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 0.138821696352008 0.00646316688966261 0.00432900432900433 0.0162054709152833 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.16759821560896 Sc:V_S 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 36.6241618588877 0.000257354679474282 0.00216450216450216 0.00141719857919397 0.00627572181209666 1 1 1 2.01301683657942 Sc:V_S 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
M100T259 0.246526049517397 9.03513250104454e-06 0.00216450216450216 0.000139221563322124 0.00627572181209666 1 1 1 1.25725041729723 Sc:V_S 0.354610397055945 0.268878932547775 down 196 M100T259 100.046724783747 100.045603010311 100.047341200524 258.507 249.527 264.477 26 23 2731 15500.804 24084.4458620689 10810.4666666667 25019.4196521739 15005.9043333333 6614.23384615386 16831.5481875 22326.6644827586 27727.8311111111 23707.14775 11287.8583333333 13143.7515625 9914.54900000001 17995.4635151515 19590.7350943396 19158.8780714286 18527.0805765788 29082.8984470588 19306.4146981132 33256.8078857143 10386.8822222222 12423.5060869565 5404.295 10137.3717854818 9072.30570967742 6553.10125000001 [M+NH4]+ 82.0084 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M100T283 0.186282430937928 0.00710295179109338 0.00216450216450216 0.0174669324843934 0.00627572181209666 1 1 1 1.31402285287271 Sc:V_S 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
M100T39 0.240860706972886 1.34924159841437e-05 0.00216450216450216 0.000183957970927975 0.00627572181209666 1 1 1 1.32221071441258 Sc:V_S 0.300241326993926 0.174068618928309 down 198 M100T39 100.074761889912 100.074087368233 100.075448001726 38.603 35.708 56.544 31 26 24103 64848.6788888889 118798.652835821 57000.83448 51327.7558888889 49783.2647368421 49200.1938888889 50482.0611111111 48482.8013333333 71042.8753333333 49539.4136842105 89991.9852777778 41354.1965 44271.1978421053 67459.874875 80608.6875 64777.5626666667 74961.1167567567 92769.52825 57137.97 104082.0165 47402.2160555556 41554.294047619 23662.8970526316 23766.3566666667 42075.2470769231 31790.7408947369 8 2 66 TRUE FALSE 0 0 1 0 - - - - - - 2 (2R)-2-hydroxy-2-methylbutanenitrile;2-hydroxy-2-methylbutyronitrile CPD-12699;CPD-10276 2 N-Methyl-2-pyrrolidinone;(2R)-2-Hydroxy-2-methylbutanenitrile C11118;C18796
M1011T484 38.6610500393536 0.000144852739107754 0.00216450216450216 0.000949823565917381 0.00627572181209666 1 1 1 2.05902186447164 Sc:V_S 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 - -
M1013T529 22.4937278861693 0.000222481136210949 0.00216450216450216 0.00127845098652596 0.00627572181209666 1 1 1 1.83360864931008 Sc:V_S 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 30.5290508578961 3.85916341061699e-05 0.00216450216450216 0.000381278858980033 0.00627572181209666 1 1 1 1.99213548210558 Sc:V_S 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 - -
M1017T386 5.807993003303 0.0180881621311868 0.00216450216450216 0.0370685937208234 0.00627572181209666 1 1 1 1.32502256861599 Sc:V_S 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 - -
M1019T386 6.72113456034543 6.19224060617395e-06 0.00216450216450216 0.000108498022066747 0.00627572181209666 1 1 1 1.46885222509839 Sc:V_S 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 12.3254752031328 4.42160834573614e-06 0.00216450216450216 8.73694946568399e-05 0.00627572181209666 1 1 1 1.6352409598654 Sc:V_S 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
M101T38 0.120732139190943 0.018490453182496 0.025974025974026 0.037748264988124 0.0482808890714029 0.888888888888889 0.638888888888889 1 1.24509208041266 Sc:V_S 0.0987561843059044 0.0487560056071957 down 202 M101T38 101.015819041211 101.014402072916 101.016611078528 38.23 36.514 47.742 19 18 32806 3403.034375 3798.099 16511.15 3940.39375 5100.84072727273 2025.79857206345 12146.1697692308 11480.0648571429 8787.63841552734 9964.516 9042.82 10564.1282857143 11147.535 9907.04366666667 11765.4825 46579.962 4982.6767578125 3819.39678955078 29289.9942857143 2140.11 0 1064.28759765625 6530.66181818182 354.277319771903 2007.1242980957 3902.899 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M101T382 0.161406517203396 0.00565629770460461 0.00216450216450216 0.0145663656961941 0.00627572181209666 1 1 1 1.53537330345766 Sc:V_S 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 0.15693919964656 0.000159772662692941 0.00216450216450216 0.00102514307970561 0.00627572181209666 1 1 1 1.16852370362269 Sc:V_S 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 22.0197050786681 0.000380450131449614 0.00216450216450216 0.00188298406725704 0.00627572181209666 1 1 1 1.79671294199175 Sc:V_S 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 10.8210134725366 0.0045408271848028 0.00865800865800866 0.0122389970682546 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.29149784854481 Sc:V_S 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 10.5010142669956 0.00477248745108903 0.00216450216450216 0.0127176189851436 0.00627572181209666 1 1 1 1.48214229703277 Sc:V_S 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 0.07029245689064 0.000264951420004541 0.00216450216450216 0.00144885295115972 0.00627572181209666 1 1 1 1.67089522788105 Sc:V_S 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 0.36581306243992 6.31760111832721e-06 0.00216450216450216 0.000109713495344421 0.00627572181209666 1 1 1 1.02623694045339 Sc:V_S 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 0.127957457875497 3.07070009283454e-06 0.00216450216450216 6.96954073194126e-05 0.00627572181209666 1 1 1 1.46631409831795 Sc:V_S 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 0.205781433808048 0.00148125786337787 0.00216450216450216 0.00513115754264398 0.00627572181209666 1 1 1 1.3688385761359 Sc:V_S 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
M102T53 0.200189401278392 0.00380669524841056 0.0151515151515152 0.0106030125646915 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.12840078365951 Sc:V_S 0.232553890379371 0.217058913679227 down 212 M102T53 102.054213150077 102.053371553992 102.054984787314 53.354 27.023 58.464 25 23 23167 41024.7343684211 65214.1305238095 8993.59361538462 147947.52 110339.024782609 130443.5385 85765.8572258065 86761.3948387097 135665.062920635 82307.124 71670.4928571429 89314.848 72235.549 80414.3045517241 52889.2042145906 19418.7190909091 169739.730842105 122507.336888889 83835.2219259259 127249.7376 50272.6742978096 29800.76 9628.87482352941 14430.1768719066 17322.6565789474 38556.2548055556 24 16 64 TRUE FALSE 1 score{1}adduct{(M+H)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070} 0 1 1 Cyclopropanecarboxylic acid, 1-amino- HMDB36458 Organic acids and derivatives C01234 22059-21-8 535 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
M102T66 0.283110351720298 0.0141804028847979 0.0411255411255411 0.0303290879964652 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.07586951163143 Sc:V_S 0.149746420908903 7.83205277998604e-09 down 215 M102T66 102.054215102549 102.053661197955 102.054446507475 66.32 62.413 71.558 19 18 15746 39378.764 47919.4133333333 52283.0974716981 81662.9076923077 74203.655625 80744.0591666667 40108.60792 32896.1709869385 32951.4554074605 39287.424 38500.186875 25865.5994121845 39967.215 29107.8896648407 55192.59 22138.116 117352.867636364 122059.101466667 95745.8515 49567.9193181818 108378.6 51403.35884 8453.92639201028 44308.3139130435 9979.4130132766 19054.6276903152 [M+NH4]+ 84.0201 48 12 39 TRUE TRUE 2 score{1}adduct{(M+H)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.8769}adduct{(M+H-H2O)+}name{L-homoserine}labid{S0107} 0 1 2 Cyclopropanecarboxylic acid, 1-amino-;L-homoserine HMDB36458;HMDB00719 Organic acids and derivatives;Organic acids and derivatives C01234;C00263 22059-21-8;672-15-1 535;12647 0 - - 0 - -
M1035T299 0.0194482306438889 0.00455390971106158 0.00216450216450216 0.0122517886665792 0.00627572181209666 1 1 1 1.6125717100643 Sc:V_S 0.236704914093262 0.0774959904440554 down 15374 M1035T299 1034.55245139293 1034.54573798432 1034.55401941389 299.4605 295.272 303.429 16 16 18666 7696.83021428572 714.78515625 8159.25000000001 849.549999999995 3994.25 183.062044583834 5689.33076923078 7100.69400000003 11014.4084210526 9581.67905882351 11259.0825 8215.10076923076 7516.46474999999 7826.60799999998 11858.3434705882 91466.8014000001 1118.54239361103 4421.24818181818 4794.09300000002 3503.50500000001 489.441744290865 0 706.598192850749 374.807683308919 716.486069899339 624.603635347807 114 1 238 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tomatine C10827
M1036T300 0.0151189709621308 0.00832616055893294 0.00865800865800866 0.0198400222317338 0.0193705438234458 0.944444444444444 0.75 1 1.61221928515808 Sc:V_S 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 4.04893346695232 0.00430621133169292 0.00865800865800866 0.0117412167501655 0.0193705438234458 0.944444444444444 0.75 1 1.05285407190779 Sc:V_S 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 - -
M103T245 0.143827275322312 0.00378906346241562 0.00432900432900433 0.0105789644093138 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.26517435793758 Sc:V_S 0.0746801947339498 0.0547832726049373 down 221 M103T245 103.060856876765 103.05295054559 103.061314120419 244.89 235.934 247.748 27 26 147052 280202.280789474 66783.0622222223 543559.3065 102652.656666666 177956.139666667 39376.7858823529 370384.353315789 307362.581473684 349510.845947368 311897.405647058 302806.981052632 298502.225 300826.92 297767.183333333 455980.302952381 969978.026454546 156957.934736842 83615.2214444444 402425.772 159793.554294118 27057.2743749999 48840.3105882353 142752.8161 31186.7444444444 86043.6473684212 118804.722947368 [11][M]+ [M+NH4]+ 85.0266 62 18 345 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M103T271 0.331951816079883 0.00640809045362292 0.025974025974026 0.0160948343224193 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.08848904218472 Sc:V_S 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 - -
M1047T521 3.72169524737444 0.00188870747882901 0.00216450216450216 0.00617334829819091 0.00627572181209666 1 1 1 1.23539887925781 Sc:V_S 0.371845918979586 0.0642839266320303 up 15376 M1047T521 1047.34596437879 1047.34214541852 1047.34901183476 521.189 514.536 523.728 18 18 3033 3094.48577777774 3770.67716666664 2852.37 3076.54933333333 2163.1356375558 865.198451450893 1597.34423076921 2118.50824999998 2439.63933333335 3952.13280000002 3978.07140000002 4933.17857142861 4180.94707692311 4701.33185753455 1026.0549029182 1231.99188232422 3199.17472727272 759.751831054688 640.263952636719 3873.98750000004 10699.915 7121.87162499995 6876.24329999999 8969.73 8041.68000000004 11196.0485714285 [M+Na]+ 1024.36 214 2 48 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M1049T396 5.8863539370449 0.00456103395474518 0.00216450216450216 0.0122681482969433 0.00627572181209666 1 1 1 1.48115361631258 Sc:V_S 0.18078676375085 0.124736919479991 up 15377 M1049T396 1048.53969462231 1048.53496658499 1048.54437511792 396.093 391.359 397.047 13 13 2734 0 0 0 0 0 0 7000.65230769233 8381.78879999997 8953.23465517242 8199.88818181815 5833.71314285714 6739.20354545454 5891.46 5433.75700000002 0 0 0 190.10836537679 195.355205829327 217.528198242188 10824.8246153846 6283.26210327148 3505.411 9340.639 8288.60662500003 7976.20312500001 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M104T298 24.6911878541467 0.020970201321375 0.0649350649350649 0.0418230122027829 0.102861972304171 0.833333333333333 0.5 1 1.46056604687701 Sc:V_S 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 - -
M104T67 0.247243885994632 0.0136642948702771 0.00865800865800866 0.0294502501906228 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.22978880000113 Sc:V_S 0.137141031610072 0.105692027564182 down 238 M104T67 104.06972325527 104.068940950384 104.070249024601 66.645 59.383 77.491 21 21 19935 18955.5492631579 18193.1366666667 6550.95175130744 26727.2494736842 34902.7466666667 19765.03025 19029.5643529412 23576.4812222222 22646.8207058824 19855.4125 25090.318 19055.352631579 19203.5785263158 16328.547 33915.6675789474 15015.7197272727 34875.6038076923 74726.1005555555 51214.7652 53161.9375 2974.24815789474 16754.095290184 16436.7812338609 20532.0837967484 26500.4152788435 2158.48611111111 [M+NH4]+ 86.0356 48 5 77 TRUE FALSE 2 score{0.9722}adduct{(M+H)+}name{3-Aminobutanoic acid}labid{n00091};score{0.875}adduct{(M+H)+}name{Butanoic acid, 2-amino-, (S)-}labid{n00088} 1 score{0.9716}adduct{(M+H)+}name{3-Aminobutanoic acid}labid{n00091} 1 2 3-Aminobutanoic acid;Butanoic acid, 2-amino-, (S)- HMDB31654;- Organic acids and derivatives;- -;- 541-48-0;- 10932;- 0 - - 0 - -
M1054T523 4.76506075378214 0.000523984848522038 0.00216450216450216 0.00239614541582015 0.00627572181209666 1 1 1 1.27883103331709 Sc:V_S 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 5.77454885317168 0.000248500836034976 0.00216450216450216 0.00138465608021953 0.00627572181209666 1 1 1 1.33520206118307 Sc:V_S 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 7.64549189273602 8.65198494541894e-05 0.00216450216450216 0.000660528487034353 0.00627572181209666 1 1 1 1.13219866575113 Sc:V_S 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 6.27218804264687 0.0162398629941048 0.00216450216450216 0.0339253854338469 0.00627572181209666 1 1 1 1.32939750353675 Sc:V_S 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 6.85049698578581 0.000817579517971892 0.00216450216450216 0.00329978798242208 0.00627572181209666 1 1 1 1.40744303533067 Sc:V_S 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 - -
M105T190 17.1738339043438 2.9712425133896e-05 0.00216450216450216 0.000318440275569021 0.00627572181209666 1 1 1 1.81456900781274 Sc:V_S 0.088416539100405 0.0310700839378193 up 253 M105T190 105.069169746019 105.068704081344 105.069610422198 189.85 186.509 207.236 26 24 83481 14504.5825263158 38062.205475 48557.5989545454 44395.251075 30403.7048780488 26285.0335 88490.1479 78000.9318 74642.988 91421.3995789473 88059.7778947371 78372.1916842105 71508.3284210527 82866.7184210526 5758.74352941177 8103.84233601888 7725.568384552 5138.78415789473 5161.33855319149 9008.29789473684 254229.1941 310203.607631579 89834.4310526315 67243.526 142162.77636 182557.279842105 [M+H]+ 104.062 113 9 91 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Styrene C07083
M105T234 0.0736201146604237 7.68238976838551e-05 0.00216450216450216 0.000611522386641221 0.00627572181209666 1 1 1 1.70241193319627 Sc:V_S 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 0.176809165264566 0.00130302651128241 0.00216450216450216 0.00465566738890252 0.00627572181209666 1 1 1 1.48318908738151 Sc:V_S 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 - -
M105T35 2.85382541641175 0.000325725890348194 0.00216450216450216 0.00169524537088256 0.00627572181209666 1 1 1 1.03192885736689 Sc:V_S 0.227656419902977 0.22692286057312 up 254 M105T35 105.068941651405 105.067274433426 105.069670627369 34.517 29.574 54.948 25 24 4188 4769.0885 8174.47142857143 5086.48 18078.6032 8091.918 6681.08704080889 16957.7498125 11730.6969230769 16773.6904166667 15211.1448275862 11090.4492857143 11936.54 20283.291 11736.6402702703 10109.52 8366.64538888889 4566.384375 3782.03155555555 7347.4852173913 5746.58933333334 36643.5639444444 22388.7953846154 20157.1623913044 31681.7355483871 28446.0793555556 23729.2611111111 [M+H]+ 104.061 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M105T69 0.122241892055452 6.65588612761831e-06 0.00216450216450216 0.000113569618710166 0.00627572181209666 1 1 1 1.56681265490376 Sc:V_S 0.405826798122934 0.0182880753241309 down 251 M105T69 105.035616991325 105.034859510575 105.036327054535 69.057 60.593 76.342 17 17 1333 6457.74175 2379.244875 4525.01688888889 1758.085875 3489.59290909091 9434.84172222222 2153.17593333333 3454.32455555555 3967.74222222222 4334.14342689514 3847.79448580742 2085.16333333333 1536.94646153846 1506.69688235294 6282.34172222222 8615.77142181396 6378.73661538462 8678.36717647059 4332.08844444444 9489.04475675676 1230.94499588013 809.348759941433 1505.04173741196 1062.93252249325 1370.31390413557 516.144709729134 [M+Na]+ 82.0532 48 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 4-methylpyrazole CPD0-1652 3 Fomepizole;2-Methylimidazole;4-Methylimidazole C07837;C19261;C19262
M1063T521 11.5520520348619 0.000330920631448325 0.00216450216450216 0.00171393665299597 0.00627572181209666 1 1 1 1.80691164633088 Sc:V_S 0.532330747509979 0.0964022136069716 up 15389 M1063T521 1063.31960230099 1063.31166436649 1063.32406360902 521.13 513.965 523.955 14 14 2734 1610.04025 1931.09999999999 580.379829915365 1081.636 783.353755405971 507.047565166767 393.175636363635 853.429229736328 997.933124999994 1397.10109090908 1249.34541666666 2416.26825000005 2510.06633213588 2237.43539999996 139.545455932617 179.2939453125 707.935546875 200.383034446023 155.202837262835 1213.68963623047 7541.60699999994 4836.42500000002 4251.09 7016.55809523808 6538.82333333333 8447.46199999999 [M+K]+ 1024.36 214 2 58 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M106T190 7.907646076835 0.000253263624131668 0.00216450216450216 0.00139991557541891 0.00627572181209666 1 1 1 1.46448742713803 Sc:V_S 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 0.0939450313819545 0.0012928893962454 0.00216450216450216 0.00463571229998695 0.00627572181209666 1 1 1 1.41290564437073 Sc:V_S 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 7.19089770693615 0.0020710297527186 0.00216450216450216 0.00663282397240878 0.00627572181209666 1 1 1 1.5544385541035 Sc:V_S 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 3.96739971623373 0.000479947238498726 0.00216450216450216 0.00223994521809573 0.00627572181209666 1 1 1 1.20607511384461 Sc:V_S 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 7.15325777314397 0.00249478063242164 0.00216450216450216 0.00766932906270765 0.00627572181209666 1 1 1 1.49904793614724 Sc:V_S 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
M1081T370 7.97805702712559 0.0047970480785499 0.00216450216450216 0.0127700880815903 0.00627572181209666 1 1 1 1.35102535666116 Sc:V_S 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 - -
M1086T397 8.41798836444797 0.00521846546800424 0.00216450216450216 0.0136310816501501 0.00627572181209666 1 1 1 1.59453762435772 Sc:V_S 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 8.84451015533825 0.000281916102192256 0.00216450216450216 0.00151971004744354 0.00627572181209666 1 1 1 1.45362359407424 Sc:V_S 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 - -
M109T373 3.15359857621035 0.000411009570913276 0.00216450216450216 0.00199679319224272 0.00627572181209666 1 1 1 1.04509663577606 Sc:V_S 0.0836630307445708 0.0691331695049669 up 281 M109T373 109.027461800401 109.026707050211 109.028502297354 372.929 366.372 378.854 17 17 10252 12360.2991704526 13179.7510693359 14667.5895487467 15070.7589306641 22252.6379016393 24089.7185217391 35768.1174400001 37304.8819090909 42055.1666666667 43276.2220588235 38119.2061904762 43610.3333333333 39555.9072380952 40195.3505555556 12060.2429351807 8116.74470576534 11733.1064208984 15215.1670074463 10899.5495789474 14978.4940429688 39728.6790909092 28232.6914285715 66330.8667428571 70580.4580645161 63352.312 50603.49 [M+Na]+ 86.0377 3 2 27 TRUE TRUE 2 score{0.8974}adduct{(M+H)+}name{Quinone}labid{S0316};score{0.8305}adduct{(M+H-H2O)+}name{1,2,3-Benzenetriol}labid{n00212} 1 score{0.8544}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 0 - - 0 - -
M109T48 0.059298228074614 0.00727341476510848 0.00865800865800866 0.0177931430284511 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.41399436426358 Sc:V_S 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 0.0641774593786302 9.11897930362425e-05 0.00216450216450216 0.000685059678419874 0.00627572181209666 1 1 1 1.74779233436639 Sc:V_S 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
M110T417 0.0734510451407876 0.000461746053385636 0.00216450216450216 0.00218057504139996 0.00627572181209666 1 1 1 1.71428777113392 Sc:V_S 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 0.0918772075004025 0.00130320671743457 0.00216450216450216 0.00465566738890252 0.00627572181209666 1 1 1 1.36547955646564 Sc:V_S 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 - -
M111T278 0.188897562794245 8.26771416441784e-05 0.00216450216450216 0.000643731890271924 0.00627572181209666 1 1 1 1.14261956262739 Sc:V_S 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 - -
M111T327 0.190156402106242 0.00132616355186011 0.00432900432900433 0.00472046772001797 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.27743784002271 Sc:V_S 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 31.5121281604393 0.000909413321405887 0.00432900432900433 0.00356219633353594 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.63680757942805 Sc:V_S 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 0.279852192730098 8.11086300597057e-05 0.00216450216450216 0.000633617384459774 0.00627572181209666 1 1 1 1.06348268091301 Sc:V_S 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 0.123053361543093 0.00565642008896721 0.00865800865800866 0.0145663656961941 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.26456354690863 Sc:V_S 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
M112T295 0.0121681083525734 9.02356713342337e-07 0.00216450216450216 3.13875972744552e-05 0.00627572181209666 1 1 1 2.32280845689299 Sc:V_S 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 0.154458200888923 0.000831113523564335 0.00216450216450216 0.00333674047076956 0.00627572181209666 1 1 1 1.34950341785208 Sc:V_S 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 0.051392625355855 0.0004186594244289 0.00216450216450216 0.00202596088494197 0.00627572181209666 1 1 1 1.80391961398489 Sc:V_S 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
M112T382 0.338156243755143 0.00719901043167033 0.00432900432900433 0.0176514631168192 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.02636044493663 Sc:V_S 0.280874390658156 0.197033514640865 down 316 M112T382 112.037777945373 112.03661716441 112.039348337683 382.364 379.641 385.797 13 13 1709 2781.44226074219 1859.28332519531 1063.9375 4926.92533333335 4850.64898681641 5986.66438947405 2553.71428571429 2102.07000000001 2135.37955555557 3803.22352941177 2393.23 3862.48039832482 3573.90000000001 3935.15519060407 5165.17857142859 6973.0381818182 5749.425 2489.15699999999 6385.64617647056 3528.19819205148 4810.74399999999 3914.02447040264 0 0 737.147914341518 1174.22912597656 [M+H-H20]+ 129.043 23 0 0 FALSE FALSE 0 0 1 0 - - - - - - 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
M112T387 0.0276606678424339 1.81171208417167e-07 0.00216450216450216 1.24332068996246e-05 0.00627572181209666 1 1 1 1.97184915159332 Sc:V_S 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
M113T399 0.0231882391916211 1.11983619117429e-06 0.00216450216450216 3.5392242203323e-05 0.00627572181209666 1 1 1 2.06313206977295 Sc:V_S 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 0.0188146205331933 0.00159760234296416 0.00432900432900433 0.00544435094093611 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.81384211065403 Sc:V_S 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 - -
M114T37 0.369369352294368 9.3333265094597e-05 0.00216450216450216 0.000695386056854992 0.00627572181209666 1 1 1 1.0541866233343 Sc:V_S 0.0966052571702727 0.0646091815057812 down 346 M114T37 114.090376723165 114.090075845398 114.09080068943 37.286 35.702 54.63 27 26 31693 75833.905 44045.2308181818 64255.652 49361.4 68403.985 55001.1960952381 53007.9623809524 62352.7047169811 49647.6701538462 53186.9838205128 52968.0198461538 46700.716125 48507.8452173913 43302.9426923077 50997.0717692308 47286.4817777778 62331.5380384615 92476.3304477612 52545.1613043478 89847.6503703704 38813.0521212121 35996.35 22619.69285 35142.1724210526 36701.9917647059 27367.6501363636 [20][M]+ [M+H]+ 113.081 8 2 75 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 epsilon-Caprolactam;Cyclohex-2-enone;2,4-Hexadienal C06593;C02395;C19249
M114T435 0.273228929639786 4.28739706064511e-05 0.00216450216450216 0.000411485120342894 0.00627572181209666 1 1 1 1.25437186111417 Sc:V_S 0.245524548686505 0.238728669849923 down 336 M114T435 114.053982659224 114.053461420243 114.054642846806 435.172 431.248 436.664 18 18 4443 14217.2575 17498.9347017728 22904.181 20543.9999593099 16620.16 19048.8221212534 31464.8528484849 23442.0530606061 19325.243 20875.8721428571 17154.3 31987.5919830508 18598.6525 18963.4327826087 36871.3819047619 31018.3036818182 23697.4935000001 20438.8449797454 16876.819826087 25401.6 6469.3845703125 7758.77335258152 14446.5882115385 7640.74804371801 10985.895 8349.51423445992 [M+H-H20]+ 131.06 7 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M115T223 10.6666571618799 4.00057803900131e-07 0.00216450216450216 2.03176075255396e-05 0.00627572181209666 1 1 1 1.57219031261847 Sc:V_S 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 - -
M115T33 0.318487722597053 0.000676070288642495 0.00216450216450216 0.00287782707587611 0.00627572181209666 1 1 1 1.06647157626491 Sc:V_S 0.235517322599336 0.21512736862872 down 360 M115T33 115.074379359845 115.072542081348 115.074980661502 33.132 30.769 47.123 19 18 3696 4947.03 9482.8575 6998.43928571428 5090.70944444445 9919.35639527265 7182.33903164334 7987.8479 3621.88481395349 7481.35442105263 6001.584 6735.7 8248.43605858939 6331.8375 5166.364 12558.2166666667 6524.28933333333 15923.9136 21655.1132 8209.39488461539 9783.71966666667 4521.53142857143 4908.20957597097 5853.82367536757 7263.89221032461 3031.08691151937 3637.43970534381 [M+NH4]+ 97.0437 34 1 44 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M115T374 8.3082714149018 3.95354736778564e-05 0.00216450216450216 0.000387995462462903 0.00627572181209666 1 1 1 1.43325706121789 Sc:V_S 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 0.0171284569453054 0.000949467591026306 0.00432900432900433 0.00367732839040286 0.0108613111173931 0.972222222222222 0.833333333333333 1 2.00424400606075 Sc:V_S 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
M115T389 0.282095368831421 0.00079824895883368 0.00432900432900433 0.00324180069395771 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.15593343879492 Sc:V_S 0.169475585656761 0.157991080056353 down 353 M115T389 115.037942223787 115.036719738541 115.039036849649 388.737 387.406 390.774 19 19 7595 17645.166 13831.5736842106 14437.74375 8175.78947368421 16199.3466666667 8656.99235294116 17892.4032222223 16700.138 18301.2747391304 11850.36 13784.0947222222 13169.7431578947 17132.667368421 11738.74625 22433.2307692308 17217.9149999999 20511.2870625001 23417.2003333333 6868.0364 40746.6119999999 9193.37782018325 5059.94146347046 6401.5525153665 13539.3937805176 6730.0284491645 7553.72800221163 128 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 (2Z)-2-hydroxypenta-2,4-dienoate;2-oxopent-4-enoate;norfuraneol;(3Z)-2-oxopent-3-enoate;(2E)-2-hydroxypenta-2,4-dienoate CPD-14447;OXOPENTENOATE;CPD-10204;CPD-14441;CPD-6761 3 2-Hydroxy-2,4-pentadienoate;cis-Acetylacrylate;Tulipalin C00596;C07091;C21187
M115T399 0.114084993487832 0.00113873043978801 0.00216450216450216 0.00422736147160961 0.00627572181209666 1 1 1 1.63352782946705 Sc:V_S 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
M116T302 0.327523041041025 1.40409661057046e-06 0.00216450216450216 4.15100813998084e-05 0.00627572181209666 1 1 1 1.13722810203837 Sc:V_S 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 0.0954744043730905 8.78549723419839e-06 0.00216450216450216 0.000136447940531665 0.00627572181209666 1 1 1 1.70340737311261 Sc:V_S 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 0.0321097597861777 0.00372310203813879 0.00865800865800866 0.0104493938081637 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.67627216383057 Sc:V_S 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 0.282304527956882 0.000863628314601379 0.00865800865800866 0.00343145592928976 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.11616157680972 Sc:V_S 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 0.0926880957345943 5.9498644105514e-09 0.00216450216450216 1.62680362499658e-06 0.00627572181209666 1 1 1 1.60615704716395 Sc:V_S 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 0.144020486356083 0.00347806128183996 0.00432900432900433 0.0099136188666306 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.50082825846432 Sc:V_S 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
M117T302 0.339944076535326 5.52550285423919e-06 0.00216450216450216 0.000102143611725299 0.00627572181209666 1 1 1 1.10374380496555 Sc:V_S 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 0.0891945327348571 1.18864389748659e-05 0.00216450216450216 0.000168575226812422 0.00627572181209666 1 1 1 1.72265356121376 Sc:V_S 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 - -
M117T64 0.187947045404401 0.0043832449996625 0.00865800865800866 0.0119146324059739 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.26859405274412 Sc:V_S 0.234434967718977 1.49848349277976e-08 down 382 M117T64 117.010903161446 117.010545814384 117.011259614009 63.842 48.197 68.197 21 18 113879 111768.1915 85035.1276551724 64605.5887058823 96267.3115128205 150858.49578125 53334.6717857143 301603.460666667 173417.643015462 183251.076290607 197376.711786906 168176.574933529 134762.629664253 200315.834666667 186463.361428571 472501.244827586 583525.960212708 166594.800830769 75403.4654545455 139786.198235294 96069.468923077 25146.3224736842 72519.94646875 175166.966 35447.9970029943 106563.406909091 50685.2816842105 [26][M]+ 48 6 570 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Benzene C01407
M1189T346 31.8208414040617 0.00151452164823053 0.00216450216450216 0.00523097268456122 0.00627572181209666 1 1 1 2.25138881809613 Sc:V_S 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 0.0815392592840282 7.38630083114953e-05 0.00216450216450216 0.0005931744458458 0.00627572181209666 1 1 1 1.74051046541408 Sc:V_S 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
M118T321 0.144286119158511 0.00796125762180801 0.00216450216450216 0.0191765019175572 0.00627572181209666 1 1 1 1.54860036731755 Sc:V_S 0.426850860256991 7.67223509140797e-09 down 400 M118T321 118.073475639004 118.063140799585 118.075580885348 321.4 313.663 322.613 17 15 3579 4827.08959960938 4473.68609619141 8080.43636363638 2206.42012500001 2911.59060000001 4953.34832763672 2978.15500000002 2583.69120000001 3052.32285714288 5032.36977132162 6936.6 6716.09796142578 4097.84550000002 7672.88500000003 4187.52299999997 4315.79571428569 3666.38400000003 5098.96163431803 10742.3910769231 6303.60769230767 694.544479370117 3290.12091573079 371.11083984375 2655.93599999999 62.8141479492188 887.251505533854 [24][M+2]+ 25 1 179 TRUE TRUE 1 score{0.9124}adduct{M+}name{DL-2,4-Diaminobutyric acid}labid{n00168} 0 1 1 DL-2,4-Diaminobutyric acid HMDB02362 Organic acids and derivatives - 305-62-4 470 0 - - 0 - -
M118T47 0.0989601102682302 0.00226608773581964 0.00216450216450216 0.00710653334490038 0.00627572181209666 1 1 1 1.47029478962796 Sc:V_S 0.401238607228272 0.279249364687677 down 395 M118T47 118.024466080808 118.019857536861 118.03127876492 46.964 36.987 56.276 19 13 4066 4798.26333333333 3644.88609552383 12626.8153846154 5403.55704027064 6440.07707190514 2427.79202405144 5571.48 9959.17986666667 4539.82523076923 10795.5308 6724.83466666667 4446.93857142857 6615.63642857143 12171.2654872221 14241.5349714491 28232.4933333333 4205.69994184706 2854.9125 19714.65975 4488.335678339 1422.13006782532 2336.24029612541 3203.46666666666 2006.70906639099 4715.29872131348 4595.27927780151 [M+NH4]+ 99.9823 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M119T102 6.83221973625773 0.00236730021995791 0.00216450216450216 0.00734944512438478 0.00627572181209666 1 1 1 1.4941232611582 Sc:V_S 1.0261333526794 2.86063149157109e-08 up 409 M119T102 119.080120102089 119.068961870364 119.08143873901 101.514 84.537 114.379 24 18 7689 20246.32068 16046.9975454545 49786.34 108473.02596 86197.5965128205 47815.88952 3912.4974375 3855.27515 5210.47418181818 5447.62464 6047.91937037037 24849.2466925049 4465.28 2912.23055555555 10372.0373399523 5767.94069767442 4256.46333333333 6016.73058333333 21265.3616470588 14083.6495 38403.4057194846 37344.1022872925 23729.8134281635 31769.471282959 37037.2390040645 32422.4098242783 [M+Na]+ 96.0928 88 2 50 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M119T286 0.0813186807237637 0.000909561401146117 0.00216450216450216 0.00356219633353594 0.00627572181209666 1 1 1 1.74500257000125 Sc:V_S 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 - -
M120T272 0.172620481022011 2.6892172557953e-05 0.00216450216450216 0.000296040517569151 0.00627572181209666 1 1 1 1.35521943206967 Sc:V_S 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 0.138135432100613 0.000117486867484036 0.00216450216450216 0.000821342993440623 0.00627572181209666 1 1 1 1.40952623884525 Sc:V_S 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 - -
M120T315 0.379588430809887 0.00626556261072902 0.00432900432900433 0.0158111654033786 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.08125372108131 Sc:V_S 0.348469029632895 0.109586172073837 down 415 M120T315 120.051572849017 120.050360459847 120.052477375675 315.4865 312.093 319.236 16 16 4550 3277.47839999995 5966.35000000005 6256.7555555556 6115.73400000003 8157.36250000002 3369.74755555556 3351.0072 3936.67031860352 6566.82957142859 5503.4788888889 8351.50699999997 4993.43571428575 3766.12197875977 7488.2297905816 4290.13 5104.56418181818 4515.41098632813 6197.16724650065 4182.192 5160.08666666669 2049.8232421875 4509.27085714283 1628.21918402778 7835.07727272725 1515.56141662598 3168.30609130859 [28][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M120T361 0.138230306498486 2.06966239941793e-06 0.00216450216450216 5.37152777703237e-05 0.00627572181209666 1 1 1 1.3995996841691 Sc:V_S 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
M120T92 0.245112881927276 0.0127623469600397 0.00216450216450216 0.0279536973825583 0.00627572181209666 1 1 1 1.23077927813825 Sc:V_S 0.283003079686146 0.272974910283043 down 421 M120T92 120.080025074939 120.079348463866 120.081575451575 91.567 86.723 115.751 23 20 2163 5939.98729248047 4201.36834782609 7817.71167257558 10786.4800866168 3204.38166666667 10189.7407142857 5851.90928 8078.14776 8998.68823415583 6796.14171428572 13448.6934878049 8684.13599999999 8752.67047619048 11339.1302727273 23243.1827586207 7673.31585714286 11088.5941463415 4696.097 7085.59628125 9694.36137931035 5219.01025 920.556599999998 5021.98017056783 462.881800000001 7196.2967703683 4624.27791666667 [M+Na]+ 97.0943 88 5 106 TRUE TRUE 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 - -
M121T241 15.6519031881864 7.45227673658865e-06 0.00216450216450216 0.000121520690141571 0.00627572181209666 1 1 1 1.54862399751436 Sc:V_S 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 0.184687625465974 1.89206774615579e-05 0.00216450216450216 0.000234405063135444 0.00627572181209666 1 1 1 1.34066101218988 Sc:V_S 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 - -
M121T349 178.856724232457 2.07922284993603e-06 0.00216450216450216 5.38445441557223e-05 0.00627572181209666 1 1 1 2.29580009054943 Sc:V_S 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 0.279656449164705 0.00010328192001101 0.00216450216450216 0.000747252636042737 0.00627572181209666 1 1 1 1.05127847913011 Sc:V_S 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 - -
M122T190 12.9195488503008 0.000118052472108716 0.00216450216450216 0.000823704993817317 0.00627572181209666 1 1 1 1.65380743232065 Sc:V_S 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 0.155588432581296 0.000465593218566022 0.00216450216450216 0.00219121276235916 0.00627572181209666 1 1 1 1.44711005778787 Sc:V_S 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 0.1299091840605 2.17368893725243e-05 0.00216450216450216 0.000258026913446995 0.00627572181209666 1 1 1 1.4819938776849 Sc:V_S 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 0.250532049921434 1.19424970324087e-05 0.00216450216450216 0.000169166189891601 0.00627572181209666 1 1 1 1.10656281892943 Sc:V_S 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 5.87409166801071 7.15895279171125e-06 0.00216450216450216 0.000118047416510728 0.00627572181209666 1 1 1 1.19666971106133 Sc:V_S 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 11.448240461312 0.000299702573998008 0.00216450216450216 0.00159430459320406 0.00627572181209666 1 1 1 1.59911548017717 Sc:V_S 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 3.83822101259835 6.89718986770716e-05 0.00216450216450216 0.000566272774264198 0.00627572181209666 1 1 1 1.18593218324678 Sc:V_S 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
M123T481 4.14920277305599 0.000100885030125965 0.00216450216450216 0.000735797332004325 0.00627572181209666 1 1 1 1.20939109904673 Sc:V_S 0.384936095108139 4.27290798830883e-09 up 450 M123T481 123.039464584822 123.038810007425 123.039747155326 481.243 474.662 486.753 17 17 4654 15426.0365853659 6749.53321597451 8707.48184781461 4902.76176923076 8587.51360869565 14920.4776776288 22927.016 30116.7274 37722.7150153846 35950.3259574468 26799.6508108108 26876.3072 53604.8529850747 13526.492 15442.9819008432 5770.47790909091 9161.67624337333 11643.3817342122 9866.91811218262 7575.89333333334 43632.8721577412 41736.0730208333 44722.2391627907 50204.8694520548 49923.7693043478 16461.6211764706 162 1 15 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M124T278 0.232921015450827 0.000194379467455503 0.00216450216450216 0.00117316190907307 0.00627572181209666 1 1 1 1.15555759901978 Sc:V_S 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 14.9178143867381 0.000296190904129722 0.00432900432900433 0.00158226960120893 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.79577885851519 Sc:V_S 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
M124T367 3.94112193490303 0.00360301611523942 0.00216450216450216 0.010190199775528 0.00627572181209666 1 1 1 1.15608073398367 Sc:V_S 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 8.19213859006183 0.000166440817127871 0.00216450216450216 0.00104868418380085 0.00627572181209666 1 1 1 1.41545866455774 Sc:V_S 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 0.259300677691838 0.00443876535658673 0.00216450216450216 0.0120467599947808 0.00627572181209666 1 1 1 1.0535752315709 Sc:V_S 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 - -
M125T389 0.242200151802673 0.000141093926997758 0.00216450216450216 0.000931410050372058 0.00627572181209666 1 1 1 1.26824746233143 Sc:V_S 0.129725855745999 0.0346711604219425 down 490 M125T389 125.022450233361 125.022034052607 125.023735034244 388.6495 386.766 390.185 20 20 5967 15743.99 9962.84535714291 14125.798 6967.60349999998 11842.7272727273 8621.68263157896 9406.55261538458 11535.6827647059 12380.2397142857 13822.5 11094.8716666667 11836.66 13842.68 11922.02 22927.8927777778 15373.5428571429 19415.1670000001 21268.4588571429 7092.3533333333 31020.0260000001 4280.71477050781 6606.34275512695 6507.45587768555 8431.32908969455 6131.62694549561 7276.42318115234 128 2 24 FALSE TRUE 0 0 1 0 - - - - - - 1 2-hydroxy-1,4-benzoquinone HYDROXYBENZOQUINONE 2 2-Hydroxy-1,4-benzoquinone;Furan-2,5-dicarbaldehyde C07103;C20899
M125T459 12.4741145486637 4.2108545459675e-07 0.00216450216450216 2.07142330112719e-05 0.00627572181209666 1 1 1 1.45143803353769 Sc:V_S 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
M126T37 0.290237103317757 0.00594973581299396 0.00216450216450216 0.0151474759535232 0.00627572181209666 1 1 1 1.17651432180352 Sc:V_S 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
M126T459 0.337922664134712 0.00056234776269255 0.00216450216450216 0.00251484315175972 0.00627572181209666 1 1 1 1.06773167753368 Sc:V_S 0.195851134388189 0.173238478715776 down 503 M126T459 126.053873137601 126.053509014557 126.054402340243 459.218 455.771 461.697 17 17 2236 12744.27168 6861.78000000001 11769.8191304348 9249.135375 16396.8355116279 8871.23000000001 7636.08141176473 9679.45626596304 10484.0404137931 13455.686475 8486.17016 12724.7391818182 10037.32 10096.4520009359 15279.1122580646 11168.95 17116.3487999999 11141.2331824669 11529.8515862069 35865.3703888889 7735.11211892833 9947.54608886719 4691.07038149626 7559.37228515625 8387.29663483993 7357.29186630249 80 2 29 TRUE TRUE 1 score{0.9327}adduct{(M+H-2H2O)+}name{DL-2-Aminoadipic acid}labid{L0090} 1 score{0.8311}adduct{(M+H-2H2O)+}name{DL-2-Aminoadipic acid}labid{L0090} 1 1 DL-2-Aminoadipic acid HMDB00510 Organic acids and derivatives C00956 542-32-5 469 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
M126T521 6.31668467928366 3.89017333120072e-05 0.00216450216450216 0.000383055007160191 0.00627572181209666 1 1 1 1.3565894889328 Sc:V_S 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
M127T223_2 3.36267581611409 0.000653616545906481 0.00432900432900433 0.00280450388136064 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.08559346654493 Sc:V_S 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 0.203963710504974 3.62800610289226e-05 0.00216450216450216 0.000363635701208051 0.00627572181209666 1 1 1 1.32392542747347 Sc:V_S 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 6.17501508629822 0.000116887401814236 0.00216450216450216 0.000818295248449787 0.00627572181209666 1 1 1 1.31311182998982 Sc:V_S 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 0.20083206956654 0.000355902562978153 0.00216450216450216 0.00180593285840921 0.00627572181209666 1 1 1 1.15503555855297 Sc:V_S 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 - -
M128T232 0.22528681210598 0.0151938285293892 0.00432900432900433 0.0320622808592192 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.03836802667583 Sc:V_S 0.182143401803896 1.04304853000107e-08 down 538 M128T232 128.055895272032 128.049127044434 128.057670429086 231.658 225.827 250.382 18 16 6917 18334.125 8927.26558203446 39939.9772380952 9538.89766523573 28211.6366666666 5576.08387096774 21377.2548157895 23247.9718322754 22449.1317567568 23588.9033708118 20474.0367741935 15080.3647894737 22755.0442575854 28761.4553809524 20557.264 110820.703525 19585.5165625 11386.0543333333 22734.1610810811 16412.8157142857 15454.4873855591 16018.0732727051 24915.1228684211 3302.83461538462 12272.6929717193 21505.3183605796 200 7 219 TRUE TRUE 0 0 1 0 - - - - - - 1 ammeline CPD-7399 1 Ammeline C08733
M128T254_1 0.167231695720031 9.07254686405943e-05 0.00216450216450216 0.000682443592327234 0.00627572181209666 1 1 1 1.47754270711404 Sc:V_S 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 0.204028667975757 0.000219978207682631 0.00216450216450216 0.00127465933352622 0.00627572181209666 1 1 1 1.28400712223697 Sc:V_S 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 - -
M128T275 0.0908188243812763 0.00541866213137788 0.00865800865800866 0.0140602980972434 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.43406546091599 Sc:V_S 0.293878540197611 1.45677225455863e-07 down 537 M128T275 128.055915198207 128.054709985625 128.05742532317 274.715 271.464 276.159 17 17 17087 9169.6644761905 4995.31764729818 31873.6978823529 3061.09901310847 9376.33744444439 1792.35888163249 8478.82349999996 9001.20583402194 12134.1234473684 14619.4923076923 15494.5110379733 6850.66015384619 8779.51829411768 10942.7158235294 21233.7094736842 78523.70575 5029.55199999998 2679.97714285714 13629.5971 7114.39199999998 1291.80619303385 1949.5308 13189.1937499999 2256.59468078613 1192.09605625698 3910.92286900112 [M+H-H20]+ 145.058 15 10 125 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M128T34 0.352610089656379 1.32014978236137e-05 0.00216450216450216 0.000181831093128281 0.00627572181209666 1 1 1 1.04453713886688 Sc:V_S 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 0.0719639364489606 4.18408632336481e-05 0.00216450216450216 0.000404209555495482 0.00627572181209666 1 1 1 1.72742945001329 Sc:V_S 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 5.21315408725756 0.000174329156549628 0.00216450216450216 0.00108731453238938 0.00627572181209666 1 1 1 1.25891415103786 Sc:V_S 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 8.93470713625781 3.61769305362496e-05 0.00216450216450216 0.000363221325631671 0.00627572181209666 1 1 1 1.59024880734592 Sc:V_S 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 0.12549934580032 0.00251923146260591 0.00216450216450216 0.00772323449957176 0.00627572181209666 1 1 1 1.46672986995981 Sc:V_S 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 0.0957712757816503 0.00261143040056091 0.00432900432900433 0.00796022484298539 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.38076756637355 Sc:V_S 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 - -
M129T382 0.323052319113249 0.000979948244881455 0.00432900432900433 0.00377869843065637 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.07834874615696 Sc:V_S 0.0946155437633218 0.0445042992240019 down 560 M129T382 129.064805610853 129.064525462132 129.065429433755 381.7135 379.591 384.78 16 16 9569 17382.8175862069 12951.3223406474 14432.2612132197 35603.9112 32489.636923077 31436.8464 21024.3566818182 20684.68064 18659.2327272727 22446.8760482125 20171.51 17598.9842862216 17344.8736363637 21383.4987826087 23580.6345714285 22852.5133333333 43530.777 20819.2018181819 42750.9065000001 20639.2524 16544.2113647461 12489.8778048429 8679.68411690848 32555.9759470622 9672.15035455877 12261.6829279119 [M+H]+ 128.062 23 13 257 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Naphthalene;Azulene C00829;C13392
M129T407 0.278904674832036 0.00550279337295374 0.00216450216450216 0.0142440206265559 0.00627572181209666 1 1 1 1.25134995659382 Sc:V_S 0.334880085027587 0.159040479977413 down 551 M129T407 128.98500312104 128.983366495287 128.985934371747 407.1435 404.816 408.842 14 14 1938 1649.868 2568.96720000001 1490.94601949056 2888.74407692308 3592.71046666668 5876.88923076921 2627.83124999999 3953.37692307694 3597.61077372233 2290.47141520182 3402.76885431463 4297.12347666423 3322.39500000001 1078.80056527945 5015.04000000001 4202.42727272726 6739.92555555554 5285.20588235294 3531.2509090909 5690.96249999998 745.26215986772 747.404150390625 239.365273215554 0 683.052841186523 0 [M+H]+ 127.979 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 1,3-Dichloro-2-propanol C14399
M130T125 0.231728592198851 0.0235726605596826 0.0151515151515152 0.046121446197402 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.00231260031447 Sc:V_S 0.37535151724808 1.26702256087914e-08 down 595 M130T125 130.158226920883 130.157785830436 130.158707363697 124.975 108.507 134.882 20 18 65698 141548.609018326 74646.4596944444 94752.6997717881 154038.556142857 388596.38025 105816.6025 92988.55475 187942.064875 242602.836477273 218778.194082192 214800.265128205 335730.613746154 160284.408583333 134660.439230769 507655.148571429 1803394.01348227 150731.636105263 264988.37488457 176040.315869565 483820.141264516 84953.980548387 190497.206918919 28325.7888644471 165093.467648999 50528.5261508397 108612.818730404 138 14 47 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Octylamine C01740
M130T207 0.243563652806906 0.0143822451306811 0.0151515151515152 0.0307049311787576 0.0307768423697933 0.916666666666667 0.707638888888889 1 1.23974080190527 Sc:V_S 0.28840634880519 4.38129295558166e-08 down 594 M130T207 130.15837302336 130.157825840933 130.158835024366 207.079 190.533 222.733 25 25 83344 102873.815333333 121713.393823529 180986.5064 96233.4394761904 159478.682727273 78791.3767619047 160928.001043478 119193.527428571 119279.452285714 143920.062 121542.6 104695.087619048 97677.4166666667 45840.3461904761 482563.535999999 520663.250956521 89221.3834761905 293995.202434782 221914.194545455 171017.308086956 44817.0219512195 55367.0298000001 102498.88 5975.16988627116 135049.606086957 30333.611 [44][M]+ [M+Na]+ 107.161 118 20 48 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Octylamine C01740
M130T266 0.04064231780481 1.40520646398943e-06 0.00216450216450216 4.15100813998084e-05 0.00627572181209666 1 1 1 1.84345843578107 Sc:V_S 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 0.0244790553789709 1.87096615857108e-06 0.00216450216450216 5.02213450372607e-05 0.00627572181209666 1 1 1 2.06569364774277 Sc:V_S 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
M130T315 0.0724251628597291 0.0103073702451178 0.025974025974026 0.0235582721562694 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.38790139853189 Sc:V_S 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 0.100709583086609 1.53302925330147e-05 0.00216450216450216 0.00020183454570062 0.00627572181209666 1 1 1 1.60090009516883 Sc:V_S 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 0.0482771988635078 1.90058976374462e-05 0.00216450216450216 0.000234718842986823 0.00627572181209666 1 1 1 1.75746954974926 Sc:V_S 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 0.0394863937339512 1.26334362558195e-08 0.00216450216450216 2.67003395016291e-06 0.00627572181209666 1 1 1 1.87528697869038 Sc:V_S 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 0.160928172058459 0.00640090135018544 0.00216450216450216 0.0160905275121082 0.00627572181209666 1 1 1 1.54860934641667 Sc:V_S 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
M130T382 0.242858139978795 0.0246378079751029 0.00216450216450216 0.0477919004064156 0.00627572181209666 1 1 1 1.32570853082139 Sc:V_S 0.281460366849628 0.0457055059670902 down 567 M130T382 129.644467746154 129.642835170397 129.645996698018 381.743 378.708 384.93 21 21 6493 14518.4428571428 8258.29117647055 12964.8565278895 21285.50525 24871.8792307693 25462.0244210526 9419.30825 14612.7694736842 23075.2809411765 15304.1785714286 15726.7000000001 23589.397441864 20931.8117647058 17827.9250625 23507.8288421052 24612.5640000001 28512.2576470587 15188.8447058824 27855.0171304348 19459.9076470588 17534.7135294118 11307.4287333333 232.206115722656 7015.32979090074 1208.28625297546 5905.70137499998 23 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M130T397 0.0536440349053505 5.01237267089107e-07 0.00216450216450216 2.26875574418653e-05 0.00627572181209666 1 1 1 1.83923532044834 Sc:V_S 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
M130T437 0.26417055397678 0.00341040096443941 0.00865800865800866 0.00977547192328429 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.1406809468165 Sc:V_S 0.283704000956948 8.35202898551294e-09 down 570 M130T437 130.049103105442 130.048462522179 130.049510054036 437.097 429.257 448.799 25 22 81116 164429.163113185 149189.0301 29206.7205000001 507403.517181818 531295.11804878 353398.837272728 197140.080407407 225876.071064516 193450.899333333 178228.143153846 194403.736258065 362921.929680852 196300.565009766 178859.131636363 284798.587239583 155589.999578947 522790.446333334 297649.25 384181.11409091 452053.607880951 159878.994 176687.277142857 23907.6894736842 62925.27036 27063.0972290039 73034.6275862069 [M+H]+ 129.042 133 15 1956 TRUE TRUE 2 score{0.9719}adduct{(M+H)+}name{L-Pyroglutamic acid}labid{S0010};score{0.9585}adduct{(M+H-H2O)+}name{L-Glutamate}labid{S0056} 2 score{0.9615}adduct{(M+H)+}name{L-Pyroglutamic acid}labid{S0010};score{0.9514}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 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
M130T512 0.0875308932592677 4.87900583747642e-08 0.00216450216450216 6.34638843896958e-06 0.00627572181209666 1 1 1 1.72672823860642 Sc:V_S 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
M131T208 0.281213013913912 0.0107636265989931 0.0151515151515152 0.0243830362089329 0.0307768423697933 0.916666666666667 0.694444444444444 1 1.04871691971066 Sc:V_S 0.238256107101599 0.0726007633932362 down 620 M131T208 131.161495847819 131.158092061005 131.161976227501 207.589 190.533 223.258 21 21 8312 9401.76999999999 14010.48 16809.5975384615 9018.816 14436.9636 7446.9155 15706.4886 13366.6344444444 12445.3536551339 14969.097 13076.7044736842 13934.7619047619 9301.15833333333 6415.04742431641 49178.372 51546.0852173912 8654.11176470587 27113.1530434782 20675.4011304348 17867.0737083333 6888.88386396928 6700.11147635324 11948.2235 0 14938.6360740741 2710.0164 [44][M+1]+ 118 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M131T240 5.49150568414203 1.47937638418769e-06 0.00216450216450216 4.26599134739387e-05 0.00627572181209666 1 1 1 1.3555520108821 Sc:V_S 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 0.0606624990123318 3.54966475109217e-05 0.00216450216450216 0.000359151535960333 0.00627572181209666 1 1 1 1.59734377154597 Sc:V_S 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 0.314862802118344 0.000366368618043421 0.00216450216450216 0.00183802190482093 0.00627572181209666 1 1 1 1.04525574001363 Sc:V_S 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 0.0637923551636893 1.7772329164162e-07 0.00216450216450216 1.23638623658611e-05 0.00627572181209666 1 1 1 1.75576372813076 Sc:V_S 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 - -
M131T307 0.185216254968056 0.0139078968946418 0.0151515151515152 0.0298712356211736 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.09302991756114 Sc:V_S 0.427025572969309 3.17219688427613e-09 down 598 M131T307 131.022912089681 131.022200924494 131.028350022483 306.944 296.778 320.784 30 24 17771 26381.7266666667 13568.2366333008 17408.7401538461 14528.7828666667 22500.4015434783 3798.65640000001 73017.82215 68078.4701874999 58446.009 44916.3211578947 34426.4813684209 51065.2427368421 51789.2683333335 5697.24285714285 123309.917916666 125017.499848485 49071.2038666667 13602.8475 102440.641777778 23565.0721428571 11464.9246896552 7394.1606 8104.63333333334 6506.89683702257 2320.76307692307 3943.19141176471 35 3 115 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M131T381 0.143951169717832 0.00448973800620887 0.00216450216450216 0.0121458466955816 0.00627572181209666 1 1 1 1.58926713393216 Sc:V_S 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 - -
M131T513 0.0590628868553008 2.23682262018055e-05 0.00216450216450216 0.000263448376694931 0.00627572181209666 1 1 1 1.75894358903231 Sc:V_S 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 0.045067690465327 3.75471403128378e-05 0.00216450216450216 0.000372839297853069 0.00627572181209666 1 1 1 1.80854952711741 Sc:V_S 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 - -
M132T178 6.4569476354535 0.00476550382107535 0.00216450216450216 0.0127076499034663 0.00627572181209666 1 1 1 1.25472027854953 Sc:V_S 0.193228299262138 0.138390337322472 up 633 M132T178 132.080010094817 132.079219609601 132.083114368296 178.365 168.63 182.443 13 13 8885 2846.00609779358 4686.372 2944.22543080648 7161.8448 1698.92897385817 1203.06525094169 8242.25523809524 7059.45217391305 6572.51624999999 10314.0727536232 7262.56144444445 6349.14285714285 5720.91512357272 8022.6127894737 1427.76977539062 1155.43795072115 1906.82139000526 1693.19148254395 992.525573730469 1704.02743252841 28358.118 23356.9714285714 4959.00511271159 3359.46266828265 15972.2396923077 15824.5714285714 107 7 69 TRUE TRUE 1 score{0.9383}adduct{(M+H-2H2O)+}name{3-Methoxytyramine}labid{S0134} 0 1 1 3-Methoxytyramine HMDB00022 Benzenoids C05587 554-52-9 1669 0 - - 2 Tolylacetonitrile;Skatole C02596;C08313
M132T224 18.5501592564559 1.98053134614103e-05 0.00216450216450216 0.000241546753491495 0.00627572181209666 1 1 1 1.87853025041535 Sc:V_S 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 0.269823299744027 3.72897034694053e-06 0.00216450216450216 7.89937015657295e-05 0.00627572181209666 1 1 1 1.14973204168475 Sc:V_S 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
M132T382 0.146767260886515 0.000673362202179446 0.00216450216450216 0.00286941624176286 0.00627572181209666 1 1 1 1.55225493370401 Sc:V_S 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
M132T436 0.182282688670158 0.0204584187656894 0.025974025974026 0.0409691073800393 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.19030681144164 Sc:V_S 0.181400089759952 0.173656992995068 down 627 M132T436 132.064626086776 132.064403984587 132.065153557979 435.507 432.979 436.444 25 25 84415 81128.3952631579 16329.1105882353 288657.5265 25744.7333333332 93724.4589473685 17496.5333333334 96501.3226842107 153052.5128 160336.3923 174213.31935 168046.086 175490.541 147438.769421052 175239.3125 184008.013333333 375673.754619047 46574.8035500001 22804.857 63528.8890000001 81884.8800000003 4395.29207692307 8901.49056 78356.2433333333 3870.9772857666 54576.6568421053 53502.2600000002 [45][M]+ [M+K]+ 93.1038 [M+H]+ 131.06 7 12 25 TRUE FALSE 1 score{1}adduct{(M+CH3CN+H)+}name{Acetic acid, methoxy-}labid{n00042} 0 1 1 Acetic acid, methoxy- - - - - - 5 (2Z)-2-hydroxypenta-2,4-dienoate;2-oxopent-4-enoate;norfuraneol;(3Z)-2-oxopent-3-enoate;(2E)-2-hydroxypenta-2,4-dienoate CPD-14447;OXOPENTENOATE;CPD-10204;CPD-14441;CPD-6761 15 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;2-Hydroxy-2,4-pentadienoate;cis-Acetylacrylate;Tulipalin C00430;C01015;C01073;C01110;C01157;C01165;C03341;C03440;C03651;C03741;C05147;C19706;C00596;C07091;C21187
M133T244 0.0962329201157283 0.000521420421426803 0.00216450216450216 0.00238813396755548 0.00627572181209666 1 1 1 1.71237601059365 Sc:V_S 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 0.0663078355500144 0.00017380821758278 0.00216450216450216 0.00108521678923035 0.00627572181209666 1 1 1 1.69808321815499 Sc:V_S 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
M133T386 0.264465997353029 0.000180871726514351 0.00216450216450216 0.00111044850581161 0.00627572181209666 1 1 1 1.24073488021046 Sc:V_S 0.0652884827717106 0.0648772714264892 down 646 M133T386 133.059864807708 133.0572058354 133.060344775156 386.281 381.437 398.763 28 26 28578 65585.7859090908 60595.2181000001 42961.6599999999 158555.156 110406.640909091 112407.912 115249.104 91325.2746666668 99983.0977599999 96770.7999999998 94319.3344444444 94081.552962963 99567.1858500001 94780.5638260868 111429.907142857 119162.142818182 122478.5855 90730.7814285713 147846.265666666 104228.526315789 61191.3853478262 83743.3756666667 22599.6264 36847.4950000001 26118.2844999999 38016.1905882352 [50][M]+ 73 14 63 TRUE FALSE 1 score{0.9971}adduct{(M+H)+}name{L-Asparagine}labid{S0104} 1 score{0.9971}adduct{(M+H)+}name{L-Asparagine}labid{S0104} 1 1 L-Asparagine HMDB00168 Organic acids and derivatives C00152 70-47-3 6267 3 3-ureidopropanoate;N-carbamoylsarcosine;maleamate 3-UREIDO-PROPIONATE;CARBAMOYL-SARCOSINE;MALEAMATE 9 L-Asparagine;N-Carbamoylsarcosine;D-Asparagine;Glycylglycine;3-Ureidopropionate;Asparagine;Methylazoxymethanol;N-Nitroso-N-methylurethane;Maleamate C00152;C01043;C01905;C02037;C02642;C16438;C19258;C19301;C01596
M133T39_1 3.32720153035258 0.00545454988272773 0.0151515151515152 0.0141378057376682 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.06262284858045 Sc:V_S 0.259811198929541 0.0291430860055735 up 648 M133T39_1 133.063949450553 133.061215025879 133.064584289377 38.8305 31.409 42.666 22 22 3417 2610.15384615385 18515.8829223633 2082.648 15410.8486175537 1830.8025 15940.8247240852 3617.4292 6434.84474193548 8953.39378947368 8025.75782608696 8136.3136875 7872.5895 9942.16419354839 7109.49473684211 12977.9251970564 2994.24533333333 4638.749 2182.04077777778 922.925 3018.72223529412 29525.0614074074 16899.5017777778 30140.81265 14375.3944444444 8882.07333333333 19539.65 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cinnamaldehyde CINNAMALDEHYDE 4 Cinnamaldehyde;Indanone;2-Indanone;Atropaldehyde C00903;C01504;C07727;C16592
M133T508 0.151654141678609 6.77853021727659e-05 0.00216450216450216 0.00056005045512664 0.00627572181209666 1 1 1 1.21731350375867 Sc:V_S 0.246388341241581 0.0894730263795221 down 654 M133T508 133.096211087756 133.095527590693 133.09788210603 508.198 505.127 530.869 24 21 12303 13921.9690909091 15396.2483809524 774.899999999994 37658.8425365854 29137.506 88892.7805714285 37721.3212580646 26299.9938604651 25188.368902439 25849.1918684211 27421.7425952381 17047.75164 17286.9224347826 22694.5945714285 14243.99625 14313.3070222222 24381.4124615384 14165.1632812501 29429.2944 12486.7539999999 4242.90666666665 4870.62913929332 4398.7299279107 4030.07659124559 5455.25127301897 5411.21483917236 [M+H]+ 132.091 180 1 330 TRUE FALSE 4 score{0.9999}adduct{(M+H)+}name{Ornithine}labid{S0208};score{0.9998}adduct{(M+H)+}name{D-Ornithine}labid{S0310};score{0.9995}adduct{(M+NH4)+}name{D-Proline}labid{S0043};score{0.9995}adduct{(M+NH4)+}name{L-Proline}labid{S0088} 4 score{0.9999}adduct{(M+H)+}name{Ornithine}labid{S0208};score{0.9998}adduct{(M+H)+}name{D-Ornithine}labid{S0310};score{0.9995}adduct{(M+NH4)+}name{D-Proline}labid{S0043};score{0.9995}adduct{(M+NH4)+}name{L-Proline}labid{S0088} 1 4 Ornithine;D-Ornithine;L-Proline;D-Proline HMDB00214;HMDB03374;HMDB00162;HMDB03411 Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives C00077;C00515;C00148;C00763 70-26-8;348-66-3;147-85-3;344-25-2 6262;71082;145742;8988 0 - - 4 L-Ornithine;D-Ornithine;Ornithine;(2R,4S)-2,4-Diaminopentanoate C00077;C00515;C01602;C03943
M134T244 0.137134586094837 0.000773270987942025 0.00216450216450216 0.0031677167265625 0.00627572181209666 1 1 1 1.49519283041614 Sc:V_S 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
M134T369 0.214447155194787 0.0108814520813229 0.00216450216450216 0.0245836341506751 0.00627572181209666 1 1 1 1.27806222268331 Sc:V_S 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
M135T302 0.279540865649576 0.0075159801196014 0.00216450216450216 0.0182913223486139 0.00627572181209666 1 1 1 1.07540931564625 Sc:V_S 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 15.511618603153 4.74673008312353e-06 0.00216450216450216 9.21272586053711e-05 0.00627572181209666 1 1 1 1.70818931395695 Sc:V_S 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 - -
M135T509 6.36619611897776 1.61170647302494e-06 0.00216450216450216 4.51414491032743e-05 0.00627572181209666 1 1 1 1.27212855990208 Sc:V_S 0.398985766407444 1.58165593518398e-08 up 673 M135T509 134.953677595489 134.952871873951 134.954445056656 508.9285 499.674 514.375 14 14 4334 937.870385742187 1531.12301330566 1487.15625 1258.69422694615 327.20136151995 2171.59999999999 12615.5222142858 12296.8095 11675.5102352941 12552.6474705882 9171.04727272725 12066.3094117646 17419.56975 1631.63877777777 1701.35772705078 1036.805859375 2131.18629455566 1305.26475906372 1629.88926478795 1931.17866666666 12667.5998208182 12665.09112 4289.25375000002 3925.21712500002 2085.55285714286 2975.22529411766 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M135T57 0.0665997090207427 0.0079628945788705 0.00216450216450216 0.01917651609254 0.00627572181209666 1 1 1 1.31677343319037 Sc:V_S 0.276655398483312 0.0235956611142204 down 679 M135T57 135.043514813661 135.042403243283 135.047567820091 56.758 48.447 63.957 21 18 11375 1029.42 1886.184 6125.82648886404 3493.55241176471 1277.3184 1841.13783333333 10992.0983333333 21640.171 24295.3524339623 24292.1916122449 19677.7884075767 14609.3145 18024.5848601492 26533.4825882353 30389.240390625 7005.6916097561 159974.620840909 166608.950052632 16811.7884307692 22594.0909565217 9574.54607189826 11917.6764678955 8685.47910003662 9218.7556385994 4108.303125 8485.46248313056 176 2 59 TRUE FALSE 1 score{0.9217}adduct{(M+H-H2O)+}name{Vanillin}labid{L0436} 0 1 1 Vanillin HMDB12308 Benzenoids C00755 121-33-5 1183 1 phenylglyoxal PHENYLGLYOXAL 0 - -
M136T277 0.215570014272942 8.79218328477988e-05 0.00216450216450216 0.000668626771534004 0.00627572181209666 1 1 1 1.23717697798671 Sc:V_S 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 0.33459828922317 0.000432061333252401 0.00216450216450216 0.00207554548389969 0.00627572181209666 1 1 1 1.08159087863116 Sc:V_S 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
M136T411 0.312069086160587 0.000602977532083014 0.00216450216450216 0.00264819082730669 0.00627572181209666 1 1 1 1.06721847687401 Sc:V_S 0.217620055250914 0.191692281532856 down 693 M136T411 136.038571550368 136.037785135255 136.047006396405 411.025 407.993 412.309 19 19 7860 7855.512 3763.536 3596.35666666669 23860.5303125001 27900.4558823529 7006.03350000002 7177.0346875 11334.439 12827.3259130435 13236.44 14498.0223529412 11611.52 14974.1248461538 14681.49 16069.2479117257 17701.76 19159.8388235294 12347.3394383022 15537.22225 14754.2873731341 9297.71553861178 8687.33249605619 7489.82803579477 13193.0499839783 3707.72627272728 5017.10699999999 [M+H-H20]+ 153.044 111 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 3-hydroxyanthranilate;3-amino-5-hydroxybenzoate;2-hydroxylaminobenzoate 3-HYDROXY-ANTHRANILATE;CPD-10231;CPD-9169 10 3-Hydroxyanthranilate;3-Hydroxy-2-methylpyridine-5-carboxylate;4-Aminosalicylate;(5R)-Carbapen-2-em-3-carboxylate;4-Nitroanisole;Salicylhydroxamic;3-Amino-5-hydroxybenzoate;3-Amino-4-hydroxybenzoate;o-Hydroxylaminobenzoate;2-Nitroanisole C00632;C01270;C02518;C06669;C07555;C11343;C12107;C12115;C16235;C19270
M136T444 0.375879166199391 0.00557866512988853 0.00865800865800866 0.0144118580382552 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.02705557568297 Sc:V_S 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 28.6701434418989 8.63025831767908e-10 0.00216450216450216 6.34162169005956e-07 0.00627572181209666 1 1 1 1.90585801221644 Sc:V_S 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
M137T137 3.2388295702546 0.0108346966426917 0.00432900432900433 0.0244968323900242 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.07504501781791 Sc:V_S 0.188306199429208 0.174267526848382 up 721 M137T137 137.058824017331 137.058160169637 137.059261440089 136.6135 118.702 144.522 20 17 24328 36275.3579366584 25907.1676153846 39997.0176151821 15996.855 46740.3451309204 32617.7775 104831.638157895 144203.057777778 153167.279333333 157577.203807692 115947.429054709 153928.351296296 99302.1071705538 111950.757297516 27980.2265294118 6761.18309999999 74362.5495116279 8788.466 36925.6781529018 38001.55415 200994.87975 225491.65568 101467.074631579 138941.830125 76443.4052941177 104683.352416992 13 9 2376 TRUE TRUE 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 0.266041870730345 0.00562502124758532 0.0151515151515152 0.0145092967985653 0.0307768423697933 0.916666666666667 0.694444444444444 1 1.01778244606127 Sc:V_S 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 - -
M138T226 0.157036174779971 1.6934310094807e-05 0.00216450216450216 0.000216880919155388 0.00627572181209666 1 1 1 1.47665107725322 Sc:V_S 0.14453857740906 0.0204700610663484 down 736 M138T226 138.05414732488 138.053780453035 138.054432587649 226.338 224.229 230.439 24 24 19657 33614.6019 89879.5205999999 105647.648906977 127892.561192308 46395.4603846154 35689.8351785714 52883.662 64916.4982666666 72778.0006896551 73374.4528571428 79405.865625 57599.1928571428 60875.0244117647 67413.8903571429 120715.32144 115646.094086957 123516.735702515 63998.6336 146150.586956522 59682.2537931034 38725.1833461538 27340.03692 26463.96 21326.8429230769 27560.2544691298 21949.6258709677 11 15 518 TRUE TRUE 1 score{0.8582}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 6 Anthranilate;4-Aminobenzoate;N-Methylnicotinate;4-Nitrotoluene;3-Nitrotoluene;2-Nitrotoluene C00108;C00568;C01004;C14394;C19486;C19597
M138T263 0.154795735661011 0.0102247446641414 0.00216450216450216 0.0234055669389658 0.00627572181209666 1 1 1 1.46649338840497 Sc:V_S 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 0.147969199168272 0.000529305205601649 0.00216450216450216 0.0024166996450418 0.00627572181209666 1 1 1 1.36925173432126 Sc:V_S 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
M138T281 0.350762417371541 0.00163316752863331 0.00432900432900433 0.00553347280522818 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.12366890395598 Sc:V_S 0.214857499365137 0.0881397262052989 down 741 M138T281 138.054039094342 138.053532514869 138.0545202401 281.387 279.524 283.291 14 14 56121 53797.2347407408 79692.6165625 69842.9731613685 80268.2891025642 73399.4865517241 65348.5120689655 40132.7988749999 42877.4110624999 66795.3597560977 69664.8661764706 62164.348909091 55645.7205853659 44827.3545227051 54560.8214242424 42743.7635714286 51766.3831176471 72032.4000000001 62124.2034423828 50097.5722869873 67469.0848799081 20591.8782604587 21374.3967392865 26778.5094367133 19527.4428222656 63987.8991071429 18066.1673799403 126 10 1566 TRUE TRUE 1 score{0.8856}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 6 Anthranilate;4-Aminobenzoate;N-Methylnicotinate;4-Nitrotoluene;3-Nitrotoluene;2-Nitrotoluene C00108;C00568;C01004;C14394;C19486;C19597
M138T302_1 0.337991390135153 0.000139990720995504 0.00216450216450216 0.000926237183626963 0.00627572181209666 1 1 1 1.1335116755144 Sc:V_S 0.311911486749512 0.0746958821253694 down 731 M138T302_1 137.623660657523 137.621984067431 137.626463258869 302.2345 299.551 304.035 22 22 6493 15525.4494117647 21498.023076923 33438.8344444444 14124.8494285714 13682.3938461538 12583.5650769232 14500.0414285714 13072.3394374999 19493.844076923 23180.5726315789 24070.3856898717 17189.60375 9834.14899999996 12651.5974666666 16757.65 16840.24 21464.2070588235 20937.6582312951 14757.0108333334 27565.3684210526 5613.44657142858 6357.71230769229 6662.51857142858 13239.3699999999 5847.23100000002 11469.4414149693 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M138T302_2 0.312368641745877 4.40234947937382e-06 0.00216450216450216 8.71353919680102e-05 0.00627572181209666 1 1 1 1.19912645173173 Sc:V_S 0.247979209833991 0.0407354121946839 down 735 M138T302_2 138.054471283262 138.053702911135 138.054958800642 301.908 298.941 304.035 26 26 1346990 5728028.36081817 6138896.48909091 8672987.21418181 6445954.21827273 4807832.32399999 4812578.39728573 3596627.65445454 3726575.277 5370982.6390909 6086988.18272727 6539351.39454544 3964998.62285714 4097850.87480952 5444044.23818181 5104764.62381818 4375056.79261905 5684992.40059089 4271319.49404763 3622188.68207407 6995213.58545455 2035656.3234 2275304.02 2767752.116 3430470.77433333 3724505.34 2593587.36855 [57][M]+ [M+H]+ 137.047 17 26 1566 TRUE FALSE 1 score{0.8856}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 6 Anthranilate;4-Aminobenzoate;N-Methylnicotinate;4-Nitrotoluene;3-Nitrotoluene;2-Nitrotoluene C00108;C00568;C01004;C14394;C19486;C19597
M138T33 0.167778705906618 0.00179678931090829 0.00216450216450216 0.00595569549713808 0.00627572181209666 1 1 1 1.35740446720203 Sc:V_S 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
M139T142 4.14145160634694 0.000828921646838592 0.00216450216450216 0.00333297941240812 0.00627572181209666 1 1 1 1.24977167808622 Sc:V_S 0.155462420439416 0.136032105968353 up 759 M139T142 139.038269687503 139.025103509563 139.038757368226 142.221 127.606 172.671 23 21 4770 30311.0531 14754.5748 13228.2136551724 8404.66000000001 17135.9064705883 14309.40964 29841.4196 41143.6120465116 29578.9377931034 29991.5545 33635.7832592593 22995.07 30787.2698846154 30600.1108 7131.90674999999 3522.53402380952 3337.7675 13780.5545811244 5377.42956521739 2844.23167391304 37857.7852493286 44685.2389068604 28157.8791666666 65507.715 23972.9106547038 26425.7404632568 140 2 56 TRUE TRUE 2 score{0.9317}adduct{(M+Na)+}name{Methyl acetoacetate}labid{n00146};score{0.8016}adduct{(M+H)+}name{Salicylic acid}labid{S0380} 0 1 2 Methyl acetoacetate;Salicylic acid HMDB00310;HMDB01895 Organic acids and derivatives;Benzenoids C05383;C00805 105-45-3;69-72-7 7757;338 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
M139T254 0.175408508731769 0.0131534252896913 0.025974025974026 0.0285586003935181 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.14161441955385 Sc:V_S 0.0641703095107843 0.0532534964961315 down 765 M139T254 139.071985968217 139.071080508898 139.072746419497 253.645 250.768 254.589 24 24 50167 54239.911 16555.1385 72798.3860000001 13036.8631578947 29551.2444 6544.54931250002 49789.8595135135 53528.7102972973 49310.4599047619 49615.608 52564.6842105264 43352.989 48769.3508421052 44209.5115 72070.9198999999 233791.330684211 24314.70505 31333.932 115836.8497 22039.0466666666 9039.77608695654 10408.0871051989 43608.1023809524 7534.30948594037 28839.5285952381 20717.7039473684 [M+H-2H2O]+ 174.088 52 8 239 TRUE FALSE 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
M139T302 0.293709133281264 6.92143987757193e-06 0.00216450216450216 0.000115590012273598 0.00627572181209666 1 1 1 1.20832299924161 Sc:V_S 0.257734894495276 0.0159101177026074 down 763 M139T302 139.057567868231 139.057295652474 139.057938880728 301.9745 298.941 304.035 26 26 142178 531250.69942857 594536.711363636 856940.72 610327.769428573 427163.245714285 421308.14157143 305081.5305 336928.277333334 472334.508714287 558997.842285714 590256.01090909 346844.974285714 384645.11147619 486617.612727272 450728.627999999 407505.519047619 523320.872285713 366820.513476191 322192.422190475 660559.294545455 173593.884142857 185130.6685 243029.722 305508.900333333 330986.7747 228375.5775 [57][M+1]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M139T349 21.9922515044761 0.000133993807854198 0.00216450216450216 0.000900208685109606 0.00627572181209666 1 1 1 1.61240934832968 Sc:V_S 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 4.65424560865462 3.44355160796339e-07 0.00216450216450216 1.88757360781285e-05 0.00627572181209666 1 1 1 1.26940833031125 Sc:V_S 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
M139T41 7.66408121698588 0.00288942703278587 0.00216450216450216 0.00859589919647355 0.00627572181209666 1 1 1 1.23894678054298 Sc:V_S 0.167748164361244 0.166821947824819 up 756 M139T41 139.038099362192 139.025423690579 139.038601278346 40.777 28.057 45.516 17 17 8885 7717.54588235294 1815.86558801988 1612.22725830078 2853.22680744372 2618.69669596354 3723.6387584084 12857.5715238095 17753.5108666667 14806.9419473684 20123.0196428571 16536.1912105263 15946.4038461538 12148.6275 16595.7456 1869.53476350204 736.46369934082 3343.78285714286 1471.6 1485.54158823529 2976.35 14256.6173157895 49076.2538 7244.59320873684 39375.5673809524 4344.57340876261 13119.4513043478 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 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
M139T47 0.00456469055153028 0.0251205352809226 0.00865800865800866 0.0485738453571217 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.69588164155191 Sc:V_S 0.173560293117666 0.0981412927246419 down 753 M139T47 138.937625282057 138.93628728649 138.93835809521 47.432 41.55 50.61 19 18 98997 8371.9475 789.324161529541 10477.5636363636 2104.99555555556 5957.32757142857 844.315072236238 16681.477375 16513.2477575758 22275.825 20779.1249230769 21680.264 20192.4830666667 21153.6132954545 13035.28 211798.198367347 1400414.60223529 2075.72758823529 2121.4625 39806.5764285714 6026.25545454546 1895.62043190002 609.778028488159 4251.56855804443 679.962498779297 404.513740539551 699.433521270752 [M+K]+ 99.9823 89 1 43 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M140T479 3.34655242650707 0.00319922322001169 0.00216450216450216 0.00934954151175521 0.00627572181209666 1 1 1 1.09791772637589 Sc:V_S 0.242667615650263 0.224678705643913 up 785 M140T479 140.054590275083 140.052370131575 140.055654738436 478.7185 460.633 500.317 18 15 1818 3585.31703463468 2309.50468444824 3035.82467651367 3494.6804670854 2931.6463581432 4554.87876198509 10527.9736595745 10092.54075 7163.43865436056 7999.87088844993 9288.83629629629 7358.6816842105 14295.7948717949 8425.51589583333 723.189333333338 2711.52584313726 2238.24185180664 1472.57928571429 528.286000000001 2618.34375 11645.0810721261 8398.70769230768 6063.72194736843 7138.48549999999 8011.33540540541 9213.22210344827 [M+H]+ 139.041 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Monomethyl-2-aminoethylphosphonate C05679
M141T32 0.397284188227894 0.000695009223110484 0.00216450216450216 0.00294140512458962 0.00627572181209666 1 1 1 1.0010040228126 Sc:V_S 0.260537163860058 2.24942084722215e-07 down 806 M141T32 141.090328326015 141.08902260488 141.101503737204 31.98 30.169 41.935 21 20 8628 13385.9580952381 11538.1087222222 15201.9797777778 12853.0676923077 13001.9434318542 13876.40725 11796.0484210526 15854.2721071429 18176.8340756734 13170.3922222222 11667.5660833333 17698.8691069058 14193.5056111111 7210.756 26937.3829166667 12957.9666666667 35036.628 14899.3975 13746.2569949938 23902.1830907663 7183.0031875 7962.64371428572 7598.44954109192 5934.86169230769 8337.30705882353 5166.81505555556 [M+H]+ 140.085 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 cis-1,2-Dihydro-3-ethylcatechol;2-Propyl-2,4-pentadienoic;7-Hydroxy-6-methylhepta-3,5-dienal;4-Vinylcyclohexene C06727;C16656;C18011;C19311
M141T47 0.00384937399261263 0.0197422489379447 0.00216450216450216 0.0398334684680651 0.00627572181209666 1 1 1 1.68517647326744 Sc:V_S 0.119545508110247 0.085742291562921 down 795 M141T47 140.935912814009 140.934463005519 140.936258150687 47.157 39.008 50.61 17 16 53969 4256.8 74.6816800988239 4426.85055555555 903.398181818182 4228.7917137146 391.376927490234 9483.261 7526.25236363636 9476.61355555555 9027.75644827586 10153.41664 9737.8124516129 10464.09078125 7584.37866666667 70697.9845555555 631384.047272727 1026.3097014794 2513.81038235294 16569.683 1796.15625 816.601797544039 822.589508692424 906.558618068695 283.967134157817 206.990021864573 533.664864626798 [M+3Na-2H]+ 73.9875 [M+Na]+ 117.946 [M+H]+ 139.928 89 1 25 TRUE FALSE 0 0 1 0 - - - - - - 1 vanadate CPD-4584 0 - -
M142T176 0.247838039168167 6.40471838264591e-05 0.00216450216450216 0.000539014130456463 0.00627572181209666 1 1 1 1.13247257943818 Sc:V_S 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
M142T254 0.123528046485769 0.00817045375604034 0.00216450216450216 0.0195323352602209 0.00627572181209666 1 1 1 1.27192178996982 Sc:V_S 0.0666687943309031 0.0336263301422369 down 812 M142T254 142.017284550322 142.01648445617 142.018311555894 253.5865 252.042 258.19 24 24 20117 14430.5149375 4840.65786666666 18099.2889473685 10120.1828571428 8297.19000000001 3711.40666666668 18231.2766 19298.8085294118 18659.9181176471 18506.0617647059 17207.4106875 17904.72 20119.1850588236 20295.015 38006.7501578947 97831.3262222219 9699.00000000003 8425.22125000001 30591.0933333333 7077.32307692308 4713.96005859375 7280.49089050293 8272.82000000001 1706.02 7944.21818181817 5495.97342857144 [M+H]+ 141.01 52 1 36 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Nornitrogen C16552
M142T274 0.204724147885079 0.00186666798840887 0.00865800865800866 0.00612173376282373 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.33027664481988 Sc:V_S 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 0.171584928875409 4.43014764000151e-05 0.00216450216450216 0.000419564389059933 0.00627572181209666 1 1 1 1.31930089966784 Sc:V_S 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
M143T223 24.6576359676492 1.83584078366462e-06 0.00216450216450216 4.96183450426322e-05 0.00627572181209666 1 1 1 1.8901872081091 Sc:V_S 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 - -
M143T277 0.214257473338432 0.00955888429717939 0.025974025974026 0.0221926940525154 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.00041219764473 Sc:V_S 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 - -
M143T389 0.24118975711509 0.000869856116091217 0.00216450216450216 0.00344920686572831 0.00627572181209666 1 1 1 1.23694190701332 Sc:V_S 0.140258159110428 0.140204519199458 down 842 M143T389 143.032936348344 143.031354681993 143.033888538979 389.18 384.941 390.687 13 13 1697 4056.31999999999 4310.30158695652 2596.42909090911 3273.09979248047 2465.18999999998 3395.72359575544 2278.35360000001 3047.00055803571 3484.33212498256 3140.58028084891 2627.412 3032.35714285714 2625.13799999998 3109.76913452148 3119.42142857143 2962.5725 4120.85996666667 5393.66285714288 2162.2459391276 8637.040125 477.872229942909 1321.27674278846 1798.14803842398 2017.11731974284 1826.63521165114 1452.00075120192 95 0 0 FALSE FALSE 0 0 1 0 - - - - - - 6 (4,5-dihydro-5-oxofuran-2-yl)-acetate;(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoate;(+)-muconolactone;cis,cis-muconate;O-phosphoethanolamine;purine 3-OXOADIPATE-ENOL-LACTONE;HYDROXYMUCONATE-SALD;CPD-15124;CIS-CIS-MUCONATE;PHOSPHORYL-ETHANOLAMINE;PURINE 12 2-Hydroxymuconate;cis,cis-Muconate;2-Oxo-2,3-dihydrofuran-5-acetate;cis,trans-Hexadienedioate;1,2,3,5-Tetrahydroxybenzene;2,5-Dihydro-5-oxofuran-2-acetate;cis,cis-4-Hydroxymuconic;Kojic;(S)-5-Oxo-2,5-dihydrofuran-2-acetate;5-Hydroxymethyl-2-furoate;5-(Dihydroxymethyl)furan-2-carbaldehyde;Purine C00682;C02480;C03586;C03647;C03743;C04105;C06603;C14516;C14610;C20448;C20900;C15587
M144T111 0.136645285040871 0.00152320874045862 0.00432900432900433 0.00525587430318309 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.42952663571746 Sc:V_S 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
M144T224 36.7620844252359 0.00143898231270554 0.00216450216450216 0.00502347379967182 0.00627572181209666 1 1 1 2.0528423453271 Sc:V_S 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 263.374722712818 0.000106287453124824 0.00216450216450216 0.000762429277845367 0.00627572181209666 1 1 1 2.12019359993763 Sc:V_S 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 0.353371027327051 0.000542088808914238 0.00216450216450216 0.00245222705902451 0.00627572181209666 1 1 1 1.03073049579164 Sc:V_S 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 0.137750612120557 0.00291402560407978 0.00216450216450216 0.00865812459620064 0.00627572181209666 1 1 1 1.26051861597634 Sc:V_S 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 0.192150393056974 0.000930228756113142 0.00216450216450216 0.00362262321484671 0.00627572181209666 1 1 1 1.41649438061065 Sc:V_S 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 0.341069654730906 9.73287101923964e-07 0.00216450216450216 3.23012542356061e-05 0.00627572181209666 1 1 1 1.0581061309884 Sc:V_S 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 0.0932651139113351 0.00120829749377163 0.00216450216450216 0.00441864809775212 0.00627572181209666 1 1 1 1.63347703693839 Sc:V_S 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 0.0932192819842041 6.53470850037236e-05 0.00216450216450216 0.000547212021644429 0.00627572181209666 1 1 1 1.59334892264254 Sc:V_S 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 0.163652674209655 0.00249175626675192 0.00216450216450216 0.007664986506594 0.00627572181209666 1 1 1 1.487345365038 Sc:V_S 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 0.0712538207540802 0.000852600571069364 0.00216450216450216 0.00339452249036997 0.00627572181209666 1 1 1 1.60429961389977 Sc:V_S 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 63.7971770921061 0.00103760933983817 0.00216450216450216 0.00394488408666219 0.00627572181209666 1 1 1 1.72288554983058 Sc:V_S 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 0.315136578405649 3.65453310227457e-05 0.00216450216450216 0.000365360082342195 0.00627572181209666 1 1 1 1.1037540647215 Sc:V_S 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
M145T318 0.276796563935036 0.000833641749339613 0.00432900432900433 0.0033437264383507 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.14581883143646 Sc:V_S 0.414689712963644 0.0649162625102894 down 890 M145T318 145.048698197788 145.047860757535 145.048946132507 318.41 305.065 324.773 31 25 25149 505176.678173913 489552.275917647 532977.160720588 449504.632392857 220416.273 164795.420416667 195365.063 417999.248434783 405223.406411765 434897.352809524 400626.834070588 151525.577 144477.936470588 417034.789705883 164070.654545455 385491.162044118 411231.763954545 383457.725266048 142559.082142857 223283.768275862 141652.843333333 345944.088392857 86247.822222222 125306.362318182 245257.404069767 254948.82956962 25 19 173 TRUE TRUE 1 score{0.9069}adduct{(2M+H)+}name{Pyruvaldehyde}labid{L0281} 0 1 1 Pyruvaldehyde HMDB01167 Organooxygen compounds C00546 78-98-8 880 0 - - 7 2,3-Dimethylmaleate;Triacetate;Methylitaconate;2-Methyleneglutarate;2-Hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one;1,5-Anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose;1,5-Anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose C00922;C01757;C02295;C02930;C19821;C19822;C19826
M145T34 5.66884925047181 4.10508661689429e-05 0.00216450216450216 0.000397885435736407 0.00627572181209666 1 1 1 1.33173682923857 Sc:V_S 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 6.91572131431942 2.34555290387635e-05 0.00216450216450216 0.000271691285624377 0.00627572181209666 1 1 1 1.2410400797874 Sc:V_S 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 4.77490917623695 3.36926948107583e-06 0.00216450216450216 7.41152790931983e-05 0.00627572181209666 1 1 1 1.15416259983858 Sc:V_S 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 10.2854322277512 0.000308152346301537 0.00216450216450216 0.0016292973317755 0.00627572181209666 1 1 1 1.54569243822641 Sc:V_S 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
M146T196 0.125728098309831 0.0162495478758279 0.0151515151515152 0.0339395868495486 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.23543200803503 Sc:V_S 0.113462051845831 0.112479239246581 down 915 M146T196 146.059256959541 146.058590696154 146.059820487802 196.353 189.413 205.984 25 24 115861 42836.4429473685 82813.1675999999 12597.8981333334 94127.9627368422 50358.8835555556 129001.204315789 74475.4704 74789.758105263 89757.906 89067.0432 74984.0070526317 76232.8394736842 64708.1563157894 80608.0877368419 275342.009842106 71614.4833333332 396390.588789474 48087.2034444445 11100.8927647059 204457.439263158 60829.7761111111 14418.3797894737 11755.6882965088 45216.1011111111 14500.9241317749 25028.6862352941 [M+Na]+ 123.07 [M+H]+ 145.052 116 14 200 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 15.5871367982001 4.56697903595624e-10 0.00216450216450216 4.13030557890289e-07 0.00627572181209666 1 1 1 1.75389709113996 Sc:V_S 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 - -
M146T243 2.60493338175857 0.0251235479813436 0.025974025974026 0.0485738453571217 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.00141648983329 Sc:V_S 0.11901874185769 0.118470171124444 up 924 M146T243 146.116595985966 146.114853609712 146.118021600974 243.298 232.603 257.701 25 24 14553 3332.16884210527 28249.2955546061 6871.97466666666 3634.28520000001 2844.911875 6362.408 9718.56928571429 13644.1502307692 11166.5701666666 13488.6864 11296.785 11236.4698333333 10438.81375 11599.3409090909 5335.03313636364 8705.08571428573 4386.34611111111 980.250000000005 3757.603125 27625.0063232422 22442.485 15534.9888571429 35651.3138095239 29421.71925 41325.2266428571 32028.379375 62 3 57 TRUE FALSE 1 score{0.9959}adduct{(M+H)+}name{Acetylcholine}labid{L0265} 1 score{0.9927}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
M146T275 0.233614150692028 0.00807403676734977 0.00865800865800866 0.0193885723598307 0.0193705438234458 0.944444444444444 0.833333333333333 1 1.12764860130189 Sc:V_S 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
M146T34 0.115537155750343 0.000162597966805446 0.00216450216450216 0.00103611511717961 0.00627572181209666 1 1 1 1.42788726429021 Sc:V_S 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 0.168552412007961 0.00518407766442442 0.00216450216450216 0.0135653685957351 0.00627572181209666 1 1 1 1.41616463843244 Sc:V_S 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
M146T382 0.0289529368450337 9.43989379792563e-07 0.00216450216450216 3.18921929259229e-05 0.00627572181209666 1 1 1 1.97354241361334 Sc:V_S 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 5.45044642417074 1.3512598828067e-05 0.00216450216450216 0.000183957970927975 0.00627572181209666 1 1 1 1.31093402466442 Sc:V_S 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
M147T140 0.0585266629519323 0.0209235333833118 0.0411255411255411 0.0417441001166803 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.23708621761266 Sc:V_S 0.23074115307805 0.22577235659101 down 935 M147T140 147.043553699999 147.042810536148 147.057017700212 140.321 123.862 164.024 32 22 87422 96678.5477142858 19960.7616 36660.9728918919 5286.00727272726 23271.0057142857 106280.161701923 208537.085121951 323587.3509 320616.56256 353160.508060976 221843.414863636 299380.280320513 208426.173230769 354847.02825 1577018.70132632 288443.043636364 115492.204347826 326148.295 25569.5286122449 2305879.61118987 70873.2153458368 22924.3129411765 58419.5273959252 109825.776845932 48003.4548181818 61889.2834167481 140 13 159 TRUE TRUE 2 score{0.8956}adduct{(M+H-H2O)+}name{trans-3-Hydroxycinnamic acid}labid{n00503};score{0.8926}adduct{(M+H-H2O)+}name{4-Hydroxycinnamic acid}labid{L0258} 2 score{0.8949}adduct{(M+H-H2O)+}name{trans-3-Hydroxycinnamic acid}labid{n00503};score{0.892}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 2 coumarin;benzylamine COUMARIN;BENZYLAMINE 1 Coumarin C05851
M147T232 0.186117020106118 0.000134177951207583 0.00216450216450216 0.000900878126976299 0.00627572181209666 1 1 1 1.42054601994917 Sc:V_S 0.0679116989013705 0.027464085133199 down 938 M147T232 147.057973843569 147.056987592732 147.058655616674 232.159 221.253 234.408 18 18 13537 29714.7478646172 19126.7176470588 24254.1507333333 17936.9355 32935.9428013393 19731.7013454437 24870.9513333333 26753.3280000001 27073.4955 25400.6041870117 27694.1045 23624.5365882353 22949.8157647059 24686.912 40151.4776470588 40473.5818500001 42242.2545454545 25054.848 72864.8601818182 34318.1183333333 13982.6035605038 13992.5685174125 9594.94130000001 14666.5316619873 15778.5264048857 4161.41582352941 [M+K]+ 108.085 106 4 66 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M147T255 0.0398976258963917 0.00026682486564722 0.00216450216450216 0.00145774161032266 0.00627572181209666 1 1 1 1.83485680068821 Sc:V_S 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 0.086886824150091 0.000177303645760411 0.00216450216450216 0.00109713629642377 0.00627572181209666 1 1 1 1.56870072081237 Sc:V_S 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
M147T315 0.359589120198384 0.00107570216923009 0.00216450216450216 0.00404575508753619 0.00627572181209666 1 1 1 1.11228954706039 Sc:V_S 0.25323487497315 3.05813685516633e-08 down 929 M147T315 147.043298079587 147.042511794773 147.043751050015 315.101 313.375 318.736 26 26 55090 100738.060571429 148030.66215 166098.534823529 236559.4202 203085.166631578 123188.147357143 106972.376 131965.48365 176690.2383 213069.8115 219574.867050001 149440.1898 153782.4765 202331.966666666 179668.7348 150605.238111111 135795.057142857 186424.95465 132487.445947369 213109.441428572 90266.0171 164095.607368421 53972.4756315789 164366.90445 74458.7577692308 79776.9000000001 [68][M]+ 36 4 112 TRUE FALSE 2 score{0.9112}adduct{(M+H-H2O)+}name{4-Hydroxycinnamic acid}labid{L0258};score{0.9082}adduct{(M+H-H2O)+}name{trans-3-Hydroxycinnamic acid}labid{n00503} 2 score{0.9089}adduct{(M+H-H2O)+}name{4-Hydroxycinnamic acid}labid{L0258};score{0.9067}adduct{(M+H-H2O)+}name{trans-3-Hydroxycinnamic acid}labid{n00503} 1 2 4-Hydroxycinnamic acid;trans-3-Hydroxycinnamic acid HMDB02035;HMDB01713 Phenylpropanoids and polyketides;Phenylpropanoids and polyketides C00811;C12621 7400-08-0;588-30-7 637542;637541 1 coumarin COUMARIN 1 Coumarin C05851
M147T363 0.218275743265127 0.0012662831594203 0.00216450216450216 0.00456245959359483 0.00627572181209666 1 1 1 1.22566248023497 Sc:V_S 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 0.153799506928419 0.00616336473034061 0.00216450216450216 0.0155833718569064 0.00627572181209666 1 1 1 1.56813210991991 Sc:V_S 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
M147T420 0.0400969949118616 9.99506773092181e-05 0.00216450216450216 0.000730453690258867 0.00627572181209666 1 1 1 1.90520688393253 Sc:V_S 0.494573836587966 7.18329536796184e-08 down 934 M147T420 147.043106430831 147.038903800626 147.04411386693 420.067 407.522 437.104 15 14 6818 3261.23571428572 4448.60329236482 4927.81470588236 2794.05000000002 2841.34843525134 1944.76646931966 8841.20844444446 8893.28702290853 5009.93538461539 12354.2779166667 11484.1294088925 1508.28600000001 15876.7073330349 7987.31047619045 20250.5173211349 20470.6017307692 12310.7236699643 17679.1851428572 11998.4577556409 45490.0959999999 8230.59484863281 6245.63115789473 1741.10233333332 4053.92307692308 4826.8501551011 6557.21538095235 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 coumarin COUMARIN 1 Coumarin C05851
M147T437 0.156146570487128 0.00105193601657439 0.00216450216450216 0.0039751416510482 0.00627572181209666 1 1 1 1.4176461738426 Sc:V_S 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
M148T113 0.201987793508205 7.89370486577679e-05 0.00216450216450216 0.000624537605026499 0.00627572181209666 1 1 1 1.38008875056704 Sc:V_S 0.174032566801817 1.41362303555647e-08 down 965 M148T113 148.05962530722 148.05941037399 148.060153962439 113.158 106.173 126.985 26 24 21329 36927.4618867925 36068.8116315789 32687.4003703704 52261.9166666666 48733.0509473684 51989.88795 43187.8426666667 45921.1104 49629.01175 51991.218 57309.0885294118 51179.08655 48358.7120000001 68810.5724999999 61880.3599473684 33547.0491 137337.652047619 58671.377631579 50476.5065769231 74499.9989411764 20976.1335 20664.4007142857 30758.0258214286 9883.28909832498 23641.1044278826 36903.263 [M+CH3COO+2H]+ 87.0318 71 9 103 TRUE FALSE 1 score{0.8451}adduct{(M+H)+}name{O-Acetyl-L-serine}labid{L0128} 0 1 1 O-Acetyl-L-serine HMDB03011 Organic acids and derivatives C00979 5147-00-2 99478 3 2-iminopropanoate;aminoacrylate;2-aminoprop-2-enoate CPD-16015;CPD0-2339;2-AMINOACRYLATE 4 Dehydroalanine;2-Oxazolidinone;Aminoacrylate;2-Iminopropanoate C02218;C06695;C20253;C20904
M148T200 0.16621831608194 0.00151978597025658 0.00432900432900433 0.0052476134074322 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.15327012763531 Sc:V_S 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 0.090542773083307 0.00547391365475854 0.00432900432900433 0.0141755072332591 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.36417430933243 Sc:V_S 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
M148T315 0.359664273414093 0.000621146323848224 0.00216450216450216 0.00270374577174512 0.00627572181209666 1 1 1 1.08722673689324 Sc:V_S 0.318707748606493 0.0814486554862471 down 963 M148T315 148.046912200075 148.046185688366 148.047573465201 315.215 312.602 318.736 23 23 6493 9553.31063232422 13532.2989999999 14262.5168181818 23619.6852941177 18135.7714285715 11168.304 9188.14269999999 12584.616 15283.9199999999 19941.8376470589 24182.613631579 12677.1938461539 15992.7227368421 20807.1981764706 13376.8505859375 13580.2354545454 10506.52975 17132.0771428572 11462.5352727273 18187.0373684211 5730.30489095052 15553.6418 5936.47599999997 13891.2251052631 6875.27272727274 9816.87014285715 [68][M+1]+ 36 1 30 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 N-Methyl-N'-nitro-N-nitrosoguanidine;5-Methylcytosine C14592;C02376
M148T381 0.147703282742566 0.00424448884450131 0.00216450216450216 0.0116133244926232 0.00627572181209666 1 1 1 1.57538111310884 Sc:V_S 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
M148T382 6.25141399817107 0.00640616311409793 0.0411255411255411 0.0160934315667627 0.0710421667665276 0.861111111111111 0.56875 1 1.71659909272959 Sc:V_S 1.71037131959541 0.108705715881838 up 978 M148T382 148.122000004615 148.120349235319 148.123913558459 382.0105 379.544 384.098 16 16 68275 11533.0273125 2948.91788888889 8188.2140769231 9240.39411764705 3521.33333333334 246282.81843983 4768.01111111109 4706.06680000001 3511.77314285715 5343.2807 3990.55500000003 214072.88172404 201968.06751598 3302.96633333333 3456.568 7096.18 6063.48362068966 4080.74399999998 362522.3496798 1941.19916666667 102092.600763494 117478.619384766 7100.80893776634 31770.2213416466 9325.97900390625 44564.1540222168 [67][M+2]+ 23 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M148T481 8.01793916737693 0.000128240743791681 0.00216450216450216 0.000873537905422244 0.00627572181209666 1 1 1 1.40693736936841 Sc:V_S 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 0.129913792549473 0.000164525017268841 0.00216450216450216 0.00104215208431405 0.00627572181209666 1 1 1 1.32598450535242 Sc:V_S 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 - -
M149T242 10.4264204333423 0.00179082926854081 0.00216450216450216 0.0059483013322852 0.00627572181209666 1 1 1 1.60896637052557 Sc:V_S 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 0.132230444718065 0.000316540267816383 0.00216450216450216 0.00166396262240732 0.00627572181209666 1 1 1 1.41265798636791 Sc:V_S 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 - -
M149T326 0.337759075075629 0.000296212927809888 0.00216450216450216 0.00158226960120893 0.00627572181209666 1 1 1 1.01554154610094 Sc:V_S 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
M149T382 0.146349907711469 0.000186067127530854 0.00216450216450216 0.0011364110225352 0.00627572181209666 1 1 1 1.55121529619052 Sc:V_S 0.1767848544271 0.0547905442755907 down 997 M149T382 149.07991684271 149.079069075257 149.080774577701 381.7125 378.708 384.78 24 24 10594 26865.1842105262 17512.041235294 13347.4829411765 58896.0643500001 46649.044 43798.2521052633 42354.624 36569.4584615385 34167.0084285715 34595.4645 38561.7160000001 23956.4933333333 25386.4634210527 33345.2810526315 45301.2772380953 45797.3915789476 57523.2767999999 36768.2631578949 61326.2130000001 43132.2116666666 19581.222 24605.0747894736 6434.01726935892 7118.60624999998 5478.42654418945 10760.7733333333 [69][M+2]+ 23 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 (R)-2,3-dihydroxy-3-methylpentanoate;(R)-pantoate;(R)-mevalonate 1-KETO-2-METHYLVALERATE;L-PANTOATE;MEVALONATE 11 (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 C00418;C00522;C02104;C03348;C04104;C06007;C06471;C21045;C21054;C21055;C21062
M150T159 0.129683698715999 0.00209825198108745 0.00865800865800866 0.00670357297327314 0.0193705438234458 0.944444444444444 0.75 1 1.44485812080602 Sc:V_S 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 - -
M150T298 0.0546260232160416 0.000128804538013209 0.00216450216450216 0.00087687026833891 0.00627572181209666 1 1 1 1.79879087204448 Sc:V_S 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 0.138657103142501 0.000902134437075721 0.00432900432900433 0.00354254995881738 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.35472075238194 Sc:V_S 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 - -
M150T32_2 0.369051781385977 0.000645922313588037 0.00216450216450216 0.00278274409705187 0.00627572181209666 1 1 1 1.06237770466021 Sc:V_S 0.130434941786769 0.125083092278814 down 1020 M150T32_2 150.126997104953 150.125227309591 150.1357780403 32.1095 30.444 70.281 36 26 4620 10257.93 11578.3896666667 11544.0327857143 11360.04 9512.92588235294 11177.4888888889 9383.20777777778 8351.65214492754 7636.780125 8900.92538461538 6665.4 10383.3522222222 8148.26666666667 8841.76666666667 9424.76957142858 10937.7466 11455.881 11676.1236 9269.568 13472.9269230769 4890.07444444444 7603.25670588236 3243.95672727273 5890.09044444444 9329.79666666667 4524.912 [M+H]+ 149.121 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Methamphetamine;Phentermine;2,6-Diethylaniline C07164;C07438;C11001
M150T356 0.212613027691315 0.02136120095609 0.025974025974026 0.0424659519176108 0.0482808890714029 0.888888888888889 0.652083333333334 1 1.15168219731947 Sc:V_S 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 - -
M150T466 0.31033207732598 0.00250055345193797 0.00865800865800866 0.00767598092282892 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.01638630095488 Sc:V_S 0.444773018220595 3.32441447958955e-08 down 1010 M150T466 150.054103122522 150.053758972914 150.055171336161 466.443 464.029 471.889 21 21 11593 14579.9295714286 39658.346 38441.1252380952 45777.8400000001 36034.7969 28833.4492045455 25585.1014736842 13042.8953103449 14000.5082631579 10661.7857142857 12566.6839061919 13971.2989655172 3865.49231567383 20255.6628148148 12705.5544827586 7608.98238095239 8680.72073684211 13616.897 7697.74305405405 16798.3448181818 6550.30430843956 3582.00214285716 3278.02825927734 8234.8427368421 5624.59292602539 5887.67142857144 [M+3Na-2H]+ 83.0981 [M+K]+ 111.096 64 3 41 TRUE FALSE 2 score{0.9981}adduct{(M+CH3CN+Na)+}name{Diacetyl}labid{L0440};score{0.9461}adduct{(M+CH3CN+H)+}name{Quinone}labid{S0316} 0 1 2 Diacetyl;Quinone HMDB03407;HMDB03364 Organooxygen compounds;Organooxygen compounds C00741;C00472 431-03-8;106-51-4 650;4650 0 - - 0 - -
M150T479 5.77493452958437 1.97511387484345e-07 0.00216450216450216 1.32524449554082e-05 0.00627572181209666 1 1 1 1.31195800652353 Sc:V_S 0.496918663724 0.12941263780543 up 1006 M150T479 150.039174488872 150.038764782995 150.039709080679 478.843 473.766 488.91 26 26 25279 56626.6485714284 29645.890909091 59775.9475957447 59523.4646666666 102381.614883721 110987.43 175205.334027778 297512.715809524 272697.707368421 326480.397909091 175833.844863636 495930.83203125 564137.003645162 151322.473241379 69334.3029545456 50342.768 84482.6914567901 68033.1863999999 49752.3560769231 95405.2314782608 389493.846 313272.462032258 284647.8015 248529.768551724 194875.423448276 269637.127225807 [M+CH3CN+H]+ 108.005 [M+H-H20]+ 167.048 120 21 29 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M150T77 0.225023909322079 0.000104578805630217 0.00216450216450216 0.000753852248801021 0.00627572181209666 1 1 1 1.28998283615086 Sc:V_S 0.405559819511294 3.09005452884088e-08 down 1011 M150T77 150.054232101482 150.05344378921 150.054697852207 77.092 67.838 85.266 36 26 24362 88418.9451666667 251011.126478261 162189.4627 95816.2227659575 140968.994 52835.0828095238 70379.7090833333 63292.6641304348 47428.58265 102286.415857143 157994.860069565 65861.4439285715 101111.440790698 111858.513 97985.9061176471 34363.8861428571 102020.654482759 97049.288 90500.5632235294 121054.704365854 35059.2289047619 42008.5397142857 33956.848220339 43058.9421363636 80729.898122449 52226.1866 172 19 438 TRUE TRUE 0 0 1 0 - - - - - - 6 p-hydroxymandelonitrile;5,6-dihydroxyindole;(R)-4-hydroxymandelonitrile;3-hydroxyindolin-2-one;2-formylaminobenzaldehyde;(S)-4-hydroxymandelonitrile CPD-12889;DIHYDROXYINDOLE;CPD-14590;CPD-6362;CPD-248;CPD-648 7 4-Hydroxymandelonitrile;2,3-Dihydroxyindole;2-Formylaminobenzaldehyde;(S)-4-Hydroxymandelonitrile;5,6-Dihydroxyindole;Gentianadine;3-Hydroxyindolin-2-one C00650;C02775;C03574;C03742;C05578;C09957;C11130
M151T193 14.112917429322 2.59880895611752e-05 0.00216450216450216 0.000289065249735796 0.00627572181209666 1 1 1 1.72272892283294 Sc:V_S 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 6.32035273227434 0.00211847445425119 0.00216450216450216 0.00674800979643221 0.00627572181209666 1 1 1 1.37730262964069 Sc:V_S 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 0.180485229914036 0.00249942094817852 0.00216450216450216 0.00767450824960428 0.00627572181209666 1 1 1 1.25751917260788 Sc:V_S 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
M151T327_1 0.267835720692743 0.000299465852169863 0.00216450216450216 0.00159385243275739 0.00627572181209666 1 1 1 1.1658718274443 Sc:V_S 0.261932151745186 0.136408986785054 down 1021 M151T327_1 150.918453171106 150.916487022296 150.919549657437 326.633 324.977 332.156 21 21 1907 6414.24 6638.86124999999 7189.89045 6218.31066666666 2420.28000000001 4738.07714285713 6874.64250000002 5561.80694376628 4897.77200000001 4755.52058823529 5516.61846153846 3329.42933333334 4148.22333333333 2756.8756 5931.93599999999 6042.61125000002 5269.34358215332 11939.5639534884 2896.03800000001 5150.27529411766 3161.29735714286 1517.93766666666 1933.05140991211 2116.11347743443 1640.83369140625 1526.564 [M+3Na-2H]+ 83.9625 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M151T382 0.0833176982260653 0.00168429670643378 0.00216450216450216 0.00566915378227383 0.00627572181209666 1 1 1 1.83363016138138 Sc:V_S 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 4.08280567624349 0.00121888944788818 0.00216450216450216 0.00444631810078228 0.00627572181209666 1 1 1 1.26108238615389 Sc:V_S 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 0.160772959833978 7.84538071718128e-07 0.00216450216450216 2.90977857384465e-05 0.00627572181209666 1 1 1 1.39858389322182 Sc:V_S 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 5.53271578471955 0.000136789666556216 0.00216450216450216 0.000911181931842173 0.00627572181209666 1 1 1 1.21800525155442 Sc:V_S 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 - -
M152T115 0.209259063980309 0.0230153191073707 0.00216450216450216 0.045188895582057 0.00627572181209666 1 1 1 1.40440720468494 Sc:V_S 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
M152T155 5.73232948429544 0.011907763307129 0.00865800865800866 0.0264150138116822 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.17504304143912 Sc:V_S 0.421328263870407 0.158259719559672 up 1059 M152T155 152.069736913661 152.067472560892 152.070622007273 154.7985 139.158 169.437 16 16 6493 31248.3830909091 23920.988605957 24434.2939171424 31911.6427777778 30651.8270422618 18880.4734 32976.4341818181 25470.0831 23328.502368421 25026.1710833333 33089.8165333333 26199.6034285714 22131.8333333333 973.104599999993 13154.504566011 13974.9792877197 15664.5028774555 18961.7747 20146.447898533 14738.7299194336 13834.4203157895 16389.4458477314 32578.1855 14323.7231706892 19325.1466666667 21509.3688888889 117 7 65 TRUE TRUE 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 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
M152T382_1 0.0861109943793098 0.0015246810601644 0.00216450216450216 0.00525833828816454 0.00627572181209666 1 1 1 1.82276737538053 Sc:V_S 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 0.263027842968539 0.00190227818777844 0.00216450216450216 0.00620390697745107 0.00627572181209666 1 1 1 1.11890253733899 Sc:V_S 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 - -
M152T408 0.238448166073473 3.39360115765069e-05 0.00216450216450216 0.000348155050702436 0.00627572181209666 1 1 1 1.26871294690315 Sc:V_S 0.280050691017185 0.241245840995359 down 1055 M152T408 152.054387070696 152.053310226698 152.056265863819 407.71 405.486 409.164 20 20 2113 2744.50153846155 6400.26947368421 8412.23867692307 8522.64 6366.90950000001 7737.57599999997 4919.95407692308 6595.51764831543 7192.26545454546 8513.98425 4847.71428571429 7907.76558536586 5148.179 9756.15999999998 8332.65466666666 6497.18752941178 14723.0826923077 9646.70210526313 9193.35019047621 9626.62266666669 4157.08384195964 3455.28169519761 3433.43 3268.09408291903 3605.75767115543 3569.61155941612 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 L-threo-tetruronate;(S)-malate CPD-13061;MAL 4 (S)-Malate;(R)-Malate;Malate;3-Dehydro-L-threonate C00149;C00497;C00711;C03064
M152T482 5.90349465395512 2.65807150348648e-05 0.00216450216450216 0.0002935875014443 0.00627572181209666 1 1 1 1.24257543134328 Sc:V_S 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 - -
M153T353 0.207913296194742 0.000683676695528348 0.00216450216450216 0.00290180032827682 0.00627572181209666 1 1 1 1.32515052030195 Sc:V_S 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 - -
M153T43 28.5843949987526 0.000130337846953643 0.00216450216450216 0.000884037357856529 0.00627572181209666 1 1 1 1.92299707565151 Sc:V_S 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
M153T479 3.22010792862501 0.00141587936759007 0.00432900432900433 0.00496317642360061 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.04004700914585 Sc:V_S 0.280456547135332 0.0762693166352891 up 1072 M153T479 153.019627586243 153.017706380093 153.020419888227 478.976 474.436 498.664 23 19 2729 7469.46085533729 3434.9917755127 3221.65413976599 2886.86421428571 2954.88 6085.287 10082.8450434783 15153.1555 18316.8773793104 16152.61 10776.0058333333 19609.88575862 23021.4687456403 13855.7313333333 12728.1260606061 2436.42244466146 3434.48024390244 5638.99104545453 4175.04667009626 4407.1508 40992.454525 22869.0184285714 16549.0827096775 8330.02457142858 15551.6670967742 17079.46709375 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 N-propargylglycine;3,4-dehydroproline CPD-19547;CPD0-1103 0 - -
M153T48_1 0.114861650761561 0.0120775380273897 0.00216450216450216 0.0267059647523079 0.00627572181209666 1 1 1 1.19548705488758 Sc:V_S 0.117868211311767 0.0778880337243216 down 1070 M153T48_1 153.005551992815 153.004851047405 153.014550119523 48.118 42.077 56.099 20 19 4985 7370.78519047619 3301.69122015912 11163.8116129032 2140.56728571429 5591.92285714286 1155.66814041138 13213.7326829268 11068.0615555556 13068.0130357143 10492.2232380952 10890.7164 13951.2354545455 11916.408 9838.91146666667 48583.044 20226.3869230769 3793.16986956522 3498.68878637041 14907.5971153846 3801.62 1988.23098318917 2726.01770462036 3804.37907142857 1356.16666666667 1401.1781463623 2043.10817193985 [74][M+2]+ 89 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 3-cyano-L-alanine;5,6-dihydrouracil CPD-603;DI-H-URACIL 5 5,6-Dihydrouracil;3-Cyano-L-alanine;N-Methylhydantoin;2,5-Dioxopiperazine;Muscimol C00429;C02512;C02565;C02777;C08311
M153T85 30.5203868765702 4.80185090359819e-06 0.00216450216450216 9.25497722518097e-05 0.00627572181209666 1 1 1 1.92165046191168 Sc:V_S 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
M154T243_2 5.65931264625764 0.0138633690746921 0.025974025974026 0.029791926560255 0.0482808890714029 0.888888888888889 0.652083333333334 1 1.07508709149816 Sc:V_S 1.25373975314662 1.1826819306446e-07 up 1103 M154T243_2 154.080298684333 154.078263229911 154.087565983752 242.925 227.925 248.381 14 13 7518 3925.76857894737 14403.0236155192 5064.81464705884 765.513 22109.5826293945 34385.0386371613 19359.2485294117 1666.14733333333 2364.2311 2064.888 2637.63545454546 19500.3181257248 1975.73681818182 1514.7 11335.919543098 3867.2225 5160.54763636364 2368.29105882353 5170.76803684235 14212.5125508028 3307.26978571429 38857.9730987549 4731.89129299588 23100.0155835833 4598.76602574399 8360.45979389392 [M+K]+ 115.114 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M154T364 16.2163349741428 0.000987259624846282 0.00216450216450216 0.0037969288221517 0.00627572181209666 1 1 1 1.4139219590823 Sc:V_S 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
M154T479 4.20441553053355 0.000172166633049905 0.00216450216450216 0.00107685929674886 0.00627572181209666 1 1 1 1.15870738080372 Sc:V_S 0.381629279088676 0.107653879522572 up 1093 M154T479 154.016114333555 154.014145732204 154.017680417976 479.254 474.662 496.961 19 18 1997 1525.25454545454 2428.23333333334 3581.04854189116 6072.7427368421 6006.64667800377 8648.32363365436 6755.2194736842 9666.97876190476 17921.5750434782 11982.6485714286 12315.560952381 17918.3824412028 18545.3246007119 7230.62800000002 7201.32192993164 2730.51047801971 4078.68597412109 7094.57074137931 2276.15406666666 7256.09 17038.2186969697 28884.4215254237 11688.7409523809 16658.6305116279 13520.7344 21246.3092173913 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 3-Sulfino-L-alanine C00606
M155T194 0.0862638215449383 0.0126991870058151 0.025974025974026 0.0278500917044148 0.0482808890714029 0.888888888888889 0.624305555555556 1 1.43880688087409 Sc:V_S 0.263476320404599 0.184854017269438 down 1120 M155T194 155.053227078413 155.052565798057 155.054041008202 194.296 187.849 198.455 33 26 76792 59592.3062500001 8363.81364705883 89197.4158833334 26858.8516734694 22263.92375 6584.49058333335 108573.935444444 75769.2183333332 92072.5687241379 63067.42125 63773.7560000001 65791.9699999999 115071.904655172 112031.323733333 207307.185352941 824166.222558824 50526.6938709677 101443.4421 511079.169266666 25020.6634705883 3576.03216666666 9672.06874999999 108957.1422 9891.09628571427 58505.616875 74547.7328888889 [81][M]+ [M+K]+ 116.09 76 18 28 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Methylenediurea C06381
M155T229_2 0.157525480089545 0.000378982175304862 0.00216450216450216 0.00187766263592889 0.00627572181209666 1 1 1 1.45803670893382 Sc:V_S 0.390297782011268 0.213674425323892 down 1130 M155T229_2 155.153363145208 155.142335876041 155.15474040255 229.32 211.958 245.111 21 19 1324 2989.28046153846 2943.70421052631 4683.58119047619 3365.78731578948 3441.234 1840.98444444444 2626.23200000001 1324.17615384615 2979.228 3243.64755135995 3107.7408 2845.78807692308 2277.89045170375 658.240450651749 6644.92178723404 11128.4114754098 2529.06888888889 4722.85395348837 6125.74597183099 3876.82578947368 658.273999999998 395.993096487863 293.503670070482 1141.7598 866.060961405436 317.380742612092 123 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M155T278 0.170419988827565 0.00144543332901983 0.00216450216450216 0.00503972706087964 0.00627572181209666 1 1 1 1.29287078905815 Sc:V_S 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 - -
M155T386 0.241005587394757 0.000788509965718706 0.00216450216450216 0.00321466705267442 0.00627572181209666 1 1 1 1.21930132093357 Sc:V_S 0.206373890679962 0.172956395103466 down 1118 M155T386 155.041749397782 155.040608723492 155.043187297022 385.636 382.716 399.078 22 21 4784 5035.25399999998 4864.5846153846 3598.75338461539 14281.6514285714 6382.22375 7196.06276923076 11542.7507368421 8541.53633333332 7426.81499999999 7190.08735714283 7422.10846153846 6168.66333333334 8411.52533333334 5854.28041730608 11834.394 20061.292 11356.385 6776.36700000002 12143.572 5705.96833333333 3898.93 4484.75700000001 3150.13424173991 3035.53384602865 3154.83761160714 3973.77143977239 57 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 3-ureidopropanoate;N-carbamoylsarcosine 3-UREIDO-PROPIONATE;CARBAMOYL-SARCOSINE 8 L-Asparagine;N-Carbamoylsarcosine;D-Asparagine;Glycylglycine;3-Ureidopropionate;Asparagine;Methylazoxymethanol;N-Nitroso-N-methylurethane C00152;C01043;C01905;C02037;C02642;C16438;C19258;C19301
M155T407 0.163581416242476 4.24614541949444e-05 0.00216450216450216 0.000408526445965598 0.00627572181209666 1 1 1 1.42591488093632 Sc:V_S 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 - -
M156T108 9.34064798199782 0.0146465295575276 0.00865800865800866 0.0311185360996578 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.28369215748698 Sc:V_S 0.816673544497943 0.210308183297888 up 1139 M156T108 156.053652249264 156.049602496878 156.054156831107 107.882 100.019 124.885 19 18 9199 40816.4210526316 27571.95545 37074.9668421053 31916.7727659574 82392.7290232558 66056.0947058824 103048.742193548 56607.3195483871 23043.555 18158.8706129032 31904.9291542053 36623.8957295736 26133.4559705882 911.949999999994 18875.6291428571 6655.09003846154 10570.2443636364 40432.5746470588 15447.1282903226 19605.6581176471 16438.8800432478 13676.7154891491 83871.1831512451 13221.4276163202 13588.0809402466 31746.9480546316 147 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-Aminobenzimidazole C10901
M156T417_2 0.084158395134497 1.45677169942131e-06 0.00216450216450216 4.22895428891268e-05 0.00627572181209666 1 1 1 1.56247600950853 Sc:V_S 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 0.176034268209532 1.15964392331965e-05 0.00216450216450216 0.000166037222384777 0.00627572181209666 1 1 1 1.26053527356645 Sc:V_S 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 0.0672697319598308 3.47457852454509e-06 0.00216450216450216 7.5370147072097e-05 0.00627572181209666 1 1 1 1.72449462467669 Sc:V_S 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 - -
M157T283 0.265537438059363 0.00333520347478328 0.00216450216450216 0.00963676265741632 0.00627572181209666 1 1 1 1.09054028158842 Sc:V_S 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 0.176366370780595 0.00208935646401078 0.00216450216450216 0.00667696763994965 0.00627572181209666 1 1 1 1.29626235939106 Sc:V_S 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 20.2773094989447 0.00528286090045476 0.0411255411255411 0.0137534534115692 0.0710421667665276 0.861111111111111 0.526388888888889 1 1.43745403990689 Sc:V_S 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 0.0183972463003635 0.0109561784854262 0.00216450216450216 0.0247002474502695 0.00627572181209666 1 1 1 1.58969010514268 Sc:V_S 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 - -
M157T406 0.314278767211682 0.00790308741367723 0.00865800865800866 0.0190715514619465 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.18147489823136 Sc:V_S 0.222662442402724 5.76632779148867e-09 down 1180 M157T406 157.169118918543 157.167953180963 157.169593527107 405.5815 399.819 417.384 32 26 16395 80782.2711851852 166594.68 57283.7924117648 82784.2666666667 90555.592857143 88648.6304347826 75221.3167391306 78877.2058181821 80232.6736666667 74066.9351904761 70347.1029523808 108201.742105263 66982.0876190475 112857.2676 132028.786755556 111164.4864 114714.24 122918.133333333 100211.935409091 103266.49425 35988.1735294117 110711.24892 53511.8613809524 10599.4927027027 26044.6990344827 33258.2648275861 135 15 34 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pinidine C10165
M157T417 0.0762783516590964 7.57560917006793e-07 0.00216450216450216 2.86194867228271e-05 0.00627572181209666 1 1 1 1.66814235287792 Sc:V_S 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 0.0562093286891546 1.9605361925698e-06 0.00216450216450216 5.17978067776251e-05 0.00627572181209666 1 1 1 1.75218049334616 Sc:V_S 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 33.9566495036114 0.000663145096824801 0.00216450216450216 0.00283615747667122 0.00627572181209666 1 1 1 1.74054684515746 Sc:V_S 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 4.93942452992219 0.00017167160723491 0.00216450216450216 0.00107473007788117 0.00627572181209666 1 1 1 1.29057643020048 Sc:V_S 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 0.0374874681499619 2.61120650809502e-05 0.00216450216450216 0.000290169706197288 0.00627572181209666 1 1 1 1.75384891554733 Sc:V_S 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 0.150118365985489 0.00326805146884769 0.00216450216450216 0.0094917196440816 0.00627572181209666 1 1 1 1.39414768635086 Sc:V_S 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 0.230075389110225 0.000754274168691662 0.00216450216450216 0.00311485823719982 0.00627572181209666 1 1 1 1.11899651669266 Sc:V_S 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 0.130872515724792 3.74002001176721e-05 0.00216450216450216 0.000371694127458556 0.00627572181209666 1 1 1 1.49177780662897 Sc:V_S 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 - -
M158T317 0.143895790212771 0.0104680100892606 0.00216450216450216 0.0238651143338059 0.00627572181209666 1 1 1 1.21941271390401 Sc:V_S 0.282727676019993 3.19402587636594e-09 down 1190 M158T317 158.044767047322 158.043620179718 158.045858779902 316.9715 302.984 319.957 16 15 13328 6299.54849999996 1155.97932434082 5194.59020000002 3557.90759616428 2479.52839999998 2034.3424987793 7967.90599999998 8945.01363636363 8246.21563157895 6973.61285714288 5897.77066666668 5746.47866666664 5732.66583251953 2867.61714285717 12938.7991104126 46753.2153846155 4531.75714285718 5429.97322222222 13225.4125 3396.91142857144 4003.28053283691 1995.24787902832 1360.82524956597 2838.12210083008 1209.16398111979 1551.11840820312 [M+K]+ 119.088 [M+H]+ 157.034 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M158T33_2 0.272602794732311 3.54489969427765e-05 0.00216450216450216 0.000359151535960333 0.00627572181209666 1 1 1 1.19410633753286 Sc:V_S 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 3.29816646348023 8.09713958255778e-05 0.00216450216450216 0.000633617384459774 0.00627572181209666 1 1 1 1.12048575153572 Sc:V_S 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 0.30071190280285 0.00214648823449208 0.00216450216450216 0.00681475380624387 0.00627572181209666 1 1 1 1.10808733324933 Sc:V_S 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 0.0716070828065179 3.60781514373257e-05 0.00216450216450216 0.00036287940018731 0.00627572181209666 1 1 1 1.71367519248311 Sc:V_S 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
M159T156 5.88473200452849 0.0193437261358536 0.0411255411255411 0.0391503164364315 0.0710421667665276 0.861111111111111 0.5 1 1.13211813331721 Sc:V_S 0.161409597151534 0.0846895546056527 up 1231 M159T156 159.09091992351 159.088948485738 159.098934092931 155.6225 146.362 166.831 16 16 38968 33123.0990984881 34054.0576664851 39250.1833394368 31213.7377590603 39500.1871533203 1211.7081 72120.1611590909 55960.2780555556 51151.5492 61672.9395405406 50965.6992222223 49880.17125 62816.7375 73903.9893 19419.2751682826 15019.0090927851 1231.26769230769 21815.5778311453 19739.6126174927 17847.9676345825 227056.802225807 233783.785581395 170670.697647059 18224.598 249624.266886364 69622.6375 [M+NH4]+ 141.057 117 6 99 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M159T179 23.2426328561874 0.0016668181482255 0.00216450216450216 0.00562964118606353 0.00627572181209666 1 1 1 1.69498466267676 Sc:V_S 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 - -
M159T254 0.118908732808967 0.0116435871527157 0.00432900432900433 0.0259514036311808 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.25321140402894 Sc:V_S 0.0385844564438581 0.0288342287997872 down 1221 M159T254 159.043925557253 159.043513233163 159.04462923893 253.611 236.623 257.56 28 26 165919 130876.009388888 33141.738 142803.774736842 96457.7249999998 87017.4499999999 32954.594117647 167337.5854 163265.7368 167170.0356 164555.274 160226.1845 148658.224736842 157849.06385 147649.36245 337626.027285714 865397.047499999 70076.1904761906 78137.3047619046 268551.906249999 54855.0921739131 26303.4160454545 29069.0491111111 71080.8221052632 34624.7314285714 60670.2434210526 51753.1400000001 [M+NH4]+ 141.01 52 4 242 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Nornitrogen C16552
M159T303 0.292959750927931 2.41403852995293e-05 0.00216450216450216 0.000276626228037589 0.00627572181209666 1 1 1 1.01649252721919 Sc:V_S 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 0.0934407329875537 0.000107465734951706 0.00216450216450216 0.00076781721169542 0.00627572181209666 1 1 1 1.65642711753235 Sc:V_S 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 - -
M159T399 0.0203486235136626 0.00015266288223346 0.00216450216450216 0.000988902207393271 0.00627572181209666 1 1 1 2.14876231878243 Sc:V_S 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 0.161593934651869 0.000357194615718619 0.00216450216450216 0.00181014386173683 0.00627572181209666 1 1 1 1.33976867708961 Sc:V_S 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 - -
M159T73 0.0818342796637053 0.00838348205992437 0.00216450216450216 0.0199362052141041 0.00627572181209666 1 1 1 1.38133852431529 Sc:V_S 0.232527832313622 0.234978113293702 down 1235 M159T73 159.112351382204 159.112002911719 159.11501082494 72.742 67.099 79.404 23 21 78276 104661.509538462 35401.0476666667 93851.3008928572 137918.986092715 23528.6426666667 49969.3825882353 184344.093043478 248175.008307692 228609.800112676 212098.116109091 100233.3075 250250.746597222 205431.1875 206875.530685714 937310.781333333 122089.19295082 1272196.128 124527.735111111 57910.5863225807 448725.480105263 60037.5702008503 60571.0111024976 41372.6661008947 63612.7397230769 62812.5269241333 51113.8189856211 [94][M]+ 143 11 146 TRUE FALSE 3 score{0.9912}adduct{(M+CH3CN+H)+}name{N-Methyl-.alpha.-aminoisobutyric acid}labid{n00161};score{0.9884}adduct{(M+CH3CN+H)+}name{DL-Norvaline}labid{n00156};score{0.8571}adduct{(M+CH3CN+H)+}name{L-Valine}labid{S0091} 2 score{0.9068}adduct{(M+CH3CN+H)+}name{DL-Norvaline}labid{n00156};score{0.8894}adduct{(M+CH3CN+H)+}name{N-Methyl-.alpha.-aminoisobutyric acid}labid{n00161} 1 3 N-Methyl-.alpha.-aminoisobutyric acid;DL-Norvaline;L-Valine HMDB02141;HMDB13716;HMDB00883 Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives -;C01799;C00183 2566-34-9;760-78-1;72-18-4 6951124;439575;6287 0 - - 4 Ethosuximide;Hypoglycin;Arecaidine;Guvacoline C07505;C08287;C10128;C16821
