777778 [1485][M+3]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M745T139 0.251877211346864 0.0032995553080375 0.00216450216450216 0.00842407638579737 0.00565386624040257 1 1 1 1.14482726452593 Sc:Vv 0.181720234252823 0.181359881885667 down 14744 M745T139 745.415936069331 745.412704942295 745.421168430134 138.5005 131.8 145.627 14 13 1026 5095.7055 3720.84664705882 1728.08638352614 6032.93774193549 3771.26499938965 2151.47580174037 2426.886875 1907.51555555555 2380.1171875 2671.80446511628 2817.53282608696 3031.12052 1779.02568421053 2339.61366666667 2379.8125 3515.48914337158 1954.99200000001 2098.80554545455 3765.28451612903 2764.00189502423 1387.98278573843 1418.65131958008 429.547443389893 2055.78280522273 1599.02703857422 326.022121429443 [M+Na]+ 722.427 13 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Yamogenin;Ophiopogonin C08919;C17038
M746T446 8.37687030792353 0.00566452989906559 0.0151515151515152 0.0130073980514285 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.29871619270991 Sc:Vv 0.44801823535187 0.0996242936928584 up 14749 M746T446 746.209339332702 746.205881278936 746.212553016719 445.941 432.746 453.585 20 18 7177 2954.84960000001 1990.97261538461 4039.49812500001 477.291677374589 667.598399999996 543.358700400905 7599.84585000001 6939.29371428572 4466.363 6101.90647058824 11995.2214482759 5692.29619047621 3632.88834782608 12085.1710526316 1726.49090909091 1559.89957562615 1415.98312499999 1459.02298312717 1546.13828571429 1319.92816666667 21822.4116 6998.32690429688 2152.21906802529 15425.217882353 3485.32032686121 4441.91740587023 [M+K]+ 707.246 28 1 58 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Lacto-N-tetraose C06371
M746T497 3.51902650743101 0.00339780595437517 0.00216450216450216 0.00862994266700992 0.00565386624040257 1 1 1 1.01283991049374 Sc:Vv 0.136913362559398 0.126268702389985 up 14748 M746T497 746.202308351115 746.196396463934 746.206885871306 497.299 492.542 500.106 25 25 8822 7093.91826315791 4957.13461538462 9521.73944444444 1730.95319999999 1698.28666666668 4975.47885714286 11734.8888 8154.35194444442 8627.04293333331 8640.80250000002 9331.98181818185 9793.95333333332 11767.6373333334 9552.9250526316 1491.86672973633 2429.12999999999 3038.42431578948 2372.84625 1717.8945 3151.95364705882 29549.5200000001 43367.5457142857 16856.4687 15643.68 24238.8965555555 21764.3416666667 [1486][M+1]+ 144 1 21 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M747T493 4.16660277636733 0.00143900975320292 0.00432900432900433 0.00438756163599759 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.06976723470863 Sc:Vv 0.192954550082713 1.33282136480256e-08 up 14756 M747T493 747.214198623011 747.210372098124 747.217191199371 492.9905 488.167 496.157 26 26 46525 13419.7248 16780.32 25732.127368421 4554.93 5524.41449999999 11871.5722105264 49853.1861176471 31069.8858947368 30445.9424210526 31325.3632631579 30347.595888889 37227.3322105263 41308.1852631579 28902.1989473683 6258.63378571429 7088.54666666664 11110.5671111111 5925.34787500001 5635.84000000001 8629.61129032256 111597.489789474 153134.595555556 36524.9984117647 55568.6033684212 62870.0535000002 78112.1481000001 [1486][M+2]+ 144 6 533 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Flavonol;Jasplakinolide C15582;C16883
M748T305 0.120628060411786 3.03741847784494e-05 0.00216450216450216 0.000263354933952972 0.00565386624040257 1 1 1 1.46159770261988 Sc:Vv 0.240579978304246 0.170096781301179 down 14764 M748T305 748.261424307513 748.257637243522 748.265142889339 304.5105 298.016 306.64 16 16 8202 17509.1278666667 16187.9645333333 26092.912857143 5331.84080000001 12256.608 10071.3094285715 8818.55542857141 6512.46333333334 9823.29545454545 5479.89776470591 6482.47716666667 5804.58583333335 6896.96859944661 9680.14100000001 3817.84282273513 1108.35879751352 4022.753 2224.38408954327 1897.02333333335 9288.28611111109 3761.64218139648 3016.90373447963 3403.0305960519 1133.02716299204 3436.19366237095 4128.7269744873 50 1 58 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M748T313 0.207752118099078 7.72437933062673e-06 0.00216450216450216 0.000105288912954777 0.00565386624040257 1 1 1 1.34307946766343 Sc:Vv 0.295229448299035 0.0561915781722596 down 14761 M748T313 748.195321856288 748.191909595795 748.197593385088 312.792 311.114 316.056 21 21 11360 48851.5041578946 39476.058 41464.6350000001 30384.8216 43810.0684210527 33690.0605263157 28818.9512068966 32899.6212631579 27378.2666666667 24537.3611875 18713.3470588235 22611.9352941177 19604.662 9889.67142401801 17653.2469375 11139.9866666667 23128.38 20619.6294117648 28347.8512777779 27970.3416190476 10751.6243421053 8829.41000000001 4305.07333543566 9643.33505588108 7431.84668932463 7832.41589355469 [1492][M]+ [M+K]+ 709.23 36 1 221 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M748T493 4.75294061792768 0.00169459884355219 0.00216450216450216 0.00499083131353786 0.00565386624040257 1 1 1 1.15339295405533 Sc:Vv 0.186387699612693 0.0183176099710882 up 14763 M748T493 748.217227325252 748.214047062472 748.221145970381 493.128 487.427 496.086 25 25 14851 2947.48727272726 6639.53333333333 8443.93649999999 1604.32874488831 1429.20685714284 3875.37000000001 15369.9891111111 9683.80089473684 8838.19344444443 8775.44386666667 9826.69150000001 11386.5396842105 11049.7521875 11461.4766923077 1413.73233333333 2208.6951111111 2745.25274999999 2018.49 1474.33745454546 2498.67528571428 37499.3084999999 50688.1555789473 11795.9125263158 15825.8354210527 20382.202631579 24621.3213157895 [1486][M+3]+ 144 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M749T493 6.41718363589858 0.000370242670346351 0.00216450216450216 0.0015507456627225 0.00565386624040257 1 1 1 1.34027503600789 Sc:Vv 0.246065476637628 0.0588347893838531 up 14771 M749T493 749.217971561021 749.213677278757 749.223162592125 492.805 487.427 496.086 19 19 5494 725.353166666661 1660.04999999999 2810.15 359.699676513672 921.205313546317 1053.67212499999 6028.69199999999 4153.6134375 2435.268 3543.56083333334 3921.33235714286 3839.112 3426.58555555557 3465.95210526317 667.673263549805 755.476153846153 1545.99243868314 832.320118495396 511.595947265625 825.96533203125 11729.8346111111 15542.82 3608.62253333333 5508.9010714286 5843.39411764704 8260.83800000001 85 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cyanidin 3-O-glucoside-7-O-(6-O-(p-hydroxybenzoyl)-glucoside) CPD-16602 0 - -
M74T361 0.120862210337597 4.43901992476427e-07 0.00216450216450216 1.62079370358551e-05 0.00565386624040257 1 1 1 1.53202814201746 Sc:Vv 0.0874026266227912 0.0188991200596561 down 30 M74T361 74.0593743589406 74.0583631145302 74.059929666928 360.5745 357.54 376.62 26 25 29083 100678.600045454 64297.6828571429 79604.2410344829 134196.533333334 124427.074 144797.351764706 72204.4337142856 67243.0397142856 67316.1582857143 64756.1324999999 66442.2400000001 62120.5200000002 70736.8262000002 79305.59165625 53578.5866666665 55175.1870000001 66614.5663999999 67743.9189655172 88543.0000000001 72974.6400000002 22905.4651875 27214.5010869565 16959.0037027995 20164.37 15887.5124210526 18835.9266666667 [2][M]+ 51 1 17 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Aminoacetone;Acetone;N,N-Dimethylformamide;3-Aminopropanal C01888;C01995;C03134;C05665
M751T196 5.77830379447986 0.000248903842467032 0.00216450216450216 0.00115134220844277 0.00565386624040257 1 1 1 1.28859892799704 Sc:Vv 0.43736630604557 4.04120024752499e-08 up 14783 M751T196 751.335496824366 751.327411521763 751.339659556236 195.662 191.564 199.542 15 15 2361 3007.96370833333 6135.35869565218 7601.27105263159 5157.36702631579 5793.4959863516 8818.21667069655 3237.219 7384.00636363636 5029.04618181819 4777.17823529412 8943.80057142856 5958.02393333333 1562.03716666666 7054.89733333333 1626.73869675856 584.341305414836 6039.37264912281 2907.07077142857 1139.67603515625 4187.23433333334 7056.80038452148 11857.7666666667 8486.23643441036 5842.5377568784 6724.83482142857 7234.9491141183 190 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Digitalin C08862
M751T261 62.5536296693461 8.22731305311382e-07 0.00216450216450216 2.47728320254283e-05 0.00565386624040257 1 1 1 1.8742566093994 Sc:Vv 0.127699965073629 0.0993043064328979 up 14782 M751T261 751.276456055667 751.274624793962 751.278010490855 261.315 249.863 264.124 20 14 33273 400.810259650735 970.638726806641 1527.4687461853 1837.68048706055 2419.93298339844 2342.46020507812 70663.1817931035 87446.212586207 66643.65 82469.7857142859 76071.0325000002 63363.9806250001 60971.3906249998 63371.6644375003 1561.04651184082 930.640205891927 1583.85016741071 869.555920410156 920.883416748047 524.147033691406 112932.5505 98928.6171999999 203152.9875 31016.6674000003 123441.7655625 113219.916071428 [1495][M]+ [M+Na]+ 728.288 42 10 128 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M751T417 0.259218712514962 0.00142734686368691 0.00216450216450216 0.00436445177538804 0.00565386624040257 1 1 1 1.03399473660436 Sc:Vv 0.290718342059581 0.258737580169098 down 14784 M751T417 751.357710401416 751.355051808042 751.360618834727 416.628 415.823 417.958 13 13 5468 5917.06956521739 7002.46133333335 8364.31578947371 18223.6315 13550.382 4035.29264285715 4938.63124999999 2364.90800000001 3068.53946666665 3029.76363636365 4294.12941176471 2509.024 2195.52853333333 3323.86666666666 1546.93328857422 1878.39875357492 2100.9220703125 1285.56900405884 1123.02566348805 1859.09550476074 4768.62745666504 4213.52760314941 3147.48821149554 1153.5263671875 2305.63959757487 2442.1639251709 14 1 22 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M752T261 50.7999295328752 2.70551357982285e-06 0.00216450216450216 5.43434008400117e-05 0.00565386624040257 1 1 1 1.8526533464883 Sc:Vv 0.168652411271969 0.0525461821476211 up 14788 M752T261 752.280254239103 752.277610190252 752.283409693658 261.315 250.515 263.461 18 14 14338 893.216918945312 828.859130859375 521.174889059628 1747.7143535614 1306.52325439453 213.809097290039 21390.3353125 29625.9781333333 30817.0170000001 28543 32412.8637500001 35906.9138275862 35313.5749090909 25283.3307857144 921.273264884949 224.748651504517 856.218973795573 517.587617874146 394.399686813354 0 46021.95675 59669.7084210527 106989.241621622 25965.9901754386 40464.6627647059 47102.1472068965 [1495][M+1]+ 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M753T262 16.286577234592 5.14582925213043e-05 0.00216450216450216 0.0003725339563873 0.00565386624040257 1 1 1 1.47810125487924 Sc:Vv 0.23453507130725 0.127715145982722 up 14794 M753T262 753.282167985323 753.27857278954 753.285599852581 261.729 253.676 263.461 15 14 4004 971.521323067801 1587.22595214844 1186.59543827602 927.647389003209 1652.85442025321 1160.53883797782 12173.68365625 10519.5915 11074.76775 9264.39999999999 12692.76 8733.26428571428 6275.55868421053 6802.86857142858 556.848426818848 633.792607234074 577.711835588728 514.376670837402 1208.09522138323 217.493905203683 14182.3605 25116.7384285715 39947.2051219512 6379.21223076922 16239.7889285714 12065.1381818181 [1495][M+2]+ 42 1 15 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M753T450 17.6578644503897 4.17188919213623e-05 0.00216450216450216 0.000327150911608529 0.00565386624040257 1 1 1 1.73097617793347 Sc:Vv 0.654112076962704 0.242191000741702 up 14791 M753T450 753.161013010182 753.158616722941 753.162916812305 450.3335 444.239 468.009 16 14 10594 2123.99713643392 6541.84223076921 4588.33341739052 1020.79427382525 1369.34619394938 809.274898753447 9957.64513513513 8470.22722727273 22058.2211764706 13373.2222222222 16320.3606428571 10496.55 11659.8303030303 39973.4345912388 1772.36646205357 998.78188717004 2423.47381243025 1247.72985121783 780.174865722656 1522.34085344587 106659.497674419 78241.6109523811 89951.6642857144 77033.7812173913 66751.7581568627 87883.299 [M+CH3COO+2H]+ 692.143 29 5 36 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M755T321 3.75055140667681 0.000358504391257498 0.00216450216450216 0.00151398567816609 0.00565386624040257 1 1 1 1.09377844279561 Sc:Vv 0.175715414747064 0.131904830720428 up 14799 M755T321 755.212960742127 755.204906159806 755.21710900907 320.945 306.691 336.002 18 14 23849 4619.6989440918 7294.99957275391 8827.80618106618 4665.42984008789 3725.96007941751 4034.60662841797 11516.6772 16475.8007368421 14652.6022222222 16984.7963157894 14556.732 13264.1125294118 18081.9252173913 19076.5744 6133.74700927734 4615.60636632583 8701.24083794488 5903.56811164407 4593.21622242647 6883.22061665853 53522.3036666667 55822.2832499999 22111.5904761905 18954.4457142857 19891.473 30651.18 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M755T39 6.90043028844247 1.76668320816022e-05 0.00216450216450216 0.00018030290345781 0.00565386624040257 1 1 1 1.2918132925297 Sc:Vv 0.26569083170494 8.68384003509628e-09 up 14796 M755T39 754.529101765255 754.523842979758 754.533961292855 39.133 36.213 43.356 16 16 22629 2543.63443984985 3140.36766666667 1262.44842876088 1779.48302650452 1110.645 1270.11111111111 2026.70909090909 3296.41746826172 3229.28653687697 2732.10617370605 2182.10333333333 1399.89333333333 3067.84363636364 2160.610875 5071.11136363636 3716.8965 7826.65 3961.75692307692 4374.55085714286 3070.77353515625 14771.6329025269 40675.2503888889 38443.8933333333 30937.3168945312 34772.9563005235 34038.198 [M+H-H20]+ 771.537 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M757T199 10.9982139460573 0.000248385555041963 0.00216450216450216 0.00115095224431623 0.00565386624040257 1 1 1 1.39843031416808 Sc:Vv 0.370661691876732 0.236745341973648 up 14810 M757T199 757.244554839511 757.242551163155 757.25522846652 199.094 177.137 225.594 29 21 6151 4442.8433 4196.64177499166 13028.2020774664 5398.36407692308 6720.83683268229 11549.351125 12088.2031219512 20328.8201111111 19522.641 24933.11625 42937.8378235294 24821.325862069 27870.530345716 22701.1906666667 5838.745 2120.38680952381 16519.7233448276 3594.66184210526 1428.40888888889 10634.946875 20324.4367741935 162836.807587786 78278.73 137395.094320611 58883.3521333333 62685.5084444444 46 6 29 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M757T40 43.9513764121709 7.49151722810091e-07 0.00216450216450216 2.29968062795777e-05 0.00565386624040257 1 1 1 2.0567459168064 Sc:Vv 0.18656771341714 0.134388497653818 up 14803 M757T40 756.551116689145 756.545069150139 756.556556672953 39.896 36.778 43.356 23 23 310841 12172.3922222222 11199.0424736842 2687.36166666667 3970.962 3617.39113540649 6343.4025 18265.215 12974.896646163 18305.6754375 12718.1846153846 14654.6354375 13765.4046153846 13387.6815789474 10073.0369525486 24064.4061538462 11529.3111818182 35268.8631578947 24986.3775 22323.616 12069.4268421053 150650.366666667 419700.080911111 353949.243333333 215222.140229508 506798.326470588 236254.627666667 [M+H]+ 755.545 10 8 655 TRUE FALSE 1 score{0.9984}adduct{(M+Na)+}name{PC(16:0/16:0)}labid{S0151} 0 1 1 PC(16:0/16:0) HMDB00564 Lipids and lipid-like molecules C00157 63-89-8 452110 0 - - 0 - -
M758T39 40.3321873333052 4.02329220085112e-06 0.00216450216450216 6.97667351112192e-05 0.00565386624040257 1 1 1 2.06238248239162 Sc:Vv 0.195905706695476 0.1236609103126 up 14811 M758T39 757.554080932873 757.54409682791 757.556626730918 39.286 36.778 43.356 23 23 123460 6796.088 3933.291375 993.844475746155 1907.821875 1230.72 2378.5725 10744.146 6655.18145454545 8439.1502 7117.45411764706 6963.23539733887 6123.50294117647 6474.15384615384 6207.06307692308 11389.0753846154 5392.77409090909 9014.25206666667 12260.3422222222 12107.6655 2952.58909090909 77387.4070588235 180346.88465625 154401.6608 102939.310913793 216557.270666667 119493.698555556 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 1-palmitoyl-2-α-linolenoyl-phosphatidylcholine;1,2-dipalmitoyl-phosphatidylcholine CPD-8159;1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE 0 - -
M759T342 140.150682650203 9.39807048979867e-06 0.00216450216450216 0.000119837488841862 0.00565386624040257 1 1 1 2.23002967494768 Sc:Vv 0.356425651379487 2.74714284912207e-08 up 14815 M759T342 758.865076983719 758.861256787785 758.869624984423 341.869 339.672 343.009 15 15 22512 243.33017245206 89.5433044433594 101.998496315696 1446.21333333334 494.324905395508 200.32373046875 2785.94076923077 6876.92174999998 8805.92160000003 5031.68399999997 5138.18499999998 10044.5835 6641.502 6055.75777777777 41.2290926846591 507.220581054688 62.192305131392 344.650314331055 229.765365600586 82.4316609700521 57763.36 85127.8308695651 33282.5271428572 34654.9816666666 52052.6618750001 79128.4533750004 [1497][M]+ 171 3 37 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M759T41_1 15.7503070245444 0.000279115738971897 0.00216450216450216 0.00124930539381661 0.00565386624040257 1 1 1 1.80165001752838 Sc:Vv 0.290611140303546 0.169855689479626 up 14814 M759T41_1 758.566210181213 758.56236705603 758.572914779474 40.581 36.361 43.356 23 23 75152 27203.4277777778 7015.98130434783 3773.678125 1994.33333333333 1498.39257965088 2446.99275 14079.6929473684 9545.9294117647 12314.4327222222 8326.98818181818 9936.13999999999 8509.24235294118 8352.08294117647 4506.85405731201 27624.15 11763.0334472656 39771.1570370371 31297.2915789474 21553.1221052632 15905.808 56346.0916666667 111030.677790698 140423.57 60257.2444444445 142171.026470588 75666.7181875 [1496][M]+ 10 2 124 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine C04873
M759T508 12.0623794747783 4.49581011218287e-05 0.00216450216450216 0.00034145503545823 0.00565386624040257 1 1 1 1.54986215871533 Sc:Vv 0.280670894744634 0.147536045703277 up 14816 M759T508 758.934962131702 758.932232473777 758.93966218152 508.098 503.785 511.808 16 16 2941 461.692977905273 0 192.604427631085 853.034497070313 319.883731418186 979.023324148996 12596.18575 8931.44447368422 9629.27195999997 8234.12611111115 7559.37799999999 6334.83619999999 7158.99187499999 4433.84727272729 1515.69177246094 370.134207589286 1162.83387683687 1354.83683333333 700.317993164062 1387.36 13201.395 10671.7716521739 4527.66666666667 4793.5477777778 4022.01815 4446.09945000001 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M75T176 0.0784379341191003 0.000176377949244571 0.00216450216450216 0.000894651427225733 0.00565386624040257 1 1 1 1.68038602413078 Sc:Vv 0.869187411189522 0.276208429898459 down 33 M75T176 74.9300537829591 74.9287252715445 74.9309804231172 176.4525 169.789 178.992 14 13 1537 2675.4388 2013.86142857142 812.672727272725 1698.15294117647 3054.492 1459.87333333334 6912.026 1577.27133333333 1771.00866508484 450.480270385742 357.542371749878 1939.69842529297 3977.48892647879 0 3211.439 1766.072 1463.95846153847 2868.30839029948 5568.26781818182 2883.66847058824 1228.4113407135 0 186.863108317057 0 0 0 [M+Na]+ 51.9403 [M+H]+ 73.9223 9 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 Cr3+ CR+3 5 Chromium;Chromium;Chromium;Chromium;Chromium C06268;C19161;C19368;C20294;C20295
M75T360 0.156949893405862 0.000737604220973413 0.00216450216450216 0.00262867924400862 0.00565386624040257 1 1 1 1.28187789338749 Sc:Vv 0.27423248187477 0.227423874217388 down 36 M75T360 75.0625221982906 75.0618459495383 75.0633982156793 360.323 357.54 364.767 14 14 1514 2030.2857142857 1075.59 2495.483 4646.41822814941 5227.27300000001 5959.03999999999 3097.19314285715 4176.28465576172 2607.5535 2417.29114641462 2467.834 2924.66666666665 1485.9557142857 2262.246 1445.80555555556 1966.66802509014 2659.27 2520.08792332241 3922.65206666667 3802.37953333334 792.060903695913 741.161311848958 209.621416364397 177.82069514348 603.081634521484 0 [2][M+1]+ 51 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M760T342 25.118447544829 0.00026416407975676 0.00216450216450216 0.0012061270235729 0.00565386624040257 1 1 1 1.73248731830893 Sc:Vv 0.435225015976602 3.73763145260429e-07 up 14821 M760T342 759.867858682808 759.864210693262 759.871636576666 341.975 339.532 344.353 13 13 5810 0 44.0553741455078 99.3548838297526 712.264 83.6577758789062 78.21533203125 672.816000000001 1454.58649999999 2228.39400000003 1463.87699999999 953.763519287109 2937.53571428573 1714.04797363281 1780.17200000001 54.9447021484375 37.5049438476562 0 0 55.2087910970052 32.4396769205729 15872.4733125 20079.292 5890.52163636369 8184.47142857145 10848.3025 15803.7783333334 [1497][M+1]+ 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M760T41_1 12.4203072078136 0.000522280983016138 0.00216450216450216 0.00200865473252232 0.00565386624040257 1 1 1 1.73086473579835 Sc:Vv 0.307990086887584 0.232737273024142 up 14820 M760T41_1 759.570103000234 759.568745271238 759.578819568788 40.581 37.888 43.919 17 17 29165 13856.41975 2266.168 924.293464115688 722.85179574149 659.255446213942 1016.9854989733 5085.612 3803.41133333333 4560.25680003447 2281.53407233102 3557.73893814087 4069 2086.27533667428 2426.55354475975 8722.37983333333 3712.108 18766.216 17819.352 12647.8941176471 7721.795 17493.841 40542.1092105263 56617.8 23113.9336 57288.2 29684.749 [1496][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1-palmitoyl-2-linoleoyl-phosphatidylcholine CPD-8158 0 - -
M761T329 9.32902165918578 0.00317567300079433 0.025974025974026 0.00817525453696932 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.38762819421127 Sc:Vv 0.243637788807336 0.177096845896996 up 14827 M761T329 760.879774246546 760.873703012878 760.884749764865 328.799 325.002 331.456 14 14 1465 387.613487243652 629.129875000002 141.684322357178 536.464881896973 154.700493706597 342.299999999999 2521.0245 2037.40546671549 1447.83692307693 2110.91461538462 1674.32022772895 1464.24879286024 1787.58955555556 1045.37866666667 819.574192047119 487.506225585938 637.440000000001 642.045374999998 193.005485534668 466.544136047363 3998.50659999999 3967.61607692307 3653.36836363638 287.904632568359 4816.17411764706 3781.88666666667 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M761T341 174.759980892575 1.9191751580154e-07 0.00216450216450216 9.86878534129147e-06 0.00565386624040257 1 1 1 2.37332248893886 Sc:Vv 0.305848431540305 1.86117155696289e-08 up 14826 M761T341 760.863587860371 760.86065156828 760.871698044808 341.312 329.593 342.358 13 13 12980 177.979382324219 123.026633522727 642.625799560547 306.937726338704 88.7850619229403 191.543640136719 1662.09484615385 4311.03836842106 3983.15656389509 3324.10363636362 4013.97652173912 5605.73475000002 3085.81090909093 3999.34246153849 768.090909090909 176.502352627841 334.531622314453 134.550170898438 106.609039306641 266.015439120206 36094.2514285715 51986.8325652173 16413.5953846153 19228.4748 26524.53 44787.4628571428 [1497][M+2]+ 171 3 145 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M761T379 0.136256487007517 0.000485837574159175 0.00216450216450216 0.00190336299879687 0.00565386624040257 1 1 1 1.38661067319116 Sc:Vv 0.106347817999025 7.39633319096521e-07 down 14833 M761T379 761.259999499643 761.258230984763 761.26466557808 379.17 377.823 380.147 13 13 5977 5918.71874999999 19927.254 25963.1772 12348.7290666667 11766.777 9104.08479999999 6379.13700000001 6973.96333333335 6919.42704144646 6146.24460000001 5210.78470588238 5845.57588235293 6036.64947368422 4978.53192857142 1201.46428545784 1637.74744729435 3436.56099700928 3561.19107235179 1365.51045735677 3359.2511435116 2718.48175048828 1352.57740020752 5289.94974517822 827.863510131836 4519.20185852051 2827.10229492188 97 2 15 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M761T40 6.81536045350614 0.0025458138478499 0.00432900432900433 0.0068870532464729 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.6153843173472 Sc:Vv 0.290156427097585 1.10714265975074e-07 up 14825 M761T40 760.578503249458 760.575371824731 760.584338099871 39.624 37.308 42.666 21 21 23071 16103.4408 1942.25017755682 773.270140647888 712.059753417969 643.45880577781 1785.36 5579.00121428571 2674.22654545454 2445.245 2734.12533333333 3156.68571428571 3206.826 3229.30704975128 2714.54945454546 5707.24875 5995.4806 9018.06315789474 9445.86 7691.27616666666 3230.99 43105.8992941177 38464.4961333333 31963.7379473684 16305.42775 20776.2766666667 22161.2170625 [M+H]+ 759.58 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M761T497 9.75255742863618 7.19504199561055e-05 0.00216450216450216 0.00046787670764598 0.00565386624040257 1 1 1 1.43736501471151 Sc:Vv 0.193869173181805 0.183474845960618 up 14830 M761T497 761.172769346847 761.167188091227 761.176785994185 497.47 492.542 500.106 25 25 30329 6473.6821875 3266.51649999999 8079.3105 1365.11299999999 1907.22379999999 4101.34615384615 17245.0333333333 9944.3442 10818.7369411765 11828.9616428571 12382.18472 16169.4447058824 15595.4025 13999.5947333333 880.339263157893 2640.38530769231 2590.20105263157 1574.10194117647 3117.90570710835 2285.35714285714 59401.5627368421 111849.424736842 38160.6016842106 43674.1313684211 61167.3813333332 54469.2851578948 [1501][M]+ [M+K]+ 722.21 144 6 153 