M159T90 0.11758170306607 0.0107735444213873 0.0151515151515152 0.0243914041521762 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.22032113678162 Sc:V_S 0.114637957603358 0.113722022788495 down 1222 M159T90 159.043918246419 159.043251496821 159.044237451509 90.48 78.753 111.4 25 24 103091 100905.5516 49891.5554571428 292911.098575077 55089.3643548387 119565.624888889 17184.022125 209306.571 232831.167592593 209809.009241379 179160.828461538 246342.40745 216916.516727273 251697.941647059 191535.177931034 258240.77136 1213121.74645161 82787.94 81403.2492307692 292443.515 72581.9608 15206.5474222222 28941.5432 113209.582068965 26285.0389310345 69919.7929224475 76637.4059354839 [92][M]+ [M+2Na-H]+ 114.072 [M+Na]+ 136.053 88 15 120 TRUE TRUE 0 0 1 0 - - - - - - 1 1,4-naphthoquinone CPD0-954 3 1,4-Naphthoquinone;1,2-Naphthoquinone;Nornitrogen C02617;C14783;C16552
M160T155 21.742632366453 0.000212593681528092 0.00216450216450216 0.00124326065824903 0.00627572181209666 1 1 1 1.7063758965941 Sc:V_S 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 - -
M160T254 76.9217553986029 0.000221640948154954 0.00216450216450216 0.00127759823671852 0.00627572181209666 1 1 1 1.89189973154203 Sc:V_S 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 0.177945959955756 0.000145048129978446 0.00216450216450216 0.000950574617701558 0.00627572181209666 1 1 1 1.3201523836621 Sc:V_S 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 0.335360347639134 4.74858541420897e-06 0.00216450216450216 9.21272586053711e-05 0.00627572181209666 1 1 1 1.11992628160597 Sc:V_S 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 3.08539154105226 3.80808320525828e-05 0.00216450216450216 0.000377183102310208 0.00627572181209666 1 1 1 1.00014870527517 Sc:V_S 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 0.0406762147833022 0.00026385342098995 0.00216450216450216 0.00144352008868257 0.00627572181209666 1 1 1 1.64608814685465 Sc:V_S 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 4.8900757357491 0.0029831954775908 0.00432900432900433 0.00881684998241203 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.26379441846854 Sc:V_S 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
M160T435 0.184731892211312 0.0255129000618006 0.025974025974026 0.0491972934417406 0.0482808890714029 0.888888888888889 0.652083333333334 1 1.21044011178513 Sc:V_S 0.159015261799997 0.159528172574632 down 1245 M160T435 160.059892025002 160.059525599386 160.060777040785 435.4315 429.895 436.639 26 26 224736 224648.406 46216.4428421052 845093.7225 68791.6599999997 267965.128421053 41477.5080000001 328831.7445 533510.941395349 494766.2268 511954.289999999 494436.532000001 484553.001699999 386314.888578946 500917.2 538572.922857143 1080862.823 127545.602105264 61753.3494736843 183244.1465 234398.311052631 7574.97333333333 20611.1651666666 214863.631105263 9349.62600000005 156140.275 150510.474947369 [96][M]+ [M+3Na-2H]+ 93.1038 [M+H]+ 159.052 7 12 277 TRUE FALSE 0 0 1 0 - - - - - - 5 (4,5-dihydro-5-oxofuran-2-yl)-acetate;(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoate;(+)-muconolactone;cis,cis-muconate;O-phosphoethanolamine 3-OXOADIPATE-ENOL-LACTONE;HYDROXYMUCONATE-SALD;CPD-15124;CIS-CIS-MUCONATE;PHOSPHORYL-ETHANOLAMINE 15 4-Methylene-L-glutamate;N-Methyl-2-oxoglutaramate;1-Methylnicotinamide;Pralidoxime;2-Hydroxymuconate;cis,cis-Muconate;2-Oxo-2,3-dihydrofuran-5-acetate;cis,trans-Hexadienedioate;1,2,3,5-Tetrahydroxybenzene;2,5-Dihydro-5-oxofuran-2-acetate;cis,cis-4-Hydroxymuconic;Kojic;(S)-5-Oxo-2,5-dihydrofuran-2-acetate;5-Hydroxymethyl-2-furoate;5-(Dihydroxymethyl)furan-2-carbaldehyde C00651;C03623;C02918;C07400;C00682;C02480;C03586;C03647;C03743;C04105;C06603;C14516;C14610;C20448;C20900
M161T112 0.112118966864672 2.18287012795234e-05 0.00216450216450216 0.0002587097186929 0.00627572181209666 1 1 1 1.53293707464345 Sc:V_S 0.0440436387450268 0.0308876302464529 down 1283 M161T112 161.091678743151 161.090843959088 161.095728464969 112.053 94.583 145.698 34 25 89972 28221.6513157895 27483.492 15804.0588333333 204278.486842105 140088.4559 119720.9965 139925.5024 148041.692 147390.3102 147197.334 137321.861818182 151978.002 141485.986 131101.56125 261621.62325 127683.08 440645.443349999 160954.0267 350984.5596 217439.3536 26813.6377419355 97005.94185 18097.5834782609 31885.7542857143 29121.9515640259 38352.13 [M+NH4]+ 143.057 130 11 488 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-Hydroxymethylclavam C17357
M161T136 0.0829189757248411 0.000381760904559613 0.00216450216450216 0.0018882469309665 0.00627572181209666 1 1 1 1.56439417815976 Sc:V_S 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
M161T225 5.19420659857892 0.00550686978235144 0.00216450216450216 0.0142514347416037 0.00627572181209666 1 1 1 1.32690623737527 Sc:V_S 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 18.7947913520884 0.00245819293123028 0.00216450216450216 0.00757760206934304 0.00627572181209666 1 1 1 1.4219078609983 Sc:V_S 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 0.336961845777575 5.47064658717075e-06 0.00216450216450216 0.000101608834005318 0.00627572181209666 1 1 1 1.11639386399386 Sc:V_S 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 - -
M161T33 4.0536066878189 3.08146655842035e-05 0.00216450216450216 0.000325559996675197 0.00627572181209666 1 1 1 1.14820342078199 Sc:V_S 0.409640558370113 0.279203032268276 up 1281 M161T33 161.095145218538 161.094338106894 161.096217571131 33.04 17.365 41.935 31 24 8760 39829.1170092773 8524.48076470588 8238.9347368421 27140.0408997169 8397.50421052631 7193.82582352941 9520.39323529412 9765.516 9842.3800625 11054.6314285714 20294.9006896552 21835.7859210526 9716.061875 10069.401375 7673.88315789474 9421.29617142857 14425.1945121951 10830.7983673469 6716.33454545454 11248.4196470588 67391.7907142857 58303.8489655172 20996.3785882353 39313.7982391304 45542.879 41069.7644727273 [M+Na]+ 138.106 2 12 488 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M161T359 0.191354732523635 0.0111487767159433 0.00865800865800866 0.0250575736664779 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.22355723561271 Sc:V_S 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
M161T436 0.198524293613841 0.0143429044338586 0.025974025974026 0.0306376321636766 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.09538480904715 Sc:V_S 0.194473614094829 0.171778277964335 down 1274 M161T436 161.062918335204 161.061824596233 161.063625191864 435.653 433.568 446.778 25 24 16746 18530.5911764706 4529.60810000001 63657.2874210527 6282.69619999996 23216.6399999999 3153.395625 26572.6573 30298.4746666668 38996.1922105262 36620.3949999999 42037.23125 40532.4294666667 31058.7749999999 44853.1139999999 42973.5038095238 76924.7771428569 11938.3299375 5805.56849999997 14356.4297142857 18611.4908 2998.25123378209 1710.07666666667 17088.32775 2059.60289849175 10431.5322222222 15227.4080588235 [96][M+1]+ 7 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M162T258 0.220297370942391 6.75021818021777e-06 0.00216450216450216 0.000114190381503339 0.00627572181209666 1 1 1 1.2599432702546 Sc:V_S 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 0.154754531204478 0.000101698467776171 0.00216450216450216 0.000740352251173029 0.00627572181209666 1 1 1 1.36695797794022 Sc:V_S 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 - -
M162T317 0.329055792969545 0.000564200992486906 0.00216450216450216 0.00252217150899945 0.00627572181209666 1 1 1 1.03467996688625 Sc:V_S 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 - -
M162T466 3.87739555956257 0.000795569408674441 0.00216450216450216 0.00323538897882581 0.00627572181209666 1 1 1 1.16351146164727 Sc:V_S 0.23387572435406 0.22164878686327 up 1305 M162T466 162.075298866298 162.074768133524 162.075955733911 466.046 451.175 484.684 31 21 15355 10273.3734782608 7955.00222222224 12292.1058 12365.4969629629 13829.8999658203 10804.32 22557.2727272727 17473.1808333334 23471.2862068966 21614.7857142857 36376.4155319149 22991.2582499999 25739.9738095237 22771.8332 7268.30769230769 7979.13094271146 10221.4 8850.21677457369 6565.42598144531 11220.3571965144 54164.5167 94887.7278095238 31552.928 31514.2338499999 46000.34964 22841.7503157895 64 5 72 TRUE FALSE 3 score{1}adduct{(M+CH3COO+2H)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.9807}adduct{(2M+NH4)+}name{Pyruvaldehyde}labid{L0281};score{0.8739}adduct{(M+H-H2O)+}name{Glucosamine}labid{S0082} 1 score{0.8529}adduct{(M+H-H2O)+}name{Glucosamine}labid{S0082} 1 3 Cyclopropanecarboxylic acid, 1-amino-;Pyruvaldehyde;Glucosamine HMDB36458;HMDB01167;HMDB01514 Organic acids and derivatives;Organooxygen compounds;Organooxygen compounds C01234;C00546;C00329 22059-21-8;78-98-8;3416-24-8 535;880;439213 0 - - 16 L-2-Aminoadipate;N-Methyl-L-glutamate;O-Acetyl-L-homoserine;beta-Alanopine;Alanopine;L-Glutamate;4-Methyl-L-glutamate;3-Amino-2,3-dideoxy-scyllo-inosose;D-Alanyl-(R)-lactate;2,3-Dimethylmaleate;Triacetate;Methylitaconate;2-Methyleneglutarate;2-Hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one;1,5-Anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose;1,5-Anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose C00956;C01046;C01077;C02207;C03210;C05016;C06234;C17581;C19694;C00922;C01757;C02295;C02930;C19821;C19822;C19826
M162T499 9.27546584911497 0.000911476580978286 0.00216450216450216 0.00356732029379551 0.00627572181209666 1 1 1 1.54890221974245 Sc:V_S 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 - -
M163T327 0.18421666531978 0.00375000553597192 0.00216450216450216 0.0105023380386903 0.00627572181209666 1 1 1 1.38717315779855 Sc:V_S 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 0.21491665655029 0.00697781039732488 0.0151515151515152 0.0172059808811553 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.04437999224581 Sc:V_S 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 6.28000758795593 0.000437259386028037 0.00216450216450216 0.00209240174918437 0.00627572181209666 1 1 1 1.31331520947848 Sc:V_S 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
M163T443 0.238465432643291 0.00172196994212501 0.00216450216450216 0.0057659383431898 0.00627572181209666 1 1 1 1.27452346306143 Sc:V_S 0.163398457704728 0.0930890144032945 down 1331 M163T443 163.070461567917 163.069890616673 163.077172256648 442.523 440.759 458.354 17 17 5927 12072.5898822985 14599.0065 16267.1837206389 9232.51023809524 14378.0698916787 3034.8 9319.23326315789 7416.71777777778 10442.545 9271.97879999999 8768.87066666669 7100.47427027027 6385.1337 8864.84164705882 14571.2779411765 17348.4648648649 19461.155 14314.9397447374 16260.2411666666 15976.4625 9142.39054421817 7407.26016773897 6501.50216505263 5203.96651418585 6805.32344144933 1803.696 31 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 histidinal;2-hydroxy-5-oxoproline;2-oxoglutaramate HISTIDINAL;CPD-16876;2-KETO-GLUTARAMATE 2 2-Oxoglutaramate;4-Oxoglutaramate C00940;C05572
M164T260 0.27183569269078 0.000845176763489289 0.00432900432900433 0.00337181649417834 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.07210961405514 Sc:V_S 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 0.285275922574077 0.000634700498593699 0.00216450216450216 0.00274748665757221 0.00627572181209666 1 1 1 1.14388678568611 Sc:V_S 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
M164T360 0.00935352367415814 5.8115704625279e-05 0.00216450216450216 0.00050129592023434 0.00627572181209666 1 1 1 2.22903734548835 Sc:V_S 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
M164T417 0.317873470168988 0.00199268134843775 0.00865800865800866 0.00644156024569221 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.08137092993344 Sc:V_S 0.079074416227684 0.0703382698026561 down 1348 M164T417 164.054589196667 164.05377720029 164.055629848848 416.698 411.344 418.559 25 25 4110 11691.5725 10306.7788235294 10553.9684210526 10290.0733636364 10364.1417 13150.1360487805 12053.9402307692 10976.4685714286 13204.59525 12664.4538461539 11254.5 13117.344 12221.248 12803.3377777778 13916.5988888889 12653.4681818181 16831.4378260869 11958.8584285714 4103.82000000001 19703.7384782609 10411.4392142857 7145.73200000003 4053.62652994792 7929.40671428575 2236.04888888889 4666.09666666668 [M+H]+ 163.045 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M164T59 0.214604903219175 0.00033795703511611 0.00216450216450216 0.00173585009255575 0.00627572181209666 1 1 1 1.31906704074208 Sc:V_S 0.201455798378214 0.15367217628128 down 1356 M164T59 164.092259297771 164.091650594025 164.092877464123 59.189 53.576 63.317 21 20 6035 21971.2453448276 35410.9226024096 25759.1435483871 27784.5783703704 27250.9432894737 20627.086 21520.4135384615 26645.5644864865 15583.3083157895 26388.2493 25808.7098181818 26561.7035945946 26961.2263636364 31956.6230930233 40832.8429189189 15894.7527272727 46361.681625 47644.1395882353 42496.0417297297 49503.3685714285 13468.4876833546 16075.4396829316 13453.0889129639 13473.9737014771 12525.4047876246 13630.1294255257 48 2 73 TRUE FALSE 2 score{0.9721}adduct{(M+CH3COO+2H)+}name{3-Aminobutanoic acid}labid{n00091};score{0.9546}adduct{(M+H)+}name{1H-Purin-6-amine, N,N-dimethyl-}labid{n00496} 1 score{0.9283}adduct{(M+H)+}name{1H-Purin-6-amine, N,N-dimethyl-}labid{n00496} 1 2 3-Aminobutanoic acid;1H-Purin-6-amine, N,N-dimethyl- HMDB31654;- Organic acids and derivatives;- -;- 541-48-0;- 10932;- 5 N,N-dihydroxy-L-isoleucine;N1-ethyladenine;2-dehydropantoate;(S)-2-aceto-2-hydroxybutanoate;adipate CPD-10272;1-ETHYLADENINE;2-DEHYDROPANTOATE;2-ACETO-2-HYDROXY-BUTYRATE;ADIPATE 17 Deoxymannojirimycin;DMDP;D-Fucosamine;D-Quinovosamine;Deoxynojirimycin;2-Deoxy-scyllo-inosamine;N,N-Dihydroxy-L-isoleucine;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 C10141;C10143;C15478;C15479;C16843;C17580;C20311;C00659;C00772;C00966;C01053;C04237;C06006;C06104;C06762;C14463;C16272
M165T202 7.62755652466785 3.30406572633501e-06 0.00216450216450216 7.31916573476386e-05 0.00627572181209666 1 1 1 1.45352742825367 Sc:V_S 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 0.269362305839949 0.000588681310218644 0.00216450216450216 0.00260881658329476 0.00627572181209666 1 1 1 1.18439607216261 Sc:V_S 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 - -
M165T33 0.231440187664501 3.11311743953683e-05 0.00216450216450216 0.000327085985135251 0.00627572181209666 1 1 1 1.29816670325132 Sc:V_S 0.211560824816782 4.25381023894247e-08 down 1383 M165T33 165.162893955173 165.161581378485 165.164241704745 32.825 30.532 37.035 21 21 3440 3536.28969230769 4576.72375 4237.54221428571 2951.1959 5865.44210526316 4112.02363636364 4969.05859090909 2591.21166666666 3973.684 4606.38315789474 4265.66866666667 2758.42 4256.48133333333 3935.04623076923 10688.5365 10389.7956521739 3986.26764705882 4475.295 8913.33416666667 7185.68421052632 2782.38996281343 2287.21940646452 3228.76271124447 2803.96748049119 4322.62773358822 3684.78109756098 [M+Na]+ 142.166 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M166T104 0.223207936642154 0.000202363443056017 0.00216450216450216 0.00120404200405344 0.00627572181209666 1 1 1 1.22468452043957 Sc:V_S 0.170998278107071 0.144583407051537 down 1404 M166T104 166.157743489783 166.157078171619 166.158908601601 103.863 95.559 112.941 18 17 730 975.868399483817 1797.68448780488 451.143677847726 3065.31232432432 2710.6157826087 2508.82408695652 1923.7081 2102.37523809524 1330.7875 2280.22695714777 2202.14428571429 2164.05992307692 2217.775 2440.80087096774 4790.136 3701.11 2086.92285354049 3913.63337931034 4153.695 1681.30418181818 1087.78064434345 967.319355773926 1318.05442979601 1232.71150659632 1426.0239426986 970.688888888889 [M+H-H20]+ 183.164 147 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tecostanine C09989
M166T272 0.168620150541844 9.225235218154e-06 0.00216450216450216 0.000141068795751954 0.00627572181209666 1 1 1 1.37917927022365 Sc:V_S 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 0.224656800104244 0.00632262259742579 0.00432900432900433 0.0159209839104594 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.143364749644 Sc:V_S 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 - -
M166T315 0.402272862572047 0.00115024887168974 0.00216450216450216 0.00425397996164023 0.00627572181209666 1 1 1 1.01371811479731 Sc:V_S 0.253937473949234 0.0396067265478074 down 1392 M166T315 166.057276024247 166.05669445366 166.057755749488 315.0235 313.375 318.736 26 26 40345 74770.6325333335 94293.2275 106004.139375 175104.315647059 140328.088105263 91670.7122500001 73373.9761249997 80064.3887999998 113903.327352941 125257.0095 136846.986157895 83007.8775999997 85090.249588235 122230.626736842 83120.9110588239 89673.5541176468 77342.4142105265 117892.564125 94892.9925789473 79816.103 69289.8472666666 101972.5685 36289.3220588235 100527.250526316 48183.8242105263 57389.4576875 [107][M+1]+ 36 1 216 TRUE TRUE 1 score{0.9991}adduct{(M+H)+}name{DL-Methionine sulfoxide}labid{S0102} 1 score{0.9983}adduct{(M+H)+}name{DL-Methionine sulfoxide}labid{S0102} 1 1 DL-Methionine sulfoxide HMDB02005 Organic acids and derivatives - 62697-73-8 847 0 - - 0 - -
M166T354 0.186148507380024 0.00885040456797809 0.025974025974026 0.0208358443143209 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.53904014345372 Sc:V_S 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 23.860853106515 1.20773358420156e-05 0.00216450216450216 0.000170664948911752 0.00627572181209666 1 1 1 1.6207754010333 Sc:V_S 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 4.66064947572001 0.0119604501140121 0.00216450216450216 0.0265018869186656 0.00627572181209666 1 1 1 1.18441298895773 Sc:V_S 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
M167T179 2.97465110405126 0.00647800637170543 0.00432900432900433 0.0162285435544424 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.02206156945593 Sc:V_S 0.111701267301867 0.0601557861765335 up 1420 M167T179 167.069564085122 167.06916988939 167.070104422979 178.808 170.873 184.579 22 20 20312 123481.320769231 51491.6631111111 95838.6148000001 69429.8120740741 48876.2335784912 49515.7787419355 96260.0582352941 108094.205405405 94729.691090909 119482.623257143 128594.024918033 105867.166142857 104306.226206897 105689.206756757 40566.2337194824 40353.768444719 43218.85 22599.6001625061 7261.07380645161 56840.6243150499 129678.682933333 120594.92325 126319.140823529 153463.503193548 255465.008974359 69426.363125 [M+H]+ 166.06 107 18 166 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M167T272 0.182218420449511 3.26372027012881e-05 0.00216450216450216 0.000338971371165234 0.00627572181209666 1 1 1 1.3373696794498 Sc:V_S 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 0.212045559110728 0.00229528353784891 0.00216450216450216 0.00717894348350348 0.00627572181209666 1 1 1 1.27378132520461 Sc:V_S 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
M167T317 0.0854549571597593 0.00211031881945689 0.00216450216450216 0.00673480411518857 0.00627572181209666 1 1 1 1.47504681086005 Sc:V_S 0.230374388639833 0.116364986694527 down 1419 M167T317 167.072587642027 167.059937639181 167.073240376018 317.242 308.991 324.273 27 26 25619 54363.3107727271 14494.7376969697 84468.1108636365 20675.1113333334 22573.38 10243.35 40101.7437692308 51274.1454418605 39266.7093000001 65682.3800769231 60453.4927500001 51970.0944117647 57701.0474042554 73170.5358974359 130964.86627027 354666.908142857 31391.771627907 25016.2739473685 109116.964375 46583.0694333333 3073.82876190476 18300.5845 20744.0723076923 16516.3815789473 16313.6964285714 29646.7133333333 25 6 113 TRUE FALSE 2 score{0.8581}adduct{(M+CH3COO+2H)+}name{3-(Methylthio)-1-propanol}labid{n00114};score{0.8365}adduct{(M+H)+}name{Atrolactic acid}labid{S0119} 0 1 2 3-(Methylthio)-1-propanol;Atrolactic acid HMDB31716;- Organosulfur compounds;- -;- 505-10-2;- 10448;- 0 - - 0 - -
M167T36 0.0816980790657607 0.000558447483264592 0.00216450216450216 0.00250311363352719 0.00627572181209666 1 1 1 1.56940184028066 Sc:V_S 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 3.57864818125958 0.00219535898421253 0.00216450216450216 0.00693094403259578 0.00627572181209666 1 1 1 1.08866327521042 Sc:V_S 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 3.46090106412431 0.000445592037871711 0.00216450216450216 0.00212098201994239 0.00627572181209666 1 1 1 1.10011147054083 Sc:V_S 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 - -
M168T313 0.217471998033827 0.00261543484089437 0.00865800865800866 0.00797036480673798 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.26466106423866 Sc:V_S 0.425298950873549 3.52411470852461e-08 down 1437 M168T313 168.04276643008 168.034938309619 168.04900268609 312.563 303.839 320.278 19 18 9574 2090.58679999999 28628.5578947369 13551.7553846154 5010.30839999999 9001.70934448242 11358.461265564 15386.5614117648 11221.7048339844 8113.69199999998 12127.1623846154 13386.6352941177 4126.82763636365 3537.74750000001 10964.7291764706 8655.32538461539 24313.6622105262 8868.57366943359 11597.537322998 14843.8229654948 8268.40126800537 1738.49220000001 1683.64 17063.5133333334 7715.87096774194 9281.37436363638 7639.59999999999 38 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 indole-3-carboxaldehyde;8-hydroxyquinoline;4-acetamidobutanal INDOLE-3-CARBOXALDEHYDE;8-HYDROXYQUINOLINE;CPD-30 15 Demethylphosphinothricin;2-Acetamidoethylphosphonate;Taurocyamine;3-Methyleneoxindole;Isocarbostyril;Quinolin-2-ol;4-Hydroxyquinoline;2(1H)-Quinolinone;Indole-3-carboxaldehyde;8-Hydroxyquinoline;L-Pipecolate;1-Aminocyclopentanecarboxylate;N4-Acetylaminobutanal;Vigabatrin;trans-3-Aminocyclopentane-1-carboxylic C17962;C21403;C01959;C02796;C06324;C06338;C06343;C06415;C08493;C19434;C00408;C03969;C05936;C07500;C13696
M168T321 0.154029376054438 0.00386865464113155 0.00216450216450216 0.010752664920989 0.00627572181209666 1 1 1 1.51553544192467 Sc:V_S 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 0.333428103823919 2.31296343371365e-05 0.00216450216450216 0.000268996762663596 0.00627572181209666 1 1 1 1.12515132470873 Sc:V_S 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 0.225134381967104 0.0114894304367332 0.0411255411255411 0.0256751285880256 0.0710421667665276 0.861111111111111 0.56875 1 1.39874727347383 Sc:V_S 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 - -
M168T71 0.165398029453272 0.000118928981639366 0.00216450216450216 0.000828345993562815 0.00627572181209666 1 1 1 1.38526850216586 Sc:V_S 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 - -
M169T382 0.0774694386224313 0.00335024051615687 0.00216450216450216 0.00966358629746228 0.00627572181209666 1 1 1 1.91334380672046 Sc:V_S 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 6.83620179733632 0.000736750278918744 0.00216450216450216 0.00306542639362652 0.00627572181209666 1 1 1 1.0666558130883 Sc:V_S 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 19.3413725118017 2.52652388187174e-07 0.00216450216450216 1.5471011082899e-05 0.00627572181209666 1 1 1 1.6186966989113 Sc:V_S 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
M169T479 3.74693066697579 0.0019138196842817 0.00216450216450216 0.00623523745766103 0.00627572181209666 1 1 1 1.08680916877057 Sc:V_S 0.46536039568566 2.48090737529512e-08 up 1458 M169T479 169.033954935022 169.032408366226 169.034832373648 479.338 474.856 484.008 23 23 3078 7959.47224390243 2764.84465000001 4778.56061290323 5966.51733333332 9570.32999999998 13256.4878339767 20613.831884058 17621.25325 14969.4452941177 20271.4576285714 21316.082 41160.5919101123 44946.2693333333 17554.1824666666 4676.2970952381 4936.65003967285 11404.2013128873 8399.11006060605 4321.81 1827.27954545454 26047.0694736842 24617.6485185185 14729.2321428572 20320.2470270271 12950.6027586207 20655.9194545455 [M+CH3COO+2H]+ 108.005 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M169T481 4.48431005536081 5.04142827733729e-06 0.00216450216450216 9.52618139003225e-05 0.00627572181209666 1 1 1 1.09863773625543 Sc:V_S 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 0.232258319719183 2.31313878585435e-05 0.00216450216450216 0.000268996762663596 0.00627572181209666 1 1 1 1.2625360731503 Sc:V_S 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
M170T133 0.193414841338145 0.00868913256193038 0.00432900432900433 0.0205178010706197 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.12234664404506 Sc:V_S 0.249366369444169 0.116644661896124 down 1505 M170T133 170.153170239809 170.151761226207 170.156456384734 133.276 120.583 147.622 13 13 2360 1998.88715986772 951.831428571426 2540.21522766113 6481.1634756235 4143.30760368934 4850.38652631578 3904.12 4479.5452631579 3970.1637507352 6617.20227777778 6028.83333333333 4871.6468149821 5926.29940740741 7261.00828947369 13332.23521875 18188.984 4313.58920410156 5642.71008062363 1400.0064 4591.625 3694.81379620782 2499.50428571429 2253.49100047144 2824.72071428572 2629.15190972222 1699.83095454546 [M+K]+ 131.192 168 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M170T275 0.1798889176344 0.00111596857187647 0.00216450216450216 0.00416677760996925 0.00627572181209666 1 1 1 1.47980080369088 Sc:V_S 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 0.127949075000127 0.00493384919414228 0.00216450216450216 0.0130500033690733 0.00627572181209666 1 1 1 1.55142379769599 Sc:V_S 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 0.310360755299961 0.00701360594921031 0.0151515151515152 0.0172677520708616 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.03762588971657 Sc:V_S 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 0.330776787134219 0.0128115767941106 0.025974025974026 0.0280173560386974 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.07973300012014 Sc:V_S 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
M170T382 0.295974637856494 0.00375409266200767 0.00865800865800866 0.0105062764644666 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.07531184951614 Sc:V_S 0.142257597841974 0.143313693998397 down 1489 M170T382 170.06113563399 170.060301688576 170.06227882506 381.741 379.876 383.437 21 21 9227 6956.80456249999 7112.72099999997 4815.76615384616 15780.154 12743.4529411765 19572.1397094727 15950.3433333334 11516.100625 12717.793 9349.85437500001 13147.938875 13963.4097058823 12352.655 12364.3472 29370.0974285715 49655.4280000001 23017.94 15031.842 20428.2 11047.82 7898.88528571428 7565.29400000001 13628.8376998901 3499.94075520833 18574.3144710765 10463.7354259491 [112][M+1]+ 23 15 116 TRUE TRUE 0 0 1 0 - - - - - - 1 (E)-5-(methylthio)pentanaldoxime CPDQT-341 1 5-Methylthiopentanaldoxime C17245
M170T407 0.370698332565524 0.00033789009197897 0.00216450216450216 0.00173585009255575 0.00627572181209666 1 1 1 1.01433595606946 Sc:V_S 0.336761471714152 0.269665694426932 down 1477 M170T407 170.010967808565 170.010373527659 170.012653734468 407.275 406.06 410.197 15 15 2113 6697.83543395996 3075.56961538463 1633.17 2569.94642857143 4936.51533333334 6376.44705882354 4892.99526315788 5138.88846153848 5117.2609090909 2676.68571428571 5209.44071451823 3945.59999999999 8750.08608500163 5628.24566180889 5978.47500000003 5216.67784615385 7588.68788029597 6531 4785.44624999999 5860.54994736843 2696.28533103249 4001.51184082031 1911.76413726807 5500.74555097308 3881.95040639242 3462.55978393555 [M+CH3CN+H]+ 127.979 [M+Na]+ 147.019 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 1,3-Dichloro-2-propanol C14399
M170T480 3.24837471828167 0.000324666449773481 0.00216450216450216 0.00169197847960408 0.00627572181209666 1 1 1 1.0411722186846 Sc:V_S 0.366994581935912 0.175952356922283 up 1482 M170T480 170.02936969393 170.026926541747 170.030646986581 480.186 474.032 486.805 17 16 1985 4224.30000000001 2685.49499511719 2830.96530659994 2365.128 3503.8577142857 7441.20011764705 7603.2687631579 9859.58400000001 5610.270875 8770.09242857144 12620.4120714286 15967.3618115234 15779.5370551215 8178.30592592595 5906.44821753869 2316.94627775969 2665.02821283755 6161.773 3065.85454545455 4990.71049147386 16533.7642974854 16072.7060967742 11201.1616956522 10593.3782068965 14837.13 12843.8853790283 [M+H]+ 169.023 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M170T78 0.187667107907455 0.00204440894317895 0.00865800865800866 0.00656545095464489 0.0193705438234458 0.944444444444444 0.75 1 1.24263252780713 Sc:V_S 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 - -
M171T155 3.62117037226273 0.00212040776287117 0.0151515151515152 0.00675233858831972 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.11471640710281 Sc:V_S 1.13404069037156 0.202137092975563 up 1508 M171T155 170.642353342238 170.631528085064 170.644589906159 154.778 140.198 159.916 15 15 4784 3953.18106460571 4722.464875 4026.36009216309 5078.81055 4588.65890909091 5742.74394736842 5144.82721052632 2394.40675 2318.8690625 3517.55891666667 2198.27 22480.6421336298 11884.4400886536 1669.48509090909 3555.65755004883 2640.28551724138 18097.3474452807 4285.94413474754 3734.57462499999 4496.52450000001 20828.7734680176 13555.2623138428 3220.96148947011 8656.25711411696 2550.548 2242.52828571428 117 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M171T278 0.192478933910729 0.00248633317409062 0.00216450216450216 0.00765230867219461 0.00627572181209666 1 1 1 1.28178662610763 Sc:V_S 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
M171T480 3.14369664335856 0.00032989888197423 0.00216450216450216 0.00171015042123943 0.00627572181209666 1 1 1 1.01737474323143 Sc:V_S 0.276435758688752 5.1594994746743e-08 up 1511 M171T480 171.013011133825 171.010653330528 171.013878229894 479.629 455.753 492.35 27 25 4777 13686.4 3858.76252941176 9106.16571428572 12402.28 14939.742 14477.5817083333 46699.5419016393 26071.47125 42005.6700000001 48766.5737209302 36817.8891612903 43133.8509712219 62568.691125 28684.6827906977 17671.4732857143 5429.30285714286 13709.8928641975 12495.0119259259 7632.01349999999 14355.6726923077 43218.0248275863 53957.2980731707 39535.9012894737 60235.6173913044 28242.2830769231 25520.1927272727 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M172T196 0.119714242616041 0.000178932522176945 0.00216450216450216 0.00110373014860144 0.00627572181209666 1 1 1 1.5174969719773 Sc:V_S 0.376294393765873 0.0120227602727444 down 1537 M172T196 172.038515808701 172.027600776413 172.039194400144 195.75 189.413 200.386 13 13 3350 1443.46067619324 2573.24362499999 643.710625784738 2827.71777777778 2296.23284912109 4076.18400000001 1190.77142857142 2876.3278974359 4155.71259014423 2541.89181818183 2193.07846153846 1681.881 1965.32409667969 2529.41369628906 9044.83200000002 3373.06924854625 9350.5846153846 1742.83180375533 2055.84168421052 6342.96363636362 1550.1021194458 542.489924112956 1115.53622436523 2008.492 855.230996704102 587.241650390625 190 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M172T280 0.00401662522595357 5.72255330860912e-06 0.00216450216450216 0.000103760234988809 0.00627572181209666 1 1 1 2.52842137025396 Sc:V_S 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 0.182202477600949 0.00248446548790934 0.00216450216450216 0.00764856264502492 0.00627572181209666 1 1 1 1.37704613810828 Sc:V_S 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 0.211344508774581 7.31429639303617e-06 0.00216450216450216 0.000120103607113025 0.00627572181209666 1 1 1 1.40473741245724 Sc:V_S 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 0.0328056810932414 1.41681411610668e-05 0.00216450216450216 0.000188332211842018 0.00627572181209666 1 1 1 1.9867489306798 Sc:V_S 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 - -
M172T409 0.282861187808751 1.1391464257012e-05 0.00216450216450216 0.000163727928202555 0.00627572181209666 1 1 1 1.14484165431607 Sc:V_S 0.141927996252165 0.140150233946019 down 1540 M172T409 172.059551918478 172.058916848329 172.060701239079 409.016 403.399 411.728 20 20 12545 25799.43235 14356.1215255737 12285.590625 56622.315 52745.2106842106 39559.5653773585 21921.875 30595.7293043479 28997.7852631579 23618.0489999999 29567.2825000001 24101.1199999999 21468.0252631579 26767.3565384615 42349.587 53150.72 44590.329 31912.782 53424.2655 32234.95 17115.4373617021 27332.5469156901 14202.2907714844 12589.541015625 16728.7968444824 15648.2079291093 [M+CH3CN+H]+ 130.027 16 2 58 TRUE FALSE 3 score{0.9054}adduct{(M+H-H2O)+}name{N-Acetyl-L-glutamate}labid{L0012};score{0.8599}adduct{(M+CH3CN+H)+}name{Butanedioic acid, methylene-}labid{n00234};score{0.8466}adduct{(M+CH3CN+H)+}name{Mesaconic acid}labid{L0375} 0 1 3 N-Acetyl-L-glutamate;Butanedioic acid, methylene-;Mesaconic acid HMDB01138;-;HMDB00749 Organic acids and derivatives;-;Lipids and lipid-like molecules C00624;-;C01732 1188-37-0;-;498-24-8 185;-;638129 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
M172T505 0.127799598107057 9.68450170785904e-08 0.00216450216450216 8.01835820980977e-06 0.00627572181209666 1 1 1 1.43462888787848 Sc:V_S 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 5.66968330751385 0.000336016005443152 0.00216450216450216 0.00173117448553687 0.00627572181209666 1 1 1 1.17938579887151 Sc:V_S 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 0.075726682290223 0.0017283947571942 0.00216450216450216 0.00577950431181236 0.00627572181209666 1 1 1 1.47223954090256 Sc:V_S 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 - -
M173T239 0.287047848897153 0.00112184666541986 0.00216450216450216 0.00417972185451208 0.00627572181209666 1 1 1 1.13414291551426 Sc:V_S 0.257739060473669 0.21388090355329 down 1581 M173T239 173.164119912432 173.163391282362 173.165950002346 238.6345 234.624 242.807 26 26 6074 7197.15417391304 5504.05773333333 5207.552 4899.07384615383 7535.816 7318.32499999998 7246.7787857143 7430.05382352941 7876.41735714286 6601.22076923078 7260.41142857143 7342.26500000001 8846.02716666666 2728.839625 14422.3411764706 20713.4259473685 6636.80916666666 7220.58633333333 14088.999375 9103.69090909091 4822.72142857143 3190.40372727273 2384.8875 2717.06909090909 4584.21428571429 3557.30500000001 39 1 128 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Methylpelletierine C06184
M173T317 0.208916112172435 0.0211828677355618 0.0151515151515152 0.0421541936301625 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.15900528651922 Sc:V_S 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 - -
M173T34 0.257074594748808 0.0024064798461111 0.00216450216450216 0.00744356315462463 0.00627572181209666 1 1 1 1.15263977649763 Sc:V_S 0.24531772817119 4.00155946778729e-08 down 1582 M173T34 173.164192840525 173.16198819896 173.17166853552 34.0435 31.246 35.536 24 24 14182 9696.26153846154 3752.97211764706 9208.14021428572 1061.7732 11260.6707692308 3517.3312 12535.2375 9951.216 7027.89 7418.79 7389.66272727273 5462.29709090909 7944.9 7390.1856 13633.5054545455 11002.536 9923.62090909091 24914.4276923077 5926.26 9340.25222222223 1951.49044921181 9636.20933333332 3828.63371428571 8466.87199999999 7573.39621428571 2507.86562347412 [M+Na]+ 150.169 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M173T407 0.189981015640581 1.39527741991204e-05 0.00216450216450216 0.000186398554373572 0.00627572181209666 1 1 1 1.28713386282288 Sc:V_S 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 0.0287233738904169 2.40978894537418e-05 0.00216450216450216 0.000276626228037589 0.00627572181209666 1 1 1 1.95004829694775 Sc:V_S 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 0.186866676347899 3.08416377815872e-06 0.00216450216450216 6.98661147202545e-05 0.00627572181209666 1 1 1 1.23189548700504 Sc:V_S 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 0.0895422124059849 0.000540959768494641 0.00216450216450216 0.00244900423496015 0.00627572181209666 1 1 1 1.59895351031598 Sc:V_S 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 0.124186657629784 0.000161639142083623 0.00216450216450216 0.00103282140949845 0.00627572181209666 1 1 1 1.44566582264454 Sc:V_S 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 - -
M174T353 0.117060982298428 0.000792578029473455 0.00216450216450216 0.0032276896059991 0.00627572181209666 1 1 1 1.44301025352095 Sc:V_S 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 261.857081136761 3.33331578803647e-06 0.00216450216450216 7.3526817485825e-05 0.00627572181209666 1 1 1 2.38867720784118 Sc:V_S 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 0.0546869603701354 1.35343748279917e-05 0.00216450216450216 0.000183957970927975 0.00627572181209666 1 1 1 1.73307359039696 Sc:V_S 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 0.0485236652612843 0.000593189648276724 0.00216450216450216 0.00262185364465769 0.00627572181209666 1 1 1 1.82762965231112 Sc:V_S 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
M175T107 0.179633341230111 0.000490469051537225 0.00216450216450216 0.00227922713000915 0.00627572181209666 1 1 1 1.19680952277475 Sc:V_S 0.589779348784919 9.17642770038789e-08 down 1649 M175T107 175.187782613227 175.187294847228 175.188534569615 106.749 102.266 113.782 14 14 2534 6657.83733640398 2394.26160984039 7521.21611111112 3532.53114318848 4136.99002821181 2227.80263148716 6722.03103030303 7678.35547826088 4239.82028001355 6455.67717915197 5796.18490909091 855.357142857141 6139.80740740741 14073.117037037 14554.53952 21220.9761031301 4058.9385 12105.1052758621 6166.26756032308 5711.60264105546 11703.2490663271 30834.1135384615 8886.7370212766 13190.6349333333 15673.7696603774 13193.018475 [123][M+1]+ 147 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M175T179 0.0366208291596469 0.00333698317029554 0.00216450216450216 0.00963717036034091 0.00627572181209666 1 1 1 1.67166992583902 Sc:V_S 0.0659004047575729 0.0648439347496845 down 1628 M175T179 175.089529344484 175.085961068498 175.090182357743 179.259 170.315 181.869 21 21 208769 78814.7925000001 18644.3803333333 43865.6050344827 55403.0376499999 46775.784 37989.9787142857 159810.059636364 154491.136772727 136685.003 162218.338181818 155551.32 151080.8715 138755.596 159918.089555556 1069722.17142857 326880.23995 496232.992500001 24070.892 51055.4057142857 114073.92 18095.9590842507 5906.69022222222 21476.8422546387 17436.7727905273 20187.1095741674 19002.2103404999 [125][M]+ [M+H]+ 174.084 107 14 825 TRUE FALSE 0 0 1 0 - - - - - - 22 (-)-sabinene;(-)-α-pinene;α-terpinene;(+)-α-pinene;(-)-β-phellandrene;(+)-3-carene;(Z)-β-ocimene;(4S)-limonene;(+)-sabinene;β-myrcene;(E)-β-ocimene;(+)-β-pinene;(4R)-limonene;tricyclene;α-fenchene;(+)-camphene;α-thujene;γ-terpinene;(-)-β-pinene;(-)-camphene;terpinolene;(+)-2-carene CPD-14012;CPD-4892;CPD-8735;CPD-8754;CPD-8768;CPD-8756;CPD-4903;CPD-4886;CPD-14013;CPD-4888;CPD-4889;CPD-8755;CPD-8785;CPD-4902;CPD-12222;CPD-8767;CPD-4894;CPD-8736;CPD-4891;CPD-4921;CPD-4890;CPD-4901 28 (-)-Limonene;Myrcene;Terpinolene;Comphene;Limonene;d-Limonene;(+)-Comphene;(-)-Comphene;(+)-alpha-Pinene;(-)-beta-Pinene;(-)-alpha-Pinene;Car-3-ene;(E)-beta-Ocimene;(R)-(-)-alpha-Phellandrene;(+)-beta-Phellandrene;alpha-Pinene;beta-Pinene;alpha-Terpinene;gamma-Terpinene;(+)-3-Carene;(S)-(+)-alpha-Phellandrene;(-)-beta-Phellandrene;Sabinene;beta-Phellandrene;(+)-Sabinene;Tricyclene;(-)-Sabinene;(+)-beta-Pinene C00521;C06074;C06075;C06076;C06078;C06099;C06304;C06305;C06306;C06307;C06308;C09839;C09873;C09875;C09877;C09880;C09882;C09898;C09900;C11382;C11391;C11392;C16777;C19818;C20230;C20241;C20242;C20244
M175T258 0.244091367779416 0.00995453594477695 0.0151515151515152 0.0228687614380231 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.1492750964692 Sc:V_S 0.11257895426857 0.0848553882356467 down 1629 M175T258 175.093417456272 175.084802741262 175.095100677249 257.969 248.284 261.3 28 26 19480 23014.3403157895 12286.08 63234.8668571429 16734.1138888889 20161.2968421052 12153.422 35829.2310588236 44003.5611428572 37952.061 36369.1517391304 32509.2145454545 32717.7535 35202.9833043479 28829.9673333334 57065.4999999999 107150.944695652 25669.6948125 17424.2776470588 60884.5982608695 20858.8702 5966.14799999999 4311.70545454545 39555.6317419355 17221.2768 12138.121 13891.6225 [M+NH4]+ 157.059 63 10 386 TRUE FALSE 1 score{0.9669}adduct{M+}name{L-Citrulline}labid{S0063} 1 score{0.9424}adduct{M+}name{L-Citrulline}labid{S0063} 1 1 L-Citrulline HMDB00904 Organic acids and derivatives C00327 372-75-8 9750 0 - - 0 - -
M175T327 0.269972836972245 0.0109708023985586 0.00216450216450216 0.0247237346750725 0.00627572181209666 1 1 1 1.18142891408987 Sc:V_S 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 0.197649240720698 0.000354054242623299 0.00432900432900433 0.00179988338625566 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.25273493676873 Sc:V_S 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 30.7340322943166 6.60916424022281e-06 0.00216450216450216 0.000113106177543376 0.00627572181209666 1 1 1 1.87381832783123 Sc:V_S 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 - -
M175T48 0.0214185983736898 0.0130188425025493 0.0151515151515152 0.0283554152097947 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.58900920628065 Sc:V_S 0.171498601318354 0.0474449421970633 down 1616 M175T48 174.97805362631 174.977275950283 174.978436772648 47.8555 42.744 59.633 22 19 91525 54510.5562328767 4623.82130813599 106490.286666667 8797.10705882353 17329.9828181818 2161.91007232666 50727.8147142857 64654.5457659575 78700.9021276596 66417.79072 72707.3627142857 79344.40015625 86262.318 60648.9065744681 286452.347545454 752881.776086957 9453.2895 4849.6 147448.105 12630.65 2148.89136600494 1479.01736223375 21645.5063513513 1749.8196145226 2438.62979736328 2189.50939178467 [M+CH3COO+2H]+ 113.947 89 3 66 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M175T513_2 0.0621141524288443 4.12680919432284e-06 0.00216450216450216 8.37977473189181e-05 0.00627572181209666 1 1 1 1.79638312994484 Sc:V_S 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 0.0930916704285466 2.46759376315059e-06 0.00216450216450216 6.04306219155091e-05 0.00627572181209666 1 1 1 1.44574131371819 Sc:V_S 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 - -
M176T179 0.110040353714039 0.0183792242210136 0.00216450216450216 0.0376060806067625 0.00627572181209666 1 1 1 1.15427948914808 Sc:V_S 0.0651897752829673 0.0647631143490519 down 1664 M176T179 176.092313631685 176.084961483405 176.09304847372 179.365 166.092 182.559 16 16 18936 7948.78677419355 496.751999999999 8478.13284301758 5993.04699897766 6261.24405097961 4854.14160316869 16011.13605 15747.6704166666 13052.2850526316 15341.42995 16061.1168888889 14682.7005 13964.4922727273 14857.7507368421 92382.6095238096 26905.8955 42968.7475000001 3710.3316192627 5153.53866666667 10871.496 4497.20595269454 5261.24615384616 4442.91535949707 4326.17564212575 3891.19507464241 4426.41010175432 [125][M+1]+ 107 3 58 TRUE TRUE 2 score{0.9928}adduct{(M+CH3COO+2H)+}name{D-Proline}labid{S0043};score{0.9926}adduct{(M+CH3COO+2H)+}name{L-Proline}labid{S0088} 0 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 1 2-isopropylmaleate CPD-9451 6 Calystegin;2-Benzimidazolylguanidine;2-Isopropylmaleate;(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate;5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one;Dimethyl C10851;C10898;C02631;C04670;C04815;C05126
M176T315 0.289393261582679 0.00986150487080655 0.0151515151515152 0.0227061286892519 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.05219744146087 Sc:V_S 0.696770562785285 0.101943942676634 down 1671 M176T315 176.121509648809 176.120340379472 176.123551076593 315.2525 304.496 321.427 22 20 10279 102404.517105103 15473.0211764706 87772.093264706 49721.6035454545 116292.353647059 116900.557454545 2383.08541935484 20727.8 92079.3896307692 81904.6799999998 110060.676465517 90784.21 65471.9111111111 13493.8697920174 75839.9262999998 46193.301 26700.1380645161 83660.0691666667 67576.1290322581 115297.171316824 16288.9942222222 9593.54117647059 16449.114561936 1937.42371428572 10568.0698846154 12659.0086502567 [131][M+1]+ 36 4 1086 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M176T479 6.53140356402467 0.000347001129338049 0.00216450216450216 0.00176916404060167 0.00627572181209666 1 1 1 1.31539018803958 Sc:V_S 0.515705451206129 0.0621182503425297 up 1655 M176T479 176.018524407355 176.017778334553 176.018891167248 479.093 473.451 485.453 23 22 6272 19539.9671860465 8630.84943616712 9626.45279999997 19454.3345945946 17753.0051162791 25714.4901111111 33806.4526052632 54492.2043913043 50819.7127777779 56836.9660975609 41927.3334482759 103599.421745098 111754.522378378 28620.6266666667 13874.3863913044 11890.7559622641 12213.5355278464 11371.7384545455 11392.4923095703 17753.1287090595 35910.6644117647 93426.7636250001 40127.9954482758 65143.6237313432 35168.8465384615 59642.6531363636 [M+3Na-2H]+ 109.063 120 1 28 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Brunfelsamidine C10133
M176T513 0.0564448390023346 2.21035102638611e-06 0.00216450216450216 5.55279850795331e-05 0.00627572181209666 1 1 1 1.77843744063707 Sc:V_S 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 0.142934437803006 0.000560248191890891 0.00216450216450216 0.00250831606704539 0.00627572181209666 1 1 1 1.34152109326393 Sc:V_S 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 - -
M177T247 89.3948369942777 4.48418247604095e-06 0.00216450216450216 8.84572707563984e-05 0.00627572181209666 1 1 1 2.0974422719068 Sc:V_S 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
M177T310 0.283084984461065 0.0157622809177304 0.0411255411255411 0.0330687253300779 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.11224500734357 Sc:V_S 0.560572162629155 1.73177842982097e-08 down 1683 M177T310 176.985385799421 176.983782502021 176.985790749977 309.92 306.526 312.128 20 20 26435 8532.24355555562 39524.4699999998 62151.7406223842 17462.9429333333 6911.92857142857 12489.7016666666 21114.4488461538 28683.9486666666 26705.2589230769 17398.1042307693 18944.6845714285 28741.62885 25462.660125 66326.6389689128 51419.6999999999 22481.2238461538 71120.6430434782 21921.2746666666 6188.17733333336 24885.5264 28574.5954615384 3924.70246153846 4872.42311314174 56075.0307246617 8171.39973958333 9279.90620930989 105 1 35 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M177T344 0.112340163812976 0.00355099627060558 0.00216450216450216 0.0100745808768122 0.00627572181209666 1 1 1 1.60353479008168 Sc:V_S 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 3.58296350030172 0.00161624915118186 0.00216450216450216 0.0054919772457934 0.00627572181209666 1 1 1 1.11798668487968 Sc:V_S 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 - -
M177T47 0.0229965535101681 0.0150131969336829 0.0151515151515152 0.0317407222350855 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.61954520669458 Sc:V_S 0.227440386081725 0.114001666311072 down 1684 M177T47 176.976210141881 176.975336954803 176.98812026063 47.149 42.658 58.49 22 18 62868 23881.248 1337.09885120392 43798.125 3630.15850507296 7499.9925 1186.8975 23659.0826785714 28241.032 38279.378125 28576.4626086957 37351.6232142857 44026.3093409091 40520.9828571429 27235.8016 138010.206666667 383915.35 3391.70841640896 1300.824 52738.9103913044 6819.6624 866.625665735315 285.33930460612 11440.5255384615 247.867784976959 0 381.229129444469 [M+H]+ 175.976 89 1 40 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M177T513 0.0404419639320816 6.38812861502005e-07 0.00216450216450216 2.58093567446016e-05 0.00627572181209666 1 1 1 1.87954687052964 Sc:V_S 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 0.142797380125964 0.00064714416368499 0.00216450216450216 0.0027849465345697 0.00627572181209666 1 1 1 1.40045788215244 Sc:V_S 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
M178T155 5.17773354968927 0.00829722480469719 0.00865800865800866 0.0197790900301754 0.0193705438234458 0.944444444444444 0.75 1 1.04901450514117 Sc:V_S 0.0935487321936537 0.0529035901000268 up 1728 M178T155 178.104406416195 178.093719074118 178.105038109377 154.617 137.245 179.78 18 17 57818 1112.55400000001 48782.5885476006 70128.2260292455 33234.8558325517 3011.62823529411 35087.0842749856 70839.3272500001 66970.2055555557 58093.8671052631 59756.5648235293 61093.31625 59292.0094117647 51065.6462222223 52196.4959999999 14027.8210693359 11911.6082427979 14402.1847330729 25996.4992675781 20579.0077119715 2211.81418181818 106609.236 64836.0037500001 92818.0339130436 20873.4035151515 222517.665 119998.527894737 [M+NH4]+ 160.071 117 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M178T31 0.266982967350024 0.0016695322463206 0.00216450216450216 0.00563594371352253 0.00627572181209666 1 1 1 1.24009140230332 Sc:V_S 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 - -
M178T326 2.77560962262783 0.000130458859903128 0.00216450216450216 0.000884037357856529 0.00627572181209666 1 1 1 1.08537102260842 Sc:V_S 0.0882123238613658 0.0583369406242602 up 1713 M178T326 177.965937070869 177.964820902181 177.967026524683 326.192 320.462 331.386 20 20 3828 2116.46875000001 2231.67999999999 4068.983 3274.73604000001 4086.00219726562 3083.69292857142 4497.07066666664 3692.37312 4144.2361818182 4092.51440000001 3633.03733333334 3354.604 3621.19991455078 3600.64200000002 2104.30355495877 1407.64834255642 2300.368 1786.88 3119.49734157986 2362.18370225694 8348.44799999998 11018.1247647058 6500.68250000002 9766.76285714287 9339.62400000003 9337.3801764706 47 4 141 TRUE TRUE 0 0 1 0 - - - - - - 1 imidodiphosphate CPD0-2041 0 - -
M178T34_1 0.150874832788069 0.00688568320927106 0.00865800865800866 0.0170587025597184 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.22012872378756 Sc:V_S 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 - -
M178T511 0.149351209299427 0.00266819379198206 0.00216450216450216 0.00807671328844826 0.00627572181209666 1 1 1 1.2139494069733 Sc:V_S 0.403673845631975 0.203087499737605 down 1711 M178T511 177.956904381908 177.948467331495 177.957151641727 510.64 492.35 525.473 19 17 4784 2566.88177777781 40723.7623333334 23136.3692999999 28689.3820626395 39717.7017951734 39444.4397971413 23382.1974999997 41063.7312215169 31949.4933256261 60285.2542307691 31602.6338500977 53167.7958666666 51814.6375063004 16025.8756880327 122345.873371212 27000.0486666665 125689.825452992 124814.061079365 37717.0686609605 23003.9207368421 20707.40685 12149.54015 11871.5636721312 5330.82563157894 5337.36500000001 3869.25849999999 [M+K]+ 138.994 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M179T146 3.05668113267003 0.0184010957385696 0.00865800865800866 0.0376311850058033 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.00814756762606 Sc:V_S 0.277192662210474 0.273555720593272 up 1747 M179T146 179.069893638465 179.060569966845 179.072300278299 145.627 134.547 168.087 17 13 5810 7365.44923076924 37023.7645519626 46563.1903846154 22897.2221624201 23685.7355762828 60402.8296774194 42293.1496 40531.1174163818 36605.5488108108 16389.0290666667 39122.5004722222 34641.627945946 21295.4461363636 36971.101255814 16960.5482861554 10579.8805999756 16580.8241237095 1265.27123076923 10874.4516768022 9721.60000000001 50912.5004166667 20034.7312941176 51621.2107454188 52340.2521611994 55642.4477600098 40699.0218480428 [M+3Na-2H]+ 112.121 [M+2Na-H]+ 134.104 [M+K]+ 140.101 [M+H]+ 178.065 21 2 95 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M179T305 0.282575126127771 0.0129562708545178 0.0151515151515152 0.0282655884918347 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.13268020801752 Sc:V_S 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 0.0615265052617985 6.95727999541649e-06 0.00216450216450216 0.000115859406382594 0.00627572181209666 1 1 1 1.83171795515579 Sc:V_S 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
M179T49 0.065872446389712 0.0032520182319187 0.00432900432900433 0.00945683362668023 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.4934218316694 Sc:V_S 0.26133162413734 0.229713856976849 down 1738 M179T49 178.956478400956 178.955657713608 178.957391517965 49.016 43.718 50.88 21 21 4773 9941.03478260869 1878.84033333333 17478.6480465116 5614.32976 11270.956 1237.36785714286 10366.4448 9268.22481481481 16932.0390882353 18758.6734883721 15101.9613333333 13503.9447272727 18263.6378 11478.162 50796.0310344828 71299.9878431373 3603.75855 8073.29748148148 26764.9714444444 8996.61052631579 2526.19426182338 2203.10037104289 5159.77384615384 1177.72134598442 1393.82559321477 1826.17321825027 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M180T33_2 0.285534090718636 0.000727030810040625 0.00216450216450216 0.00303432773647413 0.00627572181209666 1 1 1 1.17778364074801 Sc:V_S 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 0.0320698710033736 0.000138146079821561 0.00216450216450216 0.000918655803428788 0.00627572181209666 1 1 1 2.06077262783386 Sc:V_S 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 0.035381322908472 0.000879158995895591 0.00216450216450216 0.00347524929890722 0.00627572181209666 1 1 1 1.70954938865863 Sc:V_S 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 0.310523672849783 0.00690172690217736 0.00432900432900433 0.0170792681938327 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.08651186928905 Sc:V_S 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 0.00556424361699939 0.00545752085975088 0.00432900432900433 0.014139284431047 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.97382274135284 Sc:V_S 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 0.0048280018590568 0.00667059843258057 0.00216450216450216 0.0166262933584587 0.00627572181209666 1 1 1 1.75607095478443 Sc:V_S 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 - -
M181T111 4.88751396938405 0.0033192541824451 0.00432900432900433 0.00960581782004027 0.0108613111173931 0.972222222222222 0.846527777777778 1 1.15479151246266 Sc:V_S 0.27767689246827 0.223590744890129 up 1797 M181T111 181.085411360477 181.084906596065 181.089933671507 110.639 102.341 125.118 18 15 6189 65394.5083703704 45708.7726307692 30166.2771523216 35605.8698666667 33492.106290964 30268.1505 30234.9235135135 14730.0202222222 37284.075958252 36310.6486022949 37885.6866411482 41177.8810689655 46852.3591384615 34646.4573773836 8816.64988888889 11904.2867643937 19995.4668698518 7164.758 3333.74625 8137.37505555556 20698.9571666667 56441.3202787359 81069.2822229295 51761.2235128838 120308.199403509 24029.516 130 4 166 TRUE TRUE 1 score{0.9307}adduct{(M+H)+}name{Coniferol}labid{L0362} 1 score{0.8981}adduct{(M+H)+}name{Coniferol}labid{L0362} 1 1 Coniferol HMDB12915 Benzenoids C00590 458-35-5 1549095 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
M181T259 0.317959707001803 0.00100806323526648 0.00216450216450216 0.00385299072075032 0.00627572181209666 1 1 1 1.0230991625691 Sc:V_S 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 0.162884115575375 0.000901004585402565 0.00432900432900433 0.00354166195606083 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.22138714020853 Sc:V_S 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 0.1315006868149 0.000779711516180599 0.00216450216450216 0.00318632891753052 0.00627572181209666 1 1 1 1.33699667641671 Sc:V_S 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 - -
M181T340 0.171042341336405 0.00379666571318395 0.00432900432900433 0.0105951575575371 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.31388049362132 Sc:V_S 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 6.01311784083381 2.47381304786234e-06 0.00216450216450216 6.04306219155091e-05 0.00627572181209666 1 1 1 1.40574021773562 Sc:V_S 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 9.28400849083403 0.000433603075135454 0.00216450216450216 0.00207991487326297 0.00627572181209666 1 1 1 1.50806198427756 Sc:V_S 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 - -
M182T211 0.350623173661048 0.00320055502533473 0.00432900432900433 0.00934954151175521 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.07974911055049 Sc:V_S 0.231380397900724 0.0678567747417028 down 1826 M182T211 182.189709789016 182.188635869977 182.190390390736 210.881 194.333 227.914 23 23 1937 9528.1608 9080.15184999999 8406.37580769231 5912.75 6667.84327272726 5060.58545454546 9022.242 7342.83831578947 8186.1129 7380.09999999999 7755.14740909091 5555.65109210526 5322.6955263158 4109.81688308716 10619.421 6848.04654545455 9871.73621621621 12810.552 7202.32387096775 6135.53073913043 4044.34707142857 4170.54333333333 6292.53222222222 2304.64683211477 4157.28331578948 1209.01856855913 152 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 β-fenchene CPD-12223 1 Dicyclohexylamine C14686
M182T258 0.330923693362168 0.000176271315804116 0.00216450216450216 0.00109189771333456 0.00627572181209666 1 1 1 1.02179055104379 Sc:V_S 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 0.0820187689686283 0.00120799300388919 0.00216450216450216 0.00441864809775212 0.00627572181209666 1 1 1 1.41439503812867 Sc:V_S 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 - -
M182T339 0.0515903148965657 0.000360732615655756 0.00216450216450216 0.00181960803530128 0.00627572181209666 1 1 1 1.74863998205953 Sc:V_S 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 0.0702212364736644 0.00984107568157935 0.00432900432900433 0.0226732366820161 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.38220889295966 Sc:V_S 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 0.143580495035748 0.000114317190600206 0.00216450216450216 0.000802883637925105 0.00627572181209666 1 1 1 1.25591779567096 Sc:V_S 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 5.45099285664316 4.87546470591559e-05 0.00216450216450216 0.000447120425487126 0.00627572181209666 1 1 1 1.22771906284519 Sc:V_S 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
M182T475 0.236118368768798 0.00271413892185733 0.00216450216450216 0.00818628304368306 0.00627572181209666 1 1 1 1.0351905825143 Sc:V_S 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 - -
M183T233 4.79985272742109 0.00500364957196001 0.00216450216450216 0.0131930719931675 0.00627572181209666 1 1 1 1.37678712115003 Sc:V_S 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
M183T32 0.239389822246863 0.000228683488065551 0.00216450216450216 0.001302000856749 0.00627572181209666 1 1 1 1.23996535956358 Sc:V_S 0.222088311428656 0.219487077520232 down 1851 M183T32 183.173172966162 183.170374241969 183.174659847561 31.943 26.39 34.147 21 21 4903 3564.7136 2594.80081578947 5496.2307 3586.07272727273 3340.68 4864.54643608542 2992.56966666667 4443.70375862069 2528.11994444444 4495.60517647059 3167.8593125 4411.834125 2998.16727272727 3124.71511111111 10549.44 10616.6643809524 6517.98105 7461.16433333333 9824.30625 3820.1972826087 3597.22677240874 2564.290625 2502.51992307692 1875.17999649048 2652.15676879883 3467.90028572083 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3,6-dihydronicotine CPD-14076 1 Geosmin C16286
M183T325 0.118116191541898 0.00189090861791991 0.00216450216450216 0.00617645512285324 0.00627572181209666 1 1 1 1.70587830689866 Sc:V_S 0.171884273417826 0.100410982554211 down 1828 M183T325 182.944910291536 182.944150583547 182.945593371253 325.486 319.852 329.326 23 23 37911 19417.725 16611.1585714285 23670.495 20017.4216666667 20534.4117647059 24491.5558461538 48903.5907692306 50331.3347058823 51772.782173913 48900.523076923 46355.2293749999 39339.8985652173 43895.8380000002 27067.95 67778.4481851852 66813.0415000001 73674.8325000001 28476.7265106383 20218.84956 101656.548470588 33737.6287500001 6718.06979999997 2245.70469037224 1408.0129737854 8861.813125 1277.65444766774 47 1 20 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M183T48 0.255262184858684 0.00943332450022613 0.00865800865800866 0.0219401772797544 0.0193705438234458 0.944444444444444 0.75 1 1.01172386174164 Sc:V_S 0.259574596284591 0.257509910111496 down 1829 M183T48 182.982100104928 182.980436039357 182.98354599092 47.501 45.353 49.727 13 13 3926 1856.74817647059 3409.89108445909 4345.69323076923 1005.32384615385 4888.50107828776 4132.72809620907 6385.14061111111 2910.4605 4754.17682142857 3155.046 4013.43157894737 4523.51454545455 5061.33981818182 3341.849 12648.2201388889 31682.4409103394 5225.84106445312 5760.97145652771 5321.32814285714 5528.64584732056 4883.51790788439 2413.88410347386 1137.024 3956.89903004964 7172.76378207737 3900.88193601721 89 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 6-Chlorobenzene-1,2,4-triol;5-Chloro-1,2,4-trihydroxybenzene C06328;C07102
M184T105 0.359768900540646 0.00157630963672977 0.00216450216450216 0.00538583911625454 0.00627572181209666 1 1 1 1.04091779899407 Sc:V_S 0.105466885088545 0.101270002260191 down 1879 M184T105 184.168933007647 184.168427560982 184.170437257178 104.774 98.689 117.331 13 13 1901 6434.47346153846 11342.6674924104 8346.47654545454 9691.11893333333 9258.11309090909 8817.75589655173 7842.181 9181.38533837455 9318.52791204208 10489.9167857143 7851.09896969697 8977.62375 9023.16647897116 9517.3207347973 12929.7805 21265.864974359 7969.97440740741 14593.5782142857 11428.7762175769 8761.758 7101.87850277923 7056.31976846548 6292.64268209768 6975.74999375777 6821.88702697754 6418.40842081706 [M+K]+ 145.208 [M+H]+ 183.164 147 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tecostanine C09989
M184T277_1 0.146866220469053 0.000222409586622106 0.00216450216450216 0.00127845098652596 0.00627572181209666 1 1 1 1.38226695295418 Sc:V_S 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 0.265628324040667 6.09264042677517e-05 0.00216450216450216 0.000519442882506132 0.00627572181209666 1 1 1 1.04211662929071 Sc:V_S 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 - -
M184T315_2 0.282693405638554 0.00408456243498647 0.00865800865800866 0.0112490514284694 0.0193705438234458 0.944444444444444 0.75 1 1.24936378591714 Sc:V_S 0.315097053167687 0.0977858839350495 down 1868 M184T315_2 184.085743537194 184.084790197043 184.093972363951 315.179 313.663 320.076 23 23 8544 13134.5289999999 23075.8933333334 23229.9359090909 38504.3683624268 29487.8749999999 16586.5953063965 15818.7357777777 14482.44125 24509.9999999999 24561.4815714286 24019.4989285715 13366.04 12658.8015384615 26333.585882353 15977.8710000001 22203.7864 15889.6018981934 26027.35275 21458.182 17407.018125 8515.15142857147 27249.7050000001 13787.172368421 4120.40909090908 8034.57900000002 6099.24972222222 [143][M+2]+ 36 12 8 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 2-Amino-9H-pyrido[2,3-b]indole;L-Lysinamide C19186;C01930
M184T32 0.227852736190703 0.000175701008453226 0.00216450216450216 0.00109114114348671 0.00627572181209666 1 1 1 1.30786294232444 Sc:V_S 0.306945593894915 0.101951492361164 down 1873 M184T32 184.132337613658 184.128835102055 184.133476822901 32.2945 30.768 56.579 30 24 12965 17675.624 5167.02828571428 13737.6776486486 6253.175 9286.13548387097 8959.26705882353 17569.4672333333 20322.5776666667 14345.8430769231 16922.1634285714 13793.0666666667 8552.02352941176 9585.4575 8829.75 13630.6846153846 10932.4342758621 25737.12 26722.625625 11653.2788235294 19078.489 9166.54346875 8867.217875 2750.666 7238.82115384615 3167.21878306071 3655.24840952555 [M+H]+ 183.126 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Acetyltropine;Acetylpseudotropine C12452;C12453
M184T360 0.0869065870288611 1.61520305885438e-06 0.00216450216450216 4.51414491032743e-05 0.00627572181209666 1 1 1 1.55003121869292 Sc:V_S 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 8.87400457680726 1.8234697028645e-05 0.00216450216450216 0.000229009423844242 0.00627572181209666 1 1 1 1.19330264156743 Sc:V_S 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
M184T498 0.271445073676211 0.000758012508032172 0.00216450216450216 0.00312371295370986 0.00627572181209666 1 1 1 1.18937189808716 Sc:V_S 0.120385021672966 2.87796235893096e-09 down 1862 M184T498 184.072697014326 184.072410674737 184.073095393862 497.997 491.078 500.52 26 26 219928 1927721.19380555 935178.78074359 1018778.75 539963.673352941 961562.14611111 1153517.89846429 1524104.528625 1599999.42933333 1563674.06121212 1602181.68282353 1518769.18382653 1205015.77710526 1286043.9075 1149482.76811765 2127931.12668889 1096116.63446808 2452690.14438356 1792319.40783784 2832307.66477551 1038414.74 1045083.69803125 1450336.70806452 417748.192195122 760290.276314286 325259.8855 614440.104130434 [145][M]+ [M+Na]+ 161.078 82 25 814 TRUE FALSE 1 score{0.9992}adduct{(M+H)+}name{Phosphorylcholine}labid{L0132} 1 score{0.9973}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
M184T517 0.31406020422347 0.00530152887949242 0.00865800865800866 0.0137959440097814 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.12026573044852 Sc:V_S 0.0853102013009949 0.0455801517056828 down 1865 M184T517 184.072770834296 184.072459255724 184.073416856231 516.917 515.991 520.386 13 13 61176 223876.770904541 179519.932314116 97664.6054077148 100316.999627686 83239.6080000003 209809.228243244 102395.978586207 96192.8474814814 101109.185 104146.107692307 109171.263222656 91896.629304348 106805.855864305 115138.575266667 315841.35422442 114715.358615451 261943.659783257 234263.973632813 290712.792072165 183523.843340474 214802.64 244062.270666667 50895.9200952382 103805.325833333 40308.8782608696 54267.0836791992 151 13 287 TRUE TRUE 1 score{0.9991}adduct{(M+H)+}name{Phosphorylcholine}labid{L0132} 1 score{0.997}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 0.157980720299711 6.39731989773253e-05 0.00216450216450216 0.000538777149266772 0.00627572181209666 1 1 1 1.36624047349708 Sc:V_S 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 0.182433052834204 0.0113167452557608 0.0151515151515152 0.0253575326800039 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.00108496592639 Sc:V_S 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 0.214448495993317 0.000316467223155182 0.00216450216450216 0.00166396262240732 0.00627572181209666 1 1 1 1.25740539524577 Sc:V_S 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 0.0918613461789612 0.00130643074591363 0.00216450216450216 0.00466435052526772 0.00627572181209666 1 1 1 1.83143337056287 Sc:V_S 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 - -
M186T260 0.155205186096686 0.000622256885726782 0.00216450216450216 0.00270657573270062 0.00627572181209666 1 1 1 1.36632080548759 Sc:V_S 0.0974886190070769 0.0768811712063255 down 1923 M186T260 186.133347222579 186.130437532621 186.135559348576 259.5405 252.044 263.529 28 26 18454 10684.7333333334 7082.709 34615.3528571429 17757.6206923077 13474.02912 6302.66002325581 22713.5594482759 22350.9098181818 25825.1023333333 26250.6589090909 25766.6846666667 24354.391125 27890.8998000001 21132.3008333333 58483.716875 55311.4543999999 53471.7031578948 16818.585 17797.515 15080.9996071428 6204.24183673469 7339.15000000004 9240.29333333332 7790.77092857144 7556.56550000003 5726.23666666666 [M+NH4]+ 168.093 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M186T263 0.19718012408165 3.8613347131288e-07 0.00216450216450216 2.0227171986053e-05 0.00627572181209666 1 1 1 1.24991184398729 Sc:V_S 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 0.289228215526365 4.90721179978064e-06 0.00216450216450216 9.41176005383703e-05 0.00627572181209666 1 1 1 1.20899282936736 Sc:V_S 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 6.85074876167772 0.0184646389468949 0.025974025974026 0.0377294906310707 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.09473379414362 Sc:V_S 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 - -
M186T408 0.342281998184946 0.00615867770029995 0.0151515151515152 0.0155782215409696 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.03154287893457 Sc:V_S 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 6.01536861425965 2.23747290938503e-06 0.00216450216450216 5.59701467992335e-05 0.00627572181209666 1 1 1 1.31745516320878 Sc:V_S 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 5.67115244733029 0.00361842999765228 0.00216450216450216 0.0102157927421391 0.00627572181209666 1 1 1 1.46656748613992 Sc:V_S 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 0.215557666276824 0.00158295447746634 0.00432900432900433 0.00540226292933868 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.26982155288005 Sc:V_S 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 - -
M187T278 0.13677048239828 6.41694811857438e-06 0.00216450216450216 0.000110947145632469 0.00627572181209666 1 1 1 1.38811748450557 Sc:V_S 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
M187T397 0.254466594874641 0.00013999519225186 0.00216450216450216 0.000926237183626963 0.00627572181209666 1 1 1 1.12044559678926 Sc:V_S 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 3.33364836700236 6.92367447095602e-05 0.00216450216450216 0.000567654398570641 0.00627572181209666 1 1 1 1.09831737479137 Sc:V_S 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 - -
M187T464 14.7129341658607 0.000132400187349585 0.00216450216450216 0.000893074585581797 0.00627572181209666 1 1 1 1.7590331699881 Sc:V_S 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 3.38971724953172 0.000969012504202394 0.00216450216450216 0.00374464882913972 0.00627572181209666 1 1 1 1.02749845964523 Sc:V_S 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 0.137349639616947 0.0107888320974185 0.0151515151515152 0.0244166119286524 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.10711845766185 Sc:V_S 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 - -
M188T151 0.307194540628248 0.00516149406996711 0.0151515151515152 0.013515297501248 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.03926621977582 Sc:V_S 0.328630632789832 0.0287873233234916 down 1988 M188T151 188.147093260228 188.144693537852 188.148302366969 151.374 142.869 170.315 30 25 6835 20726.8857142857 24124.8654545455 22298.7154090909 22661.3001071429 24882.525 24797.6015238095 39691.3616901409 27247.8080952381 20318.1848275862 27080.56476 24159.0556666667 13242.509 17667.0435555555 33133.6382790698 26476.4950588235 39101.7209180328 6757.90994117646 23387.7098928571 28828.384 23604.847 13108.6944444445 10516.9236666667 25263.2611 20562.3523896316 20731.7064285714 20957.1644444445 101 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M188T212 3.74545960684595 4.56526664569222e-05 0.00216450216450216 0.000428021052259996 0.00627572181209666 1 1 1 1.06859652993724 Sc:V_S 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 0.0592638468275498 0.000203582765507663 0.00216450216450216 0.00120702096524135 0.00627572181209666 1 1 1 1.58637695501037 Sc:V_S 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 0.163087321567987 0.00103570637361657 0.00216450216450216 0.00394326419514573 0.00627572181209666 1 1 1 1.48915259479635 Sc:V_S 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 0.176251774003577 0.00774442297213515 0.00432900432900433 0.018761607255123 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.22081556486722 Sc:V_S 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 - -
M188T316 0.431669523686626 0.0217268545415726 0.0411255411255411 0.043076328641698 0.0710421667665276 0.861111111111111 0.5 1 1.05433768276756 Sc:V_S 0.364668862874563 0.185411131091216 down 1985 M188T316 188.1271104051 188.124377559156 188.128601326531 316.422 302.8 321.427 27 25 15844 14246.2981818181 41278.5223529412 30566.6906666668 22119.9767272726 29425.8444444445 21764.3933333334 11578.7979999999 9702.53066666665 25804.7811428572 30191.3690000001 27879.5655555556 21269.5625 19214.7810476191 27047.9453333334 29743.8501333332 27320.16 28265.9552941175 14414.5849999999 17146.0687499999 48274.0800000001 62871.4911869594 5980.0790625 7031.02724999997 22691.4610526316 7225.06666666668 8281.091 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 3,6-dihydronicotine;Nα-methyl-L-histidine;2-butyl-4-hydroxy-5-methyl-3(2H)-furanone CPD-14076;CPD-15285;CPD-10209 3 8-Amino-7-oxononanoate;(E)-2-Butenyl-4-methyl-threonine;Furfural C01092;C12029;C14280
M188T33 19.9667748203536 0.000162073145278898 0.00216450216450216 0.00103447012434528 0.00627572181209666 1 1 1 1.62131939927563 Sc:V_S 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 0.181242479238076 0.00627755625254735 0.00216450216450216 0.0158346339543444 0.00627572181209666 1 1 1 1.41060237696363 Sc:V_S 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 - -
M188T48 0.0177501976887735 0.00583552494701896 0.0151515151515152 0.0149245740269963 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.76240095000154 Sc:V_S 0.184348712554836 0.0422150845322486 down 1967 M188T48 187.99848700601 187.996892250196 187.999029674789 48.146 42.658 59.111 27 23 224021 165301.32264 2122.38888888889 285937.025 20980.5357142857 60437.6886 1549.26907692308 147023.15716 162434.662833333 213622.00506 198017.959615385 202847.005454545 234648.784 251310.799317073 180360.722745098 867536.901302325 1946710.899 15228.5311764706 16278.1383333333 429070.966666667 42895.9724761905 932.469687671196 1238.52416666667 56048.7909090909 1706.01115036011 5036.04879084996 5016.89055 [152][M]+ 89 11 218 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M189T204 4.95561617862014 3.02658371467016e-05 0.00216450216450216 0.000322023029261331 0.00627572181209666 1 1 1 1.27901473323871 Sc:V_S 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 0.164478295190602 0.0011123583618294 0.00216450216450216 0.00415806078778756 0.00627572181209666 1 1 1 1.48260167698603 Sc:V_S 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
M189T290 0.133851125324674 3.22378619086483e-05 0.00216450216450216 0.000336011119202108 0.00627572181209666 1 1 1 1.4761491139749 Sc:V_S 0.0916491042121439 2.22135626830052e-09 down 2028 M189T290 189.13364769633 189.124863734903 189.134650339817 290.167 280.617 291.632 21 21 28757 22264.4586 16688.175 5599.29533333335 53350.6555555554 30061.9347368422 45268.1906666665 29454.1578947368 28355.9878888889 28421.9846666667 31092.4392222222 32485.0000000001 26259.9391111112 31731.3857391304 33125.7733333334 53846.0347894735 27563.0745000001 119514.8569 41797.91 43680.2748888888 81723.868 9244.73424000002 10582.7047621783 15966.9748908149 10777.0234949449 21818.5921630859 14461.0790506999 66 10 293 TRUE FALSE 1 score{0.949}adduct{(M+H)+}name{L-N.gamma.-Monomethylarginine}labid{n00701} 1 score{0.9413}adduct{(M+H)+}name{L-N.gamma.-Monomethylarginine}labid{n00701} 1 1 L-N.gamma.-Monomethylarginine - - - - - 0 - - 2 Homoarginine;N(omega)-Methyl-L-arginine C01924;C03884
M189T312 0.293055362259337 0.00122939145197277 0.00216450216450216 0.0044707563565864 0.00627572181209666 1 1 1 1.02273535876176 Sc:V_S 0.97377555519729 1.45675930297432e-07 down 2003 M189T312 189.01670511066 189.005780757981 189.017954244803 312.332 306.307 321.616 16 15 4443 8175.43183333332 8230.14307538201 2508.96583333334 6436.31138461539 10905.7878130744 10048.2520967371 32158.785483871 16398.9892777777 6613.99332682292 2451.15909090909 4339.2356262207 7373.80089973001 2914.5347857143 7497.29444444446 6737.28545454547 16097.3773913043 8453.90625 4526.4645 7534.33000000002 6410.50444659065 3153.291 4183.26669692993 1546.04316666668 6211.32642678653 2590.61833333332 6504.57027659697 38 0 0 FALSE FALSE 0 0 1 0 - - - - - - 23 isophthalate;phthalate;terephthalate;L-2-amino-4-oxo-5-chloropentanoate;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 CPD0-1267;PHTHALATE;TEREPHTHALATE;CPD0-1224;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 37 Phthalate;4-Hydroxyphenylglyoxylate;Terephthalate;3-Formylsalicylic;4-Formylsalicylic;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;Calcium C01606;C03590;C06337;C14096;C14100;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;C13058
M189T357 0.252139532334164 0.00861133620082579 0.00432900432900433 0.020379122325505 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.08808982264509 Sc:V_S 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 0.156150691012729 0.0165622246201727 0.025974025974026 0.0344754639894114 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.25227030064459 Sc:V_S 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 0.255189268829165 0.00170171884398128 0.00216450216450216 0.00571631669962512 0.00627572181209666 1 1 1 1.04867235292469 Sc:V_S 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
M189T40_1 0.0791466022203917 0.0137702491663845 0.00865800865800866 0.0296351490846024 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.2316497890628 Sc:V_S 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 0.184521396722722 0.00184644534351968 0.00216450216450216 0.00608093853625004 0.00627572181209666 1 1 1 1.42957553071514 Sc:V_S 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 0.103486306592546 0.000819241117398174 0.00216450216450216 0.00330196017046635 0.00627572181209666 1 1 1 1.5679164619037 Sc:V_S 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 0.0648580121051184 0.000108480104929629 0.00216450216450216 0.000772571426988151 0.00627572181209666 1 1 1 1.84841706747119 Sc:V_S 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 0.19301108825676 0.00145805516816004 0.00216450216450216 0.0050725813420985 0.00627572181209666 1 1 1 1.38798684184331 Sc:V_S 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 0.149711718678684 0.0081823628885843 0.0151515151515152 0.0195528537563182 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.0711101202457 Sc:V_S 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 0.205842201150925 0.000310677214557408 0.00216450216450216 0.00163942190823674 0.00627572181209666 1 1 1 1.14321458150718 Sc:V_S 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
M190T274 0.194060734950805 0.00042414911648219 0.00216450216450216 0.00204709407326811 0.00627572181209666 1 1 1 1.38960624143695 Sc:V_S 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 - -
M190T297 0.198494211100805 0.0177999119198055 0.00865800865800866 0.0365798924036277 0.0193705438234458 0.944444444444444 0.75 1 1.06539341675121 Sc:V_S 0.111660096052538 3.28492841282746e-09 down 2062 M190T297 190.100821692328 190.099829037296 190.103721035442 297.396 295.272 299.815 17 17 14040 12281.4727058823 6288.72030101103 27245.3778947369 6654.1025475396 6017.97569999998 11343.4094992245 8191.6374375 9887.37647058826 10587.6924705882 11281.5875 11010.0405882353 9958.91142105262 11189.5 10697.9852261013 20156.5294117647 54862.9010526316 3837.12021739131 7729.88039016724 12646.032 6283.38896551725 3864.59350585938 3174.08710434858 8322.59999999999 5452.75139303768 2605.17090909091 7954.13418418483 [157][M+1]+ 53 3 97 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M190T298_2 0.179258456844258 0.00107956555705504 0.00216450216450216 0.00405509656686775 0.00627572181209666 1 1 1 1.12379865219374 Sc:V_S 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 0.294968385402138 0.000588208322086434 0.00216450216450216 0.00260866286034334 0.00627572181209666 1 1 1 1.09484510964077 Sc:V_S 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 0.289629097419696 0.000400641631986656 0.00432900432900433 0.00195856285541252 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.01586217430054 Sc:V_S 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 - -
M190T43 0.118531667335508 0.0120455872823199 0.025974025974026 0.0266503518400895 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.21572073329424 Sc:V_S 0.346690152771933 0.140416568142056 down 2038 M190T43 189.944983795656 189.943146412498 189.948334449226 42.801 38.382 49.51 14 13 6371 6569.38525047302 1850.88 13497.1481081081 4294.608 5606.41620435213 4222.23838748932 3058.03914285714 6907.70971428571 6249.42103448276 11512.3643956866 10418.1517987932 7470.42113636364 7275.9 7402.2 6375.48594117647 12332.593 1488.98977713151 1114.62685463645 17272.4401111111 2975.04978652228 334.698709487915 783.407437460763 2129.1047 937.029740905762 2125.06251425492 1468.67110724198 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M190T47 0.0195266626977908 0.00841458895236091 0.0151515151515152 0.0199940020842577 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.67197805187723 Sc:V_S 0.183753103736079 0.0344947805376765 down 2041 M190T47 189.996751935641 189.996140552478 189.997446692725 47.275 42.744 58.546 20 18 108466 70472.3218076923 4429.72027947562 124796.5976 12871.4679716157 23466.9931111111 2901.8173620762 72593.5136585366 76771.8834615385 95477.5302173913 91765.4273809524 94685.9372439024 114412.159588235 117096.114 79784.2352222222 402509.918590909 907161.759818182 14246.3426666667 6058.41133333334 191618.546893617 20475.3306122449 1636.99086290725 1140.13112597995 22198.427826087 994.314500247731 3153.66973260733 4957.58457623995 [152][M+2]+ 89 11 364 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M190T505 0.102067151300171 0.000175963562817964 0.00216450216450216 0.00109114114348671 0.00627572181209666 1 1 1 1.6451380680724 Sc:V_S 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 0.201553400763685 0.000394498108021108 0.00216450216450216 0.00193658215282011 0.00627572181209666 1 1 1 1.3538394365179 Sc:V_S 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 - -
M190T66 0.0335075556846741 0.00428389010912926 0.00432900432900433 0.0116966316797568 0.0108613111173931 0.972222222222222 0.846527777777778 1 1.7264509238742 Sc:V_S 0.438022525580464 0.0100505507570519 down 2058 M190T66 190.085814947275 190.085157729413 190.092537058195 65.8695 52.812 81.701 22 17 24869 8380.49553985596 19582.6564285714 13344.9775012788 22506.8230769231 71294.2736470589 15827.7137562145 49860.0265909091 19932.3922666667 26749.9918708801 40209.9000689655 53424.0391621622 25940.1821 28894.8105 67629.384968254 102313.02552381 5732.36129032258 8746.11144021841 230091.501818182 33400.8352 190459.54312 541.132800000002 14557.8517068975 10633.5223900124 8852.43534851074 5267.46271428571 12360.7564952638 [M+K]+ 151.12 48 5 150 TRUE FALSE 2 score{0.9671}adduct{(M+H-2H2O)+}name{6-Benzylaminopurine}labid{n00930};score{0.8701}adduct{(M+H)+}name{1H-Indole-3-propanoic acid}labid{n00704} 1 score{0.8479}adduct{(M+H)+}name{1H-Indole-3-propanoic acid}labid{n00704} 1 2 6-Benzylaminopurine;1H-Indole-3-propanoic acid HMDB39238;- Organoheterocyclic compounds;- C11263;- 1214-39-7;- 62389;- 0 - - 0 - -
M191T278 0.145436520502946 0.0013087823025021 0.00216450216450216 0.00467132772632581 0.00627572181209666 1 1 1 1.39384861161981 Sc:V_S 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 - -
M191T326 0.326988571779975 0.000591007002388558 0.00216450216450216 0.00261515593793085 0.00627572181209666 1 1 1 1.02517340715356 Sc:V_S 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 - -
M191T40_1 0.0924276913667229 0.0134679543885116 0.0151515151515152 0.0291285393204067 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.11248340753921 Sc:V_S 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
M191T480 8.21102360633601 3.69377214301114e-05 0.00216450216450216 0.000368343334057523 0.00627572181209666 1 1 1 1.57008208856176 Sc:V_S 0.625403338799685 2.87162589379691e-07 up 2080 M191T480 191.065823818765 191.064836615222 191.066553580828 479.6215 463.294 505.975 26 20 4441 7445.62799999998 6965.87829589844 8106.95199999999 15682.0233962264 9734.97595833335 11464.1159259259 20909.6245333333 40531.3103773585 45928.2019 20478.0015263158 10731.1345454546 67596.8564050633 28389.5352631578 12975.3906666667 12452.7889393939 5714.3185043335 6458.98879241943 7436.78761904762 7231.43766341671 9361.2347869873 39550.7626530613 38886.1171212121 33981.1690666667 19628.8811250001 16591.779047619 32903.5581 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 N-Carbamyl-L-glutamate;L-alpha-Amino-gamma-oxalylaminobutyric;MTIC C05829;C08266;C16250
M191T506 0.256743582477637 0.00489480541446306 0.00216450216450216 0.0129944116686676 0.00627572181209666 1 1 1 1.28537478160716 Sc:V_S 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 4.47424453814715 0.000133948101429978 0.00216450216450216 0.000900208685109606 0.00627572181209666 1 1 1 1.00965013758906 Sc:V_S 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 0.201023585067571 0.00244132229674136 0.00216450216450216 0.00752954518436206 0.00627572181209666 1 1 1 1.3970154436964 Sc:V_S 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 - -
M192T277 0.111944670535202 4.19764761703515e-05 0.00216450216450216 0.000405113578659193 0.00627572181209666 1 1 1 1.45784176664748 Sc:V_S 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 0.13062677361972 0.00274017067127883 0.00216450216450216 0.00824365060957657 0.00627572181209666 1 1 1 1.47187725206494 Sc:V_S 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 - -
M192T318 0.292443754408302 0.000231043179657422 0.00216450216450216 0.00131120103854257 0.00627572181209666 1 1 1 1.05060325910694 Sc:V_S 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 0.0656193269528507 0.00972969301998515 0.00216450216450216 0.022473870498225 0.00627572181209666 1 1 1 1.14389315669415 Sc:V_S 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 - -
M192T478 3.28326846688382 0.000221313428563948 0.00216450216450216 0.00127759823671852 0.00627572181209666 1 1 1 1.04414599411819 Sc:V_S 0.258540980962405 0.244045771365126 up 2100 M192T478 192.013313390114 192.01175845567 192.016167050208 478.398 463.294 486.066 22 20 2722 5014.29133333335 3750.51984772859 4192.14656720843 13733.5273809524 14606.9930416667 7548.62437499999 17367.885 14828.3683333333 22552.74 25132.4861944444 14813.9165454545 13128.5016923077 20200.9083 12943.2128125 7300.02114285715 3274.77208291331 3797.73150634766 5914.55750000002 6389.44350000001 8005.42044383082 25197.876 47005.3220547946 25599.2526341463 22032.9913461539 16038.0910344828 18332.9175 [M+Na]+ 169.023 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M193T277_1 0.138833314752537 1.76381537885984e-05 0.00216450216450216 0.000223380375915942 0.00627572181209666 1 1 1 1.38193212997753 Sc:V_S 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 0.165925622657048 5.92079709448736e-05 0.00216450216450216 0.000508479265448414 0.00627572181209666 1 1 1 1.30481598565683 Sc:V_S 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 - -
M193T282 0.201920598195567 0.00573779975519241 0.00432900432900433 0.0147419824566864 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.14741666530142 Sc:V_S 0.204937709078014 0.204930252894634 down 2148 M193T282 193.117687766695 193.117014737078 193.1210881251 282.11 280.866 289.426 23 22 21872 28800.8605000001 9810.27771428574 36740.4091578948 11740.6813333333 17723.7585 5794.75076923078 19745.0014666667 16810.8242307693 28906.7174117647 22874.2934374999 23945.67 22634.8825 15919.3082352941 24121.9439999999 51611.0377333332 111424.003263158 17626.0373668671 13703.5441666667 43448.7110294118 25192.5270588235 14528.1633480319 12515.3590152138 8426.60857142855 21666.8422241211 9748.63347058824 9150.81118181818 [M+NH4]+ 175.083 126 2 326 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Calystegin C10851
M193T318_1 0.211358593217162 0.000706739899799053 0.00216450216450216 0.00297711967106323 0.00627572181209666 1 1 1 1.22106189350191 Sc:V_S 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_3 0.305884063992678 0.0145280861971736 0.0151515151515152 0.0309437836229923 0.0307768423697933 0.916666666666667 0.679861111111111 1 1.07489038354197 Sc:V_S 0.208432464430326 0.204149880464038 down 2130 M193T326_3 192.984552176859 192.978227171456 192.985841930775 325.568 318.446 330.005 32 26 12645 22051.1076923077 8988.84999999997 9257.33821428571 6275.8990666667 8915.61883333331 8784.4222222222 9054.8109375 6193.299875 11189.4095238096 8429.72147368419 7287.91400000001 8455.52111111112 7029.26571428572 10353.5637272728 8219.61458333333 11484.5414285714 45053.4419999999 17284.2352941176 15419.3466923077 11941.4136363637 2731.76966666668 3555.9418 15227.2745 2559.40000000003 13421.2000000001 10316.222 [162][M+1]+ 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M193T349 139.183800206551 0.000268931499590915 0.00216450216450216 0.00146720540171248 0.00627572181209666 1 1 1 2.05826039184737 Sc:V_S 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 3.88749857337211 0.00356014692639881 0.00216450216450216 0.0100958261380538 0.00627572181209666 1 1 1 1.00298358752374 Sc:V_S 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 - -
M194T217 0.356438153647194 0.00104685489538507 0.00216450216450216 0.00396261204283397 0.00627572181209666 1 1 1 1.12965171248935 Sc:V_S 0.197251751790377 0.0638651260080284 down 2179 M194T217 194.164423114028 194.163294848143 194.164957220779 216.6355 213.214 234.201 28 25 2671 9115.68666666666 13621.6647 9593.76630434782 9967.29142857143 9606.50800000001 9182.68390909091 8573.36936842104 9012.15 9677.81425 13305.2952380952 10774.2978 7557.48095238096 7930.08376470588 9789.36559090908 13394.71595 10045.7757826087 10810.4090909091 10460.475 8619.50595238095 12442.2645789474 7108.49166666666 5397.50719999999 9588.42529411765 7274.77922222223 6159.22 3403.52168927874 [M+H]+ 193.163 154 3 30 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M194T277 0.13619724682218 0.000802937791271325 0.00216450216450216 0.00325971671684288 0.00627572181209666 1 1 1 1.4342269842065 Sc:V_S 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 - -
M194T328 0.229039775001612 0.00536525328876691 0.00432900432900433 0.013943254402306 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.24261620794982 Sc:V_S 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 0.112916588427474 0.00321846214538071 0.00432900432900433 0.00938478656826414 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.33190463425921 Sc:V_S 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 - -
M194T373 0.223259468112451 0.000140314587986913 0.00216450216450216 0.000927779665316898 0.00627572181209666 1 1 1 1.22479194890874 Sc:V_S 0.261341498959723 1.7552083393727e-08 down 2163 M194T373 194.065367933182 194.063690039993 194.068725524754 372.867 362.686 374.023 13 13 2734 9448.97298177083 10682.2256469727 986.873333333337 9347.05482737223 5204.00507142858 1874.2848 4873.36589999997 6758.44800000003 5690.42271428569 5430.18666666664 4542.40799999999 3452.01999999997 6253.68000000001 8023.92152150472 10810.3314971924 8410.82396850586 7775.42717391304 6051.79764705882 10212.171308245 9322.274 4360.14498901367 6194.96265352689 5300.65049743652 1846.69788067157 3271.86358133952 5506.82417297363 [M+2Na-H]+ 149.099 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M194T501 0.291134292508759 0.000293446067179793 0.00216450216450216 0.00157177467509468 0.00627572181209666 1 1 1 1.15997725824821 Sc:V_S 0.248253245976158 0.0700993894430355 down 2175 M194T501 194.117052955315 194.116628448695 194.117496008923 500.915 488.071 514.118 19 16 5231 54254.5305365854 28284.5054545455 46079.5977844238 40505.3887931035 67970.0894117646 27226.8378095238 19091.941 29847.447193287 29356.2671785715 30308.3412222222 35502.0724827586 20728.9076 22422.2358374023 36487.4993591309 42901.0365053374 44755.1255061709 39623.8821784125 42275.4925493513 39963.5988461539 79175.5275409837 18795.23175 16165.0177725333 31285.4055219378 19286.06875 58345.9335849056 27393.14125 58 8 207 TRUE TRUE 0 0 1 0 - - - - - - 1 cinnamyl acetate CPD-15316 13 3,4-Methylenedioxymethamphetamine;Butamben;Heliamine;(-)-Salsoline;Isoprocarb;2,3,5-Trimethacarb;Ethyl;Lachnophyllum;Prenylbenzoquinone;Cinnamyl;cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene;cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene;5,6,7,8-Tetrahydro-2-naphthoic C07577;C07875;C09460;C09640;C18418;C18957;C06359;C08453;C10389;C12299;C14083;C14102;C14111
M195T245 14.8464444537927 0.00450011910104502 0.00216450216450216 0.0121711295769465 0.00627572181209666 1 1 1 1.47306947464432 Sc:V_S 0.100857333711431 0.0338758903701882 up 2196 M195T245 195.100913586229 195.100294150463 195.101645525107 244.773 241.414 251.13 25 25 101889 67299.414631579 74134.7537727273 29494.5466666667 18954.3422222222 14320.6225333333 37007.412 100873.29195 130394.966735849 126262.1104 138977.184 124279.026666667 112876.256571429 118735.974761905 119605.718095238 10860.267 7533.65208333334 20396.9590666667 8310.23928070176 4827.01156234741 12027.45 549470.697142857 437123.20247619 30229.0935283019 241902.9844 30915.3718695652 149638.503225806 62 17 420 TRUE FALSE 0 0 1 0 - - - - - - 1 coniferyl alcohol 9-methyl ester CPD-17703 2 Zingerone;Isobutylparaben C17497;C20342
M195T274 0.189685827820301 0.0120038196973631 0.00865800865800866 0.0265729444891543 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.11699366953756 Sc:V_S 0.552217111105688 0.0479142193737837 down 2191 M195T274 195.066404641051 195.06328671678 195.067350285595 274.1745 260.451 275.759 18 16 12645 13317.3945 3457.18505859375 14462.5749 2585.42123647837 4497.29472 9266.1525 4319.35 3726.40762736003 3247.82887499998 4604.32153846156 4589.77066666665 7479.87963636363 10160.7472222223 12457.7056111111 16447.7118888889 48033.8893125 3656.60284189077 11873.638 15438.254 4671.40362079327 3083.99361746652 4670.67053222656 10845.1783333333 4910.05096435547 3792.2801188151 7330.21505882353 15 9 420 TRUE TRUE 0 0 1 0 - - - - - - 3 ferulate;6-hydroxymellein;5-hydroxy-coniferaldehyde FERULIC-ACID;6-HYDROXYMELLEIN;5-HYDROXY-CONIFERALDEHYDE 9 Scytalone;Ferulate;6-Hydroxymellein;2,4,8-Trihydroxy-1-tetralone;Isoferulic;Methyl;Dimethyl;5-Hydroxyconiferaldehyde;Kakuol C00779;C01494;C02379;C09974;C10470;C10477;C11233;C12204;C16982
M195T325 0.134805910420636 1.80462312064574e-06 0.00216450216450216 4.89998938324064e-05 0.00627572181209666 1 1 1 1.50218715012758 Sc:V_S 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 0.237272337364947 8.700059236599e-06 0.00216450216450216 0.000135322277182622 0.00627572181209666 1 1 1 1.22519788231914 Sc:V_S 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
M195T338 0.275287834492676 0.00486179268313534 0.0151515151515152 0.0129321485465209 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.3133825602135 Sc:V_S 0.0876495556728075 0.0387797703762035 down 2181 M195T338 194.944650661842 194.943527245029 194.945176164798 337.965 333.806 341.193 21 21 5082 16807.4610946655 10102.11405 11591.8875 32650.7428571428 22094.8024 19023.798 14412.5556363636 12430.1394285714 10667.908 12505.4473478261 11503.04825 11243.8477272728 10791.8905263158 11587.9335 17068.6847142857 16600.5 18217.9238095237 27645 19625.4803529411 37308.6766829268 3040.35300292969 3419.56497855808 6782.49871875001 33122.0213714286 4307.17315118963 3489.49810209728 136 1 16 TRUE FALSE 0 0 1 0 - - - - - - 1 2-phosphoglycolate CPD-67 1 2-Phosphoglycolate C00988
M195T34 0.278946128089028 0.000119737822240414 0.00216450216450216 0.000831144840619775 0.00627572181209666 1 1 1 1.1601877071934 Sc:V_S 0.272096114164253 0.00577950692569283 down 2203 M195T34 195.17310123923 195.170837186058 195.176797420027 34.192 29.574 41.935 13 13 1709 2830.26841664314 4694.15186251127 1520.40785714286 2824.382 2915.84769230769 3863.57106382979 3954.83858823529 3386.34817078534 2724.9096 2225.74947368421 1938.03733333333 1685.63714285714 2448.20690727234 3066.36602168613 5709.1347368421 3839.79606303047 4911.5 3185.01514285714 2768.756 4751.27644056432 3679.37473773956 1647.52324461937 2504.04766307158 2747.63585034539 1608.58871126175 1412.70045454545 [M+NH4]+ 177.143 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M195T480 5.59410297655432 6.57182171707093e-05 0.00216450216450216 0.000549146467147142 0.00627572181209666 1 1 1 1.38407464343432 Sc:V_S 0.239663656100613 0.114800141151733 up 2188 M195T480 195.030767776847 195.02945789658 195.031925612856 480.08 474.763 501.791 29 25 4933 16255.849 6250.44225000001 7652.92666666667 24908.6890769231 17436.6428 18086.1644375 52893.7320888889 35219.8788333334 31813.4502857143 42318.4577586207 30095.3134545455 41943.6264761904 48594.6342857143 24468.9915555555 17664.5167150497 3656.68888888887 6279.59531818182 9613.38761904764 8465.17000000001 11456.1854074074 99230.6429315068 96251.4401818182 29577.899 50314.4092941177 48178.4869565217 37367.7657692307 120 2 45 TRUE TRUE 0 0 1 0 - - - - - - 5 β-2-thienyl-D,L-Alanine;(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylate;(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylate;2,2'-dipyridyl;indole-3-acetonitrile CPD0-1558;CPD-9518;CPD-9521;CPD-8819;INDOLEYL-CPD 1 3-Indoleacetonitrile C02938
M196T148 0.235410735537079 0.00892152416011098 0.00865800865800866 0.020978071910085 0.0193705438234458 0.944444444444444 0.75 1 1.12725244588693 Sc:V_S 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
M196T302 0.188422294968234 0.0084233878176289 0.00216450216450216 0.0200108649367272 0.00627572181209666 1 1 1 1.20289267810035 Sc:V_S 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 - -
M196T422 0.19887987552459 3.95114686569763e-06 0.00216450216450216 8.17096285625822e-05 0.00627572181209666 1 1 1 1.34231698184577 Sc:V_S 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 0.249216242698315 1.05457205645911e-05 0.00216450216450216 0.000154596055708101 0.00627572181209666 1 1 1 1.19257923394045 Sc:V_S 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 - -
M196T458 0.257075097340282 9.16263763401886e-06 0.00216450216450216 0.000140817164265568 0.00627572181209666 1 1 1 1.2571515728233 Sc:V_S 0.181030451910186 6.8259497222927e-08 down 2213 M196T458 196.042047682921 196.040851717837 196.042685031131 458.408 453.212 460.217 18 18 10029 12870.5825833333 19450.4933333333 21429.2795454545 16654.6477272727 18732.11045 11318.6168181818 13974.6063888888 15733.4932941176 16134.0204705882 15578.8916666666 20731.7042882583 21447.0614085478 13570.8635625 16433.65 32647.7790952381 18896.9159999999 30879.3784736842 25933.8471428571 13063.36065 40481.4698 8033.6535243988 8959.92810776654 9257.49421961167 5306.89613611558 9816.62536621094 12039.2540785846 [M+3Na-2H]+ 129.095 80 4 130 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M197T166 4.80475706664161 0.000510146578287831 0.00216450216450216 0.00234777095335196 0.00627572181209666 1 1 1 1.25070035189205 Sc:V_S 0.375984346015954 0.269474601685635 up 2239 M197T166 197.080323960003 197.078815525407 197.080915659892 166.46 156.088 174.072 31 23 15720 37470.8191666667 12064.73295 40620.5762380953 25619.4290909091 17782.478 18356.4003636364 82402.6682352941 36635.5666956522 74879.0023913044 86041.1975744681 45350.1533333334 32342.6369375 39434.2307692308 66607.6495 8966.54914855957 8454.84456521739 6864.80551757812 7546.19062500001 5579.27529708199 8249.022 36607.977 102770.386714286 91980.8608387097 47369.5674 46357.9409523809 124239.571921569 27 7 97 TRUE FALSE 0 0 1 0 - - - - - - 4 5-hydroxy-coniferyl-alcohol;phlorisobutyrophenone;γ-methylphosphinothricin;D,L-α-methylphosphinothricin 5-HYDROXY-CONIFERYL-ALCOHOL;CPD-7104;CPD0-1249;CPD0-1248 9 2,3-Dihydroxy-p-cumate;Phlorisobutyrophenone;Acetosyringone;2',6'-Dimethoxy-4'-hydroxyacetophenone;Xanthoxylin;5-Hydroxyconiferyl;Cantharidin;Paeonilactone;Echinorine C06580;C07351;C10664;C10684;C10726;C12205;C16778;C17455;C10665
M197T209 7.21992061302243 8.31051196654059e-06 0.00216450216450216 0.000130461021817907 0.00627572181209666 1 1 1 1.43133427253388 Sc:V_S 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 0.146078907212389 0.000205100716271382 0.00216450216450216 0.00121077279037879 0.00627572181209666 1 1 1 1.44498374423691 Sc:V_S 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 4.8238878448497 5.48645373172203e-06 0.00216450216450216 0.000101741697987154 0.00627572181209666 1 1 1 1.15000272109807 Sc:V_S 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 0.109142467148689 0.000359051910860632 0.00216450216450216 0.00181486385038196 0.00627572181209666 1 1 1 1.2878643871107 Sc:V_S 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 - -
M197T336 0.228727574270393 0.000183607147589924 0.00216450216450216 0.0011237216211425 0.00627572181209666 1 1 1 1.31496345510309 Sc:V_S 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 - -
M197T366 0.130310127824904 0.00137017487214877 0.00216450216450216 0.00484048857327315 0.00627572181209666 1 1 1 1.51904834528034 Sc:V_S 0.108118876216693 0.0415546683886944 down 2242 M197T366 197.088853630195 197.088162673868 197.09528910423 365.698 362.851 382.117 26 25 36559 11865.1995 40078.8953333333 36338.9578571429 67879.942 45732.6500000002 36537.373925926 53058.1265294116 54602.691 53800.8437647059 51544.4666666667 45706.75 46592.7105882354 43889.2575000001 37716.4305882352 72609.4957999999 62362.5882352944 58355.1623684209 74631.4147058821 159402.61631579 50948.682352941 18034.4623076922 20380.7066666667 15263.495 1660.97207821117 16768.3745454546 13956.1125 [M+Na]+ 174.1 3 12 32 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 N-Acetylornithine;N5-Ethyl-L-glutamine C00437;C01047
M197T389 0.158509670861174 0.000204544729473925 0.00216450216450216 0.00120906605551781 0.00627572181209666 1 1 1 1.44774167468786 Sc:V_S 0.150456057769673 0.0474951519671569 down 2236 M197T389 197.06446264175 197.053445594368 197.06577655442 388.933 385.932 414.735 29 26 16825 21896.1866666667 14512.9979583333 18460.16 10945.20985 18898.87 10604.47725 22213.3881052632 18215.2740000001 14577.0188125 17115.1554 15194.642 16295.8250000001 15002.796875 13029.903 26632.7198666667 22110.791846154 33640.4781818182 32092.1901176471 7658.51076923074 58468.0976470588 5897.59499999998 7453.00533333332 8584.17666666665 4289.52727272725 4979.75071428572 3670.327375 [M+H]+ 196.058 128 0 0 FALSE 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 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
M197T40 5.35185143075671 0.00168048234416431 0.00216450216450216 0.00566267457054976 0.00627572181209666 1 1 1 1.39425305709301 Sc:V_S 0.0699502699512852 0.0063328413256186 up 2238 M197T40 197.080093751251 197.07460581406 197.081319785104 40.122 28.236 66.972 29 26 17499 11029.5638095238 8214.40008 15791.7831176471 6252.30236363637 9196.47025 8140.6 28118.7363157895 28636.5121578947 31067.55 32778.165 33012.5929411765 31095.7078947368 30835.3736842105 30361.1884210526 2160.77727272727 1897.98888888889 11380.9097073171 9149.1972 2248.77258974359 10311.1952380952 74307.1540588235 51738.7671578947 42435.4491 50564.46 24109.94 39875.6736 10 1 89 TRUE TRUE 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
M197T419 0.181435315128991 0.00414296854329925 0.00865800865800866 0.0113832393464757 0.0193705438234458 0.944444444444444 0.75 1 1.10634613048561 Sc:V_S 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 - -
M198T261 0.302455604362778 0.000129594054808606 0.00216450216450216 0.000880715203690625 0.00627572181209666 1 1 1 1.05352871939105 Sc:V_S 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 15.6060243753276 0.00238265949139057 0.00432900432900433 0.00738542779864986 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.36867809675579 Sc:V_S 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
M198T509 6.83751218070318 0.00185281490507189 0.00216450216450216 0.00609500415191107 0.00627572181209666 1 1 1 1.49359187543309 Sc:V_S 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 - -
M199T254 0.213715701065191 0.00333698397014101 0.00216450216450216 0.00963717036034091 0.00627572181209666 1 1 1 1.1865440660584 Sc:V_S 0.0827590154990928 0.0728372537312429 down 2290 M199T254 199.103640212073 199.099790647384 199.104483936228 253.722 250.768 264.603 25 24 57046 89078.004368421 76848.6537391305 145404.293181818 74889.8255609756 61831.1936842105 30114.9810000001 77284.2083000001 75861.6871428572 75007.633894737 67128.8288108108 84071.0493333333 64539.6337894736 70371.9608500002 72246.9825 101018.45635 256358.1828 66309.996 53853.4615500001 156543.057052631 52572.0921052631 53275.7572653062 30890.2214130602 40029.3285000001 27341.6095099198 37565.3044285714 31604.184 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M199T278 0.22387784478359 0.0111776303418064 0.00216450216450216 0.0250988658882454 0.00627572181209666 1 1 1 1.12324134289745 Sc:V_S 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 0.216788984978129 0.0111306599378668 0.0151515151515152 0.0250216384109943 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.20910314001768 Sc:V_S 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 - -
M199T431 0.151288122799899 4.53701700878217e-05 0.00216450216450216 0.00042668434189724 0.00627572181209666 1 1 1 1.4837348582482 Sc:V_S 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 42.444289317092 2.55289972331595e-08 0.00216450216450216 4.20025211202791e-06 0.00627572181209666 1 1 1 1.89087439421239 Sc:V_S 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
M199T512 0.318105926222133 0.00280020334964322 0.00216450216450216 0.00838752322993047 0.00627572181209666 1 1 1 1.02334252540145 Sc:V_S 0.25759770982565 0.237112897151163 down 2286 M199T512 199.076499622429 199.07193885962 199.08383695926 512.4335 504.777 526.477 20 19 3417 5340.77100000005 4427.51299999999 3268.18100000002 6100.37010000002 6747.0080625 7999.13899999999 7752.29355555559 8672.089 11906.692826087 10620.5059545454 6489.06916666664 9838.0389318182 5326.98307692305 7626.25249999997 3430.29221052633 5342.8993733724 9592.81747619047 4133.75666666664 5197.3948764801 4442.33237037035 2940.02599143982 2678.10865885417 2109.56004231771 586.668181818182 2273.98150634766 2858.0325156764 [M+H]+ 198.073 6 5 56 TRUE TRUE 1 score{0.984}adduct{(M+H-H2O)+}name{O-Desmethylnaproxen}labid{n00876} 0 1 1 O-Desmethylnaproxen HMDB13989 - - - 162920 0 - - 0 - -
M200T179 0.308990929931997 0.00175997673499234 0.00216450216450216 0.00586675545032744 0.00627572181209666 1 1 1 1.05087215390599 Sc:V_S 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 - -
M200T278 0.139662953992878 0.00111617768103317 0.00216450216450216 0.00416677760996925 0.00627572181209666 1 1 1 1.41005393806459 Sc:V_S 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 - -
M200T305 0.069188227145041 0.000969407094605514 0.00432900432900433 0.00374464882913972 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.61501305976216 Sc:V_S 0.556838016997135 0.0707054040724174 down 2301 M200T305 199.547009549888 199.546160765859 199.547971301225 305.1175 303.584 308.187 18 18 43933 26398.7870454545 7340.18677062988 20691.8747391304 8258.44950000001 17853.7931999999 6151.67600000004 112934.690481482 105671.010375 56825.2653913043 37099.7167894736 33042.3745454546 74452.8230333331 76049.8322499999 9205.87733333335 183061.333 237434.193043478 48370.1857142858 20090.9983038651 146615.949 29540.2716521739 4395.54719696045 1125.24399719238 2108.68911743164 2412.79479675293 1622.73779006231 5167.756640625 [M+H]+ 198.536 50 6 438 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M200T359 0.262381309793502 1.39745028002433e-05 0.00216450216450216 0.000186398554373572 0.00627572181209666 1 1 1 1.00708355723487 Sc:V_S 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
M201T278_1 0.152832598555551 0.00170360067765282 0.00216450216450216 0.00572100347533967 0.00627572181209666 1 1 1 1.36453252851106 Sc:V_S 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 0.166490696054724 0.000969525477239203 0.00216450216450216 0.00374464882913972 0.00627572181209666 1 1 1 1.30778731905862 Sc:V_S 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
M201T357 0.138627053254008 0.00180807973705242 0.00216450216450216 0.00598299844315374 0.00627572181209666 1 1 1 1.49902722748222 Sc:V_S 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 30.4941330934246 9.82472960817224e-08 0.00216450216450216 8.0607195508817e-06 0.00627572181209666 1 1 1 1.93357072453475 Sc:V_S 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 0.346341694474016 0.0106507505415803 0.00216450216450216 0.0241645839670705 0.00627572181209666 1 1 1 1.04407965695697 Sc:V_S 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
M202T240 0.283426697811538 6.74542277328187e-06 0.00216450216450216 0.000114190381503339 0.00627572181209666 1 1 1 1.20910345146164 Sc:V_S 0.0688702237512204 0.0669114950684284 down 2365 M202T240 202.143135374467 202.142123445392 202.143960054947 240.304 236.223 245.36 26 26 17860 93441.7733333334 37168.5930416667 49996.3291666667 28125.18704 36993.672 59607.275 51626.37725 46028.1794347827 45862.7147916666 45388.726 44651.6614090909 43338.5357391304 50697.15075 39765.575347826 67678.5413043478 59804.4109565217 68507.4576363637 112330.456318182 47675.3318571428 69555.6289583333 29955.6933333333 32046.0794347826 18847.3571470588 24346.2530571429 30868.2428571429 32281.7894259259 [M+NH4]+ 184.104 65 8 84 TRUE FALSE 1 score{0.9227}adduct{M+}name{NG,NG-dimethyl-L-arginine(ADMA)}labid{S0113} 0 1 1 NG,NG-dimethyl-L-arginine(ADMA) HMDB01539 Organic acids and derivatives C03626 30315-93-6 123831 1 difluoromethylornithine DIFLUOROMETHYLORNITHINE 0 - -
M202T278_1 0.286608342141839 0.0123897416318922 0.00432900432900433 0.0272936466865574 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.09284734036463 Sc:V_S 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 0.184252987842547 0.00556297080085563 0.00216450216450216 0.0143776319423301 0.00627572181209666 1 1 1 1.28436769281208 Sc:V_S 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
M202T374 6.61008550580474 4.50629846596267e-06 0.00216450216450216 8.87446416487825e-05 0.00627572181209666 1 1 1 1.36085984977415 Sc:V_S 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
M203T261 0.406840611399492 3.9738106365164e-07 0.00216450216450216 2.03176075255396e-05 0.00627572181209666 1 1 1 1.04445260050945 Sc:V_S 0.111742575033124 0.109091103032201 down 2380 M203T261 203.051852584156 203.051395597978 203.053044705203 260.933 241.414 263.529 39 26 405151 2754665.35545454 3656608.99536 2223401.43857143 3424587.257875 3348051.12124999 3419974.60154166 3291419.18599999 3420102.35448 4060064.68189189 2972219.1912 2876908.73613043 3275309.36523077 3341651.86984615 2976890.2392 3567618.19624 4153328.71175675 3373898.70972 3795354.7888 3716999.13600001 4646498.21781818 2784917.744 2182556.628 2264297.2656 1940852.9354 2084483.03359091 2035415.88743478 [184][M]+ [M+Na]+ 180.063 42 21 94 TRUE FALSE 1 score{0.8116}adduct{(M+Na)+}name{D-Mannose}labid{S0138} 0 1 1 D-Mannose HMDB00169 Organooxygen compounds C00159 3458-28-4 18950 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
M203T278_1 0.182089254742805 0.003194893132961 0.00216450216450216 0.00933922390955307 0.00627572181209666 1 1 1 1.44719691406712 Sc:V_S 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 0.132351681064416 0.000119132700389118 0.00216450216450216 0.000829273628463508 0.00627572181209666 1 1 1 1.43709357704098 Sc:V_S 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
M203T31 0.247083986205972 9.70779819227347e-07 0.00216450216450216 3.23012542356061e-05 0.00627572181209666 1 1 1 1.27873447040493 Sc:V_S 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
M203T316 0.286223106523476 0.00124866882280655 0.00216450216450216 0.00451988896235732 0.00627572181209666 1 1 1 1.19900276923615 Sc:V_S 0.34947252190494 2.38634011433615e-08 down 2379 M203T316 203.051869741392 203.051410013726 203.052639538786 315.996 306.691 320.196 37 26 313189 2017146.16444445 2230789.15555556 2245312.325 1928154.88016666 3994706.05128205 3517107.49855264 4091607.91196296 3892167.714 3547332.38999999 1969570.02447368 1699101.66666667 1846248.02631579 2033440.0228421 3315566.1 2219754.45631579 3233112.28890909 4083632.76557778 3960026.14241379 3682519.3136842 3920931.1815 2046002.70315789 3384475.38886364 883203.366315793 2828677.53384616 1099806.3485 1212311.625 [183][M]+ 36 25 163 TRUE FALSE 6 score{1}adduct{(2M+Na)+}name{Acetic acid, methoxy-}labid{n00042};score{0.9014}adduct{(M+Na)+}name{D-Allose}labid{S0353};score{0.8824}adduct{(M+Na)+}name{D-Tagatose}labid{S0280};score{0.8603}adduct{(M+Na)+}name{D-Mannose}labid{S0138};score{0.8379}adduct{(M+Na)+}name{L-Sorbose}labid{S0376};score{0.8368}adduct{(M+Na)+}name{D-Fructose}labid{S0236} 0 1 6 Acetic acid, methoxy-;D-Allose;D-Tagatose;D-Mannose;L-Sorbose;D-Fructose -;HMDB01151;HMDB03418;HMDB00169;HMDB01266;HMDB00660 -;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds -;C01487;C00795;C00159;C08356;C02336 -;6038-51-3;87-81-0;3458-28-4;87-79-6;53188-23-1 -;12285879;92092;18950;441484;439709 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
M203T33 10.710091330257 2.83262988091553e-09 0.00216450216450216 1.11462666811076e-06 0.00627572181209666 1 1 1 1.56936437436425 Sc:V_S 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
M203T48 0.0778089313954611 0.00334295906158003 0.00432900432900433 0.00964731705620922 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.52785026726218 Sc:V_S 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 - -
M203T496 0.374231765374459 0.00798996457224452 0.00216450216450216 0.0192220203552034 0.00627572181209666 1 1 1 1.02112623806742 Sc:V_S 0.107941312691391 0.0105414070744795 down 2403 M203T496 203.149887146816 203.149227950834 203.150110195093 495.721 488.167 509.159 30 26 76305 343040.402916667 434988.551383333 306747.78368 771067.942465116 504363.156956521 591421.295454546 383803.88382353 443115.491351352 462267.318804879 481838.533585366 450299.149371429 391398.49105 369576.749457143 369676.784230769 359171.26244 296989.316799999 444999.763288889 575699.234782607 366047.111666667 358703.658444446 448968.097368421 352105.543 130986.605714286 117448.456097561 177191.46626087 67088.9119999998 [187][M]+ 144 25 389 TRUE FALSE 1 score{0.9959}adduct{(M+H)+}name{NG,NG-dimethyl-L-arginine(ADMA)}labid{S0113} 1 score{0.9676}adduct{(M+H)+}name{NG,NG-dimethyl-L-arginine(ADMA)}labid{S0113} 1 1 NG,NG-dimethyl-L-arginine(ADMA) HMDB01539 Organic acids and derivatives C03626 30315-93-6 123831 0 - - 3 Arg-OEt;NG,NG-Dimethyl-L-arginine;Isocarbamid C01404;C03626;C19047
M204T261 0.380617108693153 4.8515694907911e-07 0.00216450216450216 2.23949112120438e-05 0.00627572181209666 1 1 1 1.03209729732626 Sc:V_S 0.114120691203959 0.0998037330832438 down 2415 M204T261 204.05543956905 204.054941040062 204.0561696783 261.0995 242.807 270.167 36 26 45357 381808.788 335048.030962963 281446.911676471 272878.232 439316.297851852 301483.345347826 309041.416666666 308626.82125 222069.270909092 310961.429833333 255053.001272727 247908.778181818 286592.256239999 293043.404892857 296852.79372 278090.386956521 305170.125923077 344087.744230769 300895.515608697 323837.210666667 257259.857027027 162369.662608696 169479.663913043 162598.069173913 153176.538857143 189634.736689655 [184][M+1]+ 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 L-methionine-D,L-sulphoximine CPD-9035 1 Calcium C18379
M204T263 0.248145078087223 2.24464769066738e-05 0.00216450216450216 0.000263903228991764 0.00627572181209666 1 1 1 1.22779087466901 Sc:V_S 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 0.0160855599714599 0.000326929354509012 0.00216450216450216 0.0016992521754918 0.00627572181209666 1 1 1 1.87495903232626 Sc:V_S 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 0.230192788605509 0.0190983954401047 0.00216450216450216 0.0387538548825184 0.00627572181209666 1 1 1 1.2199348849208 Sc:V_S 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
M204T31 0.331024937755777 0.000221633060322952 0.00216450216450216 0.00127759823671852 0.00627572181209666 1 1 1 1.13632200092312 Sc:V_S 0.178386344636992 0.135569946824205 down 2429 M204T31 204.142035997365 204.140439192319 204.145626919185 30.769 29.574 42.386 25 25 7860 10435.7441176471 10613.3240769231 12257.2418888889 11569.2038125 13202.2166666667 14337.9996111111 11552.7114444444 9361.047 7782.91925 12617.1045 10776.4243333333 8233.3125 7963.81690909091 9799.051875 9503.685625 10385.1735 14549.8403243243 14660.0814915254 9945.63916666667 15351 9361.3 5512.176 4917.234 4094.17333333333 4071.8975 10981.7717837838 [186][M+1]+ 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (E)-9-(methylthio)nonanaldoxime CPDQT-262 3 9-Methylthiononanaldoxime;Pebulate;Vernolate C17253;C18755;C19097
M204T313 0.098972469483576 0.000125940676446811 0.00216450216450216 0.00086236722946136 0.00627572181209666 1 1 1 1.49018701767773 Sc:V_S 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 0.2667423105859 0.000373700764637651 0.00432900432900433 0.00186248405673797 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.15840811294127 Sc:V_S 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
M204T32 5.85759593162606 3.4443507486205e-05 0.00216450216450216 0.000351216233751354 0.00627572181209666 1 1 1 1.38325794128172 Sc:V_S 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 0.111427946122967 0.000122574494733115 0.00216450216450216 0.000846217460115816 0.00627572181209666 1 1 1 1.4513231576541 Sc:V_S 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
M204T40 0.215717195933315 0.00400391684668364 0.00216450216450216 0.0110731690504823 0.00627572181209666 1 1 1 1.10114564417741 Sc:V_S 0.1012959765646 0.0961209820465122 down 2427 M204T40 204.123647035973 204.110175043124 204.12465972918 40.122 32.478 42.338 19 18 40856 20692.7708706326 2113.03317546844 3981.764 4693.65 13235.679 7160.7935 12366.921 12596.4891428571 12458.5952727273 12401.376 12237.3409090909 11321.776 15472.9972222222 11337.6966666667 17649.4892307692 14917.7732 8455.24299621582 49461.34975 14130.35 47689.5054545455 10329.9067260742 8918.5200920105 5703.97973166572 4812.88372039795 8986.80631578948 8617.70772361755 [M+H]+ 203.118 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 N6-dimethylallyladenine CPD-4209 2 N6-(delta2-Isopentenyl)-adenine;Triacanthine C04083;C08435
M204T433_1 11.4711235776818 3.10340730511111e-06 0.00216450216450216 7.00321683036302e-05 0.00627572181209666 1 1 1 1.55401680100185 Sc:V_S 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
M205T215 0.338818275346251 7.94077585374376e-05 0.00216450216450216 0.000626575179278291 0.00627572181209666 1 1 1 1.15630014833772 Sc:V_S 0.131713730655249 0.0561603913859638 down 2435 M205T215 204.669530297741 204.666571098032 204.670710282162 214.845 209.564 216.899 17 17 1367 1953.94865926107 3013.42794117647 2322.28125 2475.46736240387 2727.62826086956 2753.19743478261 2923.074 2504.9228219425 2879.04111764706 2861.74529065584 3028.43294117647 2093.00263157895 2200.49 2552.48480902778 4448.19889473684 2863.02315789474 3098.05555555555 2641.34823529411 2725.21617647059 2463.1125 1286.42123076923 2087.5436 2107.798828125 1002.70725097656 1381.32248406661 1932.00270482114 69 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M205T248 0.0714074619731694 0.00177632477187427 0.00216450216450216 0.00591286816051126 0.00627572181209666 1 1 1 1.54887112448376 Sc:V_S 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 0.089573505931353 0.00635724796265995 0.0151515151515152 0.0159978947553495 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.43699842876288 Sc:V_S 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 0.145296636465762 0.000597520767990428 0.00216450216450216 0.00263209129608972 0.00627572181209666 1 1 1 1.53929715521913 Sc:V_S 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
M205T334 3.11391993705843 9.23979464141672e-05 0.00216450216450216 0.000691925258593225 0.00627572181209666 1 1 1 1.11573573482226 Sc:V_S 0.311301999657153 0.169108037294442 up 2436 M205T334 204.869315299268 204.868250030804 204.870641993909 334.492 326.984 349.417 31 24 3818 10846.3091875 10941.8256 10490.4989444445 12104.0762 6248.95384615383 9165.57 12022.3761428572 14953.842 24187.6887692308 11927.974 14523.8805714285 20660.8718918918 22596.6133030303 11800.9238823529 7244.56786363636 12007.3262392241 10146.8746295797 8332.905 6691.16555555557 10442.1696428572 41418.9365853659 24907.673 17649.3226666667 27597.9443863636 32882.1248979592 31725.4935 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M205T391 0.208627420655185 0.00131564651089976 0.00432900432900433 0.00469113884145582 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.15113395342558 Sc:V_S 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 3.81844076250503 0.00205676589833222 0.00432900432900433 0.00659432687938147 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.08256581492412 Sc:V_S 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 4.79416012988499 9.46618802810216e-06 0.00216450216450216 0.000143605125995351 0.00627572181209666 1 1 1 1.25131384442608 Sc:V_S 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 0.0655470387602209 0.000859084779786319 0.00216450216450216 0.00341571178760492 0.00627572181209666 1 1 1 1.55585437362193 Sc:V_S 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 - -
M206T260 0.105639650116783 0.00751788833045907 0.0151515151515152 0.0182921798636604 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.33403658504792 Sc:V_S 0.220114495298238 0.191077583878645 down 2474 M206T260 206.084614124163 206.083471596382 206.086008260031 260.085 246.972 263.032 35 24 63814 51520.6823750001 36081.3321481481 196850.096019231 29947.709 46815.2624285714 23230.0114285714 72382.40065 66962.8737000001 111123.294652174 76803.3608000001 74437.9708333334 101628.262807692 68131.408 64750.7606842107 100341.031809524 395968.999285713 36252.15 24929.182824707 158937.6852 26839.045 8641.53637297257 7209.78620689657 41691.0977727271 4805.51418181819 20420.2605789474 14730.34 [189][M+1]+ 42 17 409 TRUE TRUE 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 - -
M206T274 0.164069680665806 0.00087232245400003 0.00216450216450216 0.00345605791422989 0.00627572181209666 1 1 1 1.47531599294555 Sc:V_S 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 - -
M206T298 0.163327136446909 0.000972517603747029 0.00216450216450216 0.00375293411548553 0.00627572181209666 1 1 1 1.04990629253861 Sc:V_S 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 0.0845486757503842 4.82865898446995e-05 0.00216450216450216 0.00044386664331832 0.00627572181209666 1 1 1 1.58011427903096 Sc:V_S 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 0.0961192619801058 0.000888912530840823 0.00216450216450216 0.00350585193730143 0.00627572181209666 1 1 1 1.29691704673288 Sc:V_S 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 0.0207130900170235 0.000612887984006562 0.00216450216450216 0.00267870781708742 0.00627572181209666 1 1 1 1.96763508806083 Sc:V_S 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
M206T460 0.144203986680421 2.10286991409228e-06 0.00216450216450216 5.4261552471344e-05 0.00627572181209666 1 1 1 1.53950678167814 Sc:V_S 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 - -
M206T551 0.236483639116504 0.0235390415348188 0.00865800865800866 0.046063334108666 0.0193705438234458 0.944444444444444 0.75 1 1.33752126126118 Sc:V_S 0.229909950580014 4.51088459189758e-09 down 2487 M206T551 206.151506924981 206.150077250307 206.163108230156 551.3575 548.576 561.399 20 19 1627 1626.29384210528 4940.14124450684 1522.80831250001 2880.36244444449 2525.4484444444 6926.10775000002 3639.13500000002 5745.20711111111 6895.76966292136 7020.9440958904 6235.49255642361 3905.97999999998 5548.65393956502 5761.51163552024 3843.04384615384 7144.97707297585 8395.34677777776 8566.75702857142 5992.64718424479 2913.83891999997 7284.55216666667 476.922833333334 1377.48130000001 3657.60150390625 102.518799999995 4110.19726829269 179 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 Tecostanine;Glycyl-leucine;N6-Acetyl-L-lysine;6-Acetamido-3-aminohexanoate;N2-Acetyl-L-lysine C09989;C02155;C02727;C03846;C12989