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M761T509 7.22547397971209 0.0040283549714957 0.00216450216450216 0.00990823627612447 0.00565386624040257 1 1 1 1.22404386421435 Sc:Vv 0.499605265999054 1.46395583214033e-08 up 14828 M761T509 760.927520304685 760.921012237676 760.930480476478 509.2665 506.967 512.856 16 16 5468 99.898796081543 1297.81318359375 994.032287597656 879.926465715681 211.536608014788 785.029715983073 31386.8586666668 16315.32315 14009.8096000001 14790.9244210526 11705.3957142857 16682.3864444444 17613.3232941176 2191.51500000001 1777.13783665707 1431.8692 3042.62400000001 672.911109924316 278.55029296875 1736.80999999999 16689.7233333333 10535.45088 2539.52600000001 7222.09799999999 2213.26923076923 958.245461856618 [M+H]+ 759.913 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M761T516 0.048557328966399 0.000285429649406728 0.00216450216450216 0.00127245648630095 0.00565386624040257 1 1 1 1.83126190829652 Sc:Vv 0.253572465304963 0.152930455473661 down 14835 M761T516 761.326663505889 761.32321769161 761.329800741318 516.274 506.716 517.743 13 13 1708 2014.95157894738 1093.20909090909 1587.79756164551 7197.44914285714 2432.31683333331 3987.39319999999 3768.27272727267 2853.35128571429 2087.66400000001 3180.39399999996 2562.80953846155 1599.93680000002 2176.46099999996 2252.67272949219 1527.50350952148 0 1702.07387695313 0 170.90322043679 990.568615384614 796.90478515625 54.9609375 77.8291168212891 70.5860392252604 205.567520141602 25.4482828776042 151 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M762T497 5.68749404844482 7.36988034052923e-06 0.00216450216450216 0.000102895297569656 0.00565386624040257 1 1 1 1.19759615015531 Sc:Vv 0.212085431765277 0.20728092082812 up 14836 M762T497 762.176658258216 762.173428389972 762.181790020911 497.3255 492.542 500.045 20 20 9732 2735.10429999999 873.222222222225 2464.56066666666 2498.69864169034 2748.39363514293 2117.83525 5470.23878571429 2623.27 3631.45411764706 3695.76480000001 3642.61 4730.87692307694 4457.42727272727 4606.52857142855 1381.25225067139 886.58000000001 718.333333333341 1538.57387131911 728.814697265625 2244.60736083984 18259.2417857143 32661.9264705882 12065 13542.4624545455 21022.5466666666 18340.3997368421 [1501][M+1]+ 144 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M762T503 0.0521975553617939 1.69753695958113e-06 0.00216450216450216 4.06485356237047e-05 0.00565386624040257 1 1 1 1.79085068643887 Sc:Vv 0.163332703050083 0.105024277048474 down 14838 M762T503 762.349764473527 762.343309860234 762.353650732854 503.0085 500.658 508.204 16 16 2392 17306.1359814815 5294.30588235293 8972.71752631579 10732.9258333334 4005.45220833333 5136.58638095238 4889.87373333332 5298.47231578948 4451.51400000001 3925.11046666667 3205.81723529413 3830.328 3337.65087500001 4311.1824 711.039138793945 1350.13606172449 1309.72121294807 726.627578735352 1514.47094117647 3737.98996153846 980.971457088695 856.662705365349 464.674891421669 517.841175624302 290.39740708295 596.568359375 142 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M763T479 11.8158991391073 1.2533396948952e-06 0.00216450216450216 3.27612376084256e-05 0.00565386624040257 1 1 1 1.33332420830218 Sc:Vv 0.389978425931146 1.0080749657234e-08 up 14840 M763T479 762.940673672766 762.938342769211 762.945012482028 479.401 474.206 505.038 25 18 3934 2370.47672729492 643.1026171875 933.527742919922 2425.64430769231 1891.12051645915 2196.26935546875 10052.3027368421 15888.9067741935 18367.7565333333 20350.6988235294 18419.6769655172 28362.1154594594 24841.6428518519 7462.42711111114 1679.95407692307 640.718627929688 1107.21518961589 1739.96899999999 366.831666666666 1613.6453904372 35705.054 36274.7450980392 13700.456 8661.35942105263 12964.16 15948.889 [M+Na]+ 739.957 120 1 79 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M763T493 15.9294231022399 1.91238636286207e-05 0.00216450216450216 0.000188781918288576 0.00565386624040257 1 1 1 1.5748830391125 Sc:Vv 0.258744708562553 0.263050410825405 up 14841 M763T493 763.188152689899 763.184494939546 763.19150711315 493.152 488.167 496.157 24 24 50145 3854.61527272727 5071.79626923077 6526.34842105262 2125.61636363636 1048.36581818182 2257.28 25773.1275789474 12959.0732142856 13681.492631579 12716.4662105263 17377.3579999999 21576.725375 21078.0089473684 16137.7909473684 1470.41505882353 2227.01666666666 2525.27663230896 1370.35138298483 947.715000000003 1947.31476923077 99719.9188421052 173476.601894737 30419.0571428571 57909.8019500002 61736.425263158 70899.4128000001 [1501][M+2]+ 144 8 93 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flavonol C15582
M764T415 13.0259080498435 0.00011411026588788 0.00216450216450216 0.000649090162275811 0.00565386624040257 1 1 1 1.65334903880651 Sc:Vv 0.12410743600714 0.124491052671513 up 14847 M764T415 764.414902206712 764.410440545914 764.419290596895 415.2 411.279 416.002 14 14 4024 0 289.750413161058 0 214.463731032151 188.833312988281 186.980438232422 3599.630875 4549.45066666664 3209.49833333333 3165.35076923076 4224.97777777774 3648.41866666668 3950.72228571429 3456.69999999999 575.953176645132 1098.27505962665 1134.51448440552 416.562528170072 509.634907313756 446.869835486779 12193.6399999999 12836.6185625 2590.72 12105.64 6666.75333333335 8566.29384615384 [1504][M]2+ 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M764T465 6.71529663663522 3.12744759078252e-06 0.00216450216450216 5.95938433141493e-05 0.00565386624040257 1 1 1 1.29938530770186 Sc:Vv 0.0869057082449379 0.0560664009717197 up 14846 M764T465 764.243757363572 764.240234190678 764.247519582671 465.22 445.378 467.429 18 14 3261 1558.49951171875 1587.29582868304 1675.80921128217 977.055139160156 777.207454427083 1307.95333251953 4081.67999999999 4403.05125000001 4398.37929411765 4200.83626666667 4414.2113076923 4566.4266666667 5150.14499999998 3876.06369230769 800.716859705308 776.256992594401 847.886496988932 1023.08372497559 493.230600357056 618.974885828355 13985.3482758621 12172.302 8123.44478947367 11083.336 12859.4161 11127.5652 157 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M764T477 14.120975251155 2.97565164390955e-05 0.00216450216450216 0.000259530685292616 0.00565386624040257 1 1 1 1.46348596690682 Sc:Vv 0.417191681434149 1.17663740693778e-08 up 14843 M764T477 763.942353544954 763.938469487893 763.9442444121 477.294 473.575 480.667 15 15 3718 1104.65677642822 271.463019053141 451.303757324219 1539.26719970703 801.458890279134 1917.33802668254 5238.36113043478 9647.95617391304 12322.5382222222 14267.8455652174 13471.2220909091 19483.1191739131 17579.85535 6056.93699999998 1569.95386363636 231.717409574068 670.5517578125 1088.47342173258 730.216206054688 792.679174804687 23761.8516176471 19880.0499655172 14719.4075869565 6838.42060714287 10779.2861538462 10075.6739130435 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M764T493 13.9916904276263 3.74617877715056e-06 0.00216450216450216 6.74484286109635e-05 0.00565386624040257 1 1 1 1.45834567070114 Sc:Vv 0.308771603620036 1.53774482737962e-08 up 14844 M764T493 764.192309521637 764.189282157963 764.196917450201 492.6645 488.167 494.649 18 18 15275 987.487499999993 1698.29999999999 1554.50454545455 641.772615559896 711.344543457031 1428.93610273089 9393.22760000001 4350.15000000001 3883.078 4358.21176470587 4653.26688235295 5797.14294444443 6475.04941176473 5016.39833333332 382.453233506944 672.461 944.103515625 266.653881835938 249.263350637336 734.450439453125 28997.38175 53113.8444210526 9513.2324 17374.6848888889 18134.636 23594.5455263158 [1503][M]+ 85 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside CPD-7151 1 Pelargonidin C16349
M765T415 11.1329213226809 0.00104401019029955 0.00865800865800866 0.00342483038500714 0.0176845392272772 0.944444444444444 0.75 1 1.50013497222804 Sc:Vv 0.175247863566242 0.113141331199657 up 14849 M765T415 764.916498496028 764.913009288388 764.919123456163 415.14 411.989 416.047 13 13 4261 0 86.7885360717773 225.52518081665 0 200.85717010498 181.662368774414 3384.24675 3068.89944444443 3112.85425000001 3464.25714285713 2420.93999999999 3064.94785714286 2153.30400000001 2157.00500000002 238.038024902344 424.240173339844 0 69.3866664341518 296.55570602417 152.952270507812 9348.28076923075 9590.62421428572 797.080239432199 7799.06999999998 4487.61600000001 8622.5192 [1504][M+1]2+ 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M765T477 12.3878237149091 0.000167450616370159 0.00216450216450216 0.000861582886942653 0.00565386624040257 1 1 1 1.38309981164996 Sc:Vv 0.565059420129241 0.0844070230638925 up 14850 M765T477 764.939591981668 764.935178570155 764.941950049669 477.2905 474.206 480.177 14 14 2647 381.38691295277 268.825936057351 407.290573783543 1418.63716059146 836.747005115856 1717.31962724165 5711.27700000002 10479.589870287 16109.6262352941 12337.45535 14650.6026666667 20142.5695652174 31329.3913043478 6616.25025000002 1474.27434331721 344.991509755453 214.715478515625 973.512397072532 865.143951416016 710.069142857143 26349.8503529411 20801.695652174 10945.0451578947 15228.709 10939.5820833333 6617.35125000001 120 1 106 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M765T493 12.4368343693751 9.93449000669388e-06 0.00216450216450216 0.000124125484502358 0.00565386624040257 1 1 1 1.43037355872662 Sc:Vv 0.273410699210611 0.272817648890334 up 14853 M765T493 765.190608971353 765.187304828392 765.195662257216 492.805 488.167 503.387 17 16 7607 1329.83355712891 670.437683105469 1218.04220377604 319.22546005249 482.952821731567 519.751068115234 3926.01028571427 2241.95155555556 2063.44981818183 2845.85293333333 2077.82142857142 4100.68307999999 3288.329 2534.969125 430.719999999998 462.216796875 562.714653015137 61.2413671156939 343.470251464844 347.383000000001 16056.6514736842 28955.0879999999 5280.22893617021 9323.74683333335 9648.97600000002 11970.2644444445 [1503][M+1]+ 85 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Quercetin C10175
M766T313 0.229239946054536 1.32831567406951e-07 0.00216450216450216 7.96291856000057e-06 0.00565386624040257 1 1 1 1.25739873669256 Sc:Vv 0.315652199592844 1.22240478274402e-08 down 14859 M766T313 766.205306169043 766.19898302551 766.209453459521 313.3565 311.146 320.054 20 20 7177 29845.0592631579 15036.29875 17748.5868421053 15163.9954285714 21107.5341176471 14882.80256 15136.4755263158 20028.82895 16530.1005 11156.5315789474 8797.03166666666 11598.84 13705.42275 6853.03952205882 10627.1935 4708.58169999997 10572.8727777778 7993.59545454542 18106.8878461537 18811.2694736842 9815.11620914235 6614.31976497875 5901.96570362764 5415.78853333334 5136.63319905599 7491.64617919922 [1506][M]+ [M+K]+ 727.24 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dihydrostreptomycin;Dihydrostreptomycin C01280;C04458
M766T476 14.6478889424646 1.96081398771468e-05 0.00216450216450216 0.000191576271325481 0.00565386624040257 1 1 1 1.43605108991145 Sc:Vv 0.506480801544886 1.31264218522907e-08 up 14858 M766T476 765.94042706073 765.936373138517 765.943414686318 476.214 474.206 481.952 13 13 1470 372.181021950462 202.999165852865 0 657.838266123896 395.980122884115 215.079845081676 3441.77454545455 3473.66142857144 5484.43070000001 7361.84482758621 7682.46285714284 9252.4352 11804.6071428571 2613.37500000001 1029.75864045516 0 78.5265299479167 518.690501819957 203.998046875 141.251467497452 9616.65900000001 10202.6391428571 4930.68607142857 6936.1363235294 5271.38041176471 7746.0532894737 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M767T261 34.3646141061685 0.000371921249201726 0.00216450216450216 0.00155545175101849 0.00565386624040257 1 1 1 1.73024503260609 Sc:Vv 0.472999852425201 2.19831574460099e-08 up 14865 M767T261 767.251040981137 767.249129468217 767.25324471135 261.432 251.578 264.124 20 13 48015 4736.06339937098 5066.64303970337 1928.17607116699 3041.83413314819 4691.65283203125 4762.49028320312 10218.3804705882 34438.0456111112 60549.5955937499 48750.6399999999 51264.4253333335 34952.0048888889 26759.0127857143 70254.6180000003 4665.60501480103 1603.84685872396 4107.58615112305 3295.24551391602 4808.30439249674 3528.98420333862 31093.65875 146261.850263158 415315.740631579 29333.6835714287 128136.387588235 71806.5454285715 [M+K]+ 728.288 42 9 147 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M767T346 101.231060390254 2.69940450741631e-06 0.00216450216450216 5.43434008400117e-05 0.00565386624040257 1 1 1 2.04731121296008 Sc:Vv 0.322658003928657 0.0790944861272558 up 14862 M767T346 766.968358126568 766.963222981692 766.974216470389 346.361 342.892 348.984 13 13 5810 98.2708363252528 218.636447482639 239.182250976562 565.2659962972 225.136029411765 48.3071645100911 10996.0419523809 12177.5347826087 8092.128 7909.93973420796 7484.93355000002 9119.94635294118 6619.29882352941 3096.78125000001 495.233100043403 65.6733618842231 121.501525878906 33.7237396240234 71.3715972900391 373.448811848958 21163.37355 26141.9625000001 7457.11111111111 41366.1480000001 7613.02500000003 12299.6 [M+K]+ 728.008 [M+H]+ 765.964 4 1 61 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M769T373 0.242844800323799 0.000787225549308073 0.00216450216450216 0.00276262037841066 0.00565386624040257 1 1 1 1.09059033296598 Sc:Vv 0.357139310026563 0.210759503320538 down 14869 M769T373 769.134505206513 769.130324241793 769.139558485845 372.79 369.438 377.634 19 19 3076 15956.28 10552.6785714286 8801.69089508057 8630.3064 14042.7876818182 8877.31460000003 6785.293125 5503.82933333334 6332.45 3464.48165130615 4531.28846153845 3229.73155555556 1950.18399999999 5849.28400000003 5107.29130434782 4014.29092889083 8281.595 14542.3066666667 9166.42124999998 16107.1255555556 4992.44933333332 1946.50778198242 2234.5825138092 7798.98166666665 1537.31518173218 3310.60358810425 [M+K]+ 730.172 3 1 39 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M769T441 0.216829037927432 0.000250325210589091 0.00432900432900433 0.00115686851450312 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.18713862198988 Sc:Vv 0.295856698511006 0.252024154592825 down 14871 M769T441 769.369104328478 769.362589980208 769.373072170973 440.784 423.237 442.864 13 13 1908 9020.36044444445 8393.50575000001 6519.88149999999 8886.19428571428 6119.45480000001 2673.97812500001 3936.72884210527 5172.63760655737 4990.23433227539 5288.98177422418 1996.66457142857 3644.76741176471 3536.91153333333 5756.78857421875 1719.40845336914 1940.34842857144 1761.28937988281 740.028269958496 544.568939208984 1816.51166666666 1684.95774332682 5419.73819986979 2011.66722347862 1211.71455891927 2054.46174960666 2995.27284410265 96 1 14 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M771T40 5.25257462695441 0.000146714833520081 0.00216450216450216 0.000783487279068867 0.00565386624040257 1 1 1 1.20464360498536 Sc:Vv 0.263746559275968 0.174773017045352 up 14874 M771T40 770.527364746213 770.518150251375 770.532203559996 39.5065 36.778 43.356 18 18 13057 1091.68453788757 3046.56 740.082600911458 1046.24324846268 2005.6980099678 1719.64285714286 1673.729 2382.6 1777.5312 1528.72638702393 1080.95 1519.315 1868.36714285714 2483.11033333334 4225.12742857143 1344.82658004761 2408.81049394608 5454.50785714286 2584.25666666667 813.133130073547 8990.03063636364 20459.226 15894.3766666667 13504.5482142857 26879.832 15935.5102666667 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M773T313 0.198855221455272 0.000106262348034009 0.00216450216450216 0.000617256139246959 0.00565386624040257 1 1 1 1.15987777315113 Sc:Vv 0.435064199156621 0.0249984009430746 down 14885 M773T313 773.206483900115 773.200862592049 773.208388165831 313.0305 311.114 315.235 20 20 53618 127068.8294 63364.6403333333 62945.9090909092 47514.2024 98019.6919999998 35284.4657142858 26833.3304999999 36756.6796875 47306.8118750001 54217.97675 40617.5976470589 31025.6946153846 22837.3246111111 8470.85052631577 18425.2538333333 10157.3053846154 23430.7717647059 7665.51499999999 106071.422727273 75170.2932105264 14359.2642333984 9039.34182739258 6771.04517008464 9295.80573381697 6696.97758178711 7930.5137512207 [1511][M]+ [M+H]+ 772.197 36 9 289 TRUE FALSE 0 0 1 0 - - - - - - 3 quercetin 3-O-rhamnosyl(1->2)glucoside-7-O-rhamnoside;quercetin 3-O-gentiobioside-7-O-rhamnoside;kaempferol 3-O-β-D-glucosyl-(1->2)-glucosyl-(1->2)-β-D-glucoside CPD-15021;CPD-15024;CPD-8068 1 Kaempferol C12635
M773T40 13.9741404909636 9.32627740459405e-07 0.00216450216450216 2.70473918662102e-05 0.00565386624040257 1 1 1 1.67482789285235 Sc:Vv 0.273435545752082 5.42034040834057e-08 up 14882 M773T40 772.54380979725 772.535143968586 772.549696180457 39.697 37.262 43.356 22 22 15201 1265.61180877686 2626.029 985.138997395833 1643.98857142857 1870.0242 2290.80666666667 2380.119 1812.3588 1363.74367904663 2542.27111111111 3266.662 2920.88285714286 2713.665 1837.55 5551.855 3398.76257171631 5108.66785714286 9259.96714285715 5287.0092 2022.75 12032.352 20601.01275 23851.4466666667 21452.992 28854.2323529412 26194.1549333333 [M+H]+ 771.537 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M774T313 0.280465281116993 5.11288314929067e-05 0.00216450216450216 0.000370937826209167 0.00565386624040257 1 1 1 1.02556815540919 Sc:Vv 0.379154228604161 0.130128601461981 down 14889 M774T313 774.20872153572 774.204647140714 774.214569727643 313.482 311.114 322.136 21 21 18918 45207.4512499999 26745.6122142857 32890.1266666667 23279.2433333334 38807.6758000001 19096.3812 14926.8741818182 14514.5730555556 26626.2576923077 21214.011 21769.412631579 14048.0694117647 11410.3838333333 7593.74558823529 11768.689875 8569.21388888887 12091.8862608696 6584.5156806497 41776.566 39614.4505263158 9078.48727077908 3793.33333333333 4926.08744000001 6200.08039048139 5925.52606201172 6091.81164211697 [1511][M+1]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 quercetin 3-O-(3',6"-O-di-p-coumaroyl)-glucoside CPD-14984 0 - -
M775T240 0.232133195228565 0.000223800093288975 0.00216450216450216 0.00106829788745371 0.00565386624040257 1 1 1 1.09133306434802 Sc:Vv 0.239456065972965 5.66904915497927e-09 down 14898 M775T240 775.381356373564 775.378822088276 775.386619379255 239.99 224.754 243.862 31 22 4254 5477.80710526316 7906.09751999999 17219.0568181818 10928.7889333333 6068.412 7574.58301785714 11514.283 8215.28977272726 7609.83999999999 8616.80538461538 8239.89888888889 9402.38687999999 13409.3684933333 6328.38057894737 10482.285 6087.21673584906 29058.57 2779.08074951172 17659.104047619 7080.54421212121 4073.30909050835 5304.903125 3311.81505467342 1825.76282352941 3869.2325 3305.64535522461 [M+Na]+ 752.392 65 3 19 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M775T263 0.3062417084325 0.00264770575056497 0.00432900432900433 0.00708767680086347 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.05561901245504 Sc:Vv 0.321701721766389 1.49637532497398e-08 down 14897 M775T263 775.334677754157 775.331263875301 775.339032956416 262.7895 260.415 264.572 20 20 7023 17102.8995789474 9104.13517647059 8400.51384615386 14933.7505 25618.5430526315 7444.70872727275 4299.29142857143 5508.25400390625 4899.97749999999 3174.76516113281 3258.49944999999 6916.84326666668 6895.28000000001 3330.15368270874 6609.47347058824 6459.15963157895 5685.88690909092 12001.3713913043 12366.7768636364 8462.74946666668 2653.70659828186 4066.54604085286 11913.2057142857 5562.50701904297 3061.38654545455 3792.61528571427 [1513][M]+ [M+Na]+ 752.347 19 2 56 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M775T504 0.199330701473357 2.00751788904525e-07 0.00216450216450216 1.00864905220107e-05 0.00565386624040257 1 1 1 1.15984496620151 Sc:Vv 0.510409059006287 0.193705966428606 down 14891 M775T504 775.023826482777 775.019983513346 775.026444434894 503.503 500.658 504.445 17 17 2169 5270.82000000001 2927.12566666665 2485.384 2784.03999999999 2806.08299999999 3692.89454545453 2159.87199999999 2906.76825000002 2062.178625 1060.575 1322.41033380682 1881.4796 980.779629794034 290.550706129808 3932.28875 4775.75230769229 9142.37599999999 3737.47138461538 2922.016 6009.08023529412 594.731253884055 404.071914672852 229.135331217448 401.432434082031 267.623931884766 183.836364746094 84 1 45 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M776T263 0.269877055183395 0.0016856982744123 0.00432900432900433 0.00497084389572748 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.01584933624934 Sc:Vv 0.423791110878223 0.131943378533563 down 14903 M776T263 776.337267885147 776.333209603632 776.341039116092 263.252 261.115 265.23 13 13 2838 7099.62000000001 4766.06209090909 4463.40416666667 8801.74349999999 12366.3233571428 3044.45949999999 2286.21250000001 2146.17744954427 2123.52325 1119.01772562663 1732.39883422852 4015.87959999999 3147.20348011364 1345.97660064697 3882.28985595703 4159.18 2022.15953480114 7227.40199999998 10739.2027931035 6667.924875 1326.12511698405 1687.54557291667 2238.34330749512 2378.78053422408 1664.66124999999 2296.98452540806 [1513][M+1]+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M776T487 3.81886207653208 0.001427829265088 0.00216450216450216 0.00436479164577214 0.00565386624040257 1 1 1 1.04555793820778 Sc:Vv 0.201740517882953 0.169924793019091 up 14902 M776T487 776.191167848938 776.184224304142 776.193441958207 487.1835 481.628 489.355 24 24 10078 4517.99230769232 5635.12172222224 8504.84705882352 2381.61027272727 1591.78409999999 3770.92692307692 16124.8127058823 11273.7996874999 9170.74799999998 9603.30299999999 10696.96 9925.41176470586 10950.1331875 8219.34805263158 4184.65439999999 3352.40000000001 3191.45314285714 3473.36578947369 894.640930175781 2483.26179953182 22699.153125 40466.8988235293 9481.69199999999 13634.4 12916.02 18381.2131764706 [1512][M+1]+ 132 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M777T399 0.262916639568122 0.000951760799848714 0.00216450216450216 0.00319436246754819 0.00565386624040257 1 1 1 1.22432910008535 Sc:Vv 0.303121939173148 9.02458365807301e-08 down 14906 M777T399 777.086511268117 777.080984770501 777.093860887422 398.6835 395.963 405.737 20 20 3417 5842.52853333333 3925.2985714286 5313.57140808105 4904.59124999999 6505.80555555555 6248.06690909088 4719.04860000003 4277.6237487793 4937.01518249512 6348.4596 5029.76 4791.14850000001 8444.55545454547 8440.48333333332 7851.86599999999 4141.19250000004 3381.93749999998 9345.61200000005 7166.35349999998 4179.5382352941 3162.46169026693 3930.17249999999 1521.312 5447.11999999999 5041.36628723145 8012.16000000003 [M+2Na-H]+ 732.108 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M777T41 5.96606380257015 6.41574476126428e-05 0.00216450216450216 0.000432263101193032 0.00565386624040257 1 1 1 1.19989940450612 Sc:Vv 0.145139631802581 0.0834228630638873 up 14909 M777T41 777.30635831244 777.301067192721 777.310563387808 41.1375 39.372 44.786 16 16 4520 1986.86172954853 523.857594229958 1092.0767387977 918.973106971154 1424.005859375 2233.81661048302 7360.6 6886.82057142857 5711.17511764706 7074.132 5509.15518181818 6803.4 5597 4509.42825 816.432580947876 321.821066049429 4764.42555555556 1110.65679344764 217.614805368277 4276.47272727273 11865.4617391304 9873.34033333334 8176.594 5833.28488235294 6553.96947368421 9592.17764285714 [M+K]+ 738.347 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M778T482 4.58369623110371 0.00128974678732505 0.00865800865800866 0.00404253611799002 0.0176845392272772 0.944444444444444 0.763194444444445 1 1.0001903314732 Sc:Vv 0.175872175092553 0.134702733400516 up 14913 M778T482 778.207644339721 778.204954212006 778.210653152075 482.329 475.176 495.915 33 26 28509 9694.27792857137 18915.3254736841 22050.9869999999 5370.22786666667 6307.82727272728 7394.5 51193.1264210525 37716.2246000001 39023.9166666667 32070.353 36558.9508695653 31458.1010526315 37228.0755 27286.6735294117 5058.53441176472 5810.50166666666 10361.8666666666 4833.469875 1174.41990909092 3261.47266666666 88553.5630000002 121743.265473684 20910.1825 40036.2541764707 30739.844 64971.5431578947 [1515][M+1]+ 131 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M779T314 0.228226926994991 0.000258357311896999 0.00216450216450216 0.00118513730627117 0.00565386624040257 1 1 1 1.11665371352034 Sc:Vv 0.606151577797964 0.130743275291573 down 14918 M779T314 779.200049469726 779.195702244464 779.205475333258 313.62 310.414 318.097 17 17 14900 40041.5399999998 11287.4145454545 19009.4283 23912.4034285715 24520.7476923077 11578.4385833333 6917.65099999999 12034.2982749939 8718.37790476192 11397.1324882507 11853.6673684211 9719.83915384617 11467.2845 30796.0986666667 14621.3525390625 4804.89846153844 9035.17407836914 2823.5287142857 40895.9280000002 14655.5500000001 15125.3052631579 9926.44312500002 6844.95303344727 11043.9822265625 6625.44981193542 10077.0842895508 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 kaempferol-3-O-gentiobioside-7-O-rhamnoside;kaempferol 3-O-rhamnosyl(1->2)glucoside-7-O-rhamnoside;isovitexin 2''-O-β-D-glucosyl 7-O-galactoside CPD1F-431;CPD-15023;CPD-18169 1 Ferrichrome C06228