M207T181_1 0.1711133651466 1.96645316183921e-05 0.00216450216450216 0.000240660675514321 0.00627572181209666 1 1 1 1.42348615808622 Sc:V_S 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 0.166466203874263 6.04279052092198e-06 0.00216450216450216 0.000106834719029293 0.00627572181209666 1 1 1 1.33950361639992 Sc:V_S 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 - -
M207T313 0.263762084225678 0.00467374274838813 0.00216450216450216 0.0125083527185976 0.00627572181209666 1 1 1 1.08195820488101 Sc:V_S 0.329867315416668 0.0856352087558163 down 2504 M207T313 207.083664266156 207.072378329969 207.085255448034 312.679 295.906 315.235 24 23 9911 30518.836 26530.0639285715 29295.6047368422 17569.9594 20260.8035714286 16926.5025000001 11831.8444615385 12972.8015294118 19783.4891428571 24341.8394444445 20130.0484 12516.044625 9285.69599999999 17276.5091052632 11993.6136666666 9480.06461538462 10342.2 7927.48373333332 34457.6333333333 20673.8884285715 7080.90540020283 10429.0807542067 9518.33199999998 7801.61032358805 4958.75199999999 4173.85499999999 [183][M+3]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Thiotepa C07641
M207T324 0.138449775997166 0.000538013079096482 0.00216450216450216 0.0024440487376713 0.00627572181209666 1 1 1 1.22692475797685 Sc:V_S 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 3.49932950116683 0.00115460640983598 0.00216450216450216 0.00426341317853065 0.00627572181209666 1 1 1 1.09443468786587 Sc:V_S 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 0.195238766922077 7.57235215036507e-05 0.00216450216450216 0.000605221918639307 0.00627572181209666 1 1 1 1.25528497076965 Sc:V_S 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 0.177559072492804 0.00752102632577858 0.00216450216450216 0.0182960286596687 0.00627572181209666 1 1 1 1.1688880473075 Sc:V_S 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 0.288075638996691 0.00424985075073653 0.0151515151515152 0.0116252897339249 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.0698907641999 Sc:V_S 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 0.116905200485124 0.000278652299749267 0.00216450216450216 0.00150832212326671 0.00627572181209666 1 1 1 1.27040952987829 Sc:V_S 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 0.101787779408819 0.00215647360242958 0.00216450216450216 0.0068357131689848 0.00627572181209666 1 1 1 1.74534127493684 Sc:V_S 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 0.15012909608927 1.968436739043e-06 0.00216450216450216 5.18899343967007e-05 0.00627572181209666 1 1 1 1.46636799615404 Sc:V_S 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 - -
M208T421 0.155577749117086 6.61438378550278e-07 0.00216450216450216 2.62755617142583e-05 0.00627572181209666 1 1 1 1.51619987337507 Sc:V_S 0.0806869194527391 0.0759721283812806 down 2534 M208T421 208.117184068165 208.116317708875 208.118595865668 420.959 417.384 421.714 25 25 10936 10063.3985 19515.6853333334 17841.8542105263 10293.4398461539 14768.338 6373.23425 17630.2034 14250.31875 15052.1641875 14606.3720000001 13872.1527272727 13431.3928571428 15499.2143333333 13288.7164117647 33165.5025882352 15851.3746666667 18983.68 22361.7584666665 19591.6833333333 37501.44 5793.11055555557 3201.53166666668 6433.36894736842 4930.8313849954 5598.18222222223 5359.80239999995 5 1 212 TRUE FALSE 0 0 1 0 - - - - - - 1 (R)-3-((R)-3-hydroxybutanoyloxy)-butanoate CPD-1116 4 N-Ethylglycocyamine;Miglitol;2-Deoxy-2-dimethylamino-alpha-D-Glucose;(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate C02852;C07708;C12067;C04546
M208T479 5.46358222830559 0.00232083301120681 0.00865800865800866 0.00723767472486963 0.0193705438234458 0.944444444444444 0.75 1 1.20747628854884 Sc:V_S 0.355246355040117 4.48434301499348e-08 up 2521 M208T479 208.029884589566 208.026365812129 208.030589372674 478.931 471.637 504.522 16 14 1733 4277.41796320135 2566.28436279297 3501.3350016276 2197.81532981179 609.559000000001 4526.67358398438 2512.35130434782 4714.72 7787.07688439411 5528.86363636364 4570.71428571429 6706.42481249997 6680.12699999999 3106.20866666668 2127.78493985263 1903.85035241168 2184.12689208984 1796.97713539817 987.921873612837 730.116000000005 10158.35 6815.08531250002 9335.64704545454 1789.45 4973.32421052632 14432.7320869565 [M+K]+ 169.07 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M209T139 3.36787857650896 0.00145830781120124 0.00216450216450216 0.0050725813420985 0.00627572181209666 1 1 1 1.14058431321767 Sc:V_S 0.122757057344335 0.0654859238229691 up 2557 M209T139 209.101260303345 209.098411860357 209.101854426237 139.391 128.941 155.843 25 19 11065 92137.797 105386.188888889 64923.7803529412 72867.5121875001 86583.5556666667 47621.0199130435 63400.9323783783 49861.1579782608 53373.579804878 50294.314787234 49188.6083333333 46395.74048 44936.597375 39573.6167272727 18349.4921428571 10362.3085777778 14875.9595294118 32279.2176923077 5304.55213636363 16571.840625 74182.0328247853 79641.8523643494 79041.4799971808 73754.6578361511 66339.7636516674 53557.5265363421 [M+K]+ 170.145 13 8 125 TRUE FALSE 2 score{0.9149}adduct{(2M+H)+}name{DL-a-Hydroxybutyric acid}labid{L0121};score{0.8509}adduct{(2M+H)+}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 - -
M209T214 0.192287504447366 9.11804704559382e-07 0.00216450216450216 3.14492486541128e-05 0.00627572181209666 1 1 1 1.36201863061362 Sc:V_S 0.204940304357527 0.191056759403067 down 2547 M209T214 209.043506879755 209.038454777167 209.045002122805 213.68 205.984 230.023 17 17 1110 1512.10611111111 2751.41706666667 3124.40533333333 1871.4705 2516.41428571428 510.510000000003 2309.52586666667 2106.72 1280.73585510254 2092.79999999999 2607.2415 1709.05 1801.40266666667 1715.63676923077 3934.46857142857 2303.99457550049 2554.10133333333 2477.238 1450.60591220856 3381.37911111111 908.238059596011 819.247914033778 695.501929389106 831.807535807292 398.670776367188 522.126496967516 69 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate;3-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate;N-isopropylammelide;(R)-noradrenaline CPD-9737;CPD-9736;N-ISOPROPYLAMMELIDE;NOREPINEPHRINE 3 Fraxetin;3-[(1-Carboxyvinyl)oxy]benzoate;N-Isopropylammelide C09265;C20772;C06553
M209T31 0.181079720569045 6.97072793069441e-06 0.00216450216450216 0.000115919163056824 0.00627572181209666 1 1 1 1.41917286590783 Sc:V_S 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 - -
M209T39_1 4.73350379655585 0.00141499980280314 0.00216450216450216 0.00496157252656024 0.00627572181209666 1 1 1 1.26544613880384 Sc:V_S 0.0975092144943837 0.0532281228423685 up 2551 M209T39_1 209.080186464456 209.074817277922 209.080745808104 38.842 36.534 51.012 26 25 50899 15525.23625 19584.7718571429 14914.7355625 12583.78 16044.7756217508 21323.0066666667 31161.4218947368 35144.824 31712.6296 39051.1242105263 34341.27 32506.15005 32128.405 37867.05 8778.97 3686.8 24194.9396111111 12053.3183333333 6104.12540540541 13678.8235294118 42310.7925909091 45098.387368421 169791.916526316 101145.33 41108.5108965517 86891.5614210527 8 12 406 TRUE FALSE 0 0 1 0 - - - - - - 3 2-amino-6-carboxamido-7,8-dihydropteridin-4-one;6-methoxymellein;sinapaldehyde CPD0-1717;6-METHOXYMELLEIN;SINAPALDEHYDE 4 6-Methoxymellein;Sinapoyl;Benzylsuccinate;cis-2-Carboxycyclohexyl-acetic C02381;C05610;C09816;C14112
M210T103 0.0389955108748674 0.00194399833880596 0.00432900432900433 0.00631021216712911 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.66525742500077 Sc:V_S 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 - -
M210T27 0.0910123404552701 0.00842648386638978 0.00432900432900433 0.0200141759226555 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.31582379384136 Sc:V_S 0.191191918840144 0.19129928932103 down 2571 M210T27 209.970631671133 209.968048283333 209.97305761086 27.487 26.304 30.819 17 17 3758 781.229296003069 387.1936 2361.95781818182 377.966170447213 787.545 350.072881153652 1167.257 1340.09575 1516.54754545455 785.133 1070.45 1392.82338461538 1403.09575 1136.90819549561 1498.79172727273 12303.3778947368 1041.209 449.865 1680.35541666667 810.8075 433.224444627762 280.577643258231 769.36 148.107377529144 269.864693959554 450.337018966675 110 1 46 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M210T341 0.0897743520230984 0.00230353472794879 0.00216450216450216 0.00719900526222592 0.00627572181209666 1 1 1 1.39078422152641 Sc:V_S 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 33.0258573444753 0.00286349748616633 0.00432900432900433 0.00854904518660679 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.61575575720274 Sc:V_S 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 0.151370526890813 0.000940483217326569 0.00216450216450216 0.00365046589174925 0.00627572181209666 1 1 1 1.47633985066305 Sc:V_S 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 - -
M210T387 0.297506805280561 0.00377402836712111 0.00216450216450216 0.0105470053511393 0.00627572181209666 1 1 1 1.02401443955075 Sc:V_S 0.449686481301709 0.179401319632493 down 2580 M210T387 210.072937288493 210.071017890053 210.075128752434 386.766 378.244 392.075 29 25 3144 9230.7970588235 8614.47806153846 6651.37285714289 17355.1644285714 10892.9810526316 15358.1305263158 11826.276893617 8038.48295454547 8802.92605263156 13672.8730769231 10385.1031111111 12326.4157777778 21748.6791666667 24538.3265681818 16865.3 17518.0710526316 13753.14 8355.3408 39189.597125 11701.0694736843 12597.3383935547 11119.0568148148 7012.12911627908 11959.3826666667 7673.68066666666 11751.3316666667 73 1 89 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 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
M210T392 12.6610458912491 8.81012549338716e-06 0.00216450216450216 0.000136469888571479 0.00627572181209666 1 1 1 1.52183170589528 Sc:V_S 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 8.98623691365537 0.000891237532628596 0.00216450216450216 0.00351266499199276 0.00627572181209666 1 1 1 1.32985090445523 Sc:V_S 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 5.05468901940717 2.49719387499476e-05 0.00216450216450216 0.000283666747713173 0.00627572181209666 1 1 1 1.20033717012089 Sc:V_S 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 6.7373796899751 0.000841108342946681 0.00216450216450216 0.00336172833457501 0.00627572181209666 1 1 1 1.31955224769484 Sc:V_S 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 0.024791114669107 0.00125411167421209 0.00432900432900433 0.00453202145875261 0.0108613111173931 0.972222222222222 0.846527777777778 1 1.8526694179081 Sc:V_S 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 - -
M211T182 3.4991964292377 0.013136412115249 0.00865800865800866 0.0285321997485651 0.0193705438234458 0.944444444444444 0.75 1 1.00919949923028 Sc:V_S 0.107927622511741 1.78780903300056e-08 up 2613 M211T182 211.096096052088 211.095290202171 211.096540131408 182.007 173.923 187.499 17 17 21893 87279.5295172414 65967.2379100903 92886.6640000001 45072.6864292145 46172.8155744681 58457.0856368325 86264.8804 96906.3208148148 87548.6369777778 95413.3028478261 94423.0788333333 67206.9707142857 84311.9452345999 88976.653877551 64403.5995178223 29839.6258336117 37714.2700000001 17939.36305 15591.6427805831 35908.5684 74051.4213700728 79326.7332799999 473877.824461539 142309.606666667 167627.377619048 220820.987365723 184 25 189 TRUE FALSE 1 score{0.9182}adduct{(M+CH3COO+2H)+}name{3-Phenylpropanoic acid}labid{S0197} 0 1 1 3-Phenylpropanoic acid HMDB00764 Phenylpropanoids and polyketides C05629 501-52-0 107 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
M211T342 0.0978843053762234 4.10499404881041e-05 0.00216450216450216 0.000397885435736407 0.00627572181209666 1 1 1 1.49380773539745 Sc:V_S 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 0.14494258296338 0.000682417238784996 0.00216450216450216 0.00289854749869769 0.00627572181209666 1 1 1 1.46885795750127 Sc:V_S 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 - -
M211T74 4.89610544440202 0.016235009292818 0.00865800865800866 0.0339212731927602 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.04426022183961 Sc:V_S 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 0.0380404108416833 0.00266599635200956 0.0151515151515152 0.00807421924538289 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.721022708852 Sc:V_S 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 - -
M212T103 0.0636210209958034 0.00495346287719506 0.00216450216450216 0.0130871602353219 0.00627572181209666 1 1 1 1.28567798068273 Sc:V_S 0.359082755423575 0.154435280523874 down 2626 M212T103 211.960667847214 211.957646571011 211.962593983298 103.052 94.681 109.494 15 15 7688 23159.8548245817 621.356000000001 52729.3350222222 16053.9600882353 26599.8373333333 403.704599999999 12719.1551 17559.2687058824 27364.9005813953 19791.064 36185.9674 37268.5832763158 26163.3527906977 20804.8491638585 42748.943220956 135013.377232759 7544.87937355042 11037.4029473684 39707.864 7813.42387008667 2041.15224765209 1607.68825222197 5145.34646341464 2124.98948891958 1728.67003152537 3777.13184623113 [M+CH3CN+Na]+ 147.945 147 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T209 0.175484643008209 0.00192257767218938 0.00216450216450216 0.00625622631938293 0.00627572181209666 1 1 1 1.4287156767203 Sc:V_S 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 0.119854589953193 7.22026456719325e-05 0.00216450216450216 0.000583758023683885 0.00627572181209666 1 1 1 1.43406064074079 Sc:V_S 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 0.225155475530571 0.00506147124951506 0.00432900432900433 0.0132969601245693 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.28578151717036 Sc:V_S 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 - -
M212T306 0.149534914238493 0.00447770094487501 0.00432900432900433 0.0121244426552039 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.18879438987495 Sc:V_S 0.405731774341522 0.0496173436661127 down 2635 M212T306 212.049384848886 212.046233021634 212.049922405248 306.498 295.272 320.348 29 24 57988 96025.5962499999 31973.0204467773 25513.2536842105 15012.54675 26276.8999999999 9038.849 211363.9346 228680.7235 198856.081103449 127918.4363 118021.680666667 163574.414157895 179489.05875 26931.66525 313294.947894737 459928.570864865 167719.381 47760.3605 288397.787368421 81910.2797500001 34847.1801234654 25105.6191304347 23484.3454545454 12293.2574285715 10268.5352 15387.2 [202][M]2+ 35 1 193 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T341 0.0896575811486096 0.00100148112836135 0.00216450216450216 0.00383406500362892 0.00627572181209666 1 1 1 1.46113992011118 Sc:V_S 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 - -
M212T35 0.382173731450519 1.5510226160913e-05 0.00216450216450216 0.000203292897406749 0.00627572181209666 1 1 1 1.09400889583423 Sc:V_S 0.165128747720412 0.0756707050477915 down 2652 M212T35 212.174872070464 212.173417937602 212.175784298131 35.033 33.557 38.93 25 25 9329 13133.9775 12473.4833125 12764.8922962963 10350.1542857143 16105.7357575758 13973.159 13810.9782857143 15541.7876 14118.8379622641 13257.3846153846 15723.664 10346.336 10629.0635454545 10365.8608333333 15424.5 14300 13145.7029268293 12728.6831111111 10516.5515 13722.1555555555 9609.00600000001 5396.6174 7141.23158823529 5968.186 7453.50831604004 6992.43041666666 [204][M]+ 34 1 115 TRUE TRUE 0 0 1 0 - - - - - - 2 N8-acetylspermidine;N1-acetylspermidine CPD-3462;CPD-568 0 - -
M212T361 0.180181364753062 0.00257923905392849 0.00216450216450216 0.00787462261257314 0.00627572181209666 1 1 1 1.28394156331601 Sc:V_S 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 0.210847122980627 0.000117574233049296 0.00216450216450216 0.000821342993440623 0.00627572181209666 1 1 1 1.28165459427851 Sc:V_S 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 0.0185782353961035 0.0109194962683229 0.00865800865800866 0.024641561557294 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.67489739418673 Sc:V_S 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 - -
M213T103 0.0395481679541152 0.00247707732574289 0.0151515151515152 0.00762981349718604 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.67991343122291 Sc:V_S 0.342556909752254 0.244058884586094 down 2662 M213T103 212.968198059544 212.96691602619 212.969059526696 103.0995 94.74 110.871 20 19 55818 64931.0376752581 8812.39470994737 114796.454666667 23318.7760571429 38854.15785 5469.28974914551 58111.34 89807.0752173913 125173.384636364 158097.327375 87788.7032820513 159314.39864557 106354.064210526 80690.7843243244 191916.458666667 878330.404944444 33697.7071685393 26457.3511428571 161117.927586956 25293.0472682927 2676.46415302365 2090.00264563927 38249.3689230769 2276.09663543701 2187.45076618195 4785.44195121951 [M+H]+ 211.963 147 4 232 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M213T120 0.0668797853476683 0.0252801934642377 0.00865800865800866 0.0488392983486617 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.22783829350676 Sc:V_S 0.174122615068452 3.23122482789298e-09 down 2664 M213T120 212.997964309475 212.996887387327 213.003475778427 120.2385 104.774 132.535 20 19 12233 2465.35771428572 1168.011 15594.18125 2745.24351099918 2765.475 710.8725 6306.84303846154 6905.325 7941.4974 8906.842875 8754.09977272728 7827.1139047619 8952.71181818182 5413.01062500001 23334.5942857143 83454.7582608695 2944.55443115234 2918.65 12955.485 1841.8664 1617.43505859375 1274.44824188232 1379.59 2288.59938979149 1043.62064361572 2564.32564697266 [199][M+2]+ 139 3 385 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M213T149 0.0687603415491668 0.00526666960543161 0.0151515151515152 0.0137295420290597 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.40142777519623 Sc:V_S 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
M213T217 6.83202945151964 0.00191453663537946 0.00216450216450216 0.00623523745766103 0.00627572181209666 1 1 1 1.42410925316814 Sc:V_S 0.305075312786493 0.126417422536649 up 2674 M213T217 213.075133188108 213.072145611902 213.075956220051 217.485 211.014 245.225 28 23 11820 9978.90396551725 26084.80576 98647.0979166668 8808.315 15617.16632 22181.1769565218 29325.8978387097 26990.9851851852 44083.493875 33267.2466129032 35556.9920888889 28175.202 26472.1612580645 54740.8622666667 4074.41543478261 4972.55051128681 4026.05666666667 440.353399999998 3492.61348922164 7876.78183691842 92324.5475932204 41258.03125 37738.0720434783 48533.09784 68603.48 37100.3566666667 154 10 100 TRUE FALSE 3 score{0.9479}adduct{(M+CH3COO+2H)+}name{2-Hydroxyphenylacetic acid}labid{S0015};score{0.8754}adduct{(M+CH3COO+2H)+}name{Resorcinol, 2-acetyl-}labid{n00405};score{0.8055}adduct{(M+CH3COO+2H)+}name{3-Hydroxyphenylacetic acid}labid{S0180} 0 1 3 2-Hydroxyphenylacetic acid;Resorcinol, 2-acetyl-;3-Hydroxyphenylacetic acid HMDB00669;-;HMDB00440 Benzenoids;-;Benzenoids C05852;-;C05593 614-75-5;-;621-37-4 11970;-;12122 2 (R)-3-((R)-3-hydroxybutanoyloxy)-butanoate;iminoarginine CPD-1116;CPD-17095 6 Danielone;n-Propyl;(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate;L-Arginine;D-Arginine;Amino C10674;C11155;C04546;C00062;C00792;C02385
M213T275 0.0402892502772598 0.000850119489210178 0.00216450216450216 0.0033880863846251 0.00627572181209666 1 1 1 1.68691429561645 Sc:V_S 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 0.0371924748396213 3.18542942656075e-05 0.00216450216450216 0.000332898611271775 0.00627572181209666 1 1 1 1.84345715512939 Sc:V_S 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 - -
M213T307 0.188075564066918 0.0146474422706053 0.00865800865800866 0.0311185360996578 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.10955640066211 Sc:V_S 0.408967254993209 0.0421775402584616 down 2657 M213T307 212.551046000526 212.547721736845 212.561064417501 307.479 297.009 321.022 24 20 10936 12529.4688720703 8255.55267333984 10529.883972168 9787.27244567871 11728.6355124081 4231.09060000001 30726.9200000001 37646.7255000001 32965.668 21902.3371764706 20212.9773157894 30280.9567500001 25341.8454285715 3535.05649999999 53026.39675 81280.2625555555 23475.4215 7657.08750000004 47864.3305263158 10825.9531764706 6418.54023529411 5104.64080810547 2581.21499999998 2573.043 1049.12 3270.53714285715 [202][M+1]2+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M213T308 0.161193326793631 0.00255224428394445 0.00216450216450216 0.00780815405837494 0.00627572181209666 1 1 1 1.28901856360236 Sc:V_S 0.602918392960934 0.165252141221046 down 2672 M213T308 213.065916385522 213.059585019544 213.071325519558 307.739 303.382 324.414 29 26 33819 48106.2789473684 15594.6308571428 48911.3957894737 40873.1866666666 42132.5555555556 23305.9595294118 35975.1825555555 30844.1006999999 72374.5077301587 69629.4359473683 78311.205 102339.153 115856.491285714 189650.911111111 191844.492 157018.82505 45202.72125 36525.677357143 189162.461454545 56608.5825609757 6785.86588235296 23161.8301363636 29624.86 34883.8648888889 49962.7458181818 82740.9293333333 [206][M]2+ 35 12 9 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M213T336_2 0.136669032075849 0.000299957621856544 0.00216450216450216 0.00159430459320406 0.00627572181209666 1 1 1 1.56121722079511 Sc:V_S 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 - -
M213T479 3.90167812803745 0.000163951915970717 0.00216450216450216 0.00104005507640655 0.00627572181209666 1 1 1 1.14824416485994 Sc:V_S 0.312360431587864 0.160297394228434 up 2666 M213T479 213.023585154686 213.022844667215 213.02453502825 479.1565 473.232 492.652 22 21 2647 7186.01533333333 3358.2919031779 2538.31702721637 10029.5188709678 5029.05398282138 9302.55529411766 22320.1030645161 12596.7122857143 15303.0030434783 16688.7864 16622.7174814815 26823.6272857143 16659.4686132812 9367.77853846152 6069.8475652174 2407.23684210526 3286.0546875 5520.93095454544 3751.7552 6114.11078260871 16678.8745384615 15821.0253571429 16126.2497407408 13106.06045 13897.6290322581 15807.1294285714 [M+H]+ 212.018 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Se-Methylselenomethionine C05690
M213T513 0.170944856051672 1.35191742550384e-05 0.00216450216450216 0.000183957970927975 0.00627572181209666 1 1 1 1.15060443116238 Sc:V_S 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
M214T110 11.7152029782865 0.00212397040762982 0.00216450216450216 0.0067600216790752 0.00627572181209666 1 1 1 1.36222507057302 Sc:V_S 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 11.1855375883093 0.00119786630797723 0.00216450216450216 0.0043875747754857 0.00627572181209666 1 1 1 1.49681043065752 Sc:V_S 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 0.00145935323473226 0.00330071831089561 0.00432900432900433 0.00956533033798364 0.0108613111173931 0.972222222222222 0.861111111111111 1 2.02172279851859 Sc:V_S 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 0.0431494331495143 8.06455020884852e-05 0.00216450216450216 0.000632521126120294 0.00627572181209666 1 1 1 1.76194700132336 Sc:V_S 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 0.184436515290563 3.92876019809232e-05 0.00216450216450216 0.000386207639205446 0.00627572181209666 1 1 1 1.27996143079834 Sc:V_S 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 0.242633565246087 0.0149355488928855 0.00216450216450216 0.0316063882179405 0.00627572181209666 1 1 1 1.21685227459338 Sc:V_S 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 - -
M214T30 0.208395538449079 0.000586747841853325 0.00216450216450216 0.00260415038756872 0.00627572181209666 1 1 1 1.32875888474332 Sc:V_S 0.288851432505106 0.28956730700283 down 2720 M214T30 214.215959711112 214.213467775353 214.218378924311 29.9285 29.097 33.04 16 16 4014 2108.1084 3780.15633333333 3744.18592857143 2046.585 5195.75571428571 3016.82961600167 3092.364 2314.7922 2663.98013305664 4437.8869669778 2791.395 2344.2409286499 1783.59104265485 3387.94826761882 7620.58 2599.71683333333 3731.348 9176.4425 3919.485375 4812.34 946.702714285714 2740.99466666667 715.735786710467 2710.86295918056 1396.48 673.219716208322 [M+Na]+ 191.222 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M214T307 0.207916554001916 3.6241891433182e-05 0.00216450216450216 0.000363563069607441 0.00627572181209666 1 1 1 1.32881593348545 Sc:V_S 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 - -
M214T308_2 0.255676136448748 0.00779586526200475 0.0151515151515152 0.0188631380706709 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.01483676804129 Sc:V_S 0.514724479994305 0.296182512763418 down 2703 M214T308_2 214.065576421339 214.055540758327 214.069294944814 307.83 295.272 322.956 33 26 7866 6567.97679999999 1419.98379999999 11848.5462 9406.90499999998 8979.82779999999 1818.8912 6475.35709090907 15367.3726046511 13642.4225 21751.3662162162 18363.1296296297 16560.2568 30759.4015714286 38024.266 32312.31915 39505.5969354838 15957.492 7185.52785714288 42481.4786666666 16915.2949148936 19121.4111111111 22305.1462826087 2613.15333333331 8118.74861111111 10662.1572222222 16932.6495 [206][M+2]2+ 35 9 35 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M214T33 0.201041734919251 0.00025139413781498 0.00216450216450216 0.00139260730747066 0.00627572181209666 1 1 1 1.28716486025563 Sc:V_S 0.254944267371302 0.173538800133729 down 2719 M214T33 214.179686899242 214.178279344001 214.180810859993 33.455 14.164 38.293 23 21 12077 4576.073375 7104.67 9747.66269230769 8487.11038461538 9653.8905 6428.34 9140.035 7649.63733333333 7603.86204347826 6850.51546666667 7933.52 2963.29857142857 6270.08 6911.04461538462 18032.8542105263 28156.0934210526 7162.97647058824 12773.2809 14801.3810526316 7718.39075 5160.6 7893.97660573324 4379.52924668161 7957.07029965049 4101.54567213619 3307.17122912407 [204][M+2]+ 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 geranyl acetate CPD-9758 9 Ethyl(E,Z)-decadienoate;(1S,2R,4S)-(-)-Bornyl;Geranyl;Linalyl;Bornyl;alpha-Terpinyl;beta-Terpinyl;gamma-Terpinyl;Allyl C08486;C09837;C09861;C09863;C11338;C12300;C12301;C12302;C12306
M214T337 0.13917986417987 0.00033875974849819 0.00216450216450216 0.00173921325899267 0.00627572181209666 1 1 1 1.53691305662156 Sc:V_S 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 0.0115536216757787 6.75400078522035e-05 0.00216450216450216 0.000558416225259041 0.00627572181209666 1 1 1 2.38916514467192 Sc:V_S 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 0.177184643479245 0.0200304152897996 0.00216450216450216 0.040297329322754 0.00627572181209666 1 1 1 1.45606486770879 Sc:V_S 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 - -
M214T389 0.13975899977868 6.94177001029252e-05 0.00216450216450216 0.000567949826103056 0.00627572181209666 1 1 1 1.51647414312062 Sc:V_S 0.158358085458418 0.152660093902307 down 2708 M214T389 214.091054654159 214.081815052001 214.092215731102 388.5045 378.859 389.742 24 24 12170 15304.6414285714 9112.32857142855 14364.16 9369.13990909089 14705.8181875001 7889.55 19607.835 13275.7971666666 14440.5584347826 11537.4970588235 13233.8090588235 12828.33125 14734.1131578947 12808.6723333333 23054.874117647 18680.6310526316 18923.2835000001 23490.8583529411 6904.13152567546 45697.691875 4316.81000000002 1613.91040000001 7009.8773021698 4534.76511111108 3591.34615384613 4389.75999999999 [M+NH4]+ 196.058 128 0 0 FALSE 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 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
M214T399 0.0845324028073716 6.16560043903844e-05 0.00216450216450216 0.000524440301185896 0.00627572181209666 1 1 1 1.55182192354801 Sc:V_S 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 0.171156954204447 6.05904246337033e-07 0.00216450216450216 2.52610504403706e-05 0.00627572181209666 1 1 1 1.37756864358038 Sc:V_S 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 0.227355282918761 0.00491686026755463 0.00432900432900433 0.0130343914691409 0.0108613111173931 0.972222222222222 0.846527777777778 1 1.19078525674875 Sc:V_S 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 0.0314441655826879 0.00137324743789955 0.00432900432900433 0.00484988588987232 0.0108613111173931 0.972222222222222 0.846527777777778 1 1.94734471844952 Sc:V_S 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 0.0701630592992258 4.29306792478867e-07 0.00216450216450216 2.08175786869285e-05 0.00627572181209666 1 1 1 1.64594359812504 Sc:V_S 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 0.0206463406007789 0.0010912323704762 0.00432900432900433 0.00409238244966144 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.89832431764 Sc:V_S 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 - -
M215T336 0.171657778903282 0.000194058953128401 0.00216450216450216 0.00117217988745499 0.00627572181209666 1 1 1 1.47492882723177 Sc:V_S 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 0.0451954561565672 0.000183909084911358 0.00216450216450216 0.00112498392887765 0.00627572181209666 1 1 1 1.87289781472273 Sc:V_S 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 0.0234902670056824 5.24379354700805e-08 0.00216450216450216 6.48960849812354e-06 0.00627572181209666 1 1 1 2.09207800471827 Sc:V_S 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 3.78605882780844 0.000196186854738802 0.00432900432900433 0.00117840597881101 0.0108613111173931 0.972222222222222 0.846527777777778 1 1.06698366967983 Sc:V_S 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
M215T408 0.276206951775432 0.00156762567632634 0.00432900432900433 0.00536697091807234 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.19753987106898 Sc:V_S 0.547998410881671 0.102943740956112 down 2726 M215T408 215.004946153951 215.003780459525 215.007437309629 407.639 404.166 409.557 17 17 2711 3023.51090909091 6006.29287500001 3155.20000000001 4184.99199999999 6353.91649999999 6807.10800000001 11436.4612727273 6783.30769230772 3539.56500000002 4636.17695969802 3530.22558358999 6716.604 4338.91500000001 1513.95001220703 9780.77249999999 5979.42653846154 10177.4631818182 6167.82352941176 7839.71 4799.87499999997 1469.48796335856 982.862182617188 3336.7847266564 1375.91682128906 454.851794903095 463.693950946514 [207][M+1]+ 16 3 66 TRUE TRUE 0 0 1 0 - - - - - - 1 N-carbamoyl-L-aspartate CARBAMYUL-L-ASPARTATE 2 N-Carbamoyl-L-aspartate;3-(Carboxycarbonylamino)-L-alanine C00438;C04209
M215T47 0.00511874050482132 0.0116683079817199 0.00432900432900433 0.0259917197690565 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.79849243437517 Sc:V_S 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 - -
M216T216 0.0887004956000397 2.80913166403226e-07 0.00216450216450216 1.65134804870136e-05 0.00627572181209666 1 1 1 1.64023495326557 Sc:V_S 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 - -
M216T231 5.20451221425791 0.00023514418880177 0.00216450216450216 0.00132785313532297 0.00627572181209666 1 1 1 1.27919071179776 Sc:V_S 0.297339587572402 0.280915674538264 up 2767 M216T231 216.10061387173 216.087337405246 216.10169875084 231.3965 223.591 256.473 22 20 24529 5285.65986956521 7400.48086956521 7020.65967647059 22573.76 19532.1835294118 23356.1053846153 11185.0122962963 9147.49415384615 14676.9721081081 18231.2337878788 16825.0673684211 14013.5903030303 7204.62166666667 11808.950631579 4323.47919497283 5114.41791666667 11328.919728597 8873.97282918294 2553.12084363854 10926.1163154015 37987.3083333333 115902.09 26182.5120740741 39065.1495652175 30057.7805263158 42969.2441052631 146 1 120 TRUE FALSE 0 0 1 0 - - - - - - 1 atrazine ATRAZINE 13 Atrazine;3,4-Methylenedioxymethamphetamine;Butamben;Heliamine;(-)-Salsoline;Isoprocarb;2,3,5-Trimethacarb;3,4-Dihydroxyfluorene;1,2-Dihydroxyfluorene;Dehydrosafynol;4-Hydroxybenzophenone;Capillarin;Atractylodinol C06551;C07577;C07875;C09460;C09640;C18418;C18957;C07717;C07724;C08447;C14230;C16926;C17856
M216T280 0.182670867244455 0.00182983643694178 0.00216450216450216 0.00603630386900237 0.00627572181209666 1 1 1 1.03647900713113 Sc:V_S 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 - -
M216T317 3.62251452414829 0.00840280792751285 0.00216450216450216 0.0199700450381582 0.00627572181209666 1 1 1 1.11405302800685 Sc:V_S 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 0.167410252177934 0.00180407989788404 0.00865800865800866 0.00597144351335097 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.45171924766181 Sc:V_S 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 0.148855790027723 0.000198372951997295 0.00216450216450216 0.00118509694950823 0.00627572181209666 1 1 1 1.44092997948821 Sc:V_S 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 0.174795182802636 0.000224892349106402 0.00216450216450216 0.00128727329525023 0.00627572181209666 1 1 1 1.41669821767928 Sc:V_S 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 0.155137992572971 0.00551898307913956 0.00216450216450216 0.0142733576905948 0.00627572181209666 1 1 1 1.15887216210412 Sc:V_S 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 45.8389325801937 2.77701327219592e-05 0.00216450216450216 0.000301899058703895 0.00627572181209666 1 1 1 1.9951639589438 Sc:V_S 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 4.20323702188123 0.00686710171843748 0.00216450216450216 0.0170222464481698 0.00627572181209666 1 1 1 1.10311411249795 Sc:V_S 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 - -
M216T48 0.0917986294482578 0.0127069610780908 0.00432900432900433 0.0278619435649222 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.46532632025782 Sc:V_S 0.214024995525717 0.127191925225666 down 2754 M216T48 215.937222591008 215.934750532948 215.938134239481 47.7995 44.278 52.478 20 20 4482 11251.0464893617 2775.3065 11072.8571428571 5916.84395652174 5633.83138888889 672.54 9513.17875 10288.2536521739 14666.4371052632 11988.6145833333 15821.9824 14677.2332 15993.012 10300.1632857143 58042.33875 45432.9191034483 3444.46307692308 10126.0089512195 21244.3733714286 8110.84075 69.9210777282715 0 5769.89907684326 0 0 1512.15366792679 [M+H]+ 214.922 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M217T161 0.118270688095549 2.6114173350032e-06 0.00216450216450216 6.26580277706788e-05 0.00627572181209666 1 1 1 1.42632707698811 Sc:V_S 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 0.303611403423076 0.000736828696809437 0.00216450216450216 0.00306542639362652 0.00627572181209666 1 1 1 1.0168670836608 Sc:V_S 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 - -
M217T354 0.272315003395927 0.000197096658084566 0.00216450216450216 0.00118232263670912 0.00627572181209666 1 1 1 1.14375762773216 Sc:V_S 0.343205183725423 0.207592027633156 down 2783 M217T354 217.048706539538 217.047551900145 217.049718937287 353.629 350.19 355.943 19 19 5155 10591.0464285714 8786.95714285715 3610.31999999999 11147.34625 15882.7941176471 15463.6533333334 12175.14276 12702.97 5598.45709090911 6278.07793750001 4189.29016666667 10238.8472857143 9665.22117647056 9878.11871337891 20564.9840588235 15172.9729411765 15519.98 20983.89975 31685.4179999999 16802.9961136364 8219.29803263346 6091.28379821777 10087.323429362 3660.86106491089 10960.9070983887 9489.81459554036 [M+H]+ 216.045 49 1 66 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M217T362 0.00982568407183987 2.08141493774246e-07 0.00216450216450216 1.34457117709001e-05 0.00627572181209666 1 1 1 2.42388333448533 Sc:V_S 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
M217T39_2 5.74869172060199 0.000672130749412255 0.00216450216450216 0.00286520711415514 0.00627572181209666 1 1 1 1.48044619438987 Sc:V_S 0.358531994550033 4.80784172675534e-08 up 2805 M217T39_2 217.157621953184 217.15497214973 217.158846500609 38.8135 30.218 51.853 32 26 21841 31473.7768169014 20124.4933658537 26116.4205121951 18105.9397142857 11145.9294117647 10073.7341875 76671.0572142857 97661.734 85587.6874285714 122041.435807407 90489.000244186 40773.54375 99541.4427 36698.0295 11332.9281666667 8218.37866666667 31906.6453571429 27129.4614705882 9570.17941176471 18850.2726315789 180758.883259259 184966.718634146 132438.474472727 168479.769333333 181861.005882353 125778.17125 8 5 189 TRUE FALSE 0 0 1 0 - - - - - - 1 (E)-geranylacetone CPD-12901 3 Atractylone;Furanodiene;Oxidized C16919;C16959;C03527
M217T43 0.161163215729437 9.57750328979427e-06 0.00216450216450216 0.000144919827771057 0.00627572181209666 1 1 1 1.39051298660993 Sc:V_S 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
M217T463 0.0815727215538874 3.76946477959463e-06 0.00216450216450216 7.95565072187571e-05 0.00627572181209666 1 1 1 1.49445923129646 Sc:V_S 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 4.16980742199112 0.000981791324203498 0.00216450216450216 0.00378208407557684 0.00627572181209666 1 1 1 1.07573090055142 Sc:V_S 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 6.64282428433728 9.20237291517866e-06 0.00216450216450216 0.000141068795751954 0.00627572181209666 1 1 1 1.28732525947769 Sc:V_S 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 - -
M218T193 0.137354060133769 0.00663237972654558 0.0151515151515152 0.0165520883984284 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.29860003111181 Sc:V_S 0.485969583045306 4.75028200529798e-08 down 2817 M218T193 218.036374979052 218.035397671887 218.03851314049 192.898 188.73 198.576 19 15 1718 4619.99159999999 619.879415724013 2981.41188461538 2354.35375976562 4261.53376850329 1409.02065501494 4534.91621052632 1720.83888753255 1162.11873913044 1403.49230769231 1991.7975 3017.51470588235 3690.36315789474 4202.9723076923 5656.02659999999 7152.3705 1302.14254545455 3318.21846153846 17895.1949722222 1747.38975524902 658.866550221163 524.780064582825 2421.40287379215 853.023645401001 1805.85666666667 3396.86999999999 [M+3Na-2H]+ 151.084 76 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M218T302_1 0.0643784624685148 0.000295182204950267 0.00216450216450216 0.00157891591610568 0.00627572181209666 1 1 1 1.74448828191264 Sc:V_S 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 0.105846139457287 0.000318623198536215 0.00216450216450216 0.00167025900963488 0.00627572181209666 1 1 1 1.54166448883409 Sc:V_S 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 0.119351868710644 0.000113473589365626 0.00216450216450216 0.000798692849049538 0.00627572181209666 1 1 1 1.5638954462079 Sc:V_S 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 0.0985363974198214 0.000365361951425019 0.00216450216450216 0.00183649442620947 0.00627572181209666 1 1 1 1.70128436003456 Sc:V_S 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
M218T413_1 0.161229813321106 0.000144060520213196 0.00216450216450216 0.000946212031366788 0.00627572181209666 1 1 1 1.33394718933319 Sc:V_S 0.214510381701275 0.222969565165565 down 2811 M218T413_1 217.997549151961 217.994880897993 217.998581620762 412.545 411.025 415.296 14 14 4937 14927.0635 1913.5152 10059.52091762 17244.0600000001 21343.7545 18754.10503125 15804.3196 15459.2016666667 17782.6558636364 15746.7401058799 15202.9563191732 10952.0493333333 21408.6571428571 11231.6242145739 15840.925491333 23613.9807128906 13029.5784 11172.7061764706 31476.4285714286 9111.23735294118 3349.79474954044 2608.73944450827 1686.8235168457 5564.95849331943 5646.44139500668 4771.67320251465 55 1 111 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M218T413_2 0.241795608152534 0.0255864281903996 0.025974025974026 0.0492904532581564 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.19289220928091 Sc:V_S 0.146737877837336 0.0270937415719266 down 2829 M218T413_2 218.124141038685 218.122137527616 218.124879820325 413.314 409.129 416.015 26 26 34872 37496.4525 11420.1124375 64863.9999999998 16783.959 17796.6649 7968.39100000002 32587.9091176472 37761.6070000001 43260.8806 42637.9626315791 40453.8487500001 41403.6929999999 43046.6117647057 51141.8628571429 62909.5984999998 177466.135304348 31264.2094117648 17982.48 72674.9766666668 37339.1081052631 9176.02708695653 9700.90941176471 74162.7533333334 1622.97600000001 23441.4938888889 33221.3266666667 55 12 156 TRUE FALSE 0 0 1 0 - - - - - - 1 4-(γ-glutamylamino)butanal GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH 1 3,6,8-Trimethylallantoin C16362
M218T425 0.0410893909921373 0.000594920922887311 0.00216450216450216 0.00262663599470247 0.00627572181209666 1 1 1 1.75688345176038 Sc:V_S 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 - -
M218T430 0.0865933689562559 0.000108648814381054 0.00216450216450216 0.000772767157095013 0.00627572181209666 1 1 1 1.66897087143633 Sc:V_S 0.0765675454006976 3.00378064770272e-08 down 2820 M218T430 218.065198026542 218.064686991405 218.065703434195 430.1075 428.309 430.922 20 20 41414 28675.6585714285 44911.7519999999 50784.0239999999 193957.510095238 56637.404 35066.5963636363 59527.6738571428 54361.5233333335 48598.1726852417 48646.4842105264 50415.2399999998 50894.2523809524 47087.9814285715 43397.359090909 76647.0036842105 59240.6921052632 102485.998136364 115648.116287671 238342.901176471 134509.225681818 16463.0150588235 13348.3156199736 13454.0746680366 17785.7795343814 12747.8570053998 13993.9069959852 [221][M]+ [M+K]+ 179.095 [M+H]+ 217.055 56 5 1087 TRUE FALSE 0 0 1 0 - - - - - - 6 6-(hydroxymethyl)-7,8-dihydropterin;phthalate 3,4-cis-dihydrodiol;4-fumaryl-acetoacetate;4-maleyl-acetoacetate;O-phospho-L-homoserine;L-threonine 3-O-phosphate AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE;CIS-34-DIHYDROXYCYCLOHEXA-162-DIENE-;4-FUMARYL-ACETOACETATE;4-MALEYL-ACETOACETATE;O-PHOSPHO-L-HOMOSERINE;L-THREONINE-O-3-PHOSPHATE 12 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate;D-Glucose;2-Amino-2-deoxy-D-gluconate;2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine;Dibenzothiophene-5-oxide;4-Maleylacetoacetate;4-Fumarylacetoacetate;2-Hydroxy-5-carboxymethylmuconate;cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate;3-Carboxymethylmuconate;(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate;Phthalate C04690;C02264;C03752;C01300;C21149;C01036;C01061;C04642;C04783;C05592;C06318;C18314
M219T120 0.102498531477652 0.0127961905325075 0.025974025974026 0.0280001511428793 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.43620880234802 Sc:V_S 0.296164337948215 0.233184496039386 down 2847 M219T120 219.004409871528 219.00393972061 219.005207987021 120.1945 105.464 137.412 30 22 14480 33298.002028169 7179.05661379907 35172.06 10812.9266470588 23629.858 7562.59975793227 38909.1054545455 28765.4663939394 51033.8119354839 55742.479704918 33293.2120526316 32154.9722352941 28622.8135666667 26576.5378064516 111081.540227273 315525.996409091 20979.8249047619 26278.107625 52412.3971111111 8354.19311999999 4006.51824556548 1299.92378571428 37474.3538974359 5600.17236032794 1718.86061538462 16572.3421690141 [M+Na]+ 196.015 [M+H]+ 217.997 139 1 125 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M219T302 0.0749503906745671 0.000395211784846595 0.00216450216450216 0.00193846681453542 0.00627572181209666 1 1 1 1.71168621985186 Sc:V_S 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 - -
M219T366 0.144350495106574 0.000690523780814058 0.00216450216450216 0.00292452741031372 0.00627572181209666 1 1 1 1.47517073494476 Sc:V_S 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 4.68000292228406 0.000218915455217796 0.00216450216450216 0.00126975284015571 0.00627572181209666 1 1 1 1.26423365597362 Sc:V_S 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 0.060284855846298 2.52662121309544e-05 0.00216450216450216 0.000285629669253491 0.00627572181209666 1 1 1 1.83855144248413 Sc:V_S 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
M219T416 0.0286055243997705 0.00977240760602606 0.00865800865800866 0.0225486739101987 0.0193705438234458 0.944444444444444 0.735416666666667 1 1.56096864803798 Sc:V_S 0.0820716865993124 1.88735127870459e-08 down 2855 M219T416 219.069060164459 219.066693633245 219.071545007187 415.933 413.324 417.828 20 20 134913 214248.984980657 186587.009758582 3719.76466666668 20872.9376470589 8623.82857142858 9436.3708 8541.57010000002 9363.1255384615 9992.95439999999 9458.80650000002 9087.40499999994 10316.6225 10739.7942142857 9290.66000000006 316096.559823843 405175.688288762 10858.24 448658.493492713 244254.023134672 12470.64 8646.216 3954.81923076923 5337.54299999999 15818.037 10154.2399999999 12039.0735294118 [220][M+1]+ 14 3 402 TRUE FALSE 0 0 1 0 - - - - - - 1 2-(2'-methylthio)butylmaleate CPD-19478 1 Thiabendazole C07131
M219T417 0.0782456243994799 1.92952758418762e-06 0.00216450216450216 5.13245606499861e-05 0.00627572181209666 1 1 1 1.75461839126278 Sc:V_S 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
M219T467 3.05020461839087 3.57633904188152e-05 0.00216450216450216 0.000361228677967363 0.00627572181209666 1 1 1 1.10868303722921 Sc:V_S 0.196622186731604 0.0565527195673992 up 2869 M219T467 219.133348330035 219.132257199581 219.134122736146 467.072 462.127 482.741 35 26 24201 31088.3455813953 37459.9280434783 42931.8127586207 20180.3814814815 34122.2546666667 24871.7528571429 39022.8431739129 64189.2159999999 64486.0453809522 77078.2750500001 73983.6955000001 60570.7478095238 57790.0417142855 69478.8814285715 24201.411975 17907.2006129032 32438.9159701492 24000.9735483871 10590.82 22602.2355405405 124697.0445 108996.009047619 69628.3674999998 109865.244 107946.19696 99326.6281111113 [M+Na]+ 196.139 [M+H]+ 218.121 37 10 155 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M219T493 0.408853924779682 4.92327038747512e-05 0.00216450216450216 0.000448442663539588 0.00627572181209666 1 1 1 1.0213136267887 Sc:V_S 0.130754194334277 0.0646155476359298 down 2875 M219T493 219.169985475828 219.169504284933 219.170601307576 493.41 488.167 498.32 26 26 14323 102307.417 60264.3903448277 120700.295896552 59320.1279999999 107675.931461538 83149.1719200001 117872.285135135 103861 132912.05 134353.312853659 125596.709939394 96797.4750000001 104999.503448276 126873.543333333 113178.511895833 113356.572918919 147383.424837209 153333.971047619 92808.3722535213 113467.776923077 127320.499380952 74147.2309090909 66375.1466666667 94290.652173913 75118.2299999999 66847.9888695654 [225][M]+ 144 25 314 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M220T112 0.215071243889444 0.00447199499657102 0.00432900432900433 0.0121117818877414 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.03532067103326 Sc:V_S 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
M220T119 0.0462371117862727 0.00265982693020387 0.00216450216450216 0.00806384353233803 0.00627572181209666 1 1 1 1.85734655339343 Sc:V_S 0.414787335874832 9.08287148990076e-08 down 2902 M220T119 220.135989497004 220.132419051164 220.136886601752 118.9525 107.991 127.061 20 19 22895 14632.723 11422.1415263158 11748.7455 5135.34455 17069.6621052632 4879.37476 13628.93 16401.0471428572 15685.7851428571 11607.0115 10724.5638461538 5935.92885714286 8514.024375 23041.0112533569 41633.4429464286 12779.69825 125265.195219494 97749.65 18574.63695 29346.3797368421 9467.56123352051 7632.24709415436 8581.97808498806 10419.8402442932 6605.23029609963 284.944400000002 181 3 95 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pentahomomethionine C17229
M220T303 0.305432677639934 0.000409221473652262 0.00216450216450216 0.00199057379633001 0.00627572181209666 1 1 1 1.01444860840594 Sc:V_S 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 0.245820328664609 0.00252630809970982 0.00432900432900433 0.00774089244938451 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.20969749074571 Sc:V_S 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
M220T339 0.156100498037076 0.00135833888309814 0.00432900432900433 0.00481168733009486 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.40535790640804 Sc:V_S 0.188434975539431 0.180794161567972 down 2881 M220T339 219.976576833114 219.974463340601 219.978267395576 338.708 320.462 352.076 36 25 7110 4226.61514999998 14309.570625 14785.257 11066.18475 7939.51200000003 6798.79038461538 8716.93277777777 6445.82399999996 5554.78885714286 4841.47279999997 5394.76299999996 5435.11153846154 6725.13073333334 5177.388375 15234.5624 2768.36923076923 16451.3011764705 18440.1621578947 19206.1266666667 22677.80625 1840.95384928385 1278.79077777777 3159.5605 9624.66466666666 1801.09090909091 2655.6 136 1 28 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M220T415 0.0499885169211138 0.000589130562953779 0.00216450216450216 0.00260881658329476 0.00627572181209666 1 1 1 1.6484746327986 Sc:V_S 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 - -
M220T467 2.75119421450895 8.0260265093585e-05 0.00216450216450216 0.000631183904150688 0.00627572181209666 1 1 1 1.06074882006544 Sc:V_S 0.237627737756849 0.0168723994729326 up 2905 M220T467 220.136408900392 220.134577456228 220.137809959015 466.811 462.127 485.039 25 22 3093 3357.14789473685 7619.77053061225 6226.08811764707 8837.13106079102 3389.97714285714 10205.3673609683 5074.40761904762 6916.4613773585 8735.89296000002 10437.6774736842 9596.18352941174 6793.24407142855 6611.76899999998 8490.19736842108 3093.06079166667 2965.26176175204 2491.54689473684 1344.98999999999 2600.71369280134 2746.27868749999 12976.66 12033.2403333334 8374.5 13133.6388888889 11321.2405263158 11150.2553571429 [M+H]+ 219.12 64 1 96 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M220T88 0.181363918545702 0.00572112301341967 0.00216450216450216 0.0147055625860899 0.00627572181209666 1 1 1 1.15374143098265 Sc:V_S 0.408997486856483 0.197412094045282 down 2903 M220T88 220.136221553186 220.132048246257 220.137029254206 87.9085 83.359 90.856 14 14 6032 7430.09299954501 5733.01751708984 4422.21187499999 964.560000000001 7063.628 7083.73602512905 13105.0899534884 15373.5136111111 10772.9475 8624.95555114746 5800.912 7263.55480194092 5791.66756521739 16572.1494193548 9653.761 4436.75911944845 16380.05 41410.953 5548.36834782609 18336.3151304348 7651.57838322566 8111.17809677124 5320.40438842773 4855.43590291341 5984.88372240569 6333.23991570106 [M+Na]+ 197.149 88 5 67 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M221T201 3.3861760460621 0.000107372354161487 0.00216450216450216 0.00076781721169542 0.00627572181209666 1 1 1 1.16436039740638 Sc:V_S 0.207421736708103 0.198761354234368 up 2936 M221T201 221.116573374541 221.114744886514 221.117490728241 201.214 198.444 206.023 15 15 3855 6064.68585714286 6225.2390238444 7678.42028372628 4585.14056396484 6191.48349728792 9586.28225402832 9242.24571428573 8194.88730434784 8540.96476190476 12445.298 12332.5609210526 11438.1115384616 7390.78888888889 8646.85018421053 5970.84683286227 4415.68338012695 5018.91498247782 3312.13783836365 2586.32315444946 4947.14661499023 32877.4845 27798.048 10335.4543157895 16950.9791304348 14418.9617222222 19013.866 99 3 284 TRUE TRUE 1 score{0.9988}adduct{(M+CH3COO+2H)+}name{D-Alanyl-D-alanine (D-Ala-D-Ala)}labid{L0229} 0 1 1 D-Alanyl-D-alanine (D-Ala-D-Ala) HMDB03459 Organic acids and derivatives C00993 923-16-0 5460362 0 - - 4 Precocene;Flossonol;1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene;X-Trp C09018;C09928;C12263;C01365
M221T253 0.115422312809191 0.00514265199526616 0.00216450216450216 0.0134749631175271 0.00627572181209666 1 1 1 1.33766608789641 Sc:V_S 0.512900298685514 0.255505445285259 down 2915 M221T253 220.893741592486 220.892554714644 220.894359718093 253.251 245.225 260.761 23 18 5696 16943.801 5480.58890493293 37803.6401860465 23257.6407714286 12991.5947096774 7458.93133333333 8186.64980000002 9910.27140000001 30719.5106086957 18744.24308 16880.4208695652 13460.8570625 18324.83 34436.0691136364 45677.7948529411 92004.5216761998 10614.9975289737 9052.05221052628 30319.1036571428 8705.38946285763 11141.944535539 7447.32339477539 7412.71222222223 10765.1344752456 8656.03349266983 7296.99475 [M+H]+ 219.881 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M221T262_2 0.192698674154141 0.000398289600302947 0.00216450216450216 0.00195081088080073 0.00627572181209666 1 1 1 1.30728186895599 Sc:V_S 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 0.0755122620752307 0.000231080084363376 0.00216450216450216 0.00131120103854257 0.00627572181209666 1 1 1 1.49281075507822 Sc:V_S 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 0.0852610401412129 0.000841936138516787 0.00216450216450216 0.00336258427200477 0.00627572181209666 1 1 1 1.63326889644353 Sc:V_S 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 0.130386289123626 0.00113637674796437 0.00216450216450216 0.00421995623051709 0.00627572181209666 1 1 1 1.49785659219012 Sc:V_S 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
M221T307 0.165410760134787 0.00399162509832452 0.00432900432900433 0.0110422438308239 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.17889595350616 Sc:V_S 0.437196238805039 0.0719803083567081 down 2926 M221T307 221.054771051974 221.052982749105 221.055391180751 307.006 295.024 310.275 31 26 233353 303661.175999999 80893.0671428571 269146.77368421 209719.48992 217113.98731579 60896.3746153847 1099226.94631579 1117429.21452631 711706.830749999 576965.188499998 579758.103714285 847224.811666668 742800.127499997 102849.449733333 1340362.1445 1472623.0545 670221.874500001 200060.987263158 1169351.0568421 383827.054 134806.304285714 103387.009090909 84128.608695652 40456.3084210526 38913.7401764705 55074.3733333333 [228][M]+ [M+H-H20]+ 238.06 35 2 298 TRUE TRUE 0 0 1 0 - - - - - - 1 mimosine MIMOSINE 3 L-Mimosine;Clavaminic;Dacarbazine C04771;C06660;C06936
M221T324 0.276340116541118 0.000552454638040289 0.00432900432900433 0.0024876327764993 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.08860249639876 Sc:V_S 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 0.278198880899736 0.00207587969629882 0.00216450216450216 0.00664292803195025 0.00627572181209666 1 1 1 1.11976357557756 Sc:V_S 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 - -
M221T327 0.308969167631182 4.55695212307904e-05 0.00216450216450216 0.000427604965052398 0.00627572181209666 1 1 1 1.15614066024884 Sc:V_S 0.175625931745175 0.14806519665207 down 2916 M221T327 220.90076030762 220.899559707136 220.902282770503 327.167 322.422 344.287 36 26 9717 22020.7330588235 15909.9421764705 19778.2764705882 17449.2562941177 14346.3487333333 14638.8157142857 21220.6139999999 14922.952 18405.5386666667 22081.9678333334 16259.8153846153 12974.9285714286 16375.905 15516.7423529412 20347.6428571429 22840.9935714285 18484.9905882353 12185.65 13272.4666666667 34499.8999999998 12346.8066428571 6129.00030769231 9266.62799999998 8642.01036363638 7973.59789473682 8140.53604999998 [M+H]+ 219.894 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M221T34 8.78472191993392 1.44603988591377e-06 0.00216450216450216 4.20819082640797e-05 0.00627572181209666 1 1 1 1.52396649617705 Sc:V_S 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 6.92971193882526 0.000176953883328381 0.00216450216450216 0.00109554860784191 0.00627572181209666 1 1 1 1.34694875904466 Sc:V_S 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
M222T263_1 0.211145920854331 2.58759935008812e-05 0.00216450216450216 0.000289024324643249 0.00627572181209666 1 1 1 1.27927621711259 Sc:V_S 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
M222T307 0.112233777828455 0.000646790559767885 0.00216450216450216 0.00278444401727976 0.00627572181209666 1 1 1 1.4066751121095 Sc:V_S 0.438188821103333 0.055124611058929 down 2946 M222T307 221.556276896341 221.555177911458 221.556987832537 307.358 296.029 310.275 27 26 43840 49341.4039999999 17583.7982352941 42030.998 28570.785882353 53278.6880487805 8128.7545 187366.044210527 173273.157 124455.55875 90333.2721176469 92459.9986744185 121781.873157895 124544.6325 17763.3298125 226731.399105263 248996.3496 103586.043 37830.8989999999 201730.556842105 60369.3310000001 16847.86675 17626.6195238095 12873.3889411765 3081.99818181819 4865.45714285712 5770.8866153846 [M+Na]+ 198.575 [M+H]+ 220.557 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M222T324 0.276433578908523 0.000202918368357342 0.00216450216450216 0.00120551356449226 0.00627572181209666 1 1 1 1.00947883906854 Sc:V_S 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
M222T342 0.183836706752338 0.00308847771242119 0.00432900432900433 0.00907327148049373 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.21620482979766 Sc:V_S 0.397348945628924 5.12940354687894e-07 down 2950 M222T342 221.992282686604 221.991564890582 221.995606453383 341.512 327.142 347.864 25 24 9427 25342.3652692522 46625.6122702703 42219.1308 43065.1114054053 29037.2678571429 27399.2757142856 656.454599999998 15857.72925 15671.2227428572 13235.742 15774.0624 12655.6764583333 14832.307826087 15919.297826087 11630.8071666667 23589.1152941177 25156.20525 75345.4164000001 56241.3640270271 38235.0745 13453.384 15326.46375 7672.91962500002 18793.0322509766 13933.791 9906.37966666665 171 6 19 TRUE FALSE 0 0 1 0 - - - - - - 1 fosmidomycin CPD0-441 1 2,4-Dinitroaniline C14713
M222T411 8.88215767163871 2.91141440159079e-06 0.00216450216450216 6.75138049694337e-05 0.00627572181209666 1 1 1 1.5580773744208 Sc:V_S 0.172746809171476 0.172207350577928 up 2963 M222T411 222.132960004607 222.131272338388 222.134594635407 411.475 409.496 412.878 20 20 21672 20600.4584210526 16885.4421052631 17661.0012222222 10507.342 10599.1735294117 14722.773 5822.45024999999 7810.043125 9032.90850000003 8246.788 8883.0963157895 5702.20538461537 7447.66941176472 7559.60952380953 4117.14659999999 6011.82214285712 5734.24384615383 4977.75652173913 2144.27200000002 4938.71249999997 37112.6067352295 42104.3049494425 35866.7066955566 61640.5755748749 93364.4601111779 70887.1736966647 111 2 148 TRUE FALSE 0 0 1 0 - - - - - - 1 dihydrozeatin CPD-332 4 Dihydrozeatin;Dimethylenetriurea;Diethyl;Diethyl C02029;C06385;C04586;C04587
M223T224 3.61636899877228 0.00410230733714617 0.00865800865800866 0.0112873455096718 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.1512415702941 Sc:V_S 0.194289793430574 6.33710765972229e-08 up 2980 M223T224 223.028195247634 223.027592140882 223.033338634886 224.4695 213.303 231.302 16 16 3759 2202.51806753653 1236.328 1692.84158216204 1837.96741210938 2122.4736328125 2532.94387817383 7133.04163636363 12465.222 14644.69875 13181.7913043478 12032.9352 11502.987 12758.0701538462 13385.9760714286 1216.16196143109 1081.00158275257 534.515866960798 6698.61499999999 972.679662704468 1460.05191450853 6678.12000000001 13533.0616666667 12195.0549 15389.0488888889 7539.81282608695 12438.2403529412 [M+K]+ 184.071 174 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M223T29 0.286162563520863 0.000285179938110656 0.00216450216450216 0.00153378798369944 0.00627572181209666 1 1 1 1.09673029433097 Sc:V_S 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 3.85575943012615 0.00592530413376161 0.00432900432900433 0.0151012834398818 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.27289183371109 Sc:V_S 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_1 0.200193972292193 0.000678048259897663 0.00216450216450216 0.00288415824588163 0.00627572181209666 1 1 1 1.38510824623948 Sc:V_S 0.260866407802674 0.176520617941284 down 2971 M223T327_1 222.899348972332 222.896469232922 222.901274679853 326.72 322.871 336.554 25 24 2616 3514.06181818183 4641.69600000001 4691.73 3488.77523076925 3685.56999999999 3240.74178571427 5818.21799999998 4816.21538461538 3748.68266666666 6020.7342857143 4660.76999999999 2725.28900000001 3713.02328571428 3279.26615384616 5830.48615384614 7027.2975882353 4993.86562499998 2817.92 2403.75000000001 10133.4246666666 3621.05117647059 1237.68 2142.2429032258 623.157062237079 656.270057091346 772.855699999996 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Arsonoacetate C06550
M223T46 0.010829967640458 0.0189666841559746 0.00216450216450216 0.0385664658633333 0.00627572181209666 1 1 1 1.59459740718048 Sc:V_S 0.162402155761206 0.069935143273081 down 2974 M223T46 222.981273050711 222.980120533 222.98187955905 45.6985 40.048 48.018 14 13 65360 6782.7736 734.020471572876 7633.08 1808.77868304045 2191.11040778782 683.740222433339 6286.4155 6008.76876923077 6971.43176923077 6597.55896296296 8458.63423529412 8544.74584615385 8791.18688235294 6550.3565 26144.5976470588 273239.420647059 1923.70805740356 1295.16200119019 17197.7727380952 1470.20442630934 725.151500204335 144.086754011071 1142.70949433067 1111.56658692793 513.759812064793 602.003750937326 79 1 202 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M223T91 5.18503355091464 6.85908593859891e-05 0.00216450216450216 0.000565117542958006 0.00627572181209666 1 1 1 1.32509573424214 Sc:V_S 0.184769197181192 0.116174915360976 up 2995 M223T91 223.143528571104 223.142787752816 223.144989620269 91.2575 85.153 116.435 22 22 6488 8280.27664502462 2087.13092307692 7868.23329856179 3612.68497297297 6840.89769099309 3100.6662631579 5607.95775 8203.33485714286 9352.85471428572 7679.55882352941 9650.27372727273 10159.7264146341 10022.572 8958.432 2819.05580645161 1129.30914285714 3527.50135294118 2748.84057692308 2347.184 2690.03106666667 21593.5426956522 34823.4517647059 12494.6592105263 8326.33361538974 12359.8370625 17065.2752941177 [M+CH3COO+2H]+ 162.111 88 2 97 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M224T146 0.268173449338355 0.0112402552838836 0.00216450216450216 0.0252149745034572 0.00627572181209666 1 1 1 1.14160028022486 Sc:V_S 0.553426204917992 0.259774477006208 down 3016 M224T146 224.112630666963 224.106493888615 224.119588084364 146.301 137.698 168.001 17 17 2050 4834.38987833659 2565.6475 4353.97023213704 1185.97333333333 3769.8162495931 5722.97684433881 6462.90000000001 6344.36309677419 2748.56642857143 3922.095 1309.0136 1683.088 3688.73616666667 7496.19744642857 12125.9299047619 9925.70429166667 3544.544 4849.84508695652 4791.85742378235 7093.47731221517 6593.62314285715 6921.32631578948 4255.72967529297 10395.6932380952 4542.91262105306 889.2 [M+H-H20]+ 241.115 21 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M224T301 0.222212880758365 0.00307091156350734 0.00216450216450216 0.0090332666950541 0.00627572181209666 1 1 1 1.33472354292771 Sc:V_S 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 0.148570946914615 0.000111063741534132 0.00216450216450216 0.000784250095625698 0.00627572181209666 1 1 1 1.41061620863724 Sc:V_S 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 0.237037020657061 0.00156725142989692 0.00432900432900433 0.00536697091807234 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.13101523874026 Sc:V_S 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 0.211768450288714 0.00084481172369107 0.00432900432900433 0.00337150422112556 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.24240451128819 Sc:V_S 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 0.213140331705406 0.000166419727738143 0.00216450216450216 0.00104868418380085 0.00627572181209666 1 1 1 1.25068663607937 Sc:V_S 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 8.51548687435462 5.74533579805349e-06 0.00216450216450216 0.000103760234988809 0.00627572181209666 1 1 1 1.48889657929038 Sc:V_S 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 0.0978355847539518 0.0169419309032005 0.0151515151515152 0.0351732794682904 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.24963206250202 Sc:V_S 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
M225T38_1 0.0371826272535824 0.000212761796750621 0.00216450216450216 0.00124326065824903 0.00627572181209666 1 1 1 1.90593180649907 Sc:V_S 0.112778310856877 0.095026280675843 down 3030 M225T38_1 225.03205506692 225.022743921907 225.03355627997 38.299 34.427 45.803 16 15 26403 1799.55175 1217.3435256958 1586.382 587.178126942028 2364.78895430131 709.15 5145.41733333333 6802.16408333334 5008.31485714286 6227.0125 6211.53846153846 6538.27714285714 6431.117 6356.21714285714 44942.4444444444 34538.3384615385 7116.76331641457 2556.24027460272 4790.27878639915 11132.9866666667 485.433330535889 487.426026662191 3185.692 362.619659423828 174.859265414151 496.922111858021 [M+K]+ 186.068 8 0 0 FALSE FALSE 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
M225T409 0.0711733186100824 0.000224850961789218 0.00216450216450216 0.00128727329525023 0.00627572181209666 1 1 1 1.80368567340437 Sc:V_S 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 0.199531826004808 1.94684487771811e-05 0.00216450216450216 0.000239175080745369 0.00627572181209666 1 1 1 1.24442616109283 Sc:V_S 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 0.0703860758406872 0.000477061996188068 0.00216450216450216 0.00223103336880792 0.00627572181209666 1 1 1 1.61565365440284 Sc:V_S 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 - -
M226T326 0.181068508753243 0.00177521002939079 0.00216450216450216 0.00591083101544819 0.00627572181209666 1 1 1 1.21938307848167 Sc:V_S 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 - -
M226T409 0.220833583822118 2.57365969504358e-06 0.00216450216450216 6.21324785105284e-05 0.00627572181209666 1 1 1 1.24934626706583 Sc:V_S 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
M226T480 18.6789069088113 3.10675549819411e-05 0.00216450216450216 0.000326709520503293 0.00627572181209666 1 1 1 1.73639360074616 Sc:V_S 0.750192336700613 5.12545736144081e-08 up 3056 M226T480 225.987957228973 225.985847299088 225.989210655434 479.874 475.876 497.452 17 16 3456 5247.80599740835 2614.01218355619 4613.58387586806 875.840000000007 4783.50891817533 4640.24539654071 4109.34281818183 9024.25909090908 9599.08209523812 15468.8706666666 12785.4421034483 26087.3517272727 34642.1036769231 3892.09043478261 1507.24866666667 1666.88551548549 2803.59580078125 2615.80584482046 1959.71755763463 2991.77947998047 24571.2565384615 31667.5182307692 9839.72000000002 10450.7945555555 12237.2307692307 24252.4135526316 [M+Na]+ 202.995 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M227T169 0.374879716601205 0.00035229447918656 0.00216450216450216 0.00179226576884309 0.00627572181209666 1 1 1 1.0610534568216 Sc:V_S 0.211750676956076 0.147138229322191 down 3105 M227T169 227.174596935423 227.173148304724 227.177412646673 168.599 164.545 188.411 25 24 2734 10174.749 9817.75542857142 11001.3833333333 9097.26636363637 14393.525 8845.72118181818 13976.5564146342 8486.13712499999 9700.08219627098 10349.4116190476 7379.90505263158 8251.4193548387 7593.15172222221 9527.85594117648 10292.6336613705 10557.0048571429 11022.2630625 9976.3192173913 8835.19833333333 10105.602 4863.34588235293 4089.4344 5588.665 4468.4197037037 8190.99000000001 8429.8127857143 9 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 1,8-Diazacyclotetradecane-2,9-dione;Cyclo(L-leucyl-L-leucyl);Ethambutol C04277;C20514;C06984
M227T219 0.276717793163398 0.00139151343594033 0.00432900432900433 0.00489823280550431 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.06906264425962 Sc:V_S 0.333713503555199 1.6339321211043e-08 down 3109 M227T219 227.211002531749 227.208138709795 227.213987381791 218.681 213.214 233.912 14 13 708 1550.68943023682 383.273999999998 2149.40093994141 1200.58350118001 2993.24444444444 1669.56062534877 2018.62705882353 1580.2112487793 1719.75646651419 2157.87726907169 1844.4162 565.920000000001 1131.17538461539 2060.20147346048 2953.70487874349 2466.72024536133 2523.24044444444 1927.72772727273 1731.80380952381 740.672000000001 3246.78003411544 1170.70333333333 2201.9319709329 1397.5 1282.41341666667 878.811000000001 161 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M227T275 0.142468055750851 0.00629378505350371 0.00865800865800866 0.0158585578384147 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.3746550750802 Sc:V_S 0.368354903497695 0.0819849052438712 down 3091 M227T275 227.085555747009 227.076060021251 227.089379244315 274.946 257.397 275.801 24 20 28278 27287.414 3759.88799999999 38646.0213750001 18670.7188235294 17599.6990509033 17266.9265921456 22816.575 12691.3483125 7400.58222222225 14014.2638461539 13743.2456451613 9370.30655000002 8281.07230769233 12012.511 38166.4319473684 106896.170375 8248.62905263159 34587.981 51313.339 20788.0046343122 2052.77 10037.2254507882 24035.9987999999 17318.2120605469 7362.32682291667 1999.36500000002 [M+Na]+ 204.091 15 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 7 L-Tryptophan;D-Tryptophan;Tryptophan;Ethotoin;Vasicinol;Idazoxan;Nirvanol C00078;C00525;C00806;C07839;C10743;C10968;C14916
M227T302 0.0797191081539021 0.000282570943386596 0.00216450216450216 0.00152254197130899 0.00627572181209666 1 1 1 1.5210954403734 Sc:V_S 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 - -
M227T312_2 0.279057665375588 0.000850804995861727 0.00432900432900433 0.00338943724451326 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.15330096199673 Sc:V_S 0.401588840271935 0.29492429374702 down 3088 M227T312_2 227.056392846935 227.05361696887 227.05873160047 312.174 301.152 318.786 32 26 8544 44880.5583333334 22096.3358823528 58888.9090196079 30923.9586 30568.5434615385 32465.7895434783 35525.5565 13769.7560588236 26990.376 32553.2025 18032.2156666667 32241.1756470589 41642.601 51994.0702083335 70379.4370819672 58137.2314285714 60070.7028125 22092.1210499999 81283.2726296297 46369.6283265306 15322.368 20686.38 22876.1715897436 65741.683137255 19147.2445238095 27900.5921052631 38 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 prephenate;isochorismate;chorismate;cyclogutamate PREPHENATE;ISOCHORISMATE;CHORISMATE;CPD0-1276 5 Chorismate;Prephenate;Isochorismate;Peganine;Antipyrine C00251;C00254;C00885;C10733;C13244
M227T39 0.0450405886126632 0.00162941263132348 0.00865800865800866 0.00552412784380705 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.8046137499079 Sc:V_S 0.0759997842010736 0.0694370966338518 down 3087 M227T39 227.047693750733 227.039943194439 227.048801420087 38.8935 36.514 58.484 28 21 89856 3917.46 2928.18633333333 5213.14361538462 2399.7 2663.96325 1327.02974700928 29121.1138888889 26552.111 32114.368 29844.7895737705 26928.7796666667 27243.6 26034.0465 26391.1338333333 131288.352631579 151141.240722222 26134.320625 8801.575 7155.04800000001 39333.0488888889 1314.14183092117 305.706976572672 12906.2072727273 348.594399770101 1462.05531056722 4683.101 8 3 484 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 cis-2,3-Dihydro-2,3-dihydroxybiphenyl;Butylidenephthalide C06589;C16924
M227T458 0.219732741816771 0.000457014588529683 0.00432900432900433 0.00216396315640092 0.0108613111173931 0.972222222222222 0.874305555555556 1 1.08097048784669 Sc:V_S 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
M227T479 3.49893848809503 0.00280083492393527 0.00216450216450216 0.00838752322993047 0.00627572181209666 1 1 1 1.09629340220507 Sc:V_S 0.67700847043543 0.296667938505055 up 3080 M227T479 226.987169400529 226.986354803494 226.987974990368 479.172 475.876 488.045 14 13 1702 9357.33865356445 3271.30042034647 9152.69119262695 6239.98968505859 6290.01992797852 7832.56149291992 1178.54545454545 6448.64240112305 4397.98378571428 5460.92970000001 5810.1615 11028.8097391304 11485.3296551724 812.499999999995 7279.50370605469 8016.12091299204 5215.81761724299 5764.91673660278 4255.70885009766 7272.81729858398 10778.802244898 11528.8720909091 7237.35196969696 4839.01157894738 5741.696475 6620.0349 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1-fluoro-2,4-dinitrobenzene CPD-8983 1 Tetranorbiotin C20385
M227T64 0.03404270613893 4.69116030846465e-05 0.00216450216450216 0.00043462546687643 0.00627572181209666 1 1 1 1.79057822205028 Sc:V_S 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
M228T209 0.188936109246882 0.00288274406818716 0.00216450216450216 0.00858709672923833 0.00627572181209666 1 1 1 1.29443560025467 Sc:V_S 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 0.188643827249283 3.09707443782677e-06 0.00216450216450216 7.00236618567873e-05 0.00627572181209666 1 1 1 1.22056811951762 Sc:V_S 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 0.225003219941649 0.00568284707957884 0.00216450216450216 0.0146263645172085 0.00627572181209666 1 1 1 1.14514049064316 Sc:V_S 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 - -
M228T31 0.238773517611131 0.000105861649659563 0.00216450216450216 0.000760302635948369 0.00627572181209666 1 1 1 1.25025961727023 Sc:V_S 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 - -
M228T33_2 0.143125818393416 3.93716135512181e-05 0.00216450216450216 0.000386710159165975 0.00627572181209666 1 1 1 1.52663133958526 Sc:V_S 0.0582877507906481 0.01175230915512 down 3142 M228T33_2 228.19527035263 228.194242344386 228.195794105067 33.132 31.742 37.035 25 25 64422 37032.5384615385 54108.2209411765 34014.055 32513.4055555555 45671.0388888889 28870.4991111111 36830.839 35868.5662222222 34038.4959444444 31137.4278947369 34509.6075 36701.2992 32676.84175 36065.811 123807.03 119122.189815789 40914.7036842105 70232.1382931034 74039.9466666667 47308.4244 15337.0677272727 21154.4048571429 22844.9842894737 13298.964 14061.9745708042 10866.6548 [239][M]+ [M+H]+ 227.188 34 2 116 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M228T374 0.1760366683108 0.00216299516116155 0.00216450216450216 0.00685013542842129 0.00627572181209666 1 1 1 1.23487594380654 Sc:V_S 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 22.5992979587214 3.3851842710005e-05 0.00216450216450216 0.00034789870169714 0.00627572181209666 1 1 1 1.7605045424723 Sc:V_S 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 0.237347650225626 0.000539834033681862 0.00216450216450216 0.00244644407579677 0.00627572181209666 1 1 1 1.14460001931731 Sc:V_S 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 - -
M229T307 0.104864535159366 0.0180352253380151 0.025974025974026 0.0369836006545682 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.26487502384332 Sc:V_S 0.325450665554509 0.110728495785041 down 3165 M229T307 229.100344153367 229.099206254392 229.101183399301 306.9865 294.096 310.976 36 24 62708 28033.5326315789 20671.7061617647 28521.081 30903.2496774193 21842.595 12991.0829315186 47157.1064285716 38308.7970588235 54803.7965789474 53955.5144999998 54065.7492631577 66023.4631111113 69877.5660000001 98754.1114626867 322761.002098361 452288.10319149 61703.2315789473 13953.63125 106061.900388889 40199.8655882352 14884.7132247122 29593.1496885246 48804.0756111111 17665.9697307692 34899.8042105263 29640.6544736842 35 6 258 TRUE FALSE 1 score{0.9988}adduct{(M+CH3COO+2H)+}name{Norharmane}labid{n00540} 0 1 1 Norharmane HMDB12897 Organoheterocyclic compounds C20157 244-63-3 64961 0 - - 7 Chrysene;Benz[a]anthracene;Benzo[c]phenanthrene;Acepyrene;Triphenylene;trans,trans-1,4-Diphenyl-1,3-butadiene;1,4-Dimethylphenanthrene C14222;C14317;C19197;C19314;C19541;C14761;C19407
M229T391 6.21839297434887 2.12831057196495e-06 0.00216450216450216 5.43968421621563e-05 0.00627572181209666 1 1 1 1.29751107850066 Sc:V_S 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 0.174415435584542 7.02527290439803e-05 0.00216450216450216 0.000572788720783687 0.00627572181209666 1 1 1 1.37064540642881 Sc:V_S 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
M229T44 3.11934835521341 3.19257136576187e-05 0.00216450216450216 0.000333348681592028 0.00627572181209666 1 1 1 1.13528069103864 Sc:V_S 0.126586797283399 0.0934182663897243 up 3170 M229T44 229.121594475206 229.119977169997 229.122719225134 43.522 33.04 61.677 32 26 33788 39867.3 24121.1599615385 35515.15 30979.5612631579 39953.4663333333 38957.352 52162.1833043478 48581.41635 61482.7851428571 46111.05015 56704.9742424242 65818.4414814815 58230.4965 52096.1187916667 31756.9166666667 22689.8694901961 45324.1366666667 27990.8586666667 20661.0360545455 30451.2063157895 170984.943576923 138647.247619048 66940.6365 136357.291666667 123759.333714286 88298.3605263158 [M+CH3CN+Na]+ 165.104 [M+CH3CN+H]+ 187.086 [M+H-H20]+ 246.127 77 3 148 TRUE FALSE 0 0 1 0 - - - - - - 1 lacinilene C CPD-9754 18 6-Acetamido-3-oxohexanoate;6-Acetamido-2-oxohexanoate;N-(3-(S)-Hydroxybutyryl)homoserine;N2-Acetyl-L-aminoadipate;N-(3-Hydroxybutanoyl)-L-homoserine;alpha-Santonin;Achillin;Ambrosin;Aromaticin;Desacetoxymatricarin;7alpha-Hydroxydehydrocostus;beta-Santonin;Xanthatin;Xerantholide;Zaluzanin;Zederone;Zedoarol;Isozaluzanin C03682;C05548;C11842;C12988;C21195;C02206;C09287;C09292;C09300;C09394;C09476;C09545;C09601;C09605;C09606;C17085;C17490;C17912
M229T509 6.34426914679988 9.83827918680203e-05 0.00216450216450216 0.000722026519346014 0.00627572181209666 1 1 1 1.22774226191364 Sc:V_S 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 - -
M229T510 5.23435763862642 0.000599514382074802 0.00216450216450216 0.00263650590204524 0.00627572181209666 1 1 1 1.25983169120612 Sc:V_S 0.37711075654209 0.0431237377420844 up 3149 M229T510 228.959173828875 228.956809611345 228.960422990976 509.734 505.495 513.817 21 21 5881 3593.36283605239 3245.40999999999 5749.78553852282 3522.28251429967 1547.89966666666 5277.178515625 17138.19008 20162.805882353 17707.2279999999 15157.45275 15638.243 21550.6051874999 24773.5385882353 3201.69880000002 2174.111625 1181.376 4758.26099999999 1079.40440000001 4358.06704101563 2556.74714285713 19929.0366666666 10137.296 6083.32625000004 11197.046875 4038.10087500002 3983.84999999999 [M+K]+ 189.994 [M+K]+ 189.994 90 0 0 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
M230T196 0.1424245496027 0.00493022838111522 0.0151515151515152 0.0130491644613809 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.24469515661261 Sc:V_S 0.277770597951161 0.280511472351254 down 3185 M230T196 230.041752620498 230.03962832005 230.050923690973 196.39 188.411 212.28 25 23 8418 3598.4365882353 6603.54572727273 297.014255523682 7291.36861111112 485.760000000001 8974.49357894735 4616.32906666668 2175.45333333333 6103.79716666666 4785.82468421053 3573.52846153846 5193.60196153845 4286.04000000001 5469.82832558139 14458.4142857143 3687.56666666666 26373.2305263158 3500.56615384616 2058.18157894737 17902.6666666667 3414.53125000001 750.080000000004 749.440948486328 7019.4382352941 1387.74176115148 1304.707625 [M+Na]+ 207.049 116 1 38 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M230T277 0.13899826099777 5.64753794480035e-05 0.00216450216450216 0.000490384812533365 0.00627572181209666 1 1 1 1.38972241799535 Sc:V_S 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 - -
M230T32 0.158103710270912 0.00574019506843168 0.00216450216450216 0.0147449144460457 0.00627572181209666 1 1 1 1.26218629449843 Sc:V_S 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
M230T375 0.316888464637907 0.000984958446543758 0.00216450216450216 0.00379131306297199 0.00627572181209666 1 1 1 1.03892443676576 Sc:V_S 0.215076337496039 0.189951433198133 down 3202 M230T375 230.157261754109 230.15636351644 230.158206821884 374.574 371.667 380.695 26 26 90349 308493.102857143 267279.611 380587.025000001 227294.242962963 278167.1868 321983.160000001 120547.96952381 186454.411680412 118526.5884 194638.27642268 133920.783333333 121422.632142857 140069.085476191 174580.585666666 242981.75 154150.141428571 385890.4595 358564.671571428 221245.3425 344386.814999999 142817.46 233316.83315 142749.60975 55572.6444736841 180613.257 139475.4286 [244][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M230T417 0.115056720865572 0.00177939875413969 0.00216450216450216 0.00591974848681956 0.00627572181209666 1 1 1 1.59283272407414 Sc:V_S 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 0.297038318133687 0.0154783282796996 0.0151515151515152 0.0325543301582162 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.09547997663427 Sc:V_S 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
M231T194 0.169216733376696 0.0130591602003987 0.00865800865800866 0.028411648126589 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.31462604001864 Sc:V_S 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 - -
M231T242 0.0366583635627101 3.7309119253296e-05 0.00216450216450216 0.000371102635415399 0.00627572181209666 1 1 1 1.81201463844122 Sc:V_S 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 0.222051950099756 0.00557014805567678 0.00865800865800866 0.014393017734196 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.29189170300398 Sc:V_S 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 0.0641836696650067 0.0005278021053123 0.00216450216450216 0.00241078840410129 0.00627572181209666 1 1 1 1.87981148396622 Sc:V_S 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 0.165230915862564 4.54012172929699e-05 0.00216450216450216 0.00042668434189724 0.00627572181209666 1 1 1 1.42880184477341 Sc:V_S 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
M231T325 0.357868610612081 0.00493131221416307 0.00216450216450216 0.0130491644613809 0.00627572181209666 1 1 1 1.00704496660341 Sc:V_S 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 26.4986683566055 7.6192050218975e-07 0.00216450216450216 2.86194867228271e-05 0.00627572181209666 1 1 1 1.70776996392929 Sc:V_S 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
M231T40 4.08323073488811 0.00013424670225929 0.00216450216450216 0.000900878126976299 0.00627572181209666 1 1 1 1.22984123136816 Sc:V_S 0.281756095665131 3.39882523767542e-09 up 3240 M231T40 231.137193438845 231.135436903297 231.138380268829 40.0595 29.913 45.34 28 23 20846 38298.8824729919 28552.16 58209.540875 18437.2894736842 17142.8258640766 24561.0466666667 30634.2317647059 31295.0551666667 30132.3289411765 29044.7170588235 30571.4885 57468.34224 32016.4270588235 40195.9571111111 9539.47058823529 7873.22857142857 22468.375 17769.885 13241.7824583615 25209.9527777778 103604.68335 90752.262804878 65023.1340909091 53750.3294117647 37414.24 50753.0941176471 [M+K]+ 192.18 10 3 155 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M231T448 0.0225570843911122 1.48785620992117e-06 0.00216450216450216 4.2769499902306e-05 0.00627572181209666 1 1 1 1.93928724867872 Sc:V_S 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
M231T46_1 0.0212405591143684 0.00879649309532349 0.0151515151515152 0.0207338350685081 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.60238811792416 Sc:V_S 0.14635177484568 0.0197224978355992 down 3222 M231T46_1 231.015572047347 231.014050349722 231.016030936328 46.485 40.558 60.067 24 18 211594 86957.0477272727 1148.51458969116 175907.46 8097.12882758621 23091.8397692308 2063.81437414664 92403.2130196079 97064.1310212766 107281.20121875 105746.380185185 112949.841230769 129332.082857143 124346.842285714 84851.8424444445 151415.911086957 735639.56625 7427.97629411765 5851.77284503805 243896.651404255 15986.5103076923 996.313447952271 833.309650268555 20966.8912727273 1991.18585381141 1014.39599550687 2372.10981051127 [M+K]+ 192.056 89 13 359 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sodium C19298
M231T462 66.2490083024335 5.74147393706237e-08 0.00216450216450216 6.84798904666446e-06 0.00627572181209666 1 1 1 2.00336669051442 Sc:V_S 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 0.0847979707710173 0.00519582736918758 0.00432900432900433 0.0135878830956348 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.40150984284445 Sc:V_S 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 0.229198246077228 0.00336174175739729 0.00216450216450216 0.00969009027936523 0.00627572181209666 1 1 1 1.21264293082586 Sc:V_S 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 - -
M232T354 0.2262120344635 0.00168430332240219 0.00216450216450216 0.00566915378227383 0.00627572181209666 1 1 1 1.14898232737836 Sc:V_S 0.150666255160403 0.128643296975726 down 3266 M232T354 232.072748971106 232.071120895576 232.081191678103 354.4095 338.562 369.757 24 21 4848 22766.7787714285 29539.7137741936 24701.1230303031 8502.53125847711 7369.8893737793 19733.7586956522 8850.32083333334 7609.49305882352 8721.03118181816 7527.124 5161.70399999999 7461.81333333334 8002.15199999998 8468.7058333333 47425.6215048544 16712.0528571429 17136.6743333333 47383.7880000001 42161.6432432433 16638.5855 6007.92278514189 4416.9199625651 17973.4425 6497.48684210527 20531.8620454545 10634.5473684211 [M+CH3COO+2H]+ 171.04 [M+Na]+ 209.092 49 1 4 FALSE FALSE 0 0 1 0 - - - - - - 2 (S)-9-(2,3-dihydroxypropyl)-adenine;L-kynurenine S-9-23-DIHYDROXYPROPYL-ADENI;CPD-14736 0 - -
M232T388 7.4922272761261 8.76331134825039e-05 0.00216450216450216 0.000667726840708878 0.00627572181209666 1 1 1 1.35011008382271 Sc:V_S 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
M232T434 4.15352704281272 0.0134499266084572 0.025974025974026 0.0290949010369147 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.07210719541432 Sc:V_S 0.455311588825211 1.68516268254377e-08 up 3264 M232T434 232.080808303772 232.077449714096 232.083152063731 434.1565 428.756 446.527 30 22 13581 12215.4560302734 10054.8706732856 10923.8815454546 17139.8857142857 17284.8 11969.0338235294 17664.8343529412 15555.9311764706 18069.7219999999 17374.1300952381 16230.4701176471 15939.5294117647 40399.2736842105 12490.90625 8895.33561197917 1280.268 6483.62833333332 7574.775 5547.68478260869 9682.97188206723 43386.1318421052 33209.5934444445 42236.9970350877 7284.13058823528 58473.0000000001 35508.9894444444 [M+H-2H2O]+ 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
M232T461 6.47224109390538 0.00121662208379307 0.00216450216450216 0.00444356192580153 0.00627572181209666 1 1 1 1.25620223958731 Sc:V_S 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 - -
M233T279 0.227077057369725 0.000471078388952324 0.00216450216450216 0.00221190045421519 0.00627572181209666 1 1 1 1.28728274491838 Sc:V_S 0.307112626678362 0.138987752642929 down 3296 M233T279 233.062585379053 233.061550426267 233.063602170821 279.0575 271.464 280.608 20 20 15037 74087.6081420898 41105.6264347827 65448.27375 47526.1800000001 47353.1010620117 53505.2186086956 52274.2239090909 38201.4969047619 34861.5786666666 52307.7 41715.9049999999 19846.93056 23427.3791250001 37653.151 51862.7273736251 43469.2386206897 55634.2529999999 42963.8312988281 28334.9439999999 83995.8505554199 27584.765 23478.0732 18606.0950526316 43827.87 10895.7429272461 12451.7245294118 45 8 40 TRUE TRUE 0 0 1 0 - - - - - - 3 thiolactomycin;1,3,7-trimethylurate;O(2),1,9-trimethylurate CPD0-1242;CPD-12480;CPD-12507 8 Thiolactomycin;Sedoheptulose;alpha-D-Mannoheptulopyranose;beta-D-Sedoheptulopyranose;Coriose;D-glycero-D-manno-Heptose;L-glycero-D-manno-Heptose;1,3,7-Trimethyluric C11165;C02076;C08236;C08355;C19612;C21042;C21043;C16361
M233T296 0.114969782193914 8.12976254231088e-06 0.00216450216450216 0.000129306402866261 0.00627572181209666 1 1 1 1.60176358760551 Sc:V_S 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 0.108540390162803 2.89119428910351e-07 0.00216450216450216 1.67447149049212e-05 0.00627572181209666 1 1 1 1.54653669519849 Sc:V_S 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 4.31969128021902 0.000586640160567348 0.00216450216450216 0.00260415038756872 0.00627572181209666 1 1 1 1.13770463538962 Sc:V_S 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
M233T407 0.342622173176061 0.00179386027469016 0.00216450216450216 0.00595102010426982 0.00627572181209666 1 1 1 1.08210556535907 Sc:V_S 0.468671799987122 0.136090925111585 down 3287 M233T407 232.995976835159 232.995145865765 232.997529066132 407.3145 405.39 409.557 16 16 2392 3830.26083333333 3969.41512500001 2422.39999999999 4803.50693130493 5198.652375 7889.15846153846 10166.296 5340.39771428573 3604.44485714287 5048.01843261719 3369.89125279018 4164.95545454544 4011.71377777777 2522.85208511353 7216.1505882353 5679.94685714283 9939.279 5678.70600000001 7566.61947368421 5182.06195833332 1957.93548583984 1457.85974355844 4534.58877563477 1554.01925828722 2042.12821960449 3380.85823160807 [M+K]+ 194.031 [M+H]+ 231.984 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M233T469 0.159042235542923 3.85030865543399e-06 0.00216450216450216 8.06917626772504e-05 0.00627572181209666 1 1 1 1.46753198176065 Sc:V_S 0.316814457637657 0.0892348064135366 down 3316 M233T469 233.185460938302 233.182718408101 233.186427042702 469.3085 464.107 474.091 26 25 3179 25939.0307368421 13854.6267567567 33808.0471756757 7280.28235294118 25014.3041566265 21092.5487755102 14873.95848 9586.3608 12107.4535714286 10933.4347857143 15977.2149295775 7964.08368421052 5515.964 13824.0417857143 17784.49525 17318.4112285714 20253.3496 17472.5328125 6956.35826086956 15918.44625 4408.51497916667 5696.66545252646 2747.21 7953.82956521739 3904.992 5332.14647058824 37 1 16 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ethyl C18830
M234T126 0.151342063980593 8.2896632526365e-05 0.00216450216450216 0.000643967070341426 0.00627572181209666 1 1 1 1.37655269349202 Sc:V_S 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 - -
M234T162 0.237089960961891 0.0117774340952003 0.00865800865800866 0.0261901442514223 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.03907816124069 Sc:V_S 0.177774486737196 0.16964115588429 down 3341 M234T162 234.090254579885 234.087891946413 234.096493415891 161.99 155.616 176.571 19 19 11278 11361.6312561035 2293.7525 31410.344117647 7358.97680000001 9358.83600000001 1638.49500000001 13730.3464375 12142.2494117647 11164.6371428572 11190.5188 9351.8997 12121.6004210526 6916.99285714287 10787.96625 15906.3956470588 47954.1562500001 23007.7670757587 6024.54857042101 17241.9071428572 7398.52646484375 4906.04802997296 8695.06444091797 9425.43588235294 1087.26579999999 4853.8342857143 7778.69834899902 [253][M+1]+ 33 10 507 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 Mebenil;4-Acetylaminobiphenyl;6-Aminopenicillanate;Bisnorbiotin C18913;C20285;C02954;C20384
M234T215 0.0800245578561635 0.000187789192522631 0.00216450216450216 0.00114336485576829 0.00627572181209666 1 1 1 1.63249185353448 Sc:V_S 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
M234T258 0.0295788661511173 5.76444829850767e-05 0.00216450216450216 0.000498694765603787 0.00627572181209666 1 1 1 2.14392997980323 Sc:V_S 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 0.158830592672103 0.00100028500397481 0.00216450216450216 0.0038319813593131 0.00627572181209666 1 1 1 1.19793211172655 Sc:V_S 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 0.335090364448195 0.0100251988469747 0.00432900432900433 0.0230072736372988 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.01540272345763 Sc:V_S 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 - -
M234T35 0.103983726103782 0.0141024696984827 0.0649350649350649 0.0302008627040184 0.102861972304171 0.833333333333333 0.555555555555555 1 1.61941078574762 Sc:V_S 0.496390522900594 0.154085331311891 down 3322 M234T35 233.913902079186 233.912170174616 233.914941065141 35.06 25.399 38.287 19 17 24077 17886.2129411765 2211.54153846154 33162.2270625 2927.02453613281 7427.35470588235 508.189975193569 52048.4217428571 58287.4992676056 25112.602 24307.3209047619 21441.6779377677 27017.0233333333 31586.188173913 9979.4000952381 175545.56 32115.4082390921 7308.7 11520.6888571429 85061.77872 8473.13653846154 157.619854580272 239.131115913391 14778.84 0 494.521922302246 192.867534255981 [M+H]+ 232.906 34 2 53 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M234T384 0.239047727451164 0.000640848299337209 0.00216450216450216 0.00276749095840455 0.00627572181209666 1 1 1 1.27534910609875 Sc:V_S 0.0392578184409761 0.0352010629503783 down 3345 M234T384 234.096650028997 234.095798935929 234.108116939539 384.331 370.963 387.859 18 17 10006 26550.797 17381.6974020565 23370.2717647058 32311.4836063385 37959.5147058823 22161.6074180603 22044.0480000001 21351.4986666667 21991.4535 19390.6611111112 20554.6643257141 20961.1464705882 21607.2823529412 21031.7219444444 29758.1090011597 24346.1333333334 21024.708 47179.3717647059 36704.6075 53059.3555555555 20392.7194871795 10198.2805595398 15683.7305236816 9622.55092027452 13822.4391136364 3889.48233333335 160 12 167 TRUE TRUE 0 0 1 0 - - - - - - 2 2,6-dihydroxypseudooxynicotine;sn-glycero-3-phosphoethanolamine CPD-113;L-1-GLYCEROPHOSPHORYLETHANOL-AMINE 1 cis-(Homo)3-aconitate C20582
M234T397 0.0719932197399697 0.000222198180831513 0.00216450216450216 0.00127825479438666 0.00627572181209666 1 1 1 1.56843704300162 Sc:V_S 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 0.264593255622227 0.000727296778561912 0.00216450216450216 0.00303436061942952 0.00627572181209666 1 1 1 1.11434848528877 Sc:V_S 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 17.4140764581372 5.93490950497342e-07 0.00216450216450216 2.51901556137085e-05 0.00627572181209666 1 1 1 1.6587020142032 Sc:V_S 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 - -
M234T502 0.115823919103006 0.00068271401232433 0.00216450216450216 0.00289876079555693 0.00627572181209666 1 1 1 1.52765267511275 Sc:V_S 0.404753954350912 2.75600865847863e-08 down 3343 M234T502 234.096585188342 234.096007145037 234.097205467909 501.853 497.772 504.829 13 13 4226 34975.4347000122 15348.0581321716 28073.4171428572 30839.458 29526.0037647058 25392.8852 8686.71100000003 18575.665 17019.0525535301 10464.6733333333 15073.338660607 27053.3584893617 9582.40680000004 20969.9966666667 16355.1446486486 20804.6102905273 9829.81566478588 44758.5809090909 28768.8359648606 26710.90585 4702.02074856228 4182.20794790762 3377.76157924107 3137.52888627486 3789.26675302011 3092.57421156939 [M+CH3COO+2H]+ 173.073 58 15 184 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Tris(1-aziridinyl)phosphine C19543
M235T323 0.28066310900374 0.000221016264279892 0.00216450216450216 0.00127752616476828 0.00627572181209666 1 1 1 1.14987604323389 Sc:V_S 0.311384371427516 0.288503905501423 down 3362 M235T323 234.989674132431 234.986333583214 234.994591398826 322.8035 318.446 329.326 18 18 7402 9060.96750000003 4100.80142857143 4557.40755555558 2581.79572727272 4551.186 5857.15000000001 6651.86874999997 4138.59352380951 6316.51257324219 7082.7089436849 2696.01999999999 4928.20994117646 7960.91975402832 7334.55231822621 6002.69539999998 14934.1828823529 14499.7484210526 6633.50999999999 6914.82959999999 8286.77992757161 2592.86059999996 5765.27787272135 4039.10000000001 4840.12802124023 4772.26187896729 3678.672625 93 1 19 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Ferrous;2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole C17382;C19189
M235T364 4.80179566984933 0.000122859028439999 0.00216450216450216 0.000846844166380535 0.00627572181209666 1 1 1 1.25854481906878 Sc:V_S 0.128464617572177 3.92126316546921e-09 up 3363 M235T364 234.997042747709 234.987285083944 234.999118920174 363.686 346.363 366.914 20 20 11248 14719.0830881219 41516.7414986747 24835.9813023617 5660.37189473683 33938.9349108244 17272.5103759766 22216.5372 26492.3905909092 27942.0783157895 26857.3249999999 27857.3238095238 31387.4036363636 23478.0275714285 30197.06125 6798.25333333335 10099.631 3215.44090909091 3676.35357142857 2640.79636363638 6452.56588888889 28829.2439999999 23414.4 52178.65215 20105.9063691639 50056.3152631577 35887.0289473685 [M+Na]+ 212.008 70 1 19 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
M235T366 0.0791139618574187 0.00206307461478288 0.00432900432900433 0.00661094800926746 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.60802056959383 Sc:V_S 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 - -
M235T388 0.180347292613035 0.000119754985116092 0.00216450216450216 0.000831144840619775 0.00627572181209666 1 1 1 1.3626738552225 Sc:V_S 0.134873694103439 0.121951452089071 down 3365 M235T388 235.020745675789 235.019420216154 235.022077011741 388.283 384.463 390.774 24 24 8817 14581.683 6591.22363157895 12070.6663157895 6927.35200000001 12452.2875000001 5626.35875 16812.6899473684 11955.1653125 13069.494 13007.2971428571 13592.3895 15806.7707777778 12249.8505882353 10965.5173333333 22791.2507368422 14696.8933333333 12330.612 10307.0892857142 5034.38555555555 27705.973125 3458.76853942871 2825.96702575684 3859.09833333333 4726.22857142855 4819.81818181818 2012.72444444443 [M+K]+ 196.058 128 0 0 FALSE 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 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
M235T40 3.93203351284556 0.000890264848450523 0.00216450216450216 0.00351000798901167 0.00627572181209666 1 1 1 1.0871839250938 Sc:V_S 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
M235T478 4.15321361054894 2.52067979865347e-06 0.00216450216450216 6.11043966861212e-05 0.00627572181209666 1 1 1 1.18050814683032 Sc:V_S 0.595340416352798 1.0599148450362e-08 up 3364 M235T478 235.011320484994 235.009460062649 235.015444971442 477.781 472.936 485.708 15 15 2050 6825.6051940918 3027.59376469365 3725.50755140517 4466.78436910695 4917.31663077218 7646.91387374313 8849.53000000001 7133.82527272727 9325.84709090908 11692.47178125 11140.0413793104 15093.8002 29892.7411643836 7435.23009306809 3050.44976923076 2321.97499999999 3139.68366699219 4641.73445813409 3446.02658291521 2863.64706666668 29941.3352727273 17468.49225 12148.323 11855.5430689655 8588.43954545454 11407.452 [M+Na]+ 212.018 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Se-Methylselenomethionine C05690
M236T231 0.0585062242618168 0.000426673721600149 0.00216450216450216 0.00205673795104013 0.00627572181209666 1 1 1 1.68773812045226 Sc:V_S 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
M236T296 0.22732711953277 0.00453820811210999 0.00865800865800866 0.0122365494106124 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.11278628387401 Sc:V_S 0.412133252751148 1.87596706589568e-08 down 3402 M236T296 236.059965274795 236.05827796148 236.060597809407 296.0355 294.112 298.558 16 16 18842 49544.0876545153 9536.24983135023 20984.1385690789 9224.47800000001 16728.00615 7373.97278947369 68854.088 62544.3037500002 53280.7425517242 33411.3685714286 27985.664 44961.9423793104 40943.8634999999 13038.74 72872.0629444443 105356.072904762 61142.933320698 16064.2218947368 63638.5875263156 25214.376 10524.0219919305 7516.55551629317 8747.33539621454 8509.08846028646 8720.03144378662 10416.1486755371 [M+2Na-H]+ 191.09 53 4 67 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M236T318 0.146647424845206 0.00029170288945163 0.00216450216450216 0.00156314989575333 0.00627572181209666 1 1 1 1.3891515118886 Sc:V_S 0.410705417846171 0.127324396761312 down 3400 M236T318 236.059898279626 236.058893538948 236.063462810894 318.024 305.065 321.365 33 25 23239 143457.679344445 13701.9388235294 71918.8117647059 21620.16625 38138.9186086956 11684.5952380953 64065.0249411765 72239.3395882355 40868.8839999999 29993.7047142857 34610.6628333334 52587.2400000001 49161.8132941176 13459.7288888889 89854.6809999998 215126.31724138 194715.2298 41062.49 127373.960588236 67552.0137368421 14026.18 12236.1458823529 7764.36420000001 10323.312 9825.81164550781 16015.0032592592 [263][M]2+ 25 1 232 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M236T35 0.0526135214749935 0.00564255211527697 0.0151515151515152 0.0145484607042604 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.83770904207596 Sc:V_S 0.340034858720209 2.10073398008193e-08 down 3390 M236T35 235.912439914833 235.910098217174 235.913806815375 34.551 25.399 38.977 16 14 21638 16479.99 1075.423375 26282.5543333333 2558.07 5172.09778571429 680.623591336337 30370.5333333333 33453.883125 22764.464 23250.9415853818 21662.76 24214.3808163537 30753.0261875 6234.05004882812 220178.550705882 28981.5209350586 7516.93043478261 10150.6416486487 88851.6914285714 7212.82453785772 176.401210308075 32.0134485418146 12144.1553251847 443.970118978749 549.286238063465 391.697333653768 34 3 91 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M236T364 24.5469971878091 7.44643393206156e-06 0.00216450216450216 0.000121520690141571 0.00627572181209666 1 1 1 1.73265026182205 Sc:V_S 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
M236T388 0.300784964881004 0.00232722559140837 0.00216450216450216 0.00725568583351583 0.00627572181209666 1 1 1 1.02406097557342 Sc:V_S 0.0828416589268363 0.0691673900754602 down 3410 M236T388 236.112229670142 236.111153398507 236.112716507222 388.412 386.766 389.597 20 20 28939 93780.9438461541 36635.2899090909 51627.0615789474 15415.4420526316 27872.055 37012.3283333334 30868.06 25464.86 26504.5476666667 30305.8734736842 28443.9794736843 25296.1557894737 24867.0788333333 24933.254368421 57922.9275 41593.3884210527 53449.8095555554 79998.3512352941 16962.6639999999 78993.6631578946 28420.0892677307 19900.6180204504 20606.7592055377 19715.6790283203 22510.3280436198 21965.9354061551 [M+Na]+ 213.123 [M+H]+ 235.105 128 1 61 TRUE FALSE 0 0 1 0 - - - - - - 1 9-(methylthio)nonyl-thiohydroximate CPDQT-415 0 - -
M236T412_2 8.29730145626352 5.34914795543566e-10 0.00216450216450216 4.19266216747047e-07 0.00627572181209666 1 1 1 1.48003460217542 Sc:V_S 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 - -
M236T478 6.9235838430303 7.88364777622337e-08 0.00216450216450216 7.55909333589726e-06 0.00627572181209666 1 1 1 1.51240326499191 Sc:V_S 0.524102305979324 2.50385258109693e-07 up 3396 M236T478 236.006890014988 236.005503758168 236.009039146386 477.88 473.575 493.76 14 13 1819 2976.19901275635 1749.79174931844 2025.74879074097 2760.38610229492 1867.74269037661 4559.5637957255 992.281818181814 3856.58900000001 10231.5984375 8765.56666666666 6008.13124999999 11538.666 8643.43277777777 4603.58195800781 1307.8628125 1223.92772733248 1505.40625 1853.95769755046 1390.50550460815 2541.41889038086 9080.40793548388 11169.1044 8625.28825925928 6776.79141176469 8065.26405405404 6910.79264999998 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 FR-900098 CPD-15961 5 Pamidronate;4-Amino-2,6-dinitrotoluene;2-Amino-4,6-dinitrotoluene;2-Amino-5-phosphopentanoic;FR C07395;C16394;C16395;C13734;C17942
M237T226 0.0726685570430058 0.000721279112372134 0.00216450216450216 0.00302295596584997 0.00627572181209666 1 1 1 1.48896115496893 Sc:V_S 0.683182465706129 3.22043011513327e-08 down 3430 M237T226 237.032450412274 237.029026014927 237.039493125361 226.271 222.78 244.171 22 18 4350 13392.7 6012.53389473684 5558.38575 4695.53053846154 14713.3636363636 4728.79031578947 5453.99015 6208.42743902439 5495.83137931035 2688.08199999999 11508.0288 15811.122 1304.73 6850.57186292565 10906.6922222222 2632.41636363636 70339.70653125 8230.23619047619 1589.34808992085 14475.96 1556.79625735076 793.950225830078 721.913906860352 753.61279296875 183.700997488839 1104.44265955145 11 2 110 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 7 Sulfacetamide;3,4-Dihydroxyfluorene;1,2-Dihydroxyfluorene;Dehydrosafynol;4-Hydroxybenzophenone;Capillarin;Atractylodinol C08051;C07717;C07724;C08447;C14230;C16926;C17856
M237T278 0.11009832385245 0.00112198708623289 0.00432900432900433 0.00417972185451208 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.50601643347855 Sc:V_S 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 0.333672506620858 0.00339498181579754 0.00216450216450216 0.00975435024641537 0.00627572181209666 1 1 1 1.02171356748788 Sc:V_S 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
M237T313 3.12655028098723 0.00140575523849107 0.00216450216450216 0.00493651861975493 0.00627572181209666 1 1 1 1.11829637526764 Sc:V_S 0.422031683385865 0.111717279985425 up 3433 M237T313 237.062025563626 237.06005058144 237.063272453481 312.6945 306.445 318.886 26 26 9911 17859.5601578948 14069.8794193549 13134.216 17042.8342857143 20104.7416666667 24490.94452 42590.4734814815 50402.0451034483 34240.5262142858 24822.1662500001 29485.5394313726 36447.392590909 36776.6136363636 3648.89933333331 21600.5258333333 25797.8781923077 22612.3755 7773.42450000001 27799.7746415094 13523.7102 59450.1405454546 28922.716 23161.1042105263 33878.5158974359 16727.5071 17807.37 [M+Na]+ 214.069 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M237T33 3.39021634980918 1.38239377895659e-05 0.00216450216450216 0.000185627235341534 0.00627572181209666 1 1 1 1.08392945257573 Sc:V_S 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 - -
M237T354 0.301505917756093 0.00888017515442416 0.00865800865800866 0.0208975619076391 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.21971784027043 Sc:V_S 0.365586870432995 8.4968171130761e-08 down 3425 M237T354 237.003214155304 236.996072060989 237.004173385457 354.269 348.89 362.666 25 25 25216 44189.2066666667 48855.756521739 32192.1749999999 73125.69 65435.8262500001 97754.6905263162 21395.137625 42211.2981538461 47544.8593529412 35816.1791999999 52928.0955555555 56055.9856249999 31781.172 71443.7022857144 59569.3833333332 44398.1066666667 83963.2252631581 28948.4232631579 54677.9229999999 47897.9526315789 32919.68 23813.0993103448 6565.10866666668 72943.9557407406 8153.95888137817 19857.7692307692 [267][M]+ [M+H-H20]+ 254.005 49 14 17 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Niridazole;Nitrofurazone;2,4-Dinitrophenylhydrazine C19268;C08042;C11283
M237T365 5.30215750943016 0.00297043338855685 0.00216450216450216 0.00878575732056927 0.00627572181209666 1 1 1 1.21360263329377 Sc:V_S 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 0.293832304499827 1.16387672376494e-05 0.00216450216450216 0.000166037222384777 0.00627572181209666 1 1 1 1.08914089381679 Sc:V_S 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 0.0751695274004022 0.00031902798618682 0.00216450216450216 0.00167088129352571 0.00627572181209666 1 1 1 1.42993164786229 Sc:V_S 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 0.337825456896037 0.00977358528930616 0.00216450216450216 0.0225486739101987 0.00627572181209666 1 1 1 1.0718473438281 Sc:V_S 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
M238T353 0.219565212019225 0.0050562010207804 0.00432900432900433 0.0132899073108239 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.35275646009932 Sc:V_S 0.436645397194915 1.2740536811261e-08 down 3457 M238T353 238.005783211663 238.004594464419 238.007565663909 352.586 350.423 355.799 15 15 3463 8671.54913330078 4506.68 5459.7347368421 7763.54479999998 9117.14742857144 10649.2211111112 2000.75399999999 3573.8318181818 4549.95180000003 4043.20000000003 4748.658203125 5143.33200000001 3014.80889485677 8184.1357142857 9516.90845833333 4259.89725000001 7526.87277777778 5492.1127911736 6448.89595000001 3935.33753846153 1867.78983968099 3214.63556755914 358.866326904297 5973.33492279053 869.386669921875 2761.7912109375 [267][M+1]+ 49 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Methylmethionine;m-Benzenesulfonium C04078;C13689
M238T409 0.149980402007692 9.45121764291536e-05 0.00216450216450216 0.000701945456903069 0.00627572181209666 1 1 1 1.47590719778548 Sc:V_S 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
M238T478 3.57850928942559 0.00402774188000766 0.00216450216450216 0.0111186103036511 0.00627572181209666 1 1 1 1.12229584689569 Sc:V_S 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 - -
M239T309_1 0.378231445834776 0.0213253888000233 0.0151515151515152 0.0424090994793427 0.0307768423697933 0.916666666666667 0.679861111111111 1 1.05159631424313 Sc:V_S 0.284611338591585 0.173084205088038 down 3492 M239T309_1 239.057403251998 239.048018477361 239.0596307749 308.551 304.682 322.787 19 18 6151 17068.4660866477 8227.97433333336 16068.2680257161 14333.1112538213 14333.8596656436 6394.55625000001 8571.10199999999 7944.59249999999 8875.55066666665 9924.92307692309 10679.9482888889 6610.13086666665 13669.0929731889 14321.0488558683 13358.8373333333 17940.7525 18687.04112 10143.3342857143 17293.976 18041.8059166667 19889.477833141 7957.97700000002 17918.7396371024 7301.52085714286 1534.07454545454 4572.46142857143 [M+K]+ 200.102 [M+H]+ 238.06 35 1 112 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M239T326 0.32534732273453 0.00159583890397468 0.00216450216450216 0.00543991823543934 0.00627572181209666 1 1 1 1.00334619707981 Sc:V_S 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
M239T361 0.051560294618889 8.68731157861285e-07 0.00216450216450216 3.08570157793811e-05 0.00627572181209666 1 1 1 1.94273199424647 Sc:V_S 0.0862057611673381 4.19550680552504e-09 down 3484 M239T361 239.012843334632 239.000048950508 239.013856825827 360.5435 350.133 363.874 30 23 39445 7974.60300000001 26786.0438095237 24759.8085 23357.0805714285 33978.88 14657.456 28925.8115517241 28222.0644705883 26470.7019473684 26044.36625 25075.75 21199.3063888888 26185.232117647 22750.7938888889 108280.09168421 186471.439285715 60058.88 98178.6236842105 48181.7664705884 69024.8347142857 6193.36999999999 6681.68984258743 7800.75182462993 12734.524 8382.76918877496 2913.46285714285 [M+2Na-H]+ 194.042 51 9 53 TRUE 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
M239T58 0.296897327662592 4.80074827175152e-05 0.00216450216450216 0.000442338537860366 0.00627572181209666 1 1 1 1.05065285361774 Sc:V_S 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
M240T127 0.278151246737328 0.00347607802148641 0.00865800865800866 0.00991226031981949 0.0193705438234458 0.944444444444444 0.833333333333333 1 1.13476462719129 Sc:V_S 0.15408790952289 2.41244243688436e-08 down 3533 M240T127 240.148646414171 240.142290571859 240.149630410071 127.296 110.658 145.067 27 23 10454 43857.9385961538 16467.8387096774 33568.565 14621.6325 21899.0125714286 18969.475 51117.7537894737 44157.8083404256 35041.6448955224 48013.6765714286 45630.9243333333 31205.8819285714 44379.2019850746 47551.5163888889 61538.035137931 134367.157121212 23418.8655 54272.3015820896 68864.7388888889 75290.2238577985 23057.7087661743 16927.0634242467 61740.3265 15313.8171940299 40892.9779411765 53671.4427906977 186 12 214 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Anatalline C12454
M240T327 0.309554818061703 7.39985877264684e-05 0.00216450216450216 0.000593857608122928 0.00627572181209666 1 1 1 1.01745751138252 Sc:V_S 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 0.111043090830892 6.38924716561997e-05 0.00216450216450216 0.000538483003055154 0.00627572181209666 1 1 1 1.61817522667312 Sc:V_S 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
M241T191 4.32263787587904 0.000554616214221089 0.00216450216450216 0.00249494087429154 0.00627572181209666 1 1 1 1.03788822251911 Sc:V_S 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
M241T285 0.147414291008424 0.00030838757387639 0.00216450216450216 0.00162953380047852 0.00627572181209666 1 1 1 1.31615783949533 Sc:V_S 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 0.0373872738983667 0.000872465755671883 0.00216450216450216 0.00345605791422989 0.00627572181209666 1 1 1 1.72910948068861 Sc:V_S 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
M241T387 0.14301243349993 0.000475778374208382 0.00216450216450216 0.00222591577619098 0.00627572181209666 1 1 1 1.43078250812279 Sc:V_S 0.160145545039047 0.150813434474723 down 3551 M241T387 241.028674658713 241.025432303824 241.034871851732 387.49 378.653 390.028 19 19 6001 1827.83999999999 3084.64999999999 6968.23102416992 4340.0761863307 4560.56756591797 4511.42506167763 5297.83799999999 7103.5411764706 7950.45059999999 6158.92126315789 6156.63000000002 5528.77785714288 6917.196 4952.63278571426 14265.79 35200.1866666667 11036.7285 6669.38474999999 5514.63624999998 5613.881 2023.3712272644 2199.95276596967 1747.08282111673 5893.93141666664 1567.46700000001 1631.021 [M+Na]+ 218.04 73 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene C06721
M241T419 0.17017422769553 0.000481562572797917 0.00216450216450216 0.00224582751621782 0.00627572181209666 1 1 1 1.23740197615649 Sc:V_S 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 0.165944430452156 0.000231377635004342 0.00216450216450216 0.00131225608043707 0.00627572181209666 1 1 1 1.24137579433317 Sc:V_S 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 - -
M241T490 0.13569322155562 0.0018464702368302 0.00216450216450216 0.00608093853625004 0.00627572181209666 1 1 1 1.38899182655846 Sc:V_S 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
M242T243 0.186428545734652 6.91643443273633e-06 0.00216450216450216 0.000115590012273598 0.00627572181209666 1 1 1 1.21154615833001 Sc:V_S 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 0.240582984600436 0.0231775117529205 0.025974025974026 0.0454314781058831 0.0482808890714029 0.888888888888889 0.679861111111111 1 1.00966894501715 Sc:V_S 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
M242T280 0.0650536565585575 0.00559348260186163 0.00216450216450216 0.0144437897979546 0.00627572181209666 1 1 1 1.5117748432539 Sc:V_S 0.268793295103585 0.0713705312075272 down 3592 M242T280 242.069109831453 242.066090833759 242.072882011965 280.238 276.197 281.371 15 15 29180 22334.2255555556 6382.03999999994 22611.0635789474 7525.94952941174 11957.9236666667 10644.28 21061.5695 14090.0989090909 11997.3288959704 9172.35233333329 10880.1560884363 11035.7149522569 13278.2730282054 10522.1901424632 106845.975409091 202607.034999999 10050.820631579 8299.7844516129 18128.63 18872.2122879028 1087.60760000001 9104.57087053571 1829.44229403409 7751.95768599077 3805.41107025146 8432.56530761719 [M+H-2H2O]+ 277.084 45 4 295 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M242T281 0.14272889535338 0.00744590953661134 0.00865800865800866 0.0181508518395064 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.70247362745492 Sc:V_S 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 - -
M242T30 0.243408337652226 0.000712662331565632 0.00216450216450216 0.00299562782703509 0.00627572181209666 1 1 1 1.23071996301692 Sc:V_S 0.232313213360181 0.0264385590219316 down 3609 M242T30 242.246771236758 242.244850335004 242.249391667227 30.3365 29.097 43.977 14 13 3200 2422.08657137553 4789.32461538461 2343.27879489552 2196.34363636364 1108.76791111111 3652.23200056288 2339.79428571428 1903.425 2533.76195027278 3934.79950561523 3274.33414459229 2508.61234130859 2936.13228492737 2968.7658847462 6996.3025 3707.183125 2909.6325 6366.93076923077 5395.44352941177 2085.19675 1098.462 2809.37125 1031.3424627516 2137.42617988586 2463.37073432075 807.119297742844 [M+Na]+ 219.26 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M242T306 0.0393179779011215 0.0129095276294285 0.025974025974026 0.0281799696136633 0.0482808890714029 0.888888888888889 0.624305555555556 1 1.47399028324226 Sc:V_S 0.298357180717473 1.64974282917885e-09 down 3591 M242T306 242.065604583588 242.062764753278 242.067446584313 305.846 291.319 311.427 39 25 631616 51405.1789473683 9009.4262857143 66644.8461538463 27530.8681764706 37888.8927647059 11737.5039164225 441025.862705883 509387.52 498929.455833331 453264.311368422 407492.291210525 397455.854166667 365965.769842105 123582.507722222 1951639.46466666 3735272.45896154 324205.495555556 34111.6842222223 968630.288888886 98261.9124259259 11469.8421764706 24931.7364705883 113616.15 4383.34909090909 31684.22495 25538.7470588235 50 6 295 TRUE TRUE 0 0 1 0 - - - - - - 2 proclavaminate;2-(4-amino-4-carboxybutyl)aziridine-2-carboxylate PROCLAVAMINATE;CPD0-1537 3 N-(2,3-Dihydroxybenzoyl)-L-serine;O-Succinyl-L-homoserine;N-Acetyl-D-mannosaminolactone C04204;C01118;C03776
M242T343 0.0395368192416608 1.03404527310973e-05 0.00216450216450216 0.000152156073541315 0.00627572181209666 1 1 1 1.8990929175847 Sc:V_S 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 - -
M242T437 0.282042183397846 0.00142682695900899 0.00216450216450216 0.00499113494706 0.00627572181209666 1 1 1 1.04918262877085 Sc:V_S 0.0774291281437137 8.92747733476718e-09 down 3590 M242T437 242.065385889733 242.064471295347 242.066444558396 436.916 434.728 439.513 22 22 8544 10862.0225 10329.2453529412 7593.08676757812 35767.5569999999 21236.7947 22503.4550399999 11749.7507462687 11443.4041428571 9838.8282 10287.453 10318.4216470588 9928.02439999997 12354.94 10273.3905294118 11247.6436363637 9227.2094117647 28866.6283999999 16257.9133333334 20595.126 19398.5676190477 9439.79024390244 7809.180625 6642.90879193474 6920.2463394165 6801.4276230756 8250.16800000001 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 proclavaminate;2-(4-amino-4-carboxybutyl)aziridine-2-carboxylate PROCLAVAMINATE;CPD0-1537 3 N-(2,3-Dihydroxybenzoyl)-L-serine;O-Succinyl-L-homoserine;N-Acetyl-D-mannosaminolactone C04204;C01118;C03776
M242T509 3.97006769593867 9.31164365509726e-05 0.00216450216450216 0.000694650980031589 0.00627572181209666 1 1 1 1.09639757215866 Sc:V_S 0.406877293508211 2.54071417490713e-08 up 3582 M242T509 241.990773271545 241.98607189303 241.99313945284 509.168 486.809 514.147 23 21 3076 2124.92359834559 1733.35599999998 1066.416 1751.15533333334 1184.67033691406 1221.64810180664 14617.0925714286 9488.33317647067 9808.99884615385 8450.21842105259 6099.09666666665 11380.850625 16390.8192105263 3792.83641379311 2935.5974 1371.69364420573 2513.15169230768 2427.72507692307 941.373376464844 2556.74714285713 13049.1413043478 12707.0648260869 4584.34499999998 6708.3977142857 3391.5393888889 2973.56836363637 [M+CH3CN+Na]+ 177.978 [M+K]+ 203.034 [M+H]+ 240.976 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M243T185 0.184361076891616 0.000825944897945449 0.00216450216450216 0.00332442114520529 0.00627572181209666 1 1 1 1.29605295761379 Sc:V_S 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 - -
M243T206 4.26892458123482 0.00136065332913475 0.00216450216450216 0.00481671854098661 0.00627572181209666 1 1 1 1.22413484386651 Sc:V_S 0.263274088857782 0.082910762212129 up 3627 M243T206 243.100760139494 243.100231267352 243.101482815405 206.0955 196.76 213.279 16 15 10252 24003.0994002883 6656.67050679525 5883.14630519322 6334.82770167759 11968.5752534866 6014.29470825195 16458.6447761194 18724.5071 24058.2374736842 19129.882625 18630.4574347826 17196.307826087 18993.8133076923 31656.7061 8302.29655770695 7396.19841544859 7488.71971702576 3947.38285064697 1303.75259259259 9090.93547751687 30604.2369230769 59082.2269736842 56656.3511111111 43138.8464137931 81800.2812500001 28168.4400000001 [M+H-2H2O]+ 278.116 145 1 102 TRUE TRUE 1 score{0.8896}adduct{(M+H)+}name{Thymidine}labid{S0030} 0 1 1 Thymidine HMDB00273 Nucleosides, nucleotides, and analogues C00214 50-89-5 5789 0 - - 7 Artecanin;Canin;Conchosin;Coriamyrtin;Isohelenol;Zinnolide;Pentalenolactone C09302;C09354;C09363;C09379;C09485;C09983;C20397
M243T237 87.9082438998423 6.42722765507777e-05 0.00216450216450216 0.000540521570391626 0.00627572181209666 1 1 1 2.102632133051 Sc:V_S 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
M243T275 0.12129091575133 0.000462458552986945 0.00216450216450216 0.00218231315744256 0.00627572181209666 1 1 1 1.44480658451466 Sc:V_S 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
M243T35_1 3.1168897378715 0.00307946106980272 0.00432900432900433 0.00905130594941765 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.01447958740237 Sc:V_S 0.344820370372785 0.287062232771673 up 3631 M243T35_1 243.136402938663 243.125075264595 243.138244712516 34.906 29.638 41.816 23 22 3788 3480.28 7934.54873838879 9869.53021122859 8371.41362762451 4325.22909090909 3809.17666666667 6539.59104 3976.63366666667 7349.92096774194 5420.47764705883 6363.38736842105 4538.99285714286 1979.13063157895 4001.75909090909 2980.824 4949.369625 13632.433578968 1672.01714285714 4264.23272727273 4740.11003773585 27819.9813214286 21621.3331111111 11081.816375 17150.8265185185 18090.2142753623 18643.5692307692 [M+Na]+ 220.145 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Oblongolide;Glutinosone C09519;C09673
M244T239 21.6718506354462 0.000457761730071146 0.00216450216450216 0.00216655863957416 0.00627572181209666 1 1 1 1.58466219758403 Sc:V_S 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 0.240502044546648 0.00455306883974121 0.025974025974026 0.0122517886665792 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.41638444761472 Sc:V_S 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 0.178960949947529 0.000751539552168406 0.00216450216450216 0.00311011985738963 0.00627572181209666 1 1 1 1.21243382698954 Sc:V_S 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 0.0444261616491997 4.01970400386455e-07 0.00216450216450216 2.03176075255396e-05 0.00627572181209666 1 1 1 1.85421010221819 Sc:V_S 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
M244T325_1 0.0280798278442861 4.7082702614975e-06 0.00216450216450216 9.19245974143963e-05 0.00627572181209666 1 1 1 1.88125470251669 Sc:V_S 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 - -
M244T711 0.261160577024455 0.00851353656904653 0.0151515151515152 0.0201923843942465 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.02482607314836 Sc:V_S 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 - -
M245T279 0.0645606621195234 0.00119684426849864 0.00216450216450216 0.00438631485808558 0.00627572181209666 1 1 1 1.67319156054717 Sc:V_S 0.264465349119613 0.199220188667402 down 3698 M245T279 245.074552394365 245.072894018998 245.082020031952 279.296 277.093 281.203 13 13 44601 33213.9867857144 21906.3558928572 56574.2519165039 49338.4376720082 50507.9364013672 30771.3891877674 93035.9692799999 68601.5788685192 46586.6308713167 88537.665 55818.0237165179 47545.9944 55019.8903447932 75342.7552199591 277958.565941175 353432.616 58527.0205000001 18695.5946470588 151366.052181818 64968.6043749999 6467.86278947368 26687.1915969849 17646.6611738939 4300.29599999999 32024.4793167114 19197.3518371582 [M+Na]+ 222.088 45 7 66 TRUE FALSE 1 score{0.9924}adduct{(M+H)+}name{Uridine}labid{S0031} 0 1 1 Uridine HMDB00296 Nucleosides, nucleotides, and analogues C00299 58-96-8 6029 2 coniferyl acetate;D,L-cyclohexanephosphinothricin CPD-9875;CPD0-1246 5 Apiole;Dillapiole;Diethyl;Diglycidyl;Coniferyl C10429;C10449;C14175;C19228;C20225
M245T295 0.0702084019096483 0.00144849831707608 0.00216450216450216 0.0050489163100692 0.00627572181209666 1 1 1 1.57603296435996 Sc:V_S 0.136732802947069 9.44844277040304e-09 down 3696 M245T295 245.074005227231 245.073396122657 245.074949108094 294.733 287.736 296.475 19 19 344881 160994.377711246 62472.8410000001 183960.40826087 103357.64752381 124433.488749186 42284.0368652344 512271.617 441666.0325 399242.412684211 453446.2499 430976.861206055 344355.968842106 385914.05 315618.758368422 1213210.60421053 1674315.26470588 331275.529 119612.056714286 938627.879333337 180655.36 34203.06 59133.7967258029 57266.1964999999 27861.9829090909 148062.419281006 95473.3300090589 86 13 101 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 trans,trans-1,4-Diphenyl-1,3-butadiene;1,4-Dimethylphenanthrene C14761;C19407
M245T308 0.165897502038196 0.0191612735736679 0.025974025974026 0.0388680285378905 0.0482808890714029 0.888888888888889 0.652083333333334 1 1.09968710321298 Sc:V_S 0.231688869975614 0.136876816999066 down 3694 M245T308 245.074084230228 245.073194786997 245.075517908313 307.533 302.751 317.263 27 26 807654 310309.654199999 107896.811578947 371565.850526315 232246.15515 408620.422636363 93026.0848275861 883204.734749999 896809.220000001 1045151.60775 1064779.51689474 1548364.27850848 935670.106666664 919834.904210525 827128.289473684 2880643.95442106 4478420.28947369 913352.756842104 252244.2 1674456.60421053 462447.1839 90946.0833333331 246378.927809524 777160.626000002 128596.027777778 482609.973999999 510278.411499999 [284][M]+ [M+2Na-H]+ 200.102 35 11 815 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 trans,trans-1,4-Diphenyl-1,3-butadiene;1,4-Dimethylphenanthrene C14761;C19407
M245T313 0.153944113656442 0.000331505744327504 0.00216450216450216 0.0017146999718691 0.00627572181209666 1 1 1 1.18136308039258 Sc:V_S 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 - -
M245T361_2 0.0185809846469704 5.49341708867097e-05 0.00216450216450216 0.000481985856056004 0.00627572181209666 1 1 1 1.9146204070315 Sc:V_S 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 4.55792617368987 0.00727495437082285 0.00216450216450216 0.0177931430284511 0.00627572181209666 1 1 1 1.30384763658495 Sc:V_S 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 4.2115418383563 9.29081619542745e-06 0.00216450216450216 0.000141859903908624 0.00627572181209666 1 1 1 1.20663853472386 Sc:V_S 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 4.62140699390533 8.12255404610602e-05 0.00216450216450216 0.000634109348738835 0.00627572181209666 1 1 1 1.17777313612918 Sc:V_S 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
M246T197 0.172679808140724 0.00134297255761915 0.00216450216450216 0.00476587031691166 0.00627572181209666 1 1 1 1.33720084830864 Sc:V_S 0.729245816002465 0.0962071978853872 down 3723 M246T197 246.008412872749 246.00535535542 246.018894083816 196.688 190.113 202.388 19 19 2191 2531.45936842106 1368.2147 2596.79937235514 2918.53136842105 6396.913 3435.2356 6561.73304347827 2948.43946153845 1457.05581818182 1268.364 2374.91440178366 1641.565 1113.6 1641.76094117647 1648.656 7324.4259 8100.51615789474 1867.92589473684 5194.62957575758 3092.787 1057.79555555555 1284.05319213867 266.249944898817 1975.85627310617 641.750224866365 2215.88472336989 [M+K]+ 207.049 116 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M246T286 0.017673282723878 0.000129224245647022 0.00216450216450216 0.00087870992254022 0.00627572181209666 1 1 1 2.25816468865808 Sc:V_S 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 - -
M246T362 0.137501480520688 0.00646899711975647 0.00216450216450216 0.0162097184861417 0.00627572181209666 1 1 1 1.21565442684022 Sc:V_S 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 47.9977960478452 9.87879215766968e-09 0.00216450216450216 2.23355691149466e-06 0.00627572181209666 1 1 1 1.99532540632488 Sc:V_S 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 3.69856384629925 0.0024032198140278 0.00432900432900433 0.00743739282798758 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.02737217120233 Sc:V_S 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 - -
M246T449 3.71817431333847 4.80927045776246e-05 0.00216450216450216 0.000442776764071365 0.00627572181209666 1 1 1 1.14347891622186 Sc:V_S 0.147020732495439 0.132807112610465 up 3733 M246T449 246.096637801678 246.09585273387 246.097419994194 449.1035 436.034 464.637 28 23 15245 64142.0480408163 14521.358 39604.9062500001 136099.784615385 23920.36236 45043.2072 59904.5980465116 53025.1302580645 50082.2205217391 64748.0536046511 47823.3879545455 46848.32056 58185.0186486485 39062.3785714286 12154.1284516433 18013.6460632324 14850.8308076923 13134.7432128906 18321.579483871 24263.0916666666 113825.069660377 96510.2515454546 37077.8350000001 103421.349787234 74794.4293333333 83304.9504000001 153 12 113 TRUE FALSE 0 0 1 0 - - - - - - 2 2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one;N5-phenyl-L-glutamine CPD0-1716;CPD-15475 2 Debromohymenialdisine;2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate C19897;C06581
M247T104 18.988800018117 9.74341274116912e-07 0.00216450216450216 3.23012542356061e-05 0.00627572181209666 1 1 1 1.85013739690104 Sc:V_S 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 9.53217510953324 2.73920316419772e-07 0.00216450216450216 1.61833224128003e-05 0.00627572181209666 1 1 1 1.58229392490834 Sc:V_S 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 7.40524391539248 0.00391408241770681 0.00216450216450216 0.0108609551534055 0.00627572181209666 1 1 1 1.34062589288275 Sc:V_S 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 - -
M247T263 0.103722083374057 0.00361901648133107 0.00865800865800866 0.0102157927421391 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.39861351855574 Sc:V_S 0.17392833146507 0.0394993728073683 down 3782 M247T263 247.103234721078 247.102347941788 247.106741528698 263.163 257.486 264.572 26 26 153899 74577.4345000001 20659.9765714286 155907.947684211 39646.2496000001 45841.586 8302.4886 76919.5403333333 84119.8847368422 97847.7150555553 73535.4711999998 70022.9872580645 79611.2561249999 75199.0576315792 49346.7081176473 164669.399399999 550393.052421053 63210.9991578949 30892.3679999999 162192.2988 47096.7617647058 13098.1499999999 12854.476875 59946.7736 9534.25142857145 11423.2114615384 7747.15946666667 [292][M]+ [M+3Na-2H]+ 180.152 19 9 695 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M247T286 0.0385571787856054 1.55357453050844e-05 0.00216450216450216 0.000203400620881824 0.00627572181209666 1 1 1 1.96718239544677 Sc:V_S 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
M247T391 4.47789802987427 3.09941414375211e-08 0.00216450216450216 4.83152311005954e-06 0.00627572181209666 1 1 1 1.36115859625514 Sc:V_S 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 - -
M247T43 3.60705454569867 0.000627359204683817 0.00432900432900433 0.0027233613611829 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.19572314046941 Sc:V_S 0.157745336709731 0.152207624029796 up 3785 M247T43 247.132363769588 247.131590905687 247.134215053674 43.1865 29.327 63.267 36 26 44397 51431.5146363636 28708.3034 47739.5141176471 53438.17635 58427.27 58404.8563333333 86104.6655 84756.7294 114393.978392857 79344.41344 72704.3902105263 98178.1784615385 81021.1815 75683.9918181818 40158.5485714286 23623.9048947368 73814.80775 42946.4513333333 13456.2694736842 46042.8157894737 227473.974 270139.582777778 84611.0769473684 234724.644 205200.266285714 153802.189894737 [293][M]+ [M+K]+ 208.175 [M+Na]+ 224.147 [M+H]+ 246.127 77 8 208 TRUE FALSE 0 0 1 0 - - - - - - 4 lacinilene C;methyl jasmonate;5,6-epoxy-3-hydroxy-9-apo-β-caroten-9-one;grasshopper ketone CPD-9754;CPD1F-2;CPD-7203;CPD-7201 18 alpha-Santonin;Achillin;Ambrosin;Aromaticin;Desacetoxymatricarin;7alpha-Hydroxydehydrocostus;beta-Santonin;Xanthatin;Xerantholide;Zaluzanin;Zederone;Zedoarol;Isozaluzanin;(6S,9R)-Vomifoliol;(+/-)-6-Hydroxy-3-oxo-alpha-ionol;Methyl;(+)-7-Isomethyljasmonate;N-Hydroxy-MeIQx C02206;C09287;C09292;C09300;C09394;C09476;C09545;C09601;C09605;C09606;C17085;C17490;C17912;C01760;C04166;C11512;C16318;C20291
M247T435 0.202191231561615 0.0208427692594581 0.025974025974026 0.0416182809414826 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.02197109897655 Sc:V_S 0.110776016652945 2.83899346755959e-09 down 3779 M247T435 247.091966555863 247.090092015058 247.099674588475 435.442 429.895 449.735 27 25 58473 63358.9742105264 14358.9099166666 215084.7135 20742.3159950658 69519.1976470587 13338.963 98639.6568333337 117057.205263158 122859.4545 120888.655105263 121540.726 124493.438789473 105730.60168421 133730.1875 143218.01 276005.170999999 36570.7713684212 17507.7693703703 44176.7050000001 61901.0799999998 18929.8584313726 8499.86982352939 57840.75 5304.87950000003 38150.7371428572 38578.3237894737 [291][M]+ [M+H-H20]+ 264.093 7 8 808 TRUE FALSE 0 0 1 0 - - - - - - 2 olivetolate;tetraketide pyrone CPD-7165;CPD-11506 5 Aspidinol;2,4-Dihydroxy-6-pentylbenzoate;4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate;5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate;4,5-seco-Dopa C10673;C20417;C04796;C04797;C17758
M247T479 61.0405824829055 0.000404651243899538 0.00216450216450216 0.00197242316522673 0.00627572181209666 1 1 1 2.15926592825428 Sc:V_S 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 21.4325764071972 8.59061580128522e-07 0.00216450216450216 3.0699048624836e-05 0.00627572181209666 1 1 1 1.82115369595964 Sc:V_S 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 3.38636116625141 0.000678489134665469 0.00216450216450216 0.00288498978526652 0.00627572181209666 1 1 1 1.08273994471803 Sc:V_S 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
M248T208 0.120700460493629 0.00811000065878858 0.0151515151515152 0.0194392003558364 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.31340421910898 Sc:V_S 0.130620541364298 0.119606098583142 down 3813 M248T208 248.030697942081 248.027775847517 248.033777554519 207.765 195.91 211.639 21 18 4593 5716.13590909091 1008.94889221191 6782.89263157894 1499.513625 5105.534 917.833841959635 3681.83425 5611.136 5125.56 5565.482 5411.37899999999 5002.6475 4983.21142857143 4528.10209090908 9644.09747368423 25969.686 1471.89 2064.293 6341.32315789474 2083.24920744054 840.267266167535 425.694679709042 3936.64 503.399719238281 390.429299926758 1472.81371646457 [M+NH4]+ 229.996 118 3 42 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M248T278 0.215507537145022 0.0231717641324764 0.0411255411255411 0.0454292748855991 0.0710421667665276 0.861111111111111 0.5 1 1.01363769560895 Sc:V_S 0.326327170515574 0.0311565295791181 down 3816 M248T278 248.055721308668 248.053745241856 248.061362922486 277.919 275.685 279.026 13 13 9911 32007.0900983607 12671.758807373 7801.8675 11986.0005065918 16960.4930625 12117.4824166667 15983.9127500001 13577.4040374756 10896.1052964154 13322.512676239 12283.8302993774 5468.68028571429 5950.76999999999 13552.7198333333 14701.5606976744 42107.7498372396 2163.08711111109 9965.36320000001 9649.35299999997 8629.23250000001 12752.4279899597 7598.19708824158 4536.14120483398 8724.36322222221 3360.91051603618 7935.50842285156 [M+2Na-H]+ 203.08 45 1 182 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 N2-Acetyl-L-aminoadipate;(5-Phenyl-1,2,4-triazol-3-yl)urea C12986;C15383
M248T286 0.117010371794062 3.73023015117957e-05 0.00216450216450216 0.000371102635415399 0.00627572181209666 1 1 1 1.50864758492367 Sc:V_S 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 0.185125387404528 0.00675097053127733 0.00432900432900433 0.0167768253088623 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.25781225586619 Sc:V_S 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 0.221158417222603 0.000596193185690465 0.00216450216450216 0.00263117240396501 0.00627572181209666 1 1 1 1.14494218683331 Sc:V_S 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 - -
M248T37 0.179132220023241 0.0088842059663553 0.0151515151515152 0.0209028636274643 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.18948819772975 Sc:V_S 0.0425368498488946 0.0110316826637016 down 3829 M248T37 248.163997285493 248.163322532582 248.166897783448 36.873 35.168 40.35 26 26 60979 36250.8984210526 12328.8868421053 52532.2126875 19684.9547222222 42089.9526315789 8927.66178947369 45419.6292 44999.3498823529 45261.7803157895 47328.335 44161.4147368421 46485.4798125 48490.3547368421 41662.635 55790.4157894737 199941.688235294 16807.7 45222.6035294118 105981.802105263 27685.3323809524 9753.94333333333 8729.59171428571 42143.6466 9093.94 16207.296 23045.583 [297][M]+ [M+Na]+ 225.167 8 7 198 TRUE FALSE 0 0 1 0 - - - - - - 1 2,7-dihydroxycadalene CPD-9752 12 Meperidine;Ketobemidone;beta-Eucaine;Dehydrocostus;Eremanthin;Dehydromyodesmone;3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone;Curzerenone;Furanodienone;Linderenol;Atractylenolide;Isodehydrocostus C07128;C11792;C14167;C09387;C09406;C09658;C15134;C16943;C16960;C16988;C17885;C17913
M248T398 0.335783746248041 0.000248500095751156 0.00216450216450216 0.00138465608021953 0.00627572181209666 1 1 1 1.01557320406091 Sc:V_S 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 0.14163037267137 4.73168488533653e-05 0.00216450216450216 0.00043698329913716 0.00627572181209666 1 1 1 1.35669912938075 Sc:V_S 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 - -
M248T43 3.036332870152 0.00287407563651422 0.00216450216450216 0.00857409471162084 0.00627572181209666 1 1 1 1.14450792906875 Sc:V_S 0.191345179595374 0.192491761487685 up 3827 M248T43 248.13564975177 248.129042489078 248.13829916735 42.697 29.638 63.317 35 26 8885 9535.55294117647 9222.98796153846 12421.4137931034 10588.1723684211 9207.968 19506.1867179487 21880.412 14603.7985714286 21312.2370833333 13989.79785 12615.7211666667 18598.9248 17379.3366666667 16175.2861111111 8941.1502631579 4187.8332 15368.0333333333 9517.91670833333 2505.40111111111 10352.7075 45843.5192 40082.9236363636 23550.2268235294 40944.3833333333 35366.4284210526 29637.7359473684 [293][M+1]+ 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M248T459 0.0465728475366294 1.7527148970737e-06 0.00216450216450216 4.79224861509197e-05 0.00627572181209666 1 1 1 1.95259014913379 Sc:V_S 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 102.603060697488 0.000114135357396441 0.00216450216450216 0.000802085712438708 0.00627572181209666 1 1 1 2.2566842273402 Sc:V_S 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 - -
M249T229 3.32342690754853 0.000886211587859598 0.00216450216450216 0.00349989574688119 0.00627572181209666 1 1 1 1.11423012863786 Sc:V_S 0.145072269841948 0.110259555789668 up 3872 M249T229 249.147822374531 249.145672779623 249.148753060043 229.162 226.334 236.613 13 13 4078 7585.50671929825 6674.47626923077 6488.49088235293 4859.0011904762 5680.70304347826 5636.8375 13865.5088571428 11622.3322465685 11057.5338877802 14157.0407223172 11793.8017286218 11214.5724378313 10088.2843743686 14825.3493745223 4176.84038888889 4849.24571468956 8297.02500000001 2289.9552631579 2656.14433942522 6262.01849999999 17902.4466666667 51750.0126666666 15901.1265563965 24175.026638031 17374.7051800815 17701.7474929146 [M+H]+ 248.143 123 1 145 TRUE TRUE 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
M249T278 0.144746375507316 0.000820718480935747 0.00216450216450216 0.00330678107620342 0.00627572181209666 1 1 1 1.33908172897101 Sc:V_S 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 0.194936409811706 0.00678222427216115 0.0151515151515152 0.0168331456127926 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.07760421176358 Sc:V_S 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 - -
M249T354 0.234652902971346 0.000209463641899186 0.00216450216450216 0.00122887427036364 0.00627572181209666 1 1 1 1.14171790085524 Sc:V_S 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 0.0750917748133206 0.00214873848490685 0.00216450216450216 0.00681802725561977 0.00627572181209666 1 1 1 1.44372791303192 Sc:V_S 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
M249T468 5.89240790151245 9.53190301029738e-08 0.00216450216450216 7.95808365843067e-06 0.00627572181209666 1 1 1 1.39845520756946 Sc:V_S 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 0.136324403202798 0.000229014505093697 0.00216450216450216 0.0013032475542993 0.00627572181209666 1 1 1 1.29755595732557 Sc:V_S 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
M250T378 11.3511122166593 6.51644636548092e-05 0.00216450216450216 0.000546461197710122 0.00627572181209666 1 1 1 1.69884793663773 Sc:V_S 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 - -
M250T443 0.238927956080564 0.000175770065558569 0.00216450216450216 0.00109114114348671 0.00627572181209666 1 1 1 1.30588670388737 Sc:V_S 0.336141337809546 0.260200184570098 down 3887 M250T443 250.092449456604 250.091269538414 250.09313452656 443.471 431.673 447.387 32 24 13278 30070.047368421 27506.85 51779.19065 29823.8296842106 34393.4009999999 32504.5340000001 66067.76515625 37699.3932631579 78677.112483871 65320.4513265306 36625.16 40244.853 63679.5046499999 87461.9263437501 48066.8914782609 43562.9647058824 92786.5967142856 84340.9545901639 49735.3116521739 68428.5742758621 28981.0457142857 23594.5819444444 17386.5552978516 73303.6420833334 19669.2762001439 29897.00168 [301][M]+ [M+Na]+ 227.108 [M+H]+ 249.09 31 16 88 TRUE TRUE 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
M251T336 0.29887445835931 0.000280751948192526 0.00216450216450216 0.00151621527556248 0.00627572181209666 1 1 1 1.11466580196222 Sc:V_S 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 3.80159761435608 0.00211600409585494 0.00216450216450216 0.00674196752167114 0.00627572181209666 1 1 1 1.25057017383723 Sc:V_S 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 28.9628769266603 2.5750975001106e-05 0.00216450216450216 0.0002888876079084 0.00627572181209666 1 1 1 1.66420988708736 Sc:V_S 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
M251T378 3.69655004370481 0.00334521795333698 0.00432900432900433 0.00965146686561542 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.23601993131195 Sc:V_S 0.223498566730496 0.206293726654659 up 3941 M251T378 251.167340103996 251.165387301278 251.178923633506 377.863 361.367 386.094 19 18 2734 2960.95232963562 3757.07560221354 3875.67428571428 4636.89846153846 2767.18398150276 4294.95688943302 4458.74942222222 7402.49825000001 5265.87968750002 7841.46420000003 4707.143125 7374.72416666668 6720.08117647059 7621.27666666664 800.763818181811 1881.11855899586 653.752000000004 3224.51883951823 3412.33825174967 1645.98605526195 13172.9117 14662.8263181818 12993.2294 5828.52272727277 8450.52866666667 15042.080037037 [M+CH3COO+2H]+ 190.138 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-(Octylthio)ethanol C18863
M251T39 9.03999693603563 9.69572578807375e-06 0.00216450216450216 0.000145770649731948 0.00627572181209666 1 1 1 1.53728078325692 Sc:V_S 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 3.93039058901062 0.00216611399042018 0.00216450216450216 0.00685034820262793 0.00627572181209666 1 1 1 1.21474340089671 Sc:V_S 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 9.17745146757486 0.000726383079416363 0.00216450216450216 0.00303392858511408 0.00627572181209666 1 1 1 1.56552532633877 Sc:V_S 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
M252T214 0.132712186468866 0.00171853463560305 0.00216450216450216 0.00575943236309307 0.00627572181209666 1 1 1 1.41436297107033 Sc:V_S 0.0995492765687664 6.62442697810552e-09 down 3958 M252T214 252.08613517161 252.085689932349 252.086826123738 214.357 208.104 217.226 20 20 8637 10756.35505 12153.4647058823 25562.6645 8545.3506 36435.4467142857 5511.70285714287 14988.1775909091 13738.1574090909 13724.4916666667 15804.114 15415.8555 12144.5568095238 12057.508575 13965.9371428571 28385.224 21933.94632 28239.7987042253 11311.6509090909 4595.33043478261 48748.8849545455 4903.26797485352 5056.72984313965 4185.92411743164 4741.99159656871 4631.55084228516 4719.73883300781 [M+H]+ 251.081 69 16 56 TRUE FALSE 1 score{0.9578}adduct{(M+CH3COO+2H)+}name{5-Hydroxyindoleacetate}labid{L0141} 0 1 1 5-Hydroxyindoleacetate HMDB00763 Organoheterocyclic compounds C05635 54-16-0 1826 1 N-benzoyl-L-glutamate CPD-11846 1 N-Feruloylglycine C02564
M252T258 0.228815765728934 0.000687678498413512 0.00216450216450216 0.00291457682258387 0.00627572181209666 1 1 1 1.20874104352914 Sc:V_S 0.250760385554158 0.253650891321282 down 3961 M252T258 252.10732120381 252.100648563879 252.108610964708 258.217 250.536 263.414 21 21 4980 3313.59925 8202.91756521739 2624.19054545454 19340.9823870968 11443.5134583333 2246.68727272728 6084.03424999999 12440.5748185378 12480.3632142857 9621.88679999999 11174.5263103448 6704.90999999999 12016.5973793104 10275.5558148148 21350.6685 12104.9045833333 21144.3881481482 22521.8628571428 26543.0337857143 23810.8933125 11208.4923260029 8972.28861999512 2092.86133333334 3912.94028571429 7873.65201542295 9946.91126078944 [M+H]+ 251.102 63 1 91 TRUE TRUE 0 0 1 0 - - - - - - 3 5'-deoxyadenosine;3'-deoxyadenosine;2'-deoxyadenosine CH33ADO;CPD-10129;DEOXYADENOSINE 5 Muramic;Deoxyadenosine;5'-Deoxyadenosine;Cordycepin;3-Oxohexobarbital C06470;C00559;C05198;C08431;C02517
M252T337 0.208150059872411 0.00509757196931508 0.00432900432900433 0.0133855531174294 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.33806299049348 Sc:V_S 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 - -
M252T365 8.2876850966092 0.00123041279133842 0.00216450216450216 0.0044730869473611 0.00627572181209666 1 1 1 1.3203777434567 Sc:V_S 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 0.215062817136112 0.000125353553118266 0.00216450216450216 0.000858847158514836 0.00627572181209666 1 1 1 1.33678473303629 Sc:V_S 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 0.0684378225318479 1.59917921942934e-05 0.00216450216450216 0.000208212071792145 0.00627572181209666 1 1 1 1.66931602652164 Sc:V_S 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 - -
M253T239 3.70433552178771 0.00818000079361069 0.00216450216450216 0.0195511830312016 0.00627572181209666 1 1 1 1.18214739264072 Sc:V_S 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 0.112220590392946 0.000197204617724469 0.00216450216450216 0.00118232263670912 0.00627572181209666 1 1 1 1.3906156160733 Sc:V_S 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 0.185102783877703 3.06671913542369e-05 0.00216450216450216 0.000325559996675197 0.00627572181209666 1 1 1 1.36080105850712 Sc:V_S 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 0.187722318348785 0.0088218516221916 0.00432900432900433 0.02078527244932 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.1754000896069 Sc:V_S 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 - -
M253T327 2.53073054323735 0.00161980000733326 0.00216450216450216 0.00550245266865564 0.00627572181209666 1 1 1 1.0173331431012 Sc:V_S 0.11143734265369 8.24292095936023e-09 up 3979 M253T327 252.986834906215 252.985882408522 252.987744379925 327.188 319.957 330.005 23 23 13485 35115.4575 19125.9605 17624.5888235294 11149.7472 18084.48 30093.9348181818 19840.2505714286 28769.3244722222 26895.6952727273 25536.91875 26014.6932631579 26892.1488 25058.0163157895 27052.0169411764 13794.2579456676 7118.77180000001 14924.4159490412 14273.517485119 19059.0552 8451.51947368421 52388.2532692308 66937.5841111108 34443.124736842 51309.44 42730.4842105263 43276.6451499999 [M+H-H20]+ 269.993 47 8 5 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M253T352 0.0103937722115795 1.58555850864676e-10 0.00216450216450216 2.33017642326999e-07 0.00627572181209666 1 1 1 2.35872034315382 Sc:V_S 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
M253T363 16.6554364728569 0.000179659487669113 0.00216450216450216 0.00110647281117117 0.00627572181209666 1 1 1 1.57606198647145 Sc:V_S 0.163185108911555 0.14386494972848 up 3978 M253T363 252.969326065303 252.966781839945 252.972589894772 363.0355 346.582 370.24 22 21 74286 22642.2568444824 25877.7847369159 18030.134609375 81396.5623579759 41175.68765625 692.579999999999 27460.5037402598 26538.8465600001 35602.7545194806 21640.8 26017.1007999999 33245.2510344828 31527.6229333333 25950.2705000001 9752.24787878787 7325.246 6258.77456896552 2766.63200000002 5315.36 3742.163625 91212.9505714285 134832.427 31637.1672608696 370712.214285715 53259.1885714285 67901.9652380952 51 2 14 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Methylmercury C11146
M253T40 2.86461754599365 0.0192835382550669 0.00216450216450216 0.0390565396325148 0.00627572181209666 1 1 1 1.0924090724184 Sc:V_S 0.336626368547536 0.295620003285644 up 3994 M253T40 253.08526821812 253.082255044855 253.087448407208 40.009 31.443 65.644 20 17 6040 1232.50966666667 7202.35167503357 7346.8395401001 7119.83744267055 7337.02907151442 6711.2890786391 5958.85263157895 3944.29252941176 10464.2496923077 6618.28266666667 6992.58461538461 10645.271899055 5815.81818181818 5980.99666666667 6942.94398588293 750.384 1508.64444444444 1257.8244 5394.71143668039 8144.5077419281 22994.1154583333 15978.5166470588 10713.792 11345.0226842105 9747.89573333333 15461.2085 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 demethylsuberosin;aucuparin;ergothioneine CPD-8192;CPD-14666;Ergothioneine 15 4'-O-Methylisoflavone;1-[2-(4-Hydroxyphenyl)-1-benzofuran-3-yl]ethanone;7-Methoxyisoflavone;3'-Methoxyflavone;Naproxen;6-O-Methyleuparin;Aucuparin;Kawain;Demethylbatatasin;Dihydroresveratrol;NOPM;Osthenol;Demethylsuberosin;Pindone;Ergothioneine C03074;C15111;C15616;C20872;C01517;C08762;C09918;C09947;C10253;C10255;C11492;C18080;C18083;C19141;C05570
M253T401_2 6.49283672964649 0.000610595327133056 0.00216450216450216 0.002672105397634 0.00627572181209666 1 1 1 1.43580392187613 Sc:V_S 0.22282964278279 0.223572769381926 up 4004 M253T401_2 253.128723301525 253.125053046008 253.129468112247 401.3885 377.477 407.278 26 23 14695 32542.6072794596 4415.65916666668 37745.7292173913 41408.59125 43836.3365 12128.3502631579 46454.0085 46639.4025999999 26892.0928421053 42318.8178947368 49546.0028913044 42611.9127179487 26013.80835 45591.4020512821 5264.98666666665 21976.5484203762 4957.18724999999 5682.582 3284.0345 23259.7882640942 43292.83115625 59091.8410128205 101927.896604651 71419.9088571428 173619.6335 99281.8756153848 98 4 21 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M254T116 0.015892937694575 0.0028785771926975 0.00216450216450216 0.00858204197907889 0.00627572181209666 1 1 1 1.81647876168178 Sc:V_S 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 0.0791556096911411 0.00338601210259205 0.00216450216450216 0.00973571638302146 0.00627572181209666 1 1 1 1.3630153591892 Sc:V_S 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 0.101743540715087 0.00191402607170134 0.00216450216450216 0.00623523745766103 0.00627572181209666 1 1 1 1.48527621257319 Sc:V_S 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
M254T302 0.255582946383791 8.60134974916882e-05 0.00216450216450216 0.000658149146940657 0.00627572181209666 1 1 1 1.19423930547448 Sc:V_S 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 0.18630817810755 0.0042941182050032 0.00865800865800866 0.0117191150734036 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.29480630425316 Sc:V_S 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 0.253974646545512 0.00492400440062582 0.00216450216450216 0.0130457076273518 0.00627572181209666 1 1 1 1.2159691238504 Sc:V_S 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 9.40958736399704 0.000350683686577984 0.00216450216450216 0.00178561632875589 0.00627572181209666 1 1 1 1.33070174549364 Sc:V_S 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
M255T147 3.42367662901084 0.0256285551493947 0.00216450216450216 0.0493635194776267 0.00627572181209666 1 1 1 1.02047540513159 Sc:V_S 0.330947025572212 0.299254938220233 up 4076 M255T147 255.100576235485 255.097728990596 255.103190189307 147.134 121.546 154.032 16 14 35919 34850.6781680458 110184.873155293 69305.8847045898 5323.45 68530.2783261813 152441.37405097 55399.7604571428 20521.2590857143 42209.17631572 35311.9329756098 23990.8200645161 34734.5727605046 36148.4274576271 22238.7851612903 5547.61533333333 687.400999999997 14387.951 11641.1327362061 12805.7944335938 14066.1288530622 54971.8085714286 41625.8776666667 76777.0717808219 39120.128 24843.72 32294.3336550395 21 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 10-(methylthio)-2-oxodecanoate;6-(N-isopent-2-enyl-N-methylamino)-purine CPDQT-41;CPD-5484 7 Ketoprofen;Chalepensin;(R)-4-Methoxydalbergione;4'-Methoxyflavanone;Encecalin;Mexicanin;2-Oxo-10-methylthiodecanoic C01716;C09165;C10505;C19895;C09005;C09503;C17232
M255T242 0.237876131628031 1.72402370167841e-05 0.00216450216450216 0.000219841070071942 0.00627572181209666 1 1 1 1.11482226547169 Sc:V_S 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
M255T279 0.230893313047991 0.00216335398874953 0.00432900432900433 0.00685013542842129 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.32671699685783 Sc:V_S 0.233694484073882 1.71953290051418e-08 down 4072 M255T279 255.098919479891 255.096883258911 255.101325372918 279.483 270.167 287.115 15 14 4443 10432.8794642857 9549.09636579241 9526.83966299204 8854.81381007603 10869.3685695103 12079.570692796 7662.56884615384 8646.16823076924 5499.49499999997 5711.43954545452 8158.15617370605 7577.45745098041 5287.29933333333 9871.10687255859 10343.802631579 4172.40839999998 10034.3359285714 15358.7652105263 5662.70666666669 12403.305 8215.26825000001 4568.04183959961 2384.43400000001 3282.55191200658 1069.15065341526 2608.94794464111 [M+H]+ 254.093 45 7 66 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 Ketoprofen;Chalepensin;(R)-4-Methoxydalbergione;4'-Methoxyflavanone C01716;C09165;C10505;C19895
M255T317 0.164116656358615 0.00332555459477702 0.00432900432900433 0.00961597279163635 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.2763608636448 Sc:V_S 0.489537483007744 0.055069637926225 down 4048 M255T317 254.561012402609 254.557139062982 254.563237859368 317.3395 311.152 320.236 14 14 7860 3536.72302246094 2902.10666666668 1210.35457356771 6059.91690000001 5221.66925 3333.27650000001 3958.75899999997 3665.41397094727 3743.12935791016 4584.44262695312 3946.684 3514.44699999998 4634.16004943848 10175.49 8246.25900000005 21461.1165 3807.70199999999 3844.31520000002 2870.8026292589 2077.37175292969 6201.22063293457 2105.02774999999 1021.85523071289 1543.07999999998 2076.41776733398 4059.21635294118 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M255T362 0.0991983481815905 9.40033372455955e-06 0.00216450216450216 0.00014297506287147 0.00627572181209666 1 1 1 1.66402664126656 Sc:V_S 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
M255T478 3.24758387078978 0.0171829558747862 0.00216450216450216 0.0355856988232978 0.00627572181209666 1 1 1 1.12686642239723 Sc:V_S 0.39557029149459 0.17881927798607 up 4054 M255T478 254.983270631514 254.982052021472 254.987842448883 478.219 474.032 487.533 13 13 2290 10227.9613148082 4708.17791331898 5884.07065748132 8216.68482241423 9623.63100918857 14776.1332175515 6570.98 11220.30359375 7920.65384210525 14431.8905238095 11032.6281499448 16546.5012140689 14445.7904347826 4373.76423529411 7325.96154785156 5206.86133321126 4377.40543910435 6856.98712423573 5600.66476821899 624.846800000003 10413.3880714286 18472.2879166667 12085.9847333333 9370.46210526314 11688.0942857143 10081.6594444445 [M+Na]+ 232 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M255T509 5.58147399917498 0.000924485185589267 0.00216450216450216 0.00360823554581836 0.00627572181209666 1 1 1 1.17527143130337 Sc:V_S 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 - -
M256T349_1 9.86681795043115 0.000447464178257693 0.00216450216450216 0.00212903130059721 0.00627572181209666 1 1 1 1.3834771117148 Sc:V_S 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
M256T362 0.322953439139527 0.000321363667809216 0.00216450216450216 0.00167923228552575 0.00627572181209666 1 1 1 1.057759389177 Sc:V_S 0.219612952707016 0.152594864172963 down 4089 M256T362 255.9900085508 255.979814837827 255.990940056267 361.7305 360.004 365.434 20 20 3185 1762.77818181818 6347.55240047679 4268.00338461538 7902.15670588236 12492.8691428572 5173.10238095236 8532.74800000001 10689.2551153846 8237.52187500001 8502.36700000001 5310.64874999998 7072.7005 6202.30394117647 5909.253 11322.5444 14851.6511111111 9248.51199999996 6383.07285714284 4860.16714285714 11406.0504545454 4724.1943879969 2392.54002685547 3114.90252855089 7559.21249999998 3542.14678446452 3261.64266967773 [314][M+1]+ 51 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M256T386 0.199382369682697 0.000490708490718499 0.00216450216450216 0.00227924279387956 0.00627572181209666 1 1 1 1.40766222383796 Sc:V_S 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 0.152679289092676 0.000105492029825752 0.00216450216450216 0.000758111121431154 0.00627572181209666 1 1 1 1.46728324622979 Sc:V_S 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
M256T505 4.36099603930743 0.000197405441312693 0.00216450216450216 0.00118292343196398 0.00627572181209666 1 1 1 1.22445680264405 Sc:V_S 0.316660044986093 0.228042828258772 up 4095 M256T505 256.029527569683 256.029206976712 256.030154191761 505.269 498.12 511.761 15 15 79614 91263.7139670632 35456.4671999999 75618.9603333333 113421.68522644 135637.400217391 131467.111824729 297052.670608696 401542.159225805 151614.177000001 202964.442630934 175855.883078835 235073.173496246 229148.170715332 203639.074071429 93065.7154090906 68310.6036962891 95999.896733823 50816.804666667 69393.1833333331 110170.852486747 316417.639556885 567971.11 688901.569999999 223123.570526316 539167.920000001 480603.020857142 [M+CH3CN+H]+ 214.002 84 12 209 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M257T201 6.7237598937497 7.09859980145636e-06 0.00216450216450216 0.00011738148785615 0.00627572181209666 1 1 1 1.4867156857292 Sc:V_S 0.169305396630571 0.140382664574451 up 4148 M257T201 257.13736043191 257.136165953779 257.138168605972 200.738 193.994 207.32 24 24 5377 6624.27000000001 5388.23536842105 2715.32873333334 4156.756875 3562.06411764705 10042.032 8434.50203846154 12315.617826087 10667.3417307692 12754 10928.901375 11237.39775 10563.392 14369.4833333333 2504.88965517241 2971.35468597412 3303.33882352941 1058.1038 2426.51806259155 1793.60357142857 29751.616 40512.7273584906 13972.203 22102.3618867924 21548.47275 17097.46875 [M+K]+ 218.169 99 4 247 TRUE TRUE 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 17 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 C09729;C09730;C09737;C09744;C09745;C09938;C16779;C16966;C17090;C17494;C17501;C17914;C17954;C19677;C19939;C20262;C20308
M257T242 0.256073588065431 0.000148738381257951 0.00216450216450216 0.000966676146185587 0.00627572181209666 1 1 1 1.08842826718243 Sc:V_S 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 0.0817699998440163 0.000341908340694723 0.00216450216450216 0.0017469866847231 0.00627572181209666 1 1 1 1.66530279033358 Sc:V_S 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 - -
M257T31 0.314556825190034 0.00025510480400872 0.00216450216450216 0.00140810665761996 0.00627572181209666 1 1 1 1.03265429534747 Sc:V_S 0.142749801761199 0.114319140815489 down 4157 M257T31 257.266585223881 257.265723775493 257.267325493794 31.198 29.535 34.235 19 19 11961 10819.9444444444 23586.7086486487 8510.80027777778 15117.7454827586 17309.5286486486 17051.9781176471 6203.69585714286 8977.55269565217 8498.1252196983 6936.97964364832 8644.13316275857 9040.67584991455 9394.31074879386 8633.48343189557 24373.2839411765 16177.625 17473.2433333333 19101.3977777778 28518.1203684211 11345.5183043478 8355.40588235294 6706.973 8033.207 12686.015 10526.5503079414 6540.064375 [320][M+1]+ 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M257T327 0.392196002349547 0.0156933055368893 0.0411255411255411 0.0329416284811002 0.0710421667665276 0.861111111111111 0.5 1 1.03146805698174 Sc:V_S 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 0.16062672541619 0.000366603841694743 0.00216450216450216 0.00183802190482093 0.00627572181209666 1 1 1 1.32846499882868 Sc:V_S 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_1 0.230462479765313 0.000129005000402148 0.00216450216450216 0.000877726730166701 0.00627572181209666 1 1 1 1.21424488713653 Sc:V_S 0.314726907353318 0.159166834299523 down 4137 M257T386_1 257.076366513417 257.075015735897 257.077140534219 386.201 382.279 387.871 13 13 21530 39928.9422245026 11442.5039164225 16042.8404947917 30298.2600002289 36497.2022058824 24892.6476783752 10232.1051428571 14288.2965 14224.6907777777 14288.3955263158 13663.3411764706 14047.9753846154 14280.599375 25402.9480878045 47442.7915326287 26933.0672743056 32849.4211066751 30246.3676273122 70771.9710741545 29974.9275620404 14115.8588235294 11285.7815 15507.1617647059 18463.1626315789 14846.8515294117 19053.2206666666 [M+K]+ 218.122 57 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M257T386_2 0.134640339181528 0.0021401158147339 0.00216450216450216 0.00680404046344685 0.00627572181209666 1 1 1 1.5377919025398 Sc:V_S 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
M257T465 0.118763899790909 7.24821728723462e-05 0.00216450216450216 0.000584881885010415 0.00627572181209666 1 1 1 1.3016614472709 Sc:V_S 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
M257T510 4.07383180027387 0.000163570404809738 0.00216450216450216 0.00103951202667464 0.00627572181209666 1 1 1 1.02131255805891 Sc:V_S 0.455418595539939 1.64064337893089e-08 up 4126 M257T510 256.965220011304 256.96338635076 256.966560011794 509.938 503.22 515.035 25 24 10936 3705.38257142849 7352.85214285713 2686.22749999998 6856.74338461537 14833.0761108398 5838.05471428568 99481.0282666665 48677.5354782608 42312.0672000001 39669.69725 34991.8305882352 49055.4749999999 51910.9383333334 20084.2132857143 8554.95029999997 5312.78516666666 11238.26 6568.71141176476 12118.0626085069 7629.32342105264 32439.6553846153 19280.0699999999 26977.8315789474 29513.4114545454 33691.2058636363 34177.945826087 [M+K]+ 218.003 [M+Na]+ 233.981 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ferrous C17382
M257T514 0.148287431650962 0.00051034123352293 0.00216450216450216 0.00234777095335196 0.00627572181209666 1 1 1 1.3950976198222 Sc:V_S 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 9.01929621068551 0.00052048975180089 0.00216450216450216 0.00238480047230049 0.00627572181209666 1 1 1 1.40952042982899 Sc:V_S 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 0.16114190769433 0.00366754815697747 0.00216450216450216 0.0103279913009782 0.00627572181209666 1 1 1 1.38317385918792 Sc:V_S 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 0.161985733812822 9.99659766629681e-05 0.00216450216450216 0.000730453690258867 0.00627572181209666 1 1 1 1.24147633861783 Sc:V_S 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 - -
M258T382 0.00966929750367143 4.00035491698937e-06 0.00216450216450216 8.23680783871174e-05 0.00627572181209666 1 1 1 2.31215950893111 Sc:V_S 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
M258T405 5.10717523717548 0.00016460631288349 0.00216450216450216 0.00104215208431405 0.00627572181209666 1 1 1 1.14004907210342 Sc:V_S 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
M258T436 0.228268957097094 0.000643622842127823 0.00432900432900433 0.00277792722279619 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.06114811926539 Sc:V_S 0.0917802304814023 1.45715551362048e-08 down 4172 M258T436 258.107851962672 258.107252063794 258.109175503064 436.031 431.615 443.016 27 26 311234 266206.02 219013.8 37592.2215 1175814.16894737 661885.014 842029.686842106 280840.285000001 253827.644 277039.437631578 276007.455789473 261515.025 262186.437631579 333042.347368422 276545.689105262 226584.54 222973.60263158 702529.578947371 468372.667368422 586921.696578949 331137.461052633 141227.027315789 137039.852833333 75411.3455555557 131262.876190476 128376.632333333 276171.20053125 [327][M]+ [M+NH4]+ 240.071 7 14 440 TRUE TRUE 1 score{0.9915}adduct{M+}name{Glycerophosphocholine}labid{S0106} 1 score{0.9914}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
M258T466 0.144215845538685 0.000225533921051049 0.00216450216450216 0.00128900752627863 0.00627572181209666 1 1 1 1.18607107824708 Sc:V_S 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 - -
M259T278 0.125340570302791 0.00157074370643259 0.00216450216450216 0.00537306772084024 0.00627572181209666 1 1 1 1.22752285298375 Sc:V_S 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
M259T320 4.63469466328801 0.00498926183814256 0.00432900432900433 0.0131610391364241 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.05057705127253 Sc:V_S 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
M259T336 5.32753372782654 0.000315122571726735 0.00216450216450216 0.00165841364180448 0.00627572181209666 1 1 1 1.35700481168817 Sc:V_S 0.0913093115407669 0.00723940717074547 up 4198 M259T336 258.916352935473 258.914963633416 258.917366448301 336.001 324.977 339.586 29 25 7764 10714.5315151515 8675.9841 8948.10944444444 6609.37591304348 8745.29117647058 4823.78199999999 9877.42563157894 10525.7077714286 10494.8671935484 9099.46874999999 8774.76142857142 8902.91238095241 8743.25052631579 7702.33235294117 2104.82900000001 2852.19529411766 3539.05875 1907.20000000002 2620.16000000002 3189.76153846154 12304.2023809524 15790.2440185547 10399.5088235294 44819.2204347826 15231.205 15316.6986571428 78 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 PPPi P3I 1 Triphosphate C00536
M259T373 3.88093587962263 0.000778132185021062 0.00432900432900433 0.00318210930529449 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.06541530222478 Sc:V_S 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 0.112496154657369 0.000443223958003198 0.00216450216450216 0.00211274986777003 0.00627572181209666 1 1 1 1.55619448061842 Sc:V_S 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 - -
M259T416_1 0.0951446378950344 0.000203225983229025 0.00216450216450216 0.00120551356449226 0.00627572181209666 1 1 1 1.49883294193935 Sc:V_S 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 8.91767840701979 1.93723638662784e-06 0.00216450216450216 5.14132916424006e-05 0.00627572181209666 1 1 1 1.56740795216028 Sc:V_S 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 3.51370675150473 0.000179776409732838 0.00216450216450216 0.00110661321949161 0.00627572181209666 1 1 1 1.11520714571743 Sc:V_S 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
M259T613 0.0835397481274436 5.73401394545986e-06 0.00216450216450216 0.000103760234988809 0.00627572181209666 1 1 1 1.69628917786867 Sc:V_S 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 6.72975868480872 0.00956828393788706 0.00865800865800866 0.022205746991263 0.0193705438234458 0.944444444444444 0.75 1 1.18142499014901 Sc:V_S 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
M260T446 0.162252120320641 2.96755481479571e-06 0.00216450216450216 6.82769901321979e-05 0.00627572181209666 1 1 1 1.3668323044923 Sc:V_S 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 8.62276790369852 5.29112474109769e-05 0.00216450216450216 0.000469492479857249 0.00627572181209666 1 1 1 1.43086667174497 Sc:V_S 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 0.0553510213909821 2.93544416994988e-05 0.00216450216450216 0.000315466335521944 0.00627572181209666 1 1 1 1.73672787637338 Sc:V_S 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 - -
M261T367 0.226213018749508 0.000316711133320666 0.00216450216450216 0.00166396262240732 0.00627572181209666 1 1 1 1.26071433956939 Sc:V_S 0.214248178974362 0.197077512486895 down 4306 M261T367 261.130330486097 261.129630151689 261.131434853577 366.617 360.12 373.234 23 21 5126 7316.76000000003 50535.4479591837 35188.6333333334 12969.64625 13610.8517368422 16448.8607727273 9171.06150000004 19167.4533333333 17381.4905 19010.25 15271.5382608696 19103.312 19521.3486 19345.4216 62632.3685490195 34209.585 41734.08 59445.817 32054.3417142858 39654.1135384615 16369.3735656738 11782.3313724912 15438.5679411765 5196.96812438965 22580.1233000579 18958.4158090445 3 2 29 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pirimicarb C11079
M261T42 0.0729152829067109 4.97762266634497e-05 0.00216450216450216 0.000449385981904073 0.00627572181209666 1 1 1 1.65951745954784 Sc:V_S 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
M261T423 4.10796928844428 0.000716469432863588 0.00216450216450216 0.00300732992580407 0.00627572181209666 1 1 1 1.23407743141861 Sc:V_S 0.159073671449322 8.11948171729785e-09 up 4307 M261T423 261.143743020326 261.142862363809 261.144859031172 423.032 409.158 424.162 27 26 50050 50022.3533333334 52539.3375263159 62609.3142105263 56397.8400000002 56185.6357894737 75927.7200731706 85439.9404736845 82701.3809999999 94073.8397499998 91962.873263158 86727.7182222223 96340.2063157899 128773.289666666 90131.5736666666 37232.7900000001 49405.2497872341 38193.1947368421 34545.8918181818 20445.1976666666 29552.023 107495.42 115159.857473684 212129.532 198402.947368421 240838.394210527 282190.737297297 81 8 242 TRUE FALSE 0 0 1 0 - - - - - - 2 m-topolin;o-topolin M-TOPOLIN;CPD-6161 1 Methaphenilene C11113
M261T454 4.38452698008287 0.000615957439534439 0.00432900432900433 0.00268812606407067 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.05670816245131 Sc:V_S 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
M262T119 0.0964844607395376 0.0103239807174205 0.0151515151515152 0.0235916503974174 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.55175870435181 Sc:V_S 0.291762687293971 0.103097808323584 down 4322 M262T119 262.029119584059 262.024667534189 262.029645995197 119.203 101.587 133.325 31 22 23258 27022.9615555556 6033.92893981934 137731.726704545 10697.0917241379 22219.4842580645 3752.62835131193 36281.7076363636 83720.8517142857 89058.779516129 89623.136 56087.7051428572 51423.702 61652.4389743589 75556.3442 110936.466666667 336424.440441176 23775.6608571428 25602.8075 91934.8358108107 15451.5416 771.130200000001 707.555111111109 61089.1014324324 7349.05544825963 10530.1822795039 13779.0971052632 181 7 99 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M262T27 0.00102764493978718 4.864367461983e-08 0.00216450216450216 6.34638843896958e-06 0.00627572181209666 1 1 1 2.67453336771148 Sc:V_S 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 0.169496263913474 5.68069196899004e-06 0.00216450216450216 0.000103386835107455 0.00627572181209666 1 1 1 1.31163954640003 Sc:V_S 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 0.0803984330359623 0.0136176111118859 0.025974025974026 0.029376599491944 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.38315011010002 Sc:V_S 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 0.143306671069549 5.66836898396182e-05 0.00216450216450216 0.000491830362689587 0.00627572181209666 1 1 1 1.44100951004603 Sc:V_S 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
M262T464 5.42173967261315 1.01671899916943e-05 0.00216450216450216 0.000150170418005464 0.00627572181209666 1 1 1 1.4339607055226 Sc:V_S 0.201079872985054 0.158578496218468 up 4338 M262T464 262.138847813557 262.138059656059 262.14014158655 463.738 457.627 484.365 23 21 17377 26959.0449157715 17867.213 24734.2045935059 21731.2117866848 24616.9095129395 36572.7584387738 56007.3656624999 31667.8986206897 35352.8829473685 33680.7972222222 35447.3964499999 30892.1563636363 35380.2181739131 36015.6447368421 9171.12178947367 10226.1978947368 12078.3879069767 8584.08300000002 4251.3716 11489.4565116279 75149.2873043478 52504.2811111111 104842.4454 42547.2 97359.9694736845 75987.4500000001 [M+Na]+ 239.146 127 8 106 TRUE FALSE 2 score{0.963}adduct{(M+H)+}name{Lys-Asp}labid{n01142};score{0.8536}adduct{(M+H)+}name{.alpha.-L-Asp-L-Lys}labid{n01145} 2 score{0.9537}adduct{(M+H)+}name{Lys-Asp}labid{n01142};score{0.8481}adduct{(M+H)+}name{.alpha.-L-Asp-L-Lys}labid{n01145} 1 2 Lys-Asp;.alpha.-L-Asp-L-Lys -;- Organic acids and derivatives;Organic acids and derivatives -;- -;- -;- 0 - - 0 - -
M262T62 0.108473285156987 0.0173619963558202 0.025974025974026 0.035886953438006 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.24733029492716 Sc:V_S 0.234196375687202 0.199905445253107 down 4324 M262T62 262.041955373398 262.040219326592 262.043399516392 61.677 54.768 67.767 13 13 6483 4905.80822844732 1178.67701287703 7545.94797951835 1471.15658823529 4784.92728855299 1034.05736446381 7975.89257142858 7715.95445496695 4487.78220000001 9719.96461670974 6697.6984 8255.27619047619 10049.2192380952 9556.41445652174 15517.2267058823 49887.9827221462 3333.65278930664 2694.21348953247 10149.85475 1401.3425 656.648180007935 1094.92417049408 7023.52588372093 609.3482 2658.12909090909 1715.68725 [M+3Na-2H]+ 195.085 [M+2Na-H]+ 217.067 48 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T27 0.0137405333279779 5.73429228745755e-07 0.00216450216450216 2.4658663646463e-05 0.00627572181209666 1 1 1 2.10607381344461 Sc:V_S 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 0.23178880348522 0.00574723843099557 0.00216450216450216 0.0147565586881884 0.00627572181209666 1 1 1 1.11675329244833 Sc:V_S 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 - -
M263T317_1 0.151055721692822 0.00937880874556752 0.00865800865800866 0.021833608464367 0.0193705438234458 0.944444444444444 0.75 1 1.26828819826304 Sc:V_S 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 - -
M263T358 0.070055095273741 0.000927798433968223 0.00216450216450216 0.00361435592715851 0.00627572181209666 1 1 1 1.74729477504125 Sc:V_S 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 - -
M263T39_2 2.70937267316396 0.0145309712837068 0.00216450216450216 0.0309437836229923 0.00627572181209666 1 1 1 1.03499284793165 Sc:V_S 0.231604107284151 0.232754702418413 up 4376 M263T39_2 263.12707534356 263.123648589331 263.134158492683 39.26 32.342 47.459 24 23 5463 7377.60833333333 8660.9814117647 12566.8673684211 5683.826 9853.82374025974 5615.073 12581.6804444444 7653.102 9424.254 7125.44538461539 13718.5741935484 8845.82131818182 11015.0975 11363.429 6826.23789473684 14134.681675752 13870.5417766571 10102.6812309265 1659.265625 3113.94909090909 41443.4897142857 47826.7622608696 29036.0732727273 21183.1412903226 23219.7606666667 37775.2833442623 [M+2Na-H]+ 218.162 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T411 0.104478839628516 8.28020436812965e-05 0.00216450216450216 0.000643967070341426 0.00627572181209666 1 1 1 1.58558424712072 Sc:V_S 0.367426980852749 0.110476013825813 down 4371 M263T411 263.086916474841 263.086197041859 263.094649095081 411.344 408.806 420.667 35 22 42823 21371.792 22993.0370967742 10081.2223076923 113209.6619375 108899.120411765 103095.465405405 57042.723647059 42908.3718000001 46930.7200000002 49597.6274999999 88233.7418181818 45361.7888235294 39217.3024285716 89721.6833333332 35247.6799999998 67045.5217058825 72710.841 27201.6642857142 59155.7118750001 42515.5599375002 13440.6853872446 21078.7671015813 8561.27031531701 3840.96477777779 6285.98573076923 13163.6100980319 [M+H]+ 262.079 111 12 129 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T509 10.3471061658837 0.00114322459913148 0.00216450216450216 0.0042347233060309 0.00627572181209666 1 1 1 1.37955322047069 Sc:V_S 0.819406643908004 1.14557715942373e-08 up 4388 M263T509 263.472855709141 263.471399267471 263.474488074437 508.571 502.6 512.019 13 13 8885 0 195.678344726562 51.9972229003906 0 0 0 40552.5150000002 12557.9326153847 8195.90849999995 8705.27538461541 7727.97653846152 13899.93 19793.5015384615 1780.56124999998 83.0736694335938 187.575465611049 994.78769155649 0 0 132.243200683594 12648.1465 2116.6695 3304.49846153848 843.458312988281 1350.87316666666 1243.39533333333 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M264T27 0.00500167810750446 6.18150852688795e-07 0.00216450216450216 2.53254321335945e-05 0.00627572181209666 1 1 1 2.3455780163951 Sc:V_S 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 - -
M264T357 0.126290544706492 0.00026306826466889 0.00216450216450216 0.00144258096441798 0.00627572181209666 1 1 1 1.44660173345445 Sc:V_S 0.186431120675407 2.40708124600567e-08 down 4401 M264T357 264.07661021 264.075376428243 264.086633089192 356.544 340.313 358.972 13 13 10617 17374.9812316895 28400.9599999999 51385.3666666665 827.647333333335 17008.0875617133 15946.3795069644 16527.1510769231 10640.136 12411.5695294118 13418.7375 13267.8744 8957.29719623766 15475.9502756219 11392.9172636333 25850.756909091 20033.4422999999 11724.9731445312 38041.6635294117 20564.6509090909 20518.51155 4096.76109313965 5412.15566220491 8160.47729492188 1144.83840637207 6089.63096923828 5463.70063219572 134 6 119 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 7 Gemcitabine;Benquinox;1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol;alpha-[3-[(Hydroxymethyl)nitrosoamino]propyl]-3-pyridinemethanol;4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol;2-[2-(4-Pyridinyl)-1-butenyl]phenol;Navenone C07650;C18924;C19577;C19580;C19603;C15043;C17019
M264T391_1 3.60637508363454 6.7203502662418e-05 0.00216450216450216 0.000556884490016109 0.00627572181209666 1 1 1 1.08320210147906 Sc:V_S 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
M265T278 0.113891563709502 0.0019192625158645 0.00216450216450216 0.00624741834156611 0.00627572181209666 1 1 1 1.26793051532795 Sc:V_S 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 - -
M265T317 0.158053009906714 0.00121872053428616 0.00216450216450216 0.00444631810078228 0.00627572181209666 1 1 1 1.52194112454438 Sc:V_S 0.349510450454361 2.55164298015154e-07 down 4430 M265T317 265.023244557555 265.018651363678 265.031187089736 317.2395 304.824 327.925 24 21 8362 12727.8013333333 11518.8157894737 8466.55529166666 14734.755 12628.9552941177 13357.0481249999 11491.8966111111 21646.5679411765 11826.97032 7107.16692307692 11085.8812866211 14094.3461538461 9348.94838709677 16808.5815002441 12552.4416666667 21552.1259245283 12725.4546363636 10828.6798823529 21736.76 13529.9048583984 3442.92160000002 2630.50010000001 674.228571428572 11311.097269694 5519.22701416016 3421.325 25 2 17 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M265T324_2 0.078574784649694 3.91223554147058e-06 0.00216450216450216 8.15534632288469e-05 0.00627572181209666 1 1 1 1.55503927391873 Sc:V_S 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 6.65406831287824 0.00372812778343013 0.00432900432900433 0.0104585059293219 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.15097676431655 Sc:V_S 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 0.128372742120491 4.42964955815963e-05 0.00216450216450216 0.000419564389059933 0.00627572181209666 1 1 1 1.46732901033108 Sc:V_S 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 0.221081838796586 0.00577167261157165 0.0151515151515152 0.014804403939121 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.13136443194157 Sc:V_S 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
M265T383 0.213260574162581 0.000375697340979627 0.00216450216450216 0.00186689502869716 0.00627572181209666 1 1 1 1.12659203315571 Sc:V_S 0.168074029635639 0.134163744176762 down 4427 M265T383 264.998084923307 264.996915405679 265.006031275469 383.011 377.387 385.444 21 21 17429 35184.3028571428 26377.1627142858 1835.20000000001 87763.2395714285 78680.1624545453 61305.8590476191 22228.0040869565 22971.888736842 30745.1538947368 26240.088 27107.0745882353 24239.824 18554.1257142857 19927.7581176471 38681.7969999999 62239.1593333332 42266.5458823529 33147.042 48293.331 18134.1766666667 24439.2067296645 16597.5636428571 9817.89010959202 4514.52931671143 9191.44327103464 6750.44628567166 [M+K]+ 226.035 160 5 41 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M265T441 0.114705411673838 8.96895916863563e-05 0.00216450216450216 0.000677251464005454 0.00627572181209666 1 1 1 1.64346732006136 Sc:V_S 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 0.0315729708194879 1.27885834887471e-07 0.00216450216450216 9.7003468436903e-06 0.00627572181209666 1 1 1 2.02162240688795 Sc:V_S 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
M265T645 0.2160264481732 0.00531701865543984 0.0151515151515152 0.0138270710754272 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.07039033676541 Sc:V_S 0.88512872300299 0.251494158609132 down 4454 M265T645 265.252092978955 265.251372292207 265.25255849758 644.706 630.583 658.755 44 24 2856 18298.7406451613 11479.2661875001 24488.3736530651 2302.68366666658 91085.0563535913 9449.05411764712 9581.18699999984 20137.8894287109 11598.8879999999 14651.6320769229 17720.0886 86760.3234652407 84898.879136612 73987.6694911242 20272.334848485 38908.1302325582 23835.2732432433 91641.91425 94913.7670564102 92453.7714705882 7817.59823529413 31792.5667415731 39579.2160919541 6710.73724999991 7202.55685714297 13587.7056 [M+H]+ 264.246 173 22 18 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M266T27 0.149840331503784 0.000160384845546196 0.00216450216450216 0.00102703955832605 0.00627572181209666 1 1 1 1.29364791762089 Sc:V_S 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 0.253814628128275 0.000615074256750158 0.00216450216450216 0.00268626598685424 0.00627572181209666 1 1 1 1.04485449807754 Sc:V_S 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 - -
M266T324 0.296127954855571 0.0188159039374457 0.00216450216450216 0.0383062480679738 0.00627572181209666 1 1 1 1.15659143741205 Sc:V_S 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 0.261804557580543 0.00837563544283869 0.0151515151515152 0.019921575136851 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.28705764008091 Sc:V_S 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 0.195213308381097 0.0248680472729434 0.00216450216450216 0.048166990409884 0.00627572181209666 1 1 1 1.40918461670738 Sc:V_S 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 52.7826359132497 4.15780560920925e-09 0.00216450216450216 1.35787001520759e-06 0.00627572181209666 1 1 1 2.14563453507708 Sc:V_S 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 0.126240058118778 2.69977881174314e-05 0.00216450216450216 0.000296783496643035 0.00627572181209666 1 1 1 1.39535118388385 Sc:V_S 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 14.9549617562767 5.18623109802581e-06 0.00216450216450216 9.72480367136992e-05 0.00627572181209666 1 1 1 1.72863854009285 Sc:V_S 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 - -
M266T457 44.0018563568644 3.88818650067872e-07 0.00216450216450216 2.0227171986053e-05 0.00627572181209666 1 1 1 2.03616669848652 Sc:V_S 0.312404528972647 0.155296142178407 up 4484 M266T457 266.159402215837 266.158960905865 266.15971989198 456.693 452.978 462.02 19 19 199532 77075.7174355643 74304.4499999999 403639.857777779 651478.305714286 188970.839217392 575421.921130436 1447559.5708421 1495995.63215 1475150.57378205 1435548.08026667 666038.616190475 1455314.33710256 1484508.78851282 546296.04095459 44168.6516462054 28104.2661904762 50962.4077272727 18589.2828571428 64541.5644761905 26804.0725423879 909527.223000001 1009547.18861898 1335420.04949951 2503318.18431325 1693195.17149658 820889.690526316 80 18 572 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Esprocarb C14526
M266T459 0.244232639096313 0.000937770737251174 0.00216450216450216 0.00364127695102793 0.00627572181209666 1 1 1 1.22976647921715 Sc:V_S 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
M266T498 0.257933654139603 0.0012778227628959 0.00432900432900433 0.00459430037411837 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.13680995962436 Sc:V_S 0.336404970542829 0.186514064688323 down 4469 M266T498 266.063143328238 266.061283687226 266.064540171025 498.13 494.637 501.586 16 16 2001 12593.2581657997 4767.22714824061 9399.21898466965 4480.35084210528 6973.94283333333 10670.2939385308 5502.51666666666 6995.64439655172 3595.8165 7347.65705762591 6152.53151851852 7781.82550000003 9916.83414814815 10923.4197333333 15252.5653142857 6095.3465755068 9302.27714285713 11603.8464347826 18860.0752 4733.50655555557 2226.12033333333 5007.9570967742 3835.7 8373.60231399536 4153.90102702703 7011.54185824924 [M+H]+ 265.056 82 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M266T519 0.126280320953595 0.000365782527636492 0.00216450216450216 0.00183782272539412 0.00627572181209666 1 1 1 1.4956473548916 Sc:V_S 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 58.4056087955157 2.6653825078601e-06 0.00216450216450216 6.34350245848404e-05 0.00627572181209666 1 1 1 1.94196660827044 Sc:V_S 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 - -
M267T301 0.217032818718438 0.00336706028756274 0.00216450216450216 0.0096965046352907 0.00627572181209666 1 1 1 1.29554632884618 Sc:V_S 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 0.09121165797729 6.70802747391383e-05 0.00216450216450216 0.000556884490016109 0.00627572181209666 1 1 1 1.37161764046919 Sc:V_S 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 0.19252692379554 0.00370672890476905 0.00216450216450216 0.0104059244826575 0.00627572181209666 1 1 1 1.2136077909373 Sc:V_S 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
M267T373 2.56224755723473 0.00960177007491326 0.025974025974026 0.0222658798364409 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.0276992470488 Sc:V_S 0.0927057225135508 0.00926303347165734 up 4511 M267T373 267.109694374647 267.109329408537 267.110630849247 373.332 370.231 378.854 26 26 218321 461624.362121213 253974.976 280017.726142858 529023.012 368138.2822 221359.749529411 539174.649857142 587753.267199998 597110.1366 545684.838263156 554039.580000001 616415.58 563153.6834 436304.3805 402305.168099998 673329.783857141 163803.97 107007.098689655 124939.6065 148252.688590909 930684.950000004 1098477.276 438348.424500001 1256709.65142857 602823.732499999 624463.845190475 [349][M]+ [M+K]+ 228.147 3 18 40 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 8-Oxodeoxycoformycin;Etomidate;Cyclo(L-Phe-L-Pro);3,3'-Dimethoxybenzidine;Phenazopyridine C02957;C07522;C11847;C19231;C19290
M267T398 0.342047186792594 0.0123407589755565 0.00216450216450216 0.0271959331350736 0.00627572181209666 1 1 1 1.02319781308321 Sc:V_S 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 36.8289823616155 3.72987643775015e-08 0.00216450216450216 5.31731718670287e-06 0.00627572181209666 1 1 1 2.02866143033994 Sc:V_S 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 0.203334672713745 5.80362161268459e-05 0.00216450216450216 0.00050129592023434 0.00627572181209666 1 1 1 1.20912227275728 Sc:V_S 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 1484.73361237975 9.17858609433859e-11 0.00216450216450216 2.15825273422278e-07 0.00627572181209666 1 1 1 2.78974890099229 Sc:V_S 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 0.0875788911157623 0.000603290710499668 0.00216450216450216 0.00264857687951628 0.00627572181209666 1 1 1 1.4936349613493 Sc:V_S 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 - -
M268T392 3.60366579216165 0.00343952572550642 0.00216450216450216 0.00983016009756745 0.00627572181209666 1 1 1 1.05636670538513 Sc:V_S 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 - -
M268T408 30.295735438722 6.09670034440038e-06 0.00216450216450216 0.000107464626610368 0.00627572181209666 1 1 1 2.04596309936966 Sc:V_S 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
M268T44 0.213361311664388 0.00476390778520163 0.00865800865800866 0.0127062758236424 0.0193705438234458 0.944444444444444 0.75 1 1.19978333514226 Sc:V_S 0.360423629409291 5.78681079953145e-08 down 4570 M268T44 268.263409652531 268.261956683059 268.265567417942 44.243 29.638 66.292 28 19 11272 4472.83524640401 7589.6505 3681.81276341489 3900.79127582751 3630.06233639187 6642.7875 9691.75263157895 12886.8496666667 9986.69409523809 22652.6722307692 21376.2142857143 11039.266 19218.4625 12391.981 13571.2615384615 8983.276 38954.1217857143 21453.91875 22229.4907894737 55571.5645 5897.5321357727 3954.58192857143 8170.88026428223 5174.14014635588 18308.2887894737 12327.7233333333 79 2 59 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 (+)-12-(2-Cyclopenten-1-yl)-2-dodecanone C15464
M268T447 8.38902419228297 9.99627107006442e-07 0.00216450216450216 3.30129660030189e-05 0.00627572181209666 1 1 1 1.55404861356973 Sc:V_S 0.347029900469106 0.268113004797196 up 4562 M268T447 268.164308684453 268.161118705487 268.165291046445 446.968 442.841 462.144 28 19 8004 4230.72083846382 4580.50857142858 11956.1983333334 16002.9844583334 6281.51204913595 12856.2231578947 18879.93525 17323.1545454546 14515.34875 16813.5194117647 29201.6538405797 17538.7486842106 18739.1736 33932.8665822785 3400.45337468928 2924.2250773112 5298.88103849992 1938.48388671875 3311.17133333334 2418.23364257812 33387.4763999999 31515.8277777778 71770.6121052631 33057.362275862 43963.7921999999 47092.9292307692 28 2 75 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 N-Caffeoylputrescine;Heptabarbital C03002;C17725
M269T172 192.395374677131 2.02061555399674e-05 0.00216450216450216 0.00024437368693822 0.00627572181209666 1 1 1 2.28184228795167 Sc:V_S 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 0.258192771802926 0.00379962271313447 0.00865800865800866 0.0105958643829037 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.19971966789511 Sc:V_S 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 0.108683229530061 7.92966017516544e-05 0.00216450216450216 0.00062653907714664 0.00627572181209666 1 1 1 1.59479620032252 Sc:V_S 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 0.263740997630465 0.000901838644178216 0.00216450216450216 0.00354254995881738 0.00627572181209666 1 1 1 1.17761651237173 Sc:V_S 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 0.256480798418181 0.00771914406723716 0.00865800865800866 0.0187121601646407 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.21174596136089 Sc:V_S 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 0.215678191571715 0.0105715364483974 0.00432900432900433 0.0240439672821462 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.11056968083817 Sc:V_S 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 0.204852382834153 0.00275938787188654 0.00216450216450216 0.0082866215095198 0.00627572181209666 1 1 1 1.24176930636521 Sc:V_S 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 - -
M269T345 168.721692136273 3.20274178944648e-08 0.00216450216450216 4.83152311005954e-06 0.00627572181209666 1 1 1 2.28252035818985 Sc:V_S 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 5.25030478645069 0.000110903252219827 0.00216450216450216 0.000783587461747903 0.00627572181209666 1 1 1 1.32773151762695 Sc:V_S 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
M269T41 2.86777180689874 0.0238218262253489 0.025974025974026 0.0465315186794196 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.12111641499769 Sc:V_S 0.218954346899557 0.206316420678448 up 4596 M269T41 269.173720132691 269.167279056906 269.175406898615 40.817 32.874 54.675 25 24 9227 29980.59325 22841.04342 28528.1807142857 9080.949 15708.2995121951 25698.8928648649 24612.4122352941 26142.1458571429 20200.98444 24480.6651515152 13989.402 27566.0853333333 16659.0305263158 18307.652 37507.2271348238 5138.95436363637 18104.9563125 1625.517 2717.89818181818 11555.9714285714 70808.2320754717 54273.2451481481 16293.882 45781.66905 64430.1176335405 31351.5438679245 [M+NH4]+ 251.137 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M269T516 0.142384387219943 0.000296903501409809 0.00216450216450216 0.00158523817714583 0.00627572181209666 1 1 1 1.46522666139592 Sc:V_S 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 14.0247304140525 0.000164365494338756 0.00216450216450216 0.00104174938918639 0.00627572181209666 1 1 1 1.39639069132255 Sc:V_S 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
M270T306 3.48842296572338 0.00128251977832325 0.00432900432900433 0.00460555437805329 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.14225809920326 Sc:V_S 0.453935507806692 6.92692270234257e-09 up 4605 M270T306 269.571692290688 269.56846835978 269.57446969648 305.581 303.494 309.22 25 25 7862 16763.4790000001 12011.0072727273 10032.385 10406.448 16539.1695 12918.9457222222 41259.8783333335 31455.9728888888 25041.7073478261 24167.7622916666 20532.96275 27442.7626666667 21054.9348947368 1730.37999999999 9825.40000000003 7323.0505263158 6727.42588235294 5231.59500000003 13798.9238095239 11107.8558064516 46109.6628571427 13435.9809333333 4919.13922119141 9789.31928571428 5373.39200000001 5823.58719047618 [353][M+1]+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M270T315 0.0470479600770424 1.01336758162044e-05 0.00216450216450216 0.000150170418005464 0.00627572181209666 1 1 1 1.7675936286526 Sc:V_S 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 151.088477562515 4.38858849565146e-08 0.00216450216450216 5.99960871434584e-06 0.00627572181209666 1 1 1 2.29280073900582 Sc:V_S 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 5.96067057400949 0.000109826115405971 0.00216450216450216 0.000779725627311594 0.00627572181209666 1 1 1 1.23985710467767 Sc:V_S 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 - -
M271T226 3.56650335976331 0.00241499885115503 0.00216450216450216 0.00746598514147506 0.00627572181209666 1 1 1 1.17098912091794 Sc:V_S 0.11350035580231 0.107931293312999 up 4653 M271T226 271.116938003851 271.107372015469 271.118226542879 225.751 221.291 234.951 21 19 18796 56237.5667317708 9573.00124896014 17772.0123 23297.8428571429 11805.1479367343 38032.2661026664 23128.98265 28427.63175 29978.4069565217 30570.2059090909 31555.8743913044 26664.9913636363 32450.09365625 28769.46875 28783.8959795081 7269.20662987751 6619.38694594594 19408.4869477645 4072.97945454546 13088.4583783784 74826.9021428571 56392.9028928571 38455.2 127665.444615385 46151.932 61985.447375 11 6 154 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Neopterin C05926
M271T240 3.09351376392478 9.70866360402043e-05 0.00216450216450216 0.00071564111594024 0.00627572181209666 1 1 1 1.03654849256145 Sc:V_S 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
M271T327 5.44100372380263 1.05701022521119e-05 0.00216450216450216 0.000154760513297733 0.00627572181209666 1 1 1 1.42468171912249 Sc:V_S 0.119506711832706 0.0127519462395878 up 4641 M271T327 270.997386954766 270.995577024071 270.998167077543 327.377 308.683 330.196 26 26 43950 41575.2778421052 27336.4746666667 45042.1834210527 18607.7477647059 26071.715 40387.2740000001 53038.6221428572 64274.0657894734 69333.6459999999 65716.4699999998 71127.2269230769 74108.1600000001 70571.6261904763 74540.2093529409 19866.24 15079.1811764706 27926.1914117648 16052.4697142857 6831.00000000001 18003.922347826 125321.631052632 197477.329944444 98133.6978947367 122669.228823529 124515.587368421 132205.321210526 [357][M]+ [M+H]+ 269.993 47 15 20 TRUE FALSE 0 0 1 0 - - - - - - 2 2-amino-4-[(phosphonomethyl)hydroxy-phosphinyl]butanoate;D-ribitol 5-phosphate CPD0-1650;CPD-372 4 D-Ribitol;Xylitol;L-Arabinitol;D-Arabinitol C01068;C02895;C03509;C19674
M271T345 146.462202427985 1.32028972667199e-08 0.00216450216450216 2.67631833042803e-06 0.00627572181209666 1 1 1 2.26234429306581 Sc:V_S 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 4.35310075961047 0.00155425837082535 0.00216450216450216 0.00533842117025814 0.00627572181209666 1 1 1 1.12279887526362 Sc:V_S 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 3.48515827494008 7.58762078125977e-05 0.00216450216450216 0.000605618856247598 0.00627572181209666 1 1 1 1.09481551942613 Sc:V_S 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
M272T159 0.235197987811401 0.0144296903804402 0.025974025974026 0.0307806502713237 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.01679275317163 Sc:V_S 0.12358714873295 8.7571973445898e-09 down 4679 M272T159 272.098577418579 272.097555178482 272.110307495917 159.2325 150.862 167.808 20 19 7822 19073.256 6942.42159070467 30400.6461428572 5468.62466666668 7264.78288235294 5052.5511 15403.6632105263 14263.330569676 12124.5565 13099.885542806 12719.7764705882 10999.2461538462 15785.6302173913 11208.8852307693 19639.2607368421 37773.7052777777 3194.77285714286 22961.91705 12367.33875 6710.85957605699 5392.54807281494 6224.81332143148 9672.39 2802.8269090909 6208.23516337077 5540.7457142857 [M+Na]+ 249.101 33 5 288 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M272T308 0.221160390290467 0.00194366086577009 0.00432900432900433 0.00631021216712911 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.10893530762684 Sc:V_S 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 0.241526283885522 0.000331212390542387 0.00216450216450216 0.00171393665299597 0.00627572181209666 1 1 1 1.10236479927335 Sc:V_S 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
M272T327 3.48134606206765 0.00271946713117937 0.00216450216450216 0.00819604590137806 0.00627572181209666 1 1 1 1.19678314666616 Sc:V_S 0.153917393738199 0.0519684197399518 up 4666 M272T327 272.00035274291 271.995310674906 272.001447529787 327.298 311.427 330.007 20 20 4422 8978.34563337054 3949.84999999999 8835.44396972656 1654.89814285715 3296.74573625837 4983.19399999999 4456.68318181818 6353.6174117647 7594.42749999997 6101.3857142857 6991.80000000001 6363.655 6226.055 6636.85073333334 3424.15924508231 778.985454545454 3046.18333333332 2324.74673897879 876.2028 4014.09681047712 12199.1111111111 15635.1855 9796.11187499998 12760.1642857143 11074.5376470588 11100.6343157895 [357][M+1]+ 47 1 322 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 6 Clothianidin;N,N-Bis(2-chloroethyl)-DL-alanine;Sulbactam;Dopamine;Dopamine;Fluroxypyr C18508;C15311;C07770;C13690;C13691;C18858
M272T345 77.3924635546937 3.75382603126936e-08 0.00216450216450216 5.31731718670287e-06 0.00627572181209666 1 1 1 2.07903882012299 Sc:V_S 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 0.0277681356069906 4.04896221826295e-10 0.00216450216450216 3.96697073334313e-07 0.00627572181209666 1 1 1 1.95452290668821 Sc:V_S 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 - -
M272T419 6.38460327035852 0.00034436987717644 0.00216450216450216 0.0017572728498105 0.00627572181209666 1 1 1 1.38749218816241 Sc:V_S 0.226095196578899 0.227599125299083 up 4688 M272T419 272.171017339166 272.170552498871 272.172865721803 418.595 415.418 427.724 18 17 11246 8949.10320490057 20146.5675675676 17452.7957142857 44463.393 22435.8782608695 12712.0330810547 22816.9854545455 44713.2248181819 26024.3922631578 29374.611 30068.7839999999 39107.472 27886.67 28768.5857142857 11915.606556768 11562.1214285714 6630.45597330729 5753.0447560186 9420.47524493674 5554.13687797215 56781.1120408163 25931.1996315404 160725.959487805 70897.4934 71752.7581904763 69470.2348571777 [M+NH4]+ 254.137 14 7 101 TRUE FALSE 1 score{0.849}adduct{(M+H)+}name{Pro-Arg}labid{n01207} 1 score{0.8338}adduct{(M+H)+}name{Pro-Arg}labid{n01207} 1 1 Pro-Arg - Organic acids and derivatives - - - 0 - - 0 - -
M272T455 4.80808948791423 0.0114606829733263 0.00432900432900433 0.0256165873987447 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.09137270266767 Sc:V_S 0.260611078474472 0.176565345053375 up 4687 M272T455 272.171082653671 272.170194116623 272.172217471887 455.099 440.932 467.429 40 26 30151 14465.97 45399.2315151514 58104.0508985508 58819.5889090909 54009.9045238096 27647.0330769231 67898.0189999999 93671.6213333333 71652.4911000002 65943.1422222223 85016.6386229509 47035.6861499999 62779.8505 38913.6162962964 31581.8074074073 44503.62 30429.6997543859 15810.4995454546 16595.8344 14178.9352608696 62665.4540909092 41115.8683870969 190279.157692308 61612.5824999999 323838.257041667 154230.916190476 29 11 171 TRUE FALSE 1 score{0.8619}adduct{(M+H)+}name{Pro-Arg}labid{n01207} 1 score{0.8512}adduct{(M+H)+}name{Pro-Arg}labid{n01207} 1 1 Pro-Arg - Organic acids and derivatives - - - 0 - - 0 - -
M272T459 11.6094527731597 0.000752425014953007 0.00216450216450216 0.00311147281470028 0.00627572181209666 1 1 1 1.32576020607703 Sc:V_S 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 61.5661272251196 3.428525082316e-06 0.00216450216450216 7.4825165044049e-05 0.00627572181209666 1 1 1 1.93029605454011 Sc:V_S 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 - -
M272T507 5.96197277755012 0.000115735081878779 0.00216450216450216 0.000811387810166249 0.00627572181209666 1 1 1 1.26969127187084 Sc:V_S 1.20172353787147 0.0941197279733087 up 4668 M272T507 272.007409768775 272.006118324248 272.008404137774 507.422 497.364 513.16 19 18 28871 12190.1632886614 7326.27612500001 8362.5877904892 16163.8174285714 17699.7355106899 16648.8404541016 524758.8236 176916.838857143 117847.166666667 46734.8955714285 35169.6258260869 85129.7452727273 83097.5924705884 11724.6276481382 7265.10944444445 5650.76170588232 14904.9069565217 16915.5749736842 5349.94533333332 9931.04168421047 104302.674162162 47736.3864999999 10935.4328999999 26291.3199996948 12472.6119820731 11451.936182822 180 16 67 TRUE TRUE 0 0 1 0 - - - - - - 1 4-deoxypyridoxine 5'-phosphate CPD0-1221 1 Alendronic C07752
M273T275 0.193617003494651 1.6551381263457e-05 0.00216450216450216 0.000213137556970936 0.00627572181209666 1 1 1 1.26484002941605 Sc:V_S 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 - -
M273T317_2 0.0475901587994471 0.00153804469090978 0.00216450216450216 0.00529045975161683 0.00627572181209666 1 1 1 1.66765857699714 Sc:V_S 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 3.18792100100329 1.15151850677903e-06 0.00216450216450216 3.59776907631534e-05 0.00627572181209666 1 1 1 1.09923877263297 Sc:V_S 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 21.0641371671859 1.64518194974317e-05 0.00216450216450216 0.000212320572811531 0.00627572181209666 1 1 1 1.85768954503315 Sc:V_S 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
M273T362_2 3.35844320768541 1.81892358409456e-06 0.00216450216450216 4.92743884290316e-05 0.00627572181209666 1 1 1 1.14217005892704 Sc:V_S 0.118382563443521 0.098539673024956 up 4703 M273T362_2 272.976876915574 272.976074540043 272.978752966279 362.024 356.493 372.774 22 21 15719 38145.0115789474 19909.1999999999 34368.7500000001 6717.14127272725 23643.52 32836.896 28688.0521200001 36002.00195 28205.9316521739 35588.7662162162 34760.5513513514 37695.2235897436 33796.5375823975 37442.1347499999 16657.8695305718 12654.3131162203 10598.0022222222 13964.3977142857 14294.8628571429 19449.471 66992.4390645162 98570.1119999998 56154.2736842106 64025.78 88115.9255499997 65561.5424613953 [M+Na]+ 249.989 [M+Na]+ 249.989 51 7 15 TRUE TRUE 0 0 1 0 - - - - - - 2 oxidized photinus luciferin;oxidized photinus luciferin OXIDIZED-PHOTINUS-LUCIFERIN;OXIDIZED-PHOTINUS-LUCIFERIN 2 Oxidized;Oxidized C03797;C03797
M273T407 0.214484326290457 0.000112656714000195 0.00216450216450216 0.000793591963151762 0.00627572181209666 1 1 1 1.2814111753687 Sc:V_S 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 0.0572016565122382 0.000735392981127969 0.00216450216450216 0.00306270466848088 0.00627572181209666 1 1 1 1.87168622209278 Sc:V_S 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 7.39122540017636 0.000232958843616138 0.00216450216450216 0.00131804481443452 0.00627572181209666 1 1 1 1.32569189572651 Sc:V_S 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 - -
M273T452 3.84241092184354 7.01433897076422e-05 0.00216450216450216 0.000572294124075468 0.00627572181209666 1 1 1 1.24479766187369 Sc:V_S 0.266080477021029 0.118244626722106 up 4731 M273T452 273.118648780143 273.118028446871 273.119333771727 452.486 450.461 466.719 25 23 145997 108807.101 107504.930909091 91238.9965384615 92072.4702000001 61295.6145454545 110436.8232 167458.971904762 158180.395714286 134475.76365 142159.8605 135528.324444444 121956.277619048 97268.706818182 224169.148846154 40538.8297119141 38566.3863509329 81539.416 52863.5188888891 57803.1416015625 56225.8503000001 537462.498000001 541912.356999999 328790.837607143 232415.8809 343633.274117647 323427.932999999 [362][M]+ 29 20 201 TRUE FALSE 2 score{0.9955}adduct{(2M+K)+}name{DL-Norvaline}labid{n00156};score{0.84}adduct{(M+H-H2O)+}name{Argininosuccinic acid}labid{L0109} 1 score{0.8068}adduct{(M+H-H2O)+}name{Argininosuccinic acid}labid{L0109} 1 2 DL-Norvaline;Argininosuccinic acid HMDB13716;HMDB00052 Organic acids and derivatives;Organic acids and derivatives C01799;C03406 760-78-1;2387-71-5 439575;16950 0 - - 2 N-Caffeoylputrescine;Heptabarbital C03002;C17725
M273T509 6.66084101794153 5.95006470777309e-05 0.00216450216450216 0.000510247343320848 0.00627572181209666 1 1 1 1.3115463290444 Sc:V_S 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
M274T211 0.0585853087324024 0.00755671124281803 0.00865800865800866 0.0183676357415364 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.46043933953465 Sc:V_S 0.0445027935925912 0.0399050571991692 down 4777 M274T211 274.194302000773 274.192701524376 274.194946456741 211.095 204.047 216.298 24 24 60979 25958.4752941176 8073.6890625 34154.58375 7182.70713333333 21523.6332631579 4107.22168421053 52751.5396111111 45544.99925 45373.6028888889 47013.4445625 46149.5364705883 45882.24 44919.98 46651.0911111112 156390.12631579 263246.168842105 15245.1890769231 9865.69684210527 80335.0215789474 14427.2483333333 3709.22842025757 3254.98500000002 18564.3859285714 4049.8852742513 6613.85250000001 7975.76174999999 [365][M]+ 152 12 174 TRUE FALSE 1 score{0.9847}adduct{M+}name{Lys-Lys}labid{n01215} 0 1 1 Lys-Lys - Organic acids and derivatives C20278 - - 0 - - 0 - -
M274T278 0.0722057140024271 3.87104832116743e-05 0.00216450216450216 0.000382131948883002 0.00627572181209666 1 1 1 1.56685310936997 Sc:V_S 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 0.204992923900476 0.00085103502133224 0.00216450216450216 0.00338943724451326 0.00627572181209666 1 1 1 1.25530232856432 Sc:V_S 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 7.99315895706918 0.000190034118567801 0.00216450216450216 0.00115404500619919 0.00627572181209666 1 1 1 1.33532411518597 Sc:V_S 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
M274T409 0.338246589849583 0.00527765157489741 0.00216450216450216 0.0137490249426255 0.00627572181209666 1 1 1 1.0228750222229 Sc:V_S 0.105289036405441 0.0646131993315477 down 4764 M274T409 274.110822787879 274.110204966372 274.111459915158 409.2975 404.038 411.158 18 18 24583 86421.0083225806 23124.1181538461 34171.3980834961 130910.336555555 121421.849473317 83082.3642 59201.3863333335 61672.8291666668 54661.1829999999 65931.8399999998 62152.5666666666 66846.0911111111 62294.046923077 73838.690452244 57627.3212666667 95160.4326315791 56114.5600000001 68909.9402631124 81898.1421052632 55319.066 12879.3211764706 14332.3428387097 39213.8215738932 54093.2274836787 42545.4734011563 48524.5443212336 16 14 1020 TRUE TRUE 0 0 1 0 - - - - - - 1 N,N-dihydroxypentahomomethionine CPD-14040 1 Benfuresate C18452
M274T430 0.040996435245441 3.10806636980116e-09 0.00216450216450216 1.11462666811076e-06 0.00627572181209666 1 1 1 1.93629155875502 Sc:V_S 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 3.39302784239519 0.000208861846798127 0.00216450216450216 0.00122695923881401 0.00627572181209666 1 1 1 1.01873656105205 Sc:V_S 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 - -
M275T133 0.166744569645311 0.0232542843559442 0.0411255411255411 0.0455591769993061 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.06935367918857 Sc:V_S 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
M275T277 0.130829730976711 6.27508688321414e-06 0.00216450216450216 0.000109298068868072 0.00627572181209666 1 1 1 1.41459197060336 Sc:V_S 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 0.0903671344824369 0.000762749961344093 0.00216450216450216 0.00313554241102185 0.00627572181209666 1 1 1 1.59954063443646 Sc:V_S 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_2 0.20472633483942 0.00141823737852158 0.00432900432900433 0.0049699603157312 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.30118414786167 Sc:V_S 0.398419885467268 0.16494778486642 down 4811 M275T302_2 275.101962141702 275.100507827774 275.102924572898 302.003 299.815 304.035 23 23 60767 69199.6151052632 70600.7058750002 184299.294153846 87008.5992857139 53712.9610000001 55064.0853125 38796.8136363637 33753.4240909092 69511.2192499999 92958.933818182 94646.0307692305 43173.2741818182 49289.7181333332 61758.7379999998 83089.9844210525 43628.7761999996 85059.3150000002 49742.1483529411 27103.6542000001 192509.227692308 26470.0448326698 8276.75888888887 13597.1018181818 23861.713 66703.5892005334 28247.3583491399 [372][M]+ [M+H]+ 274.099 17 6 279 TRUE FALSE 1 score{0.8014}adduct{(2M+H)+}name{Anthranilic acid (Vitamin L1)}labid{S0363} 0 1 1 Anthranilic acid (Vitamin L1) HMDB01123 Benzenoids C00108 118-92-3 227 3 (7S)-cis-hinokiresinol;(7R)-trans-hinokiresinol;(7S)-trans-hinokiresinol CPD-17604;CPD-17607;CPD-17606 6 (1R,6R)-1,4,5,5a,6,9-Hexahydrophenazine-1,6-dicarboxylate;3-Hydroxyhexobarbital;cis-Hinokiresinol;p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol;Validamine;N-Benzoyl-4-hydroxyanthranilate C21408;C03068;C10628;C14897;C21216;C04207
M275T315 0.184641478986968 0.00325099060846731 0.00432900432900433 0.00945618421171453 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.1952025091423 Sc:V_S 0.299520910221269 0.0752348201354518 down 4806 M275T315 275.084485110801 275.08351697329 275.096318721429 315.0455 305.351 322.136 40 26 53373 58524.6694117647 46633.1283018867 149722.229189189 29503.0949230769 85228.2666666667 20277.0206896552 57649.9652857141 70436.2984000001 103259.040842105 91133.2846111113 88026.511277778 79428.001235294 84124.8222222223 140727.546 165401.25 515528.007133334 114281.826315789 48564.4230769231 133805.8280625 123629.119714286 74083.7278965517 45724.157142857 92695.2847058822 41822.3954999999 72593.4292307695 59043.0428571429 36 10 346 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 10 Benzo[a]pyrene;Benzo[b]fluoranthene;Benzo[k]fluoranthene;Benzo[e]pyrene;Benz[j]aceanthrylene;Benzo[j]fluoranthene;Benz[l]aceanthrylene;Benzo[a]fluoranthene;Perylene;Cycasin C07535;C14320;C14321;C14435;C19195;C19196;C19336;C19341;C19497;C01418
M275T352 3.50077157264318 0.0187184627652006 0.025974025974026 0.0381529052398983 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.00243561571805 Sc:V_S 0.638916492017464 0.234500113148064 up 4790 M275T352 274.995176981012 274.986902917395 274.998390916778 352.3245 343 378.016 16 14 4101 4881.24500000001 3115.41601901584 4570.60458374023 4003.74835544162 5159.10022331687 4348.80089992947 5244.5417647059 2482.28217391304 5080.40099999999 2751.694 3296 6023.09999999999 10253.5166666667 920.651666666677 5789.54444444445 6218.13214285712 3967.4255794949 10213.1311764706 25253.1651428571 3370.5308 13603.7837219238 15329.5306599935 11068.2373860677 10138.0194653963 22629.4745635986 13892.1490936279 49 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 2-Carboxy-2-hydroxy-8-carboxychromene;2-Hydroxy-3-carboxybenzalpyruvate;3,6,7,8-Tetrahydroxy-2-naphthoate C14094;C14095;C21321
M275T407 0.33175409979771 0.00250302147192596 0.00216450216450216 0.00768155140836165 0.00627572181209666 1 1 1 1.00472925258621 Sc:V_S 0.340249751166272 2.81479165219422e-08 down 4791 M275T407 275.00600066746 275.00403925612 275.007428753126 407.191 402.927 410.782 16 16 2393 3262.61413333333 3843.97461538463 3592.12175423758 4670.0138888889 4623.09000000002 7867.31999999997 3042.39749999999 3841.20769794171 2585.8559047619 2733.67499999999 3989.62800000001 6546.77908090445 3333.00333333333 3636.30318744366 10029.222 5385.32399999999 8640.70961538461 9012.19174137931 9908.46106249999 5475.36571428572 2692.62140447443 4253.78158291903 1053.52199999999 2765.90332438151 3635.19597371419 3692.5714823405 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 L-Iduronate;2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate C03126;C06587
M275T430 0.168176520156288 0.000601996352172246 0.00432900432900433 0.00264585835980901 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.3177309628986 Sc:V_S 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 0.0798425119797069 0.00121503767440238 0.00216450216450216 0.00443915411371933 0.00627572181209666 1 1 1 1.61876038818474 Sc:V_S 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
M275T47 0.0520018804651991 0.01554755007822 0.0151515151515152 0.032688223581837 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.36639941149249 Sc:V_S 0.280541483507041 0.236864298908477 down 4793 M275T47 275.018647367509 275.017727959641 275.019805108863 46.544 40.048 67.258 21 14 15516 7267.2064516129 2328.20309509277 14816.28 2338.43517728952 1885.52 1631.02839294434 10270.8278709677 13299.1513333333 10192.753 6916.235625 16177.23646 14953.8213658537 10066.8094117647 8702.80342857143 32965.4796875 84602.2287272727 2491.49161783854 2194.08661227756 12734.1105 2938.52453950735 1303.483253479 952.20361907959 3434.07954711914 548.984408569336 1224.2501953125 957.931429821512 89 0 0 FALSE FALSE 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 5 6-Phospho-2-dehydro-D-gluconate;1-Phospho-alpha-D-galacturonate;D-Glucuronate;3-Dehydro-L-gulonate;8-Dehydro-3-deoxy-D-manno-octulosonate C01218;C04037;C05385;C14899;C21332
M275T490 5.86788109633337 3.40742407676863e-05 0.00216450216450216 0.000349266007257295 0.00627572181209666 1 1 1 1.36280567341677 Sc:V_S 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
M275T502 3.10829007087358 0.000735881984107074 0.00216450216450216 0.00306365597986787 0.00627572181209666 1 1 1 1.02984539006857 Sc:V_S 0.24235095302719 0.0564032666747663 up 4796 M275T502 275.024216868216 275.023743985557 275.025133707921 502.4215 492.782 508.465 16 14 23849 29225.568299727 13735.4923076923 22385.5657439055 32243.8327727272 35077.6753571429 41522.0756676715 72321.4694166668 67137.5829645793 65615.3634198507 45619.1588235295 52766.67165 87622.85453125 95643.3836253773 80593.7838260868 40415.9972308124 21348.9277860201 39717.89375 30677.151512146 27548.2331311035 38438.7811726888 159331.879821428 255854.453333334 145956.838604652 66727.2899999998 94059.8593000001 101486.928125 142 12 208 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M275T615 0.158589418530265 4.01292388613287e-05 0.00216450216450216 0.000392185753360467 0.00627572181209666 1 1 1 1.33354556657379 Sc:V_S 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 0.225980062236588 0.00140939226903144 0.00216450216450216 0.00494485971560807 0.00627572181209666 1 1 1 1.25086372533287 Sc:V_S 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 - -
M276T246 0.130811872093653 0.00184163367265614 0.00432900432900433 0.00607011132307774 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.38725975724223 Sc:V_S 0.0546881490482593 0.0542518047654852 down 4853 M276T246 276.155108867067 276.15367056482 276.158233681368 246.094 240.094 261.045 27 25 24972 14021.7236363637 13472.198 17877.9290909091 9405.52238095237 11916.97 4767.76105263158 26067.7835 21938.5441904762 22300.248 22144.6286315789 22718.652 22981.3589473684 21236.9488888889 22600.198 50055.8866363637 113076.195789474 33040.3549 8605.31117647059 25913.8962352941 20631.8814 7886.30792396947 4629.43738461539 12709.7342608696 4076.19882352942 9127.46647058822 6827.44688888888 [M+CH3COO+2H]+ 215.12 94 5 79 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tris(2-methyl-1-aziridinyl)phosphine C19556
M276T26_1 0.185008858781832 0.00955702205121756 0.025974025974026 0.0221926940525154 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.17861414442835 Sc:V_S 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 0.13412943749853 0.00174883130037094 0.00432900432900433 0.00583852426041634 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.25159758179549 Sc:V_S 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 0.178194556982326 0.000270243460238022 0.00216450216450216 0.00147177417469857 0.00627572181209666 1 1 1 1.28523161482738 Sc:V_S 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 - -
M276T403 2.99969530172292 0.000209406447862365 0.00216450216450216 0.00122887427036364 0.00627572181209666 1 1 1 1.01931051385427 Sc:V_S 0.23856342856839 0.24132293126568 up 4835 M276T403 275.999698743148 275.998254705126 276.002630332537 402.835 399.424 412.309 15 15 6154 4077.26447058823 3222.22444444447 4642.20037499997 3649.23350906372 3277.57073974609 3205.26593780518 4925.23624999999 2043.33999999999 4081.64812088013 5197.8888888889 4414.19422040667 3668.50107421875 4089.85 3679.99166666665 3290.16085276884 3212.84838867188 3258.8325 4253.90833333332 2029.23016166687 2361.920875 16558.9666666667 23076.8153846154 8832.23636363633 13290.6 8634.22040000003 9331.95999999998 98 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M276T41 0.0277965516881074 0.00010390606751055 0.00216450216450216 0.000750104890478941 0.00627572181209666 1 1 1 1.66443648468478 Sc:V_S 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 0.259928219346267 0.0225007681693461 0.00865800865800866 0.0443638321930239 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.0555152473872 Sc:V_S 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 0.10347294390851 0.00187162730315793 0.00216450216450216 0.00613286571996315 0.00627572181209666 1 1 1 1.61838657146947 Sc:V_S 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
M276T466 3.66541232671928 0.0175153885956274 0.0151515151515152 0.0361468182760736 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.01453061687274 Sc:V_S 0.167614703812479 0.167176594016691 up 4854 M276T466 276.154666539374 276.152968323485 276.156114555058 466.049 460.797 479.978 23 21 28241 37303.2733383179 27297.1576470588 30957.2148071289 21864.725882353 31010.1421739131 46488.8198784722 50248.0785714286 45720.5068571428 43696.6714444443 41707.9696842104 30239.9662499999 33906.3091666667 51839.6489 40013.0036000001 15048.8574444445 16281.7959213257 12675.0113333333 18627.7420043945 11977.2525 19075.4953529412 65727.8664000001 33792.2133333333 145699.371052632 21613.5360000001 118856.420571429 92657.8474347824 [M+H-2H2O]+ 311.17 64 10 166 TRUE FALSE 1 score{0.8565}adduct{(M+H)+}name{.gamma.-L-Glu-.epsilon.-L-Lys}labid{n01219} 1 score{0.8553}adduct{(M+H)+}name{.gamma.-L-Glu-.epsilon.-L-Lys}labid{n01219} 1 1 .gamma.-L-Glu-.epsilon.-L-Lys - Organic acids and derivatives C04583 - - 0 - - 0 - -
M276T470 0.268322666810672 0.0217849533249574 0.025974025974026 0.0431842347397613 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.11628078181147 Sc:V_S 0.603900979118135 7.81995876523632e-08 down 4831 M276T470 275.933962535798 275.932390901247 275.93517720539 470.041 458.876 481.609 14 14 3691 36629.1619354839 966.984355163574 33813.1156000001 6026.19353831898 27123.2246 25874.4775454546 7164.18 4727.8028 9889.40197674418 9220.25333333332 12042.8584242424 2140.38732328869 681.200408935547 11363.4 2581.17474365234 3170.76852035522 4495.510546875 10162.6665185185 3616.37543015253 5089.24834042504 1687.1665725708 9977.4345 1408.21545454545 7253.90717391304 1573.79999999999 1118.3476784446 177 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M276T479 3.87048368107485 5.02971023437989e-06 0.00216450216450216 9.52618139003225e-05 0.00627572181209666 1 1 1 1.11405784109103 Sc:V_S 0.411630217290731 7.60021097136300e-09 up 4836 M276T479 276.02547933895 276.024066665666 276.02650830587 479.225 474.436 490.506 26 24 6777 31089.8802903226 8225.65257692308 8386.24524000001 32616.6989473684 24224.1261538462 39568.3542222222 37827.1115652173 32331.5328 40371.9500000001 57292.8511578947 62686.4747619047 76321.1925000001 83667.3258518519 25567.0102307693 14671.2948 10909.9961290322 10928.1491088867 21505.8604222222 13510.7868266386 13379.22 63459.8910270271 65875.2490588234 49153.4485945945 40109.7722307692 32121.2563636363 36654.101153846 [369][M+1]+ 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cartap C11080
M277T160 0.145323682068098 0.0048737273379403 0.00865800865800866 0.0129521727649557 0.0193705438234458 0.944444444444444 0.75 1 1.20621616054463 Sc:V_S 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 0.164427737339391 5.55242880685401e-05 0.00216450216450216 0.000485328767791516 0.00627572181209666 1 1 1 1.31030192814824 Sc:V_S 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 3.75726842811506 0.00207688092799412 0.00216450216450216 0.00664432355657873 0.00627572181209666 1 1 1 1.06834167992849 Sc:V_S 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 - -
M277T319 0.316867144130158 0.00164626646514039 0.00216450216450216 0.00557012881738814 0.00627572181209666 1 1 1 1.03822322569046 Sc:V_S 0.261317757981968 0.237158057914363 down 4873 M277T319 277.058014504616 277.048683414574 277.060983891595 319.443 300.687 322.883 23 23 11619 16371.6935238095 22489.6120605469 26127.3799384615 9561.61675 31811.2578402433 13283.4977647059 16826.9606666667 11791.0208333333 15605.7784210526 13932.5956 7660.8609090909 20170.69415 16812.3993898305 17354.8239375 15865.1856 36541.8505263158 31524.555565574 15159.02535 23549.0087777778 14142.9470967742 10118.9440588235 4802.11134999998 18661.232 8718.59999999998 10090.1708108108 16188.3799 [370][M+2]2+ 25 2 11 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M277T346 0.270344018698619 5.67650285815579e-05 0.00216450216450216 0.000492172891617534 0.00627572181209666 1 1 1 1.13084792822529 Sc:V_S 0.180455562029211 0.133915095885376 down 4882 M277T346 277.104252096772 277.103729930927 277.104790909814 346.315 343.566 349.443 15 15 8816 66777.7341891892 89049.7462499999 96924.7620930233 43396.2375 40898.4460000001 88762.3530576922 43738.0845 38180.9885416667 37466.9164565514 38458.2975232355 40530.1953672212 32128.895625 37989.7236735026 20957.26 72938.4746666666 45600.6245357143 64757.5258928573 100165.521636364 92991.5771999998 70815.9769230767 24408.9552951389 20863.5470521988 16615.3866666666 23557.9934823172 34292.3871438163 32342.2651290894 4 21 9 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Glutamyl-glutamic;(5-L-Glutamyl)-L-glutamate;C20912;Triphenylsilanol;Pirimicarb C01425;C05282;C20912;C14549;C11079
M277T354 0.0944577646528241 8.90624111883638e-07 0.00216450216450216 3.12219101954252e-05 0.00627572181209666 1 1 1 1.70285512376664 Sc:V_S 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 0.105266961871771 0.000876179876627192 0.00216450216450216 0.00346752235683088 0.00627572181209666 1 1 1 1.55441073252439 Sc:V_S 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 20.7336667701275 1.05487237432979e-06 0.00216450216450216 3.40717980906466e-05 0.00627572181209666 1 1 1 1.81683624621965 Sc:V_S 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
M277T481 4.06235985342872 0.00964484732422078 0.00865800865800866 0.0223217460611936 0.0193705438234458 0.944444444444444 0.75 1 1.03211846538679 Sc:V_S 0.449699636924415 1.80446200741173e-08 up 4867 M277T481 277.022263084833 277.010580763901 277.023860803908 481.368 474.856 511.04 33 26 5124 19687.4749166667 6951.76167647058 5817.05727272726 25660.7233770492 19424.9086956522 30117.874875 50340.2893953489 34830.3669333334 26842.991347826 37439.7251612903 45831.193075 49532.8687096773 92313.406741573 30170.0551914893 20429.6395319149 5856.95512500001 1212.19500000001 16807.73775 5711.85286363636 11440.6979310345 28821.1554 52168.5502 37949.316325 31936.2404642856 28440.3033333333 81122.4379259259 162 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole C11570
M277T49 0.0304045154382335 0.0240653483215693 0.0151515151515152 0.0468981104287569 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.5844148529687 Sc:V_S 0.270677552932718 0.0664131888704359 down 4864 M277T49 276.931299783343 276.929520383924 276.931821171501 48.525 43.208 60.39 26 19 91097 18995.82 884.542772064209 27575.574 4553.70117647059 7249.6267826087 1041.88236293086 28258.2432 37212.5556046512 35820.1912380952 48986.4295454545 44114.3091304348 62041.2430188679 56734.9347826087 35545.1355357143 65349.7668571428 1123924.25537778 4006.959725 5012.14555555556 42814.85 7461.499 63.1573651631673 0 33007.6459459459 244.677124023438 330.859470791287 1287.05277282715 [M+CH3CN+Na]+ 212.923 89 8 576 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M277T615 0.158425661993033 6.16401127758155e-05 0.00216450216450216 0.000524440301185896 0.00627572181209666 1 1 1 1.33556276131052 Sc:V_S 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 0.0396739480545981 2.58241703166574e-05 0.00216450216450216 0.000289024324643249 0.00627572181209666 1 1 1 1.80591082083574 Sc:V_S 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
M278T370 0.112801873793547 7.35401471638599e-06 0.00216450216450216 0.000120587379387099 0.00627572181209666 1 1 1 1.31307313816387 Sc:V_S 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 8.18552234042598 6.71335063408825e-07 0.00216450216450216 2.64793544974351e-05 0.00627572181209666 1 1 1 1.50378328707216 Sc:V_S 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 - -
M278T457_2 17.3345734815357 1.37015070927422e-05 0.00216450216450216 0.000184946749585959 0.00627572181209666 1 1 1 1.72952899430044 Sc:V_S 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
M279T278 0.213967232742233 0.000462942087413089 0.00216450216450216 0.00218323711260156 0.00627572181209666 1 1 1 1.22458600145535 Sc:V_S 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
M279T324_1 3.34814191813774 0.01759865508211 0.0649350649350649 0.0362804467473905 0.102861972304171 0.833333333333333 0.5 1 1.28072648303228 Sc:V_S 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 - -
M279T362 4.56309655947859 7.11033692432351e-05 0.00216450216450216 0.000577472241920558 0.00627572181209666 1 1 1 1.15978406483816 Sc:V_S 0.226493235764865 0.227975974419294 up 4944 M279T362 279.070373625055 279.06935780469 279.071816057966 362.4455 358.084 377.269 26 20 28125 64120.732 40392.1113333333 48112.56625 30280.7073684211 74488.6762407407 142918.982470588 37269.7928125 16047.4448571428 25108.1662 28391.5074074074 25653.9675 21410.6277777778 28094.9585128206 24437.0713636364 30215.0207407407 22179.696 16117.4007692308 47210.4466666667 31696.3042272727 47150.9651249999 159559.365140475 217869.845077022 163618.934996469 312629.493782043 212571.426795959 201573.256948966 51 8 20 TRUE TRUE 0 0 1 0 - - - - - - 1 β-D-ribosylnicotinate CPD-8259 1 Nicotinate C05841
M279T431 0.11130172600799 1.04185949955728e-05 0.00216450216450216 0.000153114276703687 0.00627572181209666 1 1 1 1.45129388708545 Sc:V_S 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
M279T49 0.0309028476823956 0.0249370197598748 0.025974025974026 0.0482767234178903 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.60689235774856 Sc:V_S 0.234437970627505 0.13586352603128 down 4929 M279T49 278.929450657132 278.925935702296 278.93048082363 49.057 43.208 62.697 27 18 72616 17620.3418181818 3831.56954272588 25982.3556521739 3899.72676923077 10176.3500697674 1118.27544021606 24170.72 38019.2685957447 34379.8525 40158.4953333333 47146.3445714286 42869.3015454545 49415.4320909091 28228.4866956522 60229.7361111111 1006271.7412449 2978.9714211684 4982.12930769231 43226.2213333333 6835.61727272727 76.183102077908 0 31766.4912972973 245.128579934438 215.022470474243 1620.58482308821 [M+CH3CN+Na]+ 214.922 [M+Na]+ 255.936 [M+H]+ 277.918 89 3 119 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M280T160 0.162302019128237 0.000428686094475255 0.00216450216450216 0.00206390762192693 0.00627572181209666 1 1 1 1.46167366482178 Sc:V_S 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
M280T278 0.187372926352954 0.00107888493518651 0.00216450216450216 0.00405383514956466 0.00627572181209666 1 1 1 1.26495055403463 Sc:V_S 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
M280T391 6.05312868250358 6.67488360370202e-06 0.00216450216450216 0.000113569618710166 0.00627572181209666 1 1 1 1.42729026825315 Sc:V_S 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
M280T41 0.274449068086012 0.000367715053951466 0.00216450216450216 0.00184202210878031 0.00627572181209666 1 1 1 1.1078624959847 Sc:V_S 0.171550094195032 0.0592399220210389 down 4991 M280T41 280.262943692476 280.261965725543 280.263699449342 40.6605 15.354 68.242 58 26 25277 35156.7410526316 80027.6967 15030.0352307692 40791.0676153846 22981.9425 61183.6100769231 46756.02612 53925.1362272727 50397.451047619 60496.2096153846 51714.96 73440.0560384616 69399.7314285714 52473.816 66183.866 50620.3150909091 144469.224761905 146529.26145 99041.0923333333 102439.439 39159.7924 22881.096 39732.2369375 39686.2382272727 28324.0305 31971.2351875 [M+H]+ 279.253 10 11 136 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M281T160 0.0874064857645342 0.000841218402680929 0.00216450216450216 0.00336172833457501 0.00627572181209666 1 1 1 1.77124733702924 Sc:V_S 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 - -
M281T273 0.0682377393482029 4.87891245063131e-06 0.00216450216450216 9.37277347746281e-05 0.00627572181209666 1 1 1 1.64956020402981 Sc:V_S 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 0.227812251001417 8.99682201187857e-06 0.00216450216450216 0.000138995580017945 0.00627572181209666 1 1 1 1.2154494546844 Sc:V_S 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 - -
M281T416 0.308795372338511 0.00042640889401009 0.00216450216450216 0.00205631229158188 0.00627572181209666 1 1 1 1.12358846964082 Sc:V_S 0.329241867971992 0.259080977466298 down 5030 M281T416 281.210190503924 281.204399585185 281.216899962133 416.047 414.46 417.295 15 15 2424 3242.23999999997 2052.88554545454 5138.91705322266 4137.69230769231 5085.18351236979 2569.58400000001 2608.75533333334 2593.59015384615 2686.51350000001 1109.18199999999 3131.47499999998 4167.38928985596 2640.79366666665 2091.74800000001 6217.15500000004 4617.51111111112 4453.20252685547 3087.42500000002 2828.70225000002 4433.89766666666 866.013671875 1746.85501861572 1011.25638689314 1193.65515136719 1840.01525878906 2212.55913543701 [M+H]+ 280.2 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M281T43 0.24810157025775 0.00316068669358835 0.00216450216450216 0.00925073274994231 0.00627572181209666 1 1 1 1.17896281017413 Sc:V_S 0.230590267754548 0.119420069118958 down 5035 M281T43 281.266527468287 281.26212250118 281.267491010562 43.166 19.228 61.663 30 21 6004 7778.162 15376.32296875 3902.01978947369 12268.7072280884 14976.35725 6745.5455 9383.301 10823.621355629 14051.6488 10245.87555 14761.52176 16277.15204 16565.5130434783 10638.5002857143 8874.22361904762 12246.1973333333 28957.97175 29909.1785 23186.4514545455 20054.2645 6305.56048469543 5436.202375 8928.975 7820.91936613384 1090.332 6303.47846536075 [M+K]+ 242.3 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M281T82 0.291049445633694 0.00424243004537553 0.00216450216450216 0.0116103933993203 0.00627572181209666 1 1 1 1.16518868277093 Sc:V_S 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
M282T107 0.283994265687639 0.00021982639438747 0.00216450216450216 0.00127440775089422 0.00627572181209666 1 1 1 1.18856328152001 Sc:V_S 0.292668762816978 0.125348414018214 down 5074 M282T107 282.278968045809 282.278515931239 282.279444223525 106.768 99.981 115.431 19 19 20006 229155.560211182 532278.723584416 238944.171526591 285097.00975 322228.578702703 250935.876551724 267431.724272727 352744.2948 556470.665806452 356413.759897959 424656.32315625 252998.668733333 284532.325647059 444011.888450704 444422.118333334 161560.566142857 553435.4925 398727.697297297 399929.729978724 356484.562 256025.62303231 234573.723622053 113648.867307692 263548.334884644 222409.356984329 230107.400375748 147 12 121 TRUE FALSE 0 0 1 0 - - - - - - 1 oleamide CPD6666-1 2 Dodemorph;Oleamide C18786;C19670
M282T253 4.68074164571615 0.000724481222473062 0.00216450216450216 0.00302949649660397 0.00627572181209666 1 1 1 1.06627040721764 Sc:V_S 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
M282T275 0.126958939099529 0.00153490786908055 0.00216450216450216 0.00528430799905711 0.00627572181209666 1 1 1 1.61226408743384 Sc:V_S 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 0.126271305934204 7.94910805740792e-05 0.00216450216450216 0.000626811961307478 0.00627572181209666 1 1 1 1.44374801281805 Sc:V_S 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 0.158254049829539 0.000818335558781449 0.00216450216450216 0.00329988704130105 0.00627572181209666 1 1 1 1.33346342238891 Sc:V_S 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 - -
M282T316 0.308213963717696 0.0224418922476152 0.0151515151515152 0.044284882033436 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.12432301153769 Sc:V_S 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 - -
M282T340 0.113247390281591 1.24383677995347e-05 0.00216450216450216 0.00017430022672125 0.00627572181209666 1 1 1 1.50324478840469 Sc:V_S 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 - -
M282T416 0.0397070274775125 3.87621345124802e-07 0.00216450216450216 2.0227171986053e-05 0.00627572181209666 1 1 1 1.93970840665063 Sc:V_S 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 0.115785136827953 0.000170054542015739 0.00216450216450216 0.00106628052527842 0.00627572181209666 1 1 1 1.48454776999802 Sc:V_S 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 - -
M283T29 0.22384708150081 1.04047711254563e-07 0.00216450216450216 8.43647545668898e-06 0.00627572181209666 1 1 1 1.20988293349964 Sc:V_S 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 - -
M283T312 0.209973631842399 0.00205235755104192 0.00432900432900433 0.00658198792351333 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.15924239651821 Sc:V_S 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 - -
M283T375 0.138789267102597 3.07285101160905e-05 0.00216450216450216 0.000325559996675197 0.00627572181209666 1 1 1 1.49513863477967 Sc:V_S 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
M283T41 3.35876007121861 0.00227352897159619 0.00432900432900433 0.00712796803174838 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.0863505886064 Sc:V_S 0.268072048412235 0.245715099962226 up 5100 M283T41 283.096387581007 283.09366896943 283.104742476737 41.107 29.968 79.06 28 22 7091 27693.1265714736 2374.57036363636 13025.3783529455 3072.0365 12242.7772979736 5798.60525806452 8942.63625 10351.4934615385 10367.3565 11858.564375 4669.1616875 13705.555 11959.2859375 11917.25975 2371.806 4601.3792 11259.8661176508 1943.38461538462 3916.78135 5814.88628571429 44016.9174893617 26352.8218461538 31176.8418148148 15868.3253125 18268.54544 23763.0435 [M+Na]+ 260.111 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M283T416 0.0590612815070077 6.74025131577128e-06 0.00216450216450216 0.000114190381503339 0.00627572181209666 1 1 1 1.80681137985575 Sc:V_S 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 0.256012642916111 0.00179101698701111 0.00216450216450216 0.0059483013322852 0.00627572181209666 1 1 1 1.07625928517165 Sc:V_S 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
M284T28 0.172910985462191 0.00281183998776221 0.00216450216450216 0.00841190909316039 0.00627572181209666 1 1 1 1.15227424971805 Sc:V_S 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 - -
M284T325 5.20492316188681 0.00211477838381735 0.00865800865800866 0.00673988871199257 0.0193705438234458 0.944444444444444 0.75 1 1.23448917696612 Sc:V_S 0.0745480243612777 0.0740758486027727 up 5124 M284T325 283.975086822714 283.973001359258 283.983781269853 324.8465 305.673 328.793 28 26 15115 11863.8387 9440.52046153842 11017.296 6588.95999999997 8088.05800000003 9856.26828571433 17510.7808 21839.048 20669.6585333333 20969.0296363636 20745.3700000001 18730.2726000001 19423.6218 19259.643 5875.08161290323 1698.28399999999 3543.83562500001 4797.20095238096 1056.528 3641.3723076923 43686.721875 32297.5636363637 9619.38495000003 6819.60075000002 20226.5830526315 38645.3485714284 47 2 14 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Guanfacine C07037
M284T416 0.101366483682792 5.97599179590965e-06 0.00216450216450216 0.000106211999715531 0.00627572181209666 1 1 1 1.62473957594665 Sc:V_S 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 0.112126090642847 5.92265566452239e-08 0.00216450216450216 6.96326626477897e-06 0.00627572181209666 1 1 1 1.61571137385667 Sc:V_S 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 0.266062708408104 0.0162775211328266 0.00432900432900433 0.0339919744153894 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.05631458813629 Sc:V_S 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 0.131552118238574 3.92777366418627e-06 0.00216450216450216 8.17096285625822e-05 0.00627572181209666 1 1 1 1.49477110970295 Sc:V_S 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 - -
M285T40_2 11.7371567061183 1.18019581980434e-05 0.00216450216450216 0.000167926053579172 0.00627572181209666 1 1 1 1.57785643354877 Sc:V_S 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 5.38525185154307 4.97440463522975e-05 0.00216450216450216 0.000449385981904073 0.00627572181209666 1 1 1 1.05445625851137 Sc:V_S 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 - -
M286T239 0.200377495555121 0.00580483207442156 0.00216450216450216 0.0148762052125732 0.00627572181209666 1 1 1 1.1181501909704 Sc:V_S 0.205270852940496 0.176808108661269 down 5210 M286T239 286.089256552994 286.088548970679 286.099183589148 238.833 233.934 240.895 21 21 14026 21916.30021875 31049.50632 22025.9487370082 70665.2947407408 83163.0799255319 70276.9504634146 26448.711804878 20554.5465416667 23851.0486666667 33910.1713894737 29664.7299 24458.0879285714 18638.9986363636 20944.7272173913 36413.543368421 25207.8343333333 131790.764941176 71131.92984 94294.2990476191 22399.8303571429 12125.6594054054 23321.0089842478 13761.4887826087 16329.9805056254 17567.9071055445 19611.3641841494 [M+2K-H]+ 209.163 124 9 24 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M286T27 0.204711620208344 7.01275760581454e-05 0.00216450216450216 0.000572294124075468 0.00627572181209666 1 1 1 1.29862785719473 Sc:V_S 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 0.0994956739264251 7.01878357878807e-07 0.00216450216450216 2.69672674953632e-05 0.00627572181209666 1 1 1 1.51350407738848 Sc:V_S 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 0.152947383714892 0.00103491959311101 0.00216450216450216 0.00394154507813609 0.00627572181209666 1 1 1 1.18887340665947 Sc:V_S 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 0.0973940780775933 1.39834587868921e-05 0.00216450216450216 0.000186398554373572 0.00627572181209666 1 1 1 1.53301696872078 Sc:V_S 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
M286T40 3.16335909362532 0.00569591214736982 0.00216450216450216 0.0146535752990431 0.00627572181209666 1 1 1 1.15934943128225 Sc:V_S 0.170485105230563 0.132788020018047 up 5214 M286T40 286.11478549635 286.11182060165 286.11554609312 40.1205 38.504 43.356 16 16 10768 8614.40866076562 6279.1319192689 8567.5122200359 8822.87919755416 7038.81491144242 7609.80852818489 14396.30325 15156.4644 20061.3005373134 13664.61 19672.0003137255 21192.8189189189 18086.88 17194.8608245614 16894.4735999474 9703.2359790802 3318.24705882353 7146.29386901855 4342.82666293058 2286.963 38638.1688888889 39496.0231111111 32609.4032727273 26826.8696470588 20118.2885681818 25255.9503157895 [405][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 2-O-(α-D-glucopyranosyl)-D-glycerate;2-O-(α-D-mannosyl)-D-glycerate;3-deoxy-D-glycero-D-galacto-nononate;inosine CPD-9190;2-O-ALPHA-MANNOSYL-D-GLYCERATE;CPD-10734;INOSINE 5 Vidarabine;2-O-(alpha-D-Mannosyl)-D-glycerate;2-O-(alpha-D-Glucopyranosyl)-D-glycerate;3-Deoxy-D-glycero-D-galacto-non-2-ulosonic;Inosine C07195;C11544;C19792;C20934;C00294
M286T425 4.43622022559484 4.77467358895252e-06 0.00216450216450216 9.23286799100572e-05 0.00627572181209666 1 1 1 1.29915245493216 Sc:V_S 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 0.171947919095447 0.00231574591297225 0.00216450216450216 0.0072256434975623 0.00627572181209666 1 1 1 1.19238180045302 Sc:V_S 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 0.078527372568675 7.57740101311716e-06 0.00216450216450216 0.00012263500135477 0.00627572181209666 1 1 1 1.58320752867605 Sc:V_S 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 - -
M286T531 2.94007355516323 0.00479732996993444 0.025974025974026 0.0127700880815903 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.02429009123246 Sc:V_S 0.312369338623737 0.237944748701943 up 5222 M286T531 286.175334458275 286.173819137084 286.176889564242 530.61 525.237 533.21 13 13 3076 16481.7102471713 11508.7908640894 9606.05850784867 17178.4325092022 15729.3278971354 17908.5607485564 7285.20800000001 7588.86577148438 9234.27906581334 11507.6617635091 4690.20690909091 12125.7461570457 12384.4618879046 7158.43335 2130.89085714286 1605.05128571428 1929.52673076925 1513.56192857144 8800.02302734375 1833.83344444446 17146.68025 17134.4622580645 9195.06606666669 5490.71219999996 8624.39516129032 9516.8163157895 [M+Na]+ 263.186 87 3 26 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 5 Tramadol;Annofoline;Fawcettimine;Dendrobine;Butacarb C07153;C09851;C09864;C09943;C18949
M287T108 5.55358017755359 0.000698695147672514 0.00216450216450216 0.00295381476130376 0.00627572181209666 1 1 1 1.34002853578288 Sc:V_S 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 0.239335640109615 0.00459597076463215 0.00216450216450216 0.0123423545636775 0.00627572181209666 1 1 1 1.11892975138793 Sc:V_S 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 0.234366158922574 6.88617933724452e-05 0.00216450216450216 0.000565763874688916 0.00627572181209666 1 1 1 1.28488610988097 Sc:V_S 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 - -
M287T315 0.162432933448289 0.000638978418743961 0.00216450216450216 0.00276092218639204 0.00627572181209666 1 1 1 1.36932211212881 Sc:V_S 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
M287T32 4.89579256526029 0.00114359500694464 0.00216450216450216 0.0042347233060309 0.00627572181209666 1 1 1 1.20679793460442 Sc:V_S 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
M287T362 13.0537585222491 0.000123130763145999 0.00216450216450216 0.000847485374701311 0.00627572181209666 1 1 1 1.4491030392068 Sc:V_S 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 - -
M287T408 0.371032701001293 9.98724225277905e-05 0.00216450216450216 0.000730453690258867 0.00627572181209666 1 1 1 1.01260669884439 Sc:V_S 0.197870624732497 0.0471000839721322 down 5258 M287T408 287.122456912576 287.120185562673 287.134773619418 407.703 400.073 421.065 25 25 7920 40598.7984 10579.6730769231 20123.58 35081.3484210527 21134.1122222222 20433.212890625 14584.09472 20735.0780731707 22305.7102500001 21510.6882000001 24973.3309090909 19731.2374999999 19897.9403448276 27616.4793333333 24680.3200000001 17645.1881666667 37834.88 24819.6645 31905.6224705882 24270.7671481482 19647.6564705883 25022.45 12707.152 14835.9307692308 14664.7678 18691.18875 [M+Na]+ 264.135 16 2 73 TRUE 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 25 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 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
M287T41_2 3.7531850223433 0.000382254702628039 0.00216450216450216 0.0018890998481706 0.00627572181209666 1 1 1 1.08290883041876 Sc:V_S 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
M287T413 0.0831588023881344 0.0104856212513282 0.0151515151515152 0.0238913660953229 0.0307768423697933 0.916666666666667 0.694444444444444 1 1.35181679836526 Sc:V_S 0.525465271959466 3.49258636364423e-08 down 5243 M287T413 287.054176491295 287.052997882546 287.055091629529 412.902 404.337 418.576 19 16 103699 62955.0716822007 43518.1491394043 17731.9107 47080.0779942104 11183.9290588235 47661.4006696429 44971.63855 153557.408421053 169693.517808315 176909.902371428 167299.792 180475.460526316 394537.607421875 186217.093636363 2882028.82138583 451153.356499999 96251.2839473688 313536.8878479 65972.4629199999 1351449.42944605 46489.3975000001 52209.2448837209 29748.1004999999 89007.0593999998 134183.7023592 159319.419132233 [402][M+2]+ 55 9 278 TRUE FALSE 1 score{0.9996}adduct{(M+H)+}name{Luteolin}labid{n01296} 1 score{0.999}adduct{(M+H)+}name{Luteolin}labid{n01296} 1 1 Luteolin HMDB05800 Phenylpropanoids and polyketides C01514 491-70-3 5280445 7 aureusidin;2'-hydroxygenistein;kaempferol;1,6,7,8-tetrahydroxy-2-methylanthraquinone;scutellarein;1,3,8-trihydroxy-2-methoxyanthraquinone;luteolin CPD-2982;CPD-6641;CPD1F-90;CPD-9626;CPD-12726;CPD-9624;5734-TETRAHYDROXYFLAVONE 13 Luteolin;Kaempferol;Aureusidin;Maritimetin;Datiscetin;Fisetin;Isoscutellarein;Scutellarein;Orobol;2'-Hydroxygenistein;6-Demethoxycapillarisin;Citreorosein;Ozagrel C01514;C05903;C08576;C08720;C10036;C10041;C10097;C10184;C10510;C12134;C17786;C17810;C13144
M287T425 3.97592622215628 5.67084165746827e-06 0.00216450216450216 0.000103386835107455 0.00627572181209666 1 1 1 1.30837979188044 Sc:V_S 0.113688538015553 0.109551531200963 up 5263 M287T425 287.142360412883 287.134950272936 287.143632720571 425.029 419.814 425.631 24 24 30743 40855.3735931396 26675.9179615384 44986.1550714286 33983.7705351177 17246.9285714285 24087.7188749999 36864.8421428571 41291.3142857144 44212.233047619 32218.6476923076 40938.014 34686.5014285712 43715.5285714286 40079.6936842104 17920.7849999999 9534.88042857144 17181.8732777777 20740.3801818182 9446.93399999998 15779.8005882354 81387.585625 78743.4759473684 60076.3607894734 111108 93808.911 94506.1633333332 [408][M+1]+ 20 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Schradan;Fenothiocarb C19015;C11085
M287T435_1 0.106686118138546 4.89975513026272e-05 0.00216450216450216 0.000448273294524529 0.00627572181209666 1 1 1 1.61898399358662 Sc:V_S 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 - -
M287T501 0.0620636147358619 0.000250234456856921 0.00216450216450216 0.00139152108279738 0.00627572181209666 1 1 1 1.4919097058408 Sc:V_S 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 - -
M288T312 0.141805960317064 0.0179567456213065 0.0151515151515152 0.0368699717550996 0.0307768423697933 0.916666666666667 0.694444444444444 1 1.04229249050621 Sc:V_S 0.536691076006252 0.225889126463757 down 5281 M288T312 288.057639160346 288.052320413001 288.060587519233 311.82 296.063 318.886 27 21 95711 16664.1586363636 8724.36479999999 13277.3495 23810.8 36293.1815087103 6379.93259999999 51794.2085555556 43643.5419130434 162049.402465517 191212.436032258 203277.102063492 86381.4109090909 78016.7570714286 119990.388965517 240330.928064516 85211.65125 132700.045714286 51655.8749999999 17766.4840677966 733869.503200001 139259.945675758 25011.8557692308 34635.0235822124 50462.2035732927 30937.4137878418 10079.3986666667 [M+K]+ 249.1 38 1 156 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M288T41_2 4.08939689050127 0.00330377708619132 0.00216450216450216 0.00956947701462217 0.00627572181209666 1 1 1 1.17437282429423 Sc:V_S 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
M288T415 0.101097892532994 0.0107987613665489 0.0151515151515152 0.0244343797895527 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.26281687658677 Sc:V_S 0.32398019347487 1.45414938855923e-08 down 5286 M288T415 288.058274646604 288.057327949845 288.069813945917 415.156 405.736 419.805 20 18 17093 17342.3203735352 4845.37788461539 22241.1456298828 1914.8265 24768.1500244141 2163.91909090909 28209.3780769231 18184.1427368421 24368.3712 34190.2509729729 31783.548034668 28770.7771428571 52528.2004166667 31626.0066666667 515250.500444444 85522.9501 28428.8 49658.0159259259 12392.6142857143 175616.09532 29713.2800186821 24721.1048106318 15475.9696071429 2616.438 34470.1619528066 13471.6138965517 [M+Na]+ 265.077 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M289T257 10.8954349731805 0.00165461187465065 0.00432900432900433 0.00559484377632088 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.34498228184831 Sc:V_S 0.152866088384526 0.153130467863503 up 5332 M289T257 289.117959044683 289.11559509683 289.129394564092 257.099 231.014 265.27 33 24 67756 3380.195 3761.84473684211 146516.808733622 28415.2615384615 114351.053888658 6131.54329411764 54500.65152 54989.7895789474 50936.4283999999 61739.414736842 49657.4216666667 70415.9030769231 42737.8236250001 51895.3530434783 9518.67736842105 2251.75639999997 9650.52164583333 14788.8041111111 2798.22499999999 4780.35714285714 164101.256869565 321544.366956522 40342.4043750001 76100.8428749999 16249.2715 63527.0009090909 63 12 331 TRUE FALSE 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 21 gamma-Glutamyltyramine;Dienestrol;Honokiol;Magnolol;Equilenin;(S)-Indenestrol;(R)-Indenestrol;(S)-Indenestrol;(R)-Indenestrol;Gemfibrozil;Arbusculin;Ipomeamarone;Piperdial;Warburganal;Xanthoxin;Abscisic;2-Ethylhexyl-4-hydroxybenzoate;1-Deoxy-11beta-hydroxypentalenate;Pentalenate;N-Benzoyl-4-methoxyanthranilate;trans-2-(4-Methoxyphenyl)-3-(4-nitrophenyl)oxirane C20926;C08090;C10630;C10651;C14303;C14545;C14546;C14547;C14548;C07020;C09295;C09689;C09711;C09748;C13453;C13456;C14716;C20403;C20405;C04208;C15457
M289T262 0.3334836454687 0.00673236045433763 0.00432900432900433 0.0167411932871505 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.04859023093932 Sc:V_S 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 0.0469506248820582 3.94840177971175e-06 0.00216450216450216 8.17096285625822e-05 0.00627572181209666 1 1 1 1.90049340557293 Sc:V_S 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 0.24271292118028 0.00391608678086676 0.00865800865800866 0.0108639528746226 0.0193705438234458 0.944444444444444 0.75 1 1.27138860822379 Sc:V_S 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