M779T40 198.522321900768 2.24651172425153e-08 0.00216450216450216 2.96766722944104e-06 0.00565386624040257 1 1 1 2.4689552290652 Sc:Vv 0.195977757328235 0.107848463856335 up 14914 M779T40 778.535361973975 778.530739350889 778.540731381734 40.1275 38.428 44.66 20 20 189096 1244.5576 1954.0728 820.631827267733 982.0269501426 1294.72969360352 987.798944854736 9285.3668 7112.80714285714 8681.415 7329.96 6732.425 7254.093 5077.725 5185.882625 5456.44285714286 2305.195 11712.5275 5835.071825 4014.35470268943 2823.36082458496 89327.67575 292644.151894737 314399.778333333 258383.775391304 277725.150102564 207039.218648649 [1516][M]+ [M+Na]+ 755.545 10 6 426 TRUE FALSE 1 score{0.9981}adduct{(M-H+2Na)+}name{PC(16:0/16:0)}labid{S0151} 0 1 1 PC(16:0/16:0) HMDB00564 Lipids and lipid-like molecules C00157 63-89-8 452110 0 - - 0 - -
M779T482 4.60620146735975 0.00117432813697281 0.00865800865800866 0.00375382705448323 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.04773690413291 Sc:Vv 0.173001683236735 0.137915755066964 up 14919 M779T482 779.206470699413 779.203280713021 779.21107384876 481.989 475.176 497.644 27 24 16063 3638.52222222223 9362.22187499997 12652.222375 2721.44883099724 3141.73358730159 3595.66666666667 24944.0011578947 19418.8297777778 18065.1167857142 16719.2461052631 16451.675 15597.7529411764 18925.7778461539 13195.0505555556 3211.46719999999 2623.1425 5332.53814285714 1375.056 754.886564366958 2952.486 44372.7635294118 60779.5181578946 10433.1357222222 19461.1880555556 21546.1215 29379.7394444444 [1515][M+2]+ 131 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 kaempferol-3-O-gentiobioside-7-O-rhamnoside;kaempferol 3-O-rhamnosyl(1->2)glucoside-7-O-rhamnoside;isovitexin 2''-O-β-D-glucosyl 7-O-galactoside CPD1F-431;CPD-15023;CPD-18169 0 - -
M77T43 0.0896192513558312 0.00025566743319117 0.00216450216450216 0.00117421069508746 0.00565386624040257 1 1 1 1.37102037739596 Sc:Vv 0.21563935371443 0.0648990098132223 down 38 M77T43 77.0162646820617 77.0159732297544 77.0165794372629 42.958 40.215 62.956 32 22 143137 596778.671931034 135970.10325 491597.28 177133.352666667 384388.410580645 90370.8413333333 686959.794580645 638572.645740741 463732.831533333 637101.35 630147.233333333 415769.5438125 365639.857142857 627135.413793104 1405946.31226923 587442.945882353 154358.601538462 73900.6050714286 492364.277333333 221388.901333333 12052.0018194289 11259.136149025 93172.93565625 15028.9412231445 12667.0656477276 33412.6150666667 77 18 345 TRUE FALSE 0 0 1 0 - - - - - - 2 thiocyanate;isothiocyanate HSCN;CPD-19512 2 Thiourea;Thiocyanate C14415;C01755
M780T314 0.175445994397167 0.00308124828642301 0.00216450216450216 0.00799166911614281 0.00565386624040257 1 1 1 1.36192450192203 Sc:Vv 0.615157886539562 0.239606500979409 down 14923 M780T314 780.200203375169 780.194624159267 780.203917692357 313.814 311.114 315.232 14 14 10945 21504.78 12023.5676470589 13502.818 17691.325076923 17352.2720555556 11412.3246153846 6476.91794117648 5173.17522116268 9314.86141967773 9164.19636363637 7117.03299999999 8444.09652631577 9875.38339999997 23846.092 10253.1930541992 3775.65644444443 6038.14557266235 4178.88582229614 29618.8546153846 13721.3850650787 12202.350567627 6917.1965675354 4558.75845336914 7804.47056884766 851.424000000003 7526.63997650146 [M+H]+ 779.193 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M780T40 70.4401276305936 4.95150265172597e-06 0.00216450216450216 8.00754012054226e-05 0.00565386624040257 1 1 1 2.26425446321522 Sc:Vv 0.285157887273604 0.187706760271339 up 14920 M780T40 779.540755126549 779.536141874929 779.545768406768 40.108 38.354 44.106 15 15 76328 1022.96338891983 0 663.510394096375 547.721765041351 922.883926391602 688.395020484924 5901.397625 3169.72366666666 3489.59831068251 4604 3526.38 3333.944 3176.576 2212.99804115295 3664.815 2660.16448736191 6767.27714285714 2250.0498 2197.91086578369 2005.22025775909 44735.909 133224.52032 149720.393076923 128815.714451613 122242.176394737 101427.485395349 [1516][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 1-α-linolenoyl-2-α-linolenoyl-phosphatidylcholine;1-palmitoyl-2-α-linolenoyl-phosphatidylcholine 1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE;CPD-8159 0 - -
M781T40 95.2731254477124 1.3096054457937e-07 0.00216450216450216 7.96291856000057e-06 0.00565386624040257 1 1 1 2.27577728637831 Sc:Vv 0.303320698030197 0.265428982241188 up 14925 M781T40 780.550665840435 780.547254247466 780.554888701621 40.147 37.888 44.106 21 21 140569 2964.392 2419.86452553489 573.657117843628 1008.47432639382 1674.21594238281 1730.6993303299 12369.2157692308 5876.78266666667 6978.7874 7471.33285714286 5152.61999999999 6419.678125 7224.41999999999 5305.4775 15761.0885714286 4702.21636363636 36717.37125 20113.6941176471 10398.9249473684 10264.8 64507.1786666666 186890.057333333 285463.731809524 172276.050483871 240158.959111111 147195.559 [1516][M+2]+ 10 4 376 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M782T41 53.1404676532795 2.60828770983523e-07 0.00216450216450216 1.14691026002372e-05 0.00565386624040257 1 1 1 2.05203702972743 Sc:Vv 0.379219925541013 0.0824018304662632 up 14930 M782T41 781.555315641168 781.553391770925 781.558606284269 40.798 37.888 44.106 13 13 63172 1388.93432617188 833.866561889648 550.826076507568 668.293304443359 1077.58417807685 1396.70442695618 5718.21583333333 3668.58125686646 2967.1248 3165.08 2227.17187627157 2116.58199240945 2445.41865081787 2024.39188270569 6976.174 3164.38484115601 16057.558 11774.14 4939.48306274414 5375.47333333334 28634.8666666667 72726.3537 121586.601888889 73042.92225 91023.547 66546.921 [1516][M+3]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 1-linoleoyl-2-α-linolenoyl-phosphatidylcholine;1-α-linolenoyl-2-linoleoyl-phosphatidylcholine;1-palmitoyl-2-linoleoyl-phosphatidylcholine CPD-8093;CPD-8090;CPD-8158 0 - -
M783T39 35.4892192065315 7.52765093197731e-05 0.00216450216450216 0.000481636069898481 0.00565386624040257 1 1 1 2.03962551238733 Sc:Vv 0.195828730346034 3.5569665337771e-09 up 14932 M783T39 782.565291775938 782.555683632378 782.568995644869 39.117 36.238 43.356 22 22 102889 5853.331 8542.6 553.330503702164 2449.64583333333 2167.9654 3610.24 12584.6979375 12152.8642857143 10851.8598125 8893.64444444444 8236.81888888889 9376.44444444444 8656.78641662598 6477.3064252068 30941.5542857143 10365.3584 46253.9966666667 32680.6819868088 23001.5111111111 14199.9366666667 117611.272 204826.5039375 256111.676052631 123159.193684211 143024.035860465 130680.109488372 [M+Na]+ 759.58 8 7 295 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M783T508 10.1960266579581 0.00147779359020158 0.00216450216450216 0.00447678929141974 0.00565386624040257 1 1 1 1.47308228624916 Sc:Vv 0.268272183406677 0.043815796139003 up 14933 M783T508 782.896146022548 782.893065040115 782.901122913082 508.424 499.414 511.595 14 14 2070 206.917236328125 477.412246040676 51.7503847868546 869.314169491039 95.7164611816406 793.829861111111 6852.23285714289 9690.96631578952 8048.69999999998 7358.87679999998 5448.29999999999 7407.94227027026 7801.42555555557 3189.19279999997 1479.42268172554 251.913293135794 1788.3722485994 384.593399850946 0 515.627065429687 11131.6023181818 11196.2374615384 3306.47084999998 8101.27184210527 2370.95788235294 2531.088 [M+Na]+ 759.913 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M784T314 0.0514571666343361 1.07753266713834e-06 0.00216450216450216 2.91902109851277e-05 0.00565386624040257 1 1 1 1.75450907202539 Sc:Vv 0.331090386899964 1.26486727776521e-08 down 14937 M784T314 784.190819919929 784.18248387379 784.19493185325 313.644 311.838 319.324 18 18 24553 59189.9920689655 16657.7039999999 17298.2126363636 20959.10375 47444.0999999998 17720.1485 6245.05418181817 6790.94154166668 8386.8439411765 8605.74746153844 5823.83999999997 6811.77600000001 12517.5927272727 4359.97835998535 4236.1962857143 2984.44598999023 5598.86088867187 2753.6134552002 52636.1005000002 18162.2860487805 4725.82038574219 4436.1950600364 1799.34631578947 2243.60716666667 3219.26447088068 5255.52631578948 [1517][M]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M784T40 41.3325789082869 4.47489098019887e-06 0.00216450216450216 7.5051773543792e-05 0.00565386624040257 1 1 1 2.01639186143032 Sc:Vv 0.273941282961115 0.254332544742296 up 14936 M784T40 783.569637428566 783.560532835729 783.573843782643 39.8635 35.708 43.356 20 20 47874 2346.04176470588 3391.27966666667 554.256972757975 2068.51845550537 992.6328125 2512.40028544835 4914.95454545455 4247.82636363636 4551.12672727273 4449.22461538462 3606.98891666957 4195.695 1499.6 3254.89689007927 12554.4569230769 3928.12538461538 19970.18605 12945.3577777778 8300.71230769231 7233.35625 53940.6646428571 101591.355139535 120959.313333333 54952.7382352941 65015.0484473684 55086.1034594595 [M+NH4]+ 765.543 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M785T298 9.96191269198239 1.33576611277168e-05 0.00216450216450216 0.000149853074311609 0.00565386624040257 1 1 1 1.42635819487503 Sc:Vv 0.157404400050989 0.130977676576162 up 14946 M785T298 785.281092103245 785.276676544149 785.283316264487 297.659 290.586 305.745 15 15 5417 3532.38903808594 1578.96466666666 2299.30406188965 772.312927246094 1259.6875 936.695724487305 8068.64530000002 8300.74010526318 6595.58309523809 9538.00303448276 6974.33000000002 6128.77300000001 7399.05722222221 5859.33205263158 1620.33205694901 346.369489167866 1786.33860778809 547.432082326789 540.534937808388 896.100872802734 18282.2213333333 26154.5959756097 29262.2047619049 17896.7156296296 13237.172125 12561.2752941176 [M+Na]+ 762.292 53 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Patellamide C15735
M785T313_1 0.11462976680486 0.00195359552754273 0.00216450216450216 0.00559250611573408 0.00565386624040257 1 1 1 1.47301080684231 Sc:Vv 0.575869833514772 0.218715094196595 down 14940 M785T313_1 784.69175230738 784.688912614343 784.693656036781 313.204 311.433 315.235 13 13 28125 54229.2472857137 16018.2575 14586.66 19329.9787142857 41028.9000000001 14780.266 4481.965 3187.98120117188 8395.35846153845 7703.98199999998 4412.35428571431 4750.92950000002 2941.83096313477 361.06196085612 3009.11790974935 893.826812744141 1284.33000691732 694.271189371745 45136.3685000001 12436.2378750001 503.254272460938 213.281097412109 0 474.414868164063 207.774775187174 831.987426757812 [1517][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M785T37 11.8841918517494 5.24224892253348e-05 0.00216450216450216 0.000377422661250619 0.00565386624040257 1 1 1 1.55048877500956 Sc:Vv 0.169395554510934 0.112472255153132 up 14939 M785T37 784.576815481269 784.572916717767 784.583938340106 36.588 34.675 56.273 27 26 104659 8118.712 25093.2857142857 3501.321 8179.4875 5257.46933333333 12409.218 14675.7188571429 12405.0545833333 16305.2276363636 11070.6678571429 12955.9 10451.35 9956.34327272727 11674.4718461539 68743.5925 24178.1963636364 32729.1066666666 50131.2444444445 51350.7647692308 8468.005 73313.0131578947 154515.54015 262241.380944445 122601.703866667 163197.5625 155237.182533333 [1518][M]+ 60 11 552 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M786T36 8.79409279448673 0.000253117562749373 0.00216450216450216 0.00116564950460023 0.00565386624040257 1 1 1 1.41372046353463 Sc:Vv 0.310361916986979 0.210183163706741 up 14947 M786T36 785.580154252774 785.577939389056 785.588284977164 36.361 34.074 40.563 25 25 48199 4703.4 10756.883 1123.56968688965 4237.93309090909 3023.30909090909 5629.5 10087.9065 4545.023 7482.493 4880.85500000001 5150.55800000001 4470.75714285714 5063.15 6491.70500000001 32807.3953846154 9820.85000000001 15464.2584615385 24089.72 22898.1428181818 4339.545 35792.53125 68752.7829473684 119842.5116 49133.1731428571 75228.3346666666 63653.5562 [1518][M+1]+ 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M787T36 8.43440024040825 0.000775481757650614 0.00432900432900433 0.00273301529517334 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.43981131700908 Sc:Vv 0.171171395261414 1.56951632448091e-08 up 14949 M787T36 786.580978755844 786.576724699462 786.586434778907 36.118 34.192 40.35 22 22 12656 0 5031.08775 392.125047956194 1592.96 1978.87090237935 1801.6015 2744.5208 1918.329 1516.0768 1959.26333333333 2088.518 2037.78622222222 2274.35 1656.92181818182 10071.6657142857 3627 3979.65000000001 6604.875 8195.84509090909 1609.43 6601.65683333334 21458.0970306396 37607.2850526316 17583.4257333333 25603.032 18264.6555 [1518][M+2]+ 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M787T466 3.60620600094839 0.00131696941251521 0.00216450216450216 0.00411032901060294 0.00565386624040257 1 1 1 1.10514541833705 Sc:Vv 0.281098419518595 0.284992375279743 up 14952 M787T466 787.209197874927 787.206934752543 787.21151867716 465.983 441.467 470.177 38 26 50276 43711.3449 59244.757142857 87770.2934736843 19108.9560555555 24701.080625 45400.463111111 152248.1382 89109.3476 85905.6338571427 73092.00075 68238.7243478261 76341.2742857145 118007.4933 90801.4127142857 44265.6826969697 27083.06921875 32906.4507692308 25780.9262857144 19822.5178461538 48815.3580869564 209082.728571428 254590.291428571 179325.1878 222351.9025 273018.302510638 238381.923809524 [1519][M]+ [M+K]+ 748.245 [M+Na]+ 764.22 64 20 274 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M789T41 19.9457569796901 2.15978191446625e-06 0.00216450216450216 4.58349385710825e-05 0.00565386624040257 1 1 1 1.79843759064226 Sc:Vv 0.253399654627051 0.258404817881201 up 14956 M789T41 788.539866779255 788.533389802222 788.544156430234 40.682 39.182 44.106 14 14 14257 616.152009963989 537.90265083313 318.189833164215 758.124476841518 1041.244 1611.5175819397 974.592 1809.05642857143 1018.2262928009 1619.4225 1874.5325 1074.77664099799 1556.34142857143 1460.7012 575.848852539063 1279.18371200562 2352.88333333334 2184 1310.40027236938 1205.17570877075 15079.7445333333 27027.7106666667 18923.3447368421 24038.2594074074 33218.0848695652 16993.3090909091 [M+Na]+ 765.543 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M789T460 6.01889712027643 6.83841986338774e-05 0.00216450216450216 0.000450668735055211 0.00565386624040257 1 1 1 1.20711090739274 Sc:Vv 0.172225159198917 0.170022236268569 up 14960 M789T460 789.224583534375 789.220623959659 789.22805994033 460.263 445.589 463.856 40 26 61384 14262.973 25050.1953333333 26490.2155789474 11376.4484615385 7560.28259999997 23560.2825517242 53650.8440000001 47481.615 52663.8863999999 48619.9578947369 73557.0506666666 45460.7685 54983.1450000001 47685.7741764706 13161.5614285714 6018.70666666667 11716.1868421053 15475.4185714286 5049.38736842104 3660.05440000001 151680.331578947 216386.576 76766.7200000001 177735.715578947 88346.5916666666 138714.17368421 [1521][M]+ [M+K]+ 750.261 [M+Na]+ 766.235 54 6 83 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M790T315 0.254659624604816 0.00498634395827321 0.00432900432900433 0.0117486873211748 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.02196317911435 Sc:Vv 0.339303302406387 0.251370590438686 down 14964 M790T315 790.242881177166 790.238443485316 790.244874713444 314.92 312.722 316.645 15 15 27652 31198.8599999998 13993.7142857144 99259.1808235294 23884.6999999999 28089.9276923077 14588.6503749999 14710.0015384615 20345.048 13760.075 15442.6383333334 11589.8923076924 10386.1726666667 12469.5078776042 4537.31500000001 7157.34232657296 6461.5434773763 6323.8570719401 5588.47427368164 7708.65008326939 8613.03509928386 13472.2985294118 6113.58678947369 4500.23203531901 7167.38167027065 3448.10416870117 6245.10209350586 [M+NH4]+ 772.197 36 3 213 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M790T460 6.40581109614394 0.000371983792278864 0.00216450216450216 0.00155545175101849 0.00565386624040257 1 1 1 1.3428635671509 Sc:Vv 0.18683881209148 0.142335665011121 up 14963 M790T460 790.2278474682 790.224584333806 790.232300338113 460.407 440.706 463.377 34 24 19044 6515.528 5661.99368421054 10484.7209473684 3170.09021759033 1787.51525 10416.9762162162 20532.5843478261 24429.002 17052.0902857142 15479.2263157895 21734.8625365854 14625.9199999999 16616.98555 14744.7497647059 5634.09112500002 3051.66476190477 5019.23225184849 3367.16875000001 1983.04870588235 4318.05276000001 47409.3179166667 66651.7829411765 26414.08 62293.4794117648 31613.8026315789 45769.8757894735 [1521][M+1]+ 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M792T313 0.201932203939798 0.000821477810095541 0.00216450216450216 0.00285068317983863 0.00565386624040257 1 1 1 1.03082509698792 Sc:Vv 0.605757980402439 3.01068907586984e-08 down 14973 M792T313 792.181468675525 792.17866784595 792.189160766473 312.929 311.114 315.235 17 17 31867 81484.196923077 26671.9529999998 20629.6200000001 21926.7074285714 70829.3020909091 30076.2224999999 25140.8223076923 26417.1506666666 18517.9796363636 9198.28705882354 9150 11204.8976470588 6220.09269127479 4036.10368092855 6154.83014285715 2468.82499999999 6490.84331249999 3442.36038208008 73082.4125000002 26905.0941176471 4969.86200205485 5364.00446111506 3075.11437988281 4357.05688476562 4147.37777005709 4916.02054595947 [M+H]+ 791.176 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M793T313_1 0.0507005990875936 4.18257172761771e-05 0.00216450216450216 0.00032722514045272 0.00565386624040257 1 1 1 1.76762842729944 Sc:Vv 0.779425339225139 0.198780810144455 down 14976 M793T313_1 792.682225271819 792.675258996013 792.684978791786 312.8605 311.433 315.235 16 16 21193 61769.6697777778 20866.8879999999 15968.975 14452.7206249999 51157.3019999996 24291.0366666666 22758.3023076923 23497.7428571427 11293.2542857143 7084.47253846152 5019.30000000001 10465.0989230769 3827.02779006958 866.670303344727 2905.72199999998 1908.54234695435 4610.02260000001 1403.48446655273 55293.4967000004 19240.7247142857 2033.18023681641 234.630546569824 207.3371925354 665.147838592529 190.862182617188 550.564651489258 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M793T313_2 0.187938277331438 0.000155906608316088 0.00216450216450216 0.000819032168888403 0.00565386624040257 1 1 1 1.14645070444244 Sc:Vv 0.443799021932443 0.0290611742672932 down 14978 M793T313_2 793.181979508362 793.178516484319 793.187258595025 313.3915 303.576 317.263 18 18 12286 34975.7121999999 12575.2717058823 9337.68000000003 7067.1074 27546.4433333331 12417.1740000001 16078.9211764706 16911.1351111111 11070.7848 7631.61363636364 5021.58 6737.18571428571 9213.01238095238 5803.06565348307 7689.89479064941 4069.12832845052 13521.5905454546 1989.229 31269.7302500001 23508.5639 9853.89440307617 6249.5301574707 5223.06951141357 9259.05981818182 5654.62047386169 6911.21292114258 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M794T407 14.0709215481079 7.84885993755128e-05 0.00216450216450216 0.000496390781526575 0.00565386624040257 1 1 1 1.6459996614467 Sc:Vv 0.196975323483696 0.0827194921988863 up 14982 M794T407 794.220119744858 794.216384400463 794.224489979479 407.481 403.363 409.755 13 13 4784 963.052883148193 681.301966349284 761.406994987937 879.602077708525 202.063607608571 194.75053136489 4698.32366666667 5884.73384615384 4685.62516666666 4888.88685159122 5345.44363636363 5502.58200000001 5986.59619230769 7756.16000000002 952.052980211046 722.561096191406 922.19374593099 312.989059448242 0 1792.78979312672 13767.7955 9227.51250000001 18201.84 9995.43470588236 20464.3755555555 15849.6692307692 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M795T313 0.142307658576809 9.0958285558432e-06 0.00216450216450216 0.000117511851814472 0.00565386624040257 1 1 1 1.37340700633928 Sc:Vv 0.235605694290725 0.0936825104054876 down 14985 M795T313 795.178965088513 795.172106689419 795.184771571523 312.8605 297.383 319.324 24 22 42630 112535.780357143 42951.5454375001 40312.9329999999 49633.5618181816 85792.7399999996 44960.2229999998 19390.405125 16404.3488 24669.2305789473 21903.48 19230.2576470588 24428.2464999999 25008.2711666666 11270.37875 38494.085 10607.0400000001 13414.044375 7035.65625 118043.154076922 55967.0183684211 27800.4708251953 9180.72167205811 5285.3698348999 8176.68 5446.77354240417 7777.33136842104 [1523][M]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M795T337 10.3791965118362 4.01618046216303e-06 0.00216450216450216 6.97462831516259e-05 0.00565386624040257 1 1 1 1.45274330814796 Sc:Vv 0.388081000790594 0.207579436628726 up 14983 M795T337 794.925143763697 794.922576503019 794.932836187312 337.361 330.176 345.047 23 22 5126 1961.01715384615 1224.64908854167 3922.50833333333 1361.29149999999 1694.6875 1771.92 4195.198625 3934.18896775019 2103.04033333335 4321.79969565218 4030.6824 2259.06166666666 1847.96800000001 1475.71666666667 3788.70559999999 3184.29066666668 3911.03999999999 437.367106119792 305.501620822483 3270.205 12477.5 29305.0448125 7102.63542857143 21100.5298064516 10999.12 14198.8015384615 78 2 82 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M795T427 15.0597205745707 0.000109611789303968 0.00216450216450216 0.000629743667711961 0.00565386624040257 1 1 1 1.70608343370513 Sc:Vv 0.233450814298089 0.0421629818673149 up 14987 M795T427 795.229911508158 795.227973839202 795.236202451975 427.44 424.925 428.508 13 13 4101 153.197224934896 209.103442382812 166.012547084263 217.882311139788 0 300.001760629507 3070.08 3955.46746666665 5672.35408333336 5196.73444444443 5199.44000000001 3227.15088888889 4474.5769304548 5290.29286666667 3088.3729422433 688.999603271484 555.881002987132 935.780933925084 78.4742228190104 4137.94560359075 19940.9384705883 17892.588 5438.83363636363 9446.14588235295 6217.22416000001 10661.9161904762 108 1 42 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M795T513 0.0983908572478542 0.00574888613792686 0.0151515151515152 0.0131728034152419 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.26746556287768 Sc:Vv 0.502794086890106 0.290351849192362 down 14986 M795T513 795.188155721365 795.181368668527 795.190833931037 512.781 511.013 514.147 16 16 5810 4086.16000000002 4026.40399999999 710.208827427455 16381.9963076923 7897.53366666661 11185.7814166667 12246.1173333333 6469.56369230765 5676.45039999999 4329.52310000001 6452.55466666667 5298.27521428571 4093.10629411763 1745.60614285717 752.126399999991 617.594512939453 11303.85 887.287939453125 819.264010342685 4682.65416666665 355.959228515625 562.132516479492 365.213312322443 213.96337890625 0 574.995365397135 [M+H]+ 794.176 6 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M796T313_1 0.0825297926455478 0.00128791026243687 0.00216450216450216 0.00404191849271787 0.00565386624040257 1 1 1 1.51173155539119 Sc:Vv 0.477052498778244 2.19342743462349e-08 down 14989 M796T313_1 795.676873511799 795.674533108832 795.684372497866 313.342 296.733 315.235 14 14 19644 44128.2728571428 11899.69125 11080.343 15266.1252857141 33450.7588571427 14848.6590000001 2930.66666666665 2497.32378768921 3487.13028571429 4961.44415384616 3580.16454545455 4702.90000000001 5015.27600000003 173.327008928571 3650.81128801618 642.176055908203 1545.31688690186 233.487592424665 54605.8117500002 16920.4244 1435.99679129464 175.84530203683 0 660.241584777832 206.993416922433 405.403900146484 [1523][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M796T313_2 0.0957147011225769 8.27412131027737e-05 0.00216450216450216 0.000515248115704084 0.00565386624040257 1 1 1 1.56070403522741 Sc:Vv 0.276799002336282 0.187966365926833 down 14991 M796T313_2 796.179875051265 796.175758997338 796.182778067841 312.554 305.992 315.235 21 21 30022 78520.1878666662 25567.2600000001 25482.6642857143 29496.4363636363 59370.9919999998 29499.7441724138 9613.20950000001 8121.16644444445 15990.4021538461 14294.4305263158 11281.38 15559.4952941177 14541.1199000001 8001.752 12648.6308235294 7657.06666666666 7727.65333333333 6884.31484848485 75954.0240000005 33906.7323333334 6789.3292427063 1103.23500000001 3056.4776957194 4949.68566894531 1713.60666666666 5025.9044602338 [M+H]+ 795.171 38 1 284 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M797T337 9.70523271019981 0.00139543447855199 0.00865800865800866 0.00429254923190366 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.4658241729352 Sc:Vv 0.434275842283007 0.0484978841504829 up 14994 M797T337 796.926935618171 796.91768409867 796.929574516729 337.086 330.816 344.447 14 14 2392 753.171428571432 1301.03070623224 2548.28571428571 873.767999999994 869.277500000006 654.639981356534 1124.78399999999 1053.96137288411 829.555958339146 1402.63982919546 1823.60749230018 2331.96534615385 1242.81628672282 574.446082481971 1705.95876923078 1999.45272727273 2484.47999999999 937.6318359375 0 1504.85999552409 5493.41103448276 11613.6198888889 633.910322922927 5171.97942857143 2616.52833333336 5366.86666666666 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M797T40 16.3966673192123 4.17096983496977e-05 