M289T343 3.87121989580716 0.00186239270439199 0.00432900432900433 0.0061142597332866 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.16312409778012 Sc:V_S 0.316314831765213 0.186803535710843 up 5316 M289T343 288.926817931446 288.920068415116 288.934453360758 342.562 325.682 347.715 33 26 5468 5222.14855555556 4923.4775 4801.85999999999 6943.10461904761 5070.47937500002 3677.48437500001 6958.07999999997 6815.15008695654 7078.83312499999 4618.6696 8416.34075609757 6696.76363636365 6470.64999999999 12208.8777066667 3815.97000000001 4635.77777777778 5955.56780555556 1630.00950000001 2314.24000000002 3603.388 18545.7066666666 34484.17724 7713.75000000001 47226.9097142857 19391.8985 23489.6549545455 [M+2Na-H]+ 243.944 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M289T373 5.39501447983879 0.00170086738147027 0.00216450216450216 0.00571631669962512 0.00627572181209666 1 1 1 1.25718099949522 Sc:V_S 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 0.174687854749405 6.67015336324364e-06 0.00216450216450216 0.000113569618710166 0.00627572181209666 1 1 1 1.3620194284778 Sc:V_S 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
M289T456 4.87299742143194 0.00451307372458229 0.00432900432900433 0.0121949454791804 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.18735492595733 Sc:V_S 0.193825489158921 2.18044411656859e-08 up 5338 M289T456 289.161317870053 289.159913119744 289.166859381623 456.311 453.616 475.099 17 16 18665 10030.55378307 32710.5726315791 9801.9538712935 21485.7417500001 12865.9698028564 7215.14831542969 22294.7235000001 19055.3361818182 18374.7490127563 24058.6348387097 20291.9227586207 12834.6209090909 17097.54885 14493.237 4004.16 12100.9550797312 5561.04556756271 4788.73278808594 4770.80551515152 8348.37874811346 22381.4999999999 16918.9949999999 78088.7054999998 25099.0788252981 82031.4090909093 63945.9789473687 [M+K]+ 250.201 [M+H]+ 288.157 80 5 94 TRUE FALSE 1 score{0.8644}adduct{(M+NH4)+}name{Normorphine}labid{n01205} 0 1 1 Normorphine HMDB41959 Alkaloids and derivatives C11785 466-97-7 430245 0 - - 0 - -
M289T471 0.105527339553409 0.000277597152426045 0.00216450216450216 0.00150470710976165 0.00627572181209666 1 1 1 1.68704522978263 Sc:V_S 0.336676483414287 0.104718231917866 down 5320 M289T471 289.0170774257 289.014659586504 289.024691809803 470.679 446.566 475.336 23 23 7132 12869.0143478261 16846.26504 8832.48299999997 20075.9301818182 13482.608125 12570.792 9063.47 8841.9331851852 6810.40654166667 11154.0685714286 9327.68909999999 5578.81846153846 4415.12516666667 12685.8421052632 22469.4097142857 24554.6971904762 32750.2476190476 22300.7729411764 15886.3735789474 27676.16 6337.79640000001 3199.72219366776 3021.47277832031 12119.2788461538 1950.51496967516 6879.60913043477 [M+Na]+ 266.029 177 6 31 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 2,2-Bis(4'-chlorophenyl)ethanol;2-Chloro-beta-(4-chlorophenyl)phenethyl;Chlorfenethol C06639;C14905;C19023
M290T150 2.61739483084209 0.0173692311612123 0.00216450216450216 0.0358955968996964 0.00627572181209666 1 1 1 1.03111204076334 Sc:V_S 0.264414459430106 0.152698568383933 up 5367 M290T150 290.116888322604 290.112385659179 290.123974925017 150.049 136.21 162.232 18 17 3076 10580.5794 5454.21071525242 6172.60820000001 3192.95164705883 8005.4232051282 7929.69106619699 11474.398 13179.1183548387 9140.89179229736 5484.0586 7579.61793333333 9307.18640402089 8818.57086956522 6489.24116129032 1877.87272727273 668.773799999998 4541.03332083566 3175.757 5121.32182444697 5302.04008333333 11617.1703529412 10779.9965 11825.5246124268 8601.84017290388 12034.6066666667 10444.01875 102 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 1;7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-1;7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-2;cinnamoyltyramine;anigorufone CPD-4281;CPD-4284;CPD-4285;CPD-8941;CPD-12201 8 (-)-Caaverine;Assoanine;3-Oxo-N-phenyl-N-(phenylmethyl)butanamide;6-Azaequilenin;Furmecyclox;Thienamycin;5-Chrysenecarboxylate;4-Chrysenecarboxylate C09368;C12235;C14921;C15325;C18912;C06664;C18282;C18283
M290T277 0.130376871354416 0.000589941977462 0.00216450216450216 0.00261142614044455 0.00627572181209666 1 1 1 1.40068969993507 Sc:V_S 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 - -
M290T373 5.2331601053328 0.00171883280867824 0.00216450216450216 0.00575943236309307 0.00627572181209666 1 1 1 1.32848996468656 Sc:V_S 0.162954622256291 0.0592478582934207 up 5364 M290T373 290.094268750194 290.089396057994 290.096161509665 373.019 361.934 382.857 21 20 7177 9248.97473144531 5101.1 13105.9704347826 6066.2551574707 3342.73333333333 5784.16719471325 20424.0648421053 15436.2778124999 15392.8361739131 11479.3909090909 12541.0227777778 15052.3448275862 15134.7788888889 13653.536 4388.31527709961 4881.29477483576 3683.55979003906 4824.69923076921 514.241999999997 3716.1928 16645.7318947369 10272.068 25755.1333333334 39176.4908888889 26182.2545454546 29066.2133333334 [419][M+1]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 7H-Dibenzo[c,g]carbazole C19221
M290T456 6.70573303207784 6.45106959673932e-05 0.00216450216450216 0.000541751608920458 0.00627572181209666 1 1 1 1.50376073202004 Sc:V_S 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
M291T141 0.0704387753081885 0.00112679151442559 0.00216450216450216 0.00418965459680636 0.00627572181209666 1 1 1 1.79541168795553 Sc:V_S 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 0.0741196744318866 2.10455625813837e-06 0.00216450216450216 5.4261552471344e-05 0.00627572181209666 1 1 1 1.71951270574344 Sc:V_S 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
M291T249 0.131541861835365 0.0254878468375462 0.0649350649350649 0.0491649902000051 0.102861972304171 0.833333333333333 0.5 1 1.13571301676551 Sc:V_S 0.582846308201127 2.76207181356451e-07 down 5420 M291T249 291.148146776318 291.144935273012 291.14943130508 248.836 246.421 257.143 15 15 14445 42168.3570614769 16302.4015944631 19588.6870742798 4969.99350000001 13075.8715533088 21742.6856025247 9460.56352459016 6015.53505882354 5534.18525000001 6842.82380952382 7390.50666666666 5883.34576923077 10429.5581904762 20779.244916414 38505.0554911296 1951.39499999999 27880.7108836454 26610.3926355699 10991.3279059915 87868.1053331163 20231.689375 14943.3913125 5488.66042857143 8926.08120000001 9968.67000000001 13950.0429473684 [M+CH3COO+2H]+ 230.124 68 4 124 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M291T277 0.162372746340664 0.00149237382243519 0.00216450216450216 0.00516357829027974 0.00627572181209666 1 1 1 1.31104562979253 Sc:V_S 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 0.113876080237731 0.00194242978731148 0.00216450216450216 0.00630860414624891 0.00627572181209666 1 1 1 1.51424651010718 Sc:V_S 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 - -
M291T316 0.367013282826019 0.0184480717212335 0.0151515151515152 0.0377141330597361 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.04416154006615 Sc:V_S 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 - -
M291T322_2 0.245448939338324 0.00657242908334829 0.00865800865800866 0.0164373641210223 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.18016549586654 Sc:V_S 0.061311583911696 0.0214219048892228 down 5401 M291T322_2 291.058311339179 291.056914941612 291.059452157748 322.3505 304.682 325.855 28 24 157701 183546.484611112 147393.762207031 262640.996500001 72358.2702857143 125900.997857143 133739.952629538 186446.762133334 200540.534894737 192122.3836875 187376.912307693 196851.122105263 168673.7298125 168766.5546 180435.678947368 305749.939166666 617502.692631578 153367.5 104501.435555556 329796.111052631 159180.808115385 40324.235625 65667.7582666669 173434.82136842 31809.8382 175161.236666667 125046.218421053 [425][M]+ [M+Na]+ 268.073 25 7 115 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 12 Portulacaxanthin;Benzo[a]pyrene;Benzo[b]fluoranthene;Benzo[k]fluoranthene;Benzo[e]pyrene;Benz[j]aceanthrylene;Benzo[j]fluoranthene;Benz[l]aceanthrylene;Benzo[a]fluoranthene;Perylene;Cycasin;Amidithion C08566;C07535;C14320;C14321;C14435;C19195;C19196;C19336;C19341;C19497;C01418;C18963
M291T407_2 0.191294783383594 0.00234717051099184 0.00216450216450216 0.00730044542268017 0.00627572181209666 1 1 1 1.38271949271242 Sc:V_S 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 0.00903077104676659 1.81308846434152e-07 0.00216450216450216 1.24332068996246e-05 0.00627572181209666 1 1 1 2.2895884246605 Sc:V_S 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 0.0216170703530115 7.82472074783639e-07 0.00216450216450216 2.90977857384465e-05 0.00627572181209666 1 1 1 2.01181516510266 Sc:V_S 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 0.154954587331987 3.71610907839891e-05 0.00216450216450216 0.000370256732497763 0.00627572181209666 1 1 1 1.40470214910163 Sc:V_S 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
M291T509 3.71454197282035 0.00020313411078116 0.00216450216450216 0.00120551356449226 0.00627572181209666 1 1 1 1.06255147770801 Sc:V_S 0.391238993017611 6.49557189072152e-09 up 5389 M291T509 290.95967321655 290.957047908278 290.962557372464 508.6495 503.785 514.147 16 16 4101 2735.69968261719 2597.29999999997 1687.69869995117 2291.89999999997 3660.63733927409 3284.02467105263 20217.9477391305 13442.2471578948 12311.9854117647 14179.721111111 13545.3299148936 12690.6986666666 15652.8163529412 1721.06999999999 3017.32629925272 2132.58961029053 4721.71182861328 2924.87001953125 1334.73769962086 3144.01000976562 15313.963 12459.534 4672.04571428574 8577.01951162793 2103.22815 2031.89999999999 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M292T169 0.14365997920467 0.00279734290294245 0.00216450216450216 0.00838726336602467 0.00627572181209666 1 1 1 1.5252108352869 Sc:V_S 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 0.149311627388127 0.00275872681049386 0.00216450216450216 0.0082866215095198 0.00627572181209666 1 1 1 1.48028615669195 Sc:V_S 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 - -
M292T389 0.131916167397703 0.000873093201197774 0.00216450216450216 0.00345737849999401 0.00627572181209666 1 1 1 1.40345822765441 Sc:V_S 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 0.299277123727373 0.00505269611271912 0.00216450216450216 0.0132853192135009 0.00627572181209666 1 1 1 1.15139752641354 Sc:V_S 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
M292T421 0.0581793989476134 0.000578951858950072 0.00216450216450216 0.00257830947184697 0.00627572181209666 1 1 1 1.87161678971994 Sc:V_S 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
M292T435 0.26767018727035 0.000895533206006412 0.00216450216450216 0.00352723078828053 0.00627572181209666 1 1 1 1.1409352965605 Sc:V_S 0.237830147638717 0.235961507683352 down 5461 M292T435 292.173057176617 292.170227302178 292.179073589673 435.4065 433.464 437.148 18 18 7521 7322.51318644068 7052.44105021159 10210.0833333334 8018.74333431846 7824.00000000001 6054.93616440717 17213.9011578947 11873.2932857142 18604.6142586207 9029.38399999997 13875.06 18513.5739999999 13690.2315789474 12130.902 21627.5067540984 23734.4862857143 9411.89270019531 9066.88731946443 6514.88169230767 8759.56666666667 3433.30040931702 2383.53282928467 7603.03885714287 3754.3236328125 5981.57999999998 5506.36464285716 7 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M292T443 0.0422071857748651 1.24910246709196e-05 0.00216450216450216 0.000174829734590479 0.00627572181209666 1 1 1 1.81211259758713 Sc:V_S 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 0.223185043871847 2.50808240147395e-05 0.00216450216450216 0.00028462861770395 0.00627572181209666 1 1 1 1.24979507547516 Sc:V_S 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 - -
M293T161 0.160564843367497 0.000618635972363692 0.00216450216450216 0.00269881377628198 0.00627572181209666 1 1 1 1.25959733612863 Sc:V_S 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 7.01336878736006 0.000457931293641386 0.00216450216450216 0.00216655863957416 0.00627572181209666 1 1 1 1.47953749335054 Sc:V_S 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 0.173855567990955 3.4583228009306e-05 0.00216450216450216 0.000352335365429299 0.00627572181209666 1 1 1 1.26957197734467 Sc:V_S 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 0.125916400214219 0.000444199082666215 0.00216450216450216 0.00211520802547861 0.00627572181209666 1 1 1 1.45807502064434 Sc:V_S 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 - -
M293T306 0.278084168782476 0.000887179120372751 0.00216450216450216 0.00350153668756324 0.00627572181209666 1 1 1 1.12012401021509 Sc:V_S 0.300237858746177 0.288254539488826 down 5483 M293T306 293.075691324949 293.074492462042 293.076172330378 306.498 297.185 309.585 21 20 51022 129247.1813125 58232.0233333332 219765.615 100764.343069768 82822.4327857144 40154.103 257644.555444445 269873.417699999 231026.991722222 201545.48815 187585.37963158 190652 217499.376 64841.5030645162 219581.512799999 220990.22782353 198284.0475 94798.0833157893 174324.294736842 98264.148 31194.3281357709 25051.735534668 64610.3768819173 44046.8838626637 70253.5662504497 60422.7269222862 [M+K]+ 254.118 35 15 195 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M293T363 0.397723407112078 0.0194111378827164 0.00865800865800866 0.0392394683781116 0.0193705438234458 0.944444444444444 0.75 1 1.0092038835038 Sc:V_S 0.0489568057915682 0.0483254590089539 down 5485 M293T363 293.083751978439 293.083323204538 293.084256976473 362.867 360.151 365.084 21 21 16774 26981.3936842105 28407.7399999999 63267.982 22223.97165 27457.8461842105 29041.2344090909 27413.7177560976 28803.3901538461 28272.7381666666 26874.7578947367 23982.4375 27129.1185283019 27622.3336842105 26614.4168151855 34700.3156499999 33721.1897727273 29534.2174999999 42663.8614285713 28203.5777142858 22459.346 12676.9130602385 7593.72890957919 31393.7718 3949.40111142113 29324.4697647058 21579.793258667 [M+Na]+ 270.09 51 13 1142 TRUE TRUE 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
M293T381 0.276717483774142 0.00350090208585897 0.00432900432900433 0.00996130344226618 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.17355822244889 Sc:V_S 0.179961821445159 0.0285159345848229 down 5501 M293T381 293.145449322379 293.143719653602 293.152832699676 381.2775 378.859 395.257 22 22 4784 8579.19004545452 11215.3245 6592.75736842104 22957.042 15758.959 18651.1500000001 18849.792 14968.3898 11091.4416666667 12444.9064705883 12571.5 12644.0265 10776.42 11844.238125 14187.967368421 15786.1 29949.0352941177 14349.2542857143 21646.196 9385.93499999999 4081.61314285715 12210.7727571429 8001.01455688477 1647.41899378159 7561.50933658375 6830.99060058594 [M+H]+ 292.132 23 4 952 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 SB C11740
M293T40_2 3.10199051072738 0.00595384247799515 0.00432900432900433 0.0151546494942171 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.00362357781658 Sc:V_S 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_2 0.206371818760594 0.000195094265292595 0.00216450216450216 0.00117506315422389 0.00627572181209666 1 1 1 1.3508275731786 Sc:V_S 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 0.118020962037857 6.61943467456728e-08 0.00216450216450216 7.06409658112608e-06 0.00627572181209666 1 1 1 1.50131514976596 Sc:V_S 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
M293T463 0.0200149720916989 1.64488879313953e-07 0.00216450216450216 1.17205803278433e-05 0.00627572181209666 1 1 1 2.0433567405271 Sc:V_S 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
M294T213 8.32419768509778 9.68442578454976e-06 0.00216450216450216 0.000145770649731948 0.00627572181209666 1 1 1 1.53496919928663 Sc:V_S 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
M294T25 0.00404506474976623 0.00039102991297849 0.00216450216450216 0.00192357267233812 0.00627572181209666 1 1 1 2.16437470684717 Sc:V_S 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 0.0748592522896438 0.000146282646228526 0.00216450216450216 0.000955469484282653 0.00627572181209666 1 1 1 1.59460861121499 Sc:V_S 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 0.289940071529511 0.00676247945389456 0.00216450216450216 0.0167983247283833 0.00627572181209666 1 1 1 1.03597393113032 Sc:V_S 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 - -
M294T436 0.189068631256416 0.0236858347536404 0.025974025974026 0.0463197536923737 0.0482808890714029 0.888888888888889 0.652083333333334 1 1.15130098451502 Sc:V_S 0.0943628846377742 0.07258531154517 down 5521 M294T436 294.100949698961 294.098904740461 294.10181615844 435.653 429.895 436.708 25 25 246877 289964.928947369 50678.324 973777.302 81121.6235384616 312897.789473684 59572.6640000002 731109.1291 655884.432807692 605177.982894736 605916.034578947 597294.614500001 598518.855210525 505730.788888889 643301.4 687694.448571429 1277658.46995238 161927.753842106 70485.941076923 217795.801000001 272064.788947368 15303.4649658203 26859.276 265123.258333333 16020.1722352941 173117.62125 204289.192421053 [432][M+1]+ 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Triadimefon C11156
M294T463 0.152258068043245 2.02472367701616e-06 0.00216450216450216 5.26942125563705e-05 0.00627572181209666 1 1 1 1.32248013425182 Sc:V_S 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
M295T302 0.26185576322314 0.00294532743313001 0.00432900432900433 0.00872906847272737 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.18362243279694 Sc:V_S 0.191573568327622 0.19124994783805 down 5545 M295T302 295.032002077807 295.031014894041 295.034557066307 302.2635 300.532 318.886 20 19 9911 13790.4977777778 8364.69438095238 17201.7273 12597.5069375 13075.5275454545 7443.43899999999 15323.3888823529 9064.77942857143 12273.5543478261 9497.10825 10993.2345882353 11953.2805714285 14798.1795 9912.98705 22613.4464705883 38965.7083333333 10620.3972714073 12253.8855789474 14579.5382941176 9700.16842105264 15719.8997449373 2120.35499572754 4567.24925910102 8059.85476175944 3830.39633018092 7573.29225881476 [M+2K-H]+ 218.106 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 N-acetyl-serotonin N-ACETYL-SEROTONIN 5 N-Acetylserotonin;Abrine;Primidone;L-2-Methyltryptophan;(S)-Mephenytoin C00978;C02983;C07371;C16831;C20130
M295T303 0.162930649691174 4.30513293072855e-05 0.00216450216450216 0.000412545657187086 0.00627572181209666 1 1 1 1.23192128519001 Sc:V_S 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 - -
M296T173 0.302841241464566 0.00215310318074018 0.00432900432900433 0.0068268700366673 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.11232561289878 Sc:V_S 0.312382533704098 1.30148657867957e-08 down 5611 M296T173 296.293395169408 296.290314315565 296.296109571345 173.437 168.3 178.905 19 19 1589 2196.24402194553 2765.26810714286 1592.1162655479 1492.00625 1388.14381818182 987.351749999997 1388.565 3257.33754545455 3291.13556097561 2502.76693333333 2525.89048049029 2071.66800000001 1353.44223491962 2570.42026654412 3984.26507692307 2763.87323076923 5688.02976190476 4422.71413636363 2944.51433333333 6278.88625 1181.83218288422 1935.215 1886.00166666667 1107.432 5008.43633333333 1097.82 [M+H]+ 295.285 9 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M296T234 5.03606924242965 0.00697197558307951 0.00865800865800866 0.0171951996916857 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.13460412575221 Sc:V_S 0.11423032341379 0.0312571263414229 up 5592 M296T234 296.080745963625 296.080039986902 296.081512390012 233.912 231.834 236.06 25 25 19244 15317.2724347826 35794.0145454545 72983.3471999999 9010.20922727271 11141 8356.88608695652 26816.94 32227.2456666667 30528.3107727273 33780.0660952381 35452.2043913043 29775.1625 30275.9045454546 36142.1176060606 6333.62375 2437.392 11987.1852857143 11454.8958333333 2209.91530761719 8123.89863157895 135832.337793104 89925.7634482759 11371.55175 32015.2643478261 37936.035 36818.2996363636 106 13 82 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Indolmycin C21444
M296T25 0.0277471129131933 0.00184884243234238 0.00865800865800866 0.00608534167890518 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.73002598741651 Sc:V_S 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
M296T41 0.292485963831793 0.00100340335467161 0.00865800865800866 0.00383832855626837 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.14209625466698 Sc:V_S 0.170948481084271 0.110988789055604 down 5610 M296T41 296.293846052864 296.290530564446 296.295962627818 41.422 4.652 56.928 43 25 5291 4922.22342857143 7220.72925 7366.33333333333 3926.68 6352.01028 3142.32333333333 7546.3608 8253.81480000001 7453.887 11337.1903125 8915.9554 9411.4524 8138.5569375 6668.67496153846 6134.89857142857 10592.1712857143 21320.9195294118 13843.326047619 12429.9042173913 18190.25 3159.751125 3579.4800567627 4284.88909090909 7403.7191641791 7250.32052631579 2231.14 [M+K]+ 257.332 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M296T439 12.1930820115438 2.70177965891278e-06 0.00216450216450216 6.39095720341541e-05 0.00627572181209666 1 1 1 1.68712937895222 Sc:V_S 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
M297T261 4.00710324576918 0.00821290166514626 0.0151515151515152 0.0196138705823938 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.09444397055207 Sc:V_S 0.205045061763566 0.0826787285004744 up 5629 M297T261 297.100042248455 297.094994081687 297.108876738644 261.377 259.684 278.964 17 17 5798 11809.3497740093 5853.42007785373 5942.68869230771 3597.10000000001 7090.05165728401 9062.5337488511 13480.4078823529 11039.21 8432.48854545456 7545.94729411763 10781.1667619047 13168.3594156901 11980.8 8235.14138461542 6536.77136589499 2351.61000000001 4847.96777777778 5790.82044175092 7001.64637397317 4044.20384210525 7135.0242352941 11501.5408953498 37814.5109999999 18620.6644 31657.4999999999 25685.4476923077 [M+K]+ 258.135 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl] C20521
M297T302 0.175685223571419 6.5916221910958e-05 0.00216450216450216 0.000550409816056202 0.00627572181209666 1 1 1 1.38942794025426 Sc:V_S 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
M297T380 0.151534402120731 0.00285350126539477 0.00216450216450216 0.00852353007551988 0.00627572181209666 1 1 1 1.21953582851604 Sc:V_S 0.134401372892207 0.0789362930659267 down 5631 M297T380 297.11593388755 297.104597038743 297.117014943826 380.459 378.646 384.285 21 21 34914 9185.24903215681 5298.39675000001 4704.50347058823 57523.0804999999 35954.0427246094 10709.219 21692.1730666668 19189.3170000001 20378.6493164063 18776.127 18469.7000000001 14098.9011428571 17053.105 14541.2496 28300.6880714285 26507.5079999999 38893.2175205776 36392.4133333332 122172.681588235 13396.4409090909 15958.7916739328 10151.5673023256 12988.3146428571 4755.57818181817 8162.90062499997 6283.024 [M+Na]+ 274.127 23 3 44 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 N2-Succinyl-L-arginine C03296
M297T398 4.33864637469358 0.000999755892079304 0.00216450216450216 0.0038319813593131 0.00627572181209666 1 1 1 1.18200182990319 Sc:V_S 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
M297T40 6.09994933407085 0.000499640396090915 0.00216450216450216 0.00231179541001216 0.00627572181209666 1 1 1 1.12934381140567 Sc:V_S 0.16593782757662 0.159977494992451 up 5630 M297T40 297.111356598761 297.110210478149 297.113353051311 40.1275 29.23 52.731 26 20 168622 761472.993292959 553802.021844303 507680.549507713 4411.81090909091 265740.267242432 8343.08518518519 27908.9902222222 33346.4391764706 43488.1878181818 43254.1622558139 40981.76944 42762.97952 35360.3670588235 42945.05940625 3669.69263157895 6223.6801815033 11850.8809090909 3484.70769230769 17380.1024085597 10453.9138461538 106867.882708333 99735.4485 95104.3766666667 67653.74 48517.3672941177 83747.7651111111 [445][M]+ [M+H]+ 296.096 10 6 472 TRUE FALSE 0 0 1 0 - - - - - - 2 4-coumaryl-4-coumarate;hemigossypol-6-methyl ether CPD-17610;CPD-9529 6 Dasytrichone;Calophyllin;4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin;4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene;Chlorpheniramine;Dexchlorpheniramine C10035;C10054;C14720;C10256;C06905;C06946
M297T475 0.288917812855015 0.000753668678317258 0.00216450216450216 0.0031134513882558 0.00627572181209666 1 1 1 1.22746672171929 Sc:V_S 0.412001844492049 0.0587307763317576 down 5635 M297T475 297.162413525615 297.156412407969 297.165903914622 474.758 454.089 478.878 20 18 2049 8789.90091666666 7543.89379010882 9550.82267857145 9885.71850453252 9994.20756022136 8842.80589076451 8044.12434999999 4482.11739130435 3343.72937499999 8853.37368774414 9747.35622638205 4753.82384615384 4584.68343749998 10059.568 6606.51068965516 7768.33141935484 11213.4892857143 5541.89521739129 5686.77241935484 9632.05498471467 2807.67470588236 4720.26141176471 5149.38920454545 10099.023 3609.87857142857 3211.29269999997 [441][M+1]+ 115 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 13-apo-β-carotenone CPD-13369 1 13-Apo-beta-carotenone C20696
M297T481 16.4305274822327 1.18203603998086e-05 0.00216450216450216 0.000167926053579172 0.00627572181209666 1 1 1 1.67003509360107 Sc:V_S 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 0.0233931355692528 0.00098102986428813 0.00216450216450216 0.00378085546428933 0.00627572181209666 1 1 1 1.56282858512307 Sc:V_S 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 0.0856393014046002 0.000141801704094171 0.00216450216450216 0.0009351248637134 0.00627572181209666 1 1 1 1.77740539305909 Sc:V_S 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 0.10990897249548 0.000298096205453936 0.00216450216450216 0.00158872034792472 0.00627572181209666 1 1 1 1.38435517884808 Sc:V_S 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 - -
M298T302 0.216598056404366 4.50424813075528e-05 0.00216450216450216 0.00042399075479015 0.00627572181209666 1 1 1 1.25973492365117 Sc:V_S 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
M298T47 0.110445396333791 4.11504998110579e-06 0.00216450216450216 8.37977473189181e-05 0.00627572181209666 1 1 1 1.63860571855924 Sc:V_S 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 14.8581210975031 3.50115136217466e-06 0.00216450216450216 7.57923855995486e-05 0.00627572181209666 1 1 1 1.58461391716684 Sc:V_S 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 16.5203049417821 1.63440255843998e-05 0.00216450216450216 0.00021116121845691 0.00627572181209666 1 1 1 1.6277877905705 Sc:V_S 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
M299T161 0.0807919466319091 6.19024949417178e-05 0.00216450216450216 0.00052547843540056 0.00627572181209666 1 1 1 1.79086482992496 Sc:V_S 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 4.71771942480977 0.00159259890221385 0.00216450216450216 0.00543202358379119 0.00627572181209666 1 1 1 1.31756060774877 Sc:V_S 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 0.259529640256661 0.00174022938089464 0.00432900432900433 0.00581246500885747 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.13284989830791 Sc:V_S 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
M299T325 0.264956096744142 0.000503375677312895 0.00216450216450216 0.0023245042569394 0.00627572181209666 1 1 1 1.09320970904062 Sc:V_S 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 - -
M299T378 5.93431028610511 0.000671473373278619 0.00216450216450216 0.00286413565930276 0.00627572181209666 1 1 1 1.44210280960164 Sc:V_S 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_1 4.7280935445029 0.0019820246503323 0.00216450216450216 0.00641240060923414 0.00627572181209666 1 1 1 1.30684205066608 Sc:V_S 0.21549478996971 0.192120253926926 up 5698 M299T40_1 299.126688923973 299.121108137389 299.128057807699 39.934 29.441 42.666 22 20 17539 7163.65 54816.7608604431 59197.2874610901 26297.4004150391 29511.0857837075 9165.21905714286 22495.9736666667 20403.4845555556 32640.748372093 35952.742 29840.73036 27207.3083333333 36335.7864615385 34221.835 3080.48142857143 8641.01964605422 10218.144 2353.55 14328.8706674576 7545.96 62775.1544444444 59409.235 55872.9864705882 43959.2064705882 56334.9458048781 75436.0232727273 [445][M+2]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 pyrithiamine CPD-15777 4 Dibenzylsuccinate;Enterolactone;Scorpioidin;1-(3,4-Dihydroxyphenyl)-1-decene-3,5-dione C07332;C18165;C09548;C17745
M299T47 0.130747028148794 2.1504419116271e-06 0.00216450216450216 5.44886757650857e-05 0.00627572181209666 1 1 1 1.59227011094697 Sc:V_S 0.203387057042371 0.0963076937325858 down 5708 M299T47 299.276754737218 299.269958274705 299.278920482989 46.964 34.026 67.599 35 25 11976 14670.1256 13794.032 6976.39095833333 15752.15475 29458.653125 14273.728 12175.4817391304 18227.0938235294 14855.8214444444 18068.7814666667 18030.312 23389.1642105263 21158.907 15717.5915789474 34639.1090769231 21056.2 46458.4670526316 51151.86 33270.84215 36399.99625 5920.29904166667 3282.61633300781 4708.785 9063.10461538462 4200.982125 6671.44994117647 [450][M+1]+ 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M299T481 5.7216717659509 1.36183802836345e-05 0.00216450216450216 0.000184035973557116 0.00627572181209666 1 1 1 1.36347134388113 Sc:V_S 0.347481698140744 1.29353389198314e-08 up 5680 M299T481 298.991664128837 298.99006489272 298.993118411634 480.667 476.851 492.735 23 21 6575 13591.9684210526 8544.81944444444 16849.6895454546 19279.7698040009 15339.24 19497.2079090909 29900.3850588235 33992.1443636364 36188.8072142858 46111.5029387755 43486.3238888889 56722.7295555556 60885.53625 18393.92 17272.4863902439 8688.20066666668 10691.7522277832 10260.1442758621 6516.31081867218 14865.1894028608 65209.42 58914.9548888889 35528.6527777778 48219.4982561384 24723.8896 64101.4115 [M+Na]+ 275.998 [M+H-H20]+ 315.992 [M+H-H20]+ 315.992 120 1 166 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M300T163 0.303859298726568 0.000379388404971373 0.00216450216450216 0.00187888352032369 0.00627572181209666 1 1 1 1.155029487509 Sc:V_S 0.308476805048417 3.55526337626452e-08 down 5742 M300T163 300.28918166561 300.287228871773 300.290376352108 163.193 138.062 180.44 36 26 21872 37281.8571428571 47028.95808 25965.782 34039.8416842105 19171.724 20216.161 49988.5687368422 34290.1866666666 34106.2885714285 36504.1734782609 31155.3128333334 24763.56 24262.134 15687.6065714286 38333.7355789473 40442.21775 28352.7033333334 60476.6227999999 41029.4996153845 33073.0672222222 14410.9142857143 8795.0676923077 21299.2 7880.38452941176 17859.5257058823 11471.3427272727 [451][M+2]+ 33 4 118 TRUE FALSE 2 score{0.843}adduct{(M+NH4)+}name{trans-Vaccenic acid}labid{L0393};score{0.84}adduct{(M+H-H2O)+}name{Phytosphingosine}labid{L0377} 1 score{0.8192}adduct{(M+H-H2O)+}name{Phytosphingosine}labid{L0377} 1 2 trans-Vaccenic acid;Phytosphingosine HMDB03231;HMDB04610 Lipids and lipid-like molecules;Lipids and lipid-like molecules C08367;C12144 693-72-1;554-62-1 5282761;122121 3 cis-vaccenate;oleate;petroselinate CPD-9247;OLEATE-CPD;CPD-8477 8 Sphingosine;3-Dehydrosphinganine;Palmitoylethanolamide;(9Z)-Octadecenoic;(9E)-Octadecenoic;(6Z)-Octadecenoic;(11E)-Octadecenoic;omega-Cycloheptylundecanoic C00319;C02934;C16512;C00712;C01712;C08363;C08367;C12103
M300T27 0.103873219355337 0.0127945672923944 0.00865800865800866 0.0280001511428793 0.0193705438234458 0.944444444444444 0.804166666666667 1 1.6585917894907 Sc:V_S 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 17.0218263598269 1.52674657736555e-09 0.00216450216450216 7.97732454631456e-07 0.00627572181209666 1 1 1 1.80032019680994 Sc:V_S 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 0.0664796075901335 8.2842425908999e-05 0.00216450216450216 0.000643967070341426 0.00627572181209666 1 1 1 1.75330481696819 Sc:V_S 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 14.059838170379 2.00137781156602e-05 0.00216450216450216 0.000243331943439314 0.00627572181209666 1 1 1 1.58862449779181 Sc:V_S 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 - -
M300T435 0.337202976649402 0.00600429324624033 0.00865800865800866 0.0152599385421633 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.11482807433091 Sc:V_S 0.0771291678689718 0.0366838616298392 down 5728 M300T435 300.118492972217 300.117503069774 300.11943742046 435.25 429.895 437.228 25 25 68789 245941.756 60627.4000000001 109706.578947368 130644.75495 173010.001052631 265039.594736843 127015.706285714 137336.458947368 134712.909 136255.68 125316.0575 154825.845052631 147355.26 131762.3835 191225.07 139764.0665 246220.342105264 212581.777449999 233060.60152 151006.58 39223.2983999999 41984.0250000001 135428.837583334 192796.5215 39008.3392110189 77240.017875 [455][M]+ [M+Na]+ 277.122 7 11 244 TRUE FALSE 2 score{0.997}adduct{(M+CH3CN+H)+}name{Ribothymidine}labid{S0227};score{0.9952}adduct{(M+CH3CN+H)+}name{3-Methyluridine}labid{L0262} 0 1 2 Ribothymidine;3-Methyluridine HMDB00884;HMDB04813 Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues -;- 1463-10-1;2140-69-4 445408;316991 0 - - 2 E3040;Dinoseb C11593;C19119
M300T45 0.328748432914296 0.00103719393253702 0.00216450216450216 0.00394488408666219 0.00627572181209666 1 1 1 1.11401263896344 Sc:V_S 0.243818833210105 0.108312835919254 down 5741 M300T45 300.289110041809 300.287620337019 300.289692273531 44.617 33.454 58.152 39 26 18714 41848.9230769231 41114.8035714286 33027.7888888889 31657.1448823529 39421.5729411765 41914.66825 28238.6022352941 45136.1325 37896.9058333333 46855.4210526316 46406.4608888889 62777.9967826087 58537.5555555556 53848.3109433962 50339.25 48345.8024736842 125616.7935 93636.51 69933.9157894737 82259.9915789474 15373.6414583333 36882.8 42239.923037037 47604.9536363636 24185.668 35637.2580416667 [456][M]+ [M+H-H20]+ 317.295 79 8 107 TRUE FALSE 0 0 1 0 - - - - - - 3 cis-vaccenate;oleate;petroselinate CPD-9247;OLEATE-CPD;CPD-8477 8 Sphingosine;3-Dehydrosphinganine;Palmitoylethanolamide;(9Z)-Octadecenoic;(9E)-Octadecenoic;(6Z)-Octadecenoic;(11E)-Octadecenoic;omega-Cycloheptylundecanoic C00319;C02934;C16512;C00712;C01712;C08363;C08367;C12103
M300T49 0.163372341894768 0.010773359129966 0.0151515151515152 0.0243914041521762 0.0307768423697933 0.916666666666667 0.75 1 1.22158255729895 Sc:V_S 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 - -
M301T164 0.266217112188279 0.00114815049384691 0.00216450216450216 0.00424757877789747 0.00627572181209666 1 1 1 1.17728704617457 Sc:V_S 0.272751819636901 0.0578047079176247 down 5783 M301T164 301.292157788728 301.289822117301 301.295148225098 164.443 158.219 182.4 26 25 5468 10599.52 11106.2093333333 5609.934 9370.87374999996 3556.17333333334 4984.0172 10837.744 9853.43907692307 6623.19937499997 7451.01066666666 7664.51999999999 6316.12179310345 5062.22520000001 4749.012 6386.40266666667 7190.27933333334 5554.97818181818 17036.8590166667 9612.25200000001 8802.33806896551 1697.53111111112 0 4665.04999999999 1579.22309090909 4850.12571428572 2203.88933333332 27 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M301T248 0.0636912075304797 0.00346469949034359 0.00865800865800866 0.00988700774465281 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.41981103426644 Sc:V_S 0.209666280224004 1.91040820188186e-08 down 5773 M301T248 301.139038944975 301.136892463748 301.142964877904 247.9735 231.745 262.711 16 14 129121 85685.3551131028 7874.59442802097 28600.0046634674 8771.02642695109 17344.0268293108 12848.8560384115 9422.09431578946 13564.152627907 10536.1641818182 8633.73136363637 10910.8344 15596.6287619048 9498.74372 11544.8181428571 248803.792940776 185973.438734575 228804.189110496 192910.121876308 12767.263970115 973297.291090592 51012.0507126437 24043.3808695652 10881.123 8622.39782608697 19187.0236764706 17197.3444444445 94 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 L-saccharopine;4-prenylphlorisovalerophenone;7-methylinosine SACCHAROPINE;CPD-7109;CPD0-1040 3 2-Ethylhexyl;Dibutyl;Diisobutyl C03343;C14214;C15205
M301T264 0.011812575832353 0.00380593692228293 0.00865800865800866 0.0106030125646915 0.0193705438234458 0.944444444444444 0.804166666666667 1 1.84766985683013 Sc:V_S 0.316684190490474 0.155670645609113 down 5759 M301T264 301.070258974273 301.069002613189 301.071103170398 263.861 258.381 265.192 20 20 1295471 124064.698368421 5989.66521344866 94498.1835185186 10521.7072666667 29976.1401290322 36413.0877974684 465248.320000001 686811.530000002 836614.946578944 381401.57445 492158.952857144 733745.526315787 850430.545076922 406685.0725 1396620.47015789 945293.521807694 922821.060368419 749975.38 15233.8836 5162396.051 13089.2759597778 14268.1452522278 12660.2029785156 37133.9095483871 10226.1628448486 16623.6917246943 [458][M]+ [M+Na]+ 278.085 19 14 1492 TRUE FALSE 0 0 1 0 - - - - - - 11 (+)-6a-hydroxymaackiain;kaempferide;3-O-methylkaempferol;chrysoeriol;scutellarein 7-methyl ether;1,5,7-trihydroxy-6-methoxy-2-methylanthraquinone;pratensein;robustaquinone C;(-)-sophorol;1,7,8-trihydroxy-6-methoxy-2-methylanthraquinone;1,6,8-trihydroxy-7-methoxy-2-methylanthraquinone CPD-3942;CPD-7252;CPD-14950;574-TRIHYDROXY-3-METHOXYFLAVONE;CPD-15630;CPD-9623;CPD-3622;CPD-9617;CPD-3630;CPD-9628;CPD-9627 17 Chrysoeriol;3-Methoxyapigenin;Leptosidin;Diosmetin;Hispidulin;Kaempferide;Cajanin;Pratensein;Tectorigenin;2'-Hydroxybiochanin;(+)-Sophorol;(-)-Sophorol;(+)-6a-Hydroxymaackiain;Rhamnocitrin;Questinol;3-Hydroxy-6,7,8-trimethoxy-2-naphthoate;Sulfamethazine C04293;C05902;C08651;C10038;C10058;C10098;C10203;C10520;C10534;C12135;C16227;C16228;C16230;C17059;C17811;C21322;C19530
M301T319_2 0.0202771889148099 0.00429694758487028 0.025974025974026 0.0117213950708399 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.74269037041909 Sc:V_S 0.256435546202957 2.71038510076198e-08 down 5758 M301T319_2 301.070064268127 301.062714010092 301.071632822234 319.465 307.096 323.404 25 24 1075736 47451.9501111111 23422.5383075915 79907.66 15589.146244812 35027.5200000001 16576.6377777778 213597.562744186 300824.109771428 400422.705 282212.921105263 304798.445555556 471878.021333333 341286.003473684 413660.082666668 1049175.58666667 775257.324263158 1050463.34666667 688460.569444444 16604.415 4135651.00465117 38598.2129787234 43170.9320454545 35040.8285714286 35929.9467500001 14779.0489411765 16270.4866923076 [M+K]+ 262.113 25 10 1323 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Oil C19287
M301T32 5.63203352993586 0.00032928751550313 0.00216450216450216 0.00170773415075884 0.00627572181209666 1 1 1 1.29519057766871 Sc:V_S 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
M301T354 0.142461011073424 5.07735005482571e-05 0.00216450216450216 0.000455682477821266 0.00627572181209666 1 1 1 1.55226706413656 Sc:V_S 0.21284236254805 5.08388006689207e-09 down 5752 M301T354 301.011355982478 301.009747319658 301.012636899877 353.952 351.093 355.084 13 13 5810 3870.37252998352 4974.99315789473 5382.93799999999 4554.352 5002.08893203735 5190.19353333333 4832.97362500002 5685.442 6872.42308852252 7719.66222222223 7926.40995025635 4777.81818181818 7835.30851296818 5781.26923076924 12386.1688888889 10595.0566666667 9229.69988888889 21612.6336 20898.5384210527 7676.58938407898 4113.39082717896 3492.17730712891 2871.81623840332 3377.93613009983 3512.49207496643 3739.87497329712 [M+Na]+ 278.015 49 1 134 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Treosulfan C19557
M301T383 10.5145660787613 5.17252557275701e-07 0.00216450216450216 2.27765479995896e-05 0.00627572181209666 1 1 1 1.56650538549413 Sc:V_S 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
M301T411 0.194505646060789 0.00376027241304161 0.00432900432900433 0.0105185635879444 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.42757837104085 Sc:V_S 0.564221988482453 0.0470862148148681 down 5757 M301T411 301.042369756269 301.040421009417 301.054446204049 411.038 408.147 427.688 43 24 50689 17880.4882352942 15077.64375 13637.3576470588 49016.0068125 48612.41 16726.3683125 32650.0028235295 40831.6693750001 43637.315647059 48272.8236428569 69255.0399999997 45869.4817647059 46511.7215333334 128362.991750001 33674.2399999998 53740.7117333332 30990.234375 17518.9411764706 37309.8127555556 41728.6008823531 16565.0022222222 50354.2478333334 3483.16489519392 10108.1792777778 3992.91018676758 12543.3582352941 [457][M]+ [M+K]+ 262.079 111 9 127 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M301T435_1 0.1711776165648 0.000734216665454924 0.00216450216450216 0.00305997353270243 0.00627572181209666 1 1 1 1.30273034784201 Sc:V_S 0.218911462110422 0.105480064882708 down 5762 M301T435_1 301.070060081877 301.06907303358 301.070687154471 434.729 432.408 435.782 13 13 58931 42479.5303344727 16738.8477963534 15110.7653478261 28812.0589890914 31204.3858668009 47764.3886021205 70164.0860307692 48404.8207499999 61117.975304645 66862.0215769231 70857.1255172413 94091.2168867925 93607.4147826088 71997.6832000001 135918.644210526 110837.9855 129128.53668421 109359.430666667 35188.1022285793 337128.196263158 29759.854468936 24924.0982409025 33318.1650663677 44021.4340209961 18745.3375579834 27232.1181030273 7 6 542 TRUE FALSE 0 0 1 0 - - - - - - 11 (+)-6a-hydroxymaackiain;kaempferide;3-O-methylkaempferol;chrysoeriol;scutellarein 7-methyl ether;1,5,7-trihydroxy-6-methoxy-2-methylanthraquinone;pratensein;robustaquinone C;(-)-sophorol;1,7,8-trihydroxy-6-methoxy-2-methylanthraquinone;1,6,8-trihydroxy-7-methoxy-2-methylanthraquinone CPD-3942;CPD-7252;CPD-14950;574-TRIHYDROXY-3-METHOXYFLAVONE;CPD-15630;CPD-9623;CPD-3622;CPD-9617;CPD-3630;CPD-9628;CPD-9627 16 Chrysoeriol;3-Methoxyapigenin;Leptosidin;Diosmetin;Hispidulin;Kaempferide;Cajanin;Pratensein;Tectorigenin;2'-Hydroxybiochanin;(+)-Sophorol;(-)-Sophorol;(+)-6a-Hydroxymaackiain;Rhamnocitrin;Questinol;3-Hydroxy-6,7,8-trimethoxy-2-naphthoate C04293;C05902;C08651;C10038;C10058;C10098;C10203;C10520;C10534;C12135;C16227;C16228;C16230;C17059;C17811;C21322
M301T48 0.0625008976832363 0.0140023195370761 0.0151515151515152 0.0300191959878562 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.40532115236403 Sc:V_S 0.156034926467895 6.53527743297269e-09 down 5745 M301T48 300.869166775823 300.868280237227 300.870256537486 47.913 44.856 54.027 15 14 7187 2261.45401000977 3196.11304835269 2917.1127204895 2363.93560429623 2262.6702 2101.73292139957 4626.64222222222 6036.90881694447 6339.19517647059 6876.07441666666 6832.6425 6568.32 7996.153125 6213.368 9925.97829582578 66291.120967742 977.494736842105 2517.4688 8267.67 1890.78809090909 0 555.41685947619 4887.07894736842 341.10272916158 593.557003868951 671.677452984978 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M302T263 0.0654564328225054 0.00144063947962333 0.00216450216450216 0.00502748541464279 0.00627572181209666 1 1 1 1.48018008062392 Sc:V_S 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 - -
M302T264 0.0467986291908432 0.00114546356715239 0.00216450216450216 0.00424030703999075 0.00627572181209666 1 1 1 1.58542105053732 Sc:V_S 0.271670746714164 0.249048575373503 down 5797 M302T264 302.073898474517 302.061457443004 302.07442877379 263.861 262.035 264.584 17 17 258026 22466.78 5961.19249999999 20443.78 37600.9870155736 69993.4843733046 4789.22444444443 89661.5333333336 135855.465789474 166407.752473684 76503.73965 109329.42 146997.513157894 163291.786736842 108792.31 287408.342222222 163743.806470588 169608.576789473 150996.04 27537.2345163446 1002654.063 23418.8031661987 18126.4014759893 27411.4008194773 17015.2653045654 10319.4177062988 10168.4122898268 [458][M+1]+ 19 1 247 TRUE TRUE 1 score{0.9972}adduct{(M+CH3CN+H)+}name{4-thiouridine}labid{L0238} 0 1 1 4-thiouridine - - - - - 0 - - 2 1-Guanidino-1-deoxy-scyllo-inositol;Tolmetin C01294;C02328
M302T27 0.0351425622655019 0.000479393648921577 0.00216450216450216 0.00223837614391223 0.00627572181209666 1 1 1 1.90318951319438 Sc:V_S 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 0.11804734486466 9.91837212150756e-05 0.00216450216450216 0.000726543931667067 0.00627572181209666 1 1 1 1.40043973257417 Sc:V_S 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 - -
M302T308 0.204107842276766 0.000238106271541795 0.00216450216450216 0.00134071620427054 0.00627572181209666 1 1 1 1.39587646734293 Sc:V_S 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 6.76942534914 1.87198277682994e-05 0.00216450216450216 0.000232898428647509 0.00627572181209666 1 1 1 1.34089309908218 Sc:V_S 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 - -
M302T320 0.0435636756232188 0.000310362849947954 0.00432900432900433 0.00163923451340436 0.0108613111173931 0.972222222222222 0.874305555555556 1 1.87285631519699 Sc:V_S 0.285069285567125 0.251626793235951 down 5798 M302T320 302.073994676493 302.069435030673 302.074624055556 319.6025 313.003 321.59 16 16 204925 50514.7141357422 58698.3769124349 17967.492 48615.875213623 6337.84320000002 66489.6341288249 40562.4799999998 58347.754 80919.1145833334 72986.5572692871 59731.782 101236.408 62965.4700000003 88443.6337500001 205571.155263158 169657.6 235669.617777778 139762.72125 25692.9680524554 869953.689230768 69906.2692179362 5848.54636363633 5262.46015625 18953.0255555556 4817.63305664062 9231.09648844401 25 3 185 TRUE TRUE 2 score{0.9998}adduct{(M-H+2Na)+}name{5-Methylcytidine}labid{S0230};score{0.9995}adduct{(M-H+2Na)+}name{3-methylcytidine}labid{L0239} 0 1 2 5-Methylcytidine;3-methylcytidine HMDB00982;- Nucleosides, nucleotides, and analogues;- -;- 2140-61-6;- 92918;- 0 - - 2 1-Guanidino-1-deoxy-scyllo-inositol;Tolmetin C01294;C02328
M302T391 92.7138242375525 1.85586492778491e-12 0.00216450216450216 2.18194039559672e-08 0.00627572181209666 1 1 1 2.16615897681059 Sc:V_S 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 - -
M302T408 0.271464449692837 2.79445420083799e-05 0.00216450216450216 0.000303364709503714 0.00627572181209666 1 1 1 1.20198813856715 Sc:V_S 0.243890092694735 0.209251443663893 down 5792 M302T408 302.017878984385 302.016106395627 302.018949331541 408.285 403.399 409.988 21 21 8672 19103.7323076924 18123.219 6663.89454545453 24667.4244705882 26741.4660625 20681.4807692308 31076.6341666667 34419.9696250001 23770.0682631579 21256.2509090909 15939.9 26062.7762857143 23825.8205555555 17202.8621398926 23390.5235294118 19981.271 24826.6522222223 18131.9745 24492.7658666667 22321.1554594594 12891.07875 11615.6359112079 5286.13249999998 6635.55330164292 4997.3590196882 7161.95504760742 [M+H-H20]+ 319.018 16 4 52 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2,6-Dichlorophenol-4-(1,4-naphthoquinone C01285
M302T411 0.249106328487242 0.00055788961368174 0.00216450216450216 0.00250311363352719 0.00627572181209666 1 1 1 1.10336924483402 Sc:V_S 0.502836284665505 8.73062444859665e-09 down 5796 M302T411 302.044896494158 302.038064147059 302.049727141346 411.3075 408.147 421.08 28 21 6768 4504.799 2665.54390909091 4964.47929411765 6850.99200000001 8600.37230769228 2838.9659375 4793.41500000002 4729.451 5958.69981818183 8467.85125000001 9771.91384615382 6873.3306666667 15585.6604864865 15285.6566153846 5502.47538461537 7091.84000000001 4404.16153846156 15089.998260498 4475.85928125 5414.42080000001 3248.90524999999 5527.3027777778 4407.20655822754 5162.48655192057 2792.06657527043 5433.84447772686 [457][M+1]+ 111 1 16 TRUE TRUE 0 0 1 0 - - - - - - 1 BAS 110 CPD-4023 1 DTP C11122
M302T444 0.138268229484884 0.00179762604560986 0.00216450216450216 0.00595678957672916 0.00627572181209666 1 1 1 1.52812733244431 Sc:V_S 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
M302T476 4.24405891247848 0.00630317307333665 0.00216450216450216 0.0158788099042681 0.00627572181209666 1 1 1 1.1420244191047 Sc:V_S 0.470260890474628 0.123340554558498 up 5795 M302T476 302.035469970807 302.023126220753 302.037281462222 476.005 451.469 494.38 19 16 3183 12998.4919988459 544.594285714286 12961.3908306619 7269.48991775513 10093.3877757679 2943.85338461539 9239.11583333331 11267.8963157895 11928.93 21150.5830952381 17193.2833333333 31890.0802580645 21953.82741038 9926.14599999999 609.552000000001 2218.86 6804.96574474516 6984.98603820801 3285.66949462891 8669.70846048991 18519.67604 15896.1385789474 12278.728 15769.0281851852 12459.2504347826 14740.1696153846 115 15 25 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1-carboxylic;Gemcitabine C15249;C07650
M302T98 0.0662969495008336 0.0115358156108313 0.0151515151515152 0.0257502533010335 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.53172897482767 Sc:V_S 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 - -
M303T178 24.9664358045778 0.00536925957007846 0.00216450216450216 0.0139505822685994 0.00627572181209666 1 1 1 1.52953788005916 Sc:V_S 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 0.161410740804844 0.0002474446383003 0.00216450216450216 0.00138073403535673 0.00627572181209666 1 1 1 1.28957594277129 Sc:V_S 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 0.161224680144173 0.000604915108070664 0.00216450216450216 0.00265471703082747 0.00627572181209666 1 1 1 1.32536665371548 Sc:V_S 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 - -
M303T358 73.0856609256498 2.4202533226336e-06 0.00216450216450216 5.95291178121407e-05 0.00627572181209666 1 1 1 1.96751659100254 Sc:V_S 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 - -
M303T39_2 2.72492494414316 0.000334034714847939 0.00216450216450216 0.00172474578061801 0.00627572181209666 1 1 1 1.06453622753584 Sc:V_S 0.18835662773733 1.43717126790449e-09 up 5862 M303T39_2 303.230911387756 303.229829811941 303.232979777174 38.676 29.638 43.356 29 26 10252 8934.29648275862 6243.39105882353 6001.78266666667 6984.63516666667 6337.13674358974 10821.1404255319 14768.7139285714 10718.8750344828 8794.93235294118 8835.295 9708.43789473684 13239.5900945946 12626.124 12504.4678448276 8161.11908695652 3589.68422222222 6713.09253333334 5382.51 6766.60764705883 3975.45157894737 22296.1785147059 15473.9709090909 22325.1897435897 33166.2633333333 19629.4275789474 18030.9104705882 [M+H-2H2O]+ 338.249 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 6 Aphidicolin;Zoapatanol;5,6-DHET;8,9-DHET;11,12-DHET;14,15-DHET C06088;C09205;C14772;C14773;C14774;C14775
M303T408 0.336939769070947 0.0064304494468478 0.00216450216450216 0.0161372025926552 0.00627572181209666 1 1 1 1.07710373819747 Sc:V_S 0.0879258738483931 0.0730167096664737 down 5844 M303T408 303.094688420111 303.093638636087 303.095837375805 408.423 404.758 411.158 23 23 21290 57951.6725806452 30876.0747058824 25868.725 81291.7044210525 62314.2821052631 32227.4676875001 46455.8077118644 50453.8929411765 56233.812631579 50294.5859999999 57186.871111111 57177.5157894737 49589.6475789474 50113.863888889 39057.3231578947 60031.152 57470.0466666666 36246.5015 49906.555 41172.9987272727 31469.1554999999 46353.3811764707 10182.8422737122 5855.43466666669 21931.2195093492 18584.8692016602 [462][M]+ [M+K]+ 264.135 16 5 113 TRUE FALSE 0 0 1 0 - - - - - - 3 p-nitrophenyl-β-D-glucopyranoside;ornaline;2-chloro-2'-deoxyadenosine CPD-13211;CPD-15816;CPD-15141 2 Prothoate;5-Deoxy-5-chloroadenosine C19014;C19768
M303T410 0.209365021387147 0.00017954320289163 0.00216450216450216 0.00110633618259796 0.00627572181209666 1 1 1 1.22784799522856 Sc:V_S 0.228551980716996 0.17409626922339 down 5839 M303T410 303.067119890669 303.064966156857 303.076072342708 410.247 391.527 434.817 31 25 11869 22453.7599999999 12021.9490384615 3856.28500000001 23067.115882353 23287.1057058824 18798.888 15320.0105454545 9944.70228571429 14668.6565384615 13597.5555833333 10004.48 16479.0461538462 19244.8 16431.4109473684 17600.9566666665 15443.3086956522 13722.4393333334 12171.2613076923 35914.1976470589 31077.5268518519 7190.61846153848 9453.93749999997 8040.23950195312 7369.76571428571 3926.90091666667 7070.69999999999 [M+K]+ 264.105 111 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 2-(6'-methylthio)hexylmalate;3-(6'-methylthio)hexylmalate CPDQT-34;CPDQT-39 3 2-(6'-Methylthio)hexylmalic;3-(6'-Methylthio)hexylmalic;Bluensidine C17226;C17227;C17967
M303T478 3.50609263676475 6.64067598060359e-05 0.00216450216450216 0.000553326913564538 0.00627572181209666 1 1 1 1.04941418426415 Sc:V_S 0.572710607827389 0.068207354221383 up 5841 M303T478 303.091575979386 303.090222598045 303.092601627044 478.323 474.436 489.418 23 22 5375 16180.9491967213 9793.50039876302 7717.74299999999 20286.8303773585 10209.1904347826 13822.4989696969 42347.8971219512 28968.7475217391 21197.8172 31964.012962963 27554.8527692308 75526.9077983871 81494.2089166666 23271.5438055555 12189.2782857143 25086.9841502797 10707.8026221139 12210.8367567568 12320.5582728232 8419.59684210529 41767.6226363636 37153.4392307692 31191.08 34289.8954333334 29470.4772413793 29194.0690357143 120 7 115 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M304T386 6.25354019479706 0.00142943657829115 0.00216450216450216 0.00499557899355344 0.00627572181209666 1 1 1 1.17639513382368 Sc:V_S 0.128039282695938 0.0748577703145709 up 5878 M304T386 304.099193930108 304.097017778231 304.101024856428 386.184 383.571 397.325 21 20 79562 24745.8384210526 19420.7932608696 29782.2525 38843.2439230769 36442.4076818181 44513.30775 16609.9569230769 12027.6547368421 12829.467 12330.207 12581.4026341463 10807.77 12239.4033333333 14137.25275 10063.5577777777 22262.4690476191 14611.4260869565 14882.1142105263 21205.17315 19384.5288000001 122895.793505859 41686.5548063579 286868.739196777 113104.923005477 273776.15370636 217123.134178162 57 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 N,N-dihydroxyhexahomomethioniate CPD-14037 2 1-Methyladenosine;O6-Methyl-2'-deoxyguanosine C02494;C05031
M304T391 13.6290272345351 1.56058913468772e-09 0.00216450216450216 7.97732454631456e-07 0.00627572181209666 1 1 1 1.75176862074949 Sc:V_S 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 0.232922327305325 1.7390577207765e-05 0.00216450216450216 0.000221038936466695 0.00627572181209666 1 1 1 1.22367459821523 Sc:V_S 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 6.21865642887006 0.000925165883037473 0.00216450216450216 0.00360888363864352 0.00627572181209666 1 1 1 1.25065769740018 Sc:V_S 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 0.0275330528674257 4.02550111176873e-05 0.00216450216450216 0.000392491245160935 0.00627572181209666 1 1 1 1.82263457554987 Sc:V_S 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 - -
M304T518 0.162742941732117 0.00139612048698565 0.00216450216450216 0.00490854921216816 0.00627572181209666 1 1 1 1.27101824757587 Sc:V_S 0.450556360593699 4.96957577243537e-08 down 5881 M304T518 304.129884672961 304.128438447166 304.130750800998 518.435 514.979 524.254 19 18 5810 14177.7972 19486.2633939395 15084.2392105262 18365.4966912521 12098.6855789474 12036.6543263402 10124.5386666666 15752.7335 13281.2809285713 30277.3316842106 35319.2551764706 30311.6585526316 35489.3633055555 16687.6966666667 22944.4045555556 60662.5944186046 11474.1257142857 22930.0593617021 23610.3045116279 10495.058 6291.68842683015 4739.30397385817 4631.20716236256 4801.57126419632 3609.22952706473 3561.95666503906 91 3 405 TRUE FALSE 0 0 1 0 - - - - - - 1 indole-3-acetyl-glutamine INDOLE-3-ACETYL-GLN 1 Diminazene C18388
M305T243 0.130842969298515 0.000713485503624829 0.00216450216450216 0.0029980161065465 0.00627572181209666 1 1 1 1.30543481955738 Sc:V_S 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 0.213347678110408 0.00146086802452401 0.00432900432900433 0.00507548030860781 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.27588574950501 Sc:V_S 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 - -
M305T373 0.19830588276667 0.000208420988703686 0.00216450216450216 0.00122520278209462 0.00627572181209666 1 1 1 1.30095382925678 Sc:V_S 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 5.24805132557608 9.05852358176132e-05 0.00216450216450216 0.000682147207748086 0.00627572181209666 1 1 1 1.30862797069031 Sc:V_S 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 0.275099618054456 0.0023381779927515 0.00432900432900433 0.00728596837020391 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.05042610430124 Sc:V_S 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 0.0928360082442815 1.33041948564015e-05 0.00216450216450216 0.000182254305094746 0.00627572181209666 1 1 1 1.59719794618839 Sc:V_S 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 0.214316153104475 4.27479221075622e-05 0.00216450216450216 0.000410610555734158 0.00627572181209666 1 1 1 1.26906886864143 Sc:V_S 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 0.144863507339569 0.00420701999278317 0.00216450216450216 0.0115295883578442 0.00627572181209666 1 1 1 1.16749016790101 Sc:V_S 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
M305T478 9.10751084719275 2.54328787372256e-06 0.00216450216450216 6.15255875130785e-05 0.00627572181209666 1 1 1 1.45102104966607 Sc:V_S 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 0.0764886393305504 0.000392741979704984 0.00216450216450216 0.00193037937098307 0.00627572181209666 1 1 1 1.50636209204207 Sc:V_S 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
M305T64 0.159885042114141 0.00873236872408401 0.00216450216450216 0.0206029257080699 0.00627572181209666 1 1 1 1.18281143941934 Sc:V_S 0.358023904680926 0.0420140866591886 down 5924 M305T64 305.156198362432 305.154459126484 305.156510714672 63.554 55.675 66.574 13 13 18146 44536.4362008231 30083.0108642578 23943.281233135 16953.2992352941 61709.2184210526 26657.4322834015 33927.3325833334 27059.6224401855 19718.3961645508 30507.0096764198 29592.0134615217 20522.0571428571 30017.0525809394 53314.4637837838 44236.9601904762 221058.286060606 24642.8836679077 23974.363408296 46765.5834166209 22448.4808045959 18351.4765517241 31095.5852307692 18661.535368421 29348.3071935484 34549.4057674419 22974.336 [M+Na]+ 282.167 48 3 254 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M306T175 4.4140555239273 0.002230509717558 0.00432900432900433 0.00701554380666919 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.29428080467571 Sc:V_S 0.177941359600169 7.91444069831467e-09 up 5945 M306T175 306.100029940148 306.095468839221 306.101122048926 174.659 167.781 179.789 27 25 9031 29907.6436296296 12091.3954390244 21244.59 16287.7502666667 15446.226 12214.0851764706 17445.45 28732.3327058823 29735.6848 29417.5816 30448.035 28255.724 22154.5251724138 27331.3778125 4264.05200000001 13999.6362857143 10552.24403125 1313.36333333334 4169.00513747643 6661.82766666666 17622.2804210526 26109.2258181818 57147.4997872341 43010.2130188679 46144.7099999999 54051.196744186 [M+H-2H2O]+ 341.111 9 2 34 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M306T180 0.283347654988783 0.000307479049428766 0.00216450216450216 0.0016276592454453 0.00627572181209666 1 1 1 1.15537728367049 Sc:V_S 0.241426934669307 0.23187993987207 down 5970 M306T180 306.278809398357 306.276515710162 306.279549055848 180.077 167.432 184.299 14 14 1515 1061.16885196461 3022.27730669294 1739.16306826943 2911.47000000001 2876.54143415179 1620.50238485897 2183.855 2281.17633333334 2197.29358333333 2709.96923076923 3731.96769230769 1952.37403106689 3281.16780962263 2824.39285714286 3759.77061538461 2221.38 5393.09811538462 5317.2552631579 5525.35714285714 3656.22925676618 1050.16934204102 2278.73199462891 2629.98857142857 1628.5160609654 1169.08199999999 2443.71714285714 107 0 0 FALSE FALSE 0 0 1 0 - - - - - - 17 ent-kaurenol;7β-hydroxy-ent-sandaracopimaradiene;neoabietadienol;3α-hydroxy-ent-cassadiene;isopimaradienol;(-)-9β-pimara-7,15-dien-19-ol;all-trans-13,14-dihydroretinol;9β-stemod-13(17)-en-19-ol;6β-hydroxy-syn-pimaradiene;2α-hydroxy-ent-cassadiene;levopimaradienol;ent-sandaracopimaradien-3β-ol;palustradienol;abieta-7,13-dien-18-ol;taxa-4(20),11-dien-5α-ol;ent-2α-hydroxyisokaurene;ent-11β-hydroxycassa-12,15-diene ENT-KAUR-16-EN-19-OL;CPD-16627;CPD-8709;CPD-16689;CPD-8726;CPD-13921;CPD-7247;CPD-16679;CPD-16670;CPD-16719;CPD-8705;CPD-16610;CPD-8714;CPD-8691;TAXA-42011-DIEN-5A-OL;CPD-13920;CPD-13924 15 Octadecanamide;Kaur-16-en-18-ol;Abietinol;Levopimarinol;Neoabietinol;Taxa-4(20),11(12)-dien-5alpha-ol;(5alpha,17beta)-3-Methyl-androst-2-en-17-ol;17-Methyl-5-alpha-androst-2-en-17-beta-ol;all-trans-13,14-Dihydroretinol;Pachydictyol;Palustradienol;Isopimaradienol;ent-2alpha-Hydroxyisokaurene;9beta-Pimara-7,15-dien-19-ol;ent-11beta-Hydroxycassa-12,15-diene C13846;C11872;C11882;C11883;C11884;C11895;C14906;C15101;C15492;C16858;C18219;C18221;C20146;C20147;C20150
M306T214 5.55712649778581 0.00400468782875315 0.00432900432900433 0.0110731690504823 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.17585672847382 Sc:V_S 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 - -
M306T276 0.181997729478148 0.0114255636323412 0.0411255411255411 0.025547803656416 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.09486627537042 Sc:V_S 0.814242271283241 0.210824075661552 down 5941 M306T276 306.049996449563 306.044514872677 306.057003558795 276.365 273.623 280.238 15 14 17087 27637.0507058824 5283.72857142855 14577.0395555556 7899.17823529413 9015.22285714285 9274.16256410256 8972.10285714287 7280.27175000001 25662.3420715332 51880.791654699 41746.8831337377 5739.06399999998 5980.96418181821 38986.1637573242 9375.02222222223 23334.8565999999 79191.1301422119 8409.95166666668 17389.9405333333 65020.461397171 24500.4774017334 35920.7890377045 9104.85647101151 53018.5283576118 7808.97267659505 14634.6338051244 [467][M+2]2+ 45 1 148 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M306T278_2 0.197930787511909 0.00356526760528398 0.00216450216450216 0.0101077528901191 0.00627572181209666 1 1 1 1.3354049848417 Sc:V_S 0.363695917659105 5.98763487019889e-08 down 5944 M306T278_2 306.080515569833 306.07914663272 306.082993606695 277.6345 272.705 279.336 26 26 17087 22519.0014285714 24150.4694117646 18214.8524210526 48637.546826087 9740.64230769232 15400.8424705882 37822.8742272727 26968.75195 24397.562142857 54198.8160000001 46420.7728571428 16184.8522500001 30598.6302 39789.1071428573 51493.7757894736 21022.7255999999 85710.5234285714 25747.8144 31293.898909091 70505.779909091 31400.3050909091 33672.5698 5398.35271428572 51589.9936 6981.22285714285 13279.9581666667 [468][M+2]2+ 45 10 288 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M306T28 0.0485396925788785 2.07341860002722e-07 0.00216450216450216 1.34457117709001e-05 0.00627572181209666 1 1 1 1.71063786694569 Sc:V_S 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 0.126910242606304 1.01035450520903e-05 0.00216450216450216 0.000150170418005464 0.00627572181209666 1 1 1 1.54478901603648 Sc:V_S 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 - -
M306T42 0.113209724404057 3.32369049790815e-05 0.00216450216450216 0.000343078394942109 0.00627572181209666 1 1 1 1.51451974650767 Sc:V_S 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
M306T491 0.098881346656282 0.00025051972378173 0.00216450216450216 0.00139152108279738 0.00627572181209666 1 1 1 1.4386659071934 Sc:V_S 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
M307T217 5.71317867640366 0.000796990314114271 0.00216450216450216 0.0032378075753426 0.00627572181209666 1 1 1 1.17681329302673 Sc:V_S 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
M307T278 0.138069240990951 0.00340982680389749 0.00216450216450216 0.00977547192328429 0.00627572181209666 1 1 1 1.48411439756121 Sc:V_S 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
M307T324 0.167367362022097 3.4990080097733e-05 0.00216450216450216 0.000355863643346926 0.00627572181209666 1 1 1 1.35642186875439 Sc:V_S 0.183658958277292 0.0653232260905912 down 5979 M307T324 307.008411270435 307.001494869445 307.009731998831 324.2165 323.092 332.076 20 20 8473 7240.28740740741 11965.6346893311 1117.06 19101.3046 15391.3250000001 14583.0017647059 7935.72849999999 7696.60527272727 7645.66000000002 6657.16411764705 8529.95660000002 10376.375 10533.4683 10336.7242 14823.62024 15466.3348125 35467.9957894737 18868.8346875 15622.5187222222 12427.98375 5689.60631818183 7233.11972045898 2190.3391691509 6765.12687174479 2419.3884791324 3523.1674041748 [M+3Na-2H]+ 240.053 [M+H]+ 306.003 93 3 164 TRUE TRUE 1 score{0.9973}adduct{(M-H+2K)+}name{Pro-Asp}labid{n00968} 0 1 1 Pro-Asp - Organic acids and derivatives C20921 - - 0 - - 0 - -
M307T343 114.363741609266 1.27176916908329e-08 0.00216450216450216 2.67003395016291e-06 0.00627572181209666 1 1 1 2.40725138840166 Sc:V_S 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 9.81314121392524 0.000167603456653645 0.00216450216450216 0.00105431452106844 0.00627572181209666 1 1 1 1.42618187031685 Sc:V_S 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 0.197824898238036 5.01662332024284e-06 0.00216450216450216 9.52618139003225e-05 0.00627572181209666 1 1 1 1.30850494460446 Sc:V_S 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 - -
M307T459 0.306805886427904 0.00233899496606488 0.00432900432900433 0.007286582887129 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.01445600881212 Sc:V_S 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
M307T484 0.161124930462374 0.000295328961284437 0.00216450216450216 0.00157898253652621 0.00627572181209666 1 1 1 1.32724189893811 Sc:V_S 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 0.049767594490582 0.000778137641636612 0.00216450216450216 0.00318210930529449 0.00627572181209666 1 1 1 1.99358746380015 Sc:V_S 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 - -
M308T305 0.314124620897522 0.00611976887891095 0.025974025974026 0.0154998110102016 0.0482808890714029 0.888888888888889 0.622916666666668 1 1.00757050422054 Sc:V_S 0.500606157089097 0.237673676723094 down 6022 M308T305 308.057049205486 308.046021456716 308.058656571106 304.9035 295.285 321.599 16 14 8202 7833.60233561198 2215.61999999997 8620.69956521738 9697.55303955078 9177.01735000001 6450.50561523438 9545.77199999997 10124.4186401367 5248.06126666667 11234.7909076397 5954.50352941179 9160.83066666667 15606.853339562 21626.0849999999 28651.6432189941 14017.7242857143 4013.7036 9819.0083211263 14256.5829999999 9959.99291522686 9907.04584209736 2277.15 8684.76166666668 10117.3027826087 11097.2445725661 11867.1975882353 [M+H-2H2O]+ 343.077 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M308T313 0.19517421831958 0.000300363217687189 0.00216450216450216 0.00159573897440049 0.00627572181209666 1 1 1 1.184704401019 Sc:V_S 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
M308T343 73.2602018241179 6.03558570122363e-08 0.00216450216450216 6.98613970664503e-06 0.00627572181209666 1 1 1 2.17668584532947 Sc:V_S 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 - -
M308T407 0.131219816632798 4.11157598332023e-05 0.00216450216450216 0.000398186151860758 0.00627572181209666 1 1 1 1.46004000807345 Sc:V_S 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 - -
M309T143 0.127017482507674 0.0147781281435637 0.025974025974026 0.0313234379275087 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.2339456962137 Sc:V_S 0.294333028654061 0.257748228820775 down 6057 M309T143 309.096077976026 309.093821323447 309.097514152334 143.063 129.356 162.782 33 22 22555 34009.997125 17270.6325714286 22389.0521612903 9868.6448 18191.88 10581.7454545455 87144.9576923077 102982.4712 54936.9742222222 64408.3496052631 53035.46075 80639.4871232877 39490.72825 57800.6191875 131121.9165 68636.2207894736 133767.982258065 97458.501 11623.7756097561 604049.724 4748.78372222222 8825.56714285715 49022.4203927176 34419.487960434 27230.3991241455 27650.0636308943 [M+Na]+ 286.107 [M+H-2H2O]+ 344.117 140 7 145 TRUE FALSE 0 0 1 0 - - - - - - 1 salicin CPD-1142 3 Salicin;Gastrodin;Methylarbutin C01451;C16964;C17599
M309T277 0.179022410260837 2.91969811580307e-06 0.00216450216450216 6.7567985910961e-05 0.00627572181209666 1 1 1 1.16007947779144 Sc:V_S 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
M309T328_2 5.22047502935098 1.1319561429916e-05 0.00216450216450216 0.000163093239867062 0.00627572181209666 1 1 1 1.39321816639538 Sc:V_S 0.0488624920614995 3.90719750279261e-09 up 6044 M309T328_2 308.953322365539 308.952025495976 308.954279744867 328.042 325.002 332.773 25 25 17818 17439.5521764706 11907.6133333333 13091.4025 16556.4679039849 8427.69616666665 18402.66 29866.0226086957 31967.3812777777 31050.22 31942.3883333334 30089.7715 28258.0989473684 32748.7631578947 29534.2482352941 10570.99 5525.34119999999 9593.20341176474 7906.078 4329.621625 6663.91428571428 58527.5710526316 71876.3135555553 54337.0705263157 25734.9587894736 67943.304 59933.8356842104 [481][M]+ [M+H]+ 307.948 189 9 58 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M309T343 26.9468037353784 6.67042876358537e-07 0.00216450216450216 2.64054649742334e-05 0.00627572181209666 1 1 1 1.92438236674018 Sc:V_S 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
M309T408 0.210569412780129 7.23329845196265e-06 0.00216450216450216 0.000119074595587906 0.00627572181209666 1 1 1 1.333900056506 Sc:V_S 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 0.0660576083298207 0.00126362163663369 0.00216450216450216 0.0045571777858596 0.00627572181209666 1 1 1 1.8786908162059 Sc:V_S 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 0.169489947837964 0.00118174230711429 0.00216450216450216 0.00434586934774561 0.00627572181209666 1 1 1 1.36660406417299 Sc:V_S 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 0.0600934882171696 0.000397930762362822 0.00216450216450216 0.00195017589541463 0.00627572181209666 1 1 1 1.64442250921453 Sc:V_S 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 0.167675542573037 0.00637805070861412 0.00216450216450216 0.0160433765898965 0.00627572181209666 1 1 1 1.38589646872758 Sc:V_S 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 - -
M310T249 5.2727050765972 0.00105345647163281 0.00216450216450216 0.003978634030513 0.00627572181209666 1 1 1 1.34567722541293 Sc:V_S 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 14.8373527779565 0.000195695565805689 0.00216450216450216 0.0011777052121633 0.00627572181209666 1 1 1 1.76523361792451 Sc:V_S 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 0.058601012548313 8.56948594932895e-08 0.00216450216450216 7.64600011068436e-06 0.00627572181209666 1 1 1 1.73321723833522 Sc:V_S 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 0.174236020818073 2.75011767617193e-05 0.00216450216450216 0.000299972793092602 0.00627572181209666 1 1 1 1.23219651541212 Sc:V_S 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
M310T343 40.5220387756097 8.86438487474599e-08 0.00216450216450216 7.71989429425101e-06 0.00627572181209666 1 1 1 2.07214856839222 Sc:V_S 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 - -
M310T409 0.10584288505107 5.34052254464965e-08 0.00216450216450216 6.54047120390062e-06 0.00627572181209666 1 1 1 1.59156248937843 Sc:V_S 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 0.0668639511515305 8.13101856392012e-05 0.00216450216450216 0.000634348939986787 0.00627572181209666 1 1 1 1.44996338786509 Sc:V_S 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 0.0887949709864359 0.000793720538063566 0.00216450216450216 0.00323052927917698 0.00627572181209666 1 1 1 1.64806773214463 Sc:V_S 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 0.305881907754267 4.96438198876617e-06 0.00216450216450216 9.47503880550712e-05 0.00627572181209666 1 1 1 1.06067101746263 Sc:V_S 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 - -
M311T39_1 6.54428473280512 0.00177694864729242 0.00432900432900433 0.00591327066125587 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.32565199549426 Sc:V_S 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
M311T408 0.245290715917985 8.27473201725432e-06 0.00216450216450216 0.000130235641669155 0.00627572181209666 1 1 1 1.18507924787984 Sc:V_S 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 0.248418426323111 2.45656410814781e-06 0.00216450216450216 6.02960839655402e-05 0.00627572181209666 1 1 1 1.20440636560571 Sc:V_S 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 - -
M311T473 0.325199973205368 0.0155579672638395 0.0151515151515152 0.0327042769749618 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.11688605550239 Sc:V_S 0.40272834569061 0.0636652613982497 down 6111 M311T473 310.946659141902 310.945850597101 310.948154459527 472.5725 457.627 480.728 18 18 2289 10395.6956410256 2512.03967701305 2326.7188125 9696.48706249999 12799.5042 11349.4864736842 7138.02526666664 7322.44540909092 5910.87875 8227.07869565219 7544.6731304348 2697.94114546342 1870.97296697443 5272.16222222221 2263.91216775645 5024.34054 5307.8961 4937.24547058824 3992.328 3578.0463906993 1837.51413690476 7498.72820454546 1494.55432394276 2967.49747058824 1208.31874999999 591.788396199544 137 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M311T477 15.8165052916758 8.80425276985789e-07 0.00216450216450216 3.10845645090748e-05 0.00627572181209666 1 1 1 1.62339449912851 Sc:V_S 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 - -
M311T51 4.50154444839378 0.000483396412805751 0.00216450216450216 0.00225259279641586 0.00627572181209666 1 1 1 1.23269080668089 Sc:V_S 0.26439936418721 0.193566084112254 up 6123 M311T51 311.108849882692 311.108147610958 311.109881175883 51.416 35.18 59.245 18 17 15727 16654.896 20974.698 4454.82384615385 60376.0876086957 35118.04508 41572.70208 17526.7468409091 25825.5985647131 13373.4568461538 13026.444 14611.5475384615 12784.62305 13077.9644210526 16800.9324324324 8399.85980952381 3597.58090920882 3057.44 3718.1427826087 7644.31206 13026.0849905881 48073.8645019531 58651.881838299 54332.8022548131 40884.7849121094 32946.6490445344 59372.9325803121 169 9 47 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Panfuran C19289
M311T513 0.134127986819092 4.29045273463553e-06 0.00216450216450216 8.5378999296757e-05 0.00627572181209666 1 1 1 1.25586985043734 Sc:V_S 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
M311T518 0.279848387243683 0.0025347662661876 0.00216450216450216 0.00775872090381868 0.00627572181209666 1 1 1 1.11458423224598 Sc:V_S 0.507004884135529 2.46448617188483e-08 down 6133 M311T518 311.166807269981 311.158290716657 311.16817430334 517.91 504.079 530.185 25 22 4101 21395.090075 5933.28685714291 6744.04545454547 21940.0077777778 11557.5152777778 24292.26 2837.26575000001 6924.30433333336 6416.65521052626 6900.3137037037 7420.06673913043 5597.18333333335 3031.96216666666 13081.105625 12437.7256363637 9285.52319999998 8052.61914285711 11003.83982 4768.59774999997 12177.5204999999 5408.76511230469 6103.09464285712 6635.11749484537 3204.44879311009 5695.61992592592 3057.81976318359 151 2 128 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Nafenopin;2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol;7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran C11371;C15054;C15060
M312T203 3.22118037586079 0.00148502670987409 0.00216450216450216 0.00514118345936091 0.00627572181209666 1 1 1 1.08586541434037 Sc:V_S 0.319708533649885 0.273141895301785 up 6157 M312T203 312.128730084391 312.127441398996 312.130372047805 202.779 187.058 212.65 17 14 4101 7125.91628392537 4754.19351751154 9551.99381256104 4032.69138336182 5196.45462799072 4685.7252644506 11576.2262 22796.5613114754 12686.1015217391 17313.8288297872 21970.8392647059 13369.419 18737.7142857143 27462.4069620253 10660.0464294434 1934.1324 6501.03415080479 3347.82757568359 3211.77211107527 4814.94556084995 32151.2963829787 22803.8125 21836.76 28089.2697957357 28538.0338421053 20277.1212352941 [M+K]+ 273.172 40 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M312T250 0.0681098789595334 0.0112320484015982 0.025974025974026 0.0252013727209141 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.29322892638274 Sc:V_S 0.416631118469604 0.200079871478778 down 6144 M312T250 311.824473976414 311.821892147184 311.826037323154 249.955 229.526 262.754 24 17 6835 12940.7763546675 1677.91089308889 16896.0578947368 5613.02300000002 13842.3654827586 923.421111111109 10441.557 23100.0940298507 16791.3801923077 30962.7005393258 35725.298 16899.2105483871 16764.3968 15336.272173913 51209.6478026316 165858.043542857 5426.32194967831 19337.7358245614 17425.0554545454 5361.57159263209 1920.09509999999 3087.18386404855 2933.49 7671.3232421875 1947.61718444824 7201.64425138148 68 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M312T276 0.209194825215797 0.00219399562163461 0.00216450216450216 0.00692850027492833 0.00627572181209666 1 1 1 1.33302594450872 Sc:V_S 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
M312T308_1 0.242269981968808 0.00158214694924446 0.00432900432900433 0.00540107482063505 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.13379619806781 Sc:V_S 0.404727571261802 0.0928187228564976 down 6143 M312T308_1 311.587821834997 311.580747076707 311.58963107016 307.971 305.262 318.939 24 23 8079 16448.0727272727 6671.28639119466 8850.63562500001 6603.84615384615 12050.1590909091 2648.36463636365 27261.9175000001 20550.2437826087 14652.0564705883 16890.507 10418.6105263158 19202.9435294117 18389.0093333334 4264.91928571427 30533.2044444444 38696.8115384615 18179.7470588235 11418.0835714286 29319.4403124999 9744.70315789472 4680.62 6754.43250000001 1888.73 5383.72328404018 2328.64662272135 1612.36000000001 [493][M+1]2+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M312T31 10.2210882168949 1.2919365127059e-07 0.00216450216450216 9.71681554107578e-06 0.00627572181209666 1 1 1 1.59665608698056 Sc:V_S 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 3.26446290981886 0.00719443295306653 0.0151515151515152 0.0176476002981855 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.08822445659138 Sc:V_S 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
M312T476 5.51659476080007 8.3381591338117e-06 0.00216450216450216 0.000130708982581632 0.00627572181209666 1 1 1 1.18909732201396 Sc:V_S 0.596753898544625 1.47354886356268e-08 up 6146 M312T476 312.016544092174 312.009363845829 312.018687304241 476.214 459.994 495.624 19 16 3157 5803.09025374703 3428.0212430087 3495.85592651367 876.398888888886 6077.99067549272 830.52 12082.9681290323 12594.7938181818 10256.653125 11463.3438888889 11221.041 24417.4929850746 32469.0456461539 5200.24781250002 5628.78129511294 4000.93481190999 2810.68105061849 4108.90377807617 3550.70819091797 6086.90789922078 29133.6162033899 26886.77 9883.74285714288 16219.3852051282 6090.83999999998 11080.9216 115 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (7R)-7 aminocephalosporanate CPD-7271 3 Flurochloridone;Quinethazone;Carprofen C11100;C07342;C18364
M312T95 0.129778477398376 0.00113455248813636 0.00216450216450216 0.00421479186394947 0.00627572181209666 1 1 1 1.20908754780513 Sc:V_S 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 - -
M313T149 6.51061051189133 0.000108396470207406 0.00216450216450216 0.000772571426988151 0.00627572181209666 1 1 1 1.4786011860221 Sc:V_S 0.310687085498375 0.234441355505144 up 6196 M313T149 313.142928649269 313.142066236596 313.144284237401 149.2395 126.963 158.523 30 26 44027 94080.6465306123 31685.4213333334 52344.9908333333 51401.1018620689 71977.9595421687 127608.286657895 224567.399431818 356433.069025424 144755.306666667 208054.187885714 195747.80671875 140944.304 179892.291666667 222213.267209302 41246.5262857143 16812.1122758621 42939.3245238095 26106.0891764706 8920.78199999999 38447.154 352858.046086956 310790.216458333 263757.78474 263261.12673913 471457.216643564 296101.130809524 102 20 204 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
M313T156 0.109664253976456 0.0138599655973018 0.0151515151515152 0.0297900576832683 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.25479704836767 Sc:V_S 0.349500561948506 0.113957762532658 down 6182 M313T156 313.030688513994 313.027557965741 313.034757239562 155.7365 143.072 164.216 22 22 7193 11380.6424210526 3553.95 10838.5290909091 8601.12925 14608.9198571429 9812.16529411764 15424.6308285714 16271.3910857143 7913.28627272728 9019.21562068965 10363.9542352941 9084.99190000001 7758.78110526316 17727.5804390244 77431.9360769231 15471.73784 2849.92614285714 5001.44235294118 7536.53055555557 10231.5013888889 1548.82 4282.93801201714 3342.59555053711 7072.01854545455 3206.86343056815 7432.92875850902 [M+K]+ 274.075 117 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M313T172 6.01234778722025 4.25173593804383e-05 0.00216450216450216 0.000408729839931164 0.00627572181209666 1 1 1 1.33421005589531 Sc:V_S 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
M313T187 3.42929085537365 0.00331315724593883 0.00216450216450216 0.0095919206452851 0.00627572181209666 1 1 1 1.09915126422399 Sc:V_S 0.221983004376713 0.0902469916808072 up 6197 M313T187 313.142589352672 313.14118652881 313.143574591392 186.684 178.777 200.209 25 20 20486 58834.7527027027 24564.4501857143 38151.2072405063 20003.070358209 32074.4368642171 43654.2179999999 37603.00372 42189.7629547119 40896.6790909091 35640.087 46100.8539130434 35175.5122500001 32482.7288888889 18849.0442142857 20869.8706878662 15943.892 37717.9318636364 14522.5110778809 5930.322265625 38574.4440441176 61435.0054090909 43661.5535714285 124520.855052631 36762.2115789474 87122.2476190476 87021.4400000001 [M+H-H20]+ 330.148 129 9 236 TRUE FALSE 1 score{0.9147}adduct{(2M+Na)+}name{Isobutyrylglycine}labid{L0206} 0 1 1 Isobutyrylglycine HMDB00730 Organic acids and derivatives - 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 0.307858677290999 0.00140398789513918 0.00216450216450216 0.00493325931953119 0.00627572181209666 1 1 1 1.06688176813381 Sc:V_S 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 0.230645053305425 0.00175554535265552 0.00216450216450216 0.00585364342347448 0.00627572181209666 1 1 1 1.21465822192014 Sc:V_S 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
M313T371 0.20994105820739 0.00282625114634681 0.00216450216450216 0.00845072093784319 0.00627572181209666 1 1 1 1.19865550686621 Sc:V_S 0.357605214582244 4.42084504548471e-08 down 6181 M313T371 313.028534854154 313.023858307793 313.029880539274 371.195 364.818 373.536 14 14 5468 4055.86666666667 4667.44733333335 5133.92504166668 3192.29700000001 2829.86416666667 6342.5739074707 2667.38 1020.94250000001 1488.6366 3178.83542104868 3335.57153320312 3507.39800555889 2403.62090909092 3180.3041804387 8356.23229411764 6317.98815 4155.83142857142 15807.2911764705 2628.53809465681 3245.9233210637 1377.23559999999 1679.19256357046 2774.2757777778 2323.30964878627 876.137357271635 1768.55854034424 [M+K]+ 274.065 3 2 13 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Neburon C11188
M313T380 0.0692835550488537 0.000212330714820759 0.00216450216450216 0.00124259443212925 0.00627572181209666 1 1 1 1.54128341219563 Sc:V_S 0.0696618959885574 0.0631130062422182 down 6185 M313T380 313.089748462418 313.078683558176 313.092241932582 380.119 363.853 395.453 33 26 71411 12739.0633333333 15867.0638666667 7644.92033333335 262444.108421052 136811.596315789 38515.7699999999 64862.7466666667 61256.8175625001 55384.3916666667 62154.8447499999 54297.794736842 51542.277875 59517.0774444446 52597.2000000001 84041.615 40443.3899999999 75085.6110500002 53745.4176470589 234589.464176471 32676.0218749999 6438.43413333332 6668.68135294115 12916.3949444445 6324.30428 11016.3305263158 9155.54565000001 [M+K]+ 274.127 [M+H]+ 312.083 23 12 26 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 N2-Succinyl-L-arginine C03296
M313T383 0.16656723288042 3.22131965245954e-05 0.00216450216450216 0.000336011119202108 0.00627572181209666 1 1 1 1.3246016686944 Sc:V_S 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 11.6094688251825 3.18247704882505e-06 0.00216450216450216 7.09988285826112e-05 0.00627572181209666 1 1 1 1.51668608970502 Sc:V_S 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 0.219656650453175 0.00351710190198744 0.00216450216450216 0.00999771930891354 0.00627572181209666 1 1 1 1.356797968893 Sc:V_S 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 4.92040500143509 0.0036902990247525 0.00432900432900433 0.010377145571398 0.0108613111173931 0.972222222222222 0.846527777777778 1 1.31672961711512 Sc:V_S 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 0.271345789868959 0.000220452842825989 0.00216450216450216 0.00127552365802419 0.00627572181209666 1 1 1 1.06438683713868 Sc:V_S 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 - -
M314T149 4.60334000039666 0.00689945006059155 0.00216450216450216 0.0170791789429456 0.00627572181209666 1 1 1 1.22530124529026 Sc:V_S 0.227175941476979 0.0888074137932381 up 6235 M314T149 314.146180925887 314.145067838917 314.147602457643 149.06 126.703 154.025 21 20 10175 108692.525989429 14203.8175145199 14661.7495150179 19581.4793748122 6614.05499999998 56701.3326666667 39207.93136 43947.3407058824 32752.9974545455 44034.711 37998.0878571429 39314.558 51442.6656590909 62496.1871111111 11224.4952272727 3049.562 8878.19793749999 12674.4423771734 1132.376 22663.5133064516 157135.728278351 92850.9377142856 40431.4329999999 92920.6543404255 47482.4904049144 46359.2067499999 [M+NH4]+ 296.119 67 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T158 0.0781884683064568 1.44241859009146e-06 0.00216450216450216 4.20819082640797e-05 0.00627572181209666 1 1 1 1.79030794137304 Sc:V_S 0.138053384788732 0.0330735413288299 down 6241 M314T158 314.268561472061 314.267470168478 314.269508147762 158.3 144.289 162.672 22 20 6739 4039.72413157895 8756.34442105263 5954.52943223523 15088.089 16045.4145833333 13297.3064 16575.5552777778 14677.842 15776.8222432433 14939.1989333333 14045.4 11084.2577333333 11071.6574186047 12885.265 26735.67805 19925.5372727273 19944.1853 44616.8478717949 30500.1695454545 18952.0802857143 2202.47182992788 4438.70452880859 1783.738 2010.12542724609 4687.55278778076 5233.75143025716 [M+Na]+ 291.285 125 1 119 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T172 3.97846389550199 0.000263710600643122 0.00216450216450216 0.00144352008868257 0.00627572181209666 1 1 1 1.19792371281315 Sc:V_S 0.280623242591838 0.277511480249564 up 6234 M314T172 314.145943028375 314.140225272882 314.146932588578 171.6635 169.578 195.91 20 16 5017 15841.255449378 4462.83683776855 4992.23240064538 5843.52899999999 3989.94882684005 7459.16736000463 14839.3997916667 24197.4455625 15086.654 27406.0043870968 14074.6211666667 16410.1679473684 22820.1728571429 14235.7005 7025.0069325765 4039.21600000001 6840.28159466912 1758.99057142857 3298.47050556384 5644.50093269348 23918.8852924548 25923.2507368421 26458.681875 18879.665 31449.0509047619 27223.0090909091 9 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Eseridine C09176
M314T234 5.46559725991378 0.00589828319252695 0.00865800865800866 0.015049070202808 0.0193705438234458 0.944444444444444 0.75 1 1.15301129149011 Sc:V_S 0.060422961153325 0.0197854021997731 up 6224 M314T234 314.09107416202 314.083646837177 314.092156582066 233.876 231.834 237.761 26 26 217200 130936.186208333 384890.296363636 808407.859199999 86431.7407727271 120081.661071429 69783.9860869565 330024.3335 351289.866333333 339654.273 374121.979363636 355372.691739131 328598.089583333 329487.042857143 361510.407 67774.3794 27066.7927272727 133456.413333333 126674.768181818 29392.6436363636 66431.0723478261 1536705.6432 979999.667499999 113667.8617 319091.256428571 414707.893 417754.359 [497][M]+ 106 23 425 TRUE FALSE 0 0 1 0 - - - - - - 2 γ-L-glutamyl-(S)-allyl-L-cysteine;γ-L-glutamyl-(S)-trans-1-propenyl-L-cysteine CPD-17443;CPD-9317 0 - -
M314T240 0.117197581201742 4.27600869584959e-06 0.00216450216450216 8.53531990443185e-05 0.00627572181209666 1 1 1 1.55683388120361 Sc:V_S 0.107563351571422 0.101865928396126 down 6244 M314T240 314.279673449641 314.27278903431 314.28071946644 239.702 234.124 251.778 18 18 7407 1626.1875 3682.01213243273 11028.9025 9957.39853846156 3936.35393371582 11242.8370588235 6331.72392857141 5638.062125 5655.05330000001 6441.20727272728 5943.396 6476.53325 4959.56142857142 6799.70421052632 11234.273 9007.13410526317 25765.888 11312 8020.90421052632 7417.5 2719.74057724897 1714.06899479457 1882.39288330078 3179.67846679688 1176.90988498264 1572.55844295726 [501][M]+ 124 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T252 0.0701396841351918 0.00986307724895887 0.0151515151515152 0.0227061286892519 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.35652581127942 Sc:V_S 0.45309166571569 0.146366044877025 down 6210 M314T252 313.822659419803 313.82080765383 313.824186184238 251.712 233.934 260.439 17 13 3746 3007.49595718384 393.768086751302 15195.9327413793 2798.72625 1478.16286333869 730.202511058134 1598.6988 2305.81384615385 5731.51868184408 7965.86362068966 6018.7505882353 4631.9587689568 3672.27773333334 5580.484 10812.2357894737 24952.1999999999 718.812927246094 3489.07393333333 6301.5908 1492.16976589627 624.805006239149 232.779128130744 1105.53545454546 1182.49940109253 662.033505088405 1991.21380004883 100 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bromoxynil C04178
M314T302 0.1967858152489 0.000933283581979713 0.00216450216450216 0.00363091167218249 0.00627572181209666 1 1 1 1.21063244927749 Sc:V_S 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 13.7782262866921 0.00124499188869985 0.00216450216450216 0.0045121361391628 0.00627572181209666 1 1 1 1.65486907245245 Sc:V_S 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 20.0468805051476 8.16070008733231e-06 0.00216450216450216 0.000129306402866261 0.00627572181209666 1 1 1 1.75494712946143 Sc:V_S 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 - -
M314T365 0.159110959475697 0.000128195397065691 0.00216450216450216 0.000873537905422244 0.00627572181209666 1 1 1 1.2842003776118 Sc:V_S 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 0.104895108842227 8.2349742043241e-06 0.00216450216450216 0.000129783635013725 0.00627572181209666 1 1 1 1.49605055492159 Sc:V_S 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 0.106103522213595 3.64499336956278e-06 0.00216450216450216 7.76343968223725e-05 0.00627572181209666 1 1 1 1.52099653326057 Sc:V_S 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 6.88646966683115 3.16125378711971e-06 0.00216450216450216 7.09988285826112e-05 0.00627572181209666 1 1 1 1.32942129840204 Sc:V_S 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
M314T43 0.3010833905521 0.0130975865398361 0.00865800865800866 0.0284583856863525 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.1647034461117 Sc:V_S 0.143064403825445 0.0360214534582758 down 6242 M314T43 314.270419578263 314.267357860318 314.277103750938 43.475 29.109 59.234 32 25 6472 17985.843846639 8515.19777777778 9732.48368181818 20800.5617959184 14225.2518064516 16140.3891428571 13546.1183478261 15754.9172272727 18828.1201818182 13857.6833181818 12974.3055555556 16017.9771428571 17572.2695454545 13309.5364210526 27920.7414285714 15232.532 47569.8629411765 29846.3651304348 35702.5846153846 45593.0855238095 9313.44923076923 12687.0104210526 25119.67855 19476.2811304348 1518.96214285714 9195.79522222222 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 7 (+)-vernolate;dimorphecolate;18-oxo-oleate;densipolate;vernoleate;vernolate;9,10-epoxy-12-cis-octadecenoate CPD-14396;CPD-8204;18-OXOOLEATE;CPD-12192;CPDQT-98;CPD-10320;CPD-13636 8 (+)-Prosopinine;(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic;Vernolic;13(S)-HODE;9(S)-HODE;9(10)-EpOME;12(13)-EpOME;18-Oxooleate C10167;C08318;C08368;C14762;C14767;C14825;C14826;C19617
M315T212 13.0610123928523 4.92443617106856e-08 0.00216450216450216 6.34638843896958e-06 0.00627572181209666 1 1 1 1.58201717365928 Sc:V_S 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
M315T234 4.84191387351955 0.00796472238558755 0.0151515151515152 0.0191769897782824 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.09748682838701 Sc:V_S 0.0824441768946131 0.0261609330818906 up 6267 M315T234 315.094211240594 315.092669684672 315.095299078544 233.8145 231.014 236.06 24 24 32987 39514.3323542277 60697.1454545454 121232.094375 16643.1370322581 18432.7 12600.4122 48240.9291428571 53812.0326666667 50310.2070000001 56709.7952727272 56285.0519130434 47509.5291666666 47008.8428571429 52959.3527272727 10830.7186666667 4494.22370833333 20752.0819545455 18749.8057142857 5716.82267252604 14098.6346341463 226162.118 143217.2875 18121.745 47708.5029473684 62289.5 63205.8057272726 [497][M+1]+ 106 1 69 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Trimethylenetetraurea;N6-(L-1,3-Dicarboxypropyl)-L-lysine C06386;C00449
M315T305 0.239698099407818 0.00316052679680519 0.00865800865800866 0.00925073274994231 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.03327695767685 Sc:V_S 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 8.51821081870469 0.000232753013252911 0.00216450216450216 0.0013175142883074 0.00627572181209666 1 1 1 1.51465733284978 Sc:V_S 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 - -
M315T375 3.44986156874568 1.42211360833875e-06 0.00216450216450216 4.17994742330967e-05 0.00627572181209666 1 1 1 1.24382577006513 Sc:V_S 0.105066238316988 0.104974077879446 up 6254 M315T375 314.987250237174 314.985972316092 314.987693783622 374.574 371.505 381.914 26 26 42326 56345.48 43452.3395454545 39015.3556000001 42684.7280869565 56619.845 53497.8225000001 69758.0079310344 68445.1041428571 81228.7446666666 70623.4719999999 82267.5769999997 82508.1299999999 63927.670904762 72503.9792857143 30666.4287272727 26632.6923333333 33329.6908695653 21181.2914285714 19551.1482 39656.3445833334 146890.182 209115.63865 99191.6854090908 137961.491727273 113048.6225 120479.5017 [502][M]+ 3 10 29 TRUE FALSE 0 0 1 0 - - - - - - 4 phenylmercuric chloride;D-mannonate 6-phosphate;D-gluconate 6-phosphate;2-carboxy-D-arabinitol 1-phosphate CPD-14709;CPD-19600;CPD-2961;2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE 2 6-Phospho-D-gluconate;2-Carboxy-D-arabinitol C00345;C04234
M315T382 0.131631126246727 5.03886832052191e-06 0.00216450216450216 9.52618139003225e-05 0.00627572181209666 1 1 1 1.4260438218782 Sc:V_S 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_2 16.0413910711088 1.99469936307773e-07 0.00216450216450216 1.32524449554082e-05 0.00627572181209666 1 1 1 1.54075686492131 Sc:V_S 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 4.23992904987829 5.8606258799683e-05 0.00216450216450216 0.000504786655463643 0.00627572181209666 1 1 1 1.28719308878389 Sc:V_S 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
M315T90 0.0106483870418754 5.72879813490679e-08 0.00216450216450216 6.84798904666446e-06 0.00627572181209666 1 1 1 2.0360967056659 Sc:V_S 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 0.0316794490615147 3.90650875657726e-07 0.00216450216450216 2.0232961872722e-05 0.00627572181209666 1 1 1 2.03435285803546 Sc:V_S 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
M316T162 0.0784076577560335 0.000287644775949361 0.00216450216450216 0.00154492445447083 0.00627572181209666 1 1 1 1.80024845528698 Sc:V_S 0.256120441837192 0.0658722300369322 down 6320 M316T162 316.284153646612 316.282726233531 316.284870112199 161.7285 155.222 179.78 28 26 450446 300087.314000001 513557.686526316 111986.762105263 598002.799263158 392710.451333333 356844.316842105 710314.496052631 621032.412368421 529367.637333332 562281.646421053 552940.86 466472.931333334 333427.512375 300487.498736842 834639.298999999 633459.915166668 537288.96 1363995.4743 1010634.68968421 760233.516 50844.2440000002 13804.7 170386.105263158 44311.1018 102588.416842105 76336.7065517241 [507][M]+ [M+H]+ 315.278 33 15 815 TRUE FALSE 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
M316T232 3.54254705400723 0.00393268192636674 0.00432900432900433 0.0109048446717674 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.02217181280274 Sc:V_S 0.239082890339217 0.237949759241812 up 6308 M316T232 316.136242896269 316.134958270026 316.138210521554 232.47 227.75 236.457 21 20 11792 21304.985 58529.4792475247 26333.3643409091 21717.1261666667 16458.6233333333 46286.9402537313 23519.2218965517 11530.416 16236.7886896552 15868.4265365854 18619.65125 22425.9454418604 12735.93245 16960.3680952381 6066.50439999999 8093.12666666667 16589.9237 6980.88300000001 2273.292 8348.95790000001 87135.3603094693 57543.3219281006 14039.1943321228 30705.5166666667 26086.1340179443 25867.1675562177 [M+Na]+ 293.146 106 5 30 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M316T32 16.7323234457003 9.36030832282053e-05 0.00216450216450216 0.000696819453385992 0.00627572181209666 1 1 1 1.70448346515653 Sc:V_S 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 4.93548962129653 0.00302219512767505 0.00216450216450216 0.00891642361758483 0.00627572181209666 1 1 1 1.06851357787385 Sc:V_S 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
M316T325 3.65906375694413 0.00344872469534119 0.00865800865800866 0.00984721090090025 0.0193705438234458 0.944444444444444 0.75 1 1.0715381500173 Sc:V_S 0.0917057858341456 3.21103077609636e-09 up 6289 M316T325 315.983170573063 315.981827995121 315.984981639301 324.7105 319.192 326.303 14 14 7943 2285.17000325521 1432.1719156901 2776.70919036865 1434.69203016493 1880.02996444702 2465.27353922526 6445.89600000004 6431.94066666668 6694.16999999996 6672.52499999996 6324.7554 5154.04080000001 7197.85338461542 6273.39262500001 1716.54596964518 2801.22705078125 1076.62456597222 1372.41549682617 3555.66135660807 2013.5078125 17743.884 10187.4553846154 8572.85272727272 3816.205 17900.0325 19216.1458333332 149 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Fenitrothion;Sodium C14442;C07695
M316T375 3.94663511849915 4.00255071804396e-05 0.00216450216450216 0.000391497410915497 0.00627572181209666 1 1 1 1.27402230199576 Sc:V_S 0.140537603331002 0.129145237078878 up 6290 M316T375 315.990513450635 315.986891585453 315.992489472959 374.5175 371.505 381.914 22 22 5468 9403.82460021973 4093.77538461536 4892.61230769231 6615.09130434783 9317.77846153846 6759.02183999998 6791.31843750001 7619.34253846153 9694.81440000001 7128.04285714283 8432.3966666667 7984.54076923075 9294.5875 6937.67688888891 4069.43362426758 2163.75507692308 3438.592 1713.30666666666 3522.82163193647 2754.36 17758.5737894738 27244.6625454545 8267.31735432943 16454.6594117647 13656.8977297298 13347.18 [502][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M316T382 0.157901067196307 3.78168886825293e-06 0.00216450216450216 7.95565072187571e-05 0.00627572181209666 1 1 1 1.36784098024601 Sc:V_S 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
M316T414 0.206762694107398 0.00937935856295751 0.0151515151515152 0.021833608464367 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.11577349278371 Sc:V_S 0.386828260222157 0.265954723349122 down 6298 M316T414 316.082801466955 316.080018032942 316.090112132115 413.5185 405.344 424.778 18 16 12986 10376.0723876953 8941.20517289011 26910.5463157894 10814.4142102693 9113.11356393915 9468.21990509033 2425.05553846155 10380.5291612903 7920.33599999998 10914.7439393939 9737.98705882354 7009.27499999999 7874.45449999998 13491.76 24224.5313333333 59947.460526316 8708.79249064128 6151.60512181332 8837.35103759766 9279.71211644223 16923.0541848575 6527.96235294118 4824.85384615382 8426.45 7628.35776923077 4508.5642105263 [504][M+1]+ 55 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2'-hydroxypseudobaptigenin CPD-3629 8 Triadimefon;S-(2-Methylpropanoyl)-dihydrolipoamide;Queuine;Bowdichione;Irilone;2',7-Dihydroxy-4',5'-methylenedioxyisoflavone;Aflatoxin;5-Hydroxypseudobaptigenin C11156;C04424;C01449;C10202;C10467;C16226;C19587;C19727
M316T45 0.0959968692636572 1.52025056296799e-06 0.00216450216450216 4.31729127266056e-05 0.00627572181209666 1 1 1 1.68456275365268 Sc:V_S 0.269264228695547 0.119767390023041 down 6324 M316T45 316.284113643784 316.282997643599 316.292999152877 44.7965 29.644 56.276 28 26 370714 462045.558 368095.773 187492.104444444 656695.312 469295.006772727 545323.263952381 400350.1125 619197.284238095 509874.637 522223.132666667 524525.4 899177.0968 706967.823333333 492509.219842105 978179.060526316 557661.43725 1750458.23425 1698427.38 1018476.81094737 1261190.701 155788.734315789 77170.2741935484 131701.84 145498.601904762 78532.5126315789 155977.29 79 23 469 TRUE FALSE 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
M316T480 7.01690736391954 0.000179954832271426 0.00216450216450216 0.00110713184877821 0.00627572181209666 1 1 1 1.19216017991795 Sc:V_S 0.610382331438226 0.0587123342508991 up 6291 M316T480 316.006176674687 316.003971652642 316.009693252451 479.614 476.958 490.073 17 17 2711 748.681249999997 3439.47048611111 1047.816 8754.68678862473 2387.684 14387.2842610677 9358.91733333333 14259.4112068966 17789.174 13123.9220869565 14763.2738 36453.0790657895 38382.427265625 9045.34870016164 7011.54764109644 2939.5837890625 3186.21538837139 5060.38993399484 4228.07017008463 1971.44938461539 25250.6476808511 23811.273060606 8178.98545454548 18260.8485625 7509.88549999997 26919.52936 [M+H]+ 314.997 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M317T150 7.26783863270524 0.00754045635700282 0.0151515151515152 0.0183357074228091 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.18745881923393 Sc:V_S 0.338478558653613 2.42753076780341e-07 up 6341 M317T150 317.065069144681 317.063944675734 317.065707406234 149.791 125.729 169.405 38 26 136983 649032.217511111 822208.240285714 1306130.81325926 137415.362318841 328778.280634921 679608.548868421 966345.66 523038.160222222 919406.021538461 1061081.21478261 589586.483857143 324148.212352941 777879.812129032 914145.084776316 146675.734012195 28270.9145142857 109027.776838235 84621.9843225807 10192.8154482759 89980.316 893334.484235295 2096399.02465882 543515.150390625 3391929.19410526 191939.264690909 932930.828689655 [510][M]+ 102 23 711 TRUE FALSE 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
M317T160_2 0.0779342609933795 6.35246637121415e-05 0.00216450216450216 0.000536754505675682 0.00627572181209666 1 1 1 1.80885612950659 Sc:V_S 0.248017355656358 0.0617990090214364 down 6371 M317T160_2 317.287654347291 317.28547462844 317.289626901426 159.507 137.234 181.081 43 26 79006 57037.6160000001 103787.035578947 24716.4210526316 122836.8505 82356.3782105262 76424.3242222221 147111.75395 119703.000105263 109872.868111111 108795.443777778 102109.963388889 90791.49375 72087.334 61780.5866666667 207688.643882353 134882.150777778 111962.906666667 267801.952950001 212085.372631579 149166.414375 11827.732 5913.86599999998 36544.41 7582.88199999999 25367.6465263158 13267.6652307692 [507][M+1]+ 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M317T241 4.52132495389303 0.00171961324728352 0.00216450216450216 0.00575996950094368 0.00627572181209666 1 1 1 1.22625112556108 Sc:V_S 0.318196255099873 2.46701498294524e-08 up 6366 M317T241 317.210492019014 317.209743071871 317.211620973575 240.5405 238.833 245.93 14 14 7383 4813.57002639771 5248.68565316036 6516.86604309082 5606.52009950835 4703.985703125 4976.60128079928 15711.2339076923 12040.0822857143 9811.00215789474 14430.94428 12617.7439259259 10511.0223809524 22987.26625 10116.6725454545 5437.32971191406 5488.92581470196 4492.58432139521 3476.51363372803 3607.55726623535 5400.85504150391 27547.2414285715 18761.4204545455 14688.5588888889 68209.5799830509 24920.4958269231 26866.0897297297 [M+3Na-2H]+ 250.254 [M+H]+ 316.206 [M+H-2H2O]+ 352.224 65 0 0 FALSE FALSE 0 0 1 0 - - - - - - 10 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;(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 CPD4KF-3;CPD-13544;CPD1F-138;CPD-9905;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 36 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;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 C06093;C09066;C09163;C09182;C09196;C09706;C09845;C14242;C14615;C14717;C14887;C15126;C15192;C15282;C15287;C16677;C16679;C16680;C18016;C00427;C00584;C00696;C01312;C02198;C04654;C04671;C04853;C05960;C06314;C06315;C06476;C11997;C13807;C13808;C17652;C17656
M317T244 13.1022864134829 6.48684187136669e-05 0.00216450216450216 0.000544366879954734 0.00627572181209666 1 1 1 1.58934446299523 Sc:V_S 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
M317T280 0.139687872732889 0.00104069789719651 0.00216450216450216 0.00395075401270241 0.00627572181209666 1 1 1 1.35392153929439 Sc:V_S 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 0.231051121452355 0.00186282881386685 0.00216450216450216 0.0061142597332866 0.00627572181209666 1 1 1 1.2828786373132 Sc:V_S 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 - -
M317T375 2.93912325825221 1.89466938655555e-05 0.00216450216450216 0.000234480294502459 0.00627572181209666 1 1 1 1.12474667484509 Sc:V_S 0.105060148682201 0.103545937656955 up 6332 M317T375 316.985836634834 316.983688957986 316.98708699863 374.682 371.21 381.914 23 23 6835 11462.9867 5165.12533333331 7662.16015014648 12519.87204 11323.6808695652 11475.4747391304 13790.189 11614.692 14177.6349 15958.2755555555 14054.6272222222 14627.7452631579 12286.5480454545 12969.2708888889 6565.85342647059 9019.74883333333 6651.114 4640.53297119141 3880.04487804878 8910.84155731201 30283.3530000001 38184.6575000001 18149.0771428571 26629.8160909091 23113.5610526316 25837.5340454545 [502][M+2]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Lythidathion;Sodium;Fenthion C19004;C13249;C14420
M317T38 9.7210197925476 2.51948737088481e-05 0.00216450216450216 0.000285097334162586 0.00627572181209666 1 1 1 1.43649715081861 Sc:V_S 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 21.1119892301566 2.99360116722702e-05 0.00216450216450216 0.000319961535664437 0.00627572181209666 1 1 1 1.79802141333584 Sc:V_S 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
M317T47 0.118847341294463 6.27439337067152e-06 0.00216450216450216 0.000109298068868072 0.00627572181209666 1 1 1 1.5986350172022 Sc:V_S 0.264345372222988 0.133473654940825 down 6372 M317T47 317.287534630709 317.286321331007 317.288400377003 46.964 42.138 69.057 37 26 69598 86702.22 69071.479 39232.88 134609.87975 136633.38 104245.498823529 79101.9424736842 128746.092272727 107154.9396 103070.31 105783.3616875 176729.844814815 140641.794117647 94339.9938235294 225021.484444444 111596.0979 354836.824 363546.756461539 216882.946666667 249607.844375 34470.587368421 21449.0379375 32626.7857142857 36652.6234782609 28154.18088 35824.9527297297 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M317T67 0.0886227667225987 1.5834794453879e-07 0.00216450216450216 1.14214526622242e-05 0.00627572181209666 1 1 1 1.56371410136855 Sc:V_S 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 0.0783863737642353 8.89171560662641e-05 0.00216450216450216 0.000673148102943378 0.00627572181209666 1 1 1 1.42499144623603 Sc:V_S 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 6.66304979685743 9.20141972891974e-05 0.00216450216450216 0.000689930432097636 0.00627572181209666 1 1 1 1.26854043413484 Sc:V_S 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 4.54736216865968 0.00755602211517863 0.00216450216450216 0.0183676357415364 0.00627572181209666 1 1 1 1.19097329637149 Sc:V_S 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
M318T339 0.164618306686984 7.90740918821753e-05 0.00216450216450216 0.000625201142070434 0.00627572181209666 1 1 1 1.3627004694093 Sc:V_S 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 8.0808917115519 0.000948174166932831 0.00216450216450216 0.00367425302591605 0.00627572181209666 1 1 1 1.20794978812609 Sc:V_S 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 0.0635920196153295 2.87946481733567e-06 0.00216450216450216 6.6904877188568e-05 0.00627572181209666 1 1 1 1.70815261664105 Sc:V_S 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 3.77964632518118 0.00660769063565986 0.00865800865800866 0.0165079937958889 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.0616718621589 Sc:V_S 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 0.198081554163169 7.58319690268927e-06 0.00216450216450216 0.00012263500135477 0.00627572181209666 1 1 1 1.20326514185706 Sc:V_S 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
M318T44 0.132259598124058 0.0166663424814519 0.00865800865800866 0.0346500775516233 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.19817825633172 Sc:V_S 0.386825898670184 0.249405600835975 down 6382 M318T44 318.036987076361 318.031333332059 318.038883423755 43.562 39.727 46.908 13 13 7518 1879.8 673.215226745605 6671.73043478261 978.406415666853 1013.295 783.476338126443 4041.6079 1547.66185714286 3629.1322962963 4134.401625 4029.07725490196 4953.89272881356 4028.47714285714 1199.79028571429 10657.6875151515 23415.6 2452.20639187357 1987.65513320196 7913.4825 1337.54327982122 577.600055362867 144.570126966997 1405.96203613281 1351.17372512817 433.956705093384 465.617875289917 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M318T440 4.09217444341859 3.61819326165574e-08 0.00216450216450216 5.27553877496869e-06 0.00627572181209666 1 1 1 1.23753712361432 Sc:V_S 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
M318T446 0.168322164811372 0.00299646367007188 0.00865800865800866 0.00885161391181786 0.0193705438234458 0.944444444444444 0.75 1 1.56132657731527 Sc:V_S 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 - -
M318T477_1 10.2008571136125 0.000110689355820395 0.00216450216450216 0.000782546456031502 0.00627572181209666 1 1 1 1.52003237125089 Sc:V_S 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 - -
M319T148 15.6420823655585 2.98623741834426e-05 0.00216450216450216 0.000319464907438339 0.00627572181209666 1 1 1 1.80145228846924 Sc:V_S 0.247298692108215 4.6496162585945e-08 up 6444 M319T148 319.11555492102 319.107308928062 319.119346523831 148.198 134.049 172.661 23 21 8885 81094.7630425815 27766.3347187042 14959.6131034483 31412.92619133 13646.29584 31300.4310760498 38898.1361914893 35664.645 39067.8918722829 24317.7307058824 20339.3284444445 40820.8023529412 30289.5592592592 43419.8216666667 2031.33920000001 13238.3454545454 2129.28 4262.2367 3271.7278 3551.94599999999 78269.1267599999 177879.235322034 105468.178378378 26155.62 69854.256 104500.751333333 [M+Na]+ 296.119 67 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M319T163 0.277609407085429 0.0015671841208818 0.00216450216450216 0.00536697091807234 0.00627572181209666 1 1 1 1.19999967072862 Sc:V_S 0.363440895873044 5.66856292383507e-09 down 6462 M319T163 319.302989476594 319.299103149407 319.304227773484 162.551 142.968 180.44 39 26 29901 47054.6810526316 48975.9594166667 33803.4621578948 43718.2921428573 20854.5535714286 30191.8293333334 70763.9955000001 49440.1451249999 45255.2436363637 43574.7442307691 39670.9305263158 30573.4333333333 28992.378 19108.4515714286 45222.6914999999 47135.5911764706 36488.32 92685.2661864407 50940.8531111111 40431.9453333333 16471.3373076923 5986.45318181818 25140.318 11610.4520909091 24222.0141875 14579.1106363636 [507][M+3]+ 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M319T240 5.24621494666092 0.000214879566231797 0.00216450216450216 0.00125190240841786 0.00627572181209666 1 1 1 1.22121901466583 Sc:V_S 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
M319T321 0.185794308899912 0.00437351449174712 0.00432900432900433 0.0118959021159736 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.35794498214788 Sc:V_S 0.273110915839261 0.251211317940305 down 6432 M319T321 319.079764656336 319.071870839622 319.081737539432 321.4 314.816 328.606 21 19 60834 7795.71200000001 10950.3006666666 10030.4391428571 15224.5222886029 20331.7572021484 12619.2986428571 32204.5080000001 38003.6821999999 62349.9069411765 42950.6017222222 68862.4464347826 63606.8791249998 46460.8142857142 58598.9633333335 114504.395833333 89446.2993499999 162142.041904762 86140.0270000002 22711.7117900848 292646.69 8694.59640000003 20155.8070952381 12937.985004425 123820.950553894 5588.51159667969 26626.7292194366 25 12 375 TRUE FALSE 0 0 1 0 - - - - - - 4 octoketide 4b;octoketide;dehypoxanthine futalosine;N-acetyl-D-galactosamine 6-O-sulfate CPD-11556;CPD-11555;CPD-10484;CPD-12565 9 Brompheniramine;Lecanoric;Demethylsulochrin;Dehypoxanthine;2,3,9,10-Tetrahydroxyberberine;N-Acetylglucosamine;N-Acetyl-D-glucosamine;N-Acetyl-D-galactosamine;N-Acetylgalactosamine C06857;C02868;C15504;C17010;C12331;C03953;C04132;C04255;C16265
M319T353 27.5357662500407 0.000855969197075035 0.00216450216450216 0.00340562769881935 0.00627572181209666 1 1 1 1.70392154307922 Sc:V_S 0.129915883808142 6.56761714321828e-09 up 6451 M319T353 319.150590436002 319.149554141151 319.152478775288 352.888 350.962 357.984 20 20 138792 201559.332539278 136488.80872867 199151.617266203 171133.404900046 186614.433517456 151185.493433634 73666.4289473684 65052.983 71247.6549499999 72089.8894736844 64858.9084210526 62788.4605263159 91708.2089999999 73752.3200000002 7033.89333333332 2940.08000000001 10344.468 5035.70249999998 7170.70959090911 6357.15679999999 129244.22117647 157883.115789473 481133.950555555 26251.404 454459.414058822 396839.43 [521][M]+ [M+H]+ 318.144 49 12 390 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Graphinone C09674
M319T362 0.0242191492457249 2.96990382078088e-05 0.00216450216450216 0.000318440275569021 0.00627572181209666 1 1 1 2.16960175925895 Sc:V_S 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 0.0467903326099933 8.38523755278538e-07 0.00216450216450216 3.03339193563378e-05 0.00627572181209666 1 1 1 1.89559671899742 Sc:V_S 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 - -
M319T417 0.138217871887023 0.000356095274621035 0.00216450216450216 0.0018061312095425 0.00627572181209666 1 1 1 1.2640824891299 Sc:V_S 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 0.0268288666377521 3.31189603716456e-06 0.00216450216450216 7.31916573476386e-05 0.00627572181209666 1 1 1 2.0340075380039 Sc:V_S 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
M319T55 9.50704351703715 0.00340470943770005 0.00216450216450216 0.00977036096144484 0.00627572181209666 1 1 1 1.65539522241474 Sc:V_S 0.607895877814033 1.37536677805851e-08 up 6434 M319T55 319.075474157317 319.070177952491 319.079899299074 54.63 53.11 61.991 15 15 7941 6622.84859615824 36864.346826087 5914.70812082291 34533.8258536585 24453.9325 25971.8458064516 13154.3123733333 7782.56111111111 5733.59733333333 4575.85213333333 4585.1143 18893.1527638155 5390.93363636363 6518.00003571428 14221.7411116398 1081.52488888889 2667.69066666667 24803.865884058 4098.31540789474 14747.8689195041 78827.9277652838 66819.6293416906 79086.8296860004 28524.7178974152 85270.138804528 80152.4221204122 [M+Na]+ 296.086 24 4 161 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T165 0.280948105446148 0.00132867267926028 0.00216450216450216 0.00472796752120554 0.00627572181209666 1 1 1 1.1616311645061 Sc:V_S 0.470075771069901 0.117917194805587 down 6498 M320T165 320.305794642849 320.302968021687 320.308025584114 164.916 159.551 179.78 25 25 4784 6714.57811764707 8610.42884615384 5618.456375 7856.30773333331 4491.23000000001 4984.5784 11421.4778181818 8552.86333333333 5557.07388888891 6781.63860000002 5031.03999999998 3959.83125000001 2996.46400000001 3080.89600000001 5987.9749090909 6541.34066666666 5848.96 13483.7170212766 7358.38879999998 5341.99900000001 2342.20314285714 1323.88999999999 4877.69777777778 1279.405 2644.53816666665 4019.84252929688 [M+CH3COO+2H]+ 259.283 27 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T353 16.9397774276457 0.0158556790007965 0.0649350649350649 0.0332468731964266 0.102861972304171 0.833333333333333 0.5 1 1.32648515534959 Sc:V_S 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
M320T387 0.130909241309622 0.000237659054672001 0.00216450216450216 0.00133948106700801 0.00627572181209666 1 1 1 1.51928528416678 Sc:V_S 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 0.265525738068852 0.00011035651019564 0.00216450216450216 0.0007820014113411 0.00627572181209666 1 1 1 1.11286596558763 Sc:V_S 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 0.184523431937203 5.76635974840335e-08 0.00216450216450216 6.84798904666446e-06 0.00627572181209666 1 1 1 1.32079644371252 Sc:V_S 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 - -
M320T45 0.296419905437855 0.000214481958690962 0.00216450216450216 0.00125082558944923 0.00627572181209666 1 1 1 1.19671949976648 Sc:V_S 0.115287924055637 0.0667094536043993 down 6497 M320T45 320.305621491233 320.302523636964 320.307167934027 44.786 30.768 57.544 29 25 4098 6712.62414285714 9447.81264 7522.968 9773.77 6311.49680952381 11331.0759375 8992.0695 11019.7796842105 9343.95807407408 9851.51521052632 10881.36225 10886.9577142857 12262.3791111111 11506.3851851852 14480.1085714286 9059.3846 22333.033625 17611.3315789474 17586.1964444444 17973.4960869565 10121.7066666667 7709.06170508975 6059.356875 11909.04 4002.00436363636 4484.99555555556 79 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T459 10.0345403481009 0.0105771369212605 0.00216450216450216 0.0240439672821462 0.00627572181209666 1 1 1 1.31299820438008 Sc:V_S 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 9.20824152192201 0.00039247360089284 0.00216450216450216 0.00192986705382565 0.00627572181209666 1 1 1 1.34488450509799 Sc:V_S 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 - -
M321T121_1 19.3326528508281 0.0126938140028539 0.025974025974026 0.027848697748004 0.0482808890714029 0.888888888888889 0.638888888888889 1 1.39265739742891 Sc:V_S 0.863380905082148 2.66439850498803e-08 up 6510 M321T121_1 321.085276720283 321.077919077399 321.086174744151 120.842 104.162 132.818 17 16 62100 86565.8516129032 30429.989076923 29840.292 72869.32125 67570.2400000001 122261.644666667 145057.914 63644.0603076923 36911.6176829268 19062.6072758621 13110.39 29758.7131071429 29973.3903225806 124145.363667806 1490.78525 4242.66483333333 10767.669 7051.78656641642 6838.60524302515 10437.0224869672 604849.333116274 329057.248707491 18147.1597821372 21390.2820970444 427446.788165753 285731.927981254 [M+CH3COO+2H]+ 260.057 139 9 252 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M321T314 14.8970390812837 0.00165138815561895 0.00432900432900433 0.00558554963912887 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.5203449597858 Sc:V_S 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 - -
M321T346 0.165039602428464 4.97093608047812e-05 0.00216450216450216 0.000449385981904073 0.00627572181209666 1 1 1 1.36999573127013 Sc:V_S 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
M321T408_1 0.25818871684128 0.000374435315713134 0.00216450216450216 0.00186377477004205 0.00627572181209666 1 1 1 1.19395603468643 Sc:V_S 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
M321T464 4.52718960157428 5.22329538468324e-05 0.00216450216450216 0.000465229423013037 0.00627572181209666 1 1 1 1.05354956331114 Sc:V_S 0.475050819240791 0.155382005100291 up 6527 M321T464 321.164862386488 321.16232507914 321.175964902131 464.0875 440.204 467.336 30 26 4503 18241.3138260869 20758.2678214286 25015.3072 10613.7134117647 10668.323368421 1466.964 37959.769974359 29162.1275555556 26636.2926818181 48505.2715588235 33382.9963636364 72127.7581926605 66202.5668067227 16495.55 11026.1272222223 20068.3864761905 12082.4713043478 10697.9921052631 6171.62981818182 12988.864 36186.9893437501 32077.5161875 28812.2675333333 32539.5816666667 36125.7669 32629.0181818182 [M+3Na-2H]+ 254.215 127 1 51 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M322T278 0.288418050578502 0.013286445563175 0.00216450216450216 0.0288208008277212 0.00627572181209666 1 1 1 1.21052745939518 Sc:V_S 0.688123615297345 0.100400111172797 down 6545 M322T278 322.054159219084 322.05144194553 322.055739251602 277.697 272.084 291.105 24 23 31165 13802.7057142857 19305.6384 12858.0219726562 41383.8243000001 10044.9533547794 10785.5090526316 11282.46425 30014.3060499999 40701.6468 94211.7015000001 86800.5026 31597.9989473684 36528.1576666668 116506.31425 45743.7511111111 30334.4047619048 58804.4905789473 34607.5124347826 32618.9254285714 52798.8037499999 17144.037 60803.1545500002 11335.4142857143 100848.96 5707.4685 26548.61 [529][M]+ [M+2Na-H]+ 277.084 45 9 112 TRUE FALSE 0 0 1 0 - - - - - - 3 guanosine;9-β-D-arabinofuranosylguanine;8-oxo-deoxyguanosine GUANOSINE;CPD-15142;CPD-12381 2 Guanosine;Isoguanosine C00387;C08432
M322T319 7.19413342135531 0.00487207290276146 0.00865800865800866 0.0129515693510929 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.30987763230372 Sc:V_S 0.252019679710371 0.234961989817815 up 6552 M322T319 322.117840019377 322.108299808408 322.120014310542 318.556 295.112 321.485 22 19 38548 17152.7162122225 15296.2012261285 16096.5689765082 2267.73500000001 17653.755484687 14801.344492059 19341.1944999999 24009.2657368421 22247.8066111111 19623.2830588236 34254.9330769231 21636.12 20144.0789473684 31807.56375 18199.4362386068 21251.1008252596 11337.8076666667 4498.49244444444 3672.576 3283.67 19727.89 34220.3896551724 256899.325136364 91268.65 101454.067222222 137140.38 [M+K]+ 283.147 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M322T398_2 44.7253257665003 3.9715026011753e-07 0.00216450216450216 2.03176075255396e-05 0.00627572181209666 1 1 1 1.89512415753109 Sc:V_S 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 0.226793805269609 8.38584530201596e-05 0.00216450216450216 0.000646931648397649 0.00627572181209666 1 1 1 1.23914103102832 Sc:V_S 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 0.133188563343238 0.0033871654431979 0.00216450216450216 0.00973665137302635 0.00627572181209666 1 1 1 1.50114647233623 Sc:V_S 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 46.9196213545761 9.22700552294403e-06 0.00216450216450216 0.000141068795751954 0.00627572181209666 1 1 1 2.00418020471832 Sc:V_S 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 - -
M322T48 0.0335578385529666 0.0224846852462186 0.0151515151515152 0.0443469962153652 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.36374115844293 Sc:V_S 0.254374295399399 5.64504777115736e-09 down 6539 M322T48 321.946512977572 321.944346890247 321.949075293482 47.9035 44.023 60.109 18 15 13618 4169.93789473684 924.52248149448 6859.25882352941 990.867652089972 1628.06709677419 629.791793421695 5055.8516875 7229.7852 7977.61125 8719.98545454545 8811.2380952381 9869.54 12289.4555555556 7626.04956756757 14882.9498275862 108389.305833333 591.780800000001 1940.25747898647 9575.98278947368 2165.03432485792 343.169340836374 0 3224.68966166178 580.317630132039 616.542705736662 353.267482757568 89 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cisplatin CPD0-1392 2 Cisplatin;Dichlorphenamide C06911;C07459
M323T212 19.8530354887488 0.000360764338716279 0.00216450216450216 0.00181960803530128 0.00627572181209666 1 1 1 1.59268254536996 Sc:V_S 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
M323T250 0.114161961450756 0.0205310639122505 0.025974025974026 0.0410795980967205 0.0482808890714029 0.888888888888889 0.638888888888889 1 1.13990827094131 Sc:V_S 0.214111199488187 3.71907624071638e-09 down 6567 M323T250 322.846541194624 322.845080834085 322.847685206592 249.828 228.263 259.172 31 26 31756 74608.6451447368 10793.113173913 136389.202155556 71661.7445277777 47879.9186315789 16083.4915428572 78242.4507246377 102554.794519481 128475.73105618 143452.540011236 145123.712311688 122822.87 153231.9859 144047.377614583 258741.214578947 764328.389493151 28625.1014242424 65862.1877692309 117925.662 33926.5964133333 24848.6981818182 13153.999 49879.8419807692 72592.1825846154 18402.4708571429 53480.8968305084 68 1 71 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M323T278 0.283007386495793 0.0027858498139691 0.00216450216450216 0.00835541741398846 0.00627572181209666 1 1 1 1.21055714986286 Sc:V_S 0.431602199211412 0.158333970912286 down 6576 M323T278 323.056230187142 323.050581757021 323.058192698105 278.299 276.382 281.371 13 13 5468 23709.387483871 5897.07733333336 14585.1563 9519.62319047621 13591.8008512609 12670.6287069882 10688.4852631579 13333.972218233 8840.90411111111 10324.85 16659.1541818182 8988.58843351665 10430.0933263442 24532.1387368421 13016.3613173541 9631.79270426432 12678.9444736842 14396.6638865751 7642.75515208525 13418.1472727272 9500.64745585124 8788.89233333339 4531.71673318614 16004.346 4267.24270907315 4086.73200000001 [529][M+1]+ 45 3 316 TRUE TRUE 1 score{0.9966}adduct{(M+H)+}name{Deoxythymidine 5'-phosphate (dTMP)}labid{L0056} 0 1 1 Deoxythymidine 5'-phosphate (dTMP) HMDB01227 Nucleosides, nucleotides, and analogues C00364 365-07-1 9700 0 - - 3 Temazepam;3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole;Psilocybin C07125;C11566;C07576
M323T297 0.319190065200117 0.00136493475360519 0.00216450216450216 0.0048263271874094 0.00627572181209666 1 1 1 1.12863102806425 Sc:V_S 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 6.62655217329475 1.35732670421277e-05 0.00216450216450216 0.000184035973557116 0.00627572181209666 1 1 1 1.52761273478637 Sc:V_S 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
M323T38_1 2.66392346333494 0.000670322417321286 0.00216450216450216 0.00286164875106985 0.00627572181209666 1 1 1 1.01979022625009 Sc:V_S 0.361192701998522 6.97463631268676e-09 up 6599 M323T38_1 323.200769173208 323.196279577164 323.208627911136 37.522 31.494 43.209 26 25 3696 3406.048 3098.24 1992.405 3719.80705555555 3140.788 4328.097046875 7827.10296875 5639.75538461538 4186.63085714286 4454.22479069767 4910.03415492958 7678.32335714286 10841.924051945 4880.0852972973 2454.925 2757.6 3471.2475 4660.491 5620.04166666667 2854.3425 12720.8622 13527.2737894737 11927.0689130435 7347.97846153846 10215.7768421053 12843.2056923077 [M+NH4]+ 305.165 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 6 Cetraxate;(6S)-Hydroxyhyoscyamine;Porritoxin;Lunacridine;Anisodamine;Convolamine C01564;C03325;C10613;C10710;C10842;C10854
M323T398 10.2591637185847 2.453140250269e-05 0.00216450216450216 0.000279472576767564 0.00627572181209666 1 1 1 1.45019439839083 Sc:V_S 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 3.96595638811346 9.06462839502964e-06 0.00216450216450216 0.000139493240890528 0.00627572181209666 1 1 1 1.17958920248298 Sc:V_S 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 0.0488678668359231 2.12573548446223e-06 0.00216450216450216 5.43968421621563e-05 0.00627572181209666 1 1 1 1.80430466287631 Sc:V_S 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 - -
M323T422 0.258981919456698 0.000150233587759989 0.00216450216450216 0.000974239542909096 0.00627572181209666 1 1 1 1.22276150035028 Sc:V_S 0.342471176381072 3.17387778845482e-08 down 6583 M323T422 323.105348060044 323.10368449276 323.108307571503 422.305 421.67 422.983 19 19 5468 17139.7992857142 18646.6126956522 25189.554 24694.7598888888 23746.1612307692 36474.7557164179 19599.049826087 34904.2148275862 21790.4222083333 15614.08 16428.87168 16740.0556756757 13019.0235 15655.8026086957 44472.135016129 25886.3118372093 61369.8047999999 24232.5357142857 16901.0867399993 26159.74 11259.8521270752 14610.4498901367 9914.1362317956 12136.2722830937 10265.8540888247 11354.858001709 81 8 61 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 6 Allogibberic;16-Ketoestrone;alpha,alpha'-Diethyl-3,4,4'-stilbenetriol;(+)-Larreatricin;Atherospermidine;Sertraline C09061;C14441;C14740;C20430;C09347;C07246
M323T458 0.171584698931341 3.51804375759776e-05 0.00216450216450216 0.000357181696529162 0.00627572181209666 1 1 1 1.4707399310025 Sc:V_S 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_1 100.286829871621 9.49494818483626e-05 0.00216450216450216 0.000704303506682145 0.00627572181209666 1 1 1 2.28094208641263 Sc:V_S 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 42.2153937745621 3.42668782521966e-08 0.00216450216450216 5.09969224824147e-06 0.00627572181209666 1 1 1 1.98372487637645 Sc:V_S 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 - -
M324T144 3.7431247198137 4.24289202158186e-06 0.00216450216450216 8.52712504234836e-05 0.00627572181209666 1 1 1 1.2391899520132 Sc:V_S 0.302662559358142 0.170084451903497 up 6636 M324T144 324.132157098299 324.13136570106 324.134301640225 143.512 134.353 151.792 19 19 3076 14033.08 9255.13644444444 7664.23203333333 14345.9526666667 12511.2529090909 13944.6137297297 14722.3707317073 17944.8014643052 11031.0895 22695.8007272727 24757.6413571429 26289.0113392857 21770.4963809524 12874.6683478261 9180.85096642279 9198.55559853947 8634.79606516768 4386.22285714286 5977.68161492599 10412.8906075614 45966.8795744681 33091.5506976744 27246.5441111111 20552.0345924779 26060.1890909091 24489.5885 22 1 34 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 5 Bialaphos;Febrifugine;Isofebrifugine;Leu-Gly-Pro;Glutathione C06457;C10677;C10698;C01833;C19689
M324T27 0.185459730518656 0.0139914118739395 0.00865800865800866 0.0300064103564467 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.45984224253362 Sc:V_S 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 0.163307025040738 0.00169033519312674 0.00216450216450216 0.00568457404622171 0.00627572181209666 1 1 1 1.36799084890787 Sc:V_S 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 - -
M324T306 0.196518342584492 0.00465600101814163 0.00865800865800866 0.0124743046837296 0.0193705438234458 0.944444444444444 0.75 1 1.17631114551141 Sc:V_S 0.503281070606106 0.1184895555358 down 6616 M324T306 324.034681961171 324.032395050416 324.036833601514 306.495 293.469 310.275 34 22 33543 39263.6821052632 19822.99375 25700.6605263158 35968.5276885246 31579.8677999999 16014.4814838709 108628.291333333 115766.708631579 97959.2749999999 41111.8792941176 43820.6431090909 88306.3214782607 83084.7315789473 9623.18166666667 115148.049 147114.5235 66043.9021052631 42631.55 162275.77826087 23334.9514285714 16398.2492947049 5820.12923684211 6209.74514411478 6785.96874999999 3166.5496351454 8796.60726446854 [M+CH3COO+2H]+ 263.008 35 3 321 TRUE FALSE 1 score{0.9019}adduct{M+}name{Uridine 5'-monophosphate (UMP)}labid{L0038} 0 1 1 Uridine 5'-monophosphate (UMP) HMDB00288 Nucleosides, nucleotides, and analogues C00105 58-97-9 6030 0 - - 0 - -
M324T332 3.08400776335046 4.63564740798762e-05 0.00216450216450216 0.000431522617384881 0.00627572181209666 1 1 1 1.01612047202607 Sc:V_S 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 - -
M324T358_2 4.2114360632281 2.9232061069749e-05 0.00216450216450216 0.000314594910870781 0.00627572181209666 1 1 1 1.3409678629462 Sc:V_S 0.0662558867386706 0.0584974375811231 up 6622 M324T358_2 324.07657537231 324.075061997036 324.077752870528 357.7425 336.668 361.424 28 26 12551 17289.7475454545 14732.8033333333 16652.728 11353.56308 11862.0985 13107.7665 25062.06408 25432.1339999999 26320.8848 24068.175 28117.917 27943.0108695652 25685.7526315789 26877.80395 12466.4887083333 11252.6905263158 12773.28 5959.59729729729 4474.23815789475 9693.79791666666 55169.8795454544 60293.4515238095 46728.2654999999 44705.7455 65454.8550416665 65911.0400000002 [532][M+1]+ 12 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M324T41_2 3.4777349929347 0.00719809271103659 0.00432900432900433 0.0176514631168192 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.1421908903597 Sc:V_S 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 0.0719501522864141 3.82043912863411e-06 0.00216450216450216 8.02087550631273e-05 0.00627572181209666 1 1 1 1.69213315855375 Sc:V_S 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 - -
M324T425 3.36102913572841 1.04568902722925e-05 0.00216450216450216 0.00015348521714275 0.00627572181209666 1 1 1 1.2076340278321 Sc:V_S 0.132585698222855 0.0112058665316748 up 6626 M324T425 324.095059155932 324.09239445568 324.097450415295 425.2065 422.175 437.139 26 25 15037 13672.2222222222 10204.6153846154 8722.82635714285 13918.9307142857 14049.2652631579 13329.54 22956.4143636364 19031.4561666667 17501.9835789473 20146.7833333334 18404.9568888889 16267.3294736842 16635.920076923 13964.5125 8091.16381818183 6835.38964285716 9068.15999999999 9115.65849999998 4986.2384 11235.1841697693 32056.9444210526 58647.6737368421 25590.8337222222 42086.4792380952 28528.0701176472 31932.1729999999 [M+K]+ 285.132 20 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Leucomethylene;HC C05721;C19429
M324T426 36.5135994433166 5.72542007251024e-06 0.00216450216450216 0.000103760234988809 0.00627572181209666 1 1 1 2.00594914819352 Sc:V_S 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 0.0975159124931712 9.26527379403159e-05 0.00216450216450216 0.00069251000633458 0.00627572181209666 1 1 1 1.67070933439077 Sc:V_S 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 9.52878196143375 1.06359353355828e-06 0.00216450216450216 3.41657627706139e-05 0.00627572181209666 1 1 1 1.43977844134129 Sc:V_S 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 74.476826408185 1.78903368497102e-06 0.00216450216450216 4.87481500885621e-05 0.00627572181209666 1 1 1 2.04496887471653 Sc:V_S 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 4.23654463751433 4.63988123498447e-07 0.00216450216450216 2.1770045629519e-05 0.00627572181209666 1 1 1 1.31357247300129 Sc:V_S 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
M324T519 0.202032768486243 8.84543413923386e-05 0.00216450216450216 0.00067158288439694 0.00627572181209666 1 1 1 1.36259543203881 Sc:V_S 0.138105154715183 2.97081357805524e-08 down 6645 M324T519 324.202820697303 324.201721697452 324.211627663083 519.357 513.23 530.053 25 24 16404 50886.4083461538 32412.0200000001 70735.050736842 25817.2094800001 53904.9661463413 43101.0364444445 36823.1418 36352.82203125 35189.75275 33315.1911724137 38370.1630909091 42561.6367567568 37591.21408 48077.9335409835 65443.1883243245 41298.7166521738 43056.5890000002 122237.618344828 46963.2239999999 61731.88952381 33462.3334444444 16830.4886527683 22326.3570740741 22423.5341707317 14432.1754455566 11007.8848148148 [537][M]+ 91 17 404 FALSE FALSE 0 0 1 0 - - - - - - 2 L-nicotianamine;(6S)-hydroxyhyoscyamine CPD-463;CPD-2202 2 Bz-Arg-OEt;Feruloylagmatine C01670;C18325
M325T216 12.6442160790397 0.000194046523560956 0.00216450216450216 0.00117217988745499 0.00627572181209666 1 1 1 1.48617832420881 Sc:V_S 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
M325T256 0.13714085348922 0.0176113891477621 0.025974025974026 0.0362876099211775 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.07727483870959 Sc:V_S 0.296872706900372 0.0931145785881361 down 6655 M325T256 324.844766634343 324.843447667157 324.845887439598 255.573 246.972 262.485 31 25 33518 97641.5924605263 11348.7876470588 118859.95 31272.731 57322.747368421 16310.1923076923 66581.6358750001 134697.1521875 131112.489142857 191723.684445652 193870.327708861 163549.491272727 195204.192836956 188518.295322581 341006.499244444 282873.81547619 27436.0125 63737.3572272727 115813.970742857 18538.83825 26152.854 8545.5976666667 37399.2172727273 38535.0751905441 22042.1123529412 50833.1936842105 52 1 78 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M325T276 0.0629662459004441 0.000229995536696445 0.00216450216450216 0.00130757133701166 0.00627572181209666 1 1 1 1.69729698905642 Sc:V_S 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 - -
M325T358_2 3.67562121991013 8.00729964474184e-07 0.00216450216450216 2.94193193510093e-05 0.00627572181209666 1 1 1 1.25220664090821 Sc:V_S 0.0399614695103927 1.72176644948639e-09 up 6669 M325T358_2 325.071955324654 325.070342047261 325.074129692041 357.713 354.841 359.854 25 25 9361 14792.6447083333 13511.9276 17283.34172 9424.65166666664 11606.859173913 12959.89625 20383.0509230769 20730.9443181818 20180.6528571429 20858.3427272727 21547.6752173913 22166.107826087 21085.05 20502.768 10108.7773043478 11682.7806896552 10033.632 8239.87875000001 7071.09607315063 8378.73818181819 41865.168181818 43842.4247619047 55691.7250384615 35187.6514736842 52256.7700416666 50420.3912380954 [532][M+2]+ 12 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sterigmatocystin C00961
M325T373 14.45262151605 1.7669792430197e-05 0.00216450216450216 0.000223380375915942 0.00627572181209666 1 1 1 1.5815878859957 Sc:V_S 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
M325T40 6.18306610933412 0.00121076011059424 0.00216450216450216 0.00442490103209714 0.00627572181209666 1 1 1 1.37428533803998 Sc:V_S 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 7.70317452534402 0.000340515459079881 0.00216450216450216 0.00174181664037983 0.00627572181209666 1 1 1 1.41934680467319 Sc:V_S 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 4.858777795209 0.00203719198209637 0.00216450216450216 0.00654943017049685 0.00627572181209666 1 1 1 1.03242711767537 Sc:V_S 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 6.15929556840184 0.0029351051671424 0.00432900432900433 0.00870096607415362 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.22165158365888 Sc:V_S 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 0.167227343085951 5.5364534368102e-05 0.00216450216450216 0.000484403450178949 0.00627572181209666 1 1 1 1.4709053426929 Sc:V_S 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 6.10863015583872 0.000465000119222828 0.00216450216450216 0.00218942987653296 0.00627572181209666 1 1 1 1.26127710544659 Sc:V_S 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 0.143268162429862 0.000208104056984649 0.00216450216450216 0.0012245642632475 0.00627572181209666 1 1 1 1.50081347737302 Sc:V_S 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 5.08198636194743 3.15891569574279e-05 0.00216450216450216 0.000331305725556181 0.00627572181209666 1 1 1 1.13228304709804 Sc:V_S 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 21.5722176712793 7.87982161708986e-07 0.00216450216450216 2.90977857384465e-05 0.00627572181209666 1 1 1 1.85526450836023 Sc:V_S 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 0.129878952134062 8.07634204217484e-05 0.00216450216450216 0.000632601954629245 0.00627572181209666 1 1 1 1.21875549845739 Sc:V_S 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 - -
M326T373 6.59378942347799 8.50187495216715e-05 0.00216450216450216 0.000652884022290197 0.00627572181209666 1 1 1 1.32318051277348 Sc:V_S 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
M326T481 4.64765833730735 0.000827210127448028 0.00216450216450216 0.00332837421916717 0.00627572181209666 1 1 1 1.10929544099555 Sc:V_S 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 0.301887868917942 0.000112048329196863 0.00216450216450216 0.00079025327316588 0.00627572181209666 1 1 1 1.17006994699824 Sc:V_S 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
M327T250 0.0853338238238186 0.0161027364185772 0.0151515151515152 0.033682617357587 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.2848902335757 Sc:V_S 0.234263905109323 2.62766149854923e-08 down 6727 M327T250 326.843181870348 326.839244490849 326.84483893873 250.2005 230.508 263.529 36 25 20179 19049.5034736842 9441.27163636363 58977.7636363636 46658.7003888889 11219.6371428572 7198.93891304347 52646.7692592593 61899.3978461538 59105.5689473684 90923.8174886364 94126.1039142857 73091.0588701299 91009.2755476191 90216.81 148202.064402439 482638.556074766 25186.5930369984 58254.8847567568 71954.3342222223 8545.81199999999 2596.33714285714 7133.99125000001 30053.5958333334 37018.157625 12809.72 19011.2766666667 [M+NH4]+ 308.814 68 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M327T28 0.237299119567237 6.03205668137655e-07 0.00216450216450216 2.52610504403706e-05 0.00627572181209666 1 1 1 1.20402384010063 Sc:V_S 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 0.16345215079631 0.00023224105937655 0.00216450216450216 0.00131524958337673 0.00627572181209666 1 1 1 1.33626645575804 Sc:V_S 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 3.35053098938299 0.000308204241376942 0.00216450216450216 0.0016292973317755 0.00627572181209666 1 1 1 1.06706066532222 Sc:V_S 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 116.657484619603 9.38925676193411e-07 0.00216450216450216 3.18125336455503e-05 0.00627572181209666 1 1 1 2.15452564995938 Sc:V_S 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 - -
M328T31 3.52542591784624 0.000357348294895907 0.00216450216450216 0.00181014386173683 0.00627572181209666 1 1 1 1.08355436037419 Sc:V_S 0.21599521118911 0.19592856058927 up 6776 M328T31 328.091550486425 328.08911125678 328.094212968203 31.122 29.441 49.67 15 14 4434 9777.38265609741 2022.76669093541 2060.20813010721 3145.71453831991 2479.82588577271 3890.85633087158 4375.19461538462 3942.584 4084.77435 3088.49175 6107.43 4559.24892857143 4818.80526315789 5467.23480952381 3748.16024949816 3254.29090929031 2671.48924875259 4068.4555939436 2379.6239818573 1960.79204845428 8310.43691666666 14820.1563 26844.554 12687.1158823529 14385.6393333333 20229.8773333333 [M+Na]+ 305.111 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M328T39_1 7.0217623083626 0.000437297992663765 0.00216450216450216 0.00209240174918437 0.00627572181209666 1 1 1 1.51823520284642 Sc:V_S 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 20.1555489534077 4.92122288696051e-05 0.00216450216450216 0.000448442663539588 0.00627572181209666 1 1 1 1.61391215268926 Sc:V_S 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
M329T139 0.115706899755934 0.00512797060098568 0.0151515151515152 0.0134454840222544 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.00855524921844 Sc:V_S 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 7.9783895744286 0.00480974037561101 0.00216450216450216 0.0127994833852555 0.00627572181209666 1 1 1 1.28779753673651 Sc:V_S 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 0.126821380012458 0.00130363933615169 0.00216450216450216 0.0046557982002234 0.00627572181209666 1 1 1 1.41855127890324 Sc:V_S 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
M329T388 0.32385429065518 0.00197671463239835 0.00865800865800866 0.00639874282299214 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.08208172945194 Sc:V_S 0.225796300723071 0.218939325950133 down 6798 M329T388 329.023027675958 329.020016172347 329.024790001391 387.538 386.201 398.227 21 18 2592 3638.021 3779.48842857142 4787.18066666666 3408.87353515625 2849.80626666667 2339.701 3275.831 2582.45828571429 2206.87599999999 3368.80923076923 2270.25830769232 4269.496 2930.20811878551 2929.87125 8743.34416666666 10252.6117647059 3590.57500000002 4556.93773333334 4507.37246153846 3905.34846153845 6123.02333333334 1574.26850197532 1403.78674038974 3823.02117919922 2374.37145996094 2024.27775065104 [M+Na]+ 306.034 73 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Carboxy-4'-sulfoazobenzene C06673
M329T39 6.41171040958351 0.000926238757929885 0.00432900432900433 0.00361067277088251 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.27166580490431 Sc:V_S 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 5.43986221832917 0.00252319752197613 0.00216450216450216 0.00773337676378347 0.00627572181209666 1 1 1 1.3640561400613 Sc:V_S 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 - -
M329T437 0.188368909349376 0.0100080925139043 0.0151515151515152 0.0229769856836503 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.15082912674046 Sc:V_S 0.277088371464301 6.89564952605733e-09 down 6800 M329T437 329.040381889977 329.032397414806 329.04246828447 436.6465 434.104 438.177 14 14 2734 1723.30399867467 645.246963500977 2361.90299999997 2264.27410452706 3764.09090909091 668.160481770833 3138.57657142857 3496.899 3170.17857142856 3278.045 3482.97113043479 3466.20368448893 1032.88160000001 3597.06666666671 3126.16615384617 8663.60999999999 1748.8372 982.716796875 3193.23857142856 1671.6342857143 685.014392089844 898.423187255859 1364.65521240234 502.700103759766 539.327392578125 459.011489868164 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 (+)-catechin;luteoforol;p-coumaroyltriacetate;(2R,3S,4S)-leucopelargonidin;(-)-epicatechin CPD-1961;CPD-11941;CPD-6954;LEUCOPELARGONIDIN-CMPD;CPD-7630 19 Fluorodifen;Phenyl;4-(beta-D-Ribofuranosyl)phenol;Kinobscurinone;cis-3,4-Leucopelargonidin;Luteoforol;(+)-Catechin;alpha-Cotonefuran;2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran;Ptaeroglycol;Mikanolide;(-)-Epicatechin;(+)-Epicatechin;Fisetinidol-4beta-ol;Isoplumericin;Plumericin;(-)-Catechin;Catechin;Flurochloridone C11064;C20726;C21107;C12391;C03648;C05907;C06562;C08739;C08742;C09030;C09511;C09727;C09728;C09736;C09787;C09796;C14079;C17590;C11100
M329T532 0.328385088549636 0.0132667895966753 0.00865800865800866 0.0287887865057421 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.20476760940496 Sc:V_S 0.408534080032779 3.49766050291644e-08 down 6820 M329T532 329.217301573621 329.2147671437 329.218892604976 531.6475 527.977 539.37 30 26 6835 13138.8531428572 15793.9678750001 8952.15537500016 18805.0471111109 11294.9105263158 9845.22967999997 10711.512 8798.57100000001 9951.55893749998 18693.8757017544 20170.2312142857 8951.29838461547 7536.59742857144 10033.3015 7960.39583333332 12617.0427586207 18183.4379 17311.8581830986 12426.8445079365 19568.1493333334 15604.213054054 17642.9795901639 1665.1217647059 4809.43023255816 1962.11925000001 4033.03148387097 [M+CH3CN+Na]+ 265.201 [M+CH3CN+H]+ 287.183 87 4 184 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M330T236 0.246463955030044 6.38887329230052e-05 0.00216450216450216 0.000538483003055154 0.00627572181209666 1 1 1 1.22347494222719 Sc:V_S 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 0.144856319602833 0.000203872110374985 0.00216450216450216 0.00120751859026635 0.00627572181209666 1 1 1 1.33104960544795 Sc:V_S 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 56.2008182395046 6.95411327989977e-06 0.00216450216450216 0.000115859406382594 0.00627572181209666 1 1 1 2.06691708872737 Sc:V_S 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 0.219074495639209 4.59521306121532e-05 0.00216450216450216 0.000429557945227336 0.00627572181209666 1 1 1 1.14870235977595 Sc:V_S 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 0.257122845295898 0.000358373373000621 0.00216450216450216 0.00181377345947839 0.00627572181209666 1 1 1 1.10045711725517 Sc:V_S 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 0.22941062950618 0.00327933882409143 0.00216450216450216 0.00951744916189655 0.00627572181209666 1 1 1 1.21014992944928 Sc:V_S 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 4.63665494293115 0.00122363328023538 0.00216450216450216 0.00445670894539261 0.00627572181209666 1 1 1 1.19263524350584 Sc:V_S 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
M330T477 11.6891981063322 2.14853125775553e-06 0.00216450216450216 5.44886757650857e-05 0.00627572181209666 1 1 1 1.4502887836892 Sc:V_S 0.554608687772076 2.47690438305708e-08 up 6827 M330T477 329.990329179088 329.988840905276 329.990865858233 476.859 469.736 484.407 26 26 19879 9510.34875000002 7393.72136363638 2218.67777777778 18138.03915 18709.92 21435.7676190476 139102.922608696 142408.390833334 98331.9116190477 89704.4616363636 72976.5736363635 199887.013947368 222796.997744681 15412.9382857143 10734.5333333333 5430.41481481482 9327.7905925926 13736.9378571429 8065.78075000001 10603.2094736842 44527.3671599999 55996.3571999999 48684.7931818182 43611.1125 23552.095 20196.8388461538 [547][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M330T480 12.3615274872469 8.07180389191306e-05 0.00216450216450216 0.000632601954629245 0.00627572181209666 1 1 1 1.44471678654681 Sc:V_S 0.543066567890678 6.15687301325994e-08 up 6856 M330T480 330.491243799468 330.489851916004 330.492731937634 480.007 466.478 501.923 27 20 9865 4047.0273844401 2820.69253333333 328.415551227072 8270.69366666664 6230.31529411764 6396.72999999998 71968.9950000001 76141.3531034482 46811.4011999999 41133.6154285715 32283.8451818181 92777.5033506493 101506.8945 8007.47539794922 6614.48916666666 916.811665126256 4759.939 5491.36213043478 1990.88979848226 3851.05485714287 16234.8895238096 21460.3735500001 21865.3012608695 27850.7522307692 9112.09 7943.44627028245 [547][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M331T148 8.42976817756679 0.000657276608663746 0.00216450216450216 0.00281618115454069 0.00627572181209666 1 1 1 1.61224577177865 Sc:V_S 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 6.96315707623594 2.63580901088156e-05 0.00216450216450216 0.000291525931711519 0.00627572181209666 1 1 1 1.32294860864494 Sc:V_S 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
M331T187 3.11345410950052 0.000382420724560397 0.00216450216450216 0.00188912624313302 0.00627572181209666 1 1 1 1.0372926730752 Sc:V_S 0.093491709837393 0.0231926652916989 up 6893 M331T187 331.15341504681 331.152441313267 331.154316906968 186.54 182.205 199.238 16 13 14419 23967.0386666666 12218.2356622869 15773.9133574387 12390.7640034069 10533.7668749491 41012.7948181818 36517.22748 34961.2120833333 30126.2255700153 32291.10255 33673.7285321554 28240.0444749196 28711.5585508801 35241.1311 16281.6490814209 10146.6562354678 13662.8142857143 10426.9953816732 6422.1371025641 19627.6163591657 48381.7443913043 53350.8204210526 99559.5919999999 33802.5584210527 70104.528 73544.6775 [M+H]+ 330.148 129 6 369 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 10.0832957195464 0.00281142275468559 0.00216450216450216 0.00841190909316039 0.00627572181209666 1 1 1 1.33853492636442 Sc:V_S 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
M331T236 0.307979417226393 0.000517766280544202 0.00216450216450216 0.00237417244943767 0.00627572181209666 1 1 1 1.0603409882445 Sc:V_S 0.332413247345032 0.278102341263829 down 6906 M331T236 331.266000318795 331.258416991298 331.26812870337 235.868 232.574 241.527 19 19 1241 832.265454545454 2357.76769638062 2008.1808820452 3010.97477272727 2144.82714285714 4204.87895454545 1872.36499999999 1634.03846153846 3154.17830769231 2112.4789469401 1506.48175 1284.25 1578.99076923077 1383.95561538462 1215.79888888889 1597.46918898362 3576.38485714285 2081.426 1599.42 3268.38585 897.799428304036 814.916363636364 1166.00993652344 1325.39353434245 424.428000000002 516.174214285715 39 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 taxa-4(20),11-dien-5-α-yl acetate;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentenoate TAXA-42011-DIEN-5-ALPHA-YL-ACETATE;CPD-13792 6 Taxa-4(20),11(12)-dien-5alpha-yl;Ethyl;17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one;2-Methyl-5alpha-androst-2-en-17beta-ol;(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic;(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic C11896;C13364;C15413;C15421;C16184;C16513
M331T252 0.0560224571607423 0.000251040440882007 0.00216450216450216 0.00139260730747066 0.00627572181209666 1 1 1 1.75565841938211 Sc:V_S 0.278757882695967 0.21908979662738 down 6866 M331T252 331.00169192621 331.000127032488 331.002876974479 251.758 249.172 257.056 13 13 7177 9001.95448477609 2705.04761864157 8002.21371428571 6123.9850990989 8009.7921319777 4156.25007973948 10107.0027368421 5560.12912499999 8381.66710526316 10364.4560425532 14048.904254902 11980.9936097561 13986.1613333333 12892.749122807 46759.9201971831 74270.056763158 8005.33152631578 9374.12832936933 23049.2027027027 14622.0613255356 2554.93677475873 1230.80709346648 2961.87821691176 4073.29100952148 1651.424691942 1886.48551856147 100 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Athidathion C18964
M331T264 0.0274505678533009 0.000786153296554613 0.00216450216450216 0.00320930705124742 0.00627572181209666 1 1 1 1.65023856642548 Sc:V_S 0.252404608868973 0.24387463200432 down 6873 M331T264 331.080523196482 331.076771678539 331.081629545747 263.9215 246.595 265.27 22 17 444558 33573.9045 934.376999999998 22682.7670588236 14729.6684967041 37478.6190795898 9144.61200000001 111430.698181818 140539.750105263 207926.576210526 103779.787037037 121241.588214286 173237.195 175899.926842105 166014.666017857 309394.161272727 148993.516105263 139987.074095238 139089.236 60090.2512785259 1788862.4415 27245.4756469727 14813.6412008534 21185.9139918277 10959.5679655529 16187.7553497314 15454.8030802409 [549][M]+ 19 10 2130 TRUE FALSE 0 0 1 0 - - - - - - 9 3,7-dimethylquercetin;7,4'-dimethylquercetin;7,3'-dimethylquercetin;3,3'-dimethylquercetin;3',5'-O-dimethyltricetin;robustaquinone A;1,7-dihydroxy-5,6,8-trimethoxyanthraquinone;pilosin;glutathione 345-TRIHYDROXY-37-DIMETHOXYFLAVONE;CPD-14948;CPD-14947;CPD-14946;CPD-12572;CPD-9615;CPD-9631;CPD-15473;GLUTATHIONE 11 Penicillin;3,7-Di-O-methylquercetin;(+)-Bisdechlorogeodin;(-)-Bisdechlorogeodin;Cirsiliol;Tricin;Hildecarpin;Aflatoxin;Aurantio-obtusin;Allamandin;Mecarbinzid C17405;C01265;C03036;C03040;C10033;C10193;C10424;C16754;C17670;C09766;C18942
M331T320 0.142047976833024 0.0189988433343728 0.025974025974026 0.0386251774307834 0.0482808890714029 0.888888888888889 0.679861111111111 1 1.12648450355118 Sc:V_S 0.411187305338708 1.04641257980505e-07 down 6872 M331T320 331.080539288746 331.075130929982 331.08190855865 320.111 311.633 322.787 19 19 288807 10808.82 20995.4367756091 17830.4314285714 22231.1824142456 15505.6425 9896.35326086955 29321.3200000001 59006.1070588234 96812.3520000001 41957.2341176471 52102.5584210526 95748.0654736843 53876.1430588237 90294.8083333335 195110.152533334 124128.769105263 177350.112941176 83396.5868421053 13943.147826087 1105533.25473684 164009.785194799 16288.7945454546 17685.8622629266 51483.8229132758 13786.1375701904 22035.4524471885 [548][M]+ 25 4 240 TRUE FALSE 1 score{0.9946}adduct{(M+CH3COO+2H)+}name{Genistein}labid{n01199} 0 1 1 Genistein HMDB03217 Phenylpropanoids and polyketides C06563 446-72-0 5280961 9 3,7-dimethylquercetin;7,4'-dimethylquercetin;7,3'-dimethylquercetin;3,3'-dimethylquercetin;3',5'-O-dimethyltricetin;robustaquinone A;1,7-dihydroxy-5,6,8-trimethoxyanthraquinone;pilosin;glutathione 345-TRIHYDROXY-37-DIMETHOXYFLAVONE;CPD-14948;CPD-14947;CPD-14946;CPD-12572;CPD-9615;CPD-9631;CPD-15473;GLUTATHIONE 11 Penicillin;3,7-Di-O-methylquercetin;(+)-Bisdechlorogeodin;(-)-Bisdechlorogeodin;Cirsiliol;Tricin;Hildecarpin;Aflatoxin;Aurantio-obtusin;Allamandin;Mecarbinzid C17405;C01265;C03036;C03040;C10033;C10193;C10424;C16754;C17670;C09766;C18942
M331T325 0.255678577521097 0.000198344876362396 0.00216450216450216 0.00118509694950823 0.00627572181209666 1 1 1 1.16260497280353 Sc:V_S 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 62.3981869348857 6.61455722615397e-07 0.00216450216450216 2.62755617142583e-05 0.00627572181209666 1 1 1 2.12564002037898 Sc:V_S 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 17.7624284767322 0.00203018833864136 0.00432900432900433 0.0065358500266721 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.52711541441638 Sc:V_S 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 0.148101013212378 3.98861373218976e-05 0.00216450216450216 0.000390459047871399 0.00627572181209666 1 1 1 1.43429763683845 Sc:V_S 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 6.91625278430727 0.000538801129456042 0.00216450216450216 0.00244545212125884 0.00627572181209666 1 1 1 1.30582579246436 Sc:V_S 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 0.0919359191145965 0.000293819936253996 0.00216450216450216 0.00157306056035439 0.00627572181209666 1 1 1 1.73849138201301 Sc:V_S 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
M331T412 0.0542847018549016 0.00642546659411989 0.00865800865800866 0.0161315846139371 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.48668275077018 Sc:V_S 0.315932555203832 7.59105244075501e-09 down 6876 M331T412 331.080030740639 331.0753354658 331.082265263495 412.212 405.375 421.065 15 14 37909 8444.06449999999 58096.6985325669 114579.145174893 10426.6450588235 9951.492 9428.67142857145 86079.2242424243 78981.6857814789 85698.8683166504 91872.2813710859 83102.0242975207 26284.122 57149.3024651163 53549.7224489796 121131.936774194 71116.6839310344 58059.1028571428 131669.128829494 11747.5132 669445.069575342 36965.2724783761 49663.4275872367 23583.1966205465 6579.86999999999 16950.4529256185 23507.7781758626 [M+Na]+ 308.086 55 9 221 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Clobenpropit C17934
M331T414 0.0368409820934688 0.0142566785774895 0.0649350649350649 0.0304645165459005 0.102861972304171 0.833333333333333 0.5 1 1.52460499994763 Sc:V_S 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 5.68521709533089 0.000761290414318112 0.00216450216450216 0.00313218538936891 0.00627572181209666 1 1 1 1.19622850114826 Sc:V_S 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
M331T477 4.54767284218681 0.0041589625418143 0.00216450216450216 0.0114218459715278 0.00627572181209666 1 1 1 1.17198750845491 Sc:V_S 0.471456133372858 0.0468612095374032 up 6864 M331T477 330.990117956496 330.988581748554 330.998849085597 477.324 467.946 495.352 29 26 8515 28586.9331428571 7740.824 18284.9430697674 22128.8542222222 27434.9483157895 42780.4616666667 119418.088695652 85641.616 67284.5378333333 69212.9485714287 54910.6968846154 153579.9618 114205.803461538 25312.4826923077 14752.4318095238 15153.6746315789 2173.84615384615 21665.77875 13648.2043225806 10466.2452631579 47151.7256451614 35907.4645454546 34894.4030769231 20078.0961111112 27471.2505882353 23560.362 [547][M+2]2+ 120 2 130 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M332T150 3.84749174804844 0.00987779990682932 0.00216450216450216 0.0227266719187069 0.00627572181209666 1 1 1 1.05739491958944 Sc:V_S 0.410614815857684 0.286017371351225 up 6926 M332T150 332.156460295093 332.148879116485 332.157265633848 149.9745 137.409 157.092 18 18 7621 17690.0646774704 11914.295015837 1681.74799999999 17449.6504524045 11285.7518937394 27881.6091416099 81358.7974647887 33682.74525 78901.724704918 45136.3984532076 42066.3361764706 29101.7783333333 39097.63 36329.085 8266.30796 1003.27 14064.0126666667 9645.74868110988 6893.62432783078 11132.0042142857 87934.3105128204 63801.44025 31153.4027586207 55088.346074074 26260.28 27613.0105263158 102 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Isopropalin C19063
M332T317 2.64037181774861 0.0134938303837082 0.0411255411255411 0.0291684066595435 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.07405915123685 Sc:V_S 0.325318866726296 0.0743298323383534 up 6918 M332T317 332.109289934856 332.099130077897 332.111960830931 316.52 303.164 323.744 27 25 12555 20963.2428571428 15681.6395238095 32898.0060000001 23097.8381052631 8243.88799999998 45472.252368421 26274.7133076923 39172.4197297297 48209.1465 37603.2123870968 46855.2023333334 45092.2644375 28555.5481481481 15253.7491764706 5377.72499999999 5826.02375 7255.43500000001 9202.81411764703 39687.2567048249 5365.40000000002 78540.9429999999 40752.3832258064 22342.98 15047.4606216216 16049.4904761904 25520.239 [M+CH3COO+2H]+ 271.078 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M332T32 25.3090729757943 3.4344384179129e-07 0.00216450216450216 1.88757360781285e-05 0.00627572181209666 1 1 1 1.72579242472555 Sc:V_S 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 11.9110358539215 0.000501595127301939 0.00216450216450216 0.00231825189235974 0.00627572181209666 1 1 1 1.38072894314965 Sc:V_S 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 5.26261817125665 0.000752660430807826 0.00216450216450216 0.00311147281470028 0.00627572181209666 1 1 1 1.31072448911248 Sc:V_S 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 - -
M332T408 0.266401023909371 0.00193406008111293 0.00432900432900433 0.00628663101289597 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.2522611275716 Sc:V_S 0.384733717592774 0.266842325185053 down 6920 M332T408 332.113423188174 332.108240805743 332.117050693734 408.4365 395.503 411.728 26 25 7860 14112.4291428572 7057.91999999999 6585.63833333336 25035.6112820513 21472.4772222222 16890.3568421053 9824.87133333334 4676.80000000004 10463.1707272727 12363.634 12244.4847368421 12956.16 10560.725 19987.7063928572 21762.1715882353 20128.0436739131 33253.479 20051.1753333333 24691.9629411765 14478.3168 33046.5947516946 6981.87916666666 4075.80285714286 5922.05636363637 5081.17 8866.2746666667 [551][M+1]+ 16 1 452 TRUE TRUE 1 score{0.9826}adduct{(M+CH3CN+Na)+}name{Tyr-Ser}labid{n01186} 0 1 1 Tyr-Ser - Organic acids and derivatives C19461 - - 8 3,4'-dimethylkaempferol;2',7-dihydroxy-4',5'-dimethoxyisoflavone;robustaquinone B;(+)-pisatin;1,7-dihydroxy-6,8-dimethoxy-2-methylanthraquinone;cirsimaritin;ladanein;7,4'-dimethylkaempferol CPD-14952;CPD-9531;CPD-9616;CPD-3944;CPD-9629;CPD-16765;CPD-15632;CPD-14951 11 Maculosine;Ondansetron;Ventinone;Irisolidone;Pisatin;6-Hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one;Pinobanksin;Aflatoxin;4'-Methylcapillarisin;7-Methylcapillarisin;Aflatoxicol C10718;C07325;C10407;C10471;C10516;C15100;C16418;C16753;C17784;C17785;C19584
M332T509 8.10098825470237 4.84902407869037e-05 0.00216450216450216 0.000445199970677314 0.00627572181209666 1 1 1 1.38560526717511 Sc:V_S 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 - -
M333T265 14.1706536342862 0.0136498973493505 0.00865800865800866 0.0294246137030279 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.21003399660626 Sc:V_S 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 0.19145897453861 0.0030681465170997 0.00216450216450216 0.00903159704595421 0.00627572181209666 1 1 1 1.26959020211083 Sc:V_S 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 28.0787135967656 4.38877055390708e-05 0.00216450216450216 0.000417803849411219 0.00627572181209666 1 1 1 1.99609374653806 Sc:V_S 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
M333T445 0.318362676464798 0.0171571525896312 0.0151515151515152 0.0355510474085819 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.23436182294079 Sc:V_S 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 - -
M333T478 74.2239246202743 7.65516470391377e-05 0.00216450216450216 0.000610181501179079 0.00627572181209666 1 1 1 2.12778577158634 Sc:V_S 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 15.465408839104 2.49452054029221e-06 0.00216450216450216 6.05952024632551e-05 0.00627572181209666 1 1 1 1.70091578874099 Sc:V_S 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 0.0703934009544306 3.47733850078461e-07 0.00216450216450216 1.88757360781285e-05 0.00627572181209666 1 1 1 1.79012400168959 Sc:V_S 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
M334T31 2.74749770358867 0.0124342832771836 0.0649350649350649 0.0273815074901381 0.102861972304171 0.833333333333333 0.5 1 1.05082943463197 Sc:V_S 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 19.0649097503825 1.95328630095718e-05 0.00216450216450216 0.000239715939878429 0.00627572181209666 1 1 1 1.71457160143167 Sc:V_S 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 - -
M335T299 8.76598728866273 0.000124370553254629 0.00216450216450216 0.000853604550271265 0.00627572181209666 1 1 1 1.4367248483867 Sc:V_S 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 0.0875640900404612 2.04262341391146e-05 0.00216450216450216 0.000246056593005707 0.00627572181209666 1 1 1 1.48333644046218 Sc:V_S 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 0.156833756477626 0.00895536805668517 0.00216450216450216 0.021028212950359 0.00627572181209666 1 1 1 1.4718783846059 Sc:V_S 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 0.0402205619237213 1.41199129976469e-08 0.00216450216450216 2.81191896389142e-06 0.00627572181209666 1 1 1 1.99143235348916 Sc:V_S 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 0.0488641230426042 1.9794030725655e-06 0.00216450216450216 5.20622861837867e-05 0.00627572181209666 1 1 1 1.8151756183442 Sc:V_S 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
M335T41 6.88662440026078 0.000143960938234156 0.00216450216450216 0.000946086501296237 0.00627572181209666 1 1 1 1.27260323247659 Sc:V_S 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 - -
M336T137_2 0.222920269981245 0.00342566427613717 0.00865800865800866 0.00980655828939486 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.28270869501948 Sc:V_S 0.417009448623224 2.45216901423044e-07 down 7057 M336T137_2 336.10488468283 336.09492078655 336.109657311958 137.249 119.638 149.299 21 20 4420 63431.9448923077 24454.7293714286 17551.9896744186 21460.9598723404 23281.3808235294 57875.5745283019 5578.20421052631 11464.5897619048 14251.3904166667 9185.19080769231 13033.7422815959 9684.27894736842 3972.86400000001 5467.87333333333 15596.416 7546.51707967122 26903.9455555556 16835.0198921204 5553.44796034869 28716.4179642857 9810.91084798177 1628.05500000001 6192.42226070828 1825.0465 3444.27489189189 1127.8155 [M+Na]+ 313.117 13 4 51 TRUE FALSE 0 0 1 0 - - - - - - 1 N-methylanthraniloyl-β-D-glucopyranose CPD-16600 0 - -
M336T31_1 8.69407857113931 3.28539901162257e-05 0.00216450216450216 0.000340021445243368 0.00627572181209666 1 1 1 1.43446674977526 Sc:V_S 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 0.204281521099191 0.0020265098641811 0.00216450216450216 0.00652758259539101 0.00627572181209666 1 1 1 1.22115464415275 Sc:V_S 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
M336T380 0.0848727528378836 5.57918650601357e-05 0.00216450216450216 0.000486606051566777 0.00627572181209666 1 1 1 1.7490852658911 Sc:V_S 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 0.141283791766161 9.57483594314815e-05 0.00216450216450216 0.000708887570425647 0.00627572181209666 1 1 1 1.36319235532377 Sc:V_S 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 7.26601105977782 7.3446312780909e-05 0.00216450216450216 0.00059023123674993 0.00627572181209666 1 1 1 1.22161056719867 Sc:V_S 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
M336T509 3.43004436154557 0.000985750639351359 0.00216450216450216 0.00379236592501764 0.00627572181209666 1 1 1 1.03631010187078 Sc:V_S 0.335316438568873 0.020291334726419 up 7046 M336T509 335.996499296895 335.994230076623 335.997776848121 508.764 504.335 513.16 17 17 4101 2576.10766940647 2014.34133333332 2837.50825566831 2924.83599472046 2731.30402946472 3698.5390589097 13151.7727272728 14181.3015789474 13861.771368421 11887.0569999999 11635.2371428571 16164.01875 17907.5596111111 3448.99842105261 5386.18191673642 1391.90615384615 3599.53836363638 3807.03409152561 1364.22061920166 4187.50331878662 16568.685 9963.33166666663 4748.25749999998 8927.68534482759 4033.59218181819 4396.68095652174 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M337T190 3.39842771370742 1.06045830882659e-05 0.00216450216450216 0.000155072242995948 0.00627572181209666 1 1 1 1.13682223391773 Sc:V_S 0.153252686490847 0.153725901993011 up 7088 M337T190 337.088926888619 337.088418158432 337.089926457389 189.825 186.105 193.549 17 17 4339 13501.1407852173 5055.2261528602 3052.954125 5509.2449407959 7016.83450373897 18607.8132019043 17292.604 12019.73136 11091.263625 13091.6078032787 10433.6473076923 11649.2306818182 13710.9745833333 12246.4653513514 6757.01731745402 4074.22063636364 3478.03421875 3841.28160447341 5216.91025836651 3704.502 28242.6075 14760.3485714286 22407.49371875 20825.9569230769 22088.68164 23194.3181538461 [M-2H+3K]+ 222.205 113 1 58 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M337T256 0.0951749916926761 0.000148326166172455 0.00216450216450216 0.00096539213763427 0.00627572181209666 1 1 1 1.64749758198235 Sc:V_S 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 0.0815508691914616 4.6697189088313e-05 0.00216450216450216 0.000433321903797392 0.00627572181209666 1 1 1 1.65838233275071 Sc:V_S 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
M337T320 0.212575592316301 0.00528088309500402 0.00216450216450216 0.0137532106422919 0.00627572181209666 1 1 1 1.24828516450478 Sc:V_S 0.265945879393071 1.81730695888389e-08 down 7077 M337T320 337.022432926141 337.02079751253 337.024086292504 319.725 318.446 325.642 13 13 20163 11155.0717773438 16927.8706855774 10656.0042724609 10323.6014099121 9228.04000000001 16093.1078724581 13786.9587142857 18958.2555 14166.0738235294 9474.8463157895 9642.5807279699 17746.7280758128 12637.4465416667 9707.64957203585 28524.7313684211 17677.7700952381 72060.5176470587 26587.03125 11613.30525 11609.703 10195.0342941284 4624.364610672 6778.0852284151 6422.05327148437 771.512000000007 6159.78136488971 25 3 250 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline C13667
M337T325 3.95856513796059 0.00611936864254661 0.00432900432900433 0.0154998110102016 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.10370817453224 Sc:V_S 0.0666504213457878 0.0655046564780554 up 7087 M337T325 337.088827470754 337.088403460416 337.089340092249 325.052 315.955 333.758 27 24 144685 253210.682 177332.174594595 407006.97765 95549.1486190479 184094.279999999 142468.541402181 425563.277100001 445135.943636363 469095.125769231 450821.661818181 412271.802380952 480634.314363635 401068.770000001 413321.136 96336.6399999998 103575.499310345 220641.329581395 61177.1654285715 20862.3055472996 158712.760555555 424434.115555556 269052.070400001 1142486.17842857 960047.525806451 352571.925 314472.61968421 [M+K]+ 298.134 47 20 21 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M337T361 0.149252832224955 0.0013161294327809 0.00216450216450216 0.00469113884145582 0.00627572181209666 1 1 1 1.4434652600447 Sc:V_S 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 6.89314038280571 0.000149395028588617 0.00216450216450216 0.000969871535679939 0.00627572181209666 1 1 1 1.41411979480178 Sc:V_S 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 6.66735347943345 0.000549836456849782 0.00216450216450216 0.00247968126241412 0.00627572181209666 1 1 1 1.42623443224388 Sc:V_S 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 - -
M337T404 0.252229632805054 0.0256955843739517 0.0151515151515152 0.0494521174471353 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.16472341901724 Sc:V_S 1.2673907467509 2.33172243197359e-09 down 7081 M337T404 337.06062389623 337.05243792478 337.061974877156 403.9895 392.477 408.937 24 23 26716 22959.5322758621 11028.729375 8701.55999999999 27835.77 29127.6548333334 43975.575 13421.1131578947 12421.0406622636 12752.63884 16085.214 20978.1088 28807.4888421053 36796.4352380952 141561.645000001 57036.0771428572 33555.4461161296 149396.48 16032.5983125001 20564.9982352941 32331.01105 22804.3688888889 48968.09295 4439.10380952381 111012 7552.80487499998 64992.2823529413 [M+Na]+ 314.073 112 9 139 TRUE FALSE 2 score{0.9886}adduct{(M-H+2K)+}name{Lys-Asn}labid{n01136};score{0.8527}adduct{(M+Na)+}name{1-Salicylate glucuronide}labid{L0218} 0 1 2 Lys-Asn;1-Salicylate glucuronide -;HMDB10313 Organic acids and derivatives;Organooxygen compounds -;C03033 -;- -;3084023 1 2-(formamido)-N1-(5-phospho-β-D-ribosyl)acetamidine 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE 0 - -
M337T468 0.241393041432376 0.000592515352365173 0.00216450216450216 0.00261985821653153 0.00627572181209666 1 1 1 1.01097717828114 Sc:V_S 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 0.205831002967478 0.00132089941077028 0.00216450216450216 0.00470457872536388 0.00627572181209666 1 1 1 1.00385417296368 Sc:V_S 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
M338T240 16.8043777443236 0.000582907534006067 0.00216450216450216 0.00259101847913396 0.00627572181209666 1 1 1 1.52618083232981 Sc:V_S 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 0.0632766746531682 0.00342347079161934 0.00432900432900433 0.00980505386043083 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.69620716205823 Sc:V_S 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 0.229333486573468 0.000102084789084398 0.00216450216450216 0.000741328514678976 0.00627572181209666 1 1 1 1.17006087105707 Sc:V_S 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
M338T325 3.38838116128383 0.00296964792532397 0.00865800865800866 0.00878564435280168 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.0424765708122 Sc:V_S 0.0659158972865923 0.0659704746682253 up 7125 M338T325 338.092130746431 338.082596836172 338.093599118774 324.6295 313.265 334.357 26 25 23590 35142.5565789474 34070.7123572308 57119.8647 13836.905 25428.4271666666 21493.7955555556 60717.9426206898 58671.37245 68121.8809090907 58750.9673333333 64848.9116129033 64596.3499999999 58533.4710714286 60361.3314999999 25157.0153333334 13170.6221052631 41987.7158536585 22217.2263157894 10965.8769230769 22339.86975 53683.8674117649 43034.6502352941 131761.949767442 126107.538387097 144240.71755102 127883.432 149 1 369 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Flusilazole;N-Sulfonyloxy-PhIP C18733;C20288
M338T33 7.91847168862249 8.83981351853744e-05 0.00216450216450216 0.00067158288439694 0.00627572181209666 1 1 1 1.42221549379271 Sc:V_S 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
M338T403 0.26272391622333 0.0123109803282954 0.00432900432900433 0.0271557590468609 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.10238119327984 Sc:V_S 1.1491008422792 0.0451423742951176 down 7123 M338T403 338.063254412447 338.060470487983 338.070366987332 403.0495 383.642 405.539 24 21 7518 7175.18779703776 2983.53929999999 5030.01902860754 10542.4628571429 10045.4765384615 12772.0885714285 6297.19264705883 4958.86971855164 4127.28670588236 5445.18529411764 5497.11616666668 6640.51000000001 7759.946 35947.6673684211 15355.98945 7555.2 40849.3262 7170.16220833336 5940.05944444445 8543.61980000001 3916.13666666666 11326.2135714286 10640.1583374023 27014.1484210526 2939.18641176471 17629.44 [M+K]+ 299.098 98 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 7-methylxanthosine;anthraniloyl-O-glucopyranose;p-aminobenzoate-β-D-glucopyranosyl ester 7-METHYLXANTHOSINE;CPD-12835;CPD-5804 1 7-Methylxanthosine C16352
M338T426 3.50168959282616 0.000598969567766998 0.00216450216450216 0.00263650590204524 0.00627572181209666 1 1 1 1.03354415611446 Sc:V_S 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 54.6430925528203 4.07229257269055e-08 0.00216450216450216 5.6326992678968e-06 0.00627572181209666 1 1 1 2.09032855349436 Sc:V_S 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 0.193705685449158 0.000210467520304424 0.00216450216450216 0.0012335327199497 0.00627572181209666 1 1 1 1.0466873779634 Sc:V_S 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
M338T479 27.001114134341 9.65333769100431e-07 0.00216450216450216 3.23012542356061e-05 0.00627572181209666 1 1 1 1.95560166119572 Sc:V_S 0.753611779082244 0.0603150424957682 up 7118 M338T479 337.979185248333 337.977053697399 337.980616005992 479.05 472.265 495.754 15 13 20476 7310.65995 6680.21763157895 5392.12855360243 6114.38750000001 15123.240234375 12725.6633225806 57715.2020869566 40495.8745714284 25667.0503571428 24866.4075000001 18267.6117647059 116559.727427165 123599.826322857 36664.9470367432 3671.77168421053 3090.06240041632 6558.60631578945 3574.8475 9075.59408569336 3648.363375 132767.709289551 130123.525403475 75712.9907419305 77023.0551219267 51026.1110127767 97461.9469168527 [M+Na]+ 314.997 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M338T480 12.728339405815 7.75597509494173e-06 0.00216450216450216 0.000124844831599348 0.00627572181209666 1 1 1 1.5717623857642 Sc:V_S 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 0.177912884222074 0.000700293499859404 0.00216450216450216 0.00295631981251239 0.00627572181209666 1 1 1 1.40880913401673 Sc:V_S 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
M339T263 5.46762871185808 0.0234946362544509 0.00216450216450216 0.0459840916336906 0.00627572181209666 1 1 1 1.04417062127727 Sc:V_S 0.429577768181502 6.27959841750275e-08 up 7173 M339T263 339.117803738464 339.111012476502 339.120710620634 263.248 261.268 263.861 16 16 30792 17076.7136842105 8858.63759999999 18644.5405714286 6529.11714285716 11410.0633636364 15025.9923 9939.54211764706 11450.0682608696 6368.98366666666 3304.31142857141 3896.17990909089 12348.7524032593 12639.1625217391 8143.48943999999 10194.3475099451 5438.3344736842 4913.18000000001 9322.21176147461 7174.96032714844 5328.49473333332 13825.3799438477 21059.1605727252 17992.4219055176 146489.774843104 12534.5687484741 44027.9981817948 [M+CH3COO+2H]+ 278.085 [M+2Na-H]+ 294.145 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sulfamethazine C19530
M339T3 0.139268332396113 0.00119158000028936 0.00216450216450216 0.00437247380255992 0.00627572181209666 1 1 1 1.49757487175077 Sc:V_S 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 0.112081683585734 0.000529969064046396 0.00216450216450216 0.00241693028936908 0.00627572181209666 1 1 1 1.61583272031963 Sc:V_S 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 4.30817430304124 0.00917740441626117 0.00216450216450216 0.0214638439868674 0.00627572181209666 1 1 1 1.3610171979345 Sc:V_S 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 5.15612321327338 0.000633421460146764 0.00216450216450216 0.00274397056261809 0.00627572181209666 1 1 1 1.25723765740084 Sc:V_S 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 0.243587937926787 0.00115460372404105 0.00216450216450216 0.00426341317853065 0.00627572181209666 1 1 1 1.14763638897093 Sc:V_S 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 0.0285643943631245 0.00016805249354962 0.00216450216450216 0.00105600917512714 0.00627572181209666 1 1 1 1.99990313440219 Sc:V_S 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 - -
M339T477 13.4030393311401 8.70197765942966e-05 0.00216450216450216 0.000663914025580237 0.00627572181209666 1 1 1 1.7040712039766 Sc:V_S 0.557986283751563 1.03350361185489e-08 up 7155 M339T477 339.003929659285 339.002082675699 339.010773133266 477.283 468.413 487.357 22 21 8814 9976.6065488069 1287.29692307692 4475.59195709229 5912.35575 11693.7358849567 11467.7008571429 20866.1020952381 42297.9488 58304.0576410257 45092.0751612903 34874.4566666668 34965.8627272728 93182.1297777777 16859.7633333333 3643.05699999999 5108.64669799805 5114.04026285807 2796.27428571429 1330.54645454545 7972.73268518519 125512.871174603 132170.5987 38627.4642857142 68894.2080749999 33227.9499999999 51983.5646666667 [M+K]+ 300.048 120 3 126 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M339T508 12.8748562728659 0.000155339373766885 0.00216450216450216 0.00100457921747924 0.00627572181209666 1 1 1 1.63942860061818 Sc:V_S 0.844703673014488 2.67430294502051e-08 up 7153 M339T508 338.973204811608 338.960096662483 338.974320644695 507.7585 492.194 514.147 16 16 18454 1659.85679626465 2827.80137218129 1866.75721668062 2157.19190909093 1330.83491007487 3705.99995332606 92238.5433529419 25436.735 22592.15 22928.6049303327 14895.7469230769 28033.4448571429 40995.7124999999 2291.48589473685 2375.18909523809 3108.38116115994 4331.48799999998 2847.81813677619 2656.00500488281 437.9592 39715.7145 27151.1775862069 6871.81333333334 7431.46330378606 6165.32250000001 7449.36222222224 [M+K]+ 300.008 180 2 93 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M340T275 0.227587099445749 0.00188465574607389 0.00432900432900433 0.00616867973457425 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.19697905536899 Sc:V_S 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 3.35518669544897 0.0109496171533871 0.00865800865800866 0.0246901896571484 0.0193705438234458 0.944444444444444 0.75 1 1.07040085717354 Sc:V_S 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 - -
M340T319 0.164732127112073 3.02202788864292e-05 0.00216450216450216 0.000322023029261331 0.00627572181209666 1 1 1 1.43164148473882 Sc:V_S 0.522236357573966 0.273109217777493 down 7200 M340T319 340.058738339514 340.056527427693 340.069181545341 318.8335 303.168 322.346 22 20 17087 8332.69481818181 32900.7621845446 17191.1237647059 7669.53971428568 18017.7952 19101.6536 26601.77646 14617.9944 18732.4753939394 13556.7761538461 14243.905 23308.6104 40484.2465 46581.9193529411 65049.0499999997 39944.9097368421 71341.5476470589 54501.313125 24879.216 28007.8049892849 14141.274 6437.92741176471 14262.1303202311 28903.6219267004 13239.9028455946 14733.3639510305 [574][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sulfotep C18691
M340T360 5.28236439660981 0.0184847366185942 0.00432900432900433 0.037748264988124 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.0583976320802 Sc:V_S 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 20.1873633335848 5.29963755111681e-07 0.00216450216450216 2.32491935404777e-05 0.00627572181209666 1 1 1 1.8416690954304 Sc:V_S 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 0.139936038535182 0.000130078819807705 0.00216450216450216 0.000882988847851727 0.00627572181209666 1 1 1 1.49268190391271 Sc:V_S 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
M340T480 5.50701527810819 6.55617220751433e-06 0.00216450216450216 0.000112751800817905 0.00627572181209666 1 1 1 1.20645781502152 Sc:V_S 0.374576373816178 1.40808029385329e-08 up 7196 M340T480 340.017219180278 340.010232236145 340.018356099542 479.842 475.099 493.355 20 19 5658 6437.12000000001 1583.9553 6246.4778696696 14592.3033939394 12422.1290322581 14128.2498728434 31962.4679583333 20900.4055714287 27718.8343636363 39819.1466666666 40673.7560689655 43419.1417391304 60340.2840000001 20475.1828787879 10850.2101538462 4129.9887906588 5926.39082800824 8079.56670410156 5537.70143010066 8836.56978759766 43964.49 58202.7711923077 34737.8647058823 24301.74335 28916.4872727272 46493.0687272727 [M+CH3CN+Na]+ 275.998 120 1 71 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M341T119 3.19984704048575 0.0213195834221366 0.025974025974026 0.0424047271686787 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.14256974600183 Sc:V_S 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
M341T28 0.245976294343733 4.99528321604601e-06 0.00216450216450216 9.50316258431277e-05 0.00627572181209666 1 1 1 1.19483841199224 Sc:V_S 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 - -
M341T31_1 6.86432829210681 3.27032067446344e-05 0.00216450216450216 0.000339057849820694 0.00627572181209666 1 1 1 1.51926899031878 Sc:V_S 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 8.73438699854237 6.93802499241499e-05 0.00216450216450216 0.000567949826103056 0.00627572181209666 1 1 1 1.41321025900798 Sc:V_S 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 0.0436480002785018 4.16611814311235e-07 0.00216450216450216 2.06058207205549e-05 0.00627572181209666 1 1 1 1.93932788721225 Sc:V_S 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 0.149486097750265 0.000892961159642947 0.00216450216450216 0.00351827893898195 0.00627572181209666 1 1 1 1.48705567234202 Sc:V_S 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 - -
M341T477 4.71927622532896 3.07958618262299e-05 0.00216450216450216 0.000325559996675197 0.00627572181209666 1 1 1 1.20497494440004 Sc:V_S 0.458789700932958 0.276177351478539 up 7227 M341T477 341.001926231262 340.998720137036 341.004935488359 477.242 474.542 480.853 13 13 4254 2168.1875 6778.14962533804 7088.97655780499 9635.48950195312 10878.4394458008 14095.2781567383 30760.469 10081.272631579 15132.9745454545 17704.397 19585.9931034483 27584.6579594594 30518.0411105686 6567.6438888889 7170.00099690755 5982.40832519531 5530.06140136719 6715.67798529731 5172.16304072627 8222.30121503557 37890.6075882353 19531.5815625 16241.267475 20121.6943 13506.0987096774 21009.2365 [M+H]+ 339.988 [M+H]+ 339.988 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M341T509 4.20106266137156 0.00270884547158424 0.00216450216450216 0.00817451134738603 0.00627572181209666 1 1 1 1.04427266977767 Sc:V_S 0.339636002795732 0.0354986074955551 up 7224 M341T509 340.975060917882 340.970456400535 340.977301372547 508.923 506.41 513.374 17 17 5881 1234.95542857142 3882.18749999996 1279.2 6141.30424804687 4639.39075349507 5034.05924224854 23139.1213043479 21879.8619999999 17414.7306666667 15813.04 16812.3342857142 22771.5452941175 24605.3330526315 4872.18242105263 5518.67606445313 5399.17958762429 5428.73579999997 949.178599999995 5261.95040021624 5880.9397515191 23639.526625 26797.4460967742 6398.3 6398.79886363634 9200.09995814732 12024.7614949544 [M+Na]+ 317.985 [M+Na]+ 317.985 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M341T97 0.0636089059489359 0.00500784919789496 0.0151515151515152 0.013195267373297 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.71985036219018 Sc:V_S 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 4.81610277772833 8.86045438734023e-05 0.00216450216450216 0.000671646436053895 0.00627572181209666 1 1 1 1.14695168239805 Sc:V_S 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 5.02117713444363 8.14924317002944e-07 0.00216450216450216 2.98475551246218e-05 0.00627572181209666 1 1 1 1.20754565387544 Sc:V_S 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
M342T320 0.0749827254300571 0.00112164563617233 0.00432900432900433 0.00417972185451208 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.62826092123645 Sc:V_S 0.57660556319193 7.76424555954893e-08 down 7255 M342T320 341.572315544313 341.5710324764 341.58261181006 320.111 318.211 321.599 17 17 54942 6236.45256629357 8586.62727272728 8981.61070251465 2872.158 4027.75999999999 7033.69546508789 33603.9554666666 38566.833 24689.2520999999 11252.1076923077 7168.93736842107 37578.7412 23329.1513333332 6065.33119999998 83389.8842499998 62808.2154000001 70034.1775000003 71406.4573333333 6847.67120361328 240915.5275 5280.63326470587 2937.65253557478 397.425959995815 4512.18943277995 711.351876395089 2459.25882829939 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M342T431 2.91236039376791 0.000103437147485649 0.00216450216450216 0.000747915463092725 0.00627572181209666 1 1 1 1.02111907236408 Sc:V_S 0.290211004985903 0.0292084461508487 up 7275 M342T431 342.138594076223 342.135966719844 342.139904403281 431.2345 423.548 435.709 28 26 12807 19768.464 12381.133 28859.6544782608 21381.9684 23106.6521794872 15940.7828571428 30476.5422500001 19912.5136249999 15159.2301666666 16426.1199375 15116.094117647 16527.0644444444 14309.9900000001 13350.6461875 8412.4551333333 12094.6428571428 12104.4282352941 14948.8695652174 13368.4627659574 21752.8293888889 53965.5236842105 34590.95688 37122.6349411765 51204.002 71271.8742857144 52004.3744814815 [M+NH4]+ 324.104 56 3 150 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
M342T478 8.60718778549121 0.000162244900892915 0.00216450216450216 0.00103500450341726 0.00627572181209666 1 1 1 1.45107840101401 Sc:V_S 0.495814131069519 0.0698912856902156 up 7261 M342T478 341.973527649692 341.969517095209 341.978645569643 477.889 472.306 491.887 16 15 1686 6304.28859004268 1359.93061111111 2933.6474609375 7270.87953295026 1360.80127272727 8927.87428114149 10987.1126206897 11795.9645714285 17187.6807142857 11220.4516666667 8880.49724137932 13333.3715172414 22059.8652619047 1565.26260869565 3698.7093233381 2300.41767578125 769.541499999999 975.583636363634 1024.08375 4142.4331414359 12378.0364027757 12165.0579607928 4575.56154545454 9835.47794921875 3348.35500000001 7166.35716756185 [M+K]+ 303.006 120 4 80 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 M1;Myclozolin C14206;C18921
M343T143 0.174200340050126 0.00216584372302264 0.00432900432900433 0.00685034820262793 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.22929978738918 Sc:V_S 0.381082971831687 0.159751067439919 down 7328 M343T143 343.294614512001 343.29157763915 343.29606793369 142.65 121.35 156.06 16 15 2392 3427.30226666667 4344.46231578948 8928.27134195963 7951.0905263158 4611.64222222223 1558.19166666667 1724.6814117647 8424.25653333334 9414.42283333332 6997.84240722656 10520.2517536708 10250.7318115234 7271.90559500235 5818.33022222223 12100.5827636719 37551.9947906977 43092.3725480769 10194.9665222168 3810.74705882353 17363.3517241379 1388.898 3047.94448163432 6085.48611450195 3257.3738344254 3584.178 3968.21874437834 140 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M343T150 5.5461271997986 0.000187913473593532 0.00216450216450216 0.00114352935250474 0.00627572181209666 1 1 1 1.29175461638202 Sc:V_S 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
M343T31 6.15870899851858 0.000749285857821099 0.00216450216450216 0.0031029777493493 0.00627572181209666 1 1 1 1.40432974440014 Sc:V_S 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
M343T32 84.6536988067636 6.91958780364335e-08 0.00216450216450216 7.13628015854691e-06 0.00627572181209666 1 1 1 2.15067573414364 Sc:V_S 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
M343T33 17.41097348716 0.000163766994528972 0.00216450216450216 0.00103963744852977 0.00627572181209666 1 1 1 1.765904965975 Sc:V_S 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
M343T374 13.4166034260157 2.4591136852134e-05 0.00216450216450216 0.000279881893485518 0.00627572181209666 1 1 1 1.50632518596069 Sc:V_S 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
M343T533 0.0446826639603228 1.5911387239374e-05 0.00216450216450216 0.000207394877797472 0.00627572181209666 1 1 1 1.99067235918613 Sc:V_S 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 0.0274674575390779 0.0203795186865496 0.0411255411255411 0.0408319702109345 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.5754842236071 Sc:V_S 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 0.226831058293607 0.000927779447293762 0.00216450216450216 0.00361435592715851 0.00627572181209666 1 1 1 1.11847214212462 Sc:V_S 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 - -
M344T306 0.203836486824148 0.011122959249636 0.00865800865800866 0.0250091091791873 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.0653488908941 Sc:V_S 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 - -
M344T317 0.161328309190122 0.00401897034273784 0.00432900432900433 0.011102216710425 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.21109713502631 Sc:V_S 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 11.5665775037107 0.000418736493187803 0.00216450216450216 0.00202596088494197 0.00627572181209666 1 1 1 1.47427143876131 Sc:V_S 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
M344T367 4.16151590636138 0.0010515533780036 0.00216450216450216 0.0039751416510482 0.00627572181209666 1 1 1 1.2584365417916 Sc:V_S 0.129179473607407 0.100933878501508 up 7349 M344T367 344.154139301057 344.152857453363 344.155647206161 366.932 350.047 370.344 15 15 8544 6114.67719060724 5137.77258300781 7780.17418372113 4927.5817565918 7134.05214344371 5710.21118164062 17137.0419130435 13534.346 17388.5292941176 17880.1034482759 13976.0452173913 14533.0951851852 16413.6609545454 18692.6746153846 4097.43125697545 2597.25915527344 6458.54868896484 1180.728 5357.16400146484 5824.76589202881 30270.445875 26131.2352142857 19759.1199999999 15691.65 44493.7333333333 35537.5253333334 3 5 141 TRUE TRUE 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
M344T398 6.84224302178098 1.30039256562878e-06 0.00216450216450216 3.92018343438398e-05 0.00627572181209666 1 1 1 1.46545550586614 Sc:V_S 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 - -
M344T424 2.76344865302932 0.00666691921481069 0.00216450216450216 0.0166206465666941 0.00627572181209666 1 1 1 1.09311302884004 Sc:V_S 0.198270548337342 0.195515541419523 up 7346 M344T424 344.132051308761 344.127364541213 344.135706331467 423.5215 421.066 424.687 16 16 5810 8207.84454545455 7385.78665384614 12498.90345 10488.4560324929 10148.9948717949 7977.36538696289 23806.022 13678.518 17110.2916074006 13063.5670588235 17918.2253970192 14228.4122857143 18427.52 15073.0563021573 8483.98060674253 2824.78833333334 7751.85510706019 8152.23872176461 1704.38230769231 9978.25850000001 24989.7958421054 28346.2706666667 21565.8522766113 23895.97 26342.7611480713 20891.6898666667 [M+3Na-2H]+ 277.17 [M+K]+ 305.176 81 12 299 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Promacyl C18955
M344T443 4.26604108596929 4.47411516866957e-05 0.00216450216450216 0.000422847042106496 0.00627572181209666 1 1 1 1.13233581855383 Sc:V_S 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
M345T143 17.9069320775904 6.2301202087535e-07 0.00216450216450216 2.5433167810526e-05 0.00627572181209666 1 1 1 1.7106066817559 Sc:V_S 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 13.2576229816956 3.75606253777296e-06 0.00216450216450216 7.94245094543105e-05 0.00627572181209666 1 1 1 1.56932786557935 Sc:V_S 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 0.186651327847951 0.0092250109046103 0.00432900432900433 0.0215666043359521 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.26419271102735 Sc:V_S 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 0.256931325809116 2.44544493322262e-07 0.00216450216450216 1.52122201480944e-05 0.00627572181209666 1 1 1 1.13600045300416 Sc:V_S 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 - -
M345T32 74.4528942037049 6.80856887790644e-06 0.00216450216450216 0.000114682441687029 0.00627572181209666 1 1 1 2.11861520103315 Sc:V_S 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 0.358819178069985 0.000548520037889185 0.00216450216450216 0.00247655533235912 0.00627572181209666 1 1 1 1.02053662988591 Sc:V_S 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 52.3799027011332 1.88875603215872e-07 0.00216450216450216 1.28358986532312e-05 0.00627572181209666 1 1 1 2.15243261987063 Sc:V_S 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 - -
M345T387_2 0.361926743440073 0.000133797070429645 0.00216450216450216 0.000899915421648364 0.00627572181209666 1 1 1 1.038821581 Sc:V_S 0.202314141839545 0.00247734347887689 down 7395 M345T387_2 345.223826109038 345.22236142886 345.229524342667 387.368 378.839 420.455 36 26 14224 38024.9052631579 44502.9191428572 26543.1004444445 83595.1789473685 42958.6114285715 46746.0184615384 60100.2141176471 43048.6199999999 44071.1707368422 67748.7379722222 66827.6583043479 43953.3978947368 44562.4278947368 52615.8894736842 93868.7655555556 91391.6868000003 70812.3196190478 38352.7940000001 43563.3167894736 59645.6809523811 36673.1168695653 51576.5421886792 34663.3158333333 24961.848 38679.6417500001 39476.5395 [591][M]+ 73 12 176 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sethoxydim C18539
M345T40 7.87926826444053 9.53381580268946e-06 0.00216450216450216 0.000144444680917809 0.00627572181209666 1 1 1 1.47809525504898 Sc:V_S 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 0.306350003374455 0.0145713094322032 0.0411255411255411 0.0310072190035137 0.0710421667665276 0.861111111111111 0.56875 1 1.42050150315515 Sc:V_S 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 - -
M345T42_2 0.13853709377885 0.00200330307286944 0.00216450216450216 0.00646700555401591 0.00627572181209666 1 1 1 1.33457717866204 Sc:V_S 0.680686056079369 0.0580665878680631 down 7397 M345T42_2 345.231997863682 345.230010446464 345.242861018531 41.86 31.605 46.069 21 20 19741 20348.7047670152 7249.92 8435.24 12086.4558974359 5822.25495652174 7787.221875 21164.4862105263 2853.49453846154 2722.72088888889 19920.2806374399 19100.9938217966 5930.43015789474 6417.88789473684 17804.0586334575 66795.1791806428 7647.59916666667 14243.7326341463 7608.753125 5714.1246 9588.69818181818 7742.92283333333 7584.75661538461 3355.22946666667 6648.06507692308 5837.04141176471 3082.455 [584][M+1]+ 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M345T479 7.60779493694344 7.71661088554824e-05 0.00216450216450216 0.000613001312036423 0.00627572181209666 1 1 1 1.22412586503989 Sc:V_S 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 - -
M346T145 3.79667079328984 0.00046923940231596 0.00432900432900433 0.00220497508114658 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.2023796741698 Sc:V_S 0.556772556643626 0.0957380079335019 up 7421 M346T145 346.135996994467 346.134625401914 346.142350271193 144.638 132.894 151.192 15 15 6114 13058.7769264399 11826.8002721908 11999.7580722385 13678.2642822266 11194.7205495199 3119.792 2231.575 35507.9435869565 62396.5446136364 69920.8996153846 30868.285 25202.8954814815 57434.1651075269 36064.6632380953 13468.8973751584 7409.33808266244 8973.66548538208 9735.58074317788 7173.89053344727 27841.6712144061 94652.2786538462 99114.1137962962 58537.4357142857 35685.5880434782 82612.2618305085 83680.6462363637 [M+Na]+ 323.155 [M+H]+ 345.137 22 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Galipine C10683
M346T243 0.197731972317569 0.000411989049569454 0.00216450216450216 0.00200072501271709 0.00627572181209666 1 1 1 1.17326903925266 Sc:V_S 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 0.181855575711207 0.000366394818286522 0.00216450216450216 0.00183802190482093 0.00627572181209666 1 1 1 1.2718839925429 Sc:V_S 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 35.7629574289829 0.000432162570773703 0.00216450216450216 0.00207554548389969 0.00627572181209666 1 1 1 2.09859661192186 Sc:V_S 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 39.3341959679573 9.54401459418835e-08 0.00216450216450216 7.95808365843067e-06 0.00627572181209666 1 1 1 2.12257959851561 Sc:V_S 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 - -
M346T408 0.103146538357147 8.87794414789451e-05 0.00216450216450216 0.000672538591152034 0.00627572181209666 1 1 1 1.51345118816979 Sc:V_S 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 - -
M346T436 0.0905512795707839 0.0239062082734409 0.025974025974026 0.0466420993479662 0.0482808890714029 0.888888888888889 0.638888888888889 1 1.21998104835255 Sc:V_S 0.181121778394637 0.178176282490673 down 7406 M346T436 346.019482052641 346.018408208968 346.020507972222 436.4405 434.138 437.507 24 24 249463 89342.4170000002 9469.06800000003 663216.364799999 19793.8026315789 103661.234526316 10352.5142105263 252247.951421053 269132.262 270212.057999999 294144.26368421 287951.567399999 283693.852340425 176512.17555 337628.73845 271917.978 987751.518947366 43346.5868333334 14512.35975 71542.1818421054 82880.4270000003 3018.89260684743 7337.09199999998 76767.544734375 2876.719140625 34894.72 55667.9595789474 [592][M]+ [M+H]+ 345.012 7 13 1394 TRUE FALSE 0 0 1 0 - - - - - - 2 2'-deoxycytidine 3'-monophosphate;dCMP CPD-15392;DCMP 1 dCMP C00239
M346T45 0.243761404605525 0.0123155432246436 0.00865800865800866 0.0271607281358347 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.04418716978843 Sc:V_S 0.505197145903938 0.103624059283201 down 7424 M346T45 346.154495502121 346.153196546717 346.166031214202 44.538 41.608 65.43 17 17 4118 4134.72591304348 5148.6939 8965.10749999999 4625.76093333333 8296.19164285714 4553.13529411765 4745.88666666667 4420.94639434815 2168.348 2082.9 3369.00261116028 1252.832 782.114666666668 3280.5720762365 12894.019875 5455.03266323314 5546.76305555556 17066.7847058823 3335.74157142857 11939.4864827586 1075.0636 10059.9769449234 5814.63847910563 901.220571428572 9199.91251220703 10269.8121381487 [590][M+1]+ 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Benztropine C06846
M346T459 9.97239991613797 0.000167847900177795 0.00216450216450216 0.00105528757347077 0.00627572181209666 1 1 1 1.35991277216381 Sc:V_S 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 12.1422609344875 0.000102024934101275 0.00216450216450216 0.000741328514678976 0.00627572181209666 1 1 1 1.50052846260889 Sc:V_S 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
M347T30 51.3973909696306 7.07303347926695e-06 0.00216450216450216 0.00011712345720527 0.00627572181209666 1 1 1 2.06762314292064 Sc:V_S 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 0.133832131827553 0.000650200471084994 0.00216450216450216 0.0027929875551868 0.00627572181209666 1 1 1 1.39190107664392 Sc:V_S 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
M347T332 0.279980647722122 0.000753446422091262 0.00216450216450216 0.0031134513882558 0.00627572181209666 1 1 1 1.17578507000453 Sc:V_S 0.244608047917853 0.132550723704592 down 7437 M347T332 346.796078749786 346.79194681888 346.800458152929 331.619 329.11 339.263 20 20 1367 8315.70689655172 6286.93460869565 5101.71875 5287.47247058823 6194.08064516129 5755.2947826087 4688.33580000001 5878.6108235294 4903.03533333333 6096.85892833363 4931.90507142859 2785.44705882353 4796.67133333334 6801.53010777065 5919.02608695653 9964.66249999999 4892.94000000001 4196.9881724138 8198.61838709678 5769.00280000001 6668.33950195312 1580.472 5242.07283991033 2797.34606170654 2668.6852173913 4245.22528076172 178 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M347T343 25.60905542289 1.79120531073053e-06 0.00216450216450216 4.87481500885621e-05 0.00627572181209666 1 1 1 1.94506280053479 Sc:V_S 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 - -
M347T347 0.144507374863294 0.00215793536925858 0.00216450216450216 0.00683850300171782 0.00627572181209666 1 1 1 1.51786332296272 Sc:V_S 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
M347T382 0.313012796745205 0.0043862479637715 0.00432900432900433 0.0119179841252742 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.04974674538068 Sc:V_S 0.43982261751403 0.19905779962431 down 7454 M347T382 347.086739744936 347.083720168247 347.094578320154 382.356 372.139 385.44 27 25 32255 32227.519090909 23148.1654000001 27683.5015833333 88128.5824999998 89424.5430000002 62432.3040000001 26415.5968421052 33328.5069473684 30548.9575625 54732.6546956522 29411.0947058825 26628.2789473683 35473.8211764706 71657.0947307692 39853.6172631578 37264.8571428572 58400.639 51038.3179999999 99531.2435 52747.8057894739 16211.8168421053 13699.0303649902 75857.9210526317 49600.0319047619 69017.6586521739 45035.3421052632 [581][M+3]+ 23 15 436 TRUE TRUE 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 11 2-AminoAMP;Adenosine;3'-Amino-3'-deoxy-AMP;Portulacaxanthin;2,3-Dehydro-UWM6;14-Dihydroxycornestin;Monocerin;Mecarbam;3',5'-Cyclic;2',3'-Cyclic;3',5'-Cyclic C01655;C03851;C07026;C08564;C18679;C08483;C09953;C18661;C00575;C02353;C02507
M347T407 0.20790831122599 8.3641646317624e-05 0.00216450216450216 0.000646451175585202 0.00627572181209666 1 1 1 1.3303653814833 Sc:V_S 0.188366810042416 0.182099730087898 down 7443 M347T407 346.976111742425 346.969973793933 346.978047736067 407.366 404.75 416.698 14 14 2428 4500.5725 7817.06286046512 1552.19166666665 7936.15178571429 6234.41700000002 11006.4825 6297.75461538461 4613.0914255778 4248.32996622721 4348.35777537028 4985.3242520419 3260.95000000002 5424.58666666665 3913.45975435697 12118.3036451613 9241.53725000003 8531.16586363634 6312.57199999998 9020.3765384615 8471.10566666665 2206.37767444957 4042.91101074219 1434.6974919637 3937.96081107003 2275.51131693522 1388.96345658736 [M+CH3CN+Na]+ 282.967 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M347T408 0.227858285287616 0.00325693594409508 0.00216450216450216 0.00946879225883429 0.00627572181209666 1 1 1 1.28484818382189 Sc:V_S 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
M347T430 3.67603041442929 0.00126663843782372 0.00216450216450216 0.00456245959359483 0.00627572181209666 1 1 1 1.24748760975722 Sc:V_S 0.295692518712752 0.231438697620604 up 7455 M347T430 347.092225166769 347.084188699456 347.095223902282 430.194 427.438 440.99 20 20 18113 43975.0933333333 21379.1244117647 16955.7158823529 37996.6528142293 36088.099090909 40023.3453461538 33128.8398064516 25551.1984 25459.6488387097 47563.7078571429 26522.2841666668 27430.8017142856 32319.1507187501 47887.8472777777 5279.95066666663 17415.2116699219 7778.75 13750.4127209981 12419.1545776367 22402.8375827955 102417.20005188 77035.3956521741 78652.6917 117521.822074074 89972.4085714284 81252.462227273 [597][M]+ [M+Na]+ 324.104 56 17 83 TRUE TRUE 0 0 1 0 - - - - - - 1 (E)-1-(glycylcystein-S-yl)-5-(methylthio)-pentylhydroximate CPD-12394 6 2,3-Dehydro-UWM6;Prazepam;Bis-D-fructose;D-Fructofuranose;14-Dihydroxycornestin;Monocerin C18679;C07366;C04333;C04420;C08483;C09953
M347T456 5.50361033638074 0.000339693390054495 0.00216450216450216 0.00174168247936784 0.00627572181209666 1 1 1 1.28619649851665 Sc:V_S 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
M347T485 3.20147493550858 3.09043796443716e-05 0.00216450216450216 0.000325575978027667 0.00627572181209666 1 1 1 1.09609429266665 Sc:V_S 0.148094229633686 0.133996360556633 up 7457 M347T485 347.094913463815 347.091562574028 347.095859555225 485.022 483.634 486.93 17 17 6878 3092.11523076922 5299.26178571429 9691.49999999998 6198.62550982307 4587.43231578945 6242.99549775965 10676.9644615385 15247.0778421053 13919.6895789474 12779.4028571428 10489.635 13165.8577777778 12601.9078947368 15331.4478963216 5104.56249999998 3185.38818359375 6069.64552941177 5744.36812500001 2754.85112508138 3519.58300000001 27164.2266378964 21714.231 15572.2161026001 14876.073811849 27931.8495339786 18154.9150909091 [M+2Na-H]+ 302.129 132 12 83 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M347T501 6.21950689556385 5.03417875171206e-05 0.00216450216450216 0.000452498773577054 0.00627572181209666 1 1 1 1.37020993926609 Sc:V_S 0.151870266909504 9.31925332059145e-08 up 7451 M347T501 347.081480098333 347.080133994782 347.085046255226 500.6395 496.947 502.207 20 20 12645 2380.76297433036 2101.8703125 4203.26 6013.43331298828 3404.30319213867 9932.48220418294 9223.39279999997 11763.3036842105 14374.8701176471 13759.4617058824 12503.507368421 11877.1774444445 13591.2211764706 14314.21315 2830.68736363636 2169.47483333334 2500.55723076923 1831.78363636364 1047.42161538461 3970.87000000002 42565.5771428572 16903.1375026703 10269.8773333334 13735.5681428571 25299.8916666666 30992.0590476189 [M+K]+ 308.12 [M+Na]+ 324.095 58 12 144 TRUE FALSE 0 0 1 0 - - - - - - 1 S-8-methylthiooctylhydroximoyl-L-cysteine CPDQT-409 1 Portulacaxanthin C08564
M348T242 0.161861500212584 0.000611197960902987 0.00216450216450216 0.0026733089383692 0.00627572181209666 1 1 1 1.27415149069975 Sc:V_S 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 0.141278272493034 5.2441104492704e-05 0.00216450216450216 0.000466729799788585 0.00627572181209666 1 1 1 1.46522627588663 Sc:V_S 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 11.5038247066279 0.000120454640363257 0.00216450216450216 0.000834192897003025 0.00627572181209666 1 1 1 1.52532792637107 Sc:V_S 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 - -
M348T307 0.230939151501681 0.00373683681929984 0.00216450216450216 0.0104754388375079 0.00627572181209666 1 1 1 1.18174984745281 Sc:V_S 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 - -
M348T324 0.388466051628763 0.0012502262351558 0.00216450216450216 0.00452413353238742 0.00627572181209666 1 1 1 1.00760700779564 Sc:V_S 0.0981918398289534 0.044999064325018 down 7494 M348T324 348.104757515096 348.103312466892 348.106111496216 323.8215 320.301 327.225 14 14 20588 43525.9984828404 49888.024352941 57051.9392857142 29299.2421773275 39779.1711207799 53546.8012222222 48474.0752666668 46624.4638916016 44080.5778372628 41761.3786468506 40090.6384615384 37107.2 39512.0063333333 33988.8987272729 39036.585 37079.8637302944 63202.5542105265 35155.1038235293 28880.9463500977 39945.392203776 30060.9488888889 26869.0884761905 12175.4939662388 27771.3900000001 9292.49948730469 21219.4152941177 [M+H-2H2O]+ 383.119 93 1 18 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M348T437 0.152353133142136 0.0188577690525724 0.0151515151515152 0.038371545647472 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.09452736977645 Sc:V_S 0.171021738639471 0.160563538248051 down 7479 M348T437 348.024088645443 348.02164130155 348.026519241887 436.52 434.488 437.507 15 15 7518 3683.86750000001 1221.6420694987 19885.4632307692 2260.74026870728 3502.93753433228 1099.23327636719 7468.82662500002 9246.5491764706 7676.47999999998 8837.26094999999 8378.69374999998 8364.33500000001 5996.97214285715 10485.7200000001 7401.38666666666 25710.9252631578 2427.99877081977 1109.60283279419 3027.0646153846 2578.23999999999 463.059258094201 533.411351130559 2328.88250000001 297.415315515855 2223.61185963949 3196.37494835487 [592][M+2]+ 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic;Athidathion C15466;C18964
M348T605 0.223677941403366 1.99733192785936e-05 0.00216450216450216 0.000243091423145367 0.00627572181209666 1 1 1 1.30082210039889 Sc:V_S 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
M349T122 0.0812440605850516 0.0126541220181377 0.0151515151515152 0.0277979283571085 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.39647808060797 Sc:V_S 0.311533480928237 0.135197192023213 down 7516 M349T122 348.963524764307 348.962868330661 348.965109777631 122.3155 100.725 141.544 30 23 54123 47058.880952381 1056.73288888889 83431.7974444445 19695.3203888889 42683.1097627119 6980.8303276062 76431.9504473684 67489.8016774193 140181.381465517 141348.403968254 160996.700140845 166364.211569231 104545.914 117757.81587931 211038.621142857 986688.104210526 17398.1390769231 44992.7644090909 177547.13115 31614.4192380952 4708.66864656147 3591.00070909091 104599.629875 2503.47642857143 4956.3528281764 14725.8918918919 139 9 211 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M349T162 0.121622272627037 0.0032306205030679 0.00216450216450216 0.00941556897733498 0.00627572181209666 1 1 1 1.33354236664757 Sc:V_S 0.531860596364157 3.8026932368836e-08 down 7533 M349T162 349.089636705532 349.088047629869 349.094009283473 161.933 153.223 173.034 17 15 23580 19999.446398186 10764.1349032258 11276.927037037 10092.552631579 16744.0446 16424.1206258138 23037.3313333333 27850.3540081787 37898.0997352941 30768.9246428571 29938.272 85795.5635111111 33868.0655384615 32496.5292593149 224673.570425532 136558.146064516 46244.0707352942 65448.3916666666 24220.4914285714 154941.484333745 9518.57047598702 8367.62320137024 10028.5103149414 11328.4048008774 9608.89720975436 10729.9777750651 33 4 35 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 8 1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal;alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde;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 C19591;C19592;C04415;C05158;C05839;C06739;C07605;C16827
M349T261 0.275854786783333 0.00102046271068159 0.00216450216450216 0.00389531821087126 0.00627572181209666 1 1 1 1.12303636999103 Sc:V_S 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
M349T326 0.310075253185254 8.29264390998485e-05 0.00216450216450216 0.000643967070341426 0.00627572181209666 1 1 1 1.07048987819693 Sc:V_S 0.414795312764811 0.186663418625726 down 7515 M349T326 348.948314529157 348.945145065924 348.950611307035 326.102 324.977 341.344 15 14 2086 5066.83727272727 2594.72264753069 4769.45560000002 4012.65813333335 3820.05 3084.57714285713 2738.99299999999 1752.56639999999 2284.91218421053 1539.49666666667 3606.06491088867 1529.295 1092.83399999999 3266.49749755859 2832.02465820312 2181.167625 1964.4878452846 3206.11618913923 2963.77624511719 2798.08000000001 1365.04380000001 1780.56973702567 1841.73959859212 1261.26413399833 2979.69436645508 2418.46989658901 [M+H]+ 347.943 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M349T346 0.335156497054062 0.0054101436318601 0.00216450216450216 0.0140412933067945 0.00627572181209666 1 1 1 1.03446788701513 Sc:V_S 0.374117206744701 0.188254859358826 down 7518 M349T346 348.993556873934 348.991261277295 348.999505816901 346.361 333.126 348.36 19 19 1627 4500.76000000001 2629.30333333334 5228.23736842105 3767.67360869565 2623.53777777778 4148.96618181818 4162.93823076923 2555.12000000001 915.768800000004 2167.78571428571 1937.44800000001 2183.18785714286 2167.35428571428 2186.85287500001 2951.02691650391 2197.76 4165.40250000001 6358.26666666666 2070.64532940204 5023.02727272724 1100.97231038411 2630.9804 2645.79361979167 653.602203369141 2874.81588745117 1083.67574564616 [M+H-H20]+ 366.01 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M349T366 0.215138943299776 5.43861722953971e-05 0.00216450216450216 0.000478606457842054 0.00627572181209666 1 1 1 1.30777307212281 Sc:V_S 0.183292863969975 0.0509721874553654 down 7549 M349T366 349.182515801054 349.181729986137 349.183874636664 366.1215 357.386 374.014 18 18 8202 38346.113973999 56900.3031158447 39862.1264827586 17596.9196363637 38921.5143203735 40944.4856151234 27413.8839062499 28317.6398235294 25528.3072777778 27929.84 23118.0033333333 33033.747368421 26422.0992 15847.6727647059 37992.324 62534.1111111112 66211.639787234 95510.5788571428 84609.0173684211 52430.2220964432 15296.3826835386 15567.8322666713 21202.9015384616 6741.42009388317 13610.1785 12879.7538461539 [M+CH3CN+H]+ 307.149 3 9 33 TRUE FALSE 0 0 1 0 - - - - - - 1 lupinate CPD-669 0 - -
M349T368 0.340091272759842 0.000628189520249713 0.00216450216450216 0.00272532257917929 0.00627572181209666 1 1 1 1.04663960707891 Sc:V_S 0.0747837333162543 0.0204878194957401 down 7551 M349T368 349.22266401947 349.221323452406 349.225204063059 367.651 364.818 370.705 25 25 5126 20295.87 18154.1904761905 18610.4072727273 14318.3948571429 18339.0363157894 23348.7234285714 15799.329 16064.3706363637 14341.1550526316 13861.7244444445 13891.2157894737 13188.09375 14700.0865 16102.0301578947 17451.1027272728 9464.24473913042 18951.9696 20937.8904545454 22534.9154705883 23939.0945714286 11378.2903888889 11759.1381818182 13580.5666666666 4641.67556152344 11009.8627647058 9328.37062500001 3 3 166 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hydroxystenozole C15033
M349T374 4.63472657305645 0.00201740989197091 0.00432900432900433 0.00650361615023361 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.05288246648037 Sc:V_S 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 0.279409407258493 7.64924242041969e-06 0.00216450216450216 0.000123533163649553 0.00627572181209666 1 1 1 1.07229974380065 Sc:V_S 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 0.0833912030948058 0.000107180173536495 0.00216450216450216 0.000766961229621773 0.00627572181209666 1 1 1 1.6285756758504 Sc:V_S 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
M349T46 0.0178820969466209 0.0056570575630537 0.00216450216450216 0.0145663656961941 0.00627572181209666 1 1 1 1.70938165688091 Sc:V_S 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 - -
M350T346 0.317388386663048 0.000185187846299652 0.00216450216450216 0.00113162864290281 0.00627572181209666 1 1 1 1.11963631314096 Sc:V_S 0.126442622390812 0.118115860088378 down 7561 M350T346 350.084352296181 350.083377477491 350.087709618137 346.359 341.47 352.306 18 18 7176 12201.1962727273 16830.4938947369 25984.775 12183.8295501709 13433.8808888889 11474.2486956522 14331.4490476191 12386.7378571429 14805.1944210527 14789.3818181818 13264.4466315789 14100.6643707275 11331.4235294118 16461.5328000001 17296.7220052083 13527.6817844936 17553.7523846154 30346.3920476191 11957.7857142857 20331.3235909091 7817.5257598877 8570.77736842104 9961.43092105264 4050.71679382324 10296.3855329241 9920.25863211495 4 2 95 TRUE TRUE 0 0 1 0 - - - - - - 7 3,4-dihydroxymandelonitrile β-D-glucoside;dIMP;7-O-methylmyricetin;3-O-methylmyricetin;laricitrin;3,3',4',5,7-pentahydroxy-8-methoxyflavone;patuletin CPD-14593;DIMP;CPD-14933;CPD-14930;CPD-8605;33457-PENTAHYDROXY-8-METHOXYFLAVON;CPD-14907 5 Purine;2'-Deoxyinosine;Corniculatusin;Patuletin;Laricitrin C05325;C06196;C04527;C10118;C12633
M350T354 0.243685393623094 0.000724674686557059 0.00216450216450216 0.00302949649660397 0.00627572181209666 1 1 1 1.22487073186991 Sc:V_S 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 - -
M350T42 0.101080060010773 0.000108170221223845 0.00216450216450216 0.000771697385272299 0.00627572181209666 1 1 1 1.56090226938025 Sc:V_S 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
M351T122 0.0640396079064068 0.014128232956453 0.0151515151515152 0.0302505253813546 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.57138734507728 Sc:V_S 0.231002383086309 0.0135528538207553 down 7584 M351T122 350.961819552128 350.959551669171 350.96270902026 121.689 104.509 138.722 29 23 49209 43200.0308059701 996.943562500001 76377.8341176471 8194.62272727273 37848.6671578947 3102.55251016422 65191.8365084746 107038.479283333 126927.822403509 123815.183189655 94089.5632105264 72556.5568965517 93125.4467 107026.363983051 192394.24862069 1131107.23708475 25707.467368421 31591.5329032258 164037.803714286 10956.8592 2967.27677529075 6726.34223045493 130343.3350875 495.5476 2610.74496 18625.9150746269 [610][M]+ [M+CH3CN+Na]+ 286.946 [M+CH3CN+H]+ 308.928 139 8 159 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M351T181 11.931590371764 2.91941573181441e-07 0.00216450216450216 1.68252797837951e-05 0.00627572181209666 1 1 1 1.67226385302139 Sc:V_S 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
M351T353 0.231667341371789 0.00237358055817225 0.00216450216450216 0.00736505321257089 0.00627572181209666 1 1 1 1.24052735790192 Sc:V_S 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_1 0.173524796984351 0.00448026877542108 0.00865800865800866 0.012128602346909 0.0193705438234458 0.944444444444444 0.75 1 1.10013685494833 Sc:V_S 0.0881618305250664 1.48648398542847e-08 down 7590 M351T380_1 351.045773835465 351.043177442848 351.04692320177 379.8035 376.107 382.117 20 20 43205 16128.2467674842 8793.53090909093 8316.95915794373 196266.654800001 135817.108333334 51617.7439999999 60438.1415294119 59811.2759999998 62980.1435852051 60320.3766666665 65782.1160000001 74825.1666666667 62512.5147058823 65848.2074999997 49146.7739411765 70876.676923077 59096.7606666664 48528.2735573905 141438.466058823 13642.870010376 11866.1081818182 13466.2946153847 21650.0246785715 5998.70216471354 27870.8844444446 13547.12325 [M+2K-H]+ 274.127 [M+K]+ 312.083 23 2 83 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 N2-Succinyl-L-arginine C03296
M351T380_2 0.128889542486133 0.000315082679786373 0.00216450216450216 0.00165841364180448 0.00627572181209666 1 1 1 1.50820579611816 Sc:V_S 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 4.96958951582653 0.000148180139712194 0.00216450216450216 0.000965182217504857 0.00627572181209666 1 1 1 1.23228008906483 Sc:V_S 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 0.054255742246045 5.97669685452196e-07 0.00216450216450216 2.52300761244387e-05 0.00627572181209666 1 1 1 1.79511916948121 Sc:V_S 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 6.59518889822187 6.00786191592586e-06 0.00216450216450216 0.000106537605649382 0.00627572181209666 1 1 1 1.25948707520286 Sc:V_S 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
M352T121 0.0807704942523917 0.01567136156491 0.0151515151515152 0.032901463914044 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.33449237906761 Sc:V_S 0.300243795780224 0.251312882089784 down 7624 M352T121 351.964078549291 351.961676268857 351.96680076096 120.9965 111.187 138.053 16 14 4964 2887.03141379311 711.017560897335 17242.9283015873 826.481999999999 4187.44356932463 1197.64784869026 7466.12798 8097.6992 7015.14 13223.5384615385 7423.01651999999 10014.9833333333 14696.0547096774 9531.61057627119 33518.4727321429 106243.067589041 2933.66624098558 2874.4875 17135.0885762712 3602.99273572649 909.366585040915 887.278080610795 13068.3680013021 1511.61665562221 1218.08434737356 1838.64877388694 [610][M+1]+ 139 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Costatol C17103
M352T30 17.1606694390655 5.3918579248321e-05 0.00216450216450216 0.000475956178846022 0.00627572181209666 1 1 1 1.69708210537403 Sc:V_S 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
M352T353 0.332977123659053 0.0106407677064838 0.00216450216450216 0.0241532598183527 0.00627572181209666 1 1 1 1.04625623451521 Sc:V_S 0.0762847952715261 0.0423206317455278 down 7630 M352T353 352.071696117669 352.070755062137 352.072262031045 353.197 341.824 359.462 27 26 92422 656599.24173913 400286.612727272 526581.709655172 216778.166 349387.040916666 470026.882173913 458640.982479999 453104.884340425 451932.172543478 391945.149565216 441099.963478261 371690.616521739 404668.446956522 447718.555555556 453371.83125 214442.085 431767.889999999 609338.10323077 270979.83 512756.378250001 233411.384137931 244126.010588235 264953.938114754 37548.9148125001 277449.426666667 236650.380952381 [612][M+1]+ 49 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M352T362 5.37103442473026 0.0180701133664042 0.025974025974026 0.0370380618634613 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.00960821280675 Sc:V_S 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 0.219566722361895 0.00072313757836875 0.00216450216450216 0.00302775231797771 0.00627572181209666 1 1 1 1.18423926320493 Sc:V_S 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 0.275197496723278 0.00359784003057889 0.00216450216450216 0.0101804585413998 0.00627572181209666 1 1 1 1.17756542854023 Sc:V_S 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
M352T436 5.51168783330558 0.000197634137961947 0.00216450216450216 0.00118308786151661 0.00627572181209666 1 1 1 1.41187176588348 Sc:V_S 0.134648202541192 0.0734663147040028 up 7639 M352T436 352.149581539456 352.148533603113 352.150652299994 436.304 431.035 451.332 31 26 24043 23595.33 9457.02176470589 12019.3955 29915.625 16054.4 19947.8525925925 38714.2541428571 38849.7181818183 55483.4647959183 49568.5387142856 48264.7028571428 45102.655076923 48205.9555555556 48593.6618148149 6569.19411764705 5879.7456521739 13207.49595 15431.6048709677 4099.44294117648 18106.7425 98939.424347826 130599.076148649 64268.4686399999 60355.6584545456 84375.1421923078 86141.0414090909 [616][M]+ 7 11 112 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 10 Lomefloxacin;Valclavam;(S)-Reticuline;(R)-Reticuline;Salutaridinol;Sinomenine;Cinnamoylcocaine;Reticuline;Isosinomenine;Heliotrine C07078;C06668;C02105;C05178;C05220;C09643;C10852;C12328;C17899;C10324
M353T130 0.244699135532203 0.0101532236997439 0.025974025974026 0.0232647536616427 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.13968269280092 Sc:V_S 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
M353T210 3.71166852304296 0.00048743222012226 0.00216450216450216 0.00226780396200135 0.00627572181209666 1 1 1 1.14158314207454 Sc:V_S 0.230972821607898 0.168058598959573 up 7673 M353T210 353.119021680551 353.112540103536 353.120952358554 209.5035 194.963 217.494 20 19 3076 3744.07539035963 3434.9505882353 4407.31446075439 3875.6175 4082.30222222222 4099.93157894737 14404.3891428571 8262.25170000001 12721.33152 10368.50484 8657.84228571428 9782.67140579224 8309.3013888889 7380.86922222222 3833.92610967727 2840.16854553223 3687.67999999999 2077.9859570955 1111.13850708008 4263.56499999999 19416.3295 15741.3303773585 9822.48995652175 23754.9297674418 6887.12515789474 7493.23999999999 203 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Benzylpenicilloic;Clomipramine;Dapdiamide;Dapdiamide C16672;C06918;C20963;C20964
M353T235 0.143217214320576 0.00437407373031842 0.00432900432900433 0.0118959021159736 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.16713188055093 Sc:V_S 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 - -
M353T242 3.24925870305706 0.00128458459135529 0.00432900432900433 0.004611560623073 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.13330557058074 Sc:V_S 0.433826862102877 0.296084003224217 up 7676 M353T242 353.140402247315 353.130440462993 353.141181537911 241.998 240.608 248.402 14 14 6732 8576.81511819774 6763.74982320851 7362.62787995515 7312.73197174072 9264.47479003906 8926.86791992188 13018.7661290323 9637.06800000001 19017.2225294118 11969.9968958333 8206.27361904762 14679.295 12669.2018 27020.9109032258 4261.1277747521 9987.04041172908 8527.95493570964 5193.96203613281 2265.54778947368 4142.04087999132 17775.3173684211 26711.6230627441 42858.8805405405 23795.7594444445 36168.2655 56432.7345283019 [M+2K-H]+ 276.216 [M+K]+ 314.181 65 2 287 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Pergolide C07425
M353T353 0.300991168453221 0.000897965184803834 0.00432900432900433 0.00353444147229283 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.10136674291257 Sc:V_S 0.259642586232556 0.263585095594372 down 7663 M353T353 353.067342246585 353.066412322099 353.068343161894 353.189 336.532 359.226 29 24 57393 387596.225227273 281874.568666667 303576.167727272 103593.978823529 194779.323529412 313845.8675 201128.574999999 157118.893749999 149343.12 306646.642089844 167840.076529412 180861.72631579 179826.988235294 203387.687388888 295005.858333333 121919.01 283362.353333334 377647.239874999 168500.25 362325.473714285 80677.1266666668 80664.8835999997 64103.7820000001 267450.33022054 99114.7711785712 100259.856 [612][M+2]+ 49 5 19 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 3 Daphnoretin;Coumestrol;Pyraclonil C09216;C15095;C18613
M353T367 6.07262877708156 0.000237922889928713 0.00216450216450216 0.00134032554714513 0.00627572181209666 1 1 1 1.43410874218742 Sc:V_S 0.107637411915581 0.0923512398909002 up 7664 M353T367 353.083784050544 353.08302448906 353.08482190796 367.187 359.376 371.295 24 21 97448 90027.0416178385 63239.690625 65707.5946666664 73776.4091875 81238.5112499999 94432.2923076918 195446.210571429 157287.767857143 191991.639428572 156886.13375 152859.842457491 149926.063053131 164905.774 142390.911 63005.9124999999 65028.5028125003 58506.1301676432 25239.69 11837.4400000002 34899.5428666667 153542.612333333 265941.950526316 557767.383157895 250548.0328 479952.203210525 314438.579950333 3 13 18 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
M353T381 3.75298181838438 0.00288281626182731 0.00216450216450216 0.00858709672923833 0.00627572181209666 1 1 1 1.14271987818768 Sc:V_S 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 14.276445064977 6.97322097067638e-05 0.00216450216450216 0.000569730083059362 0.00627572181209666 1 1 1 1.66385540960321 Sc:V_S 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 0.0423994783027142 0.000645764202603693 0.00216450216450216 0.00278274409705187 0.00627572181209666 1 1 1 1.58920975126699 Sc:V_S 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 80.952370038749 1.68045383008403e-06 0.00216450216450216 4.62695449187305e-05 0.00627572181209666 1 1 1 2.17349410349518 Sc:V_S 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 - -
M353T501 5.26374029911692 0.0164164691921241 0.025974025974026 0.0342274212257142 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.09290205422386 Sc:V_S 0.688564399977207 1.468039467438e-08 up 7668 M353T501 353.091364250373 353.086873841544 353.092981868717 501.09 497.637 502.837 16 16 14012 2038.26879010882 1648.18781818181 1965.95833333333 2712.30777740479 4291.67218208313 1835.6771886489 31887.2416666667 15460.0918095238 13502.0817777778 11243.3541 7208.14800000003 7409.45799999997 11280.4398947368 2036.83315236945 1583.023 1945.45036046645 3578.46044444445 1906.80536606733 1681.00644768609 3727.35521052632 37128.3683684209 16278.7777777778 2195.90626284951 15881.7892 1578.34307692308 2251.564453125 [621][M]2+ 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M354T273 0.146496992524731 3.63647372957422e-05 0.00216450216450216 0.0003641739492215 0.00627572181209666 1 1 1 1.44681889938544 Sc:V_S 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
M354T33_1 0.151615627395908 7.51553936133956e-06 0.00216450216450216 0.000122330321107346 0.00627572181209666 1 1 1 1.48706246688258 Sc:V_S 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 12.5014686834223 2.82376442700239e-06 0.00216450216450216 6.60019848275689e-05 0.00627572181209666 1 1 1 1.57989248264835 Sc:V_S 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
M354T381 4.28176825359433 0.00492599091779094 0.00216450216450216 0.0130457076273518 0.00627572181209666 1 1 1 1.27853421110344 Sc:V_S 0.0695941765929183 1.29548260478244e-08 up 7700 M354T381 354.086946716095 354.081711007876 354.088264852086 380.968 364.513 393.288 38 26 40244 58074.284039604 42746.7926666667 27227.8650000001 13381.8300000001 45207.6164324324 17301.1666666667 72843.0825000003 71962.7266666667 71747.4223 61643.0417999998 65093.5820000001 77315.06 65691.2333333334 68054.1403499999 41428.0349999999 33930.8333333333 35914.6634 10742.19375 3013.91999999998 21231.8600000001 163894.781052631 195410.265 122609.286788462 92394.7624285714 103822.96368421 130233.668888889 [620][M+1]+ 23 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 SB;B;Pentoxazone C11741;C15664;C18592
M354T509 2.94387825316694 0.00056618781065634 0.00216450216450216 0.00252816942266866 0.00627572181209666 1 1 1 1.00078256422324 Sc:V_S 0.467298992065926 2.10102478584512e-08 up 7695 M354T509 354.002206803207 353.997976382839 354.006262073385 508.743 500.395 513.16 14 14 4953 9787.48275417752 3030.49999999996 6997.0795445596 9121.98960028754 10533.5981820913 12411.1529541016 32723.6821578947 22269.8772 18433.746 22829.07835 18155.3000689655 28537.0387741615 42753.4755882354 4929.78749999997 16458.2624468085 4784.18399999998 10706.0435655382 11141.9409677011 7691.25931351273 11737.5871734619 28850.0692089844 36807.94 10781.867368421 15391.2431034482 13026.349875 8280.3486328125 [M+CH3CN+Na]+ 289.989 [M+CH3CN+Na]+ 289.989 90 9 235 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M355T145 3.88894609747865 0.0010000576873585 0.00432900432900433 0.0038319813593131 0.0108613111173931 0.972222222222222 0.846527777777778 1 1.03446139617762 Sc:V_S 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 4.74240469324767 0.00458180531539076 0.00216450216450216 0.0123155658648946 0.00627572181209666 1 1 1 1.21385578278638 Sc:V_S 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
M355T320 0.0368129854116478 2.44044867391557e-05 0.00216450216450216 0.000278837269768953 0.00627572181209666 1 1 1 1.95600563802659 Sc:V_S 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 16.7279220252927 1.69941002242939e-05 0.00216450216450216 0.000217173517757635 0.00627572181209666 1 1 1 1.8368578624459 Sc:V_S 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 3.0623358653874 0.00675066364964269 0.00216450216450216 0.0167768253088623 0.00627572181209666 1 1 1 1.01131527777338 Sc:V_S 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
M355T419 3.28805369300674 0.000297129604167932 0.00216450216450216 0.00158572526382314 0.00627572181209666 1 1 1 1.07916798402921 Sc:V_S 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 69.1301491545772 9.94719136335053e-06 0.00216450216450216 0.000148412600074762 0.00627572181209666 1 1 1 1.96771176201613 Sc:V_S 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
M356T145 4.78210148254495 2.01716755654699e-05 0.00216450216450216 0.00024437368693822 0.00627572181209666 1 1 1 1.25290962515508 Sc:V_S 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 3.18077726793382 6.52500873402929e-05 0.00216450216450216 0.000546789220855185 0.00627572181209666 1 1 1 1.05643922596007 Sc:V_S 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 0.182173740213144 0.00133018509311807 0.00216450216450216 0.00472921529273092 0.00627572181209666 1 1 1 1.36186297907927 Sc:V_S 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
M356T32 9.52509663055258 0.000218314916959443 0.00216450216450216 0.00126752023639119 0.00627572181209666 1 1 1 1.52508746020995 Sc:V_S 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 0.252446452829511 0.0036124661871161 0.00865800865800866 0.0102071052540072 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.15804987392691 Sc:V_S 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 - -
M356T42 40.1213602108161 2.01312913447381e-07 0.00216450216450216 1.32524449554082e-05 0.00627572181209666 1 1 1 1.90031367352537 Sc:V_S 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
M356T432 3.43684297844295 0.00767498837350443 0.00865800865800866 0.0186127966805469 0.0193705438234458 0.944444444444444 0.735416666666667 1 1.02654845707632 Sc:V_S 0.407093870922876 5.52110986036964e-08 up 7771 M356T432 356.154547205255 356.152781837618 356.158889116447 431.628 418.576 444.777 20 17 3417 5836.40258789062 2498.11384615385 6560.53179041545 7988.51158473803 5770.05495707194 5589.80286754261 11326.4112763158 3177.60758333332 4425.3988095238 7700.65434693878 9265.5714549189 5616.36433333333 8442.66213989258 4330.73421052631 2765.08038461538 2311.39636363637 3390.66423076924 2107.422 2589.3665 5186.6200205485 8628.048 6889.84084210527 13735.746375 14442.94921875 18414.561904762 23538.2175 [M+K]+ 317.187 56 1 31 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M356T509 7.79192205389239 9.90434837486165e-06 0.00216450216450216 0.000148149394202606 0.00627572181209666 1 1 1 1.34153109675463 Sc:V_S 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 100.194891355499 2.39459478434583e-06 0.00216450216450216 5.91454850410796e-05 0.00627572181209666 1 1 1 2.01823563512432 Sc:V_S 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 - -
M357T146 4.98852845471007 0.00867370741135411 0.00432900432900433 0.0204896078029516 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.32085861074399 Sc:V_S 0.263188056036845 0.262102240069286 up 7808 M357T146 357.161606673316 357.155500534768 357.165699942365 145.981 124.409 151.792 16 15 7854 14958.5207845052 12975.351272583 14668.7827657064 16349.7510097728 14004.5456400553 11092.5059132296 35982.6612352941 25396.77504 41524.6978723404 47392.356 21734.9625 26116.7485714286 34698.8651851852 31549.28 10622.4395173391 11073.3445593027 781.608699999996 11357.9149165798 6151.66442108154 16141.4349003545 99583.568875 73308.2768421053 54242.5800000001 19240.4705652174 61143.7376923078 88774.0180555555 21 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tetraphenylphosphonium C11152
M357T162 5.76024851591258 0.00231529086383854 0.00216450216450216 0.0072256434975623 0.00627572181209666 1 1 1 1.23728673888404 Sc:V_S 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
M357T30 4.15089710466496 0.0118614735037602 0.00216450216450216 0.0263322024138422 0.00627572181209666 1 1 1 1.17607428550667 Sc:V_S 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 - -
M357T319 0.338281824052174 0.00420559060970104 0.00216450216450216 0.0115295883578442 0.00627572181209666 1 1 1 1.08386461323045 Sc:V_S 0.262015673809838 0.199344721620956 down 7800 M357T319 357.067022124158 357.064805894281 357.07950471327 319.238 311.322 321.365 17 17 7518 8862.34615384615 26487.86034375 18854.5522202712 17170.1249999999 19258.4042311448 13874.4540666667 19267.446 17965.3948974609 16172.869523112 9044.75052941175 19494.9643816267 14277.5822857142 19355.22 24034.4966842105 24068.7490909092 22326.3705 35650.6352941175 27989.9858823529 13595.0769230769 23186.24 27787.8016183036 21114.561050415 11549.9568421053 5225.79555555558 7089.92142857139 17764.7028023856 [M+2K-H]+ 280.151 25 16 206 TRUE TRUE 1 score{0.8464}adduct{(M-2H+3Na)+}name{Argininosuccinic acid}labid{L0109} 0 1 1 Argininosuccinic acid HMDB00052 Organic acids and derivatives C03406 2387-71-5 16950 0 - - 0 - -
M357T32 19.529052048705 8.89743262234868e-07 0.00216450216450216 3.12219101954252e-05 0.00627572181209666 1 1 1 1.72015834709728 Sc:V_S 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 0.0902925468618983 1.31499198431075e-05 0.00216450216450216 0.000181672864389442 0.00627572181209666 1 1 1 1.68492853093461 Sc:V_S 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
M357T361_2 0.0579202008542709 0.000610695517856813 0.00216450216450216 0.002672105397634 0.00627572181209666 1 1 1 1.8541300660161 Sc:V_S 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 - -
M357T384 0.107320026824175 1.50600961530478e-07 0.00216450216450216 1.11172884920988e-05 0.00627572181209666 1 1 1 1.54539255740201 Sc:V_S 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 21.0297693406305 1.97495788508774e-05 0.00216450216450216 0.000241117132450432 0.00627572181209666 1 1 1 1.75877405843877 Sc:V_S 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 10.5377064473204 8.231565313298e-06 0.00216450216450216 0.000129783635013725 0.00627572181209666 1 1 1 1.44321798008322 Sc:V_S 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 4.98521754612803 9.80738529819207e-05 0.00216450216450216 0.000721382382103684 0.00627572181209666 1 1 1 1.14840305273353 Sc:V_S 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 - -
M358T100 0.0234306904937031 0.00107407383568296 0.00216450216450216 0.00404092354755985 0.00627572181209666 1 1 1 1.82582390505499 Sc:V_S 0.300635180638944 9.00988615184964e-06 down 7822 M358T100 358.004192625162 358.0033078823 358.005475287558 100.2215 83.463 113.012 28 19 12051 21330.1152285714 2799.50481314408 33031.9244444444 10896.2401470588 22001.2703333333 2653.40681627062 25684.3082432432 27220.2625588235 29262.1687586207 46147.4737846154 49780.3463066667 30376.25609375 26711.3228571428 25883.1698125 68002.7087428571 140893.278666667 8672.40628571429 12185.5892542373 73956.7628863637 7747.74611111111 2541.2863268171 1304.357421875 3259.92 841.819239153181 1311.09251866196 1127.96884843415 88 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M358T182 11.2874892691602 0.00934596347200319 0.0411255411255411 0.0217800778077981 0.0710421667665276 0.861111111111111 0.526388888888889 1 1.28981063003591 Sc:V_S 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
M358T30 13.5366637506935 0.0018775550139871 0.00216450216450216 0.00615057517398895 0.00627572181209666 1 1 1 1.41882761019801 Sc:V_S 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 3.65637949184589 0.00769211696801271 0.00432900432900433 0.0186504885941277 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.20827839492236 Sc:V_S 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
M358T324 0.176388472397043 0.000623736589685614 0.00865800865800866 0.00271200853732758 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.36650490550151 Sc:V_S 0.168339341032052 0.111222407490524 down 7826 M358T324 358.037761668933 358.03309174867 358.045936344986 323.551 299.383 328.606 27 24 11480 14785.1142857143 20517.8176002502 19912.7857499999 10954.87975 13211.2383333333 22713.6751666666 20015.4017647059 20505.0046250001 23770.1144347827 16013.0145454545 18380.9452105263 24179.8513846153 19493.696 14438.5920000001 32761.7620625 30796.6919999999 49159.7304545455 29615.8666666666 5593.19923076924 34678.176 4317.49099999997 4568.78945454547 2728.29374999999 5383.43012695313 9368.21859615386 7314.86857142857 [631][M+1]+ 93 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 p-hydroxymercuribenzoate PHMB 1 Chlorsulfuron C05071
M358T360 0.197580171455902 2.08382363844799e-05 0.00216450216450216 0.000250170997249936 0.00627572181209666 1 1 1 1.2983929659624 Sc:V_S 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 22.09188336464 2.62062375475752e-05 0.00216450216450216 0.000290392775538965 0.00627572181209666 1 1 1 1.77068953506161 Sc:V_S 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
M358T408_1 0.220045096087308 0.00125394311873214 0.00216450216450216 0.00453202145875261 0.00627572181209666 1 1 1 1.30119767038734 Sc:V_S 0.456674023748712 1.27542050640052e-08 down 7820 M358T408_1 357.975664310822 357.973957281668 357.984072874804 408.251 402.578 409.988 22 22 14247 16972.5214285715 17968.9836363636 3988.14769230771 19137.3736153847 25980.7474285715 21837.06 45807.7353333333 45705.8727500001 24989.9200000001 14328.947368421 14496.3666666667 23732.6216666667 20108.2484615384 21532.3715444712 18985.6440000001 25124.8588333333 37346.7267142859 16192.3153846154 21727.9445333333 21562.3399230769 9194.84800000001 1975.434 3150.88443999999 4910.38263753255 9539.2254286546 12438.587871845 [M+K]+ 319.018 16 4 94 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2,6-Dichlorophenol-4-(1,4-naphthoquinone C01285
M358T515 0.184388191424451 0.000167395451721021 0.00216450216450216 0.00105413407920945 0.00627572181209666 1 1 1 1.26919867517435 Sc:V_S 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
M359T217 0.0544794988882344 0.0022299043372436 0.00865800865800866 0.00701551653544902 0.0193705438234458 0.944444444444444 0.75 1 1.52765246444747 Sc:V_S 0.77863033517217 0.139534866160118 down 7848 M359T217 358.897585553391 358.895286870747 358.900156184189 217.483 205.241 229.068 27 18 7936 4564.01011111111 93.7767413595448 3177.53999999999 1490.66041666667 1796.49973684211 153.26300209447 1128.372 6194.54096 10984.6443076923 5270.9875 6529.56470588235 12618.857862069 25648.0971153846 7631.10317391305 13570.5705652174 55760.6538 1422.09724934896 8244.35000000001 8277.16521739131 1868.08796473912 261.165804545085 185.992424704812 3629.329 1040.385 201.20036315918 141.446901957194 154 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M359T32 9.15792034313007 0.000143292927168335 0.00216450216450216 0.000942223123444133 0.00627572181209666 1 1 1 1.50495805367861 Sc:V_S 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
M359T324 0.133848528450377 6.52430088560216e-06 0.00216450216450216 0.000112472442099743 0.00627572181209666 1 1 1 1.57500101452798 Sc:V_S 0.119429118607217 0.0893710081419681 down 7857 M359T324 359.032135111349 359.031481728194 359.035610469509 324.2165 320.301 329.326 22 22 14457 19533.2311111111 22952.7234782609 24794.8578947369 10653.2341333334 22737.3472325942 20327.4 22010.658 24700.9116 21529.1450000001 17443.0015384615 19288.0098125 18550.7616666667 19421.2933333333 16357.3144705882 34783.7233333334 35307.6583561644 58187.9113043478 41657.8656 13101.1056 39689.67095 7853.0909375 4955.26546666667 5571.5520881204 9892.11671447754 4864.58379448785 5928.78 [631][M+2]+ 93 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Peonidin;Phenobenzuron;Dehydrorabelomycin;19-Hydroxytetrangulol C08726;C19090;C12390;C12399
M359T333 8.45656646029797 0.000657529870542362 0.00216450216450216 0.00281623995918635 0.00627572181209666 1 1 1 1.38556380233539 Sc:V_S 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 5.58236913092908 0.00582922499954836 0.00432900432900433 0.0149181972833457 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.12438100674441 Sc:V_S 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 7.69763111197707 0.000130449107298906 0.00216450216450216 0.000884037357856529 0.00627572181209666 1 1 1 1.47372201744784 Sc:V_S 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
M359T95 0.0421956921238482 0.0126729785779688 0.00432900432900433 0.0278237552084367 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.45831712182421 Sc:V_S 0.357816595896236 0.152371668951737 down 7851 M359T95 359.01207987672 359.010917098006 359.012730139371 95.093 82.881 110.531 27 17 32345 23151.8098 6707.83776389946 39776.883125 16693.8633835736 8950.67952 13173.5340019675 31295.69625 40815.8798235294 78432.2541594203 71402.0375555556 41089.0345555555 43798.9054864865 45494.4411428571 34667.6301176471 98352.015 376960.7413125 5852.301 13036.335714462 57190.086 17725.4882307692 4834.72253057306 3698.99163412541 9220.49748148148 3981.55290371764 3678.27261640761 4164.50982400645 88 6 208 TRUE TRUE 0 0 1 0 - - - - - - 1 D-glycero-D-altro-octulose 8-phosphate CPD-17014 0 - -
M360T100 0.0509395137297019 0.0117242421970179 0.0411255411255411 0.0260900277537903 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.48968268697206 Sc:V_S 0.234637720799105 0.204733149756352 down 7886 M360T100 360.002765850128 360.000061459958 360.003626818149 99.8985 83.675 110.531 26 17 7054 8611.89136 3273.17119764245 27568.4044117647 7399.92733333333 20590.206974026 3166.57115545505 20576.8265471698 14472.9948214286 27608.378109375 17961.3303 18143.043030303 15342.185125 16869.2411612903 14925.7728 35007.74424 100996.918974359 1713.9265 7031.44768162778 41803.8647727273 24404.3470986408 2683.18762430331 2709.06465561326 2129.58954545455 2938.70077514648 1627.41377343072 2520.79572938618 88 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M360T31 6.956724164356 1.33394775745355e-05 0.00216450216450216 0.000182363067260248 0.00627572181209666 1 1 1 1.3797806382609 Sc:V_S 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 17.2830946519788 9.91913704182403e-06 0.00216450216450216 0.000148182076493933 0.00627572181209666 1 1 1 1.67063200496399 Sc:V_S 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
M361T102 0.0265025319564025 0.00593096893155631 0.00216450216450216 0.0151095128338695 0.00627572181209666 1 1 1 1.61200162936584 Sc:V_S 0.42320132817299 0.227715560630762 down 7915 M361T102 361.010186852561 361.008570660979 361.011356915204 101.8325 91.963 109.661 18 15 17512 12382.565 2290.51046034869 34538.8026470588 6853.34777832031 11083.6181621622 2481.40026855469 10798.9873333333 23813.5847647059 46530.7774285714 23732.0970967742 41949.3635820895 25313.345483871 24937.4228235294 22095.8289189189 55573.8635428571 203986.43430303 5942.11422729492 4190.90805158944 46269.0385454545 7051.02524900436 1172.11061539189 1831.14813232422 4089.45789473684 1122.6686578566 1647.72679138184 2353.2711613395 88 3 153 TRUE TRUE 0 0 1 0 - - - - - - 1 mercuriphenyl acetate CPD-901 1 Phenylmercury C11151
M361T174 5.2993584027161 9.25585546502113e-05 0.00216450216450216 0.000692246136782783 0.00627572181209666 1 1 1 1.23122611728484 Sc:V_S 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 6.07262209806279 0.00104186225257973 0.00216450216450216 0.00395389751568106 0.00627572181209666 1 1 1 1.29842611807047 Sc:V_S 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
M361T261 2.79134602886187 0.00729254038595362 0.00216450216450216 0.0178287372255473 0.00627572181209666 1 1 1 1.00448483423948 Sc:V_S 0.191559772244658 0.149638646843539 up 7935 M361T261 361.148402088702 361.145967387056 361.159239248007 260.847 257.789 282.727 24 22 5810 68519.5587323943 9659.74996666666 12790.2257333334 11718.0285714286 14598.4013793103 5593.04200000002 17987.4880434783 20885.3204651163 25877.2855 18266.8512916667 24745.367027027 22891.3234666667 16258.7805 15750.2875 10802.9516666667 13251.6035168966 11503.6374074074 3917.48383333335 2083.939 13892.45 31011.1315789474 47110.05 28369.9117455116 28373.7521052632 24884.9966772671 27693.5192217146 [637][M+1]+ 42 2 452 TRUE TRUE 0 0 1 0 - - - - - - 1 7-deoxyloganate CPD-9981 3 7-Deoxyloganate;8-Epideoxyloganic;Neamine C11636;C11649;C01441
M361T279 0.313915009327963 0.00690023815420529 0.00216450216450216 0.0170791789429456 0.00627572181209666 1 1 1 1.0482168879458 Sc:V_S 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 - -
M361T373 10.6668688632532 4.3141202423866e-05 0.00216450216450216 0.000412702292023915 0.00627572181209666 1 1 1 1.5027011824931 Sc:V_S 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 6.48785316783953 7.13786425722296e-06 0.00216450216450216 0.000117864986056419 0.00627572181209666 1 1 1 1.31715818619691 Sc:V_S 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
M361T414 0.408480757193528 9.06280461429371e-05 0.00216450216450216 0.000682147207748086 0.00627572181209666 1 1 1 1.0068977130461 Sc:V_S 0.100336594053873 0.071772016051222 down 7942 M361T414 361.182207606709 361.181102233813 361.182797815506 414.195 413.448 416.926 21 21 9635 30452.5447368421 29241.9486666665 21975.778 30755.658 21220.038125 25437.4230526316 23277.87 22998.4158421053 26696.0111864407 27347.9123076923 23914.5259090909 25524.25 26423.4107222223 28955.9647894737 33009.4916666667 35949.9945454545 47171.3314545455 30116.3323333333 19618.0342105263 47095.757894737 26982.539150238 28343.2222595215 19517.7987213135 14131.29 18001.1957325655 21963.5411448759 [641][M]+ [M+Na]+ 338.188 55 7 216 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M361T417 0.259407331329692 0.000159383663485733 0.00216450216450216 0.00102397471672228 0.00627572181209666 1 1 1 1.10446520211305 Sc:V_S 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 - -
M361T461 20.035044461571 6.32296844542575e-05 0.00216450216450216 0.000534813956927126 0.00627572181209666 1 1 1 1.54624325934532 Sc:V_S 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 14.338399675224 0.00833040117181429 0.00216450216450216 0.0198405759056363 0.00627572181209666 1 1 1 1.42453115980156 Sc:V_S 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 - -
M361T503 0.264020812046274 0.00111356277857844 0.00216450216450216 0.00416020260176253 0.00627572181209666 1 1 1 1.16689570456883 Sc:V_S 0.301550191424354 0.14425538703054 down 7920 M361T503 361.060085127958 361.058331499019 361.0620126459 502.576 500.058 503.839 16 16 2570 1506.34000000002 1476.63736363637 1505.028 1403.51399999999 2039.76164285715 2996.01328571428 1814.90399999999 3687.60999999999 3008.78073120117 2810.01302083333 2627.8848 1885.8252 2315.25818181819 4099.40571428571 3316.84237500001 2077.89492857143 5635.04964285713 2266.704 1663.06073684211 6562.11181640625 1926.91185413707 2054.65510441707 1672.76499720982 2268.15737915039 2620.90116882324 1652.81982421875 [M+H-H20]+ 378.072 142 1 119 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Ritipenem C14295