0.00216450216450216 0.000327150911608529 0.00565386624040257 1 1 1 1.76606460209949 Sc:Vv 0.164781612036617 0.154348284042286 up 14993 M797T40 796.541781756434 796.536410128063 796.54591338819 39.8235 37.755 43.356 14 14 8520 1424.37569618225 174.707874298096 348.125477382115 449.347752162388 1208.156 832.444498697917 2200.205 1609.874 2484.99528571429 1721.49322891235 1664.4862 1893.97499084473 1926.98 1566.809 7358.60666666667 7346.67729949951 2640.51493617467 3183.03460439046 4364.62566666667 2211.32844216483 9626.80833333333 8500.84126826695 20509.5771428572 12913.6227272727 16245.7821428571 17906.569 [M+Na]+ 773.55 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M799T258 0.172696585080756 5.57943292015686e-05 0.00216450216450216 0.000393505655922521 0.00565386624040257 1 1 1 1.34398102297675 Sc:Vv 0.308216230751848 0.123994195706585 down 15009 M799T258 799.333457936861 799.327555245644 799.338111034262 258.433 250.371 260.804 19 18 3686 10394.51385 14760.9251612903 10120.6776 23667.4771428572 27294.1036363636 22704.171875 7350.88800000001 5436.74625651042 5888.14167567568 8069.76233333332 7528.7351820204 10059.2226341463 10462.0285714286 12680.26276 13390.1543448276 9432.48399999999 8572.92624999999 16367.1465333333 22248.127 8880.5325 3888.28735351562 5749.79773536095 2645.77250000001 6938.52969106038 9255.98601663524 8862.33772622385 [M+Na]+ 776.347 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M799T339 11.5194715068713 3.76318982609994e-05 0.00216450216450216 0.000304290390546472 0.00565386624040257 1 1 1 1.48515836039424 Sc:Vv 0.318823834711694 0.117651942890958 up 15005 M799T339 798.917275173446 798.914628978358 798.922248230868 339.1955 336.002 342.355 14 14 1969 311.099670410156 176.043472290039 1139.06298489041 289.34091796875 177.472644042969 294.443298339844 564.033600000001 1181.19749999999 1210.09777777778 1832.43046153846 1616.78892307692 1991.9895 1578.51999999998 1463.1923076923 378.10361735026 207.33984375 271.05803765191 41.4729858398437 0 66.0105102539062 5217.14307692307 5838.48000000003 2224.875 4776.71192857142 2990.60263157894 5652.24375000001 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M799T39 4.16556561490887 8.81962803217129e-06 0.00216450216450216 0.000115599071097255 0.00565386624040257 1 1 1 1.1136275032855 Sc:Vv 0.256111704506513 2.04003631099507e-09 up 15002 M799T39 798.555433538954 798.544824537647 798.559256363726 39.479 36.238 42.666 17 17 6493 1296.18313162667 1868.48142857143 1454.87075805664 755.600999999999 1131.204 967.207999999999 948.547555555556 1249.65408325195 1418.91375 1465.72571428572 1331.6445 1318.34373931885 2134.620698452 1755.40664672852 3581.29777777777 2940.1425 4707.572 5163.73333333333 4802.69441666667 1706.44526481628 9811.638 13877.007 14260.6303253174 10861.1590909091 9279.56860460554 13030.7738461539 [M+K]+ 759.58 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M799T447 0.0751212052251229 0.000205485519618239 0.00216450216450216 0.0010003698774955 0.00565386624040257 1 1 1 1.55326507190088 Sc:Vv 0.309676549358192 1.54788570108397e-08 down 15010 M799T447 799.377957616145 799.37441929921 799.38149500877 447.334 444.308 448.199 15 15 2192 1650.13190460205 10322.1875 4339.98066666666 6101.36437500001 2160.1496480306 2779.44 2619.18675000001 4105.68888888888 2934.67605882353 2247.68127272726 2357.537 3118.72500000001 3083.855 5047.342125 2929.09666666666 1358.3932800293 4779.40380952382 813.2484375 1587.11614285714 1480.59818929036 442.441271972656 270.97688293457 948.740978240967 1018.21734978171 470.040411812919 613.955208333333 28 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M801T38 4.15280620882213 0.00491596176336232 0.00432900432900433 0.011615145187269 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.14295221315029 Sc:Vv 0.318004746405551 0.264198586482076 up 15014 M801T38 800.570601189857 800.565429859619 800.576452818019 38.046 35.894 41.79 23 23 7233 340.650483131409 4670.72 880.876909044054 1354.474 2035.645 1979.714 4072.3634375 2579.7345 1594.524 3371.33333333333 1862.28783333333 1850.212 2907.41333333333 3248.01 8634.19999999999 4896.86166666667 6852.6 7800.96272727273 8197.85209090909 1208.48141098022 7227.84166666667 12099.7195 20944.0750833333 13600.192 15608.69 18902.547 [1527][M]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M802T38 7.69245990385351 0.000619009508248996 0.00216450216450216 0.00229870334443571 0.00565386624040257 1 1 1 1.37864318092189 Sc:Vv 0.484015305077192 9.76731384421561e-08 up 15022 M802T38 801.574961032851 801.567948686471 801.578382314049 38.48 36.022 42.489 18 18 4256 173.723693847656 2525.6175 0 663.395102364676 1505.49 1502.63666666667 1240.824 747.155164991106 376.199328899384 1057.502 1636.10166666667 622.688837528229 1244.16 430.439482552665 4306.87833333333 1912.9534 3524.46666666666 3845.4 3637.0806 491.345073699951 5159.63999999999 8267.57825 12427.8181818182 6925.72727272727 7985.76454545455 8970.47 [1527][M+1]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M804T313_1 0.149831675092536 0.00102828571393814 0.00216450216450216 0.00338358666072506 0.00565386624040257 1 1 1 1.29950235402334 Sc:Vv 0.552878972477123 0.244936739645195 down 15036 M804T313_1 803.665947510928 803.661631094604 803.6687299148 313.0305 311.146 315.926 16 16 18348 38435.928888889 9905.2296 8851.53566666664 10776.7974999999 28957.1664285713 16244.9837142857 7467.70272727278 3212.00307692306 5418.46149999997 2590.22392578125 2094.6088888889 6474.32755555559 3890.36645454546 958.649169921875 4248.39461111111 1499.68417697483 2436.30933333333 457.903015136719 45371.1786000003 7780.9452631579 1249.31581420898 854.865214029948 0 797.742821587457 0 724.493760850694 [1533][M]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M805T345 95.1264450751789 1.52715431957059e-05 0.00216450216450216 0.000163970350093072 0.00565386624040257 1 1 1 2.13375776948542 Sc:Vv 0.327264810486418 0.186751619003723 up 15041 M805T345 804.926603725242 804.920143890697 804.931888683766 345.106 341.622 348.984 13 13 5126 578.497348561006 36.5134762034697 50.9438620174632 597.910537719727 76.3631896972656 140.035071877872 6679.93384615384 9509.48380000001 7124.87600000001 3995.19933333333 5639.32034999999 7060.4005 5758.8747845818 2786.37200000001 282.094263413373 213.152973848231 110.320739746094 123.140689247533 45.1881677964154 199.9169921875 21810.6630555556 29023.6761904762 5523.69076923078 44276.9861538463 11414.6424 16603.6986111111 [M+2K-H]+ 728.008 [M+K]+ 765.964 4 1 49 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M805T414 40.79196449734 0.00313257432616155 0.00216450216450216 0.00809265575756566 0.00565386624040257 1 1 1 1.52335013294103 Sc:Vv 0.123740030460147 0.0789033951123737 up 15045 M805T414 805.250332704541 805.246897631319 805.252022147509 413.5215 396.393 414.601 14 13 39131 666.478057861328 804.388217323705 1287.22323303223 1217.77751882453 942.496916118421 880.643426192434 27336.1103750001 30632.0547586207 24910.7965714285 32068.6644230769 26086.05 25428.9815789474 24108.9978947368 32112.527368421 605.20826640882 412.843485514323 1282.92455037435 646.236713610197 1111.88906699733 1011.37583414714 128472.022105263 112417.568210526 3941.55132159065 23731.0443333333 6080.16666666663 49588.9068421053 55 5 27 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M805T460 8.06122399439618 1.70781302016735e-05 0.00216450216450216 0.000175751186851284 0.00565386624040257 1 1 1 1.31122276977488 Sc:Vv 0.0596169152786835 0.031232031338992 up 15043 M805T460 805.198105905197 805.194550541017 805.203925816437 460.138 441.276 464.759 38 24 47986 9813.33117647062 19058.46 30544.668 12232.6495102041 9430.54260253906 11031.4281875 56305.2105263158 54156.4482857144 56520.9455999998 54206.1099999999 50532.7872222221 54521.9628571429 50358.3795 45271.2824705882 5477.38285714288 4682.64001464844 6647.6611764706 4895.76941176473 3310.54436842104 6466.09115625001 144027.559047619 199595.691578948 96326.4322222223 188997.2084 132652.959259259 132468.7225 [1534][M]+ [M+K]+ 766.235 54 7 81 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Alphazurine C20336
M806T460 7.95435857083097 5.1640971199879e-07 0.00216450216450216 1.81779310897299e-05 0.00565386624040257 1 1 1 1.28937079168399 Sc:Vv 0.190676557487319 0.150281025123192 up 15049 M806T460 806.20156316051 806.19694707217 806.204549671618 460.034 441.276 463.449 33 22 13955 4633.16210526317 5707.41115789472 7170.72884210524 4135.31077357701 4083.96241344105 8336.97405882354 18277.7291666666 26589.218627451 20077.5356666667 18863.8488888889 15259.7375 19481.8138095238 16796.71755 14073.7704545454 2441.1378086635 1535.1405882353 1786.3832 2048.29636363636 1019.6401570638 2678.2152631579 46845.3756521739 65010.0704999999 44641.3630344828 60572.0338823531 39407.7036842105 46687.9866666665 [1534][M+1]+ 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M807T411 12.1620808404109 0.00153952862188341 0.00216450216450216 0.0046162300452648 0.00565386624040257 1 1 1 1.19265626056043 Sc:Vv 0.252503097815427 0.0211125886668267 up 15054 M807T411 807.256761359103 807.252990004862 807.266850491629 411.371 388.484 414.282 16 14 8282 825.220947265625 1710.14576357887 1091.5060563521 483.351244245257 1257.41 1143.254 7800.44039999998 6639.52083333334 6592.5309375 7874.49824999999 7682.47263157896 6273.91176470587 6916.32310526313 11910.0124053955 173.869315011161 115.172946166992 1078.55628237517 301.297145298549 176.1884765625 1308.32421569824 33625.8730499999 54475.5422957746 4676.64247854132 7826.1955 9751.33013513514 13820.6363157895 111 1 19 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M809T437 7.66373705219034 0.00386179346140076 0.00216450216450216 0.0095683412014379 0.00565386624040257 1 1 1 1.37393890146367 Sc:Vv 0.192993744509278 0.19191714073112 up 15060 M809T437 809.47288107165 809.469427642753 809.477376415491 436.6815 429.895 439.076 14 14 3430 289.353966346154 0 0 104.824359600361 73.4173075358073 0 3863.15100000003 3351.50436363634 4966.76923076921 3769.78399999998 4011.53333333333 2708.62857142858 4855.79142857142 3734.9115 0 0 0 51.0413278432993 144.126342773438 0 6214.2977142857 8626.87499999997 2330.60422222222 12822.4908461538 4190.27096774194 7549.28336842106 7 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M811T313 0.200348838513617 4.51622945656742e-06 0.00216450216450216 7.5529601309905e-05 0.00565386624040257 1 1 1 1.25638369681142 Sc:Vv 0.701255829777799 0.144734137086684 down 15063 M811T313 811.153592837889 811.150521426093 811.156529472809 312.6775 311.114 315.235 18 18 22539 51542.4182222221 23271.1773333334 18313.1489473685 16555.4599999999 48876.9691428571 34591.6339999998 51886.2922499999 50021.136 20040.6614545453 12091.6224 12034.6520507812 22875.417 18631.8607222222 5586.88535417829 15579.2623529411 7672.06666666663 13320.5172352941 9577.0910526316 55034.3930769232 26643.4877500001 9476.55944824219 6437.96746826172 4839.56386021205 5537.86745746319 4272.92843409947 7276.0634765625 [1537][M]+ [M+K]+ 772.197 36 2 247 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M812T313 0.147145357386209 1.37402262318508e-05 0.00216450216450216 0.000153704890397593 0.00565386624040257 1 1 1 1.4623442130798 Sc:Vv 0.654448936882218 0.175559676192018 down 15068 M812T313 812.156013495436 812.152304145725 812.163617644752 313.2175 311.146 317.935 18 18 9965 22651.2531818182 12534.0727222222 10874.3692307693 8286.30089999993 18973.4072727273 14730.1276923077 26641.8137333333 24622.5611666667 10171.5364615384 6226.25718750001 4026.11529411765 10511.4573529412 11542.9838095238 6567.35713195801 9594.74412419246 8077.47125898089 8742.27499999999 4201.04066666665 22876.9920000001 16150.0181052632 8775.72143085186 5107.25074986049 3782.9833984375 2612.50294117648 2390.26891217913 6612.66786193848 [1537][M+1]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Delphinidin;Cyanidin C16351;C16372
M813T372 0.0659063062548267 5.99903596650653e-06 0.00216450216450216 8.96196516622838e-05 0.00565386624040257 1 1 1 1.78990023775087 Sc:Vv 0.214293576175554 0.155685246689906 down 15074 M813T372 813.275402524583 813.26830089945 813.280039649625 371.904 357.444 383.476 22 18 4784 18816.1763636364 18773.232 28369.4838 19891.48352 27395.76 15981.4201363636 10215.3380952381 7340.4650526316 11242.584 7692.06285714285 7750.73333333332 5669.3576470588 8429.96 9837.24133333335 1918.30802408854 2642.12399437314 2502.19446153847 3425.47764705882 2458.34856887091 7084.24569999999 3883.8547905816 2219.69752261513 3089.72633361816 1153.21838378906 1314.53040398492 2460.90784615384 3 3 43 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 5-Methyl-5,6,7,8-tetrahydromethanopterin C04488
M815T259 0.28611193435526 0.00447182028073837 0.00865800865800866 0.0107713974678633 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.013804584523 Sc:Vv 0.71044957127082 0.1824621342736 down 15085 M815T259 815.312604767904 815.30738398335 815.318672024435 258.542 247.335 263.797 21 19 4330 9385.00823529412 25077.5127272727 10574.604 22368.6469565218 31970.9138064516 17837.3925 20463.1173333334 25664.8764 11768.2759375 7275.27149999999 7331.89550000001 7718.51294117648 6696.76433333334 1464.50701649984 9117.08809523808 10271.4429565217 18606.4465384616 10662.6130434783 18400.1257142858 13311.8220645161 4937.82483971637 1729.40930661288 6181.77474975586 2782.50814819336 3111.3002947998 4284.53076465313 [1541][M]+ [M+K]+ 776.347 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M815T333_2 8.9094816024792 7.19204033509447e-05 0.00216450216450216 0.00046787670764598 0.00565386624040257 1 1 1 1.48509435749848 Sc:Vv 0.12101174929781 0.0828571098070841 up 15083 M815T333_2 815.047284505045 815.045048201198 815.051627626855 332.948 328.896 335.009 13 13 2005 495.59317779541 486.392838911577 419.013225208629 173.901353102464 268.83403153853 1231.15974287553 2218.46400000001 2953.4349090909 2415.71489999998 2680.64053846155 2965.63936363636 2727.24654545454 2517.99979999999 2100.05357142857 763.868158513849 653.615386962891 704.042857142854 202.01220703125 0 555.490006880327 3884.18413798014 5511.44870588236 3776.62133333334 2389.25036363636 8173.45359999999 5747.10155555555 [M+H]+ 814.039 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M817T478 6.65019256162644 0.00017497415598436 0.00216450216450216 0.000890935968777878 0.00565386624040257 1 1 1 1.39067656699233 Sc:Vv 0.22371345123927 1.05784208412208e-08 up 15093 M817T478 817.218319202433 817.215921270681 817.222218906322 478.099 472.336 480.295 13 13 5408 2808.31407819475 1717.87333333333 2623.47679501488 840.208615389737 1114.05309753418 3101.71352568127 16261.0010322581 11853.7978064516 9735.25599999999 11137.7500217983 10852.3018181818 8287.88566666666 9382.27305263159 8076.70610526316 4298.23563454368 3460.02812576294 2689.79012756348 1866.63429676403 747.793887051669 13234.3399602717 22358.3494931176 21808.7409999999 16072.3584193549 15666.458 13416.1733333333 18312.2046153846 [M+Na]+ 794.229 120 9 151 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M818T302 0.327923362652105 0.00193043260366211 0.00865800865800866 0.00554052098934844 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.00028690403789 Sc:Vv 0.402351178608814 0.0980426530597923 down 15097 M818T302 818.209326477343 818.204952265452 818.212343188153 302.164 300.636 318.918 18 17 4784 8304.22422222223 11946.36 3956.50000000001 10133.6057333333 15562.1487179487 11641.1166666667 12724.9408 10131.5019 6132.29076923076 7774.78100000002 5703.31664167132 8904.67656250002 6709.24246666667 2214.42530705379 6748.48028571426 5246.40666666666 12767.0911111111 7266.25428571436 3932.82249999996 11324.6399623326 2625.41931152344 2673.52680851863 3472.80734957181 2469.31933358999 2042.84206717355 2412.41840253557 [M+3Na-2H]+ 751.244 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M818T312 0.176062641470338 3.36464991719351e-06 0.00216450216450216 6.2990746937013e-05 0.00565386624040257 1 1 1 1.27191619696457 Sc:Vv 0.194356982537904 1.19591205072066e-08 down 15095 M818T312 818.158405690466 818.153061389976 818.164751849618 312.249 296.793 317.325 13 13 3076 10232.0858571429 5176.36529411765 3582.36253846155 6881.67152941177 9324.6295263158 6707.31599999997 7199.36506666667 4984.95083333335 5321.15430123465 6140.57204328265 5154.12139020647 5303.72170584542 8414.36746651786 5809.87257603237 973.296000000003 6132.32085091727 9534.17984008789 6096.31873430525 10024.1600000001 10828.2229832241 3697.58076923077 2511.09130434783 3116.23257446289 1736.83636363636 3616.9060886928 2154.26666666667 [M+Na]+ 795.171 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M81T259 0.288419874267021 0.000512601122925875 0.00216450216450216 0.00198114773249162 0.00565386624040257 1 1 1 1.11025297839054 Sc:Vv 0.290736493207844 0.271533724827755 down 46 M81T259 81.0326929714632 81.0322689746563 81.0333162575997 258.6435 249.296 275.444 28 25 7923 146757.936891892 120121.060888889 125963.2298125 127360.962666667 112577.2036 109499.5677 127095.075650485 131370.092352459 113979.557189655 50859.676 94062.7436829268 116177.800904255 61470.5914285714 92646.0522857142 93355.0020811988 50298.8851282052 109163.362631579 113094.261403509 113266.438531915 33356.6750000001 38220.1526363637 46508.1920000001 24758.62875 44241.5905714286 67335.8602142857 21339.2944285715 [M+H]+ 80.025 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M81T467 0.176303223580965 1.92875273124384e-05 0.00216450216450216 0.000189781038522852 0.00565386624040257 1 1 1 1.39731738179138 Sc:Vv 0.296839248746771 0.263565068081288 down 47 M81T467 81.0327956799918 81.0320051129684 81.0333331174334 466.897 463.339 480.667 24 23 7177 11263.6 25404.7842857142 28483.2382142857 26485.6528421053 21241.7995263158 19570.6816153846 14477.9555555556 9496.37028571428 10540.5610810811 6689.71585714287 15217.8948333333 8146.87338709677 7574.03470588235 11456.6908846154 10177.0656190476 7728.75614285714 9516.63128571427 6653.42400000001 7355.82714285715 11219.0909090909 9583.92647058824 5402.35764705882 2792.54304584704 6217.62799580892 4479.53789961966 3301.08470588235 [M+Na]+ 58.0431 [M+H]+ 80.0251 64 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M827T320 0.257972604259826 0.0029235979635395 0.00432900432900433 0.00765825000613887 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.05143891904348 Sc:Vv 0.454562895694541 0.187388059214917 down 15129 M827T320 827.228064504777 827.22541435672 827.236160300037 319.8905 313.093 323.065 16 16 5126 5953.13662719727 13875.6578292683 6704.46836842104 5910.73072727272 7658.47138461539 3997.5 3684.69000000003 5046.5129699707 7539.35419256037 10993.5143377131 5915.78181818181 6477.75049999999 7461.40232340495 13915.5818181818 13620.5742857143 5612.08155555551 20370.7830769231 15134.9169999999 4836.70885714288 18082.1860961914 4642.26447753906 7720.81081081081 1767.91412353516 1822.63466666667 1137.2451171875 2765.92869567871 [M+Na]+ 804.241 25 5 168 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M827T345 20.7645139613195 0.00285229991426514 0.00216450216450216 0.00751220656183137 0.00565386624040257 1 1 1 1.71239953464968 Sc:Vv 0.237396216922451 0.221183390748551 up 15123 M827T345 826.994681266913 826.99272242154 827.001552575745 344.7705 342.892 346.434 14 14 7518 438.251121520996 0 45.6912994384766 424.422000000002 29.448252360026 0 5099.42353846154 5615.14394117648 4902.57049999998 2813.47321212121 3677.27974999999 4327.35000000002 4941.9 2786.6135 0 49.9963989257812 22.8499221801758 0 28.5792424128606 114.859783466046 18564.62075 33468.8800000001 6306.36363636364 48970.8762962964 11845.66544 14951.1786666667 [M+CH3COO+2H]+ 765.964 4 2 45 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M827T38 4.89177352517649 0.000798335862621056 0.00432900432900433 0.00278868180075389 0.00981981553079373 0.972222222222222 0.846527777777778 1 1.1657357059554 Sc:Vv 0.243769245952388 1.92747133555775e-08 up 15121 M827T38 826.587533862699 826.579905947794 826.591483644579 37.506 35.294 41.79 22 22 15610 826.348027038574 5727.76971428572 1235.56 1115.387 902.304547119141 2000.768 2769.48571428571 1534.10637156169 1620.19 2197.692 2323.19166666666 1385.03165544782 2186.352 2553.13666666667 10111.523 3352.365 4796.248 7297.82428571428 8658.393125 2179.31 6894.558 13212.231375 30390.5333333333 14418.6890909091 16389.0866666667 19689.9152222222 [1545][M]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M829T37 9.17739682482742 0.000386943627709167 0.00216450216450216 0.0016024291056628 0.00565386624040257 1 1 1 1.40553348220582 Sc:Vv 0.230378279191021 0.0143910430943372 up 15136 M829T37 828.601897400418 828.597832950269 828.60667848284 37.2235 35.294 41.06 26 26 83803 2397.2475 14970.38375 1775.288 6190.31142857144 4956.16 8326.45787499999 11010.7857142857 6819.79214285714 5806.8868 6860.75000000001 6420.87166666666 6044.11666666667 5946.09999999999 5991.89666666667 43287.83275 13602.6816666667 17118.72 26490.8888888889 34386.09825 4936.32 23169.0012857143 74375.9082857143 149671.651411765 56050.4090909091 80280.0925 85539.6824999999 [1550][M]+ [M+Na]+ 805.623 8 7 473 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sulfobromophthalein C11363
M829T462 22.6388829143319 0.00046803743625084 0.00216450216450216 0.00184840985488785 0.00565386624040257 1 1 1 1.52322514425313 Sc:Vv 0.322835655362268 1.30401109340093e-08 up 15139 M829T462 829.028516073893 829.026357061615 829.033316170546 462.117 447.756 476.71 14 13 5126 130.908422851563 0 0 0 0 0 5205.55057142856 9282.29466666668 8105.38827272729 6633.52200000002 8055.8230769231 12296.072 4329.14300000001 7768.72916666667 66.1774618966239 49.9220708211263 0 40.4685199444111 37.3765345982143 51.5707397460938 14888.0160000001 20957.2636363637 9850.24749755859 24304.3373913044 18905.7857142857 15260.16 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M82T363 0.161064321529586 2.25238410518769e-05 0.00216450216450216 0.000209832002047701 0.00565386624040257 1 1 1 1.28688700262539 Sc:Vv 0.169297785433398 0.0584072692174697 down 58 M82T363 82.0642899688019 82.063678766141 82.0650243460659 363.02 359.501 365.084 19 19 2309 4784.90461538462 2129.43333333332 3875.592 4860.61377777779 4507.95207692306 4884.51600000003 1842.12058333334 3044.97555555554 3174.17259999999 3101.23225097656 3436.79142857142 2976.91345454546 3038.58600000001 2829.14155555555 2619.19714285716 2131.17249999999 5152.095 8914.546875 7141.97238461539 6236.38800000002 1448.42226833767 1020.21603393555 1001.590625 555.7671875 431.368347167969 438.101684570313 [M+H-2H2O]+ 117.08 51 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 10 L-Valine;5-Aminopentanoate;Betaine;D-Norvaline;L-Norvaline;2-Amino-2-methylbutanoate;D-Valine;Amyl;4-Methylaminobutyrate;Valine C00183;C00431;C00719;C01799;C01826;C03571;C06417;C07457;C15987;C16436
M82T85 0.0333222314629967 6.13552711296523e-06 0.00216450216450216 9.13106231229522e-05 0.00565386624040257 1 1 1 1.84980439107669 Sc:Vv 0.466827598699759 4.33080612985922e-08 down 57 M82T85 82.0516882504371 82.0514402230955 82.0520651924185 85.069 75.709 91.762 18 18 8887 70009.6069565218 52319.9920178571 103402.454561798 80131.928025974 71260.0554204546 156629.398635135 47051.9493548387 17592.5534117647 15473.619 42611.1003428571 40560.2554433722 10681.602631579 26542.6716470588 37025.4331889905 5281.53785714285 11530.1103304349 85467.6451046512 59796.7787272727 35770.7075 43824.0261857143 11695.2722264151 10574.9741866838 5681.74724807739 9073.12008440495 9289.52334546286 7650.14571652467 [M+H-2H2O]+ 117.061 109 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M830T37 10.8054268921917 0.000268252433826139 0.00432900432900433 0.00121629150192592 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.54822477085093 Sc:Vv 0.184207161690684 0.115585346289316 up 15142 M830T37 829.605102604296 829.600374267406 829.609168852093 37.2235 35.294 41.06 24 24 44217 1026.558 8611.99285714287 1054.808 1978.39354553223 2536.32 4205.18333333333 4543.32266666667 4246.728 2545.69107691447 3721.43333333333 4042.94 4234.42 3768.12666666666 2682.838 19563.94 8517.61714285715 8092.79999999999 15092.2444444444 15669.736125 2372.48 12543.2022857143 31732.2531428571 70384.9511111111 32881.55 35616.3984615385 38649.987 [1550][M+1]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M831T468 0.166629184584513 0.000320115974346006 0.00216450216450216 0.00138724788440324 0.00565386624040257 1 1 1 1.28641949489949 Sc:Vv 0.358190902174365 1.99191132961923e-07 down 15146 M831T468 831.235681494633 831.231042281846 831.242762557239 468.2505 451.693 470.403 28 25 4101 5506.37047058823 15853.746611111 16598.38 3732.28336363636 6144.33670588234 6626.0475 6835.18933333333 5538.47000000002 2810.24022222223 3953.57142857143 4212.32590909092 3435.64635620117 8311.49242105263 5545.80333333333 6971.32127777778 5273.62958823529 11038.6204761905 10212.2196842106 1984.43761538462 5169.28000000001 6001.60088888891 5556.16411764708 2822.1276923077 3851.16181818182 3384.7 4915.29999999999 [1552][M]+ [M+Na]+ 808.246 37 3 46 FALSE FALSE 0 0 1 0 - - - - - - 1 UDP-3-O-(3-hydroxymyristoyl)-α-D-glucosamine UDP-OHMYR-GLUCOSAMINE 2 Uroporphyrin;Uroporphyrin C02469;C05767