M362T315 4.60602995656781 0.0028224107194197 0.00216450216450216 0.00844138459125347 0.00627572181209666 1 1 1 1.08361514736051 Sc:V_S 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 0.262654124396282 0.00054984511789688 0.00216450216450216 0.00247968126241412 0.00627572181209666 1 1 1 1.10234542898606 Sc:V_S 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 4.20028362328651 0.000165952345023957 0.00216450216450216 0.00104729024178565 0.00627572181209666 1 1 1 1.14734493943563 Sc:V_S 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 3.39193556844638 0.000648345343490793 0.00216450216450216 0.00278807469035159 0.00627572181209666 1 1 1 1.0249715953936 Sc:V_S 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 5.2244543014923 8.84819161291877e-05 0.00216450216450216 0.00067158288439694 0.00627572181209666 1 1 1 1.2489812757212 Sc:V_S 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 11.3290661491088 0.00016400970584824 0.00216450216450216 0.00104005507640655 0.00627572181209666 1 1 1 1.65744921260092 Sc:V_S 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 0.18342951766704 0.000537472808249817 0.00432900432900433 0.00244356837068565 0.0108613111173931 0.972222222222222 0.846527777777778 1 1.27916112608741 Sc:V_S 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 3.9353559380117 0.000176222583862666 0.00216450216450216 0.00109189771333456 0.00627572181209666 1 1 1 1.27320879397936 Sc:V_S 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 12.2297891561881 0.00119341428437577 0.00432900432900433 0.00437783829685051 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.43509233192569 Sc:V_S 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
M363T272 0.215937621671201 0.000314032662339817 0.00216450216450216 0.00165564215745706 0.00627572181209666 1 1 1 1.21181429454349 Sc:V_S 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
M363T318 0.298374933206386 0.00780651311396656 0.00865800865800866 0.0188772469520578 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.02261697905543 Sc:V_S 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 - -
M363T432 6.12374395351808 3.54906459350955e-06 0.00216450216450216 7.64218908899116e-05 0.00627572181209666 1 1 1 1.47012486553991 Sc:V_S 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
M363T458 4.36942446015591 2.41267119492978e-05 0.00216450216450216 0.000276626228037589 0.00627572181209666 1 1 1 1.29747769059512 Sc:V_S 0.346663860078694 0.270209181906893 up 7998 M363T458 363.06347605819 363.058154299979 363.067992128671 458.388 444.354 476.745 19 16 8544 8344.7056723202 11591.5162086487 9241.69752197266 4501.959125 9084.68705610795 7595.58716964722 12165.7593333333 24391.9419545455 14975.288 11849.2083333333 9595.8 11554.2334615385 15250.32 21754.8516 6551.36557186351 6496.88555908203 4629.96277777778 5952.43910845588 4429.93701889936 7370.82939801897 46450.2319444445 31750.7757894738 49404.7976818182 80347.3598571427 33297.0612 63327.4139999999 80 7 36 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Asparenomycin;2,3-Dehydro-UWM6;Prazepam C17400;C18679;C07366
M364T247 0.138204927680288 0.000285734931995308 0.00216450216450216 0.00153536818805705 0.00627572181209666 1 1 1 1.42806816704082 Sc:V_S 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 - -
M364T278 0.131732176736104 0.00134164555924416 0.00216450216450216 0.00476259868358503 0.00627572181209666 1 1 1 1.48989581444886 Sc:V_S 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
M364T344 0.363268822303723 0.00167372582217516 0.00216450216450216 0.00564648335475276 0.00627572181209666 1 1 1 1.04381171041501 Sc:V_S 0.274033329998548 0.273965485260123 down 8033 M364T344 364.113963037459 364.11217960788 364.114550123255 343.878 342.15 361.933 17 17 4579 10481.4347727273 18140.2684210526 12724.5518421053 18789.328 14919.9632272727 11744.28 15924.6389473684 7680.7842222222 11797.5228179932 10100.4727272727 8114.80064705883 11776.8930921053 15232.3157585992 8427.52671428577 29718.4695652175 20070.3134562174 23119.5920000001 16672.6090869565 15420.4461428571 23160.3885 10122.3264278836 6675.94704367898 9757.75 5591.98258463542 19902.1771692308 12757.2783395868 4 9 16 FALSE FALSE 0 0 1 0 - - - - - - 2 7,8-didemethyl-8-hydroxy-5-deazariboflavin;adenosine 5'-phosphoramidate CPD-7602;CPD-487 7 Rufloxacin;7,8-Didemethyl-8-hydroxy-5-deazariboflavin;Cassythine;Monocrotaline;2-AminoAMP;Adenosine;3'-Amino-3'-deoxy-AMP C11240;C19154;C09380;C10350;C01655;C03851;C07026
M364T412 0.301826864212056 6.04197472714873e-05 0.00216450216450216 0.000515871436943266 0.00627572181209666 1 1 1 1.18548409015976 Sc:V_S 0.230477286626711 0.137614724103065 down 8035 M364T412 364.117404675638 364.114887298772 364.118691465269 411.837 409.785 413.438 18 18 11986 13204.2927076552 16732.8161829898 24791.4825759888 13855.6538391113 13757.5567755448 10145.5375671387 16552.12 16208.0969130434 19955.3315 16206.4841176471 20452.0052631578 22534.8301707317 17859.7863 28336.2600000001 31416.9726315789 35625.5999999999 28531.0157894737 23838.4842105263 13668.9297958374 31025.1731578948 14360.6431578947 14458.5975521312 10062.9678461538 21572.4055813954 8501.28215 9177.46450000002 [M+H]+ 363.112 55 4 16 FALSE TRUE 0 0 1 0 - - - - - - 1 dihydrochelirubine DIHYDROCHELIRUBINE 2 Dihydrochelirubine;6-Oxochelerythrine C05194;C12225
M364T465 0.107251733966409 2.75192597002371e-08 0.00216450216450216 4.43210871637928e-06 0.00627572181209666 1 1 1 1.55763762176428 Sc:V_S 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 17.2297795324348 3.15875582532173e-06 0.00216450216450216 7.09988285826112e-05 0.00627572181209666 1 1 1 1.76899907642718 Sc:V_S 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
M365T242 0.208719766370376 8.45875349601662e-05 0.00216450216450216 0.000650422268493574 0.00627572181209666 1 1 1 1.08842850507023 Sc:V_S 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 0.131339100003546 4.49344547102348e-05 0.00216450216450216 0.000423663352431855 0.00627572181209666 1 1 1 1.5077094574661 Sc:V_S 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 5.31769760205379 0.000358297983218222 0.00216450216450216 0.00181377345947839 0.00627572181209666 1 1 1 1.36241675200215 Sc:V_S 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 0.202150578071421 0.000562282102704644 0.00216450216450216 0.00251484315175972 0.00627572181209666 1 1 1 1.09424575864619 Sc:V_S 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
M365T42_2 0.266306754273238 0.00149383893936031 0.00432900432900433 0.0051671269226417 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.13883350526976 Sc:V_S 0.46753262276717 4.87763101780332e-08 down 8072 M365T42_2 365.156627502624 365.155523133559 365.157253684347 42.374 39.518 46.76 26 26 71853 152409.295882353 46515.931 122116.81456 89748.769 131388.964388889 93463.1488 8485.47951612903 111553.47325 139124.3175 142267.242 151278.649375 133627.815 84254.3069230769 193966.618961538 81633.6658823529 198022.080685714 51650.4592162162 87590.929375 97841.394054054 82486.7555555555 15203.624 46162.12095 66938.63 46093.4206153846 46137.6748 53331.0849473684 [656][M]+ [M+K]+ 326.194 77 6 114 TRUE FALSE 0 0 1 0 - - - - - - 2 gibberellin A8;magnoflorine CPD-204;CPD-9936 6 N-Acetylmuramoyl-Ala;Gibberellin;Vernomygdin;Zexbrevin;Magnoflorine;Phellodendrine C02999;C03579;C09585;C09607;C09581;C17046
M366T107 0.0601455393647331 0.00542964439935731 0.00865800865800866 0.0140856860554378 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.54468975411944 Sc:V_S 0.140563523143697 1.61108124009843e-08 down 8090 M366T107 366.038463909893 366.036662834857 366.039294353303 106.834 101.909 119.891 18 18 4458 10600.48 1252.04327348982 25403.6715609756 3463.39259259259 7532.89833333333 3716.46738595674 8613.41792592593 9973.01464285715 9986.366 12442.4155405405 12340.8624193548 9669.10761538461 10774.6448 9130.374 22258.9959375 80030.4924155844 3308.91771877513 5856.32996428572 32881.4684927536 2482.7619047619 1029.95410335765 527.534972190857 7333.90666666667 1039.90946633475 615.594393253326 1953.03013642629 147 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 chloramphenicol 3-acetate CHLORAMPHENICOL-3-ACETATE 0 - -
M366T121 7.16099713334888 7.43202276941662e-05 0.00216450216450216 0.000596032003410854 0.00627572181209666 1 1 1 1.54962439005408 Sc:V_S 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 0.223864895410065 0.00179365324835006 0.00216450216450216 0.00595102010426982 0.00627572181209666 1 1 1 1.30194179482726 Sc:V_S 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 0.025805871364606 1.66988138453837e-06 0.00216450216450216 4.62100584246941e-05 0.00627572181209666 1 1 1 2.09490454061717 Sc:V_S 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 0.175819307170683 1.82514102357791e-05 0.00216450216450216 0.000229009423844242 0.00627572181209666 1 1 1 1.36096221955307 Sc:V_S 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 129.386688412103 3.02303356557638e-07 0.00216450216450216 1.72533037041172e-05 0.00627572181209666 1 1 1 2.30924480574242 Sc:V_S 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
M366T353_1 0.0225381533682739 1.01633007301741e-05 0.00216450216450216 0.000150170418005464 0.00627572181209666 1 1 1 2.06861987006848 Sc:V_S 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 - -
M366T42 0.307719235468996 0.00133080328036843 0.00216450216450216 0.00472982290425987 0.00627572181209666 1 1 1 1.08184613882159 Sc:V_S 0.38604392074391 3.35341874792677e-08 down 8105 M366T42 366.159934097859 366.15886756514 366.162075403445 42.1225 39.902 46.76 24 24 10339 28017.9428571429 8626.7715 21582.2523076923 15241.5895882353 22380.8305 16947.6227777778 5141.99682352941 20093.7590666667 23178.7388 24671.1376190476 24354.9272941176 23738.1393333333 16318.668 32371.547826087 18855.9536923077 30165.2308 10010.3910833333 17686.347 17629.9318421053 15473.5909090909 8995.34347195096 9135.46044444444 8399.56242857143 9661.945625 8063.42666666667 10163.6050666667 [656][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 γ-L-glutamyl-(S)-allyl-L-cysteinyl-glycine;chelerythrine CPD-17444;CPD-16782 4 Clemastine;Nitidine;Chelerythrine;Compound C06913;C09595;C12227;C06489
M366T424 0.341387425181549 5.57594144973899e-05 0.00216450216450216 0.000486606051566777 0.00627572181209666 1 1 1 1.00929147744993 Sc:V_S 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 3.20066343498945 0.000371785311084058 0.00216450216450216 0.00185608488425277 0.00627572181209666 1 1 1 1.04912439248127 Sc:V_S 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
M367T107 0.0803901583433796 0.00649619084179881 0.0151515151515152 0.0162605313449071 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.61287586221163 Sc:V_S 0.119034246999866 0.102910488870737 down 8120 M367T107 367.046100968437 367.045376983032 367.046766304601 106.838 100.019 119.061 20 20 20741 26751.677122807 1813.42348040956 47906.85408 5779.17407407407 11061.7625 1430.71845703125 24234.0597857143 32681.2594415584 31857.50688 29679.65325 31468.5081290323 30039.9438214286 34438.75875 25301.90848 61388.46 216300.4495 8368.05348837209 9796.95255172414 50890.4924137931 7976.34782608696 590.234988797096 677.115548758671 28148.2753142857 729.675168929562 704.57375390189 5801.89795121951 [M+NH4]+ 349.02 147 7 108 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fenthiaprop C19121
M367T236 11.1449567850403 0.000223067951422615 0.00216450216450216 0.00127994626885099 0.00627572181209666 1 1 1 1.5001737704277 Sc:V_S 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
M367T317 0.336010317509654 0.0017619245373383 0.00216450216450216 0.00587158355597685 0.00627572181209666 1 1 1 1.03540873221745 Sc:V_S 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 33.9156707222113 2.38701336503542e-08 0.00216450216450216 4.06726320764079e-06 0.00627572181209666 1 1 1 1.98547705658636 Sc:V_S 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 14.4452332182335 1.17502743459169e-06 0.00216450216450216 3.61344002976053e-05 0.00627572181209666 1 1 1 1.54225369022098 Sc:V_S 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
M367T39_2 74.2723907778657 0.0184681043163393 0.00865800865800866 0.0377294906310707 0.0193705438234458 0.944444444444444 0.75 1 1.63160831401172 Sc:V_S 0.684289086405018 6.75001465605636e-08 up 8142 M367T39_2 367.205675105496 367.199137561921 367.210649268348 39.182 33.383 45.716 15 14 107652 22199.5262767958 1086.92354545455 18551.1055119832 3823.59122580645 1884.35 19589.2677930749 34768.086 5222.91666666667 5293.09673076923 36416.0773432255 42865.9947142029 38716.6623507908 48206.9191145897 5380.38454285714 18219.4210285714 2639.00842857143 2633.60209090909 3317.46203703704 4458.95383333333 4777.14722222222 91303.879912796 4444.32261538462 260253.998336315 122796.147110566 3594.25271428571 402041.050430661 [M+Na]+ 344.208 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Oxyphencyclimine C07851
M367T469 3.96057684557908 0.00704550134680433 0.00865800865800866 0.017340163143056 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.08444431245073 Sc:V_S 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 15.4056322681869 4.35095572065087e-07 0.00216450216450216 2.09648304949559e-05 0.00627572181209666 1 1 1 1.67027898626768 Sc:V_S 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 - -
M367T510 4.23347403975956 4.7092724980439e-05 0.00216450216450216 0.000435892851995248 0.00627572181209666 1 1 1 1.06228281702557 Sc:V_S 0.317670674802311 0.0290348885882327 up 8116 M367T510 366.954603253706 366.944918281438 366.956109633551 509.6555 503.785 514.147 20 20 5126 1664.94692095588 2381.3333333333 1205.49320068359 2601.87087500004 1601.47180175781 3335.91305745443 20357.6410909092 17750.9685 17897.2623529411 14395.4744615385 13270.0482352941 18501.4946666666 20950.3419999999 4907.047068278 3130.4562857143 1497.1384 2988.60000000002 2001.66750000002 1073.67233276367 2978.90624999999 18076.7931818181 10280.1875 6805.44394999996 4933.29300000002 4019.82266666668 3787.30263157895 [M+H-2H2O]+ 401.97 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M368T236 5.79127666135124 4.64768346772924e-07 0.00216450216450216 2.1770045629519e-05 0.00627572181209666 1 1 1 1.44490966032285 Sc:V_S 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
M368T362 11.6884129070658 5.12683022015459e-07 0.00216450216450216 2.27589595051301e-05 0.00627572181209666 1 1 1 1.59115070547262 Sc:V_S 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
M368T38 6.76618211813886 8.59058741618113e-05 0.00216450216450216 0.00065797743486672 0.00627572181209666 1 1 1 1.33467472039217 Sc:V_S 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 - -
M368T437 0.162849608119644 0.00981351496431012 0.00865800865800866 0.0226274750804852 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.11313942152195 Sc:V_S 0.185838063036445 9.85137972959766e-09 down 8151 M368T437 368.000248332232 367.996608799017 368.001954810685 436.67 435.899 438.177 13 13 6493 3454.12947368421 1551.12098292301 20711.5207 2602.88696289062 4436.64285714288 1674.16454739041 7698.42833333333 9505.39252631578 10991.9232142857 10048.5926315789 10379.6562857143 8256.47009277344 6039.8112487793 9432.14012820512 10244.0935 29499.5348421053 3356.46470588235 1983.50306091309 5434.85239999999 4873.98642730713 1754.45074462891 939.24097442627 4085.62881088257 3017.61069641113 1978.39728860294 2072.93639755249 [M+Na]+ 345.012 7 2 47 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M368T478 24.7200239088952 1.86794640175192e-05 0.00216450216450216 0.000232861105871746 0.00627572181209666 1 1 1 1.79857015209827 Sc:V_S 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
M369T107 0.0826483759375689 0.00967721887786407 0.0151515151515152 0.0223746435294096 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.39869547917694 Sc:V_S 0.110886769502099 0.0191616693246296 down 8182 M369T107 369.044430894134 369.043094348339 369.045103508106 106.534 100.019 117.331 15 15 11910 8181.6877746582 1044.59029612822 24774.32109375 1627.71589355469 3275.79180556077 1479.48491617839 13276.8763333333 14514.576 16888.3571612903 16098.78288 15744.94716 16388.1848076923 17690.6537777778 13259.6128333333 30980.7191304348 127433.781339623 3952.44426801128 4243.98505901468 28876.8335294118 5790.51415384615 1079.03530782064 878.019618988037 14451.4137666667 1097.5468051049 886.812249545393 2456.86852173913 147 2 78 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M369T248 49.5147356355098 0.000430671532777224 0.00216450216450216 0.0020709223766306 0.00627572181209666 1 1 1 1.82076403394528 Sc:V_S 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 15.1817500959246 0.00698676182859816 0.00216450216450216 0.0172208299410542 0.00627572181209666 1 1 1 1.49696625390301 Sc:V_S 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
M369T31 166.784876444806 5.64490417925814e-06 0.00216450216450216 0.000103386835107455 0.00627572181209666 1 1 1 2.14200799625322 Sc:V_S 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
M369T335 0.327025131635413 0.00249582310925327 0.00216450216450216 0.00766932906270765 0.00627572181209666 1 1 1 1.05446964084192 Sc:V_S 0.322674003702351 3.43393458281815e-08 down 8172 M369T335 368.85601865659 368.851159174034 368.859253651976 334.713 330.176 339.256 17 17 1072 4559.65100097656 6367.53397222222 2445.804375 3081.82899999999 5708.52103448275 5838.76631578947 3850.41664705883 3980.44952941177 6565.93627929688 6373.31493530273 5192.06802734375 2204.54273684211 5567.14116 3744.67471428572 6505.6 8935.88849999999 5165.76283999999 4741.404 6126.72000000001 3937.85200119019 7420.97620646159 1845.35542857142 2130.60374999999 4170.10700480143 4952.21510667067 5065.60195678711 [M+CH3COO+2H]+ 307.833 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M369T362 8.64948444296101 1.02083923286604e-06 0.00216450216450216 3.34317739855321e-05 0.00627572181209666 1 1 1 1.49871321007774 Sc:V_S 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
M369T39 12.4801569999366 5.66575457167471e-06 0.00216450216450216 0.000103386835107455 0.00627572181209666 1 1 1 1.70670352957525 Sc:V_S 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
M369T400 0.152487867061081 0.00126231296201738 0.00216450216450216 0.00455525276072384 0.00627572181209666 1 1 1 1.44995198321084 Sc:V_S 0.163192420614901 1.24003752649326e-08 down 8203 M369T400 369.212170849411 369.208236359133 369.213677372484 400.464 393.167 404.628 23 23 4784 12308.075375 4839.23368421053 9544.99384615385 56784.1268108108 42245.147195122 31703.6299999999 27614.91592 32189.3843773585 31211.580475 24473.4608695651 26888.8672 28647.7455 18776.4315789474 31440.8448780488 24500.8486956522 38975.523076923 49859.8534354839 31011.0772333333 55728.9653114754 28880.7600000001 10047.255 15999.6241666667 1172.74 7610.25924682617 8859.7369712547 10067.633935999 215 1 194 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 13-(2-Methylcrotonoyl)oxylupanine C04170
M369T417 0.188335029021698 0.00114333421886228 0.00216450216450216 0.0042347233060309 0.00627572181209666 1 1 1 1.3767849237313 Sc:V_S 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 5.89715127487903 0.0090651203772298 0.0151515151515152 0.0212434961680468 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.23752385754235 Sc:V_S 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 11.1434418871047 1.08778389218738e-06 0.00216450216450216 3.47979290683663e-05 0.00627572181209666 1 1 1 1.63446013812932 Sc:V_S 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 8.92905031430695 2.90475773957542e-05 0.00216450216450216 0.000313026917911899 0.00627572181209666 1 1 1 1.36501687496564 Sc:V_S 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
M370T167 5.90752005825712 0.000362377312222752 0.00216450216450216 0.00182461244531173 0.00627572181209666 1 1 1 1.4044881911484 Sc:V_S 0.232047461675154 0.220824672462132 up 8215 M370T167 370.110566677344 370.10812539638 370.119594529091 166.594 155.41 179.01 27 21 5126 7206.50808695653 4626.74432 6877.68802642822 5813.99296000001 8244.38227058179 3690.39375 19630.9806521739 21956.2128181818 13371.3855294118 25883.0654166667 13168.6212777778 17803.443 16844.3182222222 15878.4045 5792.71000074304 2328.313 1631.25727272727 3799.82959127426 930.213428571428 6171.96112738715 29589.835625 36677.4012173913 10334.8012777778 36511.2670588235 18148.257 32947.3003414634 [M+Na]+ 347.121 27 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M370T242 10.5761590531347 5.18627029737492e-05 0.00216450216450216 0.000463365795207682 0.00627572181209666 1 1 1 1.54811866373761 Sc:V_S 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
M370T32 89.0176434235091 2.647026236169e-06 0.00216450216450216 6.31456493253124e-05 0.00627572181209666 1 1 1 2.09643879219247 Sc:V_S 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 14.2282569158097 2.84432016327246e-06 0.00216450216450216 6.63505399991951e-05 0.00627572181209666 1 1 1 1.68356250457548 Sc:V_S 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
M370T407 0.151802805396268 7.52661075609687e-06 0.00216450216450216 0.000122330321107346 0.00627572181209666 1 1 1 1.48844208213605 Sc:V_S 0.427862345361213 0.243096368599324 down 8209 M370T407 369.992015280748 369.990522950195 369.993667501387 407.275 404.816 408.937 17 17 4443 6230.45528571426 5731.39466666666 2302.71999999999 8983.52093333336 9857.57933333334 13625.9083333333 2901.26542857143 2171.14759259259 4759.67435294119 2668.86666666667 5576.74058180589 6603.39635526217 5221.98896551725 2340.23319889949 18034.4745 9697.03606666666 11982.1283 11083.0036842106 14476.5998 9875.13428571427 1715.33852132161 1248.7115834554 1195.68580627441 2172.96207682292 2271.29816612831 924.892653245192 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M371T193_2 6.11086433080244 5.2566157718427e-06 0.00216450216450216 9.81828805967683e-05 0.00627572181209666 1 1 1 1.35289867419325 Sc:V_S 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 9.80402142202823 6.02881367551456e-05 0.00216450216450216 0.000515496453694725 0.00627572181209666 1 1 1 1.57178608595001 Sc:V_S 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 0.197130911841502 0.00379924751306442 0.00216450216450216 0.0105958643829037 0.00627572181209666 1 1 1 1.23808207373694 Sc:V_S 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
M371T40 28.5807121512346 0.0010369595526885 0.00432900432900433 0.00394488408666219 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.78929025278441 Sc:V_S 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 15.1314819423808 0.000206068375106995 0.00216450216450216 0.00121450693603025 0.00627572181209666 1 1 1 1.65232189300495 Sc:V_S 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 22.3714441141594 0.000213988699525308 0.00216450216450216 0.00124918825239277 0.00627572181209666 1 1 1 1.7174626936145 Sc:V_S 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 4.7178306584929 1.90422272929146e-06 0.00216450216450216 5.07663188849879e-05 0.00627572181209666 1 1 1 1.2200021502969 Sc:V_S 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 0.0438307746805914 0.000474819216718983 0.00216450216450216 0.00222362001372105 0.00627572181209666 1 1 1 1.92425574381081 Sc:V_S 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 0.154299974295772 0.00712910747632387 0.00432900432900433 0.0175202584864423 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.22366090563421 Sc:V_S 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 4.48102502522875 0.000707302507407556 0.00216450216450216 0.00297735609723976 0.00627572181209666 1 1 1 1.21023903576684 Sc:V_S 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 99.7712735510321 2.98904052406813e-09 0.00216450216450216 1.11462666811076e-06 0.00627572181209666 1 1 1 2.21011925043719 Sc:V_S 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 0.153349041361577 0.000322454610418371 0.00216450216450216 0.00168418429795148 0.00627572181209666 1 1 1 1.27707438143555 Sc:V_S 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
M372T354 0.120891508394026 0.00409588187476413 0.00216450216450216 0.0112723041202252 0.00627572181209666 1 1 1 1.33173527320486 Sc:V_S 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 10.119882011254 0.000197512368036269 0.00216450216450216 0.00118296123841183 0.00627572181209666 1 1 1 1.48531970272272 Sc:V_S 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 20.4400884941798 0.000376368310254701 0.00216450216450216 0.00186894055562601 0.00627572181209666 1 1 1 1.71860292034276 Sc:V_S 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 - -
M372T499 0.359230285708712 5.98674744564393e-05 0.00216450216450216 0.000513018875498802 0.00627572181209666 1 1 1 1.07824011921655 Sc:V_S 0.193459993053429 7.97078300015058e-09 down 8276 M372T499 372.175605141174 372.173965982782 372.179443961438 498.751 496.135 504.759 25 25 2145 10393.71075 4995.76122222222 8174.79771428571 5752.02200000001 5572.90105263159 5844.43565217392 7214.77377777775 7276.96444444448 7445.9593 8532.98785714288 8436.18939130433 4515.67999999999 5863.56004 7841.51874999999 6871.87015384614 4643.98923809525 8613.8984375 7531.8930681818 5618.85247368423 6665.23022727273 5412.92470588236 4272.65263157895 3862.56571428571 4587.84427642822 3236.46545454546 8820.82328571429 82 1 62 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Dinocton C18922
M372T516 0.0577893345197056 5.49128302986287e-09 0.00216450216450216 1.57656404968829e-06 0.00627572181209666 1 1 1 1.83318590838001 Sc:V_S 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 0.130197113313412 0.000833946129161118 0.00216450216450216 0.0033437264383507 0.00627572181209666 1 1 1 1.59574901908575 Sc:V_S 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 0.30210596816789 0.00157452132522053 0.00216450216450216 0.00538129279669122 0.00627572181209666 1 1 1 1.06470237966372 Sc:V_S 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 22.1659009314829 8.27706580372372e-07 0.00216450216450216 3.00350193377715e-05 0.00627572181209666 1 1 1 1.78358020255507 Sc:V_S 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 31.9776393263171 0.000214166855085695 0.00216450216450216 0.0012496077991278 0.00627572181209666 1 1 1 1.81198501310013 Sc:V_S 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 4.07633716209281 0.000155240931863807 0.00216450216450216 0.00100449512158656 0.00627572181209666 1 1 1 1.12069593522436 Sc:V_S 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 - -
M373T240_2 0.145570343354886 0.000394020741782157 0.00216450216450216 0.00193585535358663 0.00627572181209666 1 1 1 1.35453899013062 Sc:V_S 0.359669541825925 0.171243645195493 down 8302 M373T240_2 373.110147234444 373.100893040606 373.113234040822 240.218 227.771 256.207 27 22 11515 56225.7268620689 12340.5365217391 8411.89185000001 12857.5225 4860.35529411765 31406.5630952381 8895.89433333333 13096.097462972 9748.79810526314 8065.00799999999 8501.80793750001 7834.254375 15032.0698 18300.3443478261 12564.3314285715 22578.7280526316 68204.472 46342.9828636364 25141.5169142857 39850.85 4394.84777777778 13525.5287475586 13557.0932922363 15188.4826136363 10474.1457214355 6968.61666666667 [M+K]+ 334.149 65 7 38 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M373T30 132.288229617296 3.29275767169379e-10 0.00216450216450216 3.51935926782763e-07 0.00627572181209666 1 1 1 2.31266949435802 Sc:V_S 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
M373T324 0.108205524784105 5.01472826615715e-05 0.00216450216450216 0.000451440736793336 0.00627572181209666 1 1 1 1.39261494441268 Sc:V_S 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 0.211220259339848 0.0013742139334635 0.00216450216450216 0.00485108801349573 0.00627572181209666 1 1 1 1.10606026127969 Sc:V_S 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 0.186382606666374 3.1754977545757e-06 0.00216450216450216 7.09988285826112e-05 0.00627572181209666 1 1 1 1.21417913836971 Sc:V_S 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 0.155261891610019 4.34411135045165e-06 0.00216450216450216 8.62731708568581e-05 0.00627572181209666 1 1 1 1.27554866700545 Sc:V_S 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 3.74464304385471 0.000148822820863553 0.00216450216450216 0.00096669055518939 0.00627572181209666 1 1 1 1.16306125486835 Sc:V_S 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
M373T479 4.54517755745311 0.00147425585028235 0.00432900432900433 0.00510991333483773 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.02723852301279 Sc:V_S 0.389821841240792 0.122022461397017 up 8289 M373T479 372.991506377726 372.988086078909 373.002176334362 479.4915 473.422 486.753 18 18 3005 9352.32264999998 3614.88565063477 1454.26447368421 6197.87093333334 2898.80927272727 10399.6437878788 41197.8365217391 28708.8023493976 32778.2112 21256.8300833333 29112.18492 28306.2630286584 26418.6047589337 4441.40799999999 6777.31581818183 3190.03683035714 4360.01108296712 5659.58933333334 3623.3403410735 3715.442 19828.8665466309 5307.41768000001 8991.21669565219 16771.1844057829 7903.31750000001 9786.49792592592 [667][M+4]2+ 120 1 51 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M373T483 3.87314254521651 1.12370513348743e-05 0.00216450216450216 0.000162302226712675 0.00627572181209666 1 1 1 1.30289093673992 Sc:V_S 0.306133387142324 2.65641630288661e-08 up 8314 M373T483 373.207153821096 373.205314109472 373.208753221259 482.7605 480.372 486.96 14 14 3332 6038.39381347656 5399.82804987981 5859.31945673625 5699.05021784856 4696.99303588867 3532.29766845703 17689.3855157895 8544.19204999999 7659.3590526316 8610.11706896552 9264.74919512197 8476.23400000002 9321.67455000004 9237.61142857142 2779.25048828125 3178.87795785757 4934.04139775815 2357.12216796875 1978.09271709736 3675.54099818638 22428.4476363636 16575.6552272727 19487.2397777778 21258.01090625 14583.3058823529 19261.45 131 5 244 TRUE TRUE 2 score{0.9793}adduct{(2M+H)+}name{Pro-Ala}labid{n00682};score{0.9128}adduct{(2M+H)+}name{Ala-Pro}labid{n00680} 0 1 2 Pro-Ala;Ala-Pro -;- Organic acids and derivatives;Organic acids and derivatives -;- -;- -;- 0 - - 2 (Ac)2-L-Lys-D-Ala-D-Ala;Emopamil C03326;C13766
M373T50 16.1786595735452 0.000465751526166159 0.00216450216450216 0.00219121276235916 0.00627572181209666 1 1 1 1.871099632 Sc:V_S 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 6.13263761737219 0.00036390644000093 0.00216450216450216 0.00183074369494691 0.00627572181209666 1 1 1 1.30330233185857 Sc:V_S 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
M373T516 0.275382225461801 0.0118361910056686 0.025974025974026 0.0262959368204167 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.40907223704438 Sc:V_S 0.315146195376077 3.49947085813756e-08 down 8311 M373T516 373.197700153837 373.194812194667 373.20004475951 516.274 509.616 537.316 29 20 7373 27157.7372142857 33129.4393898306 26265.4083870968 33166.0826666667 29214.8433333335 33656.8212307694 11672.0925925925 24384.8696249999 29500.5658 24206.825962963 24592.614074074 14655.7192941176 13784.3715789473 22120.8785714286 25422.52128 24474.4415185185 53471.2344303798 28596.9517826086 48308.2718181818 36220.9922580646 3054.80872414329 3038.55194091797 64813.291082473 8751.42477852958 3209.33247441831 29192.5630578613 [671][M+2]+ 151 3 244 TRUE TRUE 0 0 1 0 - - - - - - 1 15-dehydro-prostaglandin E2 HYDROXY-915-DIOXOPROSTA-13-ENOATE 14 Pyrethrin;Saucernetin;(+)-Veraguensin;Tanabalin;4,4-Difluoropregn-5-ene-3,20-dione;(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate;(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate;(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate;Prostaglandin;Prostaglandin;Resolvin;5S-Hydroperoxy-18R-HEPE;Chalcolactone;Andrographolide C09894;C10879;C10892;C20205;C15152;C04707;C04758;C04835;C06439;C13802;C18171;C18176;C18848;C20214
M373T539 7.54783358599521 9.1695817928569e-05 0.00216450216450216 0.000687981960042237 0.00627572181209666 1 1 1 1.4498242988515 Sc:V_S 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 9.59534154888801 0.00010287465433401 0.00216450216450216 0.000745223235369659 0.00627572181209666 1 1 1 1.4506517869432 Sc:V_S 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
M374T30 64.8067875648656 1.78417101568135e-09 0.00216450216450216 8.74020776306899e-07 0.00627572181209666 1 1 1 2.09536207228381 Sc:V_S 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
M374T314 0.336949887798278 0.00720218793576226 0.00432900432900433 0.0176555720518676 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.04689770204901 Sc:V_S 0.550473488406537 0.208188019110743 down 8333 M374T314 374.141053956448 374.136088030818 374.147507304759 313.744 299.265 322.164 22 21 16553 34875.7842857143 35557.0187499999 45973.8857142858 26472.1764705883 27134.8763571428 14814.245875 6783.57911764707 5306.8968 18459.3275999999 27792.2682352942 30364.3377777779 15041.719 12185.2533333334 26474.751 9717.02160000002 17141.9647257487 21413.5415588379 16939.4074584961 32314.8637500001 30655.5882352942 28463.0995101929 13906.8885904948 9551.29904761903 17492.7378571429 6678.50400000002 8125.03733333335 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 trans-zeatin riboside;cis-zeatin riboside;O-β-D-xylosylzeatin;1-O-feruloyl-β-D-glucose CPD-4208;CPD-4442;CPD-174;CPD-15281 6 O-beta-D-Xylosylzeatin;trans-Zeatin;cis-Zeatin;Hydroxychloroquine;Gentiopicrin;1-O-Feruloyl-beta-D-glucose C03300;C16431;C16449;C07043;C09782;C17759
M374T33 16.0097327450682 5.02120461156482e-05 0.00216450216450216 0.000451677908325689 0.00627572181209666 1 1 1 1.66480635964926 Sc:V_S 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 - -
M374T49 59.6748229609771 3.15775439460408e-07 0.00216450216450216 1.78489030852693e-05 0.00627572181209666 1 1 1 2.00464917244769 Sc:V_S 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 5.07670388554096 0.000550292154048588 0.00216450216450216 0.00248012101809516 0.00627572181209666 1 1 1 1.32883107365753 Sc:V_S 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 14.7583196572125 3.41037149214404e-05 0.00216450216450216 0.000349266007257295 0.00627572181209666 1 1 1 1.6308563716634 Sc:V_S 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 4.50902745822607 6.12773689817389e-06 0.00216450216450216 0.000107688793291226 0.00627572181209666 1 1 1 1.32454821160358 Sc:V_S 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 16.8939950001875 3.12380623392673e-07 0.00216450216450216 1.77423139576215e-05 0.00627572181209666 1 1 1 1.72075665442934 Sc:V_S 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 0.0812212774296576 0.000251859381196518 0.00216450216450216 0.00139411993631237 0.00627572181209666 1 1 1 1.64798617077697 Sc:V_S 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
M375T313 0.183750884694574 3.36071756281352e-05 0.00216450216450216 0.00034629234343557 0.00627572181209666 1 1 1 1.3025952117999 Sc:V_S 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 - -
M375T328_2 3.02718960081293 0.00239450608196821 0.00216450216450216 0.00741628240403063 0.00627572181209666 1 1 1 1.14830275641744 Sc:V_S 0.0289910292987139 2.13919132419146e-09 up 8360 M375T328_2 375.044433409391 375.043137583257 375.054574275123 328.496 312.554 333.126 25 25 11380 19640.2179374999 17698.8221052632 29316.4569 15704.9728888889 15128.32 15019.837 32164.6037037038 34360.4031818182 33467.2971428571 32836.7541666666 31887.6441818182 32199.86 32834.1753157895 30313.4477037036 26698.2057692308 14783.1948 19381.53 10854.4 9592.27014465332 5219.84999999998 51994.06875 54577.1055555555 55824.9141666666 68018.9031739129 65030.7341666668 61288.1571153846 [M+H]+ 374.037 92 4 60 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M375T33 19.1959666361998 5.18863512492172e-05 0.00216450216450216 0.000463365795207682 0.00627572181209666 1 1 1 1.8632043953724 Sc:V_S 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
M375T384 0.309675909169202 0.00254563375489745 0.00216450216450216 0.00778995732856048 0.00627572181209666 1 1 1 1.04205049437115 Sc:V_S 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
M375T509 3.79300500424985 0.000342737830743444 0.00216450216450216 0.00174970415807671 0.00627572181209666 1 1 1 1.08210232641544 Sc:V_S 0.393773218970711 2.53483221337927e-08 up 8354 M375T509 374.981248701655 374.978421977604 374.984066112197 509.325 506.967 514.787 17 17 3417 1122.66440836589 1798.84016557173 2037.41610281808 1554.91066666667 1965.61965942383 3580.23731231689 15366.68175 11192.0605714286 7174.21260000006 8484.18252631579 7862.15999999999 11302.8830526316 12007.8663157894 2528.04124999999 3330.57078334263 798.786599999996 2508.57900000002 1849.80663259406 2003.06640625 1956.7139090909 12015 6723.26874999999 3942.125 5786.7425 4031.66800000001 1923.91455950056 [M+H]+ 373.977 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M376T162 44.9530600269119 3.69072304400009e-05 0.00216450216450216 0.000368343334057523 0.00627572181209666 1 1 1 1.90100000240569 Sc:V_S 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
M376T206_1 2.85429837831073 0.00394948624167549 0.00216450216450216 0.01094369779481 0.00627572181209666 1 1 1 1.05448545663513 Sc:V_S 0.107084023133108 0.0727686562352776 up 8406 M376T206_1 376.146533246031 376.144926992232 376.148953893266 206.298 203.716 214.271 14 14 5722 7454.39091386466 7302.0670035226 5704.1922454834 6233.90457207816 5709.15653483073 6684.52279846191 9086.4670909091 10263.6815 11351.5357857143 9627.36363636365 10865.1407333333 12240.6681607143 11023.324125 11173.15596 1629.45557142857 5265.69765173871 7247.81297556559 5586.74426269531 5003.88802083333 7446.2405865009 33458.049 33373.0443703703 15159.5273548387 18477.7777777778 12054.0465267726 19649.102 145 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Haloperidol;Istamycin;Cellobionate C01814;C17982;C20888
M376T232 4.46340954401238 0.002346888360543 0.00432900432900433 0.00730044542268017 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.03966262084275 Sc:V_S 0.137133693832957 0.136949373054623 up 8393 M376T232 376.011815360373 376.011376578099 376.01361633935 232.396 229.643 236.06 13 13 2023 1930.08478546143 1072.37013485557 7677.78857142856 844.290721469455 585.166024208069 365.909935446346 3783.4125 3614.22885714286 3159.417 3638.29433333333 4827.41222222222 3329.7 3733.01733333333 3521.93785714286 903.619659423828 1043.70801925659 639.742538452148 1075.23315429688 290.411287307739 429.318196614583 11035.6792 5781.01125 1447.40722222222 2154.93545837402 3291.69705882354 4641.33187500001 106 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M376T30 5.68945533473901 0.000523394735476156 0.00216450216450216 0.00239531020046445 0.00627572181209666 1 1 1 1.32909959425877 Sc:V_S 0.910133638200876 4.07079210593115e-08 up 8396 M376T30 376.075762974173 376.071568535226 376.082555808135 29.9095 29.128 32.291 14 14 13085 1706.22949773615 3269.54666666667 3740.42966666667 1535.82 2613.996 2435.65966666667 3110.57775 1946.5635 1339.32654545455 3101.553 3908.71086956522 7357.62185748418 13897.653213501 2187.83575 4173.71947540984 1949.70138461538 3937.84730113636 4233.17760467529 4146.21246814728 2302.075325359 32958.0820563923 17564.4765043259 12181.5800743103 4773.37 20380.5078874068 9444.31099128723 [M+K]+ 337.122 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3-epihydroxymugineate CPD-7289 0 - -
M376T300 0.164371203579511 0.000569132336623342 0.00216450216450216 0.00253842522066792 0.00627572181209666 1 1 1 1.12024516691851 Sc:V_S 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 5.5479522120903 0.000145792195092527 0.00216450216450216 0.000953517887237439 0.00627572181209666 1 1 1 1.29570286349415 Sc:V_S 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
M376T334 0.122078149546897 0.000468440752630358 0.00216450216450216 0.00220247326055091 0.00627572181209666 1 1 1 1.53835007579863 Sc:V_S 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 6.10959395337599 0.00205005627850823 0.00432900432900433 0.0065764015460904 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.11909533477019 Sc:V_S 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
M377T349 12.5675112688843 0.000360550279834497 0.00216450216450216 0.00181960803530128 0.00627572181209666 1 1 1 1.60251676591792 Sc:V_S 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 - -
M377T361 2.54791909212743 0.00292815527727416 0.00432900432900433 0.00868953319298822 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.02542078471643 Sc:V_S 0.0622766969339374 0.00996118257570798 up 8424 M377T361 377.047259101244 377.046161233374 377.048596119019 361.487 358.822 367.884 24 24 15130 48159.9352631579 12158.5894736842 15099.7905882353 17635.4426666666 32482.4686000001 22799.1226666666 25661.5957894738 27946.5257142857 29810.051125 27306.8320000001 27990.915 29965.26 27415.8968124999 25798.2648 13640.8164705883 9617.35710144043 21450.1481249999 10311.6738461538 6634.63071935317 35161.8013888889 41556.768 45130.24 54842.604142857 59848.6628571428 54074.0160526314 55276.4136842106 [684][M]+ [M+K]+ 338.088 51 6 47 TRUE FALSE 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
M377T415 2.98149009903135 2.89045425083855e-05 0.00216450216450216 0.000311771290156961 0.00627572181209666 1 1 1 1.05260159640374 Sc:V_S 0.208175627974189 0.170844379542833 up 8437 M377T415 377.103539230819 377.097956964329 377.112207982132 414.85 403.298 422.546 17 15 3690 2396.07583333333 7195.17492410411 8468.31247080927 6274.58275040336 6487.35879781972 7812.7894516129 14577.5426086957 14403.8908001444 10875.8841052631 8864.69588235291 14792.7667439779 8371.03058823532 10946.7572428385 11045.3084705883 5507.26465639861 4482.94428571429 6361.08166729962 3515.570625 2938.19375 5878.69171673319 17245.7822222222 17232.9 18486.6015789474 28048.356 16542.8611764706 32815.0305 14 2 10 TRUE TRUE 0 0 1 0 - - - - - - 2 columbamine;(S)-cis-N-methylstylopine COLUMBAMINE;CPD-7846 4 Resistomycin;Columbamine;(S)-cis-N-Methylstylopine;Jatrorrhizine C12080;C01795;C06163;C09553
M377T418 0.181862198973597 0.00519700158634389 0.00216450216450216 0.0135878830956348 0.00627572181209666 1 1 1 1.42404122949633 Sc:V_S 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 - -
M378T163 5.48188374313122 0.00802240398556571 0.00865800865800866 0.0192882216070135 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.06777350517655 Sc:V_S 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 9.23526039766257 0.000584628829193782 0.00216450216450216 0.00259768750749482 0.00627572181209666 1 1 1 1.45170037168223 Sc:V_S 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 0.294338686958619 0.0215650647333505 0.00216450216450216 0.0427988632798789 0.00627572181209666 1 1 1 1.17172778039911 Sc:V_S 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 0.241333099220026 0.000178825835441641 0.00216450216450216 0.00110365110093825 0.00627572181209666 1 1 1 1.23409711601301 Sc:V_S 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 4.29769356279616 0.00153163482599167 0.00216450216450216 0.00527767604020637 0.00627572181209666 1 1 1 1.19871524623098 Sc:V_S 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 - -
M379T339 5.08104231245915 0.002799294080526 0.00432900432900433 0.00838726336602467 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.15834610514848 Sc:V_S 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
M379T379 0.107298663862508 1.69164319956069e-05 0.00216450216450216 0.000216880919155388 0.00627572181209666 1 1 1 1.60169416101866 Sc:V_S 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 14.0386573865533 0.000331011137636153 0.00216450216450216 0.00171393665299597 0.00627572181209666 1 1 1 1.63140360872914 Sc:V_S 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 32.3318344360965 6.58843990317605e-06 0.00216450216450216 0.000112915871635045 0.00627572181209666 1 1 1 1.81763618581498 Sc:V_S 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 - -
M379T475 5.04221513732759 0.000134642465584557 0.00216450216450216 0.000902619527462212 0.00627572181209666 1 1 1 1.03774914365805 Sc:V_S 0.456895234095843 1.56177577795092e-08 up 8513 M379T475 379.480107542111 379.47701744916 379.481717254539 474.783 457.704 485.681 23 20 6405 2962.46520996094 1390.34532581676 411.090000000001 5799.942 6445.93888888888 8028.17058823528 28574.6206363637 24245.2574736843 18644.5938 17704.4736842105 14044.5342592593 28804.3943448275 33692.7166842105 3370.24777777777 4075.09374999999 1112.98571428572 1100.14587097168 2505.91142857144 1233.7 2551.40878693954 6784.7848108465 6416.81517647056 7083.7825 2696.23667907715 4771.36566666666 1457.11263157895 [M+H-2H2O]+ 414.497 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M379T99 10.5754345125823 6.93034559469189e-05 0.00216450216450216 0.000567805387852213 0.00627572181209666 1 1 1 1.6124042029044 Sc:V_S 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 4.66098422769895 2.1143085233544e-06 0.00216450216450216 5.43937096478724e-05 0.00627572181209666 1 1 1 1.25755210404152 Sc:V_S 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 0.231949676240759 0.000423436030379012 0.00216450216450216 0.00204533172110355 0.00627572181209666 1 1 1 1.21487799284134 Sc:V_S 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 0.28528136119078 0.00591563169436876 0.00432900432900433 0.0150835137346982 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.16892691529893 Sc:V_S 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 6.40730626429556 0.000104845850894404 0.00216450216450216 0.000754851603775569 0.00627572181209666 1 1 1 1.33412633856592 Sc:V_S 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 8.00907637482825 5.44288641796632e-05 0.00216450216450216 0.000478623901391399 0.00627572181209666 1 1 1 1.32981244078535 Sc:V_S 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 10.3268339697944 1.62563378998523e-05 0.00216450216450216 0.000210490930273748 0.00627572181209666 1 1 1 1.49564106383533 Sc:V_S 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
M380T476 6.62485474687943 2.14686221776048e-06 0.00216450216450216 5.44886757650857e-05 0.00627572181209666 1 1 1 1.27622352155906 Sc:V_S 0.46934786445066 0.0659450528640956 up 8517 M380T476 379.977851885943 379.970151369647 379.980840177621 475.7465 458.909 490.063 22 20 3438 8218.58974358974 586.253571428573 3440.15012428977 6610.81363636364 4803.58666666667 6670.51470588236 23919.2995263158 25963.75692 35232.5662105263 19276.5363636364 15117.8571428572 38678.507704918 32846.1339555556 4289.63531250002 3327.33 1863.35112304687 2943.58540852865 4802.00461764707 2068.0175 2908.12529411765 14536.30949818 16340.3886095683 8921.86967857145 6079.82933333333 7266.44081447435 2283.913125 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M380T493 0.0628745984143797 0.000211802732452966 0.00216450216450216 0.00124012187522387 0.00627572181209666 1 1 1 1.84741501554294 Sc:V_S 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 - -
M380T99 7.51088026282118 0.000225359172218839 0.00216450216450216 0.00128869055825724 0.00627572181209666 1 1 1 1.53815155213604 Sc:V_S 0.136196448658099 0.12209030386712 up 8530 M380T99 380.139125807397 380.134907192225 380.141791526142 99.4585 92.467 105.481 16 16 4535 21315.4703314039 7982.11060791016 18773.6656537056 11905.6244537354 16306.0768148804 38238.0340065589 38673.285 30678.9401176471 35647.4339111111 44830.7421052632 32571.2358 30552.3213142857 33402.8036571429 36338.7562564102 1268.05485714286 6499.03544021234 4753.39842064436 6234.71507720947 4828.48271867706 3261.2712 50374.9695 84307.7029571429 54101.1479166667 44899.943125 38006.0163 44514.0061714286 [689][M+1]+ 88 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 chelirubine CPD-9893 2 Fluotrimazole;Chelirubine C18939;C06327
M381T139 3.29271583403655 0.0117340201302446 0.025974025974026 0.0261034767589945 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.03435113164401 Sc:V_S 0.148690993993551 0.10611669304338 up 8566 M381T139 381.151351897326 381.149399878975 381.15822254745 138.681 128.676 146.362 23 22 7043 9977.76763888889 4139.93747999999 8029.83500000001 8712.35023255814 8887.2719047619 29127.9823575701 48675.1225 65979.5907906976 55761.5055483871 67923.8444347826 57375.42 73868.995 67101.07045 71938.6676666667 5159.54666666667 13872.1006190709 38429.4810282389 1922.6304 6733.98432731628 5712.80427272727 103652.691145833 95889.2272857143 27287.3527272727 50859.1984186047 37561.3674782609 40149.7646 13 8 69 TRUE TRUE 0 0 1 0 - - - - - - 2 EGTA;deacetylcolchicine EGTA;CPD-9786 0 - -
M381T162_2 5.443888823272 0.00131632789299675 0.00216450216450216 0.00469113884145582 0.00627572181209666 1 1 1 1.23332540072829 Sc:V_S 0.0755939955077308 1.09380660103057e-08 up 8560 M381T162_2 381.114622191563 381.113227846 381.116081674012 162.0085 153.961 169.638 28 26 21530 37988.5236451613 17057.4464 46330.3614482759 34064.5933333333 39880.07075 26166.60604 111524.586 103017.078771429 90495.7903448276 99078.3461999999 97831.9181818182 105856.742105263 111034.749189189 86990.2148076922 12394.9952222222 13373.7912 14965.706 26121.9635416667 20678.3258823529 20236.1551136364 208723.670424242 254155.215375 65873.8488139534 137804.785305556 31271.159 104588.159722222 [697][M]+ [M+Na]+ 358.124 33 12 47 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Methicillin;Tarennoside;10-Deoxygeniposidic;Sweroside;202-791 C07177;C11654;C11672;C17071;C13762
M381T258 0.164742707658596 5.33788166230218e-05 0.00216450216450216 0.000472571345660292 0.00627572181209666 1 1 1 1.41437483440408 Sc:V_S 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
M381T323 0.239704104126668 0.000252222208775233 0.00216450216450216 0.00139481491466153 0.00627572181209666 1 1 1 1.3010734978529 Sc:V_S 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 6.15897525797907 7.19754566531647e-05 0.00216450216450216 0.00058289652194759 0.00627572181209666 1 1 1 1.36650715959205 Sc:V_S 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 4.54791228763049 3.02946094829788e-05 0.00216450216450216 0.000322037724856584 0.00627572181209666 1 1 1 1.27097383045829 Sc:V_S 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
M382T162 3.88724162632679 0.0032954260225422 0.00432900432900433 0.00955470376005639 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.16733887219764 Sc:V_S 0.181879135575914 0.174746110012201 up 8594 M382T162 382.118076489594 382.115991149632 382.123282121391 162.1415 154.994 169.263 24 23 6151 12932.8065757576 3258.88 11961.3264444444 6494.50222222223 5435.74429411766 10578.1568776724 20928.8214545454 20304.1407096774 18631.9194782609 13707.9157894737 26497.1592131148 20868.0926086956 23094.435 22016.4945 7244.0261328125 1757.319 6062.45756 1416.99314285715 8545.45289815267 3584.82852631579 48478.0923902439 40169.25 20248.1413448276 26587.8795 11300.6466666667 25889.7929268293 [697][M+1]+ 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 7 Rabeprazole;Penthiopyrad;Dimefline;Rabeprazole;Clethodim;Acrinol;Sulfometuron C07865;C18482;C12717;C07864;C18609;C12677;C10955
M382T260 0.174020249188206 0.000471322232029651 0.00216450216450216 0.00221190045421519 0.00627572181209666 1 1 1 1.35771155825356 Sc:V_S 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 0.225654193077121 0.0257582817268993 0.00432900432900433 0.0495424974228072 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.29241187723497 Sc:V_S 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 30.8013420424929 9.17032988730771e-07 0.00216450216450216 3.14492486541128e-05 0.00627572181209666 1 1 1 1.93556563811924 Sc:V_S 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 0.100783259699809 0.000226593546167478 0.00216450216450216 0.0012932331661607 0.00627572181209666 1 1 1 1.57569568915962 Sc:V_S 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 - -
M382T353 0.101198868370267 0.000558179477278467 0.00216450216450216 0.00250311363352719 0.00627572181209666 1 1 1 1.42225488928032 Sc:V_S 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 4.74965875158246 2.03770880637894e-05 0.00216450216450216 0.000245939872922402 0.00627572181209666 1 1 1 1.25329664638925 Sc:V_S 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 282.676381174364 7.33267553374736e-05 0.00216450216450216 0.000589673503763801 0.00627572181209666 1 1 1 2.45596532656833 Sc:V_S 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
M382T441 3.64031549886471 0.0120518174299131 0.00432900432900433 0.0266591190072413 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.00368833641381 Sc:V_S 0.275034864727896 0.274224066221972 up 8599 M382T441 382.169814528695 382.168260376908 382.172637747492 441.428 421.889 443.636 15 13 7754 11912.8885345459 6058.93993021647 3631.87546666666 6972.075 8376.0616607666 8460.57955932617 15894.3803225806 8371.33436363634 13605.0410958904 7711.5125263158 10383.069 12077.0668250775 8093.63826315788 14155.8124847412 7024.18553801506 7753.02072038322 6466.22653125 5298.79241549584 1630.50333333334 6615.34147745768 11220.0809210526 14494.3746381487 28313.193375 13897.28375 51512.5989705882 57257.2256385543 [M+NH4]+ 364.142 96 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M382T479 25.4138244966963 0.000899329508966432 0.00216450216450216 0.00353675868892996 0.00627572181209666 1 1 1 1.75961398968365 Sc:V_S 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 - -
M382T480 13.0904175221123 1.22839429773752e-05 0.00216450216450216 0.000172960859383234 0.00627572181209666 1 1 1 1.52841783126461 Sc:V_S 0.642224251112528 4.48907721938818e-09 up 8579 M382T480 381.974784545878 381.972742421225 381.985509376935 479.5555 474.436 488.26 24 24 6389 4254.72153846154 2697.7914347826 4943.17499999999 6547.50434782609 4527.51944444444 13012.0161521739 15912.4069565217 31938.0650000001 44067.0559999999 49177.9563928571 48103.3493333334 93271.4287068966 101872.221818182 16635.7744761904 6729.97827586207 1307.38 5072.22219613882 6104.04545454545 3472.72071785762 3798.45 59742.2377 68139.6314307693 24486.299576923 13492.8752857143 19621.668 30180.9857142857 [698][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M382T498 0.0989600362051997 2.10729483491952e-05 0.00216450216450216 0.000252295981406811 0.00627572181209666 1 1 1 1.57207428758489 Sc:V_S 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 0.192243385976296 8.58296639720963e-05 0.00216450216450216 0.000657822268135552 0.00627572181209666 1 1 1 1.33077480199477 Sc:V_S 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
M383T372 6.36119388009608 0.000196044571169957 0.00216450216450216 0.0011783722000231 0.00627572181209666 1 1 1 1.35198558017466 Sc:V_S 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
M383T390 0.183353020389983 0.00210813537065668 0.00216450216450216 0.00673149037284372 0.00627572181209666 1 1 1 1.2333024764663 Sc:V_S 0.369989042967655 0.159055542646371 down 8630 M383T390 383.228655165576 383.223907433805 383.230964824894 390.389 369.662 391.998 16 14 3917 8434.71353488372 5059.63816642761 2231.9385 6034.20647368419 5075.28373209635 3838.78182779948 3639.26000000001 3287.09200000001 5913.284962972 7521.62348 4204.76538461538 2723.3368888889 4387.48692307692 6671.80673217773 12163.47 4870.97743733724 19352.7758421053 5147.63046646118 3980.08118393842 18028.0521951219 5070.26628766741 3587.71036202567 4393.30769230772 6569.34992980957 5051.55125935872 3508.33846153846 95 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M383T39_1 16.9487360366053 0.000155569238235981 0.00432900432900433 0.0010055126629689 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.79750915561011 Sc:V_S 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
M383T417 5.42505307137709 0.000229124155374385 0.00216450216450216 0.0013032475542993 0.00627572181209666 1 1 1 1.39576147818706 Sc:V_S 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 40.0442681301304 6.654660235618e-05 0.00216450216450216 0.000553707292216284 0.00627572181209666 1 1 1 1.94274727895853 Sc:V_S 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 - -
M383T481 7.96746196065168 1.83563346706432e-05 0.00216450216450216 0.000229693477487412 0.00627572181209666 1 1 1 1.37571684104044 Sc:V_S 0.55830021268284 1.55312716697022e-08 up 8607 M383T481 382.975374391346 382.972170429171 382.983369608828 481.123 473.766 510.718 28 23 5774 8894.07999999999 4881.38371058873 4678.67703021014 10817.7885714286 7146.20899999999 13405.7579310345 35087.0627924528 34372.0568749999 46133.6496551724 49931.3197741936 46938.8333947368 53983.3824545454 109220.646343284 15830.6360869565 6621.87304761906 3386.215125 5139.24726632925 6512.43384615384 1791.73111111111 5486.66625 66910.7191578948 69049.2313225806 23260.3318 18146.5535555555 17668.9756521739 24074.8648 162 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Fluopicolide;Methoxychlor C18464;C11043
M384T31_1 44.2894471045902 6.89266950411469e-06 0.00216450216450216 0.000115590012273598 0.00627572181209666 1 1 1 2.12199589113677 Sc:V_S 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 6.70260831353807 8.63046922640033e-05 0.00216450216450216 0.000659314013611362 0.00627572181209666 1 1 1 1.27667259946273 Sc:V_S 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 - -
M384T372 5.63954793816607 0.000220248823292331 0.00216450216450216 0.00127552365802419 0.00627572181209666 1 1 1 1.31397030491519 Sc:V_S 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
M384T374 15.7266943611883 0.020779743424266 0.0151515151515152 0.0415065313352184 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.20017596735203 Sc:V_S 2.14604779912349 2.21575500157621e-08 up 8654 M384T374 384.149190043586 384.147477012582 384.161360035765 374.09 370.963 377.427 15 15 78659 7879.90181818182 56006.3583374023 67713.5115966797 57946.1817918257 5139.89142857143 40910.3301577361 14089.8738888889 8864.26749999999 10057.974 14820.2166666667 8898.12111111115 6770.63027777777 268698.500313895 8837.86103225807 54073.0048721977 4257.68626666669 9788.33394736842 7836.45142857143 7483.79682352938 11670.6545454546 384982.38180542 272464.284640225 409629.423177546 687311.677001953 8581.1933125 476302.949440696 [M+CH3CN+H]+ 342.116 3 5 268 FALSE TRUE 7 score{0.9477}adduct{(M+CH3CN+H)+}name{Sucrose}labid{S0033};score{0.9469}adduct{(M+CH3CN+H)+}name{D-Maltose}labid{S0143};score{0.9178}adduct{(M+CH3CN+H)+}name{Isomaltose}labid{S0341};score{0.9083}adduct{(M+CH3CN+H)+}name{Trehalose}labid{S0313};score{0.9073}adduct{(M+CH3CN+H)+}name{Cellobiose}labid{S0331};score{0.8787}adduct{(M+CH3CN+H)+}name{3.alpha.-Mannobiose}labid{n01632};score{0.8448}adduct{(M+CH3CN+H)+}name{4-O-.beta.-Galactopyranosyl-D-mannopyranose}labid{n01620} 0 1 7 Sucrose;D-Maltose;Isomaltose;Trehalose;Cellobiose;3.alpha.-Mannobiose;4-O-.beta.-Galactopyranosyl-D-mannopyranose HMDB00258;HMDB00163;HMDB02923;HMDB00975;HMDB00055;-;- Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;-;- C00089;C00208;C00252;C01083;C06422;-;- 57-50-1;69-79-4;499-40-1;99-20-7;528-50-7;-;- 5988;10991489;439193;7427;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
M384T479 7.38549131648797 4.91843270082062e-06 0.00216450216450216 9.41791746963323e-05 0.00627572181209666 1 1 1 1.43959329478594 Sc:V_S 0.332791319830206 0.0975278755956447 up 8640 M384T479 383.974071885949 383.969235150599 383.975611918485 478.712 475.831 483.81 13 13 2230 4804.25030953544 2274.67693194221 3332.66192626953 4295.96405707465 5627.27783464704 6762.51617431641 17271.6316363636 15307.4115789473 22345.428 15775.1265454546 14246.949 23190.2202093023 22950.74625 6299.72024000001 3596.48845775707 1843.01816656651 2587.44130325317 2893.55250379774 1997.3310480891 4481.03294578759 18375.7603207547 31681.0843 8437.71428571431 19251.8962 7857.54243243242 9805.87064715129 [M+K]+ 345.01 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 8-Bromoadenosine C11266
M384T499 0.292299990297966 0.0148731595098381 0.00216450216450216 0.0315013036132529 0.00627572181209666 1 1 1 1.16261624871457 Sc:V_S 0.344944600697957 0.244125570864298 down 8638 M384T499 383.867798893427 383.864336388436 383.870095574306 498.937 493.015 502.957 14 14 698 904.020000000002 620.345045301649 630.005316840278 1165.48795572917 498.316600000005 1090.10891384549 633.063333333334 684.961048473011 684.368714285709 333.72060324929 803.463857142855 519.807000000003 496.827599999999 1044.1625 1117.31033333334 662.450909090908 619.639587402344 772.476222222222 1361.14142857142 1417.8691 66.6415252685547 551.850813432173 909.72467719184 196.805202907986 970.737777777783 683.904375000003 82 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M385T249 9.66275642940612 0.00911796398023669 0.00216450216450216 0.0213418081854754 0.00627572181209666 1 1 1 1.21253253248208 Sc:V_S 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
M385T313 0.242481021564792 0.00117660082025049 0.00216450216450216 0.00432831534533323 0.00627572181209666 1 1 1 1.19425408914275 Sc:V_S 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 0.269475240553172 0.00981860823057989 0.00865800865800866 0.0226347797974368 0.0193705438234458 0.944444444444444 0.75 1 1.07738138488638 Sc:V_S 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 0.263921311652274 0.0010435724046673 0.00216450216450216 0.00395910963590623 0.00627572181209666 1 1 1 1.18429773847305 Sc:V_S 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 5.56944135727045 2.51166900150467e-05 0.00216450216450216 0.000284760775802222 0.00627572181209666 1 1 1 1.36426232089324 Sc:V_S 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
M385T381 0.375330794797193 0.00157121928040357 0.00216450216450216 0.00537313120410262 0.00627572181209666 1 1 1 1.05513032337493 Sc:V_S 0.220689516012288 2.30417929526029e-06 down 8692 M385T381 385.254660236808 385.250931391937 385.255988638587 381.372 365.226 396.763 30 26 6077 16972.6079508197 23755.5681034483 11445.3904736842 29309.5184883721 17968.5015384616 12154.4123076923 27149.8326399999 22137.0854444445 24314.2432727272 28533.9725 29835.9904 21106.9840909091 26217.8209090908 38784.2855849056 31360.7996896552 33662.0663513513 32895.4909090909 36541.3617391304 22285.8164358974 30355.6558333334 33400.2900000001 19624.71392 15634.496 20949.1498484848 41267.9448428571 13941.785 [M+Na]+ 362.27 23 2 55 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M385T40_2 138.690287951499 2.70706531198509e-06 0.00216450216450216 6.39095720341541e-05 0.00627572181209666 1 1 1 2.32772104472131 Sc:V_S 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
M385T415 0.293153512843666 0.000269229514660957 0.00216450216450216 0.00146815000179447 0.00627572181209666 1 1 1 1.08093917269999 Sc:V_S 0.231750742722396 0.181333765412268 down 8684 M385T415 385.170687455071 385.167486494546 385.172107390201 415.466 410.196 430.685 20 20 4530 12206.1004342105 5597.92472727274 17866.1617391304 13812.7021234568 2750.61333333333 9121.27101754385 9885.55166666668 12768.9955555555 10426.83516 14979.9284444444 8227.39814285713 13174.96125 13287.1783225806 16405.6433333333 20987.9058846154 26613.7951764706 35615.3642857144 12322.7314285714 17642.61 14614.0714285714 9857.97575683594 9626.90346679688 12006.7982201209 8101.42185974121 10395.8895987052 9304.87497887245 [M+CH3COO+2H]+ 324.141 [M+Na]+ 362.181 [M+H]+ 384.163 14 2 126 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M385T510 8.40176890138695 7.6914223041661e-05 0.00216450216450216 0.000611827144993781 0.00627572181209666 1 1 1 1.45108630641867 Sc:V_S 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 - -
M386T29 30.2770126003872 8.27325115617372e-08 0.00216450216450216 7.5889358472033e-06 0.00627572181209666 1 1 1 1.89711447313761 Sc:V_S 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 - -
M386T354 0.359536662182963 0.017298197104647 0.00432900432900433 0.0357865393910496 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.03106391822539 Sc:V_S 0.137081632530068 0.122962925803472 down 8707 M386T354 386.128452655177 386.126459384935 386.130318767879 354.457 350.85 357.764 17 17 11629 15410.792 13730.2226086957 9226.48296296296 18148.2448484849 20617.0583571428 17673.9114285714 10240.9993636364 10543.728 12366.5414030656 10871.901 9773.78629203465 10889.2395 9122.43789473684 13204.0431851852 12978.535 29902.9631108823 19639.7268070176 21246.68 18553.9096774194 19553.9382127659 12891.5936001864 8537.27895100912 11712.451581872 1622.62001927694 17362.5926593283 12153.7835582386 49 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Tepoxalin;Ciprofloxacin C18362;C13993
M386T39_2 34.2074129956758 1.17712641949331e-06 0.00216450216450216 3.61344002976053e-05 0.00627572181209666 1 1 1 1.82298621258165 Sc:V_S 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 - -
M386T407 0.293871607071124 0.000729551703306342 0.00216450216450216 0.00304268867533617 0.00627572181209666 1 1 1 1.11077113306253 Sc:V_S 0.291221953457894 0.105899402031871 down 8696 M386T407 385.971343556038 385.968944013549 385.974205683221 407.4675 404.816 408.515 14 14 2536 5617.94402058919 4464.59343750001 2537.47594960531 3889.2508888889 5744.26392857144 7986.57450000001 8125.64199999999 6850.35400000001 3878.90208333332 5119.81032307943 4782.32331986861 5084.97272727274 5376.88408406575 2839.45837402344 6412.61250000003 4334.74685714284 10213.2053181818 3551.44166666664 6690.02133333332 4508.21140000001 3429.86991577148 2252.94117736816 716.065077348189 2167.45661808894 2041.26299216531 1151.63864413175 [M+3Na-2H]+ 319.018 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 2,6-Dichlorophenol-4-(1,4-naphthoquinone C01285
M386T509 5.39811628715923 0.000132818299398164 0.00216450216450216 0.000894868049297542 0.00627572181209666 1 1 1 1.24801175773532 Sc:V_S 0.347324991377458 0.0178102285157403 up 8695 M386T509 385.968249583283 385.96320112903 385.971038505055 509.276 499.674 514.787 20 20 3417 1599.10650295681 1298.62285714284 797.9434320359 1588.06342857144 1333.51539999999 1499.74685668945 12853.6905882353 12925.3907894737 11425.6821714286 9235.71105882357 8467.27055555554 11250.1970588235 14725.2088421052 2772.11025000002 2605.54799499512 1189.65899999999 1946.86666666667 1605.215660544 527.660636901855 1597.87111111111 12777.09552 11330.9882142857 4737.90315789472 6121.71344444443 3493.73062499999 2872.16137931035 [705][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M387T145 141.34846128132 9.99567240591584e-05 0.00216450216450216 0.000730453690258867 0.00627572181209666 1 1 1 2.27880128634959 Sc:V_S 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 4.97632964264124 0.00116057461122131 0.00216450216450216 0.00427873179809624 0.00627572181209666 1 1 1 1.22956927775882 Sc:V_S 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 5.64766594244246 8.32424237254201e-05 0.00216450216450216 0.000645061872786452 0.00627572181209666 1 1 1 1.27603245738859 Sc:V_S 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 25.8812496368315 2.64785277854717e-06 0.00216450216450216 6.31456493253124e-05 0.00627572181209666 1 1 1 1.75459434575795 Sc:V_S 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
M387T279 0.222552558211852 0.00814284350872112 0.00432900432900433 0.0194940767933281 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.07728332986237 Sc:V_S 0.433267391755359 0.151389303371455 down 8745 M387T279 387.1322130672 387.12964637907 387.136029818238 279.117 277.473 280.702 19 19 14353 19632.073 15346.9258484848 44333.5602142858 11540.5765116279 12372.352 13826.1581818181 28737.6894000001 29034.8247272727 12682.9870909091 15615.3879473684 11473.8511764706 10751.6425294117 13100.3378947368 12503.9960295025 26206.1111052632 15771.9744444444 15646.9395789474 39940.3747368421 5904.62109375 65231.4599999999 10271.6774285715 8940.60744803292 5403.67600681471 15256.2270295516 8365.58472373269 9828.17145647321 45 5 252 TRUE FALSE 0 0 1 0 - - - - - - 1 1-O-sinapoyl-β-D-glucose 1-O-SINAPOYL-BETA-D-GLUCOSE 5 1-O-Sinapoyl-beta-D-glucose;4-O-beta-D-Glucosyl-sinapate;Funebrine;Enalaprilate;Callytriol C01175;C02919;C10145;C11720;C17005
M387T313_1 0.282991279600568 0.00150129990774979 0.00432900432900433 0.00518835479583019 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.01524009230378 Sc:V_S 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 - -
M387T35 107.950866634409 6.14769784571844e-06 0.00216450216450216 0.000107878333689719 0.00627572181209666 1 1 1 2.12589167310838 Sc:V_S 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 9.95443736230337 1.41765762932879e-05 0.00216450216450216 0.000188332211842018 0.00627572181209666 1 1 1 1.50704072799565 Sc:V_S 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 0.0678914025854363 6.88082390511731e-05 0.00216450216450216 0.000565763874688916 0.00627572181209666 1 1 1 1.6088747565832 Sc:V_S 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 46.251124553948 0.000804547887061855 0.00216450216450216 0.00326287323497283 0.00627572181209666 1 1 1 1.82695145465133 Sc:V_S 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_2 104.072359570497 9.7011902262526e-05 0.00216450216450216 0.000715538855019146 0.00627572181209666 1 1 1 2.17953068027035 Sc:V_S 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 15.2699321468322 4.42609198268168e-05 0.00216450216450216 0.000419564389059933 0.00627572181209666 1 1 1 1.6853099012322 Sc:V_S 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 0.135583681746949 0.000524763121806791 0.00216450216450216 0.00239877139311137 0.00627572181209666 1 1 1 1.38467681713751 Sc:V_S 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 54.2695523348716 2.77531409044185e-05 0.00216450216450216 0.000301899058703895 0.00627572181209666 1 1 1 2.03943439432068 Sc:V_S 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 12.3427792543342 5.67602467243594e-06 0.00216450216450216 0.000103386835107455 0.00627572181209666 1 1 1 1.64050165665606 Sc:V_S 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 13.0296003756148 0.00301409509597502 0.00216450216450216 0.00889699122354465 0.00627572181209666 1 1 1 1.36473759470112 Sc:V_S 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 0.216169927618815 0.0025630407299126 0.00432900432900433 0.00783774880192794 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.02702402262735 Sc:V_S 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 169.940389392611 2.14407449791477e-05 0.00216450216450216 0.000255140525020081 0.00627572181209666 1 1 1 2.2241693228355 Sc:V_S 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 5.96286928573862 0.000806613599384584 0.00216450216450216 0.00326674339922995 0.00627572181209666 1 1 1 1.16644701190272 Sc:V_S 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 20.3348159576783 9.86704237356978e-06 0.00216450216450216 0.000147967879063852 0.00627572181209666 1 1 1 1.72985713955638 Sc:V_S 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 31.4627264935347 1.00416362953934e-06 0.00216450216450216 3.30698929761738e-05 0.00627572181209666 1 1 1 1.89139877442073 Sc:V_S 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
M389T260 4.52203644887829 0.000383157542717643 0.00216450216450216 0.00189117683867814 0.00627572181209666 1 1 1 1.23323565551805 Sc:V_S 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 11.0148370906481 0.00237975783503999 0.00216450216450216 0.00737939473853892 0.00627572181209666 1 1 1 1.70709779827982 Sc:V_S 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 0.223170027620738 0.00221984738981155 0.00216450216450216 0.00699070823813899 0.00627572181209666 1 1 1 1.27927928271188 Sc:V_S 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 4.33077595420992 0.0052870870439739 0.00432900432900433 0.0137614085401818 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.28370457442838 Sc:V_S 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 5.6790231456279 0.000217258259286941 0.00216450216450216 0.00126325685184796 0.00627572181209666 1 1 1 1.14623892694824 Sc:V_S 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
M389T499 7.63813631948767 0.00273597534574063 0.00865800865800866 0.00823313594570581 0.0193705438234458 0.944444444444444 0.75 1 1.39183114270036 Sc:V_S 0.394667825328483 1.86661316101219e-08 up 8792 M389T499 389.018717615076 389.017475104009 389.020030072791 499.111 488.743 508.519 24 19 8296 10193.4663333334 9224.71857142855 4798.14853961651 11261.6986666666 10101.9111993963 11016.6578209918 39123.7888695651 46694.3710526316 35934.0678947369 36754.9000606061 31423.123840332 30162.5105761719 51056.3086666666 5281.60211764706 6783.68105882356 6420.4758981558 14622.366 6284.38852631578 3642.3545882353 3084.99099999998 100917.553 94215.6391666666 32613.0714285715 36816.9266666667 2197.726 15662.9744761904 82 10 143 TRUE TRUE 2 score{0.9979}adduct{(M-2H+3Na)+}name{Thymidine 5'-monophosphate}labid{n01509};score{0.9966}adduct{(M-2H+3Na)+}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 glutathioselenol CPD-13909 1 Dehydrogriseofulvin C18838
M389T513 0.0384691488932148 3.18653607898456e-08 0.00216450216450216 4.83152311005954e-06 0.00627572181209666 1 1 1 1.96036351052302 Sc:V_S 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 11.607503775268 3.6933785143157e-06 0.00216450216450216 7.83809588317864e-05 0.00627572181209666 1 1 1 1.57713892864539 Sc:V_S 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
M390T260 4.28084198268294 3.52467154083527e-05 0.00216450216450216 0.000357545843879208 0.00627572181209666 1 1 1 1.27779202541015 Sc:V_S 0.104995201937052 0.039356513912371 up 8840 M390T260 390.180137177642 390.176266209983 390.182232434289 260.4985 258.404 263.861 22 22 11497 11118.12576 21035.46924 22312.1020740741 16651.5714285714 12121.2671923077 12982.5612499999 30506.3411153846 35349.2306060791 31264.749 34152.4886296296 29888.9923636364 35747.495094631 40035.4757333334 30526.4584470003 11717.3361904762 8338.96588235294 20992.58 9545.37009523809 7697.99152166193 12244.0695454546 51874.5373125 43523.9196774194 93914.4257499998 53457.3228461538 78223.9132916668 63981.72768 [708][M+3]+ 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Balofloxacin;6-Hydroxytryprostatin C13906;C20513
M390T31 8.32926686557041 0.00152829714205615 0.00216450216450216 0.00526771899711352 0.00627572181209666 1 1 1 1.5388338087415 Sc:V_S 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 0.0576469871820453 1.51477073633412e-05 0.00216450216450216 0.000199878333861731 0.00627572181209666 1 1 1 1.74986241302748 Sc:V_S 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 - -
M390T316 3.68108832662164 0.00177495309205471 0.00216450216450216 0.00591083101544819 0.00627572181209666 1 1 1 1.20169315041664 Sc:V_S 0.338627251557943 0.242945234475266 up 8839 M390T316 390.175716230791 390.164137639211 390.177019853018 316.3715 309.057 319.437 18 18 8758 9086.43636779785 8278.26299999996 19121.8683157895 9419.99866666666 7245.85611979167 7128.05579576994 8369.75626229508 5359.36816666667 11921.0791304348 11254.98 17657.7988235294 11515.77075 10968.858682251 8737.582 6539.94800768401 1546.125 8968.99 3083.69099506579 4185.09120347765 8534.46230163574 13899.82 39626.532 16736.7475909091 27337.4063636363 20177.2733333333 20280.8541176471 [M+H]+ 389.169 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M390T397 2.95767038333579 0.00390536015784575 0.00216450216450216 0.0108418699824776 0.00627572181209666 1 1 1 1.00364048271237 Sc:V_S 0.172000028266553 0.0396417248827363 up 8836 M390T397 390.135133451442 390.127055410713 390.138128250854 397.1125 387.814 414.193 26 25 7177 11759.8332857143 9870.56470588236 11100.1062857143 2704.3817 3932.56411764707 6860.41800000001 17059.595 17624.3157647059 18884.2966666666 20864.3713157895 17361.6112105263 16378.3449642857 20211.4752631579 25446.0309230769 4320.72 2440.23157894736 5144.82237500002 5648.68406596937 961.161800000003 3500.33384615387 21887.18 15963.2552941177 20046.914117647 17167.0006666667 17420.1218 24946.578125 [M+Na]+ 367.149 18 1 363 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M390T477 8.0026675311951 4.62600710466503e-05 0.00216450216450216 0.000431308211971029 0.00627572181209666 1 1 1 1.4721592926521 Sc:V_S 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 0.0566849645310913 7.7297333276733e-06 0.00216450216450216 0.000124661830910089 0.00627572181209666 1 1 1 1.7820181572712 Sc:V_S 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 16.5279332153935 0.00333488226667018 0.00216450216450216 0.00963676265741632 0.00627572181209666 1 1 1 1.49407541419247 Sc:V_S 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
M391T31 9.56807114402373 0.000193255759361934 0.00216450216450216 0.00116998350299601 0.00627572181209666 1 1 1 1.47179721924957 Sc:V_S 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 0.0629664481627768 0.000656368848513283 0.00216450216450216 0.00281331700764516 0.00627572181209666 1 1 1 1.43722804983916 Sc:V_S 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 0.230356676635989 5.78685580139213e-07 0.00216450216450216 2.4725210391994e-05 0.00627572181209666 1 1 1 1.19819341724397 Sc:V_S 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
M391T316 4.91053825103433 0.000453835783730231 0.00216450216450216 0.0021515110118211 0.00627572181209666 1 1 1 1.18791247459348 Sc:V_S 0.215820189413739 3.31049820035739e-08 up 8873 M391T316 391.177849259117 391.167584419548 391.178857753994 315.534 297.998 318.097 22 21 29269 28386.2121052631 38885.3843684211 138610.884 43198.5600000001 37153.6624999999 36689.4628800001 22090.2644444445 18859.8417857143 19564.8378947369 16778.559 20402.9873684211 30284.6800000001 22863.8255555555 27735.9098666667 7849.35046386719 5187.31371890797 7128.62626666668 3679.70833333333 1895.34154891968 10243.3695535099 31146.6538461538 37646.2668947368 61303.6103192498 41447.6685 12190.3071428571 46779.4457857143 [M+H]+ 390.177 36 3 400 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 L-Alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioate C20925
M391T40_1 3.02448103576861 0.00332282169673984 0.00216450216450216 0.00961279888990411 0.00627572181209666 1 1 1 1.04753660850565 Sc:V_S 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
M391T462 2.992340842869 7.2670649741455e-05 0.00216450216450216 0.000586000568594161 0.00627572181209666 1 1 1 1.06283781997668 Sc:V_S 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 3.33336226932706 0.000932585804489005 0.00216450216450216 0.00362939798191898 0.00627572181209666 1 1 1 1.02616953530401 Sc:V_S 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 5.69697646459373 3.79967618378885e-05 0.00216450216450216 0.000376667730968006 0.00627572181209666 1 1 1 1.20333441075367 Sc:V_S 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 0.116152654093963 6.33152746435028e-06 0.00216450216450216 0.000109793168729154 0.00627572181209666 1 1 1 1.48454851924319 Sc:V_S 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
M392T244 0.262879638322597 0.00407343263855195 0.00432900432900433 0.0112262886852919 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.11523733112705 Sc:V_S 0.289723559345415 2.84630538165363e-08 down 8894 M392T244 392.093805549364 392.086113801176 392.095551696357 243.557 240.195 256.207 21 21 4573 22362.5351724138 27266.3948 29381.7991304348 28442.748 44575.7516226415 34086.3040677966 16178.37075 15021.1492272728 14094.438952381 15767.8491666667 24108.8736792453 28726.5848928571 15978.2215384615 22198.4451428571 20819.2293913043 6258.20321739131 21412.0352439024 21142.614 28450.3 18476.8909090909 8094.80600000002 7379.15707143148 5297.01022992815 8020.107421875 7404.55135091146 6260.32996657799 62 2 70 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 - -
M392T31_1 4.79150170616942 0.00138904452769011 0.00865800865800866 0.00489300228795434 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.22236069256818 Sc:V_S 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 9.53353476719949 0.0240781233096933 0.0411255411255411 0.046915229657286 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.15699467851464 Sc:V_S 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 29.781245805024 3.684312904331e-05 0.00216450216450216 0.000368024356977227 0.00627572181209666 1 1 1 1.7345808162249 Sc:V_S 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 8.59882764170489 0.000250451057049272 0.00216450216450216 0.00139152108279738 0.00627572181209666 1 1 1 1.35688574721755 Sc:V_S 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 - -
M393T163 4.36024567408398 0.0125910168148456 0.0151515151515152 0.0276953157514956 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.00534731288315 Sc:V_S 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
M393T230 4.97483731406535 0.000201686213581027 0.00216450216450216 0.00120122837541648 0.00627572181209666 1 1 1 1.34479108946713 Sc:V_S 0.130696669478725 0.113985837739827 up 8926 M393T230 393.119538208658 393.118255307737 393.120207743695 230.1625 225.043 234.72 14 14 5791 4552.33153399299 2133.65379153981 3914.79979505037 2863.17614650726 3132.27258736747 2762.22535807292 9190.28912820512 11693.7237037037 10957.2033333333 10217.1459473684 8043.31647058823 9210.29875 8141.21100000001 8830.72605555555 1528.39011165074 1017.55486591046 2108.58002217611 4067.80079447428 871.955123901367 2853.72689998851 13056.265 9293.41999999999 21949.0324705883 10814.9738095238 13060.5588235294 14030.2227368421 [M+H]+ 392.112 146 4 79 TRUE FALSE 0 0 1 0 - - - - - - 3 1-naphthol 6'-O-malonylglucoside;2-naphthol 6'-O-malonylglucoside;macarpine CPD-13687;CPD-13685;CPD-7848 1 Macarpine C06165
M393T313 0.114226136362091 3.61020291306973e-06 0.00216450216450216 7.73052912666656e-05 0.00627572181209666 1 1 1 1.58428720619946 Sc:V_S 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 - -
M393T366 0.135037396423457 0.000251412397946577 0.00216450216450216 0.00139260730747066 0.00627572181209666 1 1 1 1.46396430739943 Sc:V_S 0.145020597510906 0.0915030496867829 down 8936 M393T366 393.208657027189 393.207882828749 393.210218319325 366.273 358.074 374.319 15 15 5781 28054.8849528545 49573.1592020174 60429.5974482486 24396.6500605533 26681.0663066663 18045.8274545454 24050 19814.7022142857 26659.6389097556 26551.8746153846 23667.3477272727 18302.2551724138 22147.0527857143 26442.3977902061 36993.6633478262 63063.9240000001 51222.9972666666 96482.2425352114 61290.1038367347 16715.105 11838.462339659 10269.2281232561 17455.0988 6068.61516723633 17362.7928604651 14401.7612473337 3 11 17 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
M393T418 2.76438869080527 0.00202629562198293 0.00216450216450216 0.00652758259539101 0.00627572181209666 1 1 1 1.03658196719476 Sc:V_S 0.193797446305155 0.146896518995638 up 8919 M393T418 393.077552257667 393.06731483914 393.079178768932 417.9 402.927 425.315 18 16 5126 12846.72 9656.37375 21710.5603748668 7882.88434899372 5869.38491803279 4018.37124999999 14956.2652 13269.9385764382 11668.2249644886 15437.9673076923 8840.98529510498 10871.4089355469 10718.9207142857 9277.21684210524 4568.32322222223 6996.77766723633 3375.54352941175 7474.18682722612 1813.68361538462 7228.90982749245 24101.4904 25995.3600000001 15398.8067368421 19224.5105 12911.6417647059 16543.6694274902 [M+Na]+ 370.089 14 6 12 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Fraxin C09266
M393T42 0.128416737968448 0.000105109068224622 0.00216450216450216 0.000755820987839067 0.00627572181209666 1 1 1 1.47032162547854 Sc:V_S 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 6.14711133695963 0.000501627355121476 0.00216450216450216 0.00231825189235974 0.00627572181209666 1 1 1 1.38069968300143 Sc:V_S 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
M393T448 4.30664628129808 0.00572078000961703 0.00865800865800866 0.0147055625860899 0.0193705438234458 0.944444444444444 0.75 1 1.16818682835414 Sc:V_S 0.0730034513415717 0.0710520067911463 up 8914 M393T448 393.041843455039 393.0392148964 393.043468559736 448.011 440.674 467.266 33 25 19834 24640.0566363636 21462.3766666667 16117.6136363636 27232.0092 20057.7173333334 22556.903 39857.2062631578 44461.078875 36227.2440000001 43217.2737857143 44051.3886428572 38635.6288076923 40972.6137499999 42519.6968000001 16905.2866666667 11156.429375 9573.92636666667 28537.8424390244 7052.27986513335 9659.12526315786 160341.380454546 124643.322666667 90253.5508360656 16455.8636363636 66210.3028000001 62727.17585 153 8 51 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Epithienamycin C11755
M393T478 4.78756748152195 0.00123916010173423 0.00216450216450216 0.00449932221003378 0.00627572181209666 1 1 1 1.3500143464746 Sc:V_S 0.367672843805317 0.14768872035844 up 8912 M393T478 392.97809453747 392.970317856954 392.980665603042 477.506 473.575 496.022 16 16 2361 7265.09289550781 5536.30312011719 3747.12613037109 2689.31113043478 5855.3917388916 10543.9365490723 5137.98991304348 6855.93999999999 9406.48125 7936.09999999999 11452.2533529412 11613.3072 12387.3433043478 4034.9205882353 4561.44527963492 3351.4892578125 865.332000000005 3901.10881864108 3168.72678433932 1574.90666666667 12139.545 14998.9115384615 13974.0368378378 8211.7 9054.65287428636 11867.6082352941 120 2 36 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 MC-3761 C11067
M394T164 5.11660436989298 0.00136600704993872 0.00216450216450216 0.00482721517467073 0.00627572181209666 1 1 1 1.15950868575085 Sc:V_S 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 - -
M394T42 0.153364039031282 0.000363410079363379 0.00216450216450216 0.00182902923933016 0.00627572181209666 1 1 1 1.40264905845942 Sc:V_S 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
M394T478 2.87186670564061 0.0111158230089619 0.00216450216450216 0.0249978445134592 0.00627572181209666 1 1 1 1.03861957747338 Sc:V_S 0.368964484050273 0.234638150880901 up 8944 M394T478 393.982010145881 393.973795594064 393.984735809316 478.323 474.185 490.98 15 15 1615 7162.82077789307 2124.94882352941 2349.84222957066 4934.81266666666 7121.54485866002 9285.5528108108 5932.80460000001 10210.1158299939 8224.00641666667 8273.80609523807 12353.54771875 10821.1356521739 15105.1482352941 4378.63040000001 5764.8553782496 2197.28666666667 836.619999999997 5081.92267582334 3457.91742960612 5746.56406165814 13896.9456460135 13140.3406829268 10106.0381612903 12006.4304296875 6360.43532142856 8659.54741175034 [M+Na]+ 370.989 [M+Na]+ 370.989 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M395T280 0.0480117643262278 0.000408927169424499 0.00216450216450216 0.00199057379633001 0.00627572181209666 1 1 1 1.83816899356493 Sc:V_S 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 - -
M395T379 0.156428712365101 8.44987836409151e-05 0.00216450216450216 0.000650165051875811 0.00627572181209666 1 1 1 1.34891847248216 Sc:V_S 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
M395T394 3.38737408811396 0.00267695178901525 0.00865800865800866 0.00810113827115888 0.0193705438234458 0.944444444444444 0.75 1 1.08114721127951 Sc:V_S 0.292003985681062 2.12079656297363e-06 up 8970 M395T394 395.027415471929 395.014964568502 395.028365144886 393.751 391.494 402.188 26 26 6493 20568.4528749999 6954.46818181817 8048.87363636363 23817.485 23592.337125 16246.8740740741 13932.9581052631 14991.13056 17062.61636 16505.9876666667 16787.7522272727 27627.9687391304 19401.8504347826 10661.3503157895 14209.8628571428 13554.9236842106 5219.76029999998 8495.06384999998 8413.5343157895 10505.22228 23842.0615789474 12257.0151219512 26739.99125 26367.73125 41531.6873913043 32415.6690909091 [M+K]+ 356.064 18 1 81 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M395T99 19.5879116609206 2.16049439845808e-06 0.00216450216450216 5.46256615971433e-05 0.00627572181209666 1 1 1 1.60707335034909 Sc:V_S 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
M396T119 5.34140928962988 0.0036846088154295 0.00432900432900433 0.0103636234074174 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.13869960919469 Sc:V_S 0.609258825478972 9.24729458733064e-08 up 9012 M396T119 396.149882638898 396.147810891407 396.158305862401 118.538 109.374 133.305 15 14 3666 7198.78266666666 5324.58538888888 14924.3123478261 14482.8568181818 12507.7475675676 13075.8244693878 12839.9266285714 5933.79978947369 2284.98035714286 8448.17066666667 9048.87031578947 3550.7344375 9302.37401351352 1025.92275 5073.01177978516 3767.44473223005 1392.97381818182 5983.40416259766 2172.43590455897 6063.09661262914 12834.9329321725 12976.5624882625 16041.2443656921 19176.9245432978 9646.36395263672 21043.6788732355 181 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Mefloquine;Pyridate C07633;C18803
M396T276 0.215142123285197 0.00959555155487515 0.00216450216450216 0.0222602406532492 0.00627572181209666 1 1 1 1.36488519002827 Sc:V_S 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
M396T319 0.29546721930423 0.000453728355516128 0.00216450216450216 0.0021515110118211 0.00627572181209666 1 1 1 1.03388596856997 Sc:V_S 0.29348383314678 0.275331908452711 down 9001 M396T319 396.027332341656 396.019828237807 396.034738909441 318.555 297.246 320.645 16 15 3129 7177.22011111111 731.93119999999 11564.4489135742 9822.28644444443 10066.3278692336 12208.1730041504 6725.26186046511 6531.77385714286 8196.44589473684 4949.56864999999 2441.44727272726 4924.99639999999 6567.28199999999 6171.15609090909 7743.33004761907 9370.48165893555 14767.3764705882 12209.3991088867 9098.82533333334 9829.93409312855 11334.4210205078 4341.02828979492 2683.28600796786 5004.89314285714 4802.92522638494 3152.12797685103 [M+Na]+ 373.039 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M396T320 0.201730739144537 0.00188196104285965 0.00865800865800866 0.0061626411415406 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.29049006196999 Sc:V_S 0.451320389488072 9.30672921053106e-08 down 9002 M396T320 396.059551395223 396.052205459681 396.060313860639 319.621 318.024 328.046 21 21 65528 20256.8216666667 55384.6571428571 21859.4806896552 26086.098 42897.3638964201 27715.5167333334 73794.3347368422 86099.2618181819 53009.4537435899 32085.1958684211 28652.8764705883 54345.8531249998 42335.1670588236 19506.4385185185 108862.479375 79910.0423749999 254657.510526316 76449.4554375001 32808.7518749999 49374.1376470587 9279.68200000001 6998.25 15333.9406657972 33426.8751525879 7158.86831986277 15248.8824691772 [735][M]+ [M+K]+ 357.095 25 7 564 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Deacetoxycephalosporin C06565
M397T157 0.0301888533778382 0.000605316356728611 0.00216450216450216 0.00265548671867846 0.00627572181209666 1 1 1 1.80118031249092 Sc:V_S 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 4.37102787684918 0.000104545902088958 0.00216450216450216 0.000753852248801021 0.00627572181209666 1 1 1 1.08967769338365 Sc:V_S 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 0.19309231620033 5.585639451388e-07 0.00216450216450216 2.42326062841213e-05 0.00627572181209666 1 1 1 1.31499676021537 Sc:V_S 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 6.07993740763758 3.98561784814721e-05 0.00216450216450216 0.000390459047871399 0.00627572181209666 1 1 1 1.4546520051856 Sc:V_S 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
M397T379 0.192016955665406 0.00015982710428684 0.00216450216450216 0.00102514307970561 0.00627572181209666 1 1 1 1.26913010094965 Sc:V_S 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
M397T386 16.2068550559593 1.23160208233928e-10 0.00216450216450216 2.2466837357125e-07 0.00627572181209666 1 1 1 1.69782472719147 Sc:V_S 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
M397T428 12.0615704142375 1.86177654114712e-06 0.00216450216450216 5.00890315658277e-05 0.00627572181209666 1 1 1 1.75811818010155 Sc:V_S 0.219465259485973 0.212303617866718 up 9026 M397T428 397.072930690052 397.063127593649 397.075436889818 427.914 413.984 436.116 35 25 28669 11056.5395909091 20495.7490909091 10511.3107368421 11262.6261363636 9446.35460869565 8432.02616666667 30946.4103 17546.38875 18048.9329999999 15446.6217857143 20582.1752380952 19508.2725 18370.9252380952 19015.473125 3753.77933333334 4087.82039999998 3431.76750000001 5355.05914285715 3548.85560655738 1898.06436363636 33610.6480138442 48765.2723809524 67446.6492941179 44126.1076500002 103163.993 70441.25955 [M+3Na-2H]+ 330.111 108 3 43 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 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;Halofenozide C08781;C14894;C14997;C15019;C17413;C18791
M397T444 8.64725257879596 8.32868863561993e-05 0.00216450216450216 0.000645061872786452 0.00627572181209666 1 1 1 1.58320806780734 Sc:V_S 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 5.14076682141133 3.38951161318766e-05 0.00216450216450216 0.000348039196823121 0.00627572181209666 1 1 1 1.11926599598045 Sc:V_S 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 4.56303649892893 0.00892958576648415 0.0151515151515152 0.0209928294054297 0.0307768423697933 0.916666666666667 0.679861111111111 1 1.1261955155533 Sc:V_S 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 0.0613872543811967 0.00261808140000208 0.0151515151515152 0.00797429611912551 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.57054291522479 Sc:V_S 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
M398T222 3.79935847522108 0.000203122522286748 0.00216450216450216 0.00120551356449226 0.00627572181209666 1 1 1 1.19695713878747 Sc:V_S 0.346241001198586 3.33453485902439e-08 up 9058 M398T222 398.112940570015 398.111294123039 398.1144104955 221.574 213.603 235.046 15 15 2836 8531.09238891601 7007.45192307692 16988.664 4916.20416222549 4177.1485 16567.5522304437 19732.3526615385 11940.9608888889 8785.66628205128 12848.2185201645 14889.9281754386 11713.8289245605 9310.23144736843 5502.88615384616 4979.16544570923 3102.97020199424 7265.71109706334 3330.24202527498 1452.81571451823 5590.01555686773 24635.0313103448 11807.7947826087 16855.0109482759 9034.08983333333 14399.5828571429 18703.2173777778 [737][M+1]+ 164 1 15 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Capecitabine C12650
M398T313 0.169142482739981 0.00700647804621564 0.00865800865800866 0.0172572949118407 0.0193705438234458 0.944444444444444 0.75 1 1.05001638157493 Sc:V_S 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 0.0618631179882954 0.000404330422280467 0.00216450216450216 0.00197242316522673 0.00627572181209666 1 1 1 1.4839225375413 Sc:V_S 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 0.115313829228441 0.00365797067497395 0.00216450216450216 0.0103084279064403 0.00627572181209666 1 1 1 1.55611241596788 Sc:V_S 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 - -
M398T509 5.02174734174932 0.000231534652942544 0.00216450216450216 0.00131251345932762 0.00627572181209666 1 1 1 1.14151683703517 Sc:V_S 0.338235742770261 2.90227142023883e-08 up 9049 M398T509 397.996504727398 397.994216332669 397.99805586772 509.208 500.395 513.487 15 15 3759 995.310656379251 1602.94921875 982.81064675071 1750.7 1682.19387245178 963.745978860294 20067.3608571428 12091.6146818182 13219.6351250001 12450.3411999999 9502.4783333333 12599.4221052631 14479.3333333333 4566.95384457237 2521.09979109331 1051.577 2603.76675000001 1165.90711636013 721.97752829159 2557.32285714284 16403.1691153846 8243.79525 5603.58258415671 11615.0273015873 2528.81125000001 3007.52840062192 [M+H]+ 396.992 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M399T207 10.5738343212536 2.83134022050037e-07 0.00216450216450216 1.65612273494641e-05 0.00627572181209666 1 1 1 1.58789421281859 Sc:V_S 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
M399T260_1 0.306464815175953 0.00104844929083639 0.00216450216450216 0.00396736991064159 0.00627572181209666 1 1 1 1.09086456695048 Sc:V_S 0.0591512586608694 0.033833724801275 down 9084 M399T260_1 399.125179434431 399.124286183513 399.127054406574 260.465 257.148 262.59 26 26 22805 37386.9977755102 45668.9968225806 61396.1811428572 36612.3697910448 25439.3154 60236.5433103449 51115.9368679246 46715.032 47945.1583333333 45657.7600000001 45369.9521052632 40232.4766666667 44694.1602105263 42816.6434210527 59864.521 61203.8058636364 137149.079706896 39580.4464999999 27331.29735 54363.0193333334 34685.9276190476 31904.8784999999 28271.0175238095 35502.1087058824 14518.3408125 20256.3295000001 [743][M]+ [M+3Na-2H]+ 332.171 42 13 72 TRUE FALSE 0 0 1 0 - - - - - - 2 loganate;riboflavin LOGANATE;RIBOFLAVIN 4 Loganate;7-Epiloganic;Propiomazine;Riboflavin C01512;C11661;C07384;C00255
M399T276 0.209045925114541 2.6771472965467e-05 0.00216450216450216 0.000294988010923144 0.00627572181209666 1 1 1 1.33485734149774 Sc:V_S 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 894.683558046584 1.0891926424393e-06 0.00216450216450216 3.47979290683663e-05 0.00627572181209666 1 1 1 2.70753814458145 Sc:V_S 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 0.0542499574922041 0.000174626103171385 0.00216450216450216 0.00108817997155311 0.00627572181209666 1 1 1 1.5480912755655 Sc:V_S 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 6.23950732283928 0.000405228191489068 0.00216450216450216 0.00197441684514586 0.00627572181209666 1 1 1 1.27516922582106 Sc:V_S 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 0.255888236288829 0.00198785144628374 0.00216450216450216 0.00642771437127557 0.00627572181209666 1 1 1 1.17139182733944 Sc:V_S 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 - -
M399T460 7.85278059865607 4.91303038641226e-05 0.00216450216450216 0.000448442663539588 0.00627572181209666 1 1 1 1.28812555952009 Sc:V_S 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 - -
M400T209 0.121707227500115 0.000339474634358208 0.00216450216450216 0.00174168247936784 0.00627572181209666 1 1 1 1.46661098080898 Sc:V_S 0.333472695409672 0.276767116615299 down 9116 M400T209 400.352671567172 400.349537441208 400.354411982231 208.6445 200.434 212.272 14 14 2636 179.545672098796 609.229755748402 718.645080566406 2792.419375 668.679999999998 3731.10100000001 3302.9352 2377.14277777777 1138.49412397905 2003.20000000001 2933.71875 1713.20571428571 1726.41881769354 1578.226125 1514.123777771 3768.01548484849 9244.58142857146 6050.2 5042.36121052631 3910.17176470588 1032.45838789506 1057.38815917969 207.813237970526 336.940902709961 0 411.151844371449 118 3 19 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M400T30 384.29112806264 4.54979801947401e-06 0.00216450216450216 8.93021290733821e-05 0.00627572181209666 1 1 1 2.33009044922277 Sc:V_S 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 0.274102314590014 0.000261595294705472 0.00216450216450216 0.00143759952845064 0.00627572181209666 1 1 1 1.12371558923249 Sc:V_S 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 12.1521243468999 0.000203150316330315 0.00216450216450216 0.00120551356449226 0.00627572181209666 1 1 1 1.46775381424649 Sc:V_S 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 0.214152075697151 0.00806226087843653 0.0151515151515152 0.0193721645509459 0.0307768423697933 0.916666666666667 0.694444444444444 1 1.00480383816333 Sc:V_S 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
M400T508 6.37107695141522 6.5454993123247e-07 0.00216450216450216 2.62646537252565e-05 0.00627572181209666 1 1 1 1.18075140354374 Sc:V_S 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 11.6785837114997 0.000866998980062918 0.00216450216450216 0.00344135955725852 0.00627572181209666 1 1 1 1.45526811944803 Sc:V_S 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
M401T32 47.444413389732 0.000743342961297013 0.00216450216450216 0.00308271012203491 0.00627572181209666 1 1 1 1.86086280604402 Sc:V_S 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
M401T324 0.253235013972802 0.000453085949074557 0.00216450216450216 0.00215055773244633 0.00627572181209666 1 1 1 1.19927988088275 Sc:V_S 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
M401T38 10.1884798290649 0.00688616163548725 0.00216450216450216 0.0170587025597184 0.00627572181209666 1 1 1 1.33808505850886 Sc:V_S 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 0.0897066745358619 0.00810996505861637 0.00216450216450216 0.0194392003558364 0.00627572181209666 1 1 1 1.37394365618294 Sc:V_S 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 4.00758754708141 0.000201112790364483 0.00216450216450216 0.00119930538700778 0.00627572181209666 1 1 1 1.2056705320704 Sc:V_S 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 0.107300574221774 0.0015334411008171 0.00216450216450216 0.00528235189636879 0.00627572181209666 1 1 1 1.36780467061657 Sc:V_S 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 142.670469350969 7.87751487206651e-07 0.00216450216450216 2.90977857384465e-05 0.00627572181209666 1 1 1 2.17524711749232 Sc:V_S 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 - -
M402T330 0.234018505694123 0.00969710547099372 0.025974025974026 0.0224118083393893 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.05521733245398 Sc:V_S 0.485609387528327 0.273195828457111 down 9144 M402T330 401.914172844044 401.910377346648 401.918000093655 329.734 326.246 340.642 16 15 1688 5625.38130187988 1344.23466666666 3046.32333333332 10184.9108780488 2828.16406250001 5042.94359090909 2993.28575 3177.11357142856 2734.6052606756 1398.1005 4278.96685513583 1162.88 979.568571428577 3610.31642747962 3187.09248 3562.78714285714 1984.7594117647 908.430000000002 7504.20258064516 1995.11653846153 1334.20129975818 2358.80085754395 928.396009362262 5496.00945463635 854.59383392334 1548.09571639351 92 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fenchlorazole-ethyl C18831
M402T353 0.0931758545644086 0.00121763174233701 0.00216450216450216 0.0044458684455454 0.00627572181209666 1 1 1 1.63847117336549 Sc:V_S 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 0.240945745707629 0.000319268700020011 0.00216450216450216 0.00167125650317688 0.00627572181209666 1 1 1 1.12175325351124 Sc:V_S 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 - -
M402T380 0.278859493543017 0.0202467260432733 0.00216450216450216 0.040628222920424 0.00627572181209666 1 1 1 1.18624148203388 Sc:V_S 0.17475035714575 0.156490819487868 down 9164 M402T380 402.243453068873 402.234318153648 402.244461185939 380.405 378.251 382.117 13 13 6151 12478.9263157895 7519.62099158246 8446.05944444441 20015.2015384616 14314.3670793013 10936.2920001486 19448.6714782609 13064.0833333334 19511.5809583333 19555.4915384615 16801.1872725053 14992.2692676891 22654.3871428572 19850.5621837269 26301.4629499999 19458.3851265285 57139.3390909091 20090.2965384616 14214.8036303711 22806.0772727273 19226.6834106445 14115.079276345 14273.5131530762 4542.45314755647 883.728000000005 14308.0781471946 [M+K]+ 363.274 23 1 91 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M402T398 0.318364238819144 1.20585340679794e-06 0.00216450216450216 3.68239441655153e-05 0.00627572181209666 1 1 1 1.16743347384242 Sc:V_S 0.185450663438055 0.147831625848673 down 9158 M402T398 402.147267330241 402.144192139299 402.149268756899 398.299 394.859 402.188 26 26 6151 16170.4603404255 19032.3466666667 20129.2680000001 11878.3912777778 9428.51699999999 12430.4761904762 12007.7965714286 19781.72 15499.1309473684 14195.322 13305.3012222223 12836.0861111111 12281.5475 11274.192631579 15958.3221052631 17666.1243 25513.7641578947 20386.3268028169 15283.1692631579 15985.2542 7578.29090909094 7845.34699999996 6643.76336842104 8783.39411764703 6923 8675.08200000001 [M+CH3COO+2H]+ 341.126 18 5 194 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Cassythine C09380
M402T465 7.61454307982643 2.75045224933082e-05 0.00216450216450216 0.000299972793092602 0.00627572181209666 1 1 1 1.43005001413402 Sc:V_S 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 437.151222040603 8.26975904994053e-07 0.00216450216450216 3.00350193377715e-05 0.00627572181209666 1 1 1 2.46196638413914 Sc:V_S 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
M403T311 0.335056019963771 0.000283498250116997 0.00216450216450216 0.00152544115635036 0.00627572181209666 1 1 1 1.03419555041889 Sc:V_S 0.477882740985264 2.51110906183419e-08 down 9177 M403T311 403.03358977735 403.027612744004 403.039549054557 311.149 297.383 330.005 19 16 2734 10902.9067157946 7920.03528679742 4962.5053333333 2531.75 6363.76415384617 7473.27993750001 12902.1185263158 5764.40800000003 3376.31333333335 4647.97323809525 7133.18332069798 9849.03652173915 13405.33692 5434.3515625 13316.7299444444 13251.4541015625 11357.1978 14958.0666666667 7593.5071304348 22322.9823793104 11083.37173801 3937.38053385417 4291.98533799913 5669.58233333331 4172.86956787109 5185.3375469007 [M-2H+3K]+ 288.159 38 1 24 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M403T335 0.140026023842314 0.0064910426439141 0.0151515151515152 0.0162511048476359 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.31567101003504 Sc:V_S 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 0.0567796820719197 1.8868090674504e-05 0.00216450216450216 0.000234247246103637 0.00627572181209666 1 1 1 1.76152577642385 Sc:V_S 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 11.5179850043278 0.000122422967327777 0.00216450216450216 0.000845715352663373 0.00627572181209666 1 1 1 1.48471799172771 Sc:V_S 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 14.3749050721935 0.000737437942554264 0.00216450216450216 0.00306687580141864 0.00627572181209666 1 1 1 1.59300062389433 Sc:V_S 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 - -
M403T48 0.105952041157575 0.0228966224079223 0.0411255411255411 0.0450157253853296 0.0710421667665276 0.861111111111111 0.638888888888889 1 1.10501445926817 Sc:V_S 0.207100987074513 0.11666695707662 down 9170 M403T48 402.933690922421 402.93111283164 402.935233553445 48.146 45.358 57.018 17 16 2625 4238.04782608696 752.848351218484 7345.47333333333 1986.23111111111 2648.31142857143 291.702188145031 7672.54371428572 7671.36647619047 10752.5376315789 7435.626 8999.958 10994.9754166667 12175.9798695652 7812.8853 21143.7260833333 8394.47777777778 1038.22892810987 1132.49451414744 16785.833 1744.64863636364 417.004823843638 359.561529679732 2427.47830182856 1078.02911903745 1393.52156564464 527.432516098022 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M404T158 0.12690322942152 0.00421406973679521 0.00865800865800866 0.0115435270026797 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.36766362794474 Sc:V_S 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
M404T191 3.40700919339587 0.00781903504161388 0.0411255411255411 0.0189036386971529 0.0710421667665276 0.861111111111111 0.526388888888889 1 1.02682055913736 Sc:V_S 0.242547015246185 1.70896687130063e-08 up 9211 M404T191 404.160404004334 404.157902101591 404.162050428523 190.718 178.777 198.23 15 15 2269 6162.79504545454 10573.3889552239 9614.22215384615 10054.251 13728.33792 11199.2852666667 14448.8304761905 7977.65846428572 7491.23749999999 7875.61234198676 8925.52557155064 10204.2553846154 7760.95368421052 7708.95 3856.42507298787 1545.50963636364 3332.86771011353 2643.1012965611 2662.35787846492 3337.73955688477 13287.3216 16878.5006996437 16402.7151389286 8713.54597340459 2774.97333333333 16180.3760043058 201 1 24 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M404T30 165.100498064531 3.00567337755945e-06 0.00216450216450216 6.87503928014912e-05 0.00627572181209666 1 1 1 2.27039962387822 Sc:V_S 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 55.8577627447918 4.26619621357838e-06 0.00216450216450216 8.53340294854387e-05 0.00627572181209666 1 1 1 2.05252389953227 Sc:V_S 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 0.10450460095813 0.00338136170192722 0.025974025974026 0.0097271028944356 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.44024248318935 Sc:V_S 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 0.0428890617860013 0.000596492450433786 0.00216450216450216 0.00263150534324579 0.00627572181209666 1 1 1 1.63400615331829 Sc:V_S 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 5.21982246179601 0.00360553268484218 0.00865800865800866 0.010191217879158 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.20186605928124 Sc:V_S 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
M404T398 2.70817550285601 0.00161092598129829 0.00216450216450216 0.00548022475755904 0.00627572181209666 1 1 1 1.00260723503192 Sc:V_S 0.228038378686057 6.93938901785295e-09 up 9201 M404T398 404.01898913687 404.017312728199 404.020436080458 398.473 394.859 401.578 26 26 34574 62445.4723000002 37403.7176470587 53737.8134999999 62276.3722105261 70065.1459999999 49703.447368421 71797.0575789473 75554.7945263159 87776.5784999999 92970.1972631581 90870.46175 73679.1676315789 94728.4955555557 40265.3571428571 51623.5157894736 45251.1579473684 21528.08175 45890.1522105263 35029.4294736841 48444.1451999998 131125.1355 98348.3742857141 154351.50555 80235.3714285713 184332.305121951 80368.9435294118 [753][M]+ [M+K]+ 365.056 18 19 69 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Benzoylprop-ethyl;Tioconazole;Sulfentrazone;Triphenyltin C19044;C08082;C11125;C14413
M405T215 4.70736240133374 0.00558883472297148 0.00432900432900433 0.0144349582245114 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.15045415650067 Sc:V_S 0.423298869285316 0.119751385189223 up 9253 M405T215 405.168859778691 405.16711809293 405.171228824224 215.085 208.844 218.29 16 16 19961 8907.09750000001 11165.2968421053 10743.7764705882 12581.7689971924 5485.14574584961 6662.07616424561 16993.6642105263 11089.0893333333 17179.5568333334 16429.5 16392.1083333333 12239.9333333334 9685.59882352943 30986.1634664536 6625.91352941176 4991.27336842105 9574.55999999999 2389.73567744664 3307.45505777995 4817.4294 63805.7249999999 43559.4566666666 32131.5278320312 117127.798532758 19697.0611428654 31224.6025534237 [M+H-H20]+ 422.173 69 3 62 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M405T239 17.7228024583894 0.000216474204861704 0.00216450216450216 0.00125994417156389 0.00627572181209666 1 1 1 1.69777889826569 Sc:V_S 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 6.8376069689287 0.000660537663524311 0.00216450216450216 0.00282706272663099 0.00627572181209666 1 1 1 1.2920429348665 Sc:V_S 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 5.71843245680057 0.00139560744782333 0.00216450216450216 0.00490854921216816 0.00627572181209666 1 1 1 1.20765780620398 Sc:V_S 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 31.1155959615072 8.91467607144988e-06 0.00216450216450216 0.000137907692857942 0.00627572181209666 1 1 1 1.88989886616228 Sc:V_S 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 14.3709539613853 5.7425125145715e-06 0.00216450216450216 0.000103760234988809 0.00627572181209666 1 1 1 1.80484059365871 Sc:V_S 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 - -
M405T344 0.314788756127302 0.00228717782475439 0.00216450216450216 0.00716311925563062 0.00627572181209666 1 1 1 1.0242791258985 Sc:V_S 0.183763151884306 0.133085660412854 down 9227 M405T344 404.980972971459 404.976471877229 404.982965455395 344.4365 340.676 358.716 18 15 2755 8692.6596 2807.96523529412 2178.890625 2926.74438461539 4721.13388888889 6476.94700000001 3864.52945454548 5767.61948776245 4268.40923076923 6289.37821655273 6182.6085061466 5408.27310791016 5190.03800000002 4170.10184615387 5321.53176923077 7769.48400000002 9450.67652941178 2904.47384615384 2176.23704310826 8174.33484999997 2035.54356079102 2076.19625674977 2182.20595296224 2899.96986083984 1891.94055175781 2145.57271728516 [M+K]+ 366.01 [M+H]+ 403.972 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M405T466 30.1307274316483 0.000323763550037901 0.00216450216450216 0.00168877021197675 0.00627572181209666 1 1 1 1.81511986932628 Sc:V_S 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
M405T484 3.22558650668846 1.29556115241794e-05 0.00216450216450216 0.000179624106656645 0.00627572181209666 1 1 1 1.06972248852877 Sc:V_S 0.195629347015203 0.194202065744569 up 9256 M405T484 405.197075455045 405.192995620748 405.200269919217 484.216 477.306 487.376 24 24 3557 1355.958 4459.75949999999 2784.00857142857 3074.31800000001 8024.64546 9940.33462524414 9804.23649999999 8359.89994444445 6997.79611111113 6160.27533333332 5926.53099999999 6188.66889473684 9699.00962962964 7237.852 2418.95771428572 3413.31230769231 5066.425375 2817.89511764705 2144.92352937397 3272.2616 16512.9294736842 15333.2487391304 15256.1454545454 11009.6648181818 13015.637 17598.607826087 132 1 53 TRUE TRUE 1 score{0.9627}adduct{(2M+H)+}name{Pro-Ser}labid{n00787} 0 1 1 Pro-Ser - Organic acids and derivatives - - - 0 - - 2 Fumigaclavine;2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol C20438;C15322
M406T239 7.7406738788742 0.00292010490698434 0.00865800865800866 0.00867399529848785 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.33874982490952 Sc:V_S 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 0.111230416673711 0.00138920146612159 0.00216450216450216 0.00489300228795434 0.00627572181209666 1 1 1 1.62245412581278 Sc:V_S 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 9.53889351353145 6.32177288776239e-05 0.00216450216450216 0.000534813956927126 0.00627572181209666 1 1 1 1.4984423078472 Sc:V_S 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
M406T313_2 0.0589914443305512 1.40760321049887e-05 0.00216450216450216 0.000187420056011724 0.00627572181209666 1 1 1 1.62485965987598 Sc:V_S 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 0.0896255541990041 1.09993922203541e-06 0.00216450216450216 3.50460309850145e-05 0.00627572181209666 1 1 1 1.72413683853754 Sc:V_S 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
M406T385 0.212495479618247 0.00785612656346028 0.00216450216450216 0.0189816029606664 0.00627572181209666 1 1 1 1.35611833542364 Sc:V_S 0.384465226213994 0.258278462438726 down 9274 M406T385 406.130962359 406.129860543741 406.132691521533 385.058 374.637 400.318 35 23 13328 36685.748235294 48596.0773888888 63788.0968421052 30385.8644444444 67798.6499302326 40708.3336470588 75313.7360526315 87364.6292054794 63901.0181666666 88068.6847228916 30325.0810526315 59939.2705405405 37589.9844444445 33413.1826875 63492.5115 152493.309860465 68534.2799999999 85560.1110000001 115696.933846154 76917.8425000002 58808.7594838709 2321.57964705883 27370.2541137695 16156.6219075521 23409.3806675502 16019.1895238096 [M+Na]+ 383.142 57 9 35 TRUE FALSE 0 0 1 0 - - - - - - 2 1-(2-acetamido-2-deoxy-α-D-glucopyranosyl)-1D-myo-inositol;7-(methylthio)heptyldesulfoglucosinolate CPD1G-1;CPDQT-418 6 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 C18491;C00611;C06372;C07278;C19784;C20887
M406T397 4.04711932804377 0.00250770287608598 0.00216450216450216 0.00769190261261228 0.00627572181209666 1 1 1 1.23149989185256 Sc:V_S 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
M406T399 2.94435616059676 0.000493332824913506 0.00216450216450216 0.00228801342110773 0.00627572181209666 1 1 1 1.07520361309286 Sc:V_S 0.222645758144157 0.0213840436747061 up 9265 M406T399 406.015844149276 406.014550106564 406.017114454391 398.687 394.834 402.188 26 26 21436 39054.4003500001 30249.0408571429 35356.26 45607.3431034482 48446.5460425532 33090.5899999999 45506.1661538462 48829.9576 59268.0413684211 60031.9799999999 61088.1932105264 61672.429 52819.8621052631 27741.8649999999 33799.741875 27539.1733333333 15101.0954285714 29108.0775999999 22546.094 35165.9906470588 86255.1684210527 64585.5784999999 97337.3545238095 46680.2086363635 108620.617142857 52118.3136 [753][M+2]+ 18 7 51 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M407T280 0.278899203192741 0.00375186595053023 0.00216450216450216 0.0105025447572343 0.00627572181209666 1 1 1 1.16134060755366 Sc:V_S 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 0.0869886269023861 7.92662886258749e-06 0.00216450216450216 0.000126621434154132 0.00627572181209666 1 1 1 1.73798350200835 Sc:V_S 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
M407T315 3.59754203151031 0.00850904143590425 0.025974025974026 0.0201898688520537 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.16205683352817 Sc:V_S 0.0461163188985313 0.0190289500520677 up 9301 M407T315 407.151120710484 407.149716938343 407.152855660285 315.478 310.682 318.046 25 25 395496 376061.802947368 353073.341368421 1882646.62784211 609740.218421052 561863.881000001 472520.852303031 408828.145900001 382594.678000001 381940.9704 369782.215263159 341855.805789474 348704.099555557 373548.646199999 370989.157500001 20376.5911578947 18935.275875 43827.9615789475 228809.006367403 7089.74233333335 18594.9587368421 522520.463 456045.733684211 149560.010526316 331768.998473685 160696.279518518 255221.766774194 [761][M]+ 36 17 693 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Asperlicin;Ipolamiide;10-Hydroxyloganin;Morroniside C21147;C09784;C11659;C17000
M407T320 7.20133610830759 5.05752400985371e-06 0.00216450216450216 9.52905605510417e-05 0.00627572181209666 1 1 1 1.16221416313054 Sc:V_S 0.394829498538091 2.72022078469818e-08 up 9306 M407T320 407.18752308766 407.185830396249 407.189257618854 319.888 310.002 321.59 15 14 395496 301046.985990637 361443.914421082 1997172.32747396 539917.482917337 534166.801288605 416309.379157571 23085.5133333334 50616.2891428572 38680.3520000002 27490.3222222222 27036.4088888888 40467.0445714286 30936.5122222221 66247.0043478261 11580.8679656982 13789.4806671143 35799.2282352448 11797.709312439 6997.43641662598 12626.3306759105 177601.477454546 209560.579903226 132985.347727273 199003.104444445 167848.497173913 170469.699166667 [763][M]+ [M+H-H20]+ 424.187 25 7 486 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Mammeisin;Propantheline C09275;C07506
M407T339 16.3659086470978 3.58373709105935e-05 0.00216450216450216 0.000361665210125191 0.00627572181209666 1 1 1 1.70795526639794 Sc:V_S 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 8.65039709410315 1.81892624541586e-07 0.00216450216450216 1.24332068996246e-05 0.00627572181209666 1 1 1 1.51417202666354 Sc:V_S 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
M407T384 0.234928303209854 0.00774592511834373 0.00216450216450216 0.018761607255123 0.00627572181209666 1 1 1 1.19237589531649 Sc:V_S 0.170694011453524 6.08226307980841e-08 down 9299 M407T384 407.128750790574 407.122024680967 407.134072429531 384.155 367.574 399.515 25 22 26487 7351.19857142855 11670.057 34387.3071458333 12476.31168 20204.7446511628 18777.0240914481 21320.2679032258 22986.99325 21263.7483555555 15772.2495 13679.6955555555 21577.7468571429 23378.6077941177 21273.0663157894 46032.4294736844 117244.197473684 20897.215 34420.0189375 45359.27076 26254.5216216216 25315.720703125 20654.3205578613 12574.3266 2385.06883333331 23932.6025616681 7262.9418095238 [M+Na]+ 384.139 160 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Macrozamin C08504
M407T478 10.4889561537091 4.988594215592e-08 0.00216450216450216 6.34638843896958e-06 0.00627572181209666 1 1 1 1.53119074011778 Sc:V_S 0.503011181357832 1.32894751347339e-07 up 9288 M407T478 407.029983476517 407.028255084314 407.030597554153 478.374 471.637 489.643 30 26 136559 147662.72 105431.498181818 82757.3587241378 243601.5 197576.907162162 201591.257583334 1563068.82177777 751637.445250002 776939.070857143 864120.953166668 752409.571739131 1957554.54223256 1960695.26683178 561737.0588 150051.366666667 100717.455882353 123454.94 173707.757633333 86460.0647916666 217301.479148936 1153795.747 1066198.92045455 816686.395434782 1075332.12734483 777662.893913044 877693.569782609 [759][M]+ 120 21 334 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M407T482_1 4.30539809482328 0.000192413516901284 0.00216450216450216 0.00116608542175691 0.00627572181209666 1 1 1 1.12006095982167 Sc:V_S 0.379108565323181 0.0439214101401466 up 9284 M407T482_1 406.971682395884 406.969522704698 406.975789000847 482.459 474.436 497.216 28 26 3984 5112.36785714285 2571.75505263158 1435.98755 9496.64941176473 5872.01612903226 7095.17666666664 13647.9393125 16719.0617894737 20567.5773333333 17182.2002291667 18388.4660882353 30974.257948718 34095.6325333334 13381.2258461539 7589.23232142856 2312.20052631579 3419.88913636363 3299.8825 2065.55861904762 6804.74655000002 21188.0163 26566.8965357143 12536.7702352941 13347.5598181818 11990.1 14797.0644 131 1 258 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M407T501 4.38631179030301 0.000549173889722191 0.00432900432900433 0.00247855563203985 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.25938382383444 Sc:V_S 0.254357672058939 0.18459094473377 up 9293 M407T501 407.102165109489 407.096960055029 407.104600553621 500.671 497.244 513.015 19 18 9911 3006.201171875 2119.30865639134 3418.60826721191 3013.4770711263 2421.065990448 3120.94618055556 5294.75076470587 7710.28767055935 3819.82583333335 6174.46555555558 5985.60000000001 7583.39746153846 9095.12499999998 7620.16357142856 1841.13738461539 1173.453875 1825.23938461537 1813.79029166667 2077.879 5900.85893939393 29523.169 6797.72499999999 12237.1606896552 10074.1043 13078.6324054054 22154.39875 [M+Na]+ 384.115 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M408T313_2 0.262339214822957 0.00420664607197059 0.00865800865800866 0.0115295883578442 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.16332170931654 Sc:V_S 0.160023387293985 0.118895213886935 down 9323 M408T313_2 408.083142676984 408.07417046402 408.086326316245 312.7475 295.923 321.726 28 24 23681 123248.52 65552.982857143 58786.9331176471 63091.182 79371.3846153848 67984.6237297298 74687.8836 81335.24925 62151.0080000002 69006.255857143 66644.0105263158 91488.7878727273 62115.1486315789 54438.3683157894 140333.443589286 39801.9740714285 61832.940909091 47330.3000000001 100391.108 177218.8245 47947.6537282843 31223.9867553711 20063.043 65736.3996666666 8842.93200000002 13885.9115384615 [M+Na]+ 385.091 36 3 33 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M408T316 4.7582304232527 0.00583375594012636 0.00865800865800866 0.0149232960374381 0.0193705438234458 0.944444444444444 0.722222222222222 1 1.06332555825012 Sc:V_S 0.0452984849497608 0.0399323182699527 up 9329 M408T316 408.155560186022 408.153616964074 408.162042004776 315.794 311.225 326.103 25 24 66947 71158.4488000001 67168.2718499999 329453.661307692 118064.7171 103737.34 83629.8561111114 73436.8447647058 71448.8397894739 74391.3522 74072.7242857142 66577.6188000002 68951.5117500001 75408.9505263156 72862.9650000001 9894.70985921224 8884.4665222168 16722.4752941176 5353.85395000001 1077.582 13511.7626792453 92649.8988947369 110596.335909091 14079.3985 55309.4319999998 55197.0782608696 44223.6136363638 [761][M+1]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Thalicsessine;Corydaline C08714;C15530
M408T340 18.6808688262971 8.67162749084503e-08 0.00216450216450216 7.64600011068436e-06 0.00627572181209666 1 1 1 1.77703576751007 Sc:V_S 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 - -
M408T371 92.7537451160204 1.08738773234514e-07 0.00216450216450216 8.63811997917689e-06 0.00627572181209666 1 1 1 2.20885948687089 Sc:V_S 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 - -