M833T172 6.20926571658496 0.004465423777946 0.00432900432900433 0.0107581941305966 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.09321590305789 Sc:Vv 0.190717779048011 0.175421389834298 up 15153 M833T172 833.315566993518 833.307637162042 833.320379515282 172.1025 164.796 189.933 14 13 2933 914.794014824761 1473.16563614555 1139.48307692307 104.245834350586 365.805878348972 703.807699937087 4451.575 4955.06026666666 7738.9425 5507.33344444444 5471.74090909091 6210.70105263158 6495.16364 6685.15084931507 234.659019470215 0 314.546089172363 570.249958204186 288.527585236923 315.689418591951 5704.32302856445 2858.08316666667 12433.727125 6046.32000000001 2084.62108333333 14884.506628418 9 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Premithramycin C12387
M833T373 10.1022955180123 0.00771504864761657 0.00432900432900433 0.0168067124235738 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.13951387151682 Sc:Vv 0.228668851500435 0.0437483886933871 up 15152 M833T373 833.251537727172 833.248220579393 833.254706510191 373.4855 371.469 380.084 14 14 8544 1821.72559102376 1550.17929311899 2351.56674848284 1775.11906550481 1518.47222900391 1701.25007193429 8057.19249999998 10981.86 14791.1516666667 16868.1687857142 14493.801 12070.4 11223.07 14291.0345454546 351.928233555385 1102.33680623372 1022.63685255784 967.518099271334 328.777082170759 2308.59592848558 5845.76718750001 2364.96000000001 36578.1666666666 27103.9365 31728 24737.0568421053 [M+Na]+ 810.262 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M833T478 10.7633860456046 5.67273753541287e-06 0.00216450216450216 8.6728706376917e-05 0.00565386624040257 1 1 1 1.54128437378459 Sc:Vv 0.141454549770448 1.2008549575352e-08 up 15151 M833T478 833.192563356299 833.188251920898 833.196435489196 478.099 472.336 480.295 15 15 5994 1730.46051828485 1854.485325 1799.82237484581 802.748997738487 841.412726151316 1460.28403352436 8887.99074074074 5624.62319999998 5696.25942857146 6568.08114285712 6666.82449999998 6308.624 6607.21090909091 6229.28166666668 1036.33472964638 973.277359008789 1193.92816162109 1002.890625 609.54638671875 2714.37815093994 18665.278 23732.5828571429 18739.4021911765 19828.6446111111 16628.4571428572 24158.7712702703 [M+K]+ 794.229 120 2 118 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M835T476 43.5562856761207 1.89220971853929e-07 0.00216450216450216 9.84367684109133e-06 0.00565386624040257 1 1 1 1.70303149139664 Sc:Vv 0.600482709739186 3.78126793538378e-09 up 15156 M835T476 835.020669171433 835.016946340779 835.023091257527 476.378 474.206 478.219 14 14 4712 186.290813627697 198.209922096946 0 473.96923828125 362.422485351562 391.426478794643 8512.56527777776 12201.1909090909 10393.8846 10971.2342857143 10862.933125 21955.0736363636 28618.6754032258 3581.95931250001 439.245541779891 110.264183044434 195.897285461426 316.755165793679 169.787194293478 690.836871603261 32946.1921515151 29763.5542857143 10608.51 16002.26928 10538.64 13418.172173913 [1553][M]+ 115 2 51 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M835T519 24.7884740772969 0.000138215576271938 0.00216450216450216 0.000752663515622594 0.00565386624040257 1 1 1 1.99575473818567 Sc:Vv 0.29418384434951 0.0898465583953558 up 15157 M835T519 835.288286709548 835.284513148361 835.290630024267 518.924 513.015 529.508 14 13 17539 0 0 153.750028170072 286.114275251116 0 547.089177911932 1460.31599999996 2185.42290000003 2692.16062499999 2273.54657142857 3193.78380000004 2943.05454545455 2775.20288888894 3940.05498046875 0 0 0 0 0 0 68025.2700909089 18599.5853 15039.9844736842 31630.5568421052 24110.8900000001 38522.4394499999 91 4 245 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M836T468 0.0146001079262714 6.12819295418755e-07 0.00216450216450216 2.02955393133473e-05 0.00565386624040257 1 1 1 2.17214565430806 Sc:Vv 0.728451735685281 2.87644532465478e-07 down 15161 M836T468 836.400493681326 836.392608201961 836.40388213226 467.9825 466.101 477.426 16 16 2392 3126.18835449219 10288.6029285714 8005.97536842103 4622.88059999999 6521.26038461539 5021.72444444444 5728.92352941176 1873.48266666665 1293.9901524594 1788.78960503472 1011.85714285714 1306.18784586589 2761.25000000001 997.378928571428 6715.27181818182 5331.12038095238 11661.7289189189 4249.34880000001 4189.73071428572 7809.33882142857 583.760182100184 138.408211602105 401.797937729779 468.733915441177 481.276914808485 312.798889160156 37 2 17 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M837T476 37.6789154256558 3.2097212621904e-05 0.00216450216450216 0.000273256284428476 0.00565386624040257 1 1 1 1.71754392821145 Sc:Vv 0.47271022749619 0.0907269254524879 up 15163 M837T476 837.020547104365 837.016650353778 837.02479966955 476.114 473.575 478.583 13 13 3480 168.286024305556 0 53.9195161707261 253.328965928819 524.784440782335 196.594618055556 5939.42295833334 8095.84989473684 9891.62799999999 6670.3155670166 7936.03636363635 13755.0436666667 15612.48228125 2887.37357142858 277.864579942491 99.6228766190378 81.3720016479492 128.920491536458 100.807774861654 0 13124.2911666667 23188.816 7387.08347058825 18014.2904285715 6273.14624999999 9339.24363636363 [1553][M+2]+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M839T313 0.128355853573821 0.000102443015595042 0.00216450216450216 0.000601546780068751 0.00565386624040257 1 1 1 1.4962868296449 Sc:Vv 0.792451736392681 8.68362020314249e-08 down 15172 M839T313 839.219038804423 839.211934853672 839.222283566904 313.2165 295.403 318.645 16 15 8190 23755.6201999999 7222.33233333331 10629.2294117647 14204.8812857143 15901.6236 7978.55633333331 5220.94335294116 5701.16692038143 4831.44441604614 3896.75521052631 4302.07580566406 5880.59999999999 9213.67910000001 21201.8473333333 5752.23600000005 4832.77369689941 5993.4527015686 3695.15666666669 24685.8324000002 8976.48839999998 10012.9970581055 4060.46404266357 1424.15116666666 4834.46785481771 4151.46844863892 7348.41641235352 [M+CH3CN+Na]+ 775.199 [M+Na]+ 816.225 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Reduced C01080
M839T318 9.34470874996284 5.78888416015073e-05 0.00216450216450216 0.000403014857720309 0.00565386624040257 1 1 1 1.39638627844169 Sc:Vv 0.150505197450048 0.146264601658993 up 15173 M839T318 839.292502390758 839.289499804817 839.298403322565 318.41 315.232 321.427 13 13 9116 976.272135416667 910.072778320312 4124.62594168527 811.643770217896 1414.33815917969 664.690326690674 10826.96 14706.3323333334 16733.696 11283.931 14025.497 15058.92 14204.9780625 14795.4145202637 2305.10415649414 1157.06618881226 1998.13096618652 0 480.571508789063 1593.50472068787 17140.618 17092.224 7002.70222222221 38439.3027272726 14430.24 25472.6633333333 [1555][M]+ [M+Na]+ 816.303 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M83T108 0.167907045612676 1.00978346161589e-05 0.00216450216450216 0.000125364563444752 0.00565386624040257 1 1 1 1.36921089024482 Sc:Vv 0.205308684889431 2.02523062439018e-08 down 66 M83T108 83.048358042899 83.0480503117546 83.0488149437433 108.467 103.052 128.562 17 14 3957 41837.6419047619 32209.3567391304 32693.53 33770.2635652174 26162.3630526316 20573.1317647059 22549.55355 22486.7975086757 18891.9410909091 20632.8865447998 20027.4938709677 9907.42675000001 19634.0451282051 21300.0251501675 13586.6008846059 4079.91071428572 15245.6194544898 39525.6269117647 10229.9859285714 17062.1596221924 10902.4954920588 8489.11378299489 6151.38764121316 15549.0573988694 8693.54574315688 20099.402376709 170 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M83T278 0.154421510773264 0.000544978799801465 0.00216450216450216 0.00208503603946171 0.00565386624040257 1 1 1 1.43516787539478 Sc:Vv 0.676323119717948 0.294204725070834 down 62 M83T278 82.9969468659399 82.9957084502303 82.997397001064 277.884 269.494 279.736 14 14 4823 21333.2933333334 8861.4903529412 10795.1625294118 22280.262890411 18698.0384123429 19367.8300240257 7362.30075 5381.29894886846 7100.40146484375 8368.72550234587 2797.02254545454 8429.75052000001 18137.2954054054 21759.9827586207 18307.2009055398 12514.9675238096 6561.54711111111 14842.9775 17993.5043913043 13460.5115238095 5728.96041234334 5713.5809748723 1577.7632 13016.0116984049 7686.64589436849 15130.3909936523 [M+H]+ 81.9893 [M+H]+ 81.9893 45 1 5 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M83T33 0.176038096686605 7.30216770435255e-05 0.00216450216450216 0.000471637264681812 0.00565386624040257 1 1 1 1.23440887816541 Sc:Vv 0.52511733987298 1.00290257371681e-07 down 70 M83T33 83.0848370886539 83.0838923461518 83.0857178990021 32.9735 30.132 40.147 14 14 1945 1704.51109090909 4536.42857142857 6406.99820211659 3743.94166666667 2898.51 1165.4636 5166.29404761905 1937.17513043478 1284.768 6120.34094723788 4706.29443133961 1158.62727272727 4005.81485530308 4564.5378993988 5514.0034160614 5523.04384 5228.99739215686 3796.41176470588 4627.70823529412 6687.27934328358 4184.75638016411 3103.01894433158 2656.46924972534 2969.39280319214 1940.71013804844 2187.03428571429 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M83T348 10.3364174660093 0.00264620544026308 0.00865800865800866 0.00708688778158839 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.26769277479237 Sc:Vv 0.0790774067235142 0.0620766006963082 up 65 M83T348 83.0485339956152 83.04809837574 83.0492165572208 348.316 344.353 351.766 14 14 6835 2517.57273101807 2257.85826200597 1550.10751724243 949.501666666662 1095.15495749081 1418.91383743286 17130.2658823529 18726.2320000001 17133.4975 14514.6731578947 17308.9258888889 17452.6716666667 17290.4536842105 14409.86225 2072.65162568934 1110.56987986845 1618.22591145833 2332.80853753341 3303.69833194508 1057.65732529584 22363.9619047619 13410.2833333333 33494.6005263159 2291.43688605813 33087.2766666666 19406.8112777778 [M+K]+ 44.0875 72 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M83T416 0.157135596282965 1.18546503173914e-05 0.00216450216450216 0.000138508928192727 0.00565386624040257 1 1 1 1.33410082760961 Sc:Vv 0.186491067220841 7.61090584622035e-09 down 68 M83T416 83.0597634419571 83.0591245497256 83.0602584642592 416.1535 412.742 420.698 20 20 4101 22291.783 17654.5968529412 9772.1735294118 28578.81 25965.2435294118 34323.5393548387 20005.0878095238 20209.41 15364.5722083334 13848.3725 14858.8656666667 18220.3291111111 12211.2001052632 12261.2568421053 10111.2776470588 11784.2141666667 21870.72 18479.53072 27438.4904109589 13475.0053043478 3074.99802564538 4199.67938763162 2371.84753948709 2001.65025983538 4231.10364532471 2635.3461356785 [M+K]+ 44.0981 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M840T313 0.0949873178833094 4.46329576894379e-08 0.00216450216450216 4.2498091003765e-06 0.00565386624040257 1 1 1 1.60671569947203 Sc:Vv 0.687745522729519 0.193685186664355 down 15176 M840T313 840.221907592045 840.21689669403 840.224550780342 313.0965 311.433 315.926 14 14 6174 16879.4999999999 6319.22666666671 5849.14846153846 10209.4254166667 11474.9680000001 8869.17540000001 3198.75692307692 3192.21355731671 2775.81501515706 4053.98538461539 4469.029296875 5238.6842857143 5164.26946153845 13336.6566666667 4227.33860000001 2663.62726593018 3564.58657836914 3058.66553846153 18551.6882222223 7046.50105263159 3737.76596323649 2210.42724609375 1650.54423777262 2434.55468195135 2080.05767822266 2518.52614339193 [M+CH3COO+2H]+ 779.193 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M840T318 7.26690142848444 4.30644388967321e-05 0.00216450216450216 0.000332441633689349 0.00565386624040257 1 1 1 1.27002113126028 Sc:Vv 0.338977319965461 0.0854853105912148 up 15177 M840T318 840.294855800277 840.2900787829 840.299810932929 318.376 315.932 322.136 14 14 5215 1033.33482055664 462.967053222656 1714.32462158203 892.812344637784 472.050858931108 456.943758877841 2206.88159999999 4106.56879999996 8339.34330769235 6267.46633333333 6527.29499999999 5173.74899999996 5832.792 6793.65635 1621.00922851562 469.860984108665 1772.37831531871 237.550561523438 480.046783447266 5992.09174971147 5697.01000000001 11297.4030000001 4720.31249999999 16694.54875 5215.32000000001 10443.7257142857 [1555][M+1]+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M843T344 121.48708832138 2.54665655788965e-07 0.00216450216450216 1.14691026002372e-05 0.00565386624040257 1 1 1 2.17810148699972 Sc:Vv 0.185309902552144 0.0363899536144686 up 15181 M843T344 842.884546020681 842.88117388021 842.891579840908 344.469 340.942 349.525 14 14 11278 739.073043823242 115.5322265625 196.437759399414 625.660267223011 326.919167258523 600.218145197088 3247.57708333332 4492.60127272727 4446.2923076923 2891.96464421199 3897.53474999997 4612.76454545455 3237.135 4505.83038461541 202.885309855143 356.209090909091 163.987926136364 293.287137545072 32.4708404541016 487.24766031901 37406.2581249999 69121.9163703704 11988.6273636364 89065.8292857144 28482.2861764706 38720.0680000001 [M-2H+3K]+ 728.008 [M+2K-H]+ 765.964 4 5 98 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M846T519 23.6597138376984 0.000224396832639404 0.00216450216450216 0.00106854336222822 0.00565386624040257 1 1 1 1.74739745012081 Sc:Vv 0.177419077344423 0.139021826391481 up 15193 M846T519 846.305232013921 846.302431127712 846.308150987938 518.717 513.23 520.386 14 14 37828 166.069555664063 735.911122639974 776.622839355469 156.056187220982 0 190.385009765625 7111.98989999998 9688.15683333338 8526.046 9341.61663157895 11911.3198333333 9682.68699999986 11191.629 11476.2735 0 189.265998391544 360.686889648438 0 0 186.155700683594 88781.6747368422 15100.8055000001 9796.53095238092 25978.0463157895 18346.4771428571 24004.0189999999 [1560][M]+ [M+NH4]+ 828.271 91 5 137 TRUE FALSE 0 0 1 0 - - - - - - 3 maltopentaose;verbascose;stellariose MALTOPENTAOSE;CPD-8065;CPD-12463 4 Docetaxel;Amylopectin;Cellopentaose;Verbascose C11231;C00317;C06218;C08252
M847T468 0.184835772710807 0.000550666372163042 0.00216450216450216 0.00210132571811778 0.00565386624040257 1 1 1 1.20161360711022 Sc:Vv 0.360535569559505 1.30797234664214e-07 down 15196 M847T468 847.20943765528 847.205785177231 847.214489559388 468.178 451.781 470.785 23 22 3417 3320.625 10958.4108421053 13426.3545263158 4220.52469231101 4046.696 7652.9222869873 8100.77799999998 3964.94035714286 4402.64734604779 5085.31200000001 3167.12 2511.35733333334 5804.99912 6301.84810526317 5174.48749999998 5738.97086363637 5933.04941176472 5735.00940000001 1507.87764705882 4686.68399999999 11534.5796769231 7866.45880000002 5154.82913589478 4774.63823529413 3772.93230769231 6603.50357627119 [M+K]+ 808.246 37 1 22 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M849T374 23.7086343977843 0.00303891013484382 0.00432900432900433 0.00790452797684929 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.45425348373339 Sc:Vv 0.24185152769143 0.0522933599720599 up 15203 M849T374 849.224556210679 849.221784648123 849.225774664614 373.5725 370.407 380.084 14 14 30622 0 0 0 0 0 0 12500.44 20557.4798461539 20843.8952 24518.5682 23777.5724999999 16793.9099999999 16440.276 25789.6558333332 802.172717285156 0 0 0 173.925384521484 644.481298828125 20157.2326428572 4433.12 101084.052352941 132614.414 115730.21875 78862.6242857145 [1561][M]+ [M+K]+ 810.262 3 5 129 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Sennoside;Sennoside;Pradimicin C16797;C16798;C06786
M84T110 0.253963061927848 0.00103521470427701 0.00216450216450216 0.00340162640530599 0.00565386624040257 1 1 1 1.16533891150255 Sc:Vv 0.0832464456478202 6.48455544161669e-10 down 81 M84T110 84.080059828108 84.0795983373846 84.082666607477 110.045 96.224 137.774 26 25 8063 27939.5358888889 44722.6944230769 39994.9245625 56645.7178695652 51336.0416666667 54766.2705652174 35331.8577727273 35139.7626818182 34543.382625 35229.1557916667 34901.7536 34282.3901538462 34780.2201 25939.400875 46995.408 32373.4876774193 56921.1052571428 39972.8384 42311.3356521739 49584.12368 22370.2061666667 16334.1058064516 9251.59041666666 3873.4167932581 14861.7215217391 17805.2388 130 8 34 TRUE FALSE 0 0 1 0 - - - - - - 1 2-methylbutanenitrile CPD-10275 2 Piperideine;2-Methyl-1-pyrroline C06181;C20808
M84T258 0.0747148730621353 7.90502761434951e-05 0.00216450216450216 0.000498601983164738 0.00565386624040257 1 1 1 1.57104782594566 Sc:Vv 0.429118593011251 2.94900061233286e-08 down 73 M84T258 84.0437549667893 84.0427134226904 84.0445442979629 258.306 240.346 263.307 28 26 4537 20549.5514999999 44005.5994918032 16116.8716 31949.2865357143 58319.8961794872 58367.2912105263 17497.2176470589 18938.0830434783 23145.2316 35582.7996666667 21082.8530454545 4407.47999999999 18313.2040714286 23757.6231081081 28029.3262105263 5706.97140000001 33053.307 20180.55 16796.193 43344.4965 32980.51190625 29639.1852 7625.18624999997 18981.7811162791 8632.0453333333 8265.72727272726 [M+H-2H2O]+ 119.058 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 8 L-Threonine;L-Homoserine;D-Threonine;2-Methylserine;4-Amino-3-hydroxybutanoate;L-Allothreonine;(-)-erythro-(2R,3R)-Dihydroxybutylamide;D-Allothreonine C00188;C00263;C00820;C02115;C03678;C05519;C11108;C12317
M84T320 0.122334162515459 0.000956139161368784 0.00432900432900433 0.00320207054632449 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.37057917141054 Sc:Vv 0.070882537791225 0.0121920561638513 down 79 M84T320 84.0800141863222 84.0786373022982 84.0804943556454 319.725 317.242 322.787 25 25 62023 79391.2325000002 65303.82375 29993.8691428572 33529.1727 55013.5499999999 219744.46182353 49425.8179090911 55838.7337142856 55721.1032 57284.5439999999 58202.076 49224.1294285715 52209.1592307695 53234.9485714285 13344.1134545455 12586.9866666667 17044.6603636363 7029.78300476074 22629.2230769231 3831.25285714286 11627.2614444444 13781.9653846154 3269.2288888889 37470.0899999998 4023.18235294117 8828.96690909089 [M+H-2H2O]+ 119.088 25 2 58 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M84T381 0.227521038625588 0.012702075711811 0.00865800865800866 0.0253545507884145 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.19305974645972 Sc:Vv 0.0302022716784156 0.0133488955938869 down 78 M84T381 84.0438928995243 84.0437338453354 84.0441915525978 381.398 378.708 384.285 24 24 154178 455540.087999999 321860.254833334 234093.875904762 993023.358782609 853670.441454546 709660.420909091 625493.484954545 609740.643318182 620986.139999998 623164.168181817 599717.145449999 589822.914545455 597537.819238095 623364.124090909 719132.542476191 727092.073 939003.860869566 642439.366956522 1058809.94434783 690861.363636365 360708.808500001 463822.894315789 18819.9253957648 91139.8333333334 25295.2748687744 168479.880523809 [4][M]+ [M+H]+ 83.0361 23 18 31 TRUE FALSE 2 score{1}adduct{(M+H-H2O)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.8042}adduct{(M+H-2H2O)+}name{L-Threonine}labid{S0045} 1 score{0.8181}adduct{(M+H-H2O)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070} 1 2 Cyclopropanecarboxylic acid, 1-amino-;L-Threonine HMDB36458;HMDB00167 Organic acids and derivatives;Lipids and lipid-like molecules C01234;C00188 22059-21-8;72-19-5 535;6288 0 - - 0 - -
M84T39 0.164818789151046 0.00131268455931143 0.00216450216450216 0.00410022113810427 0.00565386624040257 1 1 1 1.26970093805596 Sc:Vv 0.16249699971552 0.0684320017633129 down 76 M84T39 84.0436158284745 84.042763179634 84.0441192047341 38.994 37.124 43.209 13 13 14766 6576.18598556519 6939.02222222222 5351.83037860577 21008.5737272727 12623.4718461539 17547.0753846154 11082.2442 10686.434 8435.636 10102.72 8105.61176470588 7688.14085083008 7066.39586228591 7291.32627272727 7192.02783610026 4758.02285714286 22682.8395652771 12663.8072776794 9708.85054545455 16555.4053488372 3977.41280306303 3904.05302047729 526.188232421875 807.281554222107 0 1544.25210501931 8 7 20 TRUE TRUE 3 score{1}adduct{(M+H-H2O)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.814}adduct{(M+H-2H2O)+}name{L-Threonine}labid{S0045};score{0.8024}adduct{(M+H-2H2O)+}name{L-homoserine}labid{S0107} 1 score{0.8267}adduct{(M+H-H2O)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070} 1 3 Cyclopropanecarboxylic acid, 1-amino-;L-Threonine;L-homoserine HMDB36458;HMDB00167;HMDB00719 Organic acids and derivatives;Lipids and lipid-like molecules;Organic acids and derivatives C01234;C00188;C00263 22059-21-8;72-19-5;672-15-1 535;6288;12647 0 - - 0 - -
M84T524 0.19273610538516 0.000992694151818281 0.00216450216450216 0.00329134380793219 0.00565386624040257 1 1 1 1.23557164050477 Sc:Vv 0.186532880534167 0.186622376646035 down 80 M84T524 84.0799684496641 84.0793343010631 84.0806966730513 524.1825 520.304 538.364 24 21 5126 8002.09378571423 18872.6631428571 10501.5129 17352.3773333333 35482.6301395349 34844.1672115385 15960.532 9902.20668181815 16618.6818518518 16132.75104 15170.1383333333 11414.1070588236 17594.6612432433 13663.1475652174 13854.4371874999 11617.986368421 12039.4898518518 14916.4036108398 9972.72000000002 7668.39745454555 9204.54742857145 4805.21400000001 5528.76327514648 4019.64515904018 3823.94252611243 5818.26775592306 83 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-methylbutanenitrile CPD-10275 2 Piperideine;2-Methyl-1-pyrroline C06181;C20808
M84T98 0.0651040185757384 0.000410722195884939 0.00216450216450216 0.00166857666102945 0.00565386624040257 1 1 1 1.51507698984011 Sc:Vv 0.158562824547322 5.99197214781583e-09 down 74 M84T98 84.0436530147551 84.0427062839199 84.0440478673376 98.206 79.557 106.214 23 21 44330 44644.6333235294 45669.7795263158 17653.8634285714 166047.875 104923.953913043 219755.995238095 53918.3684 67060.6854761905 64739.0248 68298.5552 74350.822 84067.9084761905 75706.5374 84192.4502222222 66231.779 33765.2358571429 8831.48128691174 51285.96 62889.2877142857 74957.6828 8612.38084090383 5626.0998916626 3734.02089989704 4222.06601678757 6409.02920833334 19963.1712 [M+H]+ 83.036 88 9 20 TRUE FALSE 3 score{1}adduct{(M+H-H2O)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.814}adduct{(M+H-2H2O)+}name{L-Threonine}labid{S0045};score{0.8024}adduct{(M+H-2H2O)+}name{L-homoserine}labid{S0107} 1 score{0.8267}adduct{(M+H-H2O)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070} 1 3 Cyclopropanecarboxylic acid, 1-amino-;L-Threonine;L-homoserine HMDB36458;HMDB00167;HMDB00719 Organic acids and derivatives;Lipids and lipid-like molecules;Organic acids and derivatives C01234;C00188;C00263 22059-21-8;72-19-5;672-15-1 535;6288;12647 0 - - 0 - -
M850T374 9.96361353809126 0.0254854177830112 0.0411255411255411 0.0457453521946355 0.0676525796856005 0.861111111111111 0.555555555555556 1 1.18261119844765 Sc:Vv 0.226681448423569 0.0693709274949543 up 15206 M850T374 850.227307012792 850.224095090728 850.229778240482 373.536 371.469 380.084 13 13 12303 0 204.843994140625 0 0 0 0 6146.67749999999 7855.70624999995 8210.7647 10630.7656 8641.84555555555 7535.42999999995 6926.13333333332 11310.9556666666 0 0 0 0 0 214.492875840929 7838.24129999998 865.496893310547 42414.12 46992.7536842106 40519.0720000002 31493.4807692307 [1561][M+1]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Deshydroxy-C-1027 C11441
M851T374 24.3862212146587 0.000317835159782506 0.00432900432900433 0.00137939755391766 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.66532580842376 Sc:Vv 0.164975066368128 0.00239281009650219 up 15212 M851T374 851.261573872369 851.258532308502 851.263752079581 373.537 371.037 380.695 14 14 13328 228.536114501953 365.184895833333 429.827198375355 213.575180053711 209.829478870739 0 24833.6989090909 27951.7963636365 33888.5500000002 37223.0682499999 36529.4049999999 27987.7499999998 31734.9333333333 37081.5672727271 142.661323547363 316.733823140462 191.40087890625 0 160.224067687988 0 13516.668 3682.45915384615 65139.615733333 57181.6614285714 56783.675 45976.2793333334 [M+Na]+ 828.273 3 6 78 TRUE FALSE 0 0 1 0 - - - - - - 3 maltopentaose;verbascose;stellariose MALTOPENTAOSE;CPD-8065;CPD-12463 3 Amylopectin;Cellopentaose;Verbascose C00317;C06218;C08252
M851T493 10.5067879357186 0.000354638832169929 0.00216450216450216 0.00150089587826561 0.00565386624040257 1 1 1 1.45692557314477 Sc:Vv 0.321614892298856 0.0374702321946132 up 15209 M851T493 851.261751416645 851.25833028831 851.265077336921 493.375 489.395 502.837 22 18 15617 2321.91677246094 5404.5409090909 4394.62636363635 1012.58181818182 1064.35636363636 2089.71875 23859.7270588235 11816.975 9649.95449551669 9705.20471191406 12973.2890625 14021.2613636364 14662.4026086956 18247.6191 2889.6167576002 3124.79999999999 3220.15378787878 1163.68959699358 2250.71124023438 2290.53338092306 34786.2701111111 26752.7322857143 95909.1975 11697.7459797106 17285.5505263158 51387.7715454547 [M+Na]+ 828.272 144 5 113 TRUE FALSE 0 0 1 0 - - - - - - 3 maltopentaose;verbascose;stellariose MALTOPENTAOSE;CPD-8065;CPD-12463 3 Amylopectin;Cellopentaose;Verbascose C00317;C06218;C08252
M851T519 182.592648843136 2.37241484643225e-05 0.00216450216450216 0.000217455632437924 0.00565386624040257 1 1 1 2.15414765247904 Sc:Vv 0.236584429900115 0.0407441513624933 up 15210 M851T519 851.261225311326 851.256118859616 851.264394951279 519.261 513.015 532.5 24 17 305790 2197.62222012607 1495.64017333984 5205.58094117649 1526.05056254069 1336.10176780007 1816.84060523624 22828.1532631578 34099.8705263158 36973.9968947371 43650.366 51665.7783529413 42572.5833200002 38993.6250000001 47285.5368888885 774.000091552734 1404.75636363637 1850.84048316592 292.751999999998 827.51713700728 1594.08138892764 1089814.62 284959.187578948 260091.6156 501187.525789472 441511.801578949 45654.8376470592 [1562][M]+ [M+Na]+ 828.271 91 9 423 TRUE FALSE 0 0 1 0 - - - - - - 3 maltopentaose;verbascose;stellariose MALTOPENTAOSE;CPD-8065;CPD-12463 3 Amylopectin;Cellopentaose;Verbascose C00317;C06218;C08252
M852T519 52.8465273155828 0.00012839069258489 0.00216450216450216 0.000711687587326992 0.00565386624040257 1 1 1 2.14870726564199 Sc:Vv 0.224757434873612 0.0487426254049763 up 15214 M852T519 852.264873891375 852.263011533397 852.271183709331 519.317 513.015 544.702 18 16 102083 501.200212751116 551.477783203125 1460.38243713379 461.486249999998 485.038833618164 0 10909.2277894737 10776.8585454545 14661.5625000001 15746.6657499999 18172.6551538462 16932.9160000001 14486.5025454544 19417.3994117648 310.113980379972 687.2607421875 943.503400000006 411.513107299805 162.977416992188 691.294921875 393515.1425 98486.4878421056 85806.5617894739 220392.2685 140666.375 245132.474210526 [1562][M+1]+ 91 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M853T333 7.30231056616959 0.00147378354993887 0.00432900432900433 0.00446809520284458 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.3378267166839 Sc:Vv 0.148180031617653 2.37266491178983e-09 up 15216 M853T333 853.002039507415 852.997655019869 853.004492879573 333.414 329.472 337.286 14 14 1720 568.968536376953 728.32000000001 412.976577758789 95.0916341145833 136.25102351262 0 1873.356 2062.7655 2263.9285 2392.05000000001 2322.93292857143 1701.41304347826 1831.6871111111 1601.03363636363 274.899609883626 155.196075439453 262.004709879557 127.809562683105 0 435.071380615234 3421.45916666667 4716.40875 4724.32400000001 1076.73694864909 6468.68749999999 5065.4876 [M+K]+ 814.039 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M853T372 5.42771061629543 0.00157185251837487 0.00216450216450216 0.00469757754411116 0.00565386624040257 1 1 1 1.06205663068785 Sc:Vv 0.0833940483807003 0.0487136379412207 up 15217 M853T372 853.083209078535 853.079249174039 853.089351393428 371.7165 367.977 372.312 14 14 12303 0 0 0 0 0 0 4239.35799999998 4013.67900000002 4237.08000000003 4332.31500000004 4305.41999999997 3883.45000000001 3453.32166666663 3482.62285714284 199.688735961914 0 0 0 0 0 18931.4033333333 6712.34400000001 12486.5999999999 10091.6538461538 35001.3083333332 22606.29 [M+K]+ 814.12 3 1 32 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M853T519 41.2622268872113 0.00015275577883123 0.00216450216450216 0.000807894598164092 0.00565386624040257 1 1 1 2.041098623464 Sc:Vv 0.187024458298932 0.075108592406479 up 15218 M853T519 853.265797041742 853.262801389732 853.271948928642 518.963 513.015 530.492 17 14 29612 184.956693209135 0 0 152.756103515625 0 180.554338727679 4191.09772727273 5462.22500000007 5274.6342 7691.9140625 6792.88990909095 6514.07781818183 6036.12 6334.06200000002 0 0 343.127197265625 0 0 0 110634.671052632 31003.7422 29012.0125263158 52264.2036842104 47441.9415789476 6200.25341176475 [1562][M+2]+ 91 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M855T313 0.260968907247102 0.000573911766005208 0.00216450216450216 0.0021787150897395 0.00565386624040257 1 1 1 1.08415521264863 Sc:Vv 0.300240825577785 0.0382867397368372 down 15222 M855T313 855.196697734884 855.19413869685 855.203451114989 313.132 310.516 315.926 19 19 13289 37734.9702499999 15166.9441428571 15327.284 18585.6196153846 29320.4461 19435.6057142858 6152.87957142859 7441.58099999997 10151.0485714285 8876.3956923077 8549.81485714286 12828.7996 11988.9332352941 5323.0437 9978.1225 4095.21272727272 4562.83391666666 2808.60960000001 36222.3866666666 16456.3458461539 5250.03024509975 5281.00137765067 7957.51354510968 2788.9551955003 8999.83492388044 6044.16092572893 [1563][M]+ [M+CH3CN+Na]+ 791.176 [M+K]+ 816.225 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 isobutanoyl-CoA;butanoyl-CoA ISOBUTYRYL-COA;BUTYRYL-COA 2 Butanoyl-CoA;2-Methylpropanoyl-CoA C00136;C00630
M855T322 64.9696841811288 2.50662042559075e-05 0.00216450216450216 0.000226520648298773 0.00565386624040257 1 1 1 1.97039915046274 Sc:Vv 0.203767861525511 0.079694652445701 up 15223 M855T322 855.266320076382 855.262420510267 855.271388855418 321.558 317.242 323.573 13 13 70343 909.748909844292 1583.00122429343 2051.14501235064 428.347105238173 891.533095415901 1102.43106617647 14715.327 23081.0703157895 21273.8565789474 29957.9194444444 27713.7985 22180.3200000001 22545.287368421 23416.7909444445 1580.7792561849 0 1306.1648288303 1392.85888671875 698.019588694853 1612.09141710069 18194.1937500001 31732.9545 108483.07228 36623.24 159451.402777778 152407.795555556 [1564][M]+ [M+K]+ 816.303 25 1 194 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M855T509 7.70438516949516 0.000502631011711395 0.00216450216450216 0.00195482395127055 0.00565386624040257 1 1 1 1.15095073131946 Sc:Vv 0.528833573736935 1.09354948239046e-08 up 15221 M855T509 854.977518968699 854.975401779766 854.981857803745 508.722 504.335 514.147 17 17 10594 588.484287261963 2814.5333333333 509.568969726562 2478.00315384617 0 1266.17696126302 52725.4636315791 24002.3445625001 20672.3931428571 21596.2075999998 18974.442 25855.6774705881 29921.5649999999 4412.24874999994 1297.55406429893 650.772908528646 2830.29433333336 976.235218048096 216.05508858817 1165.44956276634 34930.9922727272 26008.98704 6022.13636363639 16134.7755483871 3565.12228571428 5048.57142857143 [M+H]+ 853.96 90 1 42 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M856T313 0.144972345901909 0.000141478643763854 0.00216450216450216 0.000765117026095506 0.00565386624040257 1 1 1 1.39873990858977 Sc:Vv 0.168094975573064 1.77308415665456e-08 down 15225 M856T313 856.197922215875 856.194129476393 856.201893688771 312.6775 311.433 314.816 14 14 7518 20903.1767999999 7662.06555555555 4982.45110212054 11162.6181818182 18795.0682500001 10184.8950000001 5394.01312500001 4988.618125 4510.07599999998 5210.00608333332 4463.10000000001 4706.83545454547 6347.06799999999 3355.50256347656 5675.22300000001 2772.81207275391 2867.76062011719 2572.54538399833 18953.1533333333 8833.83233333335 3424.14446149554 1323.68589564732 4046.26566423689 1326.36258951823 4455.22508021763 2793.31023297991 [1563][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M856T321 45.3015407141724 5.9398220547384e-05 0.00216450216450216 0.000409628977851304 0.00565386624040257 1 1 1 1.76317332504606 Sc:Vv 0.172617659201223 0.0964187825293448 up 15226 M856T321 856.269002060803 856.265858502807 856.272250229588 321.164 317.242 324.273 14 14 32175 453.428323745728 431.568048477173 1639.11344401042 427.873340606689 682.161331176758 227.033532714844 7298.09850000002 10180.8282352941 8594.06292857139 11506.6646153846 10200.7876923076 12329.92096 11846.3437837838 10731.77925 830.1966381073 694.216455078125 716.397117614746 113.251973470052 712.785278320312 230.606567382812 7833.62999999999 14560.4644166667 42908.7890555557 11467.4466666667 71125.7199999999 67416.8413793104 [1564][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-acetyl-α-D-glucosamine UDP-OHMYR-ACETYLGLUCOSAMINE 1 UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine C04738
M857T321 17.8722476930174 3.47001533503413e-05 0.00216450216450216 0.000287707829999973 0.00565386624040257 1 1 1 1.66131424418712 Sc:Vv 0.253855146347899 0.240546097406433 up 15228 M857T321 857.270764073511 857.263754423289 857.275646486376 321.378 317.242 324.273 13 13 14744 670.32719152114 895.114385268267 1408.57385253906 650.308573404948 234.216979980469 389.832631429036 3591.984375 6293.123125 7412.52250000001 7917.53127272725 6061.56999999999 6120.87728881836 5440.40699999999 8448.75 681.206025965074 1012.76058062385 3093.88673670152 916.074096679688 462.022446576287 1937.46564618279 6088.075 10580.83 24798.9488333334 11004.0509090909 33913.7272222222 30466.8577777778 [1564][M+2]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 (+)-sesaminol 2-O-β-D-gentiotrioside;(+)-sesaminol 2-O-β-D-glucosyl (1->2)-O-[β-D-glucosyl (1->6)]-β-D-glucoside CPD-14841;CPD-14840 1 Premithramycin C12386
M858T477 48.647115176542 1.40027671019812e-05 0.00216450216450216 0.000155165440921766 0.00565386624040257 1 1 1 1.84773009359451 Sc:Vv 0.657311942669471 1.35510378256889e-08 up 15229 M858T477 857.991267981348 857.989029982535 857.995133233136 476.751 474.856 479.254 13 13 3934 184.763151622954 52.988041469029 113.987804594494 657.325894442472 179.167364501953 572.412200927734 5742.98285714286 5297.6535 5516.55337500001 7592.30025000002 7326.81166666669 16216.266 17392.057625 1973.67297363281 176.571451822917 0 0 205.332946777344 121.688831676136 0 27875.8384666667 27486.6288 9260.77684210527 10748.54995 5006.00210526316 10873.1195238095 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M859T477 78.0544103032752 3.48549331399458e-06 0.00216450216450216 6.44160598688567e-05 0.00565386624040257 1 1 1 1.93363377647303 Sc:Vv 0.567472287018305 0.0766189912301437 up 15231 M859T477 858.990261484581 858.983580707614 858.992812040059 476.888 474.206 479.874 14 14 3844 194.774318529212 0 162.52144058891 0 139.569668856534 175.650614862857 4781.7620952381 7923.7551818182 7629.57199999999 8116.95999999999 9713.35467741936 15543.1534883721 16414.758 1402.7 320.026874542236 61.6272048950195 0 201.220841117527 69.8208618164062 73.0008265177409 28323.4136666667 33087.9815357143 10498.735 16813.10925 7048.48294117647 12962.5135 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M85T254 0.133118715879139 2.16670921676692e-06 0.00216450216450216 4.58990995703219e-05 0.00565386624040257 1 1 1 1.49123184554168 Sc:Vv 0.379453747134095 3.84437582758379e-08 down 98 M85T254 85.0754080515466 85.0738228047217 85.0767433837426 253.872 242.764 259.504 25 25 7075 12951.3353846154 4926.96615384617 8286.31500000006 11122.0988888889 12818.5778461539 17113.602 4168.23311111113 9321.63400000002 8584.95585714287 9089.51076923078 7759.86249999996 11515.8445714286 15672.72 6447.82000000001 19609.4031 8914.69472727273 9304.62000000003 12409.362 12508.5828 16128.966 3342.08000000003 2303.3016 1549.075 0 2515.24216216216 2456.42553333333 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pyrrole C19907
M861T295 0.247590911380692 0.00483653094598482 0.00865800865800866 0.0114620226430041 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.095390650984 Sc:Vv 0.222680373814593 0.13571365229237 down 15234 M861T295 861.408290899796 861.403558653078 861.413416104762 294.698 291.252 297.258 19 19 3304 3625.38327272727 6262.17730769231 2151.8633605957 5935.64333333337 4995.41866666668 2280.81714285715 4193.21818181817 4596.37936363638 4075.46181818182 3216.4888888889 3124.14299999999 2543.30199999999 3167.62800000001 2303.63599999999 7613.78181818184 4118.46685714285 4063.7182222222 10709.8030769231 3232.85136363637 7117.16785714285 619.211500688033 1077.12414550781 0 2772.91767578125 194.852243041992 454.067193603516 [1566][M]+ 86 1 12 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M866T202 9.17581890810105 0.00166893903142574 0.00216450216450216 0.00493007944534484 0.00565386624040257 1 1 1 1.08762916308422 Sc:Vv 0.461008342012837 5.64607431671585e-08 up 15242 M866T202 866.289550800577 866.285791007604 866.295434482058 201.8605 196.14 210.61 16 15 3759 4509.29148517955 1649.31564559937 2888.25777777778 2636.63321052632 1968.057 2402.49520407783 1807.45005128205 4530.55317647059 8835.79103333332 7001.58550000001 8314.44502439025 6341.36066666666 4468.3625 11022.8909090909 331.506216925544 0 269.26417061942 306.401861572266 50.3404029397403 478.915305001395 3929.36490610483 13569.7329433962 59140.0674242425 19430.6356451613 11272.32 19523.9128 [1568][M+1]+ 99 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M866T450 69.5054283206176 0.000150272379264424 0.00216450216450216 0.000798351723005797 0.00565386624040257 1 1 1 1.82238825218657 Sc:Vv 0.19311591497069 1.48912287135365e-08 up 15243 M866T450 866.363834043833 866.359653788933 866.367004833453 449.9055 441.276 451.744 14 14 14353 261.072946401743 433.331881009615 138.016625976563 498.470552884615 245.495333158053 352.011852557843 9999.29777777776 10548.7397096774 11197.8378947368 8934.88225000006 9313.9216666667 9354.57211764708 5708.84000000001 11450.88525 349.359426645132 213.893737792969 362.18497643104 141.571514423077 136.674466646635 202.15283203125 35786.6949999999 48884.2310526315 3531.57125 5720.37487500001 5295.24840000001 14807.130625 [1569][M]+ 29 2 179 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M867T374 15.5781316574362 0.00920477989418948 0.025974025974026 0.0194082850100405 0.0457561617285921 0.888888888888889 0.583333333333333 1 1.43887992841477 Sc:Vv 0.22059236949914 1.73123669634399e-09 up 15247 M867T374 867.235964712084 867.230436109609 867.238100618739 373.539 371.037 380.084 14 14 61232 815.400371204723 0 0 192.590664950284 0 0 37089.0675 47907.3843636362 58906.8700000003 69660.3333333335 73369.9999999998 56531.1599999996 52142.4218181817 65095.0384615385 0 174.43939443735 0 0 0 172.419133966619 65594.4818181817 10816.704 201831.1995 360270.797727272 235638.947368421 193408.307368422 [1571][M]+ [M+K]+ 828.273 3 13 182 FALSE FALSE 0 0 1 0 - - - - - - 3 maltopentaose;verbascose;stellariose MALTOPENTAOSE;CPD-8065;CPD-12463 4 Scabraside;Amylopectin;Cellopentaose;Verbascose C17918;C00317;C06218;C08252
M867T450 40.7032875795395 0.00613073021338013 0.0151515151515152 0.0138880530093854 0.0286669397548059 0.916666666666667 0.666666666666667 1 1.5603166561101 Sc:Vv 0.207949668275808 2.39222688552036e-08 up 15249 M867T450 867.364822017743 867.359051430858 867.370451716502 449.99 447.9 452.369 13 13 6835 355.501981295072 210.974817911784 289.727654593332 231.34285560021 92.6345825195312 385.13774617513 6134.85649999998 6374.61688888886 6324.90757894736 4782.9013846154 5263.9926153846 4442.23076923079 3090.47857142859 4969.67299999998 373.477427164714 487.13402557373 267.980072021484 231.237079326923 235.740879939153 101.914989764874 14729.668 22514.8533333334 1809.261 208.377920968192 4258.1875 8786.99999999999 [1569][M+1]+ 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M867T493 22.1861694801625 4.13913595113956e-06 0.00216450216450216 7.11889540964963e-05 0.00565386624040257 1 1 1 1.69423403891913 Sc:Vv 0.387086263199878 0.08710466201291 up 15245 M867T493 867.234534345664 867.226207898578 867.23656464528 493.301 489.947 500.397 16 14 10810 808.212536898526 2371.58333333332 1416.4196472168 772.00929857337 1015.08407176625 484.421538461541 15002.4652619047 5687.35957894737 5377.35016666667 5124.45109812419 7518.6626976744 9366.40533333335 9504.78 11099.4961951219 621.590971679688 1443.63755289714 355.439300537109 456.889919115149 395.764899359809 988.875148925781 38691.8863157895 35814.5008571429 58039.7059565216 11833.6823861258 31691.1838095238 45223.6302727274 [M+K]+ 828.272 144 9 92 FALSE FALSE 0 0 1 0 - - - - - - 3 maltopentaose;verbascose;stellariose MALTOPENTAOSE;CPD-8065;CPD-12463 3 Amylopectin;Cellopentaose;Verbascose C00317;C06218;C08252
M867T519 325.531831828953 3.59250686929196e-08 0.00216450216450216 3.69474745790837e-06 0.00565386624040257 1 1 1 2.38254451999724 Sc:Vv 0.352177413899488 0.19496831276246 up 15246 M867T519 867.234621892774 867.228081083836 867.23693683964 518.714 513.015 520.386 15 15 173349 664.27822265625 556.7431640625 646.001999999995 468.168561662946 337.59140625 538.856964111328 11089.9861333333 11393.2193030303 13544.4983333333 18342.8243157895 20476.855882353 24016.1388500001 19356.4423529413 28418.0706 161.616177645597 743.336110968339 182.54443359375 0 325.067376999628 0 662350.093871796 192153.862384615 125020.3572 357568.5424 264004.934210528 409180.782599999 [1570][M]+ [M+K]+ 828.271 91 10 358 TRUE FALSE 0 0 1 0 - - - - - - 3 maltopentaose;verbascose;stellariose MALTOPENTAOSE;CPD-8065;CPD-12463 4 Scabraside;Amylopectin;Cellopentaose;Verbascose C17918;C00317;C06218;C08252
M868T374 29.4636000981997 0.00101645064013465 0.00432900432900433 0.00335026918308467 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.80283818196881 Sc:Vv 0.192908364211401 5.56453990537812e-08 up 15251 M868T374 868.239094093421 868.235962292084 868.242697082511 373.539 371.037 380.695 14 14 18952 228.536114501953 156.333333333333 215.228260387074 0 0 0 15469.0145999999 20134.793 22163.7330000001 25820.1132 25984.1599999999 17922.5024999999 18349.285 23418.5345454544 0 0 0 212.934173583984 0 429.139559659091 21300.912 4331.68124999999 72096.2805882355 125086.479545454 86698.2936842109 68558.2385882355 [1571][M+1]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aromatized C11442
M868T519 26.7321920706911 0.000973156665530803 0.00216450216450216 0.00324060850700078 0.00565386624040257 1 1 1 2.04724651960776 Sc:Vv 0.278935351118454 0.224827230394953 up 15250 M868T519 868.237731853917 868.234844861616 868.24050330299 518.924 513.015 520.386 14 14 59695 332.139111328125 0 474.466552734375 0 168.795703125 0 5618.79718749999 5280.50610000006 5659.67633333334 9815.22076923091 7157.31250000003 9078.10586206895 7406.07273333343 10301.9454999999 0 0 0 0 0 0 226406.448599999 68714.5086249999 41938.9861578948 118778.586842105 91078.0380000003 140404.3821 [1570][M+1]+ 91 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aromatized C11442
M869T316 8.14569778022105 1.89061221931028e-05 0.00216450216450216 0.000187938446742722 0.00565386624040257 1 1 1 1.24365997024953 Sc:Vv 0.343271621329056 0.109602298566601 up 15255 M869T316 869.30095164905 869.292930506824 869.307267557906 316.188 313.912 318.736 13 13 8298 755.886688232422 1602.15498262293 1931.60234069824 1285.12339274089 1174.44049790326 911.092147827148 4938.93124999997 5079.83707692307 11234.5714285714 11500.739 10156.185 6598.17079999998 9971.10295274523 12141.8216111111 460.353917738971 927.85689051011 1331.57452053494 237.732948303223 721.361855899586 699.997807820638 7520.05962499997 14285.8333043479 20135.2672727273 21374.55 24993.7402702703 26478.1435428571 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M869T374 8.44997051222997 0.0157783090590741 0.0649350649350649 0.0304207247634527 0.0986486055616434 0.833333333333333 0.5 1 1.00523415040276 Sc:Vv 0.230729005516202 0.0307278646231581 up 15253 M869T374 869.235869858308 869.229490306983 869.23952205056 373.534 371.037 380.695 14 14 9911 0 0 0 0 0 0 7840.54439999996 11445.1708 12440.571 15986.8928571428 14277.315 9946.4727272727 12113.721 14973.2999999999 173.99062832919 374.95439009233 0 638.262927246094 0 1846.13112792969 12594.0736363637 2598.375 40040.6000000001 67442.029090909 46768.9786666668 41514.7411764705 [1571][M+2]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3-benzyl-3,6 -bis(glutathione)- 6-(hydroxymethyl)-diketopiperazine CPD-17046 0 - -
M869T519 11.4303149959976 0.00454344199571523 0.00216450216450216 0.0108970313226487 0.00565386624040257 1 1 1 1.49267182641813 Sc:Vv 0.390864861613857 0.0708714653896586 up 15254 M869T519 869.237597003856 869.234710546866 869.241207897887 518.911 513.015 520.386 14 14 27860 0 0 0 148.502714269301 0 0 1671.43759999998 2927.93173333335 3652.56149999998 5464.21527272734 5124.42733333338 5568.3431999999 4305.93449999999 6937.34133333335 0 189.919893704928 0 396.738647460938 0 0 108619.552068965 31730.0494736843 25246.9872 59849.3605263156 45929.5475000001 75046.7447999999 [1570][M+2]+ 91 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3-benzyl-3,6 -bis(glutathione)- 6-(hydroxymethyl)-diketopiperazine CPD-17046 0 - -
M86T287 0.152977459633738 0.000223947448351518 0.00216450216450216 0.00106847509923605 0.00565386624040257 1 1 1 1.41189311111409 Sc:Vv 0.109898232821006 1.12851168824339e-08 down 107 M86T287 86.0957127004802 86.0951955913702 86.0962114781122 286.668 275.662 307.098 50 26 112668 259460.802631579 128933.550500001 170963.829473684 389834.966518518 268968.240684211 499224.770526315 141927.319578947 160364.512 161252.364000001 179230.50805 166256.401736842 125471.054421053 149697.757055555 147992.46205 109097.84 74841.1335000001 98919.4300000003 151056.1 114421.410526316 105187.8 89047.2315789474 50093.6442999999 69993.3677419353 63997.9525714286 69771.5651499998 59838.75 [M+H-2H2O]+ 121.111 103 6 125 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M86T33 0.0976651589616641 1.11199415352271e-06 0.00216450216450216 2.99169685651406e-05 0.00565386624040257 1 1 1 1.52995439530285 Sc:Vv 0.11552602058214 0.0479251200779482 down 109 M86T33 86.095539287157 86.0953211023034 86.0964563804641 33.215 31.878 35.97 20 20 41003 32346.7368 20274.2814285714 31032.936 24256.1675 42506.634375 60108.55512 22724.834 25086.38 20633.47248 21818.7915652174 20360.4084 19866.0190666667 18236.7484444444 16157.1577826087 15175.1289230769 9617.8005 16055.2296875 89477.3148387097 9585.66666666667 35098.8315 6561.86527503621 3902.43249676444 1717.35327148438 4752.0510110401 3300.25314331055 2960.61688071803 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Piperidine;(R)-2-Methylpyrrolidine C01746;C20809
M86T392 3.14561325701259 4.29370239154705e-05 0.00216450216450216 0.000331893879141477 0.00565386624040257 1 1 1 1.09513874177234 Sc:Vv 0.173226274354907 0.155639307225259 up 108 M86T392 86.0957048170302 86.0949755823886 86.0963682633373 392.1725 389.618 395.228 26 26 6835 6060.248 6929.21 4552.79285714286 8714.89795588235 7814.28153846156 4308.031 14315.09875 13400.5143529412 18772.4192941176 19689.3963529411 15133.9787692308 15762.1906071429 12415.7577777778 13510.4676923077 7823.63529411767 13415.2293333333 9477.39000000002 9817.56540000001 5054.48854166667 7232.39749999999 28744.692631579 36449.6780000001 14690.588 19033.7952857143 22178.0023529411 24274.74 [M+H-H20]+ 103.105 26 1 125 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M86T42 0.157336408214795 3.30985774959059e-06 0.00216450216450216 6.21629354024546e-05 0.00565386624040257 1 1 1 1.29987296851573 Sc:Vv 0.175026160143291 0.14421367839574 down 106 M86T42 86.0590938723213 86.0534479680047 86.0611256933327 42.115 34.357 59.45 27 21 19468 19578.5058 30710.8682692308 18789.199 19579.1989473684 27043.9643142857 42552.4733333333 11623.322875 11578.5350689655 9759.02288571428 10622.1291 11128.8703846154 6102.20666666667 11313.3725 11237.833125 9152.00955652307 5907.024375 17768.8815 72470.5528 11868.9981428571 23727.168 8389.31433333333 6507.16049343607 5969.34472722593 3125.89757142857 6508.29937986894 6996.85994084676 77 1 56 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M871T313 0.138331825730086 1.39658336002633e-05 0.00216450216450216 0.000155048447250515 0.00565386624040257 1 1 1 1.46122840738319 Sc:Vv 0.811720167591676 0.221366943461252 down 15257 M871T313 871.174506029577 871.167924061129 871.180477650548 312.8605 310.516 315.235 16 16 9741 26663.6042222222 14109.6551538461 9853.67272727274 9714.95999999995 21349.4999999999 18117.75 25467.1887272726 25441.3004444445 7524.209 4395.18084210527 4406.73542567662 8313.38953846152 9569.34461538464 3068.55708312988 8204.03076923077 4392.33444213867 5700.24000000002 6066.35341644287 23431.04725 17875.7151578948 5903.13726806641 2420.84220534105 3066.52157827524 2720.10945012019 2656.6611328125 4881.76556396484 [1572][M]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M872T313 0.267272442315822 0.000329697060400101 0.00216450216450216 0.00142025565707616 0.00565386624040257 1 1 1 1.16457965677733 Sc:Vv 0.554257508913901 0.0139605225051388 down 15259 M872T313 872.179349525319 872.173534750669 872.186221730449 312.8605 311.114 315.235 16 16 5398 13097.0399999999 5615.05435714286 4001.08859999999 5368.04320000001 7483.95587500001 7539.88200000004 12288.5445833333 11284.7123125 5860.4 3746.01230769231 2902.26434326172 7251.70242857145 5859.15049999999 2336.30282315341 5551.27294444446 2685.03299999999 3656.40818181816 2755.68443991921 10054.8916000001 7642.55696244673 2448.5458984375 1672.50748235529 1391.75274103338 2669.04036643288 2399.6357865767 2937.15010070801 [1572][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M873T38 10.2515264715441 7.80791287564494e-05 0.00216450216450216 0.000494332965422496 0.00565386624040257 1 1 1 1.42942263684819 Sc:Vv 0.306333847399971 2.28543174443306e-07 up 15261 M873T38 872.628641395807 872.623919651338 872.635261420366 38.31 35.894 42.489 23 23 52653 1073.69991531372 7301.83333333333 1411.98291778564 2725.6455 2745.085 3896.904 5585.99580000001 3279.211 2088.58665466309 3472.74 4216.058 2443.4506 2847.912 3606.4 22441.925 6622.4594 12388.135 12990.9 18235.2342857143 2725.12 13192.1066666666 33376.835 73648.90875 30519.468375 46337.7442857143 43521.84375 [1573][M]+ 8 4 304 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M877T443 5.30975283260826 0.00180635084620785 0.00216450216450216 0.00524376960465818 0.00565386624040257 1 1 1 1.2232674319848 Sc:Vv 0.45087842160523 3.59347590626982e-08 up 15268 M877T443 877.186252698611 877.182289420297 877.191253082886 443.4825 437.826 444.802 20 20 5128 2568.13818181819 2155.32333333335 2614.78800000002 714.706380208333 1287.97142857143 485.912200927734 7460.51692307692 8727.42461538458 7099.18737500001 4551.67336363636 3190.51204057173 7749.75166666667 4032.33000000001 1564.08 1254.52407836914 991.37666666667 2478.69444444445 1038.6075 956.592000000005 1348.49030812581 21123.2 7790.10194999998 4695.77575675676 8984.68348717949 4475.7175 5023.65825000001 31 1 89 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M877T509 19.5275441768117 0.000614972962999394 0.00216450216450216 0.00228932965463797 0.00565386624040257 1 1 1 1.63898857718096 Sc:Vv 0.175491204696882 8.13437713189615e-09 up 15267 M877T509 876.946294695082 876.941758791779 876.949314292323 508.577 500.395 514.147 15 15 6233 1248.2713508606 715.218148367746 44.789794921875 1124.71 424.693139648437 634.863128662109 12700.9226250001 11756.63 12107.9104375001 10514.0240624999 9009.87499999996 8687.31999999997 10744.7072857143 6937.94620000006 705.986263877467 312.106132507324 2024.03214757583 195.279750823975 579.257995605469 912.029751864347 34772.0357142857 35032.4370967742 11361.752 34044.9962666666 7140.08444444443 8743.36320000004 [M+Na]+ 853.96 90 4 65 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M878T504 0.0252804160813202 0.000142572371143303 0.00216450216450216 0.000769615871226727 0.00565386624040257 1 1 1 2.10270366294608 Sc:Vv 0.409176002793714 0.0313459713764196 down 15269 M878T504 878.396932613733 878.392573339371 878.401031866901 503.693 501.669 508.204 13 13 2050 8207.69526315791 2810.31678571429 7104.30756756754 7318.04082456141 3283.43265957447 6701.38900000002 3495.1266875 2201.90364786784 1589.93899999999 2380.86613333333 2243.26044444444 1177.02545454546 1624.32872727273 3882.66736363637 288.523293887868 260.695404052734 544.379528045654 474.209256998698 402.08935546875 926.277413760915 437.227799479167 593.016310628255 23.9076334635417 298.2666015625 111.905269622803 342.737293444182 84 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Monoammonium C18610
M87T257 5.35203622401851 0.000303526467082601 0.00216450216450216 0.00133304470432953 0.00565386624040257 1 1 1 1.09991088302602 Sc:Vv 0.656076610213218 6.17154739187786e-08 up 113 M87T257 87.0433654060297 87.0365402664783 87.0440027956817 256.947 229.203 274.478 15 13 2737 3041.66719999997 15538.0328800367 15682.4331136364 15008.687826087 16561.289889381 11455.2285294118 1952.18800000003 19781.4681 17367.6194499623 9836.95142857143 15355.9450099779 9750.97499999999 2114.2644 5811.78738461538 13774.0815482762 10462.5942857143 15009.3483154297 15835.5483176491 10901.9618566604 16669.1212383768 13718.1063842773 13411.4347998301 10349.7396278381 5892.4468 5892.33714285714 10677.5890232966 [M+H]+ 86.0406 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M87T288 0.105404543678039 0.000843995801600801 0.00216450216450216 0.0029127725705821 0.00565386624040257 1 1 1 1.41629248416723 Sc:Vv 0.304365101838139 2.27757615430093e-08 down 116 M87T288 87.0988235498624 87.0979636572599 87.0996488533219 287.829 276.159 290.445 32 26 7652 15949.9806666667 7638.17684210527 13473.7772631579 15481.556631579 22506.5284375 49583.0541999999 14641.08078125 9717.835875 10604.2772142857 16450.434 16434.8551515152 5867.88266666667 11242.99 14850.0002368421 5568.45928571429 3793.02545454545 10450.1052 19501.2964545454 8015.26375 3950.17220000002 10099.8850833333 3152.48400000001 4184.73194117648 3160.38200000001 3353.97333333332 5487.6888888889 197 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M87T98 0.0767841517626083 3.66687748963411e-05 0.00216450216450216 0.000298918331058558 0.00565386624040257 1 1 1 1.61349005929001 Sc:Vv 0.207086850024154 0.162856697579304 down 112 M87T98 87.0432997118099 87.0430992421409 87.0436140200542 97.5345 94.154 106.151 14 14 8627 91675.0792 73939.9774354839 106207.739773873 22396.1344 77976.4050163934 59267.8066909091 43754.6364423077 32351.9278913225 41286.0409192172 36478.5384 31136.3988754966 29397.6541783403 36326.0875555556 20156.7509230769 35528.8583783784 12932.1716308594 37910.7596428571 89591.15016 11541.1938227439 64726.5153061225 6922.64222412109 6019.24549796364 3844.20521739131 6856.26317098189 5188.23303361373 4906.68414491596 88 2 18 FALSE TRUE 3 score{0.9819}adduct{(M+H-H2O)+}name{(R)-3-Hydroxybutyric acid}labid{L0122};score{0.9812}adduct{(M+H-H2O)+}name{DL-3-Hydroxybutyric acid}labid{L0367};score{0.9696}adduct{(M+H)+}name{4-Hydroxybutanoic acid lactone}labid{n00022} 3 score{0.9761}adduct{(M+H-H2O)+}name{(R)-3-Hydroxybutyric acid}labid{L0122};score{0.9754}adduct{(M+H-H2O)+}name{DL-3-Hydroxybutyric acid}labid{L0367};score{0.9613}adduct{(M+H)+}name{4-Hydroxybutanoic acid lactone}labid{n00022} 1 3 (R)-3-Hydroxybutyric acid;DL-3-Hydroxybutyric acid;4-Hydroxybutanoic acid lactone HMDB00011;HMDB00357;HMDB00549 Lipids and lipid-like molecules;Lipids and lipid-like molecules;Organoheterocyclic compounds C01089;C01089;C01770 625-72-9;300-85-6;96-48-0 92135;441;7302 4 methacrylate;vinyl acetate;diacetyl;crotonate CPD-13859;VINYL-ACETATE;DIACETYL;CROTONATE 9 Diacetyl;gamma-Butyrolactone;2-Butenoate;2-Butyne-1,4-diol;Cyclopropanecarboxylate;Succinic;beta-Butyrolactone;Vinyl;Methyl C00741;C01770;C01771;C02497;C16267;C16835;C19201;C19309;C19443
M891T343 29.9133762725091 6.93876266190319e-05 0.00216450216450216 0.000456258571677829 0.00565386624040257 1 1 1 1.66895665651882 Sc:Vv 0.373362595906749 4.55098311771089e-08 up 15275 M891T343 890.90587945937 890.901697726057 890.912991746266 342.599 340.942 344.353 13 13 8544 0 57.3125348772321 0 583.503333333335 0 0 941.449142857143 2010.14760000001 1526.42966666666 1372.8 1400.55599999997 3105.47045454545 1696.28800000001 1790.96374511719 0 0 57.8744201660156 0 24.8915405273438 34.923575265067 24695.1876923077 40333.0585263157 8998.4204999999 20665.5782666667 16181.7318181819 23290.0338461538 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M893T501 3.6451175202035 0.000672952417388937 0.00432900432900433 0.00244798934753766 0.00981981553079373 0.972222222222222 0.888888888888889 1 1.0038950388345 Sc:Vv 0.247399936101961 0.0599567901907948 up 15279 M893T501 893.272020166568 893.262960806654 893.275409174385 500.949 484.448 503.387 25 23 4815 3557.06627777779 2725.20021052632 6811.45 1226.10920061384 2379.36019354839 2216.89617047991 11847.5296086957 8450.66074074074 6143.77014285715 8586.04699999999 6740.74424000001 5254.95331578947 7664.05727777778 9319.77149999999 1277.13226666667 3712.1931 6680.08994805195 2093.6505882353 715.315415700277 2251.68505 35895.3403030303 23005.4625 21062.5873333333 10536.8290526315 25862.7984166667 26923.9950000001 [1574][M]+ [M+Na]+ 870.282 58 3 13 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M893T509 7.90615586943317 0.00284341694427309 0.00216450216450216 0.00749552758157371 0.00565386624040257 1 1 1 1.23105088028482 Sc:Vv 0.903219416867286 2.66573086890892e-08 up 15278 M893T509 892.923464028566 892.919450646387 892.928360361977 508.764 504.335 512.448 17 17 33762 408.910986328125 1192.27864379883 167.299499511719 1760.4970942906 0 1052.04150390625 162606.39188889 42736.995294118 35967.146235294 30328.37775 24511.0178571427 44867.6349374998 68086.2749999998 6288.13866666668 1073.59380000001 189.416455078125 5410.56666666666 579.753112792969 0 1967.2157142857 52421.6605 26843.8949166665 9787.90312500001 13108.4571428572 7412.06013333336 8664.80999999999 [M+K]+ 853.96 90 5 141 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M894T452 9.23488543832263 0.00232145784351204 0.00865800865800866 0.00640840100168373 0.0176845392272772 0.944444444444444 0.777777777777778 1 1.13495549137977 Sc:Vv 0.203093209589025 0.187719484465838 up 15282 M894T452 894.283337648322 894.277206001506 894.289263667925 451.7 450.494 454.983 13 13 4045 345.716999999999 965.615726047092 1206.96281738281 431.663177490234 571.569493910846 245.076609892004 5245.27664705881 4801.59828571429 5527.94666666667 4142.41726315788 4021.68999999999 2633.565 4931.13985000001 3892.81297297298 126.133293600643 284.353576660156 215.861116297105 65.9769789751838 85.1181712431066 515.321565515855 6965.39076923075 5186.00804766487 11969.335 782.166022406684 10814.805 6191.61209090909 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M894T500 6.34359416206742 0.000470980519232753 0.00216450216450216 0.0018581603908119 0.00565386624040257 1 1 1 1.27373780466268 Sc:Vv 0.284946476292834 0.189585650999691 up 15281 M894T500 894.27454685359 894.269156312013 894.277438474931 500.419 497.637 503.12 16 16 2290 1757.476 1198.4915 1339.13076923077 276.572306315104 385.742280847886 865.127577039931 5290.80727272727 2566.31573333335 2793.82888793945 3367.28857142857 2804.72571428572 2418.63979085286 2632.18342857143 3720.89666666668 544.655408357319 984.718614366319 1529.46577777778 389.853225708008 161.921968005952 644.251505533854 16470.7245 9830.67166666665 8266.79700000002 3518.17352631577 9722.38519999998 10895.2486956522 [1574][M+1]+ 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M894T508 8.44113630263091 1.51061438784308e-05 0.00216450216450216 0.000162789123353539 0.00565386624040257 1 1 1 1.05688832639319 Sc:Vv 0.771822301358034 1.7534085101852e-08 up 15280 M894T508 893.925806923324 893.914841976859 893.928499171114 508.224 499.414 512.246 15 14 13328 0 581.32177734375 0 878.805426964393 844.134951077975 420.693411690848 49317.4089473686 16491.7900000001 11729.8776923077 12169.465 10131.3469285714 16091.2212857142 19337.6988000001 3427.12020000003 471.230145622702 134.943310546875 518.469079589844 87.3619937896729 111.899008614676 280.372292258523 15855.615 10389.9294782608 4516.46571428573 3505.55866666669 4778.5124615385 4690.12571428574 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M895T296 0.333275699875915 0.0281363382786569 0.0151515151515152 0.0496769678843925 0.0286669397548059 0.916666666666667 0.722222222222222 1 1.08494964013561 Sc:Vv 0.235404060587458 0.084640200740605 down 15283 M895T296 895.412652572022 895.408194855519 895.417978540855 296.381 294.112 302.446 17 17 3681 3247.3983 13364.033 10564.3611764706 7416.26666666668 7456.15324999998 8276.94705882356 5541.20666666668 4674.85699999999 5694.20638461538 4857.06285714284 4156.61350000001 3881.6322 3147.84015251608 2715.82762499998 923.720454915365 353.047721354167 9231.78768421051 2285.85882568359 978.010035923549 8967.47268750002 7919.6842105263 6221.01562499999 170.410357306985 1171.26109313965 756.269940544577 607.682565689087 [1575][M]+ 53 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M89T304 0.0877192528843811 0.000336126501860862 0.00216450216450216 0.00143965001179532 0.00565386624040257 1 1 1 1.70351420438241 Sc:Vv 0.792643517425083 0.256475128075925 down 121 M89T304 88.5036509667425 88.5030757155565 88.5043380696517 303.547 301.296 306.085 17 17 3076 7332.62666666668 6172.80840000003 2863.67857142858 5202.49175589425 6759.23661538461 5829.88791765485 15273.2046190476 17037.1605882353 4708.8484444444 3249.419875 2252.95833333334 6737.85 6351.56806666668 0 5458.05000000002 3834.87538461538 5859.19092857144 5497.37499999998 8711.61575000002 8253.40666666666 3824.68152794471 918.772430419922 0 183.192070594201 0 158.652814592634 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M905T400 6.23231993962819 0.00182685696071226 0.00216450216450216 0.00529545298005277 0.00565386624040257 1 1 1 1.27316963399832 Sc:Vv 0.160053847991141 0.134999681008191 up 15289 M905T400 905.250734714381 905.247122393985 905.252798866366 399.642 396.153 400.768 13 13 5810 2580.5826 1948.51688232422 1033.78343582153 203.267740885417 439.947875976562 920.594089508057 4910.27821428571 5930.5854375 5525.6434000651 4643.27111764705 3761.66094970703 6071.71757142854 5784.96470588236 6055.20533333332 991.193487167358 444.931201171875 1353.94395446777 299.738028971354 368.765630722046 1189.5111735026 7392.58875000001 6976.22095238093 9955.98999999999 19410.7818823529 13065.507 10047.6258333334 18 1 22 FALSE FALSE 0 0 1 0 - - - - - - 1 celosianin II CPD-8676 1 Corynebactin C12219
M908T509 59.6070440435114 1.96187658991137e-05 0.00216450216450216 0.000191576271325481 0.00565386624040257 1 1 1 2.01351158241663 Sc:Vv 0.487828237090255 0.279078380442272 up 15290 M908T509 907.899312122762 907.89596240924 907.904544287001 508.722 504.935 512.246 15 15 10594 203.773707798549 435.991333007812 57.9452853732639 659.586223895733 211.188115046575 209.438711313101 12482.077263158 37857.4968235297 32145.6548571428 28756.3151428569 23905.4028571428 20318.5164 12853.9125 6711.17857142861 556.818919462316 379.8404296875 1612.03184814453 390.559501647949 0 1159.49866666667 11696.2311111111 15634.544 10573.8035294118 5185.90646428573 7793.23184615391 8664.55176470591 [1576][M]+ [M+K]+ 868.94 90 2 49 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M909T501 26.4581656736122 6.02198363062402e-05 0.00216450216450216 0.000412983393781756 0.00565386624040257 1 1 1 1.85873387694342 Sc:Vv 0.233212867996388 0.220815715937611 up 15293 M909T501 909.244573903509 909.237846854692 909.252075807273 500.608 496.197 503.12 19 19 5923 872.469444444447 821.3344 1158.16617647059 389.948455810547 1041.01446126302 132.334917068481 6486.58406249998 4593.78342857143 4441.87209523811 6665.42277142856 3851.84799999998 6323.70142857142 4351.99433333335 6879.0552631579 562.573651482077 1001.67702907986 1539.4332 433.088172912598 395.985934448242 600.092999999996 41090.5755882353 27558.7452631579 26616.6 16438.4835777778 24691.2731428572 34777.0313333333 [M+K]+ 870.282 58 4 28 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M90T259 0.202590243894539 0.00076308607946995 0.00216450216450216 0.00269720334387482 0.00565386624040257 1 1 1 1.05199545935478 Sc:Vv 0.456519302392732 0.0100850831315671 down 124 M90T259 90.0540791864173 90.0526639276313 90.0545038539258 258.792 240.081 264.477 29 23 3002 18012.3077142857 15384.3284210526 12486.4678571429 25532.9088888889 12870.7449444444 10161.7235294117 13190.5211428572 14661.5785227273 9564.93566666665 16214.3351052631 15308.282 2919.09675 4498.56125000001 10271.2814615385 12025.5602307692 7086.84827586207 18490.8775862069 17226.1566666667 17347.2301 20629.326375 6195.4875 4765.40869565219 4649.9275374874 1437.0577 7778.60977861958 5470.54038956586 [M+H]+ 89.0492 63 18 687 TRUE TRUE 2 score{0.9983}adduct{(M+H)+}name{Sarcosine}labid{S0074};score{0.9961}adduct{(M+H)+}name{L-Alanine}labid{S0087} 2 score{0.9921}adduct{(M+H)+}name{L-Alanine}labid{S0087};score{0.9898}adduct{(M+H)+}name{Sarcosine}labid{S0074} 1 2 Sarcosine;L-Alanine HMDB00271;HMDB00161 Organic acids and derivatives;Organic acids and derivatives C00213;C00041 107-97-1;56-41-7 1088;5950 0 - - 0 - -
M90T354 0.0773379662653594 1.74964753595758e-05 0.00216450216450216 0.000179186464113704 0.00565386624040257 1 1 1 1.53990273040888 Sc:Vv 0.0445667530639984 3.91976818114392e-09 down 123 M90T354 90.0540950935268 90.0533416687341 90.0546124569748 353.5905 350.19 359.854 26 26 68854 154191.910894737 142053.372631579 120888.791111111 282459.6682 265511.899999999 191764.9045 221637.638849999 208815.165789474 201740.999210526 214301.84904762 213580.926899999 192904.217999999 210424.101 216088.968499999 287015.36 272943.543157895 281776.295238095 348585.774999999 421915.199500001 286702.85456 45971.85375 32186.9215294118 7971.78294117644 12118.293 11257.7128571429 20629.6669444444 [6][M]+ [M+H]+ 89.0413 49 20 240 TRUE FALSE 2 score{0.9935}adduct{(M+H)+}name{Sarcosine}labid{S0074};score{0.9836}adduct{(M+H)+}name{L-Alanine}labid{S0087} 2 score{0.9651}adduct{(M+H)+}name{L-Alanine}labid{S0087};score{0.9611}adduct{(M+H)+}name{Sarcosine}labid{S0074} 1 2 Sarcosine;L-Alanine HMDB00271;HMDB00161 Organic acids and derivatives;Organic acids and derivatives C00213;C00041 107-97-1;56-41-7 1088;5950 0 - - 8 L-Alanine;beta-Alanine;D-Alanine;Sarcosine;Alanine;Urethane;2-Nitropropane;HMMF C00041;C00099;C00133;C00213;C01401;C01537;C02116;C11488
M910T421 8.35815605461478 0.000669677510153213 0.00216450216450216 0.00243909494636658 0.00565386624040257 1 1 1 1.42702589394688 Sc:Vv 0.198856970906514 0.0957677714044116 up 15294 M910T421 910.28771285173 910.283892902968 910.293904395711 421.075 418.754 422.391 13 13 4738 0 613.949937086839 363.438186645508 216.804565429688 391.463341346154 0 6631.24800000001 4938.97409999999 5821.17399999997 5795.84000000003 7118.15416666672 4502.91111111113 4770.32200000002 7474.92549999998 0 241.264809348366 0 101.217491736779 0 0 6112.56170099432 6495.45725 13824.0823529412 6480.17499999999 17240.7529411765 13619.5997857143 [M+Na]+ 887.299 5 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M913T332 9.58072898353419 0.00158640732651748 0.00216450216450216 0.00473505735919421 0.00565386624040257 1 1 1 1.46424329522313 Sc:Vv 0.271953883903179 0.234506335412554 up 15296 M913T332 913.023877944505 913.020157957387 913.029047533428 332.4745 328.896 336.206 16 16 2308 699.581157977764 531.502467564174 1526.31374999999 96.1315002441406 98.5672020545372 826.60879281851 2853.14400000002 2682.24676923076 3592.89612500001 2349.87076923078 4959.35644444444 3159.89800000001 3083.78025000001 2435.15563636363 367.201812744141 146.070838341346 754.611111111115 290.669501168387 0 271.111855643136 5698.69457142858 6706.48999999999 6016.95200000001 1891.91325 10526.3742105263 7847.75476190476 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M918T437 5.98113292415802 0.00444735557272734 0.00216450216450216 0.0107256532243191 0.00565386624040257 1 1 1 1.2055931231151 Sc:Vv 0.123656648329161 0.0961553013045788 up 15301 M918T437 918.028302513942 918.024864002553 918.030637291964 436.632 430.465 439.076 14 14 6454 0 0 0 169.466048020583 0 394.889320373535 7624.94916666667 7458.642 6068.86615384612 6767.21353846154 5525.60911111111 5417.99999999996 7400.41875 6931.79818181818 0 0 0 0 0 164.264399210612 7865.0785714286 16954.7142857143 4354.14436363636 25886.8168749999 6181.19090909094 10496.1210000001 7 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M919T437 6.3889116851241 0.00484521949525871 0.00432900432900433 0.0114802993965652 0.00981981553079373 0.972222222222222 0.833333333333333 1 1.24608008665794 Sc:Vv 0.256311072205793 0.248559153322152 up 15302 M919T437 919.031589924774 919.027565105798 919.035414486931 437.083 430.465 439.076 13 13 4784 99.4239807128906 206.696228027344 0 0 0 181.536796569824 5359.80627272726 3497.2511111111 3248.50500000002 4215.51923076925 1843.96822222222 3628.79999999997 3774.52727272726 3686.89300000001 0 0 86.2362530048077 136.086918757512 0 160.067863464355 6071.04916666667 10350.8041666667 2210.80408824574 14175.0997741936 4653.02999999999 4886.54990909094 133 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M91T249_2 6.80540415059328 1.70548921472041e-08 0.00216450216450216 2.63834693387736e-06 0.00565386624040257 1 1 1 1.36711901050864 Sc:Vv 0.249585703798093 0.235856882357126 up 129 M91T249_2 91.0535647465005 91.0526325227432 91.0539345125208 249.457 238.546 253.32 15 14 6350 2828.09063485952 3090.93721008301 4500.26209026834 3813.52458788001 2980.92660245028 3024.27279246937 18402.7855263158 23626.425 15543.0261666666 25227.4733125 10923.9396315789 16304.8785 19094.6608695652 22277.9188947368 3838.13935122283 2643.54858398438 5119.56173983487 5074.33300503817 2401.50385317595 4695.14747619629 35911.2236 34290.3723809524 28557.0581818182 43794.810255814 49296.6905689655 31355.429090909 68 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M91T353 0.110732635530026 9.56307301139907e-05 0.00216450216450216 0.000574811090976579 0.00565386624040257 1 1 1 1.42937388599764 Sc:Vv 0.166244902474337 0.159324858842915 down 130 M91T353 91.0574866854606 91.0551172937811 91.0584709085195 353.1065 350.19 364.484 16 15 4391 9795.15266666668 9552.58333333332 5704.5068359375 10610.5588235294 8544.76153846151 6972.66571428574 8801.46654545455 6535.774 10555.1534830729 10887.2165649414 8807.28855183919 10542.6625 9072.57999999997 10429.778116862 13096.2333333333 11562.9764705883 14998.2671250001 13285.0526315789 16360.6295294117 12418.223125 2502.48844691685 1455.81091308594 1767.87231445312 380.237051010132 1042.61771392822 1233.92870279948 [6][M+1]+ 49 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Diethyl C02272
M921T348 8.58756017429451 0.00320044257125813 0.00216450216450216 0.00822486642055183 0.00565386624040257 1 1 1 1.29012629461272 Sc:Vv 0.460218054552388 1.58449242011777e-07 up 15305 M921T348 921.073428091288 921.066193770599 921.077530182513 347.625 344.792 350.864 14 14 3759 442.8134765625 28.0624302455357 200.204053606306 78.2081768329327 0 0 13953.417 11864.2904117647 7576.53771428571 6895.29578571428 5195.98000000001 8420.55333333334 8728.91199999998 1530.24000000002 24.5423400878906 0 0 0 32.1559295654297 0 15240.4571428572 4838.42499999998 4255.69555555554 1525.56444444445 3070.37500000002 2408.87800000001 119 1 24 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M921T489 16.1187364397746 0.000111118775496546 0.00216450216450216 0.000636348486854792 0.00565386624040257 1 1 1 1.64436577046684 Sc:Vv 0.243900986725162 0.110662216072031 up 15306 M921T489 921.263075695067 921.256615292705 921.267133505365 488.7515 477.141 491.885 16 14 3929 588.232148822985 855.757141113281 1489.56192307693 145.661834716797 564.85400390625 401.857818603516 5070.14760000001 2958.59982352941 3650.8923076923 2909.63117647058 2996.53992716471 4549.78720000001 3687.61611111111 2392.184 258.588082449777 275.457054501488 589.404818886205 438.193860505757 196.837361653646 1337.65411376953 13146.36 24063.228 10571.81625 7708.72235294118 10235.4954545454 11788.6389545455 183 1 83 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M923T379 0.0365551005889055 9.46895148123193e-06 0.00216450216450216 0.000120222961733093 0.00565386624040257 1 1 1 1.81125658363176 Sc:Vv 0.158533803956895 7.83727210161512e-09 down 15310 M923T379 923.310801064429 923.308510245552 923.315219723676 379.048 376.924 380.967 14 14 6493 10342.6938461538 26835.3795652174 41807.271825 19704.7705263158 19436.5324999999 6516.63157894736 9962.6884761905 6935.5062857143 6063.79802181846 6260.59199999998 7131.94000000002 7782.05142857143 6684.09777777779 7804.9845 218.081909179688 987.760296630859 1602.67617458767 1225.87023925781 605.337733677455 2517.92399999999 931.927886962891 225.877807617188 1515.58954874674 414.276306152344 1063.90540193257 867.18994140625 [M+CH3COO+2H]+ 862.284 3 2 88 TRUE FALSE 0 0 1 0 - - - - - - 1 sirohydrochlorin SIROHYDROCHLORIN 1 Sirohydrochlorin C05778
M926T421 10.61234900391 0.00133686650834632 0.00216450216450216 0.0041602804496103 0.00565386624040257 1 1 1 1.39231383211847 Sc:Vv 0.126376320422387 0.110681576829567 up 15314 M926T421 926.262454253816 926.25815609945 926.265849217081 421.094 418.754 422.392 14 14 9792 0 206.631958007812 0 0 328.602067057292 0 6834.99000000002 9847.1632352941 7926.21046153845 7441.80923076926 8872.77300000001 8682.54545454545 8804.61174999999 9391.98142857144 0 218.300593449519 176.394836425781 0 203.489721679688 231.395513916016 19725.4671428571 20879.65825 28213.5960000001 17281.095 34850.8416666667 25275.0411111112 [1578][M]+ [M+K]+ 887.299 5 2 20 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M927T421 5.21274544262815 0.00362090372271955 0.00216450216450216 0.00908057453246586 0.00565386624040257 1 1 1 1.22748629567641 Sc:Vv 0.167787050028016 0.156100954701532 up 15316 M927T421 927.264335847896 927.260645036252 927.267741584762 421.075 418.43 422.374 13 13 4422 0 0 195.16127886091 0 0 0 3449.6061111111 3672.24092307691 2825.22249999999 4660.44015384615 4321.69333333333 3536.23111111113 3921.65000000002 4435.7900150844 0 0 260.758151783663 0 0 376.058894566127 9129.02960869566 11485.9091666667 11579.7666666667 7999.33866666665 14075.908 12233.23545 [1578][M+1]+ 5 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M929T353 47.4324099389748 0.000152510983759461 0.00216450216450216 0.000807689926153147 0.00565386624040257 1 1 1 1.74021106279432 Sc:Vv 0.126866927871865 0.0767297319262844 up 15317 M929T353 929.301554288352 929.294617050994 929.304075226867 352.679 351.008 354.18 13 13 18082 368.401822509766 123.441725510817 749.932888183594 138.636684570313 0 628.770056152344 15369.06 15408.848 13615.5 16990.3754166666 13441.5833333333 14556.4927317073 17664.5145454545 18370.8881632653 713.593564453125 161.676072340745 908.337354219877 393.794102260045 195.46100531684 280.696986271785 16535.4903225807 17528.5813333333 78942.0338461539 3896.75741577148 74820.3721999999 52192.8450000001 49 5 62 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M935T482 7.63957146823156 0.000312272494302198 0.00216450216450216 0.0013622959983343 0.00565386624040257 1 1 1 1.32165219729294 Sc:Vv 0.225691957990674 0.174889977022989 up 15322 M935T482 935.281096472675 935.276622582331 935.283985472638 481.6865 452.809 484.175 18 17 4491 1231.22430098684 2123.77217949761 4979.66725 1273.30857142857 476.724358809622 1153.4204037315 9756.50510526317 7969.49745000001 7723.64889655173 6325.48049999999 7381.45850000003 6867.828 7466.92263157894 3675.76099999999 630.792665100098 693.507762145996 1747.23885928883 1623.93812499999 139.388162231445 596.375198364258 18786.901 23936.6533499999 7310.74186206897 9552.02331818185 9084.7884 14103.8816470589 [1580][M]+ [M+Na]+ 912.292 131 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chlorhexidine C08038
M938T42 20.5803924878655 0.000730068594606274 0.00216450216450216 0.00260804629974279 0.00565386624040257 1 1 1 1.78567704114259 Sc:Vv 0.555070843978088 4.70670853209026e-08 up 15324 M938T42 937.583992218378 937.580775413418 937.590074808044 42.249 41.072 58.546 14 13 4362 616.795410380644 2920.52466666667 263.844352298313 53.6983498965993 161.097160788143 662.639543869916 1629.03370588235 1030.97324009946 629.203657670455 1168.407 1309.76416666667 354.162773132324 1414.31464301215 113.484649658203 2686.25875 235.885202106677 2220.2936 3115.64 2909.17 467.063794453939 9217.73572222222 17762.3548387097 23657.328 14498.149137931 13099.6695789474 11574.89025 [M+H]+ 936.578 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1-18:3-2-18:3-digalactosyldiacylglycerol CPD-8081 0 - -
M93T417 0.0497177290250582 0.00020930703573908 0.00216450216450216 0.00101435400625901 0.00565386624040257 1 1 1 1.82952197159515 Sc:Vv 0.276281860840469 0.265942965343172 down 133 M93T417 93.0438560774676 93.0431699693618 93.0444402506038 416.649 412.082 426.642 21 20 3076 15103.52025 14403.912 11252.1230540541 22596.1153846154 20849.804516129 29466.0062745098 15814.806 14055.53444 6519.814875 13296.5078235294 13059.0751351352 7999.15111111113 14213.4198918919 9086.32435294121 11051.9873333333 9707.51999999999 16358.4772093023 6708.8497142857 16641.3146666667 15070.0003461539 1700.08566665649 1696.92562866211 481.068832397461 382.405847167969 178.944339599609 0 [M+H]+ 92.0364 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M93T50 0.0897346138022442 0.00355928470091784 0.00432900432900433 0.00895962270693068 0.00981981553079373 0.972222222222222 0.859722222222223 1 1.72502895088503 Sc:Vv 0.205853020312551 0.177641674106421 down 132 M93T50 93.0109042970674 93.0105526773964 93.0114511681286 49.9665 46.143 61.088 24 22 7825 47734.1032 22934.5409824561 60273.7083870968 27038.1427884615 35278.5345454545 9816.69024 63722.8852631579 37372.1370833333 61790.6314411765 42372.7334642857 47333.1786842105 46797.9771875 38140.4116 41640.8344 64683.81 15188.2881818182 35744.4733 11782.5220769231 54578.7414482759 34596.28575 310.619996687945 302.70149230957 11591.9112272727 428.793535444472 191.515336354574 7115.56840909091 [M+H-2H2O]+ 128.021 89 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Barbiturate;1-Methylparabanic C00813;C11116
M949T485 10.633700996544 0.000225852881948141 0.00216450216450216 0.00107330328741483 0.00565386624040257 1 1 1 1.47064858210207 Sc:Vv 0.178345962071806 0.152087766506217 up 15326 M949T485 949.240059083422 949.236528965415 949.24841120705 485.471 480.177 487.465 18 18 4280 1606.33125 1719.95140524472 1743.29433333334 432.186264038086 260.770909926471 1104.62222222222 6519.36444444442 4862.6002173913 4154.56625 3819.41333333333 4877.54421052631 5042.07666666667 3891.01153846155 3932.18021428572 723.183837890625 466.868571428575 843.619903564453 456.422155043658 169.453735351562 592.707908228824 16945 23352.89 7646.69210526316 8772.61268181818 11310.8090909091 18478.6214166667 [M+K]+ 910.278 132 3 109 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M94T302 0.227573534539925 3.41912579568488e-06 0.00216450216450216 6.36054778162455e-05 0.00565386624040257 1 1 1 1.2439982144425 Sc:Vv 0.147749564282765 4.2867018084378e-09 down 137 M94T302 94.0643408099107 94.0636914246785 94.0649074153217 302.122 298.941 304.035 25 25 24908 60316.1104705884 88667.8574736842 99721.2857999999 100017.812555556 70637.0816249999 81555.8861764708 68079.5921764703 65233.8120000002 68740.1887500001 74169.2263333333 73169.2092999999 54523.4561538459 55391.4964999999 47325.0157894735 71966.3163157894 51400.9279999999 80287.9578947369 45631.1100000001 43755.1727058823 103016.6025 17691.3253076923 16276.1340713501 17966.9533333333 31214.2483333333 22628.574 17714.4909090908 [M+H]+ 93.057 17 10 90 FALSE FALSE 0 0 1 0 - - - - - - 1 aniline ANILINE 2 Aniline;2-Methylpyridine C00292;C14447
M94T31 0.252014734503019 0.000413456038080058 0.00216450216450216 0.00167794361053063 0.00565386624040257 1 1 1 1.17712736600107 Sc:Vv 0.189689404211945 0.169446325595602 down 139 M94T31 94.0642955571276 94.0635049903412 94.0730688961803 31.3895 29.574 45.267 22 22 6963 10705.856 13818.5502352941 18093.08 15046.7895185185 14193.2569333333 14181.2081666667 12977.8185454545 15568.592 9775.20508695652 10988.9894736842 9413.13 8508.38192307692 12940.9692692308 11094.1763389831 13259.2656428571 5801.83666666667 13244.2578947368 21575.4410447761 13811.6867272727 14507.9004615385 8161.74319353971 8719.04057142857 2233.78959915855 3319.64495652174 4724.35738409133 3563.51014589009 [M+NH4]+ 76.0302 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M951T482 10.6924568657548 0.00203185700942858 0.00216450216450216 0.00577855415090754 0.00565386624040257 1 1 1 1.6403399560213 Sc:Vv 0.245140767260261 0.211557670807629 up 15327 M951T482 951.255505129962 951.249957883962 951.258584657545 481.79 466.729 484.175 17 17 6135 551.204678344727 3101.04166666666 5051.59122222222 423.63618330522 410.332989501953 139.478759765625 9047.07863636364 6651.25349999999 7893.80421052629 4820.44849999999 5820.1096153846 5674.31454545455 7169.93589473687 3958.81211538462 612.773548473011 1300.2144 878.92017083419 521.642682756696 203.072942560369 686.077514648438 22940.3965454545 30829.0129999999 8718.54196428572 11557.3411363637 15935.9017142857 20811.5914285714 [M+K]+ 912.292 131 1 39 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M957T437 13.7950953062422 0.000930902551586193 0.00216450216450216 0.0031441026426311 0.00565386624040257 1 1 1 1.46492186380833 Sc:Vv 0.0876218493268411 0.0878185476803361 up 15329 M957T437 956.526071675652 956.523572160215 956.528328255947 436.653 430.465 439.076 13 13 12005 0 0 0 106.26123046875 210.164331054687 0 8687.08200000003 8065.81607142855 9392.15266666668 8469.16599999996 8561.94474138532 8399.27166666665 7031.02909090907 8836.2876923077 0 0 0 138.231195068359 93.4836385091146 166.594140625 12869.8015384615 24238.6233157895 6615.2709090909 39239.8584230769 9315.69230769234 14245.8771111111 [1581][M]+ 7 4 53 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M958T437 8.02838745452728 0.000164677191304697 0.00216450216450216 0.000850663329599877 0.00565386624040257 1 1 1 1.09243940952832 Sc:Vv 0.158360142219137 0.154631518896956 up 15330 M958T437 957.53073760636 957.525643801106 957.536945470467 436.868 430.465 439.076 14 14 5468 0 0 0 0 0 0 4769.04218181819 5919.99344444442 5062.01133333338 6527.70053333333 7039.47323076923 4674.44294736842 5146.37461538462 5320.4166666667 282.299646714154 210.225769042969 154.535881890191 46.268871307373 0 0 6334.03833333334 12715.7338421053 3194.88 17668.9128636364 4741.5726 7489.85086666669 [1581][M+1]+ 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Megalomicin C11986
M959T346 25.6528038860973 0.000465652615412175 0.00216450216450216 0.00184084660369904 0.00565386624040257 1 1 1 1.58395490304531 Sc:Vv 0.237286698930299 6.40623234249102e-08 up 15331 M959T346 959.036894117807 959.033575470608 959.038977839111 346.341 344.173 350.864 13 13 12303 0 0 0 133.407092285156 0 0 9483.83417647062 13012.78475 16275.8659411764 9790.81249999995 11690.4751764706 17609.6625 10849.0091018677 13159.9376190476 0 0 25.0366318646599 97.3177473280165 44.8626537322998 0 33806.0800000001 45458.6314285714 19006.00875 52686.13 31371.9899999999 34202.5125 4 2 30 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M95T277 0.0511103669602973 0.000133701656055598 0.00216450216450216 0.000733587215433376 0.00565386624040257 1 1 1 1.89966507956853 Sc:Vv 1.02138958404845 5.57503611449395e-08 down 143 M95T277 94.9965751398505 94.9956161624064 94.9978184287902 277.093 261.97 291.221 23 19 4101 24805.54325 7229.53073684211 8542.34100000001 10447.9472307692 23041.7409090909 15350.2309523809 2702.9028125 2794.80442532626 2333.46857142858 6236.58162390667 6211.51751708984 7980.92347826087 29985.1170140845 16261.9913793103 20510.5395833334 3981.30545454543 3284.6590909091 16556.8385185185 8331.747 12093.5352916667 3360.54477857507 2830.2799987793 902.141361942998 7700.37759999996 2911.88996300331 9817.67662500001 [M+Na]+ 72.0087 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M95T302 0.230102425246376 2.22965521629447e-06 0.00216450216450216 4.71475834136224e-05 0.00565386624040257 1 1 1 1.21868638335721 Sc:Vv 0.275240502998025 0.255710905750392 down 153 M95T302 95.067163793437 95.0662415963566 95.0680304727345 301.908 299.815 304.035 22 22 2436 4888.28250000003 5494.958 7693.89642857142 6841.88470588233 4489.31999999998 6176.63475 4699.52072727271 4696.661 5288.14757142856 1807.50800000001 4834.10633333332 4088.45625000003 4170.28888888889 2990.31857142858 4846.44712500001 4678.44553846154 3579.51177777778 3292.8676923077 3177.48166666666 8881.60541666668 1194.72858428955 1167.048 1750.96285714285 1983.65938459124 1680.77462768555 1775.88306808472 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M95T327 0.285199948502382 3.40231507415566e-05 0.00216450216450216 0.000285662325808959 0.00565386624040257 1 1 1 1.17248272513456 Sc:Vv 0.109763717894529 0.102756560453255 down 141 M95T327 94.9287246099355 94.9281613339303 94.9291626185287 326.778 320.462 331.386 25 25 8777 33488.84 25207.6066666667 32631.6563529412 25893.9066000001 25034.8319999999 18472.96 20064.8196 16681.7970666667 19088.7735714286 17514.9486666666 16303.6649999999 13727.1716666666 19092.9555555556 17323.9914285715 18509.3385714286 19003.0756 15761.7166666666 19073.2720000001 18061.6246153846 23528.1669230769 14484.745 15311.5806315789 6242.53236363638 6763.18803053636 9816.69833333336 9284.02441666664 [M+K]+ 55.9676 [M+H-2H2O]+ 129.944 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M95T343 0.319825170779377 1.36644701209954e-07 0.00216450216450216 8.07302388002729e-06 0.00565386624040257 1 1 1 1.04401599797769 Sc:Vv 0.0894346768062238 0.0418488621416647 down 142 M95T343 94.9287549054198 94.9280294108478 94.9295540117827 342.8 336.632 366.665 23 20 2929 19317.3782608696 17753.6219411764 20900.227826087 14862.4722222222 22877.1600000001 18281.60025 13647.49425 13383.5413478261 10500.028 10966.1333333333 10429.006 11276.7117156982 11428.6656202233 11642.17375 24874.9816666667 20728.3582352941 18878.9042424243 18324.952734375 17012.8355333333 15441.8448 8118.03551715353 10184.964753371 7865.62622070312 10686.7289473684 8399.69999999998 7359.80142857143 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M95T391 18.1779440379123 2.86039019196766e-06 0.00216450216450216 5.59679749829436e-05 0.00565386624040257 1 1 1 1.74337139416765 Sc:Vv 0.286070029483748 1.81726098006516e-07 up 145 M95T391 95.0120583207072 95.0107137183167 95.0140642055037 390.874 385.44 392.535 13 13 4101 375.737505231585 466.319101969401 327.952718098958 220.690612792969 380.600752766927 137.978082275391 2716.79099999999 4096.63222222224 6339.62607407407 4523.16117647058 3542.55600000001 5144.12974039714 5687.09166666666 3279.55642496745 555.521557617188 702.0345703125 1514.76899999999 1491.1353969574 602.813980102539 761.528959147135 9951.39384615383 10674.73125 7650.26266666669 6704.13247058826 11854.6047 9364.68484615386 95 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M95T416 0.169467267235819 4.0754933812244e-06 0.00216450216450216 7.03606104009623e-05 0.00565386624040257 1 1 1 1.39100987021075 Sc:Vv 0.234995989658048 0.22745800805294 down 151 M95T416 95.0596396977521 95.05864981994 95.0600576513881 415.5695 411.423 421.3 20 20 5056 36820.6041212121 28339.0171428571 23917.1544444444 55959.6550961538 40481.7655510204 45216.7270238095 12840.2128947369 19419.149076923 9724.34681818181 22096.6736842105 17479.4313333333 18251.4110344828 16333.9133404255 15483.7864285715 10573.617 10111.9079333333 21311.0865925926 13052.0967428572 29483.442725 14502.3616086957 8550.02318725586 8792.54075520833 8462.26168060303 7233.81777093349 8732.83938217163 6638.50645828247 14 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Aminopyridine C13728
M960T173 46.0562380011477 0.000206444487569001 0.00216450216450216 0.00100460503244541 0.00565386624040257 1 1 1 2.12321194617177 Sc:Vv 0.25866751613748 0.141758696678228 up 15333 M960T173 959.567178298698 959.564093902205 959.572714902137 172.795 166.224 176.473 15 15 12645 173.143175125122 1262.73420969645 0 0 0 101.811147836538 1665.35775 1640.46330000001 2725.1860625 3109.08553846154 2928.53325 2170.95692307692 2285.185 1793.06921691895 4278.89142857143 974.07191819411 4266.40217647059 696.80812894381 698.546680157001 1139.31046600342 24999.50748 38088.7948 60895.0157142857 62665.0930952381 41700.2387142856 41268.25 9 3 142 TRUE FALSE 0 0 1 0 - - - - - - 1 1-18:3-2-18:3-digalactosyldiacylglycerol CPD-8081 0 - -
M960T43 19.3985701128516 0.000516779960245664 0.00216450216450216 0.00199361044606911 0.00565386624040257 1 1 1 1.92484338612224 Sc:Vv 0.353332850559691 0.280255550316867 up 15332 M960T43 959.567877010031 959.564545784134 959.573443743998 42.745 41.072 48.13 19 19 12029 671.506492614746 4916.67 141.369632047765 734.29833019481 721.272354125977 579.170472621918 5166.9215 4985.822 1590.6834777832 3083.301 3358.45666666667 2200.85345454545 3249.5424 2919.92615384615 11432.864 1394.41074117025 13016.0735714286 6589.471 5461.53046153846 5734.02 33514.4211428571 36931.5111176471 42083.7591428572 49304.1046666667 26521.3993333334 29419.0264 [1582][M]+ [M+Na]+ 936.578 77 1 65 TRUE FALSE 0 0 1 0 - - - - - - 1 1-18:3-2-18:3-digalactosyldiacylglycerol CPD-8081 0 - -
M962T251 21.3820560180439 0.000548409827101312 0.00216450216450216 0.00209573358729383 0.00565386624040257 1 1 1 1.49126804055482 Sc:Vv 0.15201325442536 0.124448596394393 up 15339 M962T251 962.283880837076 962.279043474125 962.292203776664 251.023 245.868 262.332 18 16 10936 708.305149958684 1928.24625 95.2134208679199 780.221999999996 836.487315784801 868.499725341797 14673.5976744186 9199.25795238095 10151.2193478261 10389.8693333333 10012.7625 9988.7218181818 11030.3666666666 12150.832 377.446395874023 264.79779885032 1738.97681826637 206.935360995206 127.88913892663 355.485248565674 30864.479 40271.85 9093.18716326531 70878.276 3609.5675 20565.0547142857 68 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M962T43 20.5717175660682 0.000421426348903144 0.00216450216450216 0.00170440646166297 0.00565386624040257 1 1 1 1.95526018626964 Sc:Vv 0.427467247877391 1.58940065276006e-08 up 15337 M962T43 961.580059639393 961.573615328671 961.586863786076 43.109 40.558 48.13 19 19 5576 700.900733360877 4944.52028571428 148.880430955153 756.234753535344 454.359651565552 434.365372290978 3132.0134 1247.95745454545 1020.68 1417.06545454545 1979.9 1557.4 1532.23218181818 856.577080790202 5675.2494117647 679.022432767428 4691.17 5090.22470588235 3937.96923076923 2251.53230769231 11993.007 18824.409 24882.8611764706 21677.3868 16025.1648 18097.241625 [1582][M+2]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 1-18:3-2-18:2-digalactosyldiacylglycerol;1-18:2-2-18:3-digalactosyldiacylglycerol CPD-8084;CPD-8083 1 Megalomicin C11987
M96T261 0.252037597611095 0.00298674388655061 0.00216450216450216 0.00779124647751843 0.00565386624040257 1 1 1 1.20869000339616 Sc:Vv 0.25396183036441 0.254297338307304 down 155 M96T261 96.0436854461857 96.0424450658386 96.0443533856834 260.513 240.221 263.924 29 25 4610 37913.0854615384 50937.93734375 29326.6235294118 30643.9966666666 40229.4877777778 45317.0951851852 32122.5199534884 21230.8554259259 28103.989 29286.1997837838 15390.7128571429 16822.1924230769 30808.1915263158 23506.1938571429 21107.020047619 10717.78 43754.9445762712 46126.5656097561 16332.7560714286 34885.34028 34027.8935294118 18922.4 10564.9367715159 3794.41500000001 8489.77788235296 5251.52084210527 [M+H]+ 95.0289 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M978T44 28.9425720238136 9.85896441971353e-05 0.00216450216450216 0.000584233088117802 0.00565386624040257 1 1 1 1.78978296287685 Sc:Vv 0.690791788681586 0.205471622605393 up 15346 M978T44 977.554681214907 977.548767138381 977.557730283656 44.376 40.922 62.574 17 14 6505 279.192088200496 1185.71366666667 0 624.946721883921 229.017441382775 622.755 0 1237.92441666667 492.609798880184 1284.56402778625 873.471428571428 626.572 604.678606305804 891.329177856445 1527.9146232605 1330.12686048235 1736.12612903226 3567.75157894737 1981.33721219576 1701.76153846154 2195.20315384615 24460.9333333333 29720.925 24874.513125 18138.5963333333 18067.5496 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 1-18:3-2-18:2-digalactosyldiacylglycerol;1-18:2-2-18:3-digalactosyldiacylglycerol CPD-8084;CPD-8083 0 - -
M97T258 0.223342211811318 9.32408855241925e-06 0.00216450216450216 0.000119285428847435 0.00565386624040257 1 1 1 1.27571497699603 Sc:Vv 0.277405272315046 0.068958995627897 down 159 M97T258 97.0277079317284 97.0274360931174 97.0279992868327 258.474 247.485 270.271 34 26 59757 1086554.92786667 639075.349346153 1077476.65859322 982319.431924529 636240.886333333 1060972.51241026 1061090.58255556 821775.580714286 896586.182655173 460601.418190477 441172.872136364 879530.034352941 952185.255841584 761986.683370371 727542.713537037 316534.646647059 533191.353481481 1085359.6022735 703135.124 1236155.85371186 817269.603559323 355833.842347827 445967.010847458 253875.00109091 335051.17816 322946.580357143 [M+H-H20]+ 114.035 63 20 65 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M97T36 0.213979848388729 2.59663812222756e-06 0.00216450216450216 5.2817775783788e-05 0.00565386624040257 1 1 1 1.23801018697129 Sc:Vv 0.230066778545453 0.0216978769310041 down 169 M97T36 97.0878738636981 97.0868671555072 97.0996987397514 35.915 32.018 39.64 16 16 6191 7330.84875 6357.341 6583.59075 7191.55999999999 13619.3324979146 9241.95014299665 12642.6857142857 7090.1365 6404.22152 8620.92940194266 6989.39632742745 7345.22499656677 10021.742867606 8443.13370323181 6162.65 6758.31 13004.3570033482 16688.7381755284 4302.54 2569.41142857143 5093.39366666667 2437.032 3885.396 3624.8488 4265.38400000001 3551.584 [M+H]+ 96.0865 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M97T374 4.32524078792805 0.000166032119964499 0.00216450216450216 0.000856157734395883 0.00565386624040257 1 1 1 1.06035880917554 Sc:Vv 0.188695700813283 0.146244338153408 up 164 M97T374 97.0277610866976 97.0273421009802 97.0281525241003 373.518 371.037 379.484 15 15 29164 29614.4212812944 32244.7975862069 36033.0015322367 25134.1069424947 25136.4601466967 27627.3676006611 114469.905857143 128465.596 124806.485363636 124583.094545455 127255.248695652 124620.746666667 192833.102903226 125347.761285714 25364.0185018686 19251.3369389287 28744.7803243001 26271.9448303223 22148.8410253906 30553.9717356364 131256.2605 98213.7068181821 199592.93025 293511.134666666 222752.824 191301.32187234 [M+H-H20]+ 114.033 3 10 49 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M995T484 13.3585288306739 0.000418376057163634 0.00216450216450216 0.00169466069402228 0.00565386624040257 1 1 1 1.42527591571241 Sc:Vv 0.183938515844498 0.171155049270977 up 15350 M995T484 995.303665046561 995.300387058948 995.310439930593 483.683 474.499 486.96 15 15 8245 0 661.215042114258 647.218924386161 0 0 150.871385192871 10698.986375 6889.37142857144 8655.42747826087 6235.81734375 7036.18173913044 7436.91883333332 8389.44909523811 6080.71966666666 224.281211159446 262.58652565696 155.748077392578 551.4375 66.7960260564631 927.942790638317 27746.0720454546 36092.2402105264 11098.027368421 12130.55216 10523.7476363637 20866.284409091 [M+Na]+ 972.315 131 5 32 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M99T152 0.320536112198147 0.00646569146230927 0.00216450216450216 0.0145320463625253 0.00565386624040257 1 1 1 1.06239474501908 Sc:Vv 0.692384174208969 1.73002572157912e-08 down 181 M99T152 98.9745109847222 98.9740504132356 98.974888074574 152.219 138.966 167.692 25 21 15948 123379.651148936 44985.0469064713 50557.28128 39682.3668571429 60829.012173913 105486.720888889 157111.22 99736.495 59204.021516129 32944.4770909091 28526.5086206897 154851.977076923 152962.046222222 16073.0524353027 105300.065782609 76415.2815483871 39465.86975 123481.969967213 182362.595111111 101670.484673469 58955.564117647 10753.8782142857 18391.6858407297 46083.47674 11230.9941654912 17783.6611049876 [M+Na]+ 75.985 [M+H]+ 97.9669 101 9 15 TRUE TRUE 0 0 1 0 - - - - - - 1 sulfate SULFATE 1 Sulfate C00059
M99T183 0.317021410604133 0.00119739322175473 0.00216450216450216 0.00380994644334787 0.00565386624040257 1 1 1 1.06271638884929 Sc:Vv 0.820010681962214 0.154117515751948 down 183 M99T183 98.9745563197043 98.9741316398915 98.9748425244022 182.908 172.213 189.685 19 17 18050 113944.161815789 50481.9353342692 43513.4644444445 57630.9242869059 109692.21375 148469.33115 233578.38 195802.286390244 59609.2874117647 41105.46928 34562.2199022698 101836.941767837 91318.1811915806 7132.98750000001 88026.447125 65368.765617647 48641.3246363636 58510.62 77671.1200000001 46474.5263157895 81077.1294545454 18668.0600909091 13020.8433671431 25223.5669230769 8994.55446523031 12496.0622314453 [M+Na]+ 75.9851 [M+H]+ 97.9671 167 4 16 TRUE FALSE 0 0 1 0 - - - - - - 1 sulfate SULFATE 1 Sulfate C00059
M99T278 0.117648729477278 3.20547280080013e-05 0.00216450216450216 0.000273175513893118 0.00565386624040257 1 1 1 1.59308532929333 Sc:Vv 0.519255481682673 1.86960396763226e-07 down 184 M99T278 98.9745858924717 98.9743215634803 98.9749512985551 278.127 264.533 279.254 14 13 21392 147037.27125 59197.7386666665 114710.746605283 103188.401788885 143331.6972 104986.662 154657.635 107063.756736062 73094.3600082397 31492.0615263159 23014.3144736842 70055.7592508067 81897.4206265536 74683.8846130371 82332.4273181819 106749.126 62097.5444285715 99673.3869832357 64598.403095238 116545.16716 40455.5407142858 71582.5671875 26164.3618281438 13488.0345833333 39498.0168856107 44785.2340812683 [M+Na]+ 75.9906 45 5 16 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M99T310 0.181865524039778 0.000503437941996093 0.00216450216450216 0.0019560211117145 0.00565386624040257 1 1 1 1.20586904361416 Sc:Vv 0.968360718701294 0.282901198593882 down 178 M99T310 98.9745071643364 98.9738735170423 98.9750941010445 309.776 296.063 319.957 33 26 39527 397397.404602564 145982.205 295913.131614815 328458.455251799 260229.394285714 230207.944827586 828859.616628378 678774.792328671 101692.8 79722.0804705883 63064.96 358880.94712782 326081.841904762 28283.6659512195 90587.8175000004 98895.3247058826 134346.31047619 433403.284604317 124100.3863125 104074.028882353 233205.380578947 119450.923878788 37426.1766666667 88419.1507042254 12217.92 42772.0414698795 [M+Na]+ 75.985 [M+H]+ 97.967 105 3 18 TRUE TRUE 0 0 1 0 - - - - - - 1 sulfate SULFATE 1 Sulfate C00059
M99T32 0.354341548419045 0.000831269608596547 0.00216450216450216 0.00288126084559835 0.00565386624040257 1 1 1 1.00673918414341 Sc:Vv 0.182920350264217 0.119209017141576 down 192 M99T32 99.0796128660882 99.0783252846291 99.0802883410613 32.488 31.122 38.168 17 16 2393 5176.79585266113 5237.66246666667 5028.29706086053 4051.05071428571 5645.33942857143 4744.75871073405 5400.47370588235 6083.38105263158 5897.29223809524 5597.96368421053 3645.5919713974 3945.77277777778 4137.44807446003 5016.165 5707.7457 3284.791 5857.98352941176 6075.76 4169.70666666666 4233.05133333333 4325.93859732151 3464.19589006901 1685.96444296837 1956.167 2055.58494606018 1590.22580119542 2 1 38 TRUE TRUE 0 0 1 0 - - - - - - 4 cyclohexanone;(Z)-3-hexanal;(E)-2-hexenal;trans-4-hexen-3-one CYCLOHEXANONE;CIS-3-HEXENAL;TRANS-2-HEXENAL;CPD-13222 3 Cyclohexanone;(E)-2-Hexenal;3-Hexenal C00414;C08497;C16310