M408T398 2.83380712195497 0.000646414622835573 0.00216450216450216 0.00278384495262924 0.00627572181209666 1 1 1 1.05040527494397 Sc:V_S 0.215595005372481 1.75229043714251e-09 up 9318 M408T398 408.01446386004 408.013002854693 408.016993131878 398.473 394.859 401.578 26 26 17429 27791.872 16261.884 22572.4605 29880.6535641025 31972.6142857143 22796.9123529412 31570.5143333333 38763.8356111111 41547.6944210528 42407.0480526317 40207.2294 35817.6862105263 38079.775 18531 24254.894117647 20620.7484210527 9532.96907142858 21870.2849444445 15056.2159374999 21662.2885 61327.5975 44997.4073684211 66970.9526315788 36447.9339130435 80054.7 38012.1930000001 [753][M+4]+ 18 5 50 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M408T480 10.02207656358 9.2017874772602e-07 0.00216450216450216 3.14492486541128e-05 0.00627572181209666 1 1 1 1.52798453346987 Sc:V_S 0.48589458802793 0.118882044404237 up 9320 M408T480 408.032236583344 408.030990557605 408.033528747337 479.576 471.637 494.112 35 26 41151 46270.2915833333 35437.9341666667 25884.9376097561 77598.3840263157 57181.7119722222 76252.0603939394 284882.946206896 353975.955020834 199129.9056 209151.70375 198386.615045454 520838.923952942 529259.403965116 151282.6776 48591.1779999999 21175.196 30299.6938461539 45274.2400000001 23426.259 62547.1973333334 324227.227999999 297037.666818182 224217.041260869 300683.356034482 215738.409545454 239326.75 [759][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M408T504 12.9439665748528 1.62454312972653e-05 0.00216450216450216 0.000210490930273748 0.00627572181209666 1 1 1 1.65711145377458 Sc:V_S 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 - -
M409T221 16.7178256919063 0.00261883637941999 0.00216450216450216 0.00797452973655552 0.00627572181209666 1 1 1 1.44830766754502 Sc:V_S 0.374555041207604 0.221929548347937 up 9353 M409T221 409.090924850943 409.088994151602 409.091832142772 221.321 209.624 232.889 16 15 35046 192993.592 3528.15712766294 4909.45453135173 2782.31478483781 3407.09170930282 9038.805 20735.8626363637 29383.8640540541 23629.084 20542.8258 44604.10125 48088.3266666667 27957.7313028971 21064.3717368421 5333.34734916687 1522.31448496943 4694.14444444445 4045.58111111111 1009.00242614746 8921.63440939096 20306.2480697674 93331.318877193 13656.9986853966 167330.115 8714.90949358259 94652.3119444445 164 11 166 TRUE FALSE 0 0 1 0 - - - - - - 4 tetracenomycin E;versicolorone;sinapaldehyde glucoside;4-hydroxybutylglucosinolate CPD-16678;CPD-10169;CPD-79;CPDQT-274 10 Tetracenomycin;Tetracenomycin;Glucosyloxyanthraquinone;Cleomiscosin;Daphneticin;Diferulic;Irisflorentin;5'-Oxoaverantin;Versicolorone;Glucoconringiin C12370;C12378;C03503;C09922;C09924;C10446;C17958;C20502;C20504;C08408
M409T313 0.174129404346539 0.000370959154928107 0.00216450216450216 0.00185432261245313 0.00627572181209666 1 1 1 1.38171418812358 Sc:V_S 0.403975521400098 0.292302692520694 down 9348 M409T313 409.020696965711 409.01894232779 409.02921074566 313.184 308.737 325.306 18 18 11808 49925.6472941177 3839.06715789475 7946.63352118598 10071.1862985711 13537.9412841797 27912.066 24206.4588333333 18815.7263076923 13367.9227894737 12110.79375 11119.58 8888.47471428571 13572.7546842105 5852.03275981702 20229.8570370371 12099.7525813953 30886.284 24759.1804255319 15325.1965263158 25525.3515789474 8052.78951544511 1194.0065612793 2794.98816666667 4888.59599304199 4706.11 3344.32111206055 [M+K]+ 370.061 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M409T315 0.251674809500505 0.00242188565812998 0.00432900432900433 0.00748137406269947 0.0108613111173931 0.972222222222222 0.846527777777778 1 1.22566236791918 Sc:V_S 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 0.34337962114419 0.000827957257555952 0.00216450216450216 0.00333024066954681 0.00627572181209666 1 1 1 1.03950024945521 Sc:V_S 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 10.0660491971811 4.28347850330834e-07 0.00216450216450216 2.08175786869285e-05 0.00627572181209666 1 1 1 1.63250000202855 Sc:V_S 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 13.3400594900646 1.13421912591453e-06 0.00216450216450216 3.56551183512758e-05 0.00627572181209666 1 1 1 1.61723765786246 Sc:V_S 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
M409T399 3.07339628611497 0.00112913687500544 0.00216450216450216 0.00419704781518778 0.00627572181209666 1 1 1 1.09790507109089 Sc:V_S 0.189457750379512 0.043766282700823 up 9347 M409T399 409.017347027761 409.01410624364 409.020376602571 398.5465 394.834 399.724 16 16 3417 4753.68694117649 4195.75312151228 4755.78499999999 5000.69999999999 6338.93205263158 4162.51680000001 7048.45440000001 8309.24668448312 8142.3772190639 8534.10396399865 7074.0168 8463.29514285712 7096.19176470588 4185.81833120493 5406.99923076922 4847.07022222223 1732.17158290318 4196.92203932542 3814.03285714286 3605 17434.56 9291.5317179362 14158.2736842105 6867.28042602539 16882.1987037037 7665.99482609675 [M+H]+ 408.014 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M409T42 0.33275320912399 0.00285746174430755 0.00432900432900433 0.00853319220925169 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.01543453636832 Sc:V_S 0.412584833321666 4.56325500854508e-08 down 9362 M409T42 409.182359008979 409.180922979283 409.184603358398 42.2855 40.048 46.76 26 26 75420 157098.343529412 53245.3135238095 132351.923529412 110083.704 138014.37 106022.905625 17220.547 134019.168705882 163722.05 142665.666 164648.399166667 146627.4768 103550.239580645 194494.046714286 92263.9549999999 185046.150210526 53242.9900294118 94164.1844 96186.2699999999 97201.56375 19319.28105 60916.5974285714 76169.46 63326.1176470588 64603.9401538462 75285 [768][M]+ [M+K]+ 370.219 77 11 120 TRUE FALSE 0 0 1 0 - - - - - - 1 trifluoperazine CPD-7051 3 Tamsulosin;Vernoflexuoside;Proacaciberin C07124;C09579;C08337
M409T475 5.0835138975942 5.42512335755911e-05 0.00216450216450216 0.000478134747487425 0.00627572181209666 1 1 1 1.23501286046253 Sc:V_S 0.463345065948298 8.97619849914499e-08 up 9349 M409T475 409.028768004472 409.026927754505 409.030316456359 474.805 445.377 491.124 28 20 28962 23462.7889120168 19304.6989473684 10321.6670613607 46678.5000000001 39380.4401351351 36419.4814285715 261438.798355555 223380.441803571 130852.3604 238308.8345 133052.807391304 93522.1997333336 345576.7966 102276.72 29054.8617849042 16154.6842307692 22959.9507480197 30613.684137931 15110.1079915365 33676.9345454546 202440.370909091 230789.600254313 286313.890089552 120252.124347826 131240.85 153632.304583334 [M+CH3CN+Na]+ 345.017 115 5 281 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M409T510 9.20923797213552 2.38110511314872e-05 0.00216450216450216 0.000274457380542054 0.00627572181209666 1 1 1 1.45276250615448 Sc:V_S 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
M410T230 7.7515703975398 3.37260137066098e-06 0.00216450216450216 7.41152790931983e-05 0.00627572181209666 1 1 1 1.43804813981126 Sc:V_S 0.1366451244725 5.17645719968271e-08 up 9380 M410T230 410.145624983523 410.143364647551 410.146915996567 230.1625 224.348 234.72 14 14 5886 13753.7381713867 1210.6447971889 2359.47189331055 1832.10718427386 1335.08936055501 2622.08262986403 5799.64914285716 8723.92906666665 7172.38888888888 6729.818 7656.13771428573 7381.92614285714 6340.3145882353 8071.70280000001 1042.4362970988 691.157135009766 1229.13510131836 678.742309570312 503.35090637207 1699.09470585414 9676.98600000001 6585.16 19301.6224736842 7921.474125 12031.5 11302.7787058823 [M+NH4]+ 392.112 146 2 65 TRUE FALSE 0 0 1 0 - - - - - - 3 1-naphthol 6'-O-malonylglucoside;2-naphthol 6'-O-malonylglucoside;macarpine CPD-13687;CPD-13685;CPD-7848 1 Macarpine C06165
M410T313 0.205314887440279 0.00352682933904561 0.00865800865800866 0.0100205250215464 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.08743393145878 Sc:V_S 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 0.298105577353573 0.00239850523421573 0.00216450216450216 0.00742671215134957 0.00627572181209666 1 1 1 1.08272553166106 Sc:V_S 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 - -
M410T337 0.329362196962781 0.000197879223813201 0.00216450216450216 0.00118395218034188 0.00627572181209666 1 1 1 1.00704891568238 Sc:V_S 0.18993422446215 0.193720272701921 down 9371 M410T337 409.911317939869 409.909037713076 409.915154628864 337.499 334.996 340.534 19 19 1759 3417.55944444445 1151.99678571428 882.291666666672 4362.53580000002 3925.89428571428 2174.28780000001 2977.776 3570.371 1652.07771428571 2519.21073913574 2606.27538888888 2601.72894287109 2899.69857142857 2715.19268421052 1689.36307692308 4452.20999999999 3656.55000000001 2297.77666666667 2104.49846153846 2766.27187499999 977.89658203125 1044.40002441406 1548.08731818182 1401.97937011719 1588.88261795044 1482.95356445312 [765][M+1]+ 78 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bromophos-ethyl C18966
M410T348 0.351117154063806 4.92824228316333e-05 0.00216450216450216 0.000448442663539588 0.00627572181209666 1 1 1 1.01250155153056 Sc:V_S 0.314471269205642 0.167096375696665 down 9383 M410T348 410.186100747629 410.185117462944 410.187217729038 348.1375 340.504 356.381 14 13 4443 35827.0969946725 39951.1761352539 90044.1159705882 19973.6735294118 34209.968855233 35909.8795292295 16604.8615714286 18607.8135238095 14969.1204375001 31991.1432002898 26998.1878947368 30692.1523925781 30927.1440513874 34434.4690965222 57399.7033333333 32061.3897435897 37397.1958091999 42683.6476756757 23322.628 56935.0245423729 24385.2150752627 21271.5059012277 24596.2602966309 18331.6120554606 19892.6002352941 20105.4882352941 72 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tamoxifen C07108
M410T372 18.4801497544101 6.34664910296684e-06 0.00216450216450216 0.000109893304128985 0.00627572181209666 1 1 1 1.74164168034507 Sc:V_S 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 9.4428958669404 3.7826050468049e-06 0.00216450216450216 7.95565072187571e-05 0.00627572181209666 1 1 1 1.50030157677924 Sc:V_S 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 6.2586600282204 1.67535419403624e-06 0.00216450216450216 4.62374161016058e-05 0.00627572181209666 1 1 1 1.29507659661499 Sc:V_S 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 0.0828925219632154 0.000765299439768999 0.00216450216450216 0.00314382442814959 0.00627572181209666 1 1 1 1.70086406513968 Sc:V_S 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 4.3747946119544 0.0146542766600922 0.0411255411255411 0.0311274310194586 0.0710421667665276 0.861111111111111 0.5 1 1.0532884865062 Sc:V_S 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 0.327195056064928 0.00263978146385534 0.00216450216450216 0.00801768700411561 0.00627572181209666 1 1 1 1.067234481455 Sc:V_S 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 - -
M411T399 3.35793277947292 9.38775347184609e-05 0.00216450216450216 0.000698113963115082 0.00627572181209666 1 1 1 1.14786503003337 Sc:V_S 0.235192813657634 0.235409391320297 up 9398 M411T399 411.088530914729 411.086544737328 411.090396985285 398.905 389.655 409.29 29 25 10936 24854.1999999999 35583.1808 27243.2416666666 29505.8762372881 28720.9036551725 27205.7978571428 34527.5003333333 63719.5980978261 58377.316091954 59401.0425411765 63975.46675 34909.645 62483.098 48636.5687142857 17806.9754545455 18833.4723214286 26738.2567741935 22081.7962409639 11072.968273628 16226.857 117272.557255814 93730.3649512194 93425.6978245614 124559.991111111 54100.8754999998 52142.5967999999 [M+K]+ 372.126 18 4 162 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M411T416 0.314833778707331 2.40134126154554e-05 0.00216450216450216 0.000276433455949427 0.00627572181209666 1 1 1 1.10976849901052 Sc:V_S 0.133965970641368 0.12326769971549 down 9412 M411T416 411.270212757482 411.268449899383 411.271894275476 416.46 413.984 423.571 27 26 4767 21947.2582857142 18971.7938571429 16608.2249666667 35623.7882777778 27788.8893750001 39502.4601891892 26255.8830000001 20281.8826818181 21999.2855238095 21176.32 26802.1616666667 17962.420952381 22129.4768709678 19582.5117857143 25201.6780714286 16344.3085517241 34048.64 32413.5772727272 16534.6838181819 28147.3254418605 11792.8834615384 14272.2871428572 10495.3428 6395.03649999999 10410.2308965517 11902.5189473684 [M+K]+ 372.303 14 1 50 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M411T421 0.225727350063126 0.000389864283013079 0.00216450216450216 0.00191864142962945 0.00627572181209666 1 1 1 1.14554017528162 Sc:V_S 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 11.774837420314 1.51877494238602e-06 0.00216450216450216 4.31729127266056e-05 0.00627572181209666 1 1 1 1.73660715882249 Sc:V_S 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
M411T477 3.41840076636808 0.0107188037761857 0.00432900432900433 0.024300226763713 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.0530466083762 Sc:V_S 0.501547690271892 8.78924050757151e-09 up 9392 M411T477 410.98839589066 410.986991577822 410.991991107368 476.7465 472.936 488.697 18 18 7516 46737.7264744685 11743.6183720341 22314.6735135592 7346.02616129031 36022.7797393799 64269.9758465107 18597.6679230769 23613.1586896552 27245.8258823529 30539.8540540541 23837.03025 30570.8544545454 58751.3412203389 11061.7344333333 4677.78027272728 14294.7908040365 15585.9341430664 3266.26615384615 17480.9250397859 2255.33454545456 35337.317625 64906.4778923077 18127.3495454545 24220.8857916666 17699.7084615384 24525.4903913043 [M+H-2H2O]+ 445.998 120 3 130 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M411T509 7.20749714869277 0.00014202767480279 0.00216450216450216 0.000935473037902745 0.00627572181209666 1 1 1 1.27868717219989 Sc:V_S 0.243834921175286 0.142481032748196 up 9393 M411T509 411.022369625543 411.02071679112 411.028725852802 509.2825 491.436 513.817 22 22 4101 13403.9902285621 11321.8289245605 15297.774375 10709.1869689941 1722.42000000002 590.114285714287 24859.5454000001 16030.7334000001 20230.074076923 17296.9102727272 19816.775 17801.6146 16527.145 8927.65705882348 3827.91972727274 3653.35800000003 5301.1070625 2379.44700000004 2499.375 3400.50827586207 31791.1151999999 31167.0150967742 12600.5520000001 60084.7242545454 16634.0266607143 15643.60512 [766][M+2]+ 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Butoconazole C08065
M412T162 8.56241209464317 5.55628579950141e-05 0.00216450216450216 0.000485328767791516 0.00627572181209666 1 1 1 1.40100487738119 Sc:V_S 0.687533283730577 2.54162798301921e-07 up 9426 M412T162 412.129678293209 412.127226813482 412.136698323578 161.99 154.153 166.587 15 14 7191 4888.29333333334 3474.352 65798.470086234 1038.84300000001 4847.34136363636 35779.556537975 11084.4041538462 4031.98228571428 7893.66433333334 22326.0488368443 20834.3156605596 24301.9123641304 9720.13605555554 1545.7104 4678.66895141602 6729.60342407227 2128.32816 6994.52709147135 3383.47384615385 5653.53179376776 12872.5539130435 21498.1975205739 10966.802 6182.83807142858 12796.6998908633 11579.1228485107 [772][M+1]+ 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Mandipropamid;Hetacillin C18522;C11729
M412T213 6.76665839770308 1.07300328444854e-07 0.00216450216450216 8.58183647296701e-06 0.00627572181209666 1 1 1 1.48447646257757 Sc:V_S 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 0.139784169912965 0.00317477252118946 0.00216450216450216 0.00928964672265417 0.00627572181209666 1 1 1 1.51422048300744 Sc:V_S 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
M412T476 3.40989258925904 0.000149732216008139 0.00216450216450216 0.000971524096913738 0.00627572181209666 1 1 1 1.0477841780697 Sc:V_S 0.36029093814013 0.0591145894625746 up 9418 M412T476 411.989257960427 411.988521666723 411.991994902434 476.492 474.206 482.097 15 15 2565 13383.2890896267 3600.3557913644 6184.5187159947 2694.474 9368.33741929796 16287.0712212457 9058.35486111111 10750.8227272727 8998.77555000001 11162.3483913043 14723.4037708333 20411.7997073171 11922.4042105263 6911.50110810811 2770.58555555555 4078.3755827873 3913.81530057467 6218.63274515086 4380.08184183055 6845.81544231546 19947.5288696289 25623.9206052631 8818.80635294117 11303.894893617 6569.2384 9755.11372727272 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M413T157 0.0918755046155799 0.00386810889993663 0.0151515151515152 0.010752664920989 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.44492386769435 Sc:V_S 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 6.04076950033456 0.00575391529929961 0.00216450216450216 0.0147672521663099 0.00627572181209666 1 1 1 1.41622849035665 Sc:V_S 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 73.5581081296238 1.00570455953057e-09 0.00216450216450216 6.40669260251312e-07 0.00627572181209666 1 1 1 2.13625036485878 Sc:V_S 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 - -
M413T315 0.293228930712588 0.00060896097124065 0.00216450216450216 0.00266948327325739 0.00627572181209666 1 1 1 1.13273774091965 Sc:V_S 0.271259184557692 0.271044006999057 down 9446 M413T315 413.08289177827 413.076227360435 413.087250206156 315.334 308.046 319.835 27 23 6835 31423.7288888889 35346 24077.9590322581 64781.321081081 56583.9736842105 42441.3924210526 43339.4723333334 48777.4655555555 26874.3604285714 28536.5531818182 51964.416 55922.1666666667 30740.4600000001 43933.5409729729 61591.225882353 61933.6035428572 115934.483146067 103103.10554717 53961.0153401693 39445.5474814815 17866.7429333333 30029.949047619 18083.727 50986.1194458008 22997.7864 46005.8260470304 [M+H]+ 412.07 36 3 118 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M413T363 0.132522071133283 0.000839394453679667 0.00216450216450216 0.00335672128976593 0.00627572181209666 1 1 1 1.4844559458729 Sc:V_S 0.500267067734635 0.181876251215902 down 9466 M413T363 413.265021440058 413.255088922749 413.266839508238 362.744 356.706 370.803 15 13 1722 5610.91589620839 10441.0409090909 19187.1428571429 6524.69782511393 7887.78356668224 3116.03646666667 8494.51031578948 4735.42407692306 8531.90063999999 5837.1144 5190.48208236694 2424.14000000001 1412.56590909091 3841.8651008606 7155.34445081438 17006.8613617021 4319.5838235294 4504.38545454544 6278.65841025641 5912.01288350423 2293.37274966033 1698.13829040527 2759.67233276367 357.162700653076 2016.59418996175 1129.33198082965 51 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 Bis(2-ethylhexyl)phthalate;3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate;Di-n-octyl;Diisooctyl;Apocholic C03690;C11637;C14227;C14577;C15375
M413T509_2 8.20917154984188 0.000182482513682891 0.00216450216450216 0.00111858546056817 0.00627572181209666 1 1 1 1.38598853219091 Sc:V_S 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 0.152018135338609 0.000699431025213878 0.00216450216450216 0.00295586289124355 0.00627572181209666 1 1 1 1.34252062406323 Sc:V_S 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
M414T265 0.248249192355644 0.00354015172124592 0.00865800865800866 0.010051090023349 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.03993609388761 Sc:V_S 0.735715391872051 2.82517132502776e-08 down 9476 M414T265 414.088576788782 414.085254616128 414.090717333957 264.542 249.512 279.296 28 19 38335 8156.29735714285 6095.55946153843 3911.67915745785 13712.3082352941 19873.4984444444 16795.5822222222 80267.0666666669 78414.5968421055 29089.1845499999 10915.9017826087 9436.14545454549 54313.3868421051 54049.8148888891 7636.77473684207 78921.1422999997 40264.8902222221 36988.8917272727 62111.0718947369 9668.66153846155 58795.895 8173.93199398643 3999.84687473463 5741.19645610608 6322.39199066162 2879.49254086143 4234.92537390667 [777][M]2+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M414T30 62.8292067087963 0.000222992804721577 0.00216450216450216 0.00127994626885099 0.00627572181209666 1 1 1 2.28243638014254 Sc:V_S 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 4.42425939883923 0.000739169117670929 0.00216450216450216 0.00307298844287734 0.00627572181209666 1 1 1 1.20852293112762 Sc:V_S 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 4.35052758223515 0.00795921039555159 0.0151515151515152 0.0191754993074795 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.02261670923669 Sc:V_S 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 9.81684726990729 1.26474897571498e-06 0.00216450216450216 3.85074083556284e-05 0.00627572181209666 1 1 1 1.61093720218325 Sc:V_S 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 7.90841835199672 0.000367391117926578 0.00216450216450216 0.00184118387615634 0.00627572181209666 1 1 1 1.50574140911275 Sc:V_S 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 5.89098887702398 0.000742264703881394 0.00216450216450216 0.00308258782180627 0.00627572181209666 1 1 1 1.20915609790824 Sc:V_S 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_1 6.1513303349499 0.000484095437350589 0.00216450216450216 0.00225495644093933 0.00627572181209666 1 1 1 1.44271070401864 Sc:V_S 0.832088726387591 0.0554379953377435 up 9509 M415T156_1 415.159127980859 415.156160071171 415.165634536337 156.0445 137.416 167.707 16 14 6883 11736.395 7732.47555940048 4693.28755555556 5503.64060869566 5156.96975000001 2416.0182 7486.60610526315 8830.89594444444 7011.12391304349 5973.64705882353 7189.93200000001 30212.2314033508 31572.2869551809 7341.76483333333 3266.83846153847 17046.7519429525 8525.09818181818 18888.6547399248 5996.82758585612 4039.2885 54892.4980117798 33968.5104758523 42945.9453097257 21756.8729566491 38565.1999732124 28180.3599534468 [M+NH4]+ 397.133 117 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Acutumine C16910
M415T229 7.86545426458177 5.25800440019852e-05 0.00216450216450216 0.000467258939781814 0.00627572181209666 1 1 1 1.46828638624346 Sc:V_S 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
M415T265 0.11398666366895 0.00164635516206718 0.00865800865800866 0.00557012881738814 0.0193705438234458 0.944444444444444 0.75 1 1.43450580468735 Sc:V_S 0.760813287332172 2.89709535447244e-08 down 9488 M415T265 414.590031539919 414.586207312428 414.592074130483 264.552 251.988 278.367 16 14 13328 2231.8620300293 861.048166375411 1096.34819999999 831.694534301758 1159.51143152574 12848.6117647058 32818.1456842105 34355.6223684212 13783.5173333333 4607.24288888887 3747.73636363637 23599.8921052631 22682.3169473684 1141.90830230713 36602.9104999999 26930.01692 15459.8095238096 30104.9 2526.55296156142 27100.117 2473.46202935113 313.100162852894 258.628231650905 523.777523464627 118.328552246094 684.175037202381 [777][M+1]2+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M415T275_1 0.133529328065178 0.000937806124667225 0.00216450216450216 0.00364127695102793 0.00627572181209666 1 1 1 1.28484731486212 Sc:V_S 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 1252.49956154367 6.86796000866514e-08 0.00216450216450216 7.13628015854691e-06 0.00627572181209666 1 1 1 2.67707210952923 Sc:V_S 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 1075.86264323736 0.00417584093192049 0.025974025974026 0.0114628442298831 0.0482808890714029 0.888888888888889 0.666666666666667 1 2.40225143360152 Sc:V_S 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 5.08115649372908 1.60602738688449e-06 0.00216450216450216 4.51414491032743e-05 0.00627572181209666 1 1 1 1.29159509322292 Sc:V_S 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 - -
M415T40 5.16790015416783 0.000561802026386612 0.00216450216450216 0.00251431534991526 0.00627572181209666 1 1 1 1.32711756699747 Sc:V_S 0.253547346860742 0.222954127713695 up 9506 M415T40 415.136956114787 415.130113421682 415.141508043679 39.893 35.626 44.396 25 24 9520 5626.74181818182 2606.947 5378.701875 3402.23276923077 6525.87761904762 8362.167 11419.1783333333 14342.5134117647 19846.1941463415 16997.1224516129 13802.5336842105 15353.886 12225.0700135231 22201.1814772727 2824.61666666666 3443.94245266914 7300.861125 4461.3885 902.368000000001 5238.9225 25539.2725 26611.616 51622.4370731707 30759.958125 15849.2133333333 34820.995 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 5 (-)-epipodophyllotoxin;β-peltatin;5'-demethoxy-6-methoxypodophyllotoxin;podophyllotoxin;6-O-methyl-N-deacetylisoipecoside aglycon CPD-18758;CPD-8960;CPD-16749;CPD-8959;CPD-14813 5 Picropodophyllin;Podophyllotoxin;Eupatoroxin;10-epi-Eupatoroxin;Vernodalol C10871;C10874;C09443;C09447;C09577
M416T283 0.128712215768973 6.01509261801928e-05 0.00216450216450216 0.000514697553930515 0.00627572181209666 1 1 1 1.32712486529211 Sc:V_S 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 - -
M416T29 7.70283520953157 0.0136429767256158 0.0151515151515152 0.0294204837423083 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.37220639729619 Sc:V_S 0.2945463489567 0.0546044996758627 up 9522 M416T29 415.903606037626 415.89789408706 415.908529538755 29.23 27.484 38.936 13 13 19721 0 0 0 126.976457277934 0 125.033584594727 12708.99 7528.801875 7096.42266666666 5520.13333333334 5697.53166666667 6596.84142857143 7194.44461538462 9576.56000000001 358.778187343052 109.281005859375 0 0 248.4636926651 0 19322.9595238095 21910.0264285714 34147.531 53985.6699047619 1900.3775 28278.7927272727 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M416T30_2 892.758084048655 4.74627603649193e-09 0.00216450216450216 1.50816128002799e-06 0.00627572181209666 1 1 1 2.61961233890672 Sc:V_S 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 0.236169928850104 0.0022632521339545 0.00432900432900433 0.00709953450877882 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.06668004907747 Sc:V_S 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 605.805444435323 9.17785871564567e-09 0.00216450216450216 2.14059873093159e-06 0.00627572181209666 1 1 1 2.71078103401364 Sc:V_S 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 5.75792532242446 9.38406686714635e-08 0.00216450216450216 7.95808365843067e-06 0.00627572181209666 1 1 1 1.34244733350405 Sc:V_S 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 0.215436337175776 0.00361478840047634 0.00865800865800866 0.0102112126920712 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.18012493343829 Sc:V_S 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
M417T155 6.87622979960766 0.000294948277968283 0.00216450216450216 0.0015783827510574 0.00627572181209666 1 1 1 1.41144285590814 Sc:V_S 0.248135809225252 0.238268242807374 up 9558 M417T155 417.152454314435 417.148122968617 417.161388806051 154.6645 121.277 174.662 24 15 8648 8386.12499999999 10832.8034098699 12422.2813796997 12562.3880526316 7304.21852 6718.04011111112 11792.7186 28365.3700658625 24509.4846350352 29008.6359558105 26488.1805 31572.3335757575 24849.2299167799 30245.6188678741 3871.46572222222 7482.8956451613 5812.59 10094.1881162582 1944.23863636364 7788.39681818181 34189.1386528015 49719.9741493508 59006.2062857143 78763.2957142856 23298.9812675144 147031.132357143 117 4 1052 TRUE TRUE 0 0 1 0 - - - - - - 2 gibberellin A28;gibberellin A43 CPD-6225;CPD-6222 5 1-Acetoxypinoresinol;Lophotoxin;Glaucarubolone;Specionin;Sanguilutine C10544;C13680;C08764;C09799;C12228
M417T170 4.43295914165647 0.00025020900446964 0.00216450216450216 0.00139152108279738 0.00627572181209666 1 1 1 1.26501941654269 Sc:V_S 0.334571410026525 0.298443637099105 up 9559 M417T170 417.171573971439 417.168610025899 417.176064297659 169.915 158.593 183.794 31 20 6493 16698.3057647059 11707.1059354839 7919.355 6285.64379999999 8133.02628571427 12792.2758275862 22326.7116 14883.8168421053 11434.5785294118 9331.31571428571 22834.7345454545 17922.2426470588 16769.5193333333 9371.34999999999 5391.41907692308 7245.07581176758 4815.612 3884.36086956522 4566.44186225304 6901.09837646484 24575.6654117647 13398.7665 43730.8102722168 35164.576 23908.3705969238 30042.8829930623 [M+Na]+ 394.184 9 2 137 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M417T213 21.1464031577915 3.614598644812e-06 0.00216450216450216 7.73052912666656e-05 0.00627572181209666 1 1 1 1.69514060464788 Sc:V_S 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 3.56805224074798 0.000235923973084034 0.00216450216450216 0.00133097799978358 0.00627572181209666 1 1 1 1.10193048090588 Sc:V_S 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 4071.5998654499 2.44121909321549e-11 0.00216450216450216 1.43507064394673e-07 0.00627572181209666 1 1 1 2.89165232835962 Sc:V_S 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
M417T319_1 0.243863110529328 0.000530890279487296 0.00216450216450216 0.00241831732504151 0.00627572181209666 1 1 1 1.24050441190097 Sc:V_S 0.44608453624244 1.1225873451546e-08 down 9547 M417T319_1 417.045596448245 417.037137239865 417.049183858518 319.073 305.09 325.175 15 13 11412 16276.0602 3149.1138181818 6328.3930769231 9702.70775689019 12467.7448648649 11202.5587768555 21688.0764375 16706.9178873698 9588.70535956489 6545.85752868652 6908.35858154297 15247.7512817383 13184.901 6511.52192598231 25020.8153684211 18173.9648181818 32159.1272222222 20922.3466666667 8720.67367912741 53846.0000000001 10468.44 5478.83005777995 3849.28000000001 4807.67860794067 5748.45919630263 3830.697265625 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 N7-methylguanosine 5'-phosphate 7-METHYLGUANOSINE-5-PHOSPHATE 1 7-Methylguanosine C03998
M417T32 260.823816355183 8.80454019192416e-06 0.00216450216450216 0.000136469888571479 0.00627572181209666 1 1 1 2.11728129597251 Sc:V_S 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 0.195094487701654 1.0946887471898e-05 0.00216450216450216 0.000158886778624203 0.00627572181209666 1 1 1 1.28019531275398 Sc:V_S 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 - -
M418T151 0.167334867872923 0.00626007298424905 0.0151515151515152 0.015804096645011 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.08365358204206 Sc:V_S 0.249841149285275 0.236495157594306 down 9579 M418T151 418.115777129964 418.114785720276 418.126172570243 150.535 131.19 161.516 29 21 11764 104784.41176 2163.39799397786 2861.28545454545 4980.0563738423 5890.29061889648 72758.9174193548 23636.3122352941 34252.9802533333 18767.8674285714 24836.6048571429 20670.6384285714 18507.2424642857 28076.8640307692 15404.5687826087 22536.0543461538 2737.245 10309.0837761194 38667.9861333333 14340.7069411765 24715.8552692308 6628.02639612658 6840.82599293102 2599.18833333334 1212.036 1661.73966666667 6848.54276923077 102 4 51 TRUE FALSE 0 0 1 0 - - - - - - 3 O-carbamoyl-deacetylcephalosporin C;3,3-dimethyl-2-oxobutyric acid 5-(6-aminopurin-9-yl)-3,4-dihydroxytetrahydrofuran-2-ylmethyl ester;versiconal hemiacetal acetate CPD-9124;CPD0-1141;CPD-10170 2 4-Demethylpremithramycinone;Versiconal C12382;C20505
M418T29 422.005787624588 6.72942772038888e-08 0.00216450216450216 7.06409658112608e-06 0.00627572181209666 1 1 1 2.56680706065873 Sc:V_S 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 160.690386270845 1.94652828982438e-05 0.00216450216450216 0.000239175080745369 0.00627572181209666 1 1 1 2.15990856820446 Sc:V_S 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
M418T39 13.2409145927423 0.00995511789060154 0.00432900432900433 0.0228687614380231 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.33768355241615 Sc:V_S 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 82.1523827427361 2.87709627791911e-06 0.00216450216450216 6.6904877188568e-05 0.00627572181209666 1 1 1 2.12874733912371 Sc:V_S 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
M419T189 4.55052414351849 0.0150302499606801 0.00432900432900433 0.0317710623494635 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.25165491826781 Sc:V_S 0.199009993911871 0.121688551759662 up 9604 M419T189 419.12808251324 419.121636422111 419.132363913622 189.403 179.084 202.641 19 19 3552 16622.6095458984 9122.6088 10048.3854545455 12694.3142173913 24102.5939393939 17396.748 17210.61725 23883.336832291 17766.6771176471 20285.2281518233 22379.1009521484 30547.8788307692 21386.4501865932 19215.920952381 9886.92319148936 5681.28910344828 8229.71295000001 6915.61368 321.819399999998 6142.95 12336.6689333333 65963.9938387097 25787.3793494992 23886.077962963 29556.9579315186 39263.5014736842 [M+K]+ 380.166 113 3 41 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
M419T246 4.55506332902467 0.00618350028398463 0.00216450216450216 0.0156309208425731 0.00627572181209666 1 1 1 1.21704405534718 Sc:V_S 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 138.325056038868 5.14792332813696e-06 0.00216450216450216 9.66839210365915e-05 0.00627572181209666 1 1 1 2.35693959145345 Sc:V_S 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 - -
M419T32_1 33.7389716984836 1.32225243207856e-05 0.00216450216450216 0.000181831093128281 0.00627572181209666 1 1 1 1.87563826468239 Sc:V_S 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 - -
M419T375 10.3260910965235 7.90432699326493e-06 0.00216450216450216 0.00012660922678449 0.00627572181209666 1 1 1 1.54851130782073 Sc:V_S 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 15.4176725213264 0.000235682564646522 0.00216450216450216 0.00133025439872739 0.00627572181209666 1 1 1 1.50669395792225 Sc:V_S 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 0.208688569667875 5.52776296478311e-05 0.00216450216450216 0.000484276521437817 0.00627572181209666 1 1 1 1.10077259763641 Sc:V_S 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
M419T476 188.369429739146 4.43258912295133e-05 0.00216450216450216 0.000419564389059933 0.00627572181209666 1 1 1 2.431124754066 Sc:V_S 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 35.2009162581208 8.05049201474176e-09 0.00216450216450216 2.00196541654868e-06 0.00627572181209666 1 1 1 1.89061890909338 Sc:V_S 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 22.5005109758547 0.000231842188449727 0.00216450216450216 0.00131362342631491 0.00627572181209666 1 1 1 1.83188411050363 Sc:V_S 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
M420T362 7.54051874512287 0.00249467758352509 0.0151515151515152 0.00766932906270765 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.40368130741067 Sc:V_S 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 10.2966402523191 0.000786451250097966 0.00432900432900433 0.00320940900638729 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.48861468310614 Sc:V_S 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_1 146.818509472212 2.39049139073151e-07 0.00216450216450216 1.49494719578885e-05 0.00627572181209666 1 1 1 2.3213680488154 Sc:V_S 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 30.7794883566407 2.0438954629025e-08 0.00216450216450216 3.63337793130012e-06 0.00627572181209666 1 1 1 1.95987084475293 Sc:V_S 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 0.0961395539581635 0.000208928501837684 0.00216450216450216 0.00122695923881401 0.00627572181209666 1 1 1 1.62712913388578 Sc:V_S 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 0.0139618936121699 1.50681035392781e-05 0.00216450216450216 0.000199051340799205 0.00627572181209666 1 1 1 2.05811775937383 Sc:V_S 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
M421T289 22.3979447561302 0.00186365814764714 0.00216450216450216 0.00611527458606961 0.00627572181209666 1 1 1 1.61367805212137 Sc:V_S 0.253522766239644 0.242728423207311 up 9664 M421T289 421.166806550115 421.165606701875 421.167729767726 289.041 288.192 294.541 13 13 56777 11780.0747451782 9938.19272011205 9952.64851459704 7721.70177641369 8645.38187255859 15450.1437813895 61410.8014999997 59239.0088421051 54046.6160000002 64091.8579 100545.3792 51057.93175 60801.23595 53461.9766842105 3716.34743652344 2606.3858581543 4222.68844604492 3916.95352020264 1955.27790527344 6322.05181732178 290452.761904762 280637.564 22533.0987715288 45370.9009473683 17179.9067647059 62389.2892 [794][M]+ 66 10 284 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Morusin;Pomiferin;Pitavastatin;Lamioside;L-365260 C10106;C10519;C13334;C11645;C15026
M421T326 0.271203972908716 0.000100156128209842 0.00216450216450216 0.000731388571032988 0.00627572181209666 1 1 1 1.10621475227854 Sc:V_S 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 - -
M421T339 3.48235527277403 2.72073576286557e-05 0.00216450216450216 0.000298392633992636 0.00627572181209666 1 1 1 1.16298508492526 Sc:V_S 0.326336472117276 1.06293675354279e-08 up 9645 M421T339 420.830826010539 420.826558164616 420.836498846183 339.2475 327.48 341.099 18 18 1165 1162.77822222223 691.833760579427 901.016784667969 689.325 1892.68453846154 848.127272727275 1146.86333333333 1594.01877663352 1640.65 1325.0875 1205.10450000001 2789.3394 1916.096 1481.49091685902 720.2 661.759999999998 610.535202026367 825.902105263158 311.595204671224 886.4130859375 3118.2433076923 2722.79999999999 1073.44277121804 1902.49428571429 1589.49999999999 2276.91270833333 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M421T36 19.9364838959386 1.6164455279815e-06 0.00216450216450216 4.51414491032743e-05 0.00627572181209666 1 1 1 1.76811351783639 Sc:V_S 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
M422T276 0.0429601135441169 8.96541058509647e-05 0.00216450216450216 0.000677251464005454 0.00627572181209666 1 1 1 1.67028143126958 Sc:V_S 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 0.0552920379395495 0.00103066360918252 0.00216450216450216 0.00392915436224348 0.00627572181209666 1 1 1 1.83992949668038 Sc:V_S 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 - -
M422T36 5.63856362015537 0.000920346188146667 0.00216450216450216 0.00359844035052889 0.00627572181209666 1 1 1 1.37876356053963 Sc:V_S 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
M422T366 0.259016207428677 5.88475007992911e-06 0.00216450216450216 0.000105307468325307 0.00627572181209666 1 1 1 1.23388351426015 Sc:V_S 0.163119247853678 0.154645475505759 down 9684 M422T366 422.104534418083 422.10306730612 422.107237557839 365.603 358.694 368.134 21 21 9611 54593.1621052632 38219.6660882358 41533.3054500001 68555.7600000001 70034.3603809524 47975.068142857 48422.0861481481 35259.5586484712 36906.5259828921 24983.6314285714 36825.8077566964 34948.9642857143 36782.708 36014.9710344827 70764.2809999999 60174.7776470588 68061.0748363636 42674.7557894737 83304.0867608695 72457.0061538462 33132.884 22991.36 24020.8257142857 14598.3275693696 25839.3627575757 32448.8606896551 3 16 9 TRUE FALSE 0 0 1 0 - - - - - - 2 1-(2-acetamido-2-deoxy-α-D-glucopyranosyl)-1D-myo-inositol;7-(methylthio)heptyldesulfoglucosinolate CPD1G-1;CPDQT-418 6 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 C18491;C00611;C06372;C07278;C19784;C20887
M423T193 8.58655093678248 2.01071009314437e-07 0.00216450216450216 1.32524449554082e-05 0.00627572181209666 1 1 1 1.44897294086402 Sc:V_S 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
M423T276 0.0518634759512129 1.73332557362839e-05 0.00216450216450216 0.000220548796202911 0.00627572181209666 1 1 1 1.75994024504397 Sc:V_S 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
M423T310 4.31004037612783 0.0201188446631115 0.0649350649350649 0.0404199003253933 0.102861972304171 0.833333333333333 0.5 1 1.05935483203045 Sc:V_S 0.344059657631106 0.0359870473005146 up 9706 M423T310 423.080657684215 423.07930012926 423.083026708531 310.275 297.681 316.746 23 20 56345 72198.8185714285 50994.8157894737 60732.3187500001 73672.2917777778 43389.585882353 62448.2286666666 130030.543636364 136022.8254 97025.8906315791 89987.4247368422 64737.6221666666 95462.40165 122005.322058824 34177.2990606061 31320.5151111112 27623.9943237305 49417.7681851851 53091.0029999999 27869.6911524722 54521.4556506929 146841.693333334 26617.5443809525 123202.850680542 187964.784736842 118327.818693615 160015.977866433 [M+3Na-2H]+ 356.13 [M+H]+ 422.077 105 12 519 TRUE FALSE 0 0 1 0 - - - - - - 3 galactopinitol A;galactopinitol B;D-galactosylononitol CPD-8047;CPD-8048;CPD-8058 1 2-Sulfotrehalose C20985
M423T322 19.9951626588115 5.43484767433891e-07 0.00216450216450216 2.37537189989601e-05 0.00627572181209666 1 1 1 1.74012059250316 Sc:V_S 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 16.9236571738815 0.000114785996008325 0.00216450216450216 0.000805694898549179 0.00627572181209666 1 1 1 1.74400559244157 Sc:V_S 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
M423T461 657.821977215843 6.67209432200397e-08 0.00216450216450216 7.06409658112608e-06 0.00627572181209666 1 1 1 2.44960462707061 Sc:V_S 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 - -
M423T503 8.64091253014152 0.000225663811308596 0.00216450216450216 0.00128900752627863 0.00627572181209666 1 1 1 1.33848248904276 Sc:V_S 1.39924334833744 9.45771499503222e-08 up 9699 M423T503 423.007284434232 423.006018732875 423.008378690041 503.255 490.67 509.951 25 19 59396 14318.21075 9623.65142857145 8589.06642436981 19381.0463 18669.7019280328 16274.7134347826 926359.579346941 70429.0619999998 49102.7552222223 177454.638935484 155477.57568254 122954.937 130874.878688525 23573.3536804199 8808.1816666667 6790.85818181819 15572.6152173912 14553.32676 8974.19829042496 4777.37226666665 59692.6633333333 61829.1793333333 16668.3872802734 101976.505979592 21242.9371800916 36537.8803982205 [M+K]+ 384.042 142 22 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 4.86397942783787 3.27334936166301e-05 0.00216450216450216 0.000339072849736317 0.00627572181209666 1 1 1 1.06554046782049 Sc:V_S 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 - -
M424T193 3.88368042298758 9.0825563921842e-05 0.00216450216450216 0.000682759689916302 0.00627572181209666 1 1 1 1.18913137767301 Sc:V_S 0.190792871949431 0.109347622693508 up 9741 M424T193 424.128227701808 424.127285754113 424.129335890806 192.657 188.063 197.52 15 14 2489 4598.36541137695 1535.69401667668 2155.02728118896 1992.81930224101 3620.13836200421 3919.92989501953 10271.3233333333 8184.40826923076 6351.85523076924 6782.79527586207 5220.58128 7264.78479999999 6548.4128 6786.68085106383 2178.45455932617 2550.69380453359 1076.43158091669 2052.820859375 1233.01377868652 1920.19304084778 14041.6197407407 8875.55038461539 5055.18885714287 16656.2152083333 7243.85570588237 10459.6801724138 [801][M+1]+ 76 1 67 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Flumiclorac C10990
M424T276 0.169916947106111 0.000558400393293219 0.00216450216450216 0.00250311363352719 0.00627572181209666 1 1 1 1.2925933730663 Sc:V_S 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 0.0741494211866023 0.00265818183054014 0.00216450216450216 0.00806093468704163 0.00627572181209666 1 1 1 1.70239644847063 Sc:V_S 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 - -
M424T322 9.41559246287586 6.25031301562556e-06 0.00216450216450216 0.000109298068868072 0.00627572181209666 1 1 1 1.55853388633278 Sc:V_S 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 4.44947225363471 0.00231103737390375 0.00216450216450216 0.00721669758432573 0.00627572181209666 1 1 1 1.16972674338735 Sc:V_S 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 0.159933813914851 0.000629713726174809 0.00216450216450216 0.00272992045672464 0.00627572181209666 1 1 1 1.46349159856498 Sc:V_S 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
M425T159 6.76073289853444 5.886492825462e-05 0.00216450216450216 0.000505982468493751 0.00627572181209666 1 1 1 1.4737418750875 Sc:V_S 0.136368286154872 0.134018771636548 up 9767 M425T159 425.177837269058 425.175619765204 425.184361965871 159.325 135.975 167.844 15 14 3417 23269.8696788441 4648.77750000001 4422.61686486487 3855.13270588236 8622.34387337821 7133.37089029948 20129.1796875 24234.780168457 17363.473449707 20705.2054054054 16202.2986363636 20897.319751608 21918.3881327311 15930.0024 2319.77025 1974.45670588235 1428.46363636364 1767.3 2088.80014285714 6890.53369366681 32298.3564789871 22376.7837071419 20507.8382339478 33893.9625 16044.3937727273 27663.7975530624 [M+H-H20]+ 442.183 33 3 61 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Lusitanicoside C10474
M425T199 4.54532648587365 0.000119510675941813 0.00216450216450216 0.000830920767030099 0.00627572181209666 1 1 1 1.27895106869383 Sc:V_S 0.233267258682054 0.0448116585091563 up 9770 M425T199 425.197887383149 425.195615336655 425.203960963709 198.8045 193.294 206.023 24 24 6459 7615.83666666667 5462.184 2842.92242857143 6021.40609756098 5361.12294444444 7576.56533333334 13195.2898214286 12536.2836 9279.13460869566 10084.179 9538.41366666668 16859.6891304348 16448.8069565217 12192.309047619 5003.94123809523 5463.77000000001 5790.05217391304 4319.25652173913 4117.20421052632 2035.3059375 47607.9 30264.39 11204.1106018066 22855.0341666667 12769.5297440749 22280.0625 [M+Na]+ 402.209 46 2 65 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M425T33_1 12.4034594455149 0.00010848987207259 0.00216450216450216 0.000772571426988151 0.00627572181209666 1 1 1 1.60002670699805 Sc:V_S 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
M425T386 2.5802359568435 9.60479667808041e-06 0.00216450216450216 0.000144959684909103 0.00627572181209666 1 1 1 1.04185097794356 Sc:V_S 0.161657410430072 0.161578762967486 up 9756 M425T386 425.104601677731 425.102761564844 425.106518472533 386.1695 380.583 404.571 32 25 22035 28893.106 34649.70292 39982.9962413793 26517.2391388889 34233.80625 31070.71425 66966.3565483872 53109.0749230768 55427.6681481481 57562.6887333333 83338.436028169 62740.5717741936 55110.8060357142 61206.6086129031 28608.8228571428 31113.9702692307 24630.8545 28748.4283666667 15386.3599459459 30678.1642171926 120804.805071428 105158.508 84512.7722608698 81949.317125 87551.0263636365 97855.0691999999 [806][M]+ [M+K]+ 386.141 57 12 28 TRUE FALSE 0 0 1 0 - - - - - - 1 4-methylumbelliferone 6'-O-malonylglucoside CPD-13688 0 - -
M426T187 3.99251626446813 0.00349246871231693 0.00432900432900433 0.00994934689864555 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.08284064414673 Sc:V_S 0.265163950262014 3.23160548048433e-09 up 9793 M426T187 426.231938657097 426.230273518274 426.233624873478 186.732 181.089 192.043 16 15 6755 2001.45553861346 1896.4075 3432.3234676238 1613.19147491455 1781.95251464844 2524.33332655165 4356.72171428571 7023.59835294117 8894.66608000001 9126.84414814815 8535.26454545455 7306.25292857143 11617.6301538462 9292.03566666666 3790.73277791341 2837.16660209324 3603.00419235229 770.0325 1966.6648828125 2912.12279579856 12949.4597586207 14706.8420689655 5551.19882352942 35118.572 16847.8831666667 21866.1088947368 129 1 57 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M426T198 4.10844115823695 4.92722513253063e-05 0.00216450216450216 0.000448442663539588 0.00627572181209666 1 1 1 1.20422380730329 Sc:V_S 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 15.4401596888394 1.16482929848602e-05 0.00216450216450216 0.000166037222384777 0.00627572181209666 1 1 1 1.57921528474464 Sc:V_S 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 - -
M427T313 0.170818487400159 1.09259444881582e-05 0.00216450216450216 0.000158784090664123 0.00627572181209666 1 1 1 1.35322030909275 Sc:V_S 0.270234142728525 0.286120050594487 down 9803 M427T313 427.029960327395 427.018335506801 427.031924833364 312.738 304.393 323.775 20 18 17079 48039.4970000001 12966.0409565217 6096.28444444446 4984.93199999999 6002.31124999999 32279.4994444445 14302.4810714286 17287.766 13480.8175294117 10132.7703157895 11720.1315 12247.6902631579 19180.9839795919 7727.31903076172 24030.4571111111 9157.92811764704 25045.5798572359 22711.6676470589 16109.0726315789 29245.179 5432.22588675363 5002.01864042736 2439.27368164062 7802.32171173096 4012.37475876581 3832.60213216146 36 1 317 TRUE FALSE 3 score{0.9952}adduct{M+}name{Adenosine 3',5'-diphosphate (PAP)}labid{L0285};score{0.9858}adduct{M+}name{Adenosine 5'-diphosphate (ADP)}labid{L0053};score{0.9654}adduct{M+}name{Adenosine 5'-phosphosulfate (APS)}labid{L0069} 0 1 3 Adenosine 3',5'-diphosphate (PAP);Adenosine 5'-diphosphate (ADP);Adenosine 5'-phosphosulfate (APS) HMDB00061;HMDB01341;HMDB01003 Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues C00054;C00008;C00224 1053-73-2;58-64-0;485-84-7 159296;6022;10238 0 - - 0 - -
M427T407 0.216177809895433 4.06808834780747e-05 0.00216450216450216 0.000395276981034483 0.00627572181209666 1 1 1 1.24632108334948 Sc:V_S 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 - -
M427T476 10.9552718765011 1.32732887872259e-05 0.00216450216450216 0.000182254305094746 0.00627572181209666 1 1 1 1.52721401696982 Sc:V_S 0.5353964004082 2.34773764977559e-08 up 9801 M427T476 427.002561454349 427.001168996083 427.005356023341 476.313 465.865 491.968 21 20 8253 4372.90317353748 4603.6894090909 1922.09296962193 5054.5724375 3361.96875 6468.01726422991 74339.7984000001 79151.5777567568 42502.8814736842 33973.786 27832.5797142857 36906.1874999998 78235.4061428569 9821.47607999999 3270.591 2180.08428955078 4577.99636363635 2687.39771428571 2128.21188354492 911.497000000018 23313.0954166667 31024.3703571429 22681.5700476191 29688.4218017578 15391.3661538462 13070.0957142857 115 4 181 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Aluminoparaaminosalicylate C13104
M427T480 19.6698848658607 6.72126470471089e-05 0.00216450216450216 0.000556884490016109 0.00627572181209666 1 1 1 1.66147295371821 Sc:V_S 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 - -
M428T199 9.13214496887394 0.0203874151088644 0.00216450216450216 0.0408408313911941 0.00627572181209666 1 1 1 1.13575939311227 Sc:V_S 0.212843556400023 0.197932104881249 up 9832 M428T199 428.247529937518 428.246556265512 428.249554391232 198.8815 182.366 206.659 14 13 14097 3320.86807692308 4288.80907185872 9533.2811901386 2843.81260798528 3432.26565153702 5135.20667394002 11957.37225 24858.7865 22850.6863 23573.8864 21607.5173703704 21029.2630769231 26613.5544444445 25276.063375 4022.94602711995 2980.46077381481 2500.40845108032 2016.70874554178 1698.74673323198 3546.54785355278 88201.848 97337.1428571428 6262.94528537326 32302.5712173913 5660.09093221029 12174.6015 [M+NH4]+ 410.204 46 6 60 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M428T444 0.23870064349269 0.00381528135614872 0.00216450216450216 0.0106168669595836 0.00627572181209666 1 1 1 1.35231117287265 Sc:V_S 0.127456368102555 0.0256149490879378 down 9823 M428T444 428.035496524744 428.033062940296 428.036834777735 444.47 439.546 448.037 26 26 9673 28220.2163636364 26025.0884615384 39653.9296666667 37397.1868181818 28568.3409090909 26657.61975 34957.9096190476 30130.8286764706 30506.9786666666 29944.4342631578 30634.49 23210.2491428571 24009.00415 31218.6938571429 33035.9372307693 27167.4368 40752.52125 33295.1031818183 29216.2427586207 52772.7857142857 16408.72 19223.74155 3702.3075 32211.4678999999 4203.165 12663.9151363636 [813][M]+ [M+H]+ 427.024 28 3 70 TRUE FALSE 3 score{0.9994}adduct{(M+H)+}name{Adenosine 5'-diphosphate (ADP)}labid{L0053};score{0.9969}adduct{(M+H)+}name{Adenosine 3',5'-diphosphate (PAP)}labid{L0285};score{0.9673}adduct{(M+H)+}name{Adenosine 5'-phosphosulfate (APS)}labid{L0069} 3 score{0.9981}adduct{(M+H)+}name{Adenosine 5'-diphosphate (ADP)}labid{L0053};score{0.986}adduct{(M+H)+}name{Adenosine 3',5'-diphosphate (PAP)}labid{L0285};score{0.9565}adduct{(M+H)+}name{Adenosine 5'-phosphosulfate (APS)}labid{L0069} 1 3 Adenosine 5'-diphosphate (ADP);Adenosine 3',5'-diphosphate (PAP);Adenosine 5'-phosphosulfate (APS) HMDB01341;HMDB00061;HMDB01003 Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues C00008;C00054;C00224 58-64-0;1053-73-2;485-84-7 6022;159296;10238 4 ADP;dGDP;adenosine 3',5'-bisphosphate;N-acetyl-β-neuraminate 9-phosphate ADP;DGDP;3-5-ADP;N-ACETYL-NEURAMINATE-9P 6 ADP;Adenosine;dGDP;Adenosine;N-Acetylneuraminate;Acetyl C00008;C00054;C00361;C03850;C06241;C05993
M428T474 52.5777240505345 5.84435841099369e-06 0.00216450216450216 0.000104896088330312 0.00627572181209666 1 1 1 2.03794050309176 Sc:V_S 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
M429T258 0.220376870656494 0.000157090931672335 0.00216450216450216 0.00101282377904371 0.00627572181209666 1 1 1 1.28643179867012 Sc:V_S 0.199939590372053 0.203181753087221 down 9850 M429T258 429.136275618743 429.125941974298 429.13850952761 258.2655 243.384 261.069 22 21 11921 22954.1064782608 30781.6838518518 22234.9090909091 22330.9861923077 12903.8349 28475.1404166666 28548.0593478261 20771.2323913043 22261.157877551 14436.4442857143 15813.2518095238 23746.4915 21342.6472 21357.4887209302 46298.8676190477 42096.8945454545 57001.6905263156 27644.7385238095 12156.36825 28733.3406 11965.4168104089 10253.553655451 14975.6163431803 6297.93 10399.3862668551 12607.8032104492 [819][M]+ [M+K]+ 390.183 63 9 175 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 Asperlicin;Ipolamiide;10-Hydroxyloganin;Morroniside;Compound;L-Alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioate C21147;C09784;C11659;C17000;C06492;C20925
M429T282 0.204094967681853 0.000274034163764746 0.00216450216450216 0.00148753851604947 0.00627572181209666 1 1 1 1.22369654436693 Sc:V_S 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 10.9055500006604 4.68082305147896e-07 0.00216450216450216 2.18382684985072e-05 0.00627572181209666 1 1 1 1.47294123199558 Sc:V_S 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 0.259793670914248 2.73970123889739e-05 0.00216450216450216 0.000299643146445992 0.00627572181209666 1 1 1 1.19918908631432 Sc:V_S 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
M429T445 0.332176983621834 0.0057319056515599 0.00216450216450216 0.0147300578678447 0.00627572181209666 1 1 1 1.11034477154132 Sc:V_S 0.280053148290093 0.280579605039795 down 9841 M429T445 429.038521694473 429.034898712551 429.04037607683 444.551 438.976 448.037 22 22 1903 5305.87 4135.97888888889 7715.6088888889 3944.08076923077 6743.44494117648 5360.53736842107 5932.78247619047 4273.19176470588 6285.02023529412 5722.79855555554 7359.88465384616 4846.2968125 2483.60699999999 5526.40376470588 4973.79130434782 4360.66478260869 6119.25 5970.80961538461 4615.07625 9009.68217391302 3232.77230674342 2823.2586111111 1367.74813842773 4671.478125 572.436599731445 2421.23625691732 [813][M+1]+ 28 4 283 TRUE TRUE 0 0 1 0 - - - - - - 1 trans-permethrin CPD-13112 5 4,4',6,6'-Tetranitro-2,2'-azoxytoluene;2,4',6,6'-Tetranitro-2',4-azoxytoluene;2,2',6,6'-Tetranitro-4,4'-azoxytoluene;Permethrin;trans-Permethrin C16411;C16412;C16413;C14388;C19864
M429T474 8.20216781636525 1.16131362659577e-05 0.00216450216450216 0.000166037222384777 0.00627572181209666 1 1 1 1.48877062317303 Sc:V_S 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 24.8609591797425 8.646297657314e-07 0.00216450216450216 3.08044004718305e-05 0.00627572181209666 1 1 1 1.82618817491282 Sc:V_S 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_2 121.146063098393 0.000218887221154087 0.00216450216450216 0.00126975284015571 0.00627572181209666 1 1 1 2.26669151165098 Sc:V_S 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 9.07575962956393 2.21853260741609e-05 0.00216450216450216 0.000261617731849458 0.00627572181209666 1 1 1 1.44883218280546 Sc:V_S 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 15.0712255513215 0.00013132750245923 0.00216450216450216 0.000887876622434256 0.00627572181209666 1 1 1 1.77342735931587 Sc:V_S 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_2 0.202670902693976 0.00380132222685968 0.00432900432900433 0.0105963077373465 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.16788666960706 Sc:V_S 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
M430T32 8.99619374776802 6.38794076308353e-05 0.00216450216450216 0.000538483003055154 0.00627572181209666 1 1 1 1.37741726426563 Sc:V_S 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 8.6011885134527 0.00365582574007897 0.00432900432900433 0.0103073245146543 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.21977427254895 Sc:V_S 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
M430T420 5.04509190584343 0.000144677453139215 0.00216450216450216 0.000949203580668386 0.00627572181209666 1 1 1 1.32689493017816 Sc:V_S 0.171137456659428 1.2351015490881e-07 up 9886 M430T420 430.263683805477 430.261976972072 430.266037235906 419.827 417.384 430.977 17 17 4464 3050.14678955078 1906.86210327148 2189.01288323653 1008.4109818308 2178.52973937988 1545.44041683799 8482.42266666666 8758.26190909091 7551.22176470589 8355.02526315791 6098.83333333333 5725.93235294118 9255.10263157893 6167.313125 3606.25524902344 1844.63194444444 1627.65090909091 1091.57346496582 2058.12740000001 1874.88299560547 24194.8285714286 22225.1451428571 5018.09539999999 13127.904 9481.59999999997 13990.86864 5 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M430T477 151.711648328565 0.000138708286302761 0.00216450216450216 0.000921352159356814 0.00627572181209666 1 1 1 2.28311943382077 Sc:V_S 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 27.7564147807425 2.81067452366962e-08 0.00216450216450216 4.4655541047005e-06 0.00627572181209666 1 1 1 1.82565199439858 Sc:V_S 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 6.79887680288537 6.16909872025257e-05 0.00216450216450216 0.000524440301185896 0.00627572181209666 1 1 1 1.34240194118424 Sc:V_S 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 - -
M431T195 2.58888041282207 8.04529964951335e-05 0.00216450216450216 0.000631724352504126 0.00627572181209666 1 1 1 1.02277121392096 Sc:V_S 0.242762486741168 0.109510592089783 up 9904 M431T195 431.093399070362 431.086340625322 431.096465428308 194.93 192.751 197.446 13 13 2559 7451.99487027255 2621.95669767442 6733.991875 4402.71157836914 6365.22458780223 6503.96663218531 11580.76 10052.3643114813 6127.68008695652 6085.27875 7827.32022222222 8124.33724242424 8733.66666666667 5529.4755 2986.0296 3015.86305664063 3416.5882627047 3158.43695407444 2956.73019804778 3595.0363100492 16004.2465 10101.3996 8076.81304734753 6404.23826086957 8693.29513057586 10322.9223420516 76 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Benzofenap;Khellol;Shanzhiside C18555;C09011;C17066
M431T30 106.671103254324 1.92349723384691e-05 0.00216450216450216 0.000236801643752231 0.00627572181209666 1 1 1 2.05011321830849 Sc:V_S 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
M431T319_1 0.0839815048181893 0.00581333879208156 0.00865800865800866 0.0148905063569723 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.18208870842648 Sc:V_S 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 8.65549296067036 0.001868885807741 0.00216450216450216 0.0061255897523309 0.00627572181209666 1 1 1 1.53077531030819 Sc:V_S 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 43.9140229810829 1.1586522508538e-06 0.00216450216450216 3.59776907631534e-05 0.00627572181209666 1 1 1 1.8967834454086 Sc:V_S 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 - -
M431T477 102.947046439444 1.49570056533497e-05 0.00216450216450216 0.000198028733633369 0.00627572181209666 1 1 1 2.29695283829026 Sc:V_S 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 8.33236662215442 0.000220428419301065 0.00216450216450216 0.00127552365802419 0.00627572181209666 1 1 1 1.38057895250518 Sc:V_S 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 - -
M432T260 5.26768600662561 0.0033531654326533 0.00865800865800866 0.00966965072153664 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.23237297554409 Sc:V_S 0.172188957354427 0.163515049849536 up 9936 M432T260 432.142693834686 432.141739293549 432.151568564938 260.464 257.757 272.714 15 15 5627 6267.15034816576 5238.11903381348 3390.63525390625 3785.36871615323 5100.30915222168 7965.14094848633 14280.198 19178.8228333333 14285.8515384615 11954.8354545454 12161.7673181818 13767.1845 15826.9211666667 10857.2842105263 6389.30301735618 1321.84000000002 4132.33959960938 4954.7957244873 1872.675 1720.08962180398 32054.7177599999 41334.7956666667 14142.9392 42402.1596086956 5103.43678283691 12879.3265454545 [M+K]+ 393.191 42 2 120 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 (-)-Tylocrebrine;Tylophorine;Diphenhydramine C10620;C10623;C14015
M432T30 45.8915621234511 2.29741555954842e-06 0.00216450216450216 5.70867775275606e-05 0.00627572181209666 1 1 1 1.93586637925542 Sc:V_S 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
M432T319 0.19220187142193 0.00321555915370305 0.00432900432900433 0.00938121403448351 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.26187957012008 Sc:V_S 0.459900131191079 0.296257988603997 down 9926 M432T319 431.604269401727 431.602649072821 431.613849482778 319.473 309.185 321.558 14 14 10404 7021.51695603591 7875.04711444561 10417.6689852201 5885.82603672573 3855.84800000001 8380.25860159738 10421.2837894737 7589.7868 6956.61700000001 2376 3758.80859375 5352.43871428569 3652.76340000005 4050.13445172991 12224.625 7365.75269230767 14222.24 9461.93923076922 3522.41138461538 34475.968125 7122.27617938702 3681.50975036621 631.031800000002 5418.9048614502 0 2162.60980224609 [821][M+1]2+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M432T32 6.8950400100157 0.00018169588927241 0.00216450216450216 0.00111434458538118 0.00627572181209666 1 1 1 1.27032127250278 Sc:V_S 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 0.169044391950461 0.00941093178629728 0.00216450216450216 0.021896759353156 0.00627572181209666 1 1 1 1.36390178252561 Sc:V_S 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
M432T373 0.263453655508981 0.00118497729163566 0.00216450216450216 0.00435368063055013 0.00627572181209666 1 1 1 1.02420603525014 Sc:V_S 0.153663896449148 0.103919065315131 down 9939 M432T373 432.169733346704 432.166593697269 432.172293064925 372.8635 370.745 381.284 24 24 19821 14473.6170349121 11294.49375 12856.845 10814.492631579 16009.0723809524 9044.61554545455 64780.1349999999 52791.9758333331 51097.8484374999 46158.4091499999 57557.2184210528 37353.84 47048.90905 45235.266 12854.754 12618.8684285715 16130.8297142858 27156.93045 24577.3706111111 45861.0962340426 15364.1729374999 6807.32106250001 3650.26454545455 10401.0473333333 6569.06779210708 12872.3271428572 [823][M]+ [M+Na]+ 409.179 3 4 46 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 alpha-1,5-L-Arabinotriose;Flecainide;Clavamycin C20571;C07001;C06667
M432T509 7.73630639487972 0.000297303833825793 0.00216450216450216 0.00158593519704621 0.00627572181209666 1 1 1 1.34521567536712 Sc:V_S 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 - -
M433T210 5.78122675170862 0.000227136861847414 0.00216450216450216 0.00129444890195834 0.00627572181209666 1 1 1 1.21623875390175 Sc:V_S 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
M433T242 0.122224901790966 0.000632140153747498 0.00216450216450216 0.00273942933564664 0.00627572181209666 1 1 1 1.35186657729389 Sc:V_S 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 - -
M433T252 6.6844991462776 0.00189699960437773 0.00216450216450216 0.00618840853181714 0.00627572181209666 1 1 1 1.45784868892882 Sc:V_S 0.0712387994925895 0.0142195681667934 up 9970 M433T252 433.167066395594 433.164943722369 433.168741434642 252.111 231.014 257.24 26 25 43945 26505.7950344828 22330.0880566038 29659.6610526316 19769.1960498047 20569.6171428571 19944.6736111111 55214.6121785715 56108.4169565218 54743.7231428572 54692.9630454546 55363.4030952381 57552.8139999999 63229.6085714285 61824.3211363637 9163.13500000001 24571.0278095238 37339.1794736842 14006.2816818182 2116.6288 15293.6257142857 77653.1509111112 56401.6766666666 279578.015217391 167843.855 203553.950571429 192484.455545455 [826][M]+ [M+K]+ 394.207 52 12 143 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Zizybeoside;Oseltamivir C17564;C08093
M433T34 13.172608180181 9.01015769679727e-06 0.00216450216450216 0.000139018929187986 0.00627572181209666 1 1 1 1.67403401421062 Sc:V_S 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 9.47037090350002 7.93467746099068e-08 0.00216450216450216 7.55909333589726e-06 0.00627572181209666 1 1 1 1.61458128096229 Sc:V_S 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
M433T381 0.3045544409976 9.05665958560714e-07 0.00216450216450216 3.14097778017649e-05 0.00627572181209666 1 1 1 1.22365210591269 Sc:V_S 0.0717727609642413 0.068575629985018 down 9965 M433T381 433.120276104041 433.117732687222 433.121897511079 380.511 378.646 382.117 21 21 5164 9458.81300000001 8305.48693333334 8956.36000000002 10303.6926111111 12631.9642105263 11417.8697916667 10862.844 11351.8786666667 11669.4246 11668.2705882353 12939.6133333334 10730.944 11747.82 11918.8602631579 18573.115 12229.008 14291.7542857143 15048.465882353 8889.99594736844 13957.7100000001 4798.88525 7760.23810195923 4743.5651184082 5577.55834601907 5869.09353065491 7295.9239654541 [M+2Na-H]+ 388.142 23 1 180 TRUE TRUE 1 score{1}adduct{(M+H)+}name{Apigenin 7-glucoside}labid{n02370} 0 1 1 Apigenin 7-glucoside HMDB37340 - C04608 578-74-5 5385553 0 - - 1 N5-Dinitrophenyl-L-ornithine C04541
M433T396 2.64489926980528 0.00022505389209056 0.00216450216450216 0.0012875710994203 0.00627572181209666 1 1 1 1.02391590634328 Sc:V_S 0.293424762379887 0.048026171906686 up 9955 M433T396 432.983159914929 432.982062541527 432.9846050714 395.671 392.893 397.455 24 24 5184 21426.3893928571 8040.5142857143 12340.4975 25158.4769230769 24395.9921071428 19610.8075862069 7235.3717647059 10622.6024761905 15629.2297567567 14123.7301500001 16308.3973461539 20231.907 17288.2303448276 12424.665 11194.182 8392.7166111111 5229.02411998402 6013.61357142855 8042.92424999999 6466.23518510298 23866.5304761905 17251.0411764706 16761.8614285715 23870.2718787879 24386.5788461538 26769.0870434782 [M+2K-H]+ 356.064 18 1 44 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M433T478 19.4735965087227 1.33046987687928e-05 0.00216450216450216 0.000182254305094746 0.00627572181209666 1 1 1 1.80809917881842 Sc:V_S 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 2.91522646509025 0.000404644930841204 0.00216450216450216 0.00197242316522673 0.00627572181209666 1 1 1 1.01001655435052 Sc:V_S 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 6.20029021396041 0.0001947045711051 0.00216450216450216 0.00117420552375369 0.00627572181209666 1 1 1 1.33943476837077 Sc:V_S 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 0.152332664694068 0.000106355318096018 0.00216450216450216 0.000762450899301759 0.00627572181209666 1 1 1 1.18093695354644 Sc:V_S 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 - -
M434T253 4.58099892094399 0.00111674034609281 0.00216450216450216 0.00416677760996925 0.00627572181209666 1 1 1 1.23393094378341 Sc:V_S 0.18070967403398 0.144819918958281 up 9999 M434T253 434.17024415926 434.16635752204 434.172047530853 252.623 224.409 264.028 21 19 9687 7104.86038235294 6017.20907194718 8301.70208254727 7061.99096016262 6839.51293945312 7190.36468069894 12838.5586 17550.0045853659 12342.3902608696 15285.9437916667 15507.85292 21263.7046351351 15080.091 15648.5804347826 4855.46373529412 9998.40589488636 6936.08742857144 6959.919 2067.825375 4864.79529870075 18482.31 14367.64 59559.225 36433.76 44164.7601428572 43320.7658749999 [826][M+1]+ 52 6 205 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 12alpha,13alpha-Dihydroxyfumitremorgin;Fluvastatin;Cetraxate C20605;C07014;C03256
M434T302 0.190252690217326 2.07810159304586e-05 0.00216450216450216 0.000249818409298979 0.00627572181209666 1 1 1 1.13755361188616 Sc:V_S 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 12.825730304381 1.03226590572726e-05 0.00216450216450216 0.000152084589644553 0.00627572181209666 1 1 1 1.57757325863004 Sc:V_S 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 - -
M434T341 3.23339407186232 0.00181063282319572 0.00216450216450216 0.00598976086165226 0.00627572181209666 1 1 1 1.03530333076248 Sc:V_S 0.426783088319452 3.28694918498751e-08 up 9985 M434T341 433.918050121835 433.913294842589 433.922138089799 341.272 327.225 344.374 16 15 2127 1460.37111111111 1255.5697517395 461.719999999999 4788.52989999998 2846.14545454547 2522.75090909092 924.800000000009 1520.355 1355.77380000002 720.762428571423 912.774599999989 2512.69444444443 1177.925 1590.56584615385 1042.5486831665 1907.49833679199 896.44660949707 880.131615532769 1205.46059090909 618.668571428575 4267.36972427368 4984.07551269531 5509.21961975098 2015.8037109375 2837.88180881076 3519.18514251709 [M+K]+ 394.956 171 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M434T459_1 337.68050276955 3.96325976727629e-09 0.00216450216450216 1.35787001520759e-06 0.00627572181209666 1 1 1 2.3559438979464 Sc:V_S 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 32.1628447607594 1.035359015461e-09 0.00216450216450216 6.40669260251312e-07 0.00627572181209666 1 1 1 1.92367869082719 Sc:V_S 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 0.103774642750824 0.00117384979352517 0.00216450216450216 0.00431954679889684 0.00627572181209666 1 1 1 1.37094135182998 Sc:V_S 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 - -
M435T259_2 10.5726484378316 0.000175198238561374 0.00216450216450216 0.00108984428082861 0.00627572181209666 1 1 1 1.51026083549881 Sc:V_S 0.0783892351638139 0.0716829459862233 up 10029 M435T259_2 435.182417176538 435.181248509052 435.184331495963 258.94 239.547 277.788 33 23 78677 23207.151 14767.3378461538 39069.5689523811 66308.4872 30303.72 56107.9081199999 130960.930901639 126115.628903226 125910.192 114478.6965 125459.462954545 116644.068516129 147266.504391304 120369.584318182 10846.7234 7881.97666666665 28920.0071428572 6292.90835294117 7520.97105268999 8908.08062299092 431410.962666665 299516.833857142 86498.8381591797 112177.30344 51939.8110000001 112999.0128 [M+H-2H2O]+ 470.193 63 15 170 TRUE FALSE 0 0 1 0 - - - - - - 1 limonin LIMONIN 5 Limonin;Zapoterin;Butyrylmallotochromene;Drummondin;Isobutyrylmallotochromene C03514;C08788;C08997;C09004;C09009
M435T34_2 4.95684935106468 0.00170704075435735 0.00216450216450216 0.00573091894602496 0.00627572181209666 1 1 1 1.39206335242451 Sc:V_S 0.58002168733469 1.24277756418273e-08 up 10039 M435T34_2 435.287298002531 435.274846404148 435.289509550377 34.306 31.822 59.245 21 20 5008 4125.54882202148 2378.8269 5220.79748153687 1732.87725 6311.33853721619 2820.05182189941 3029.55063157895 1780.908 1508.53066666667 2141.03125 2372.0665 4415.76259259259 6597.63899536133 1982.4245 3805.54327272727 2306.61779310345 477.1764 1123.88529411765 5301.2501449585 1551.44785714286 10108.5722222222 17214.6762857143 13098.169125 6864.36666666666 7432.32 12117.3035714286 [M+2Na-H]+ 390.321 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M435T35_1 10.1186400679507 5.91126397605731e-06 0.00216450216450216 0.000105460896155548 0.00627572181209666 1 1 1 1.51167972144924 Sc:V_S 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 16.1418122277662 1.03844285422356e-06 0.00216450216450216 3.36970948940188e-05 0.00627572181209666 1 1 1 1.78185487701231 Sc:V_S 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 36.213450078902 5.98046642950423e-06 0.00216450216450216 0.000106211999715531 0.00627572181209666 1 1 1 1.87279562641527 Sc:V_S 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
M435T42 4.83503834513953 0.00359346659846348 0.00432900432900433 0.0101705312465419 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.19500711429173 Sc:V_S 0.323583552378753 3.67366696889765e-08 up 10033 M435T42 435.198330176642 435.192538969324 435.207131795365 41.95 30.886 54.946 16 15 24019 24577.8 6865.84230769231 12450.048 5605.16873753866 4326.53538461538 8858.205 18772.1126428571 14290.1452222222 8644.98119820489 12113.8497857143 12511.6759777069 8127.80764897664 20417.2540944417 11077.1151176471 4433.20262824164 893.842727272727 3822.38461538462 2900.95 5333.06051890055 5556.02352941177 37489.6853333333 19875.1951428571 12262.1723076923 26623.1921136039 44373.8140901838 61053.2067587716 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M435T463_2 9.01349952267504 0.0105004259027568 0.00216450216450216 0.0239158286204401 0.00627572181209666 1 1 1 1.63477923234698 Sc:V_S 0.530130901157795 1.26928783992279e-07 up 10042 M435T463_2 435.49341988333 435.487075359648 435.498475784776 462.598 445.946 481.952 18 14 5964 0 0 0 0 0 0 107.871428571429 4893.59190000002 8209.67724999998 9393.31555555556 8021.63076923078 13774.0658823529 7170.36520689656 7020.01579999999 0 47.8905404897837 437.641111111111 0 0 0 18152.9723076924 24565.0674666667 19055.8909523809 3264.94694117646 10857.9935714286 14557.5128571429 [831][M+1]2+ 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M436T201 3.86122366280455 0.0127372845485002 0.0411255411255411 0.0279172765164408 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.05385773947096 Sc:V_S 0.176782426496538 0.175204626684903 up 10060 M436T201 436.216789663951 436.20637165358 436.219149763636 201.076 190.718 206.023 21 21 4481 6335.85704761904 5169.25954861111 9212.56799999998 4573.19112933124 2400.06505263158 6941.02933333334 5832.90457142857 11299.1091891892 8631.5455 8425.09974074075 8442.15281081082 8331.84504166668 8536.03793103448 7368.16824999999 4734.97817758413 3143.61282348633 3393.9264 2106.58016649882 702.6954 2174.3155 20494.4153846154 25110.281625 12079.66921875 12306.3525925926 14099.8692380952 2405.76 [M+Na]+ 413.237 99 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M436T260 6.55113189089847 0.000162683380650978 0.00216450216450216 0.00103611511717961 0.00627572181209666 1 1 1 1.29763429477349 Sc:V_S 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 - -
M436T376 11.6388896264521 0.000692596911350197 0.00216450216450216 0.00293225130959462 0.00627572181209666 1 1 1 1.46595708484744 Sc:V_S 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 0.0499900768036133 4.92660414298022e-10 0.00216450216450216 4.1372917792156e-07 0.00627572181209666 1 1 1 1.87322232706641 Sc:V_S 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 38.5815417717455 6.11488882993514e-07 0.00216450216450216 2.53143478780097e-05 0.00627572181209666 1 1 1 1.81846373474731 Sc:V_S 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 - -
M437T243 0.106237695363925 0.00891627231615687 0.025974025974026 0.0209699167075528 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.26041188752016 Sc:V_S 0.189395038182506 7.2909203457004e-08 down 10067 M437T243 436.865280374049 436.860850111887 436.867549376138 242.684 236.681 248.271 21 20 3021 9908.49043243244 2627.89290182931 20471.1291891892 12306.153 5906.18777777778 1161.1926 11105.6711785714 8089.57552 10408.1705357143 13874.6385555556 12935.3482222222 8801.1280625 9937.68799999999 11798.0034074074 19188.8579310345 28984.34 1118.323 8398.71903846154 7630.25511111111 3767.22258934608 2089.6261432789 1481.34336090088 1885.05842105263 3242.89328280362 824.301147460937 2897.50833333333 65 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M437T276 0.0785855016809441 0.00039912119655409 0.00216450216450216 0.00195275401909548 0.00627572181209666 1 1 1 1.84528498278118 Sc:V_S 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 0.0192434433308223 8.04214565138286e-05 0.00216450216450216 0.000631724352504126 0.00627572181209666 1 1 1 1.96567644554471 Sc:V_S 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
M437T335 3.2197577942398 0.000347182069796741 0.00216450216450216 0.00176931928677949 0.00627572181209666 1 1 1 1.11436644240741 Sc:V_S 0.111110811606486 0.106742469969805 up 10072 M437T335 437.023376272218 437.015666548694 437.025971259138 335.179 317.924 348.883 27 25 10963 8842.12500000002 8485.17773684211 18812.9306640625 5973.11999999999 8855.70865384616 8601.04538461537 15170.9450666667 16201.6062272727 11631.4482352941 17028.56 15105.8205555555 14220.77 14636.116 16112.3599565217 8376.66516666666 6959.60000000002 10557.6117647059 5285.75655 2770.02150000001 8578.57066666665 22686.1684210526 26436.2122727272 53246.2736842103 24300.7341538461 26790.9407999999 40140.8785909091 78 4 53 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M437T347 4.27588052627822 0.00272821350416414 0.00216450216450216 0.00821819271546447 0.00627572181209666 1 1 1 1.03044772444736 Sc:V_S 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 9.08107621590728 0.000140470242859685 0.00216450216450216 0.000927813845674897 0.00627572181209666 1 1 1 1.42881862573308 Sc:V_S 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 0.132597476236375 0.000374939607013051 0.00216450216450216 0.00186547477398514 0.00627572181209666 1 1 1 1.45364055883635 Sc:V_S 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
M437T442 0.250578766894244 6.78691508643533e-07 0.00216450216450216 2.64793544974351e-05 0.00627572181209666 1 1 1 1.29656855721847 Sc:V_S 0.252050584074149 1.98730295239189e-06 down 10083 M437T442 437.158260718212 437.156286274279 437.160036823958 442.0535 440.139 443.457 18 18 6835 6978.43210344828 17750.4298125 18513.1376428572 11079.57375 14357.9311764706 7961.22251020408 8791.74084210526 6905.88299999996 8123.84807142859 11481.6186875 12862.3522727273 8062.61003023035 8826.6568627451 12794.7382121839 8565.56116666668 12882.6984210526 14599.565882353 10370.4 9243.91 12028.055 5082.67412990994 4309.38225779814 6116.63001335992 5880.55818256579 6296.6454001034 5427.90165441176 [835][M+1]+ 31 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Sanggenon;Neoisostegane;Cinncassiol;Ptaquiloside C17869;C10707;C17659;C19515
M437T476 19.2133912277642 2.18769190990653e-05 0.00216450216450216 0.000259020078396486 0.00627572181209666 1 1 1 1.60904788102316 Sc:V_S 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 - -
M437T478_2 23.2344300270847 5.68053295526122e-06 0.00216450216450216 0.000103386835107455 0.00627572181209666 1 1 1 1.73425498428525 Sc:V_S 0.596966898504293 1.19632796861547e-08 up 10069 M437T478_2 436.98810213312 436.985776639464 436.989340744155 477.8615 471.007 503.558 28 23 19992 6721.92 3514.21411764706 2041.41679382324 10019.1733333333 12219.9655172414 13662.7625 143005.031909091 132497.608380952 101318.1888 97197.9387500001 81961.0794090909 191585.479292308 268730.123125 13210.4968421053 9897.50473684211 1749.23081461589 2931.815143932 7478.68857142857 4403.06282608696 10629.7501190476 62811.2817391305 75844.1709473682 52078.3285454545 61970.6618863637 24041.3395833333 23778.2530499999 [M+H-H20]+ 453.986 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M438T122 0.059530727317064 0.0147183741696473 0.0151515151515152 0.0312353655437803 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.58942260513801 Sc:V_S 0.305849280039314 1.50500435029561e-08 down 10099 M438T122 437.895980177944 437.893394368289 437.896961603308 122.142 109.499 143.058 24 20 30420 4411.86566666666 283.728960562443 47434.3449104478 2841.09655172414 6069.28883333333 266.950725686961 22150.0007368421 41570.1354385965 53025.6298135593 54118.1700952381 66317.4597313433 66022.4426666667 41229.0446785714 45000.379671875 158052.133767857 667593.520854839 6636.72814814815 26428.2582424242 52291.9725555556 3684.13845 102.543994188309 854.427249145508 56966.0787093023 1311.76738750071 937.984934973338 1194.17306666667 139 2 134 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M438T278_1 0.0502832603560478 0.000326785329213872 0.00216450216450216 0.0016992521754918 0.00627572181209666 1 1 1 1.71981573452608 Sc:V_S 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 3.24818111899635 0.000745189775848617 0.00216450216450216 0.00308819041052245 0.00627572181209666 1 1 1 1.05031960886086 Sc:V_S 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
M438T42 0.179160018022818 0.000130801613631597 0.00216450216450216 0.000885339419382085 0.00627572181209666 1 1 1 1.34864628429388 Sc:V_S 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
M438T477_1 25.6906349684034 2.81848972025693e-05 0.00216450216450216 0.000305128762809031 0.00627572181209666 1 1 1 1.69634335867045 Sc:V_S 0.540238903003501 2.27700426800133e-09 up 10101 M438T477_1 437.987565988031 437.982954856681 437.988527946038 476.6605 470.365 488.697 20 20 13533 5040.56077194214 3603.84450497835 1964.36435699463 12021.0104285714 7972.863625 6805.82933333334 99637.3420799998 87271.1500000001 75205.0792380953 64022.0346818182 50865.8821818182 117825.146595745 161155.476363636 11319.9826086957 7597.62432 1548.75442504883 3602.92903275923 4943.89094117648 3117.39700000001 6990.46525 40781.2602 43009.4798666668 34490.202 125815.999385714 15638.0887500001 17157.8377821181 [841][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M438T477_2 41.1988015656855 7.04992366675464e-05 0.00216450216450216 0.000574002441482232 0.00627572181209666 1 1 1 1.85240896413249 Sc:V_S 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 5.54461678995252 0.00216580386502572 0.00432900432900433 0.00685034820262793 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.38274400184975 Sc:V_S 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 0.104514592579074 0.00129424882315976 0.00216450216450216 0.00463867461450704 0.00627572181209666 1 1 1 1.34850731161521 Sc:V_S 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 8.8372289651704 0.000206188300103459 0.00216450216450216 0.00121450693603025 0.00627572181209666 1 1 1 1.50967130359769 Sc:V_S 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 11.3139501535641 4.21410949276033e-06 0.00216450216450216 8.51293561965347e-05 0.00627572181209666 1 1 1 1.52904501795983 Sc:V_S 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 - -
M439T31 14.6279242812559 4.88489546041199e-05 0.00216450216450216 0.000447287507227911 0.00627572181209666 1 1 1 1.66364986593223 Sc:V_S 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 53.5625545318734 2.17491427427041e-05 0.00216450216450216 0.000258026913446995 0.00627572181209666 1 1 1 1.66115260816221 Sc:V_S 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 3.77039798757597 0.000811230253953055 0.00216450216450216 0.00328091988157072 0.00627572181209666 1 1 1 1.058629901309 Sc:V_S 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
M439T351 3.58315549858526 0.000675721359875686 0.00432900432900433 0.00287738356684478 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.13716873577408 Sc:V_S 0.088692044294018 0.0873387856806234 up 10132 M439T351 439.119737929234 439.114486591092 439.12136193941 351.452 339.453 353.529 16 15 15479 53087.2047931034 40042.3342298425 55941.4308333334 21322.808275862 23974.7128076923 46755.1533333333 37270.7352692309 32661.2421052632 34055.5252227783 32753.2671370073 39633.3463953488 36794.5071428572 30167.8971428571 33728.7790000001 12803.5260980779 4015.64712524414 11480.0472624406 9316.76257894741 14688.4864873471 12935.4699839716 69517.7190173921 55378.8138040396 75244.4599999998 23991.2121316661 59456.9240000001 45971.7185714285 49 8 18 TRUE FALSE 0 0 1 0 - - - - - - 1 S-adenosyl-L-methionine S-ADENOSYLMETHIONINE 0 - -
M439T369 8.62419545166782 0.0035602020216357 0.00432900432900433 0.0100958261380538 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.30396127139967 Sc:V_S 0.0256473166809375 0.0247195848655175 up 10130 M439T369 439.119877695177 439.117280034905 439.121802619171 368.944 363.213 388.293 32 24 101604 161320.960526316 217598.988923077 123404.930526316 77446.179 72466.7359999998 109538.13465 159898.213 152035.305681818 157967.60047619 146944.557692308 153710.788 154009.435714286 151168.463285714 144739.67115 29012.3808684211 17564.556 22661.6988888889 11470.3009298573 5595.72564697266 14358.6334545455 323251.068571429 468721.196999999 30446.9385 177099.557142857 53874.3953749999 174622.929545454 [843][M]+ [M+H-H20]+ 456.141 3 13 44 TRUE FALSE 0 0 1 0 - - - - - - 1 S-adenosyl-L-methionine S-ADENOSYLMETHIONINE 0 - -
M439T476 11.6435899257649 8.70150902016353e-06 0.00216450216450216 0.000135322277182622 0.00627572181209666 1 1 1 1.51100832932559 Sc:V_S 0.484467933991528 1.81915562636647e-08 up 10123 M439T476 438.98715975708 438.985506892553 438.990440997545 476.063 465.257 484.808 17 17 4106 1087.99999999999 1620.29412520559 2266.47985839844 4141.42494117648 2351.52447509766 5370.33 33212.2429428571 21186.2606666667 22399.65 18154.6016 13190.84435 21628.6309090908 39591.7656428572 5390.90765090216 2936.80260869565 1068.30499999999 477.62857142857 1934.91791992187 1007.20983581543 2110.04813690186 11421.5885882353 18001.2666956522 8800.23300000001 19856.407602946 6653.30769230769 7193.66070556641 [M+CH3CN+H]+ 396.958 115 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bismuth C13102
M439T508 26.1604666880902 9.34848219054166e-06 0.00216450216450216 0.000142555259551489 0.00627572181209666 1 1 1 1.89447893946013 Sc:V_S 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 - -
M440T122 0.0271899186726115 0.00453887828354859 0.00865800865800866 0.0122365494106124 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.6537136094631 Sc:V_S 0.336131924732027 0.063080353568646 down 10153 M440T122 439.894521161273 439.892595911644 439.896665716912 122.348 102.047 136.728 25 20 41703 5573.33333333333 679.114723205566 59139.5445416667 3895.13026923077 14372.1805686274 232.595716368477 26576.6192592593 53857.728969697 72349.7214237288 68295.6105737705 83284.277 83681.490625 100447.393984375 57253.5468333333 136790.556965517 786195.158727273 7615.49433962264 32682.7307051282 67594.0657608695 5788.42 985.865950012207 1455.06710499731 29431.22 1924.12656229193 605.450993942002 450.52 139 4 194 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2,5,6-Tribromo-1-methylgramine C16860
M440T180 0.145787027541771 0.0003692654085992 0.00216450216450216 0.00184809306810565 0.00627572181209666 1 1 1 1.40340392723042 Sc:V_S 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 0.145553837489174 0.00290978635879202 0.00216450216450216 0.00864771441362936 0.00627572181209666 1 1 1 1.4246954029986 Sc:V_S 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 4.60811147167542 0.00288799400434503 0.00216450216450216 0.00859589919647355 0.00627572181209666 1 1 1 1.01779462186503 Sc:V_S 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
M440T366 5.92126283280596 0.000879379660138555 0.00216450216450216 0.00347524929890722 0.00627572181209666 1 1 1 1.28552341919087 Sc:V_S 0.143178175963154 0.134901092422182 up 10160 M440T366 440.123821631013 440.12208631688 440.12644736566 366.282 350.002 378.047 27 21 17457 34419.8736842106 23515.387368421 24706.08 18045.9128571429 13514.3634444444 38597.3210952381 31560.055 31829.7836363636 29029.266 41962.5709365079 29277.5538095238 29106.1331818182 27984.6135652174 29255.2790909091 4200.90790430705 5804.86998317553 5512.30618286133 4545.7024710519 4831.02156066895 3818.45999999999 64783.7357142856 81505.8190476189 17386.0714285714 31100.236 14314.1426086956 33774.419 [843][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M440T43 5.1457048869629 1.04040532844508e-06 0.00216450216450216 3.36970948940188e-05 0.00627572181209666 1 1 1 1.1221685146829 Sc:V_S 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 70.9000450841159 4.60745150265159e-08 0.00216450216450216 6.15565992234941e-06 0.00627572181209666 1 1 1 2.21369308522176 Sc:V_S 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_2 263.847478510699 8.17339561648378e-09 0.00216450216450216 2.00196541654868e-06 0.00627572181209666 1 1 1 2.4404266526729 Sc:V_S 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 - -
M441T281 0.0962359321747297 0.00336601193118605 0.00216450216450216 0.0096965046352907 0.00627572181209666 1 1 1 1.59323021467869 Sc:V_S 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 7.39237108210867 0.000273018058795657 0.00216450216450216 0.00148399136258 0.00627572181209666 1 1 1 1.24947578608339 Sc:V_S 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 0.0403876062769427 0.000242312363252589 0.00216450216450216 0.00135789630827488 0.00627572181209666 1 1 1 1.96979070928983 Sc:V_S 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 - -
M441T366 3.68221180400813 0.000252212448857958 0.00216450216450216 0.00139481491466153 0.00627572181209666 1 1 1 1.17609654825146 Sc:V_S 0.0745473901644084 0.046539346597253 up 10183 M441T366 441.119675453305 441.111081665776 441.122958904568 366.282 349.662 382.857 27 22 8887 23162.556 13361.4 25105.0173913044 10801.842882353 12607.5182142857 15326.4681818182 20609.1404761905 21019.7300869565 20190.777047619 19397.7333333333 18323.36 18545.6291304348 16213.10655 17437.574117647 8124.96359507243 5426.14156272195 4917.98470588234 2968.79399999999 3378.76542736235 8794.05643005371 37328.8209130435 53520.01475 15171.3830769231 18362.8666666667 20564.3197692308 22440.0261904762 [843][M+2]+ 3 1 236 TRUE TRUE 0 0 1 0 - - - - - - 4 isoliquiritigenin 4'-glucoside;barbaloin;benzyl 6-O-β-D-apiofuranosyl-β-D-glucopyranoside;benzyl alcohol 6-O-β-D-xylopyranosyl-β-D-glucopyranoside CPD-7391;CPD-11590;CPD-14739;CPD-14734 6 Hallactone;Barbaloin;Isoliquiritin;Liquiritin;Isobarbaloin;Polygonimitin C09105;C10305;C16978;C16989;C17778;C17809
M441T43_2 8.33600436676186 6.82523592875878e-07 0.00216450216450216 2.64793544974351e-05 0.00627572181209666 1 1 1 1.38321789060841 Sc:V_S 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 45.0450714975062 2.18782682178398e-07 0.00216450216450216 1.39794999694099e-05 0.00627572181209666 1 1 1 2.00449106985769 Sc:V_S 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_2 106.503829460522 0.000117518616173569 0.00216450216450216 0.000821342993440623 0.00627572181209666 1 1 1 2.33398660438657 Sc:V_S 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 5.19123478410771 2.71108117086841e-05 0.00216450216450216 0.000297611403603174 0.00627572181209666 1 1 1 1.01762326781059 Sc:V_S 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 - -
M442T33 19.4633185900816 0.00163291763104362 0.00216450216450216 0.00553347280522818 0.00627572181209666 1 1 1 1.50618769142884 Sc:V_S 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
M442T399 4.16124689765663 1.1826381931067e-05 0.00216450216450216 0.000167926053579172 0.00627572181209666 1 1 1 1.36340693097791 Sc:V_S 0.197625898297042 0.0529908718214318 up 10203 M442T399 441.974180395124 441.973464549131 441.975916091023 398.731 395.503 401.578 26 26 56515 85321.1538421055 62104.9429599999 65421.3602564103 89884.7668571428 81641.5385517242 74168.7142857143 66518.0719411764 91955.3622647059 88505.2657894737 95220.7376470587 99085.9806000001 103494.120947368 81038.6529333336 54704.3269500001 46651.455 54384.0060000002 31019.5869999999 24736.0734 33651.4161176471 33193.296 196821.105882353 213883.17368421 137963.393513514 153798.274736842 163304.505 112907.316842105 [852][M]+ [M+2K-H]+ 365.056 18 19 72 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M442T435 0.0773216363874086 4.96757120389306e-05 0.00216450216450216 0.000449385981904073 0.00627572181209666 1 1 1 1.62711171055122 Sc:V_S 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 0.233734499960254 0.0077888845276192 0.0151515151515152 0.0188501266758376 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.09264278699516 Sc:V_S 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 0.096786935532249 0.00637469334182879 0.00865800865800866 0.0160383628546717 0.0193705438234458 0.944444444444444 0.833333333333333 1 1.3465590131926 Sc:V_S 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 0.253186216397306 0.00056697490645752 0.00216450216450216 0.00253072284556608 0.00627572181209666 1 1 1 1.20592147506489 Sc:V_S 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 - -
M443T293 3.18998331038531 0.0126453805338781 0.0151515151515152 0.0277943052788942 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.01469398591184 Sc:V_S 0.242033980570728 5.83709539790904e-09 up 10244 M443T293 443.296284848341 443.294636985235 443.298879616545 292.864 289.934 296.406 16 16 3030 440.136671278212 866.776531982422 1003.77459106445 1530.01751986417 654.329248046875 1354.58780517578 2978.92833333334 4098.11759999999 5037.00874999998 4503.63818181818 3657.04975000001 2366.678625 4235.48273913043 2983.49099999999 1604.57142857143 1780.93709999999 1692.64021809896 750.005850219727 227.906622992622 1468.62499999999 10072.8833333333 10510.1706666667 2160.68997192383 9792.12500000002 6327.95588235294 4364.76444444445 182 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 L-Ascorbic C20340
M443T344 0.265443977572215 0.00836897531721242 0.0151515151515152 0.0199137912982122 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.02714345656942 Sc:V_S 0.0674553974701708 0.0355169119621896 down 10220 M443T344 442.936691658031 442.934385217622 442.937801487899 344.156 340.676 345.106 19 19 3182 10772.1228571428 2865.93224999999 3174.62285714286 3603.77333333332 5307.0725 6140.67428571428 6795.44304545456 6663.60799999999 6353.87066666665 5528.34333333334 6111.52876923075 6700.31643750002 6971.35633333332 6042.37740000004 6860.6175 6424.02133333332 11336.4254 3544.07500000001 1108.95953369141 8104.17 3533.44200955904 3788.32117462158 1214.76618840144 2406.81796029898 1505.53614298503 954.688230074369 [847][M+2]+ 4 1 32 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M443T36 0.241927575298727 0.00221291930470227 0.00216450216450216 0.00697514537945969 0.00627572181209666 1 1 1 1.10930392550756 Sc:V_S 0.295353549403779 0.140405730379117 down 10219 M443T36 442.866645894663 442.863652877369 442.869770736196 36.459 30.576 38.287 18 17 1894 4334.16428571429 250.55231751336 5271.957 3802.37272727272 3966.70506382979 648.575836528431 5906.10557142857 4965.74523076923 4873.49918181818 4253.53784615385 3165.22453846154 3771.873875 2408.9 2536.91869481405 1804.4 5854.0475 2283.085 2448.35416666667 3835.73333333334 4390.05771428572 364.306786060333 404.607818603516 1035.51212914785 0 1344.690945712 805.780562019348 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M443T394 3.32471286261771 0.00378714606707743 0.00865800865800866 0.0105761226391043 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.00169533779759 Sc:V_S 0.136749096036904 0.121377268560735 up 10235 M443T394 443.151749186745 443.145842804546 443.154953929527 393.9045 380.147 412.808 24 21 2130 11427.5361328125 2570.62153846155 10063.2454861728 4669.18262499999 2964.92307692308 9224.62319113992 8536.81661538462 10113.3069402521 7728.19976923077 9368.81521739133 10515.5137997582 7701.06680000003 9130.74300000001 6928.29333333333 4047.11909090908 2520.67499999999 1922.84225000001 1505.77 1844.75294117647 3843.6597368421 11386.6157894737 8655.0765 17660.4501521739 3586.33009090909 15556.5038461538 11251.3074074074 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Pitavastatin;Lamioside C13334;C11645
M443T399 3.2340429073175 1.06268857599489e-06 0.00216450216450216 3.41657627706139e-05 0.00627572181209666 1 1 1 1.2076543490329 Sc:V_S 0.17402233933031 4.72656306502133e-08 up 10222 M443T399 442.977118186088 442.973050496352 442.97889300342 398.8325 395.503 405.737 26 25 10252 13820.4810555556 14033.34 11102.1166666666 17930.6034545454 16398.9314210526 12310.4955555555 12586.084 13991.4386842106 16524.7764705883 19074.685 16593.0694 15378.6450624999 15921.2917 10760.4688235294 8207.19250000002 10115.9103333334 6795.76500000002 5558.05628159467 5595.25250000001 6761.48000000002 31697.3647058824 35834.9694117647 25039.3894117647 23478.9942857143 29066.1736470588 17516.0458823529 [852][M+1]+ 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aluminoparaaminosalicylate C13104
M443T415 4.41773579037438 6.80206160204031e-05 0.00216450216450216 0.000561599987747106 0.00627572181209666 1 1 1 1.21058851513518 Sc:V_S 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
M443T456 3.33937976317337 0.0231573048278181 0.025974025974026 0.0454145842970238 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.02331859697646 Sc:V_S 0.301614008777665 0.28201216089745 up 10232 M443T456 443.121687215447 443.113884308655 443.125954395809 456.449 449.916 474.849 15 15 9569 3043.37651600557 2708.027 2450.465 8002.04632383404 6723.22742596795 3493.6019483997 5724.28928571427 10151.0956070844 6036.92896969698 9093.79536290323 9600.92618181818 4326.619 9810.80187155984 10553.3382434845 18660.3306348396 2445.672 3049.96153846154 4280.01673081342 2836.12692260742 1044.92842105263 49755.7836363636 11095.43 9801.89208888888 61723.0466666667 11416.3057037037 18084.9868448276 80 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione;Myxochelin;Osajin;5,12-Dihydroxanthommatin C14918;C12220;C10511;C03476
M444T308 5.93425492722398 0.00851119704210318 0.00865800865800866 0.0201909087215511 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.1943620558951 Sc:V_S 0.536280739521345 0.21989152836962 up 10255 M444T308 444.063111308287 444.05838240268 444.070888427544 308.377 300.763 319.193 17 16 8136 32474.0601379311 43900.7174072266 23128.3595744681 35285.9801886792 56515.8896296296 23353.616 42433.8821428571 22322.263 26399.148727417 11451.3525641026 22751.0710981097 25413.0530232558 22222.7571176471 1129.90899999999 10071.072 9527.87066666667 24795.0888600069 35084.4958421053 9580.47814285713 13201.42655 15753.2776470588 22099.1493641246 19593.0840472053 27674.724489212 20721.0257963293 24827.6215105329 35 2 42 TRUE TRUE 0 0 1 0 - - - - - - 1 5'-(p-nitrophenyl)thioadenosine 5-P-NITROPHENYLTHIOADENOSINE 3 Cefaloglycin;L-Galacturonic;D-Galacturonic C13440;C17388;C17477
M444T323 0.16225239483226 0.000145902754030803 0.00216450216450216 0.000953517887237439 0.00627572181209666 1 1 1 1.39281718120273 Sc:V_S 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 0.298737486551976 0.000131323758126314 0.00216450216450216 0.000887876622434256 0.00627572181209666 1 1 1 1.0468009551751 Sc:V_S 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 - -
M444T399 3.49366375858679 2.74028968537633e-06 0.00216450216450216 6.45393137830759e-05 0.00627572181209666 1 1 1 1.2695291721748 Sc:V_S 0.176570025737058 0.0216473624027884 up 10250 M444T399 443.971535026032 443.970623350191 443.973029034248 398.6835 395.503 401.578 26 26 42016 59076.4781052633 42130.3828235294 45670.2400000001 63648.5647058825 64023.7738947367 54945.5804210527 50398.1146666665 66206.8931764707 66011.6468000002 69521.1715000001 69831.5497 73869.968470588 62937.6588235295 41268.919263158 35962.23375 43322.5053333332 24733.3019999999 23613.3711666667 26919.1671428572 29347.3662222222 136620.757894737 159540.15368421 96990.0987804878 101045.84 117180.609 80546.6388888889 [852][M+2]+ 18 18 72 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M444T510 5.41110259592083 1.90483350517337e-05 0.00216450216450216 0.000234996091503917 0.00627572181209666 1 1 1 1.05983735989936 Sc:V_S 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 7.20323735236505 0.00269775132130477 0.00216450216450216 0.00814857591253221 0.00627572181209666 1 1 1 1.31564988380629 Sc:V_S 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
M445T215 5.88437025236714 0.0046808164370655 0.00216450216450216 0.0125215833562182 0.00627572181209666 1 1 1 1.27346753068861 Sc:V_S 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
M445T32 9.14917488375232 0.000174653024268157 0.00216450216450216 0.00108817997155311 0.00627572181209666 1 1 1 1.38315889809983 Sc:V_S 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 0.134982698225074 4.49922510925969e-05 0.00216450216450216 0.000423857288538191 0.00627572181209666 1 1 1 1.46641154539004 Sc:V_S 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 0.0795692538158539 4.232225717402e-06 0.00216450216450216 8.52025304100947e-05 0.00627572181209666 1 1 1 1.62018578118363 Sc:V_S 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 0.0279661058025072 5.14252056080628e-07 0.00216450216450216 2.27589595051301e-05 0.00627572181209666 1 1 1 2.04301424479308 Sc:V_S 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
M445T42_1 12.0076023722142 2.38047003133312e-05 0.00216450216450216 0.000274457380542054 0.00627572181209666 1 1 1 1.6269546859314 Sc:V_S 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 7.94372996637163 4.52868888201259e-06 0.00216450216450216 8.90364467990334e-05 0.00627572181209666 1 1 1 1.514869057302 Sc:V_S 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 287.57208257484 1.33765298545441e-10 0.00216450216450216 2.2466837357125e-07 0.00627572181209666 1 1 1 2.30390859193536 Sc:V_S 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
M445T480 3.92001256319213 4.6422938953827e-05 0.00216450216450216 0.000431775253208041 0.00627572181209666 1 1 1 1.11148279622248 Sc:V_S 0.530525360678988 7.956477807212e-09 up 10271 M445T480 444.976950133638 444.975883753157 444.977660110834 479.818 472.902 490.851 28 24 62084 58216.4146666667 57562.1864347827 24015.1613333333 82750.444090909 79820.0882758619 102368.672142857 614805.889592593 451586.355578949 314028.584947368 267019.3695 224083.500909091 235765.630125 235239.476257324 65655.0902500001 68511.7982333334 34481.91225 53626.45815 55593.0391304348 38073.279923077 52947.9218181819 142985.169952393 160518.822333334 163817.686090909 232888.905 96033.0115999999 79229.7715161289 [855][M]+ [M+Na]+ 421.99 120 17 210 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M445T506 21.1677097148371 4.69900045072075e-06 0.00216450216450216 9.19237076524524e-05 0.00627572181209666 1 1 1 1.82482787727603 Sc:V_S 1.32420618563404 1.39466129970455e-07 up 10273 M445T506 444.977807982718 444.974718650328 444.98647172863 506.1585 493.493 514.467 26 22 39974 9937.63907651548 7467.42666666666 4089.40537499999 43050.0110344827 2510.29500000003 23921.1806428571 630098.592948718 114065.076125001 68637.2571428571 52725.0617142857 32909.46 116336.903609756 157430.384607843 15410.0126264018 9869.22789473686 5618.45960000004 13151.6935238095 6151.01142857141 3146.16069999998 18818.7196565516 346889.068533333 211828.102040816 57021.7244067797 37301.8383102417 39324.0639056604 35521.0489090908 [M+K]+ 406.012 84 19 210 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M446T158 4.45305960231532 0.00184723759428662 0.00216450216450216 0.00608176208233766 0.00627572181209666 1 1 1 1.17566949371393 Sc:V_S 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 5.13450364948168 0.00229189683655781 0.00216450216450216 0.00717407643967257 0.00627572181209666 1 1 1 1.28557683053394 Sc:V_S 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 6.48586793231867 0.000398957034477973 0.00216450216450216 0.00195275401909548 0.00627572181209666 1 1 1 1.23806275941615 Sc:V_S 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 0.198855011192274 2.5987238305653e-05 0.00216450216450216 0.000289065249735796 0.00627572181209666 1 1 1 1.30135779049752 Sc:V_S 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 12.361360850582 6.64202751239412e-08 0.00216450216450216 7.06409658112608e-06 0.00627572181209666 1 1 1 1.72925044950583 Sc:V_S 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 4.88479530438544 9.01794545747851e-05 0.00216450216450216 0.000680076874557888 0.00627572181209666 1 1 1 1.24684824440963 Sc:V_S 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
M446T399 3.44552409465089 7.05487448421956e-06 0.00216450216450216 0.000116987530763003 0.00627572181209666 1 1 1 1.26240362185356 Sc:V_S 0.207211206609834 3.11309735423605e-09 up 10299 M446T399 445.970054637633 445.969037924185 445.976833450644 398.88 395.503 407.575 27 26 30849 41636.4778499999 30604.9559999999 34235.572 45959.9647499999 42857.9367096775 36602.5389473683 32921.1296666667 44939.6451 49326.4904761906 51867.018 52450.182235294 50938.6934999998 45337.1047500001 28148.12 25981.171875 30548.1089999999 16807.9537142857 16011.31315 18629.928 18333.9675 96311.6905882355 110798.117894737 63246.6999999998 78843.7484210527 74841.44 52056.9995294118 [852][M+4]+ 18 9 52 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M446T41 6.90353614970164 2.35914403722378e-05 0.00216450216450216 0.000272728185306194 0.00627572181209666 1 1 1 1.43153422709189 Sc:V_S 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
M446T504 6.43577683726849 0.000214663663713157 0.00216450216450216 0.00125126459805433 0.00627572181209666 1 1 1 1.33480065863293 Sc:V_S 0.620670271818994 0.0633568601292701 up 10301 M446T504 445.978442303272 445.973097969024 445.981768439459 503.804 493.154 509.75 15 14 11379 11630.3282961962 9735.37672413792 5864.52738886294 10872.6047333333 18511.6649690954 5489.58624999998 157585.25124 81509.9929484049 64899.3029433962 45826.0785531914 44574.9493953488 58055.2438620689 70013.6815714285 9710.50887654622 15450.0411758423 9387.7624830163 15239.7375 4527.42956521739 4145.82229411765 14949.8990771484 86018.094736842 116018.241591549 17622.4173715765 46402.9293575802 13400.3819691051 17169.2481988977 [M+K]+ 407.02 84 4 52 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M446T507 10.648581596113 0.000992130454701393 0.00216450216450216 0.00380818731829066 0.00627572181209666 1 1 1 1.46542945576962 Sc:V_S 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 - -
M447T237_2 2.72655354490631 0.00284977512400095 0.00432900432900433 0.00851456318497564 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.04893855929321 Sc:V_S 0.147794359383339 0.0220720789139332 up 10341 M447T237_2 447.182372747525 447.172792614028 447.184216585598 236.681 226.194 241.527 21 21 12037 12068.1135652174 18072.4553488372 19607.2446917725 15271.8555 12717.8241666667 17900.4615384615 17410.30515 19853.85088 19800.3231538462 22752.9102692308 22449.67872 21597.488 20121.83388 26585.6454003376 13972.0774705882 6106.20133333333 18192.447 4551.605 4210.56145046068 11319.2446655273 50002.071175 32463.0285882353 22330.3002685547 68928.7107272728 36383.4428571429 34931.2568888889 39 10 70 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T253 8.8630164456477 0.000201568507085875 0.00216450216450216 0.00120113580223448 0.00627572181209666 1 1 1 1.41849217243143 Sc:V_S 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 10.5223464241749 6.27191610415213e-05 0.00216450216450216 0.000531643241791756 0.00627572181209666 1 1 1 1.43846504980961 Sc:V_S 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 0.249148209193338 0.0115356087669635 0.00432900432900433 0.0257502533010335 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.01574130320706 Sc:V_S 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
M447T363 0.317646045481144 0.0045868876289399 0.00432900432900433 0.0123242165909399 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.09844580716305 Sc:V_S 0.293739565487826 0.161396066251948 down 10339 M447T363 447.157691232482 447.155616841933 447.159404137647 362.744 360.644 363.874 13 13 4828 4603.3068905785 6841.77620796535 8196.85646473278 3367.81912508878 3726.06994047619 6943.34024999998 8156.22895833335 10501.0543913043 10811.1722467596 17158.5232758621 9568.37009083141 7623.11052631579 8864.35110000001 12360.9126475941 21807.81295 9362.51027027028 17889.4212459016 19449.421875 18449.7036969697 20227.64085 6207.76235129616 5515.66135742188 18774.0792307692 3320.07557213825 17984.1780384615 12242.4560533003 51 3 119 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 Chitobiose;Silafluofen;Abyssinone;Lonchocarpol C01674;C18412;C09319;C09724
M447T371 2.94820942327585 0.000333504188077458 0.00216450216450216 0.00172276306644406 0.00627572181209666 1 1 1 1.09154871875495 Sc:V_S 0.0945930829545515 0.0666537880298479 up 10329 M447T371 447.028781575071 447.025912063617 447.031784638209 370.972 367.977 384.235 29 26 26114 54159.0890909092 33369.4285625 24800.9244166667 34399.8810967742 44191.6805357142 38092.6811923077 29276.4603529411 30657.6947368422 33898.5249473685 35465.6842105263 36293.6294736841 33501.7578947368 37591.5460217391 32734.5308500001 14236.598 18368.8864074074 19996.0482758621 16150.39116 13152.9523076923 17209.92208 68730.1312500001 42795.1179473684 58277.5068823529 49728.7741176469 97957.0112093025 84291.5196818182 [860][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T40 13.0686498803659 0.00196614725808342 0.00216450216450216 0.00637155273243848 0.00627572181209666 1 1 1 1.43242130768805 Sc:V_S 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
M447T478 9.01302393367041 1.34278000878787e-06 0.00216450216450216 4.02731238860177e-05 0.00627572181209666 1 1 1 1.39441498242753 Sc:V_S 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 5.38549438045843 0.00093198341756321 0.00216450216450216 0.00362825464910287 0.00627572181209666 1 1 1 1.16680361288598 Sc:V_S 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 - -
M447T509 42.7262841880083 0.000359282718941924 0.00216450216450216 0.00181525007589179 0.00627572181209666 1 1 1 2.18202323959698 Sc:V_S 0.755621703717389 1.81829021705966e-08 up 10354 M447T509 447.467531196664 447.465550212661 447.468197923458 508.529 504.335 512.246 14 14 11961 0 0 0 0 0 0 55787.1074736846 18349.6556666667 15425.0416923078 14935.3526153847 11301.6985714286 18856.1582857143 30074.6999999999 1980.29999999998 164.585876464844 0 367.515014648438 58.9142903645833 62.6735370342548 616.180090041388 26789.3833333334 18337.8479166666 6210.65833333331 10218.6174193549 4774.27333333335 5508.64600000003 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T510 10.0931637403318 5.51572342089944e-05 0.00216450216450216 0.00048358210484351 0.00627572181209666 1 1 1 1.50898546266673 Sc:V_S 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 - -
M448T193 6.03773067041978 0.00157838175620447 0.00216450216450216 0.0053913522102545 0.00627572181209666 1 1 1 1.23948321280536 Sc:V_S 0.0971377245780926 0.0926463713339691 up 10372 M448T193 448.216746738507 448.213096669117 448.22697994421 192.8855 172.258 198.568 28 25 34955 18711.4261690141 83758.6239259259 166984.07925 70954.9434782609 40652.70424 9581.87999999999 50490.9449655172 62995.8617142857 51221.5813846154 50278.6884615385 45956.5577777777 45399.5990740741 52355.4419230769 48143.3334 6868.24335483872 5209.50031216939 9986.23217391303 15230.7339583333 1884.144 15569.90625 62041.17744 94224.45216 22727.0463157895 31839.5656 156131.935703704 86001.9138000001 [867][M]+ [M+NH4]+ 430.182 76 12 43 TRUE FALSE 0 0 1 0 - - - - - - 1 N6,N6,O-tridemethylpuromycin CPD-10080 0 - -
M448T229 2.857135989236 0.0126122981083456 0.025974025974026 0.0277319597643199 0.0482808890714029 0.888888888888889 0.622916666666668 1 1.02253413179151 Sc:V_S 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
M448T252 5.27661011741906 0.00054756270739124 0.00216450216450216 0.00247318277018779 0.00627572181209666 1 1 1 1.28027246946367 Sc:V_S 0.132479005392373 0.133618187744623 up 10367 M448T252 448.185608684084 448.177989018182 448.187476501744 252.402 249.863 260.144 19 19 11278 6400.46922111511 4056.6015 8788.06108163266 8929.90991210938 7899.55183549361 7106.09911237444 26344.1243962264 17036.2943529411 19528.9663888889 17689.0836315789 20396.4231428571 20651.6009047619 22242 19501.6177894737 4104.71754166667 4495.92676923077 8248.37942504883 6455.34040759859 1821.46855555556 4608.56336378015 65221.5352380953 62495.3647058823 13210.5131891892 23250.3069565218 19050.7789285714 45094.7263265306 [864][M+1]+ 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M448T31 11.5779360815597 0.000251467662988876 0.00216450216450216 0.00139260730747066 0.00627572181209666 1 1 1 1.44501892525888 Sc:V_S 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 - -
M448T371 12.0818199952786 1.29755893505903e-07 0.00216450216450216 9.71681554107578e-06 0.00627572181209666 1 1 1 1.67709033563593 Sc:V_S 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 7.43571210115931 0.00527515425221698 0.00216450216450216 0.0137486119581722 0.00627572181209666 1 1 1 1.29763388929283 Sc:V_S 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 - -
M448T393 0.207017083529772 0.000560122466755598 0.00216450216450216 0.00250831606704539 0.00627572181209666 1 1 1 1.30655447939454 Sc:V_S 0.158135363726343 0.151603508518265 down 10374 M448T393 448.275145332047 448.271283730576 448.277296149425 393.055 391.527 406.816 17 16 3264 7947.88833333334 3581.04036865234 2559.82333333334 4772.34747368421 5335.36111111111 6086.53333333335 5904.85500000002 7610.6111304348 5782.4514 7363.79526315789 5905.48323059082 4906.34256249998 7732.06875 6833.7821764706 12309.12 8622.22291666668 15369.6446190476 8251.48147368419 2563.07875976562 14253.3737142857 4278.75828103458 1134.17826933019 2840.88036032284 2181.0463684082 3221.53591918945 4442.01329848346 26 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sisomicin C00494
M448T400 0.235201580218612 0.00229392726439092 0.00216450216450216 0.00717661065658437 0.00627572181209666 1 1 1 1.34623501494556 Sc:V_S 0.0799035037866952 0.0785075498896379 down 10369 M448T400 448.192785881469 448.190618180592 448.194372935294 400.193 396.949 404.018 26 26 21063 37565.1211 53040.4919999999 71228.2083333334 56114.4210526315 60863.9214285715 47074.6356363635 48923.8567777779 59232.5690526317 58647.1392 53489.3199999999 57764.6816842103 48620.7424285715 53551.1187878787 51822.2145 103033.155555556 54737.8286956523 110108.732857143 102072.1035 53174.8712857142 90165.6952380954 11517.96 8348.75231578945 49139.398 21454.026 36779.0643 35580.6232380952 [866][M]+ [M+NH4]+ 430.165 18 8 83 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sesartemin C10884
M448T477_1 12.8166653243409 4.75994746500603e-06 0.00216450216450216 9.21955557595978e-05 0.00627572181209666 1 1 1 1.63688640693163 Sc:V_S 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 38.3527439367765 2.55694710511029e-07 0.00216450216450216 1.55761798522185e-05 0.00627572181209666 1 1 1 1.86878738529314 Sc:V_S 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 9.05900693057138 2.58651919863343e-05 0.00216450216450216 0.000289024324643249 0.00627572181209666 1 1 1 1.45207191757339 Sc:V_S 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 0.0330804364507761 1.16631085005917e-07 0.00216450216450216 9.02126096325373e-06 0.00627572181209666 1 1 1 1.80706617906695 Sc:V_S 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 0.0876614642086178 6.65247642196485e-05 0.00216450216450216 0.000553707292216284 0.00627572181209666 1 1 1 1.43130936811734 Sc:V_S 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
M449T278 0.361219403927705 0.0242118333270496 0.0151515151515152 0.0471288947725369 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.05678740373665 Sc:V_S 0.395615807029921 0.218326892647072 down 10394 M449T278 449.140294972188 449.128616102277 449.141911974116 277.708 274.478 280.608 16 16 9911 12583.1685714286 8739.93055555555 23052.3327222221 22417.43 20879.1635454546 13250.9422222222 15100.27175 21379.2458181818 11950.4310454545 30487.8708571429 22943.3440909091 13364.478 14008.8285 31108.6430000001 32390.6198730469 21190.6305541992 14900.8926391602 14101.1559143066 10178.1101226807 37296.0039733887 22200.9362608695 27159.6737007473 5879.07051269531 29965.22375 3057.44719187419 11698.0387175187 [M+K]+ 410.177 45 6 117 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 1-Isomangostin;Mangostin C10071;C10080
M449T313_1 0.210684058517095 0.00979906883216258 0.0151515151515152 0.0226003170836517 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.39695713878843 Sc:V_S 0.153080213441802 1.65868104131521e-06 down 10393 M449T313_1 449.107056467955 449.105032745825 449.117882411145 312.989 296.063 326.756 17 15 37335 73165.4597218831 43082.495268048 46273.7286179486 40074.3623224432 5520.25060000002 44809.0307350852 96298.3748571429 85795.8327178955 81906.6463749999 97973.6424833333 104417.156109589 66943.8221927711 72125.2773134328 94665.5195454545 128620.602727273 158497.077299265 33797.8404705883 31365.9309459459 64192.9587384033 271586.184676471 6809.80235294116 17557.6399310345 3843.95914285714 192946.517827651 31156.276159668 9072.64475999998 [M+CH3CN+Na]+ 385.091 36 3 117 TRUE FALSE 1 score{0.9823}adduct{(M+H)+}name{Astragalin}labid{n02465} 1 score{0.9806}adduct{(M+H)+}name{Astragalin}labid{n02465} 1 1 Astragalin HMDB37429 Phenylpropanoids and polyketides C12249 480-10-4 5282102 0 - - 0 - -
M449T318 7.46855720714795 1.91467486038196e-05 0.00216450216450216 0.000235962603076632 0.00627572181209666 1 1 1 1.45049704454253 Sc:V_S 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
M449T373 11.7156526446196 0.000255555011238725 0.00216450216450216 0.00140926841798015 0.00627572181209666 1 1 1 1.61193613184384 Sc:V_S 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 - -
M449T383 0.222049985419379 0.000238604270929943 0.00216450216450216 0.00134159273712259 0.00627572181209666 1 1 1 1.21364268812141 Sc:V_S 0.520268731434362 0.134676977514864 down 10401 M449T383 449.162440691065 449.159001755017 449.171680338533 382.676 375.561 403.558 28 20 7861 3784.59999999999 8804.95499999999 18700.2946666667 2810.51857142858 8775.34434782609 13724.9 6570.54900000003 10745.8643745754 23773.5703396226 14458.2776470588 13855.3772857143 5413.49250000002 7759.40769230771 9298.72736391814 38843.2531262136 15692.590325397 15229.6410416667 34934.7599999999 10357.2471428571 18948.2968235294 6465.76193237305 5725.34165538441 14844.3855368874 18455.4262941176 7072.24000000001 6791.20799999999 [M+CH3COO+2H]+ 388.142 23 7 407 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 1 N5-Dinitrophenyl-L-ornithine C04541
M449T400 0.254445556648284 0.00229691843726805 0.00216450216450216 0.00718182637848068 0.00627572181209666 1 1 1 1.29243222021273 Sc:V_S 0.0667041786418422 0.0524060068022243 down 10403 M449T400 449.19539057384 449.190861623939 449.19854897298 400.0775 396.249 404.018 24 24 5971 10026.4 14696.5 20414.07375 15309.7514736842 17600.6075 14396.6742857142 14495.414631579 15168.0009375 16361.3360909091 16859.0188947369 14813.89 15375.1936842105 15109.464 13684.923 28739.375 14698.24 31692.0354545454 30709.1356799999 15852.8153684211 25284.1009090909 2386.33 4484.35331217448 10975.8716981132 7443.59181614926 11025.56235 12200.5184210526 [866][M+1]+ 18 4 284 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Lonchocarpenin;Nigakihemiacetal;Coleonol C10491;C08772;C09076
M449T407_1 0.160340883380936 0.000122429831609514 0.00216450216450216 0.000845715352663373 0.00627572181209666 1 1 1 1.36324047688616 Sc:V_S 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 - -
M449T43 10.3022136974358 8.04901828741329e-05 0.00216450216450216 0.000631724352504126 0.00627572181209666 1 1 1 1.53646719083761 Sc:V_S 0.0662018433052219 1.07284955709129e-08 up 10402 M449T43 449.177189931601 449.170948177816 449.178665126111 42.744 40.828 47.047 17 17 26582 3214.7972972973 7965.22460174561 30984.6485437666 7723.75406940167 3060.58221428571 10158.2901353102 44734.6519285714 45774.4948571429 44493.1345714286 38104.7111764706 38534.1 42680.5019545455 40083.4015 43683.8531578947 3228.16382646561 1224.68571428571 2639.9476 6374.15109089443 1543.44 8207.02673105093 58376.3823 111538.212841327 21355.4276 64160.9737226046 46834.3698888889 40519.08 77 6 96 TRUE TRUE 0 0 1 0 - - - - - - 1 β-D-glucopyranosyl abscisate CPD-7727 1 Abscisic C15970
M449T434 0.166015496711828 0.0122491558165846 0.00432900432900433 0.0270346020153155 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.03421644962563 Sc:V_S 0.344909489983225 0.258029312324395 down 10390 M449T434 449.106798381813 449.105092457911 449.109001638 433.9875 429.895 445.377 20 18 14822 14234.7185714285 4227.93592664931 4709.20684814453 2886.77415974935 5304.89669952393 3596.89847340303 17726.207625 18932.0019473684 18530.8535714285 17689.6442105263 19330.4870526316 22995.2319 39486.1744444446 18300.4570588235 66195.6098571428 36366.3690909091 30801.9282352941 22571.8660588235 10094.0318695068 198202.394117647 19559.0920543671 9618.32815170288 19673.8163636364 12290.87 13597.56 16485.5033 7 4 58 TRUE FALSE 1 score{0.9823}adduct{(M+H)+}name{Astragalin}labid{n02465} 1 score{0.9793}adduct{(M+H)+}name{Astragalin}labid{n02465} 1 1 Astragalin HMDB37429 Phenylpropanoids and polyketides C12249 480-10-4 5282102 9 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-8634;CPD-12657;ISOORIENTIN;CPD1F-453;CPD-15083;CPD-7260;LUTEOLIN-7-O-BETA-D-GLUCOSIDE;CPD-8007;CPD-8013 10 Quercitrin;Isoorientin;Luteolin;Carthamone;Fisetin;Orientin;Kaempferol;Kaempferol-3-O-galactoside;Aureusidin;Plantaginin C01750;C01821;C03951;C08598;C10042;C10114;C12249;C12626;C16409;C17056
M449T509 12.7011648630596 2.61975580517122e-05 0.00216450216450216 0.000290392775538965 0.00627572181209666 1 1 1 1.57612845526595 Sc:V_S 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 0.0679567064531389 1.50345557920387e-06 0.00216450216450216 4.29032214677182e-05 0.00627572181209666 1 1 1 1.5648783554939 Sc:V_S 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 0.137427221722568 8.54596773887045e-06 0.00216450216450216 0.000133610296151463 0.00627572181209666 1 1 1 1.29782155112034 Sc:V_S 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 9.32431441793098 8.07642396241983e-06 0.00216450216450216 0.000128664656539526 0.00627572181209666 1 1 1 1.54043386316725 Sc:V_S 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 6.83915580291917 0.00451570052410091 0.00865800865800866 0.0121992396741393 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.22687856211072 Sc:V_S 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 0.225655030510753 0.000119298341746769 0.00216450216450216 0.000829935268589802 0.00627572181209666 1 1 1 1.04493863796835 Sc:V_S 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 0.201387817545898 0.000244663930011426 0.00216450216450216 0.00136781446749611 0.00627572181209666 1 1 1 1.16743886899984 Sc:V_S 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
M450T373 12.1474394694923 3.2985688963689e-05 0.00216450216450216 0.000340784486068622 0.00627572181209666 1 1 1 1.55094002296936 Sc:V_S 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 - -
M450T477 7.50377683044593 5.15287239940988e-05 0.00216450216450216 0.00046140381416498 0.00627572181209666 1 1 1 1.44377569471445 Sc:V_S 0.482501053692574 0.0841304059772395 up 10415 M450T477 450.010534337909 450.008219927778 450.014141844908 477.44 473.766 483.209 13 13 2048 3768.82521106351 1801.97133382161 1608.62331661101 3345.32482910156 2971.39860026042 3930.71930643717 8330.97367741933 9384.70776923076 9896.10475471699 11630.274375 7074.95911764707 17940.8793617021 20269.5444098361 4668.196144104 3619.42954600941 755.510428292411 1837.61001586914 1634.65069198608 1284.97471618652 3398.03112053149 14466.7595172414 22832.2641509434 7245.4352173913 5298.41058823528 6122.52523809523 9052.4389 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 adenosine 5'-phosphosulfate APS 1 Adenylyl C00224
M451T304_1 0.275027980403821 0.00140450384812123 0.00216450216450216 0.00493359777184384 0.00627572181209666 1 1 1 1.09518196705306 Sc:V_S 0.0781862041870498 0.0719008536307655 down 10438 M451T304_1 451.102618763973 451.093728316249 451.104191428074 304.275 300.636 317.004 23 21 25168 23775.6206666668 58457.5674545456 34004.685 93931.9898400001 63397.4045454545 78391.4282499999 53344.9865999998 42024.3236111109 42355.404 47444.678347826 44596.1039999999 47124.9999999999 43711.93125 40488.3163333334 75567.9345000002 114880.453714285 40660.3249444445 34932.3336 54427.7927142858 38749.9873939394 25422.733982433 21887.6275 19404.3861763694 23915.8446393694 22996.4052946671 23905.2096013608 [M+H-H20]+ 468.118 50 2 281 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M451T318 8.01394263188013 5.49752131890998e-06 0.00216450216450216 0.000101786390781771 0.00627572181209666 1 1 1 1.52047851264091 Sc:V_S 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 25.5582311027366 7.69821606719858e-05 0.00216450216450216 0.000611953524692723 0.00627572181209666 1 1 1 1.70026857427102 Sc:V_S 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 5.54463806984104 0.00135083377682306 0.00216450216450216 0.00479087563019872 0.00627572181209666 1 1 1 1.18739619551727 Sc:V_S 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 - -
M451T482 5.47297327817761 0.00473826207009381 0.00216450216450216 0.0126464806261278 0.00627572181209666 1 1 1 1.076932639058 Sc:V_S 0.377680469381764 0.210517877026382 up 10433 M451T482 450.979249490245 450.974151350333 450.987122309961 482.189 474.359 509.827 28 22 2858 9605.10795238096 7189.05806666667 1672.19153846155 6770.19208007812 6516.4586537679 13909.8604166667 20842.3088461539 10390.7973333334 23388.0486666667 19207.652 20418.2109642857 34557.5827142857 30035.7471266526 12652.9088 10087.0021935484 2742.56075345553 5897.04066666666 4975.34400000001 5122.80348148149 5267.99526315789 19308.8547368421 11799.8393333334 27060.1661842105 8876.12159999997 18407.7483333333 58889.3686597938 131 2 294 TRUE FALSE 0 0 1 0 - - - - - - 1 dIDP CPD0-2231 1 dIDP C01344
M451T509 4.78645793514158 4.6170775772366e-05 0.00216450216450216 0.000430817310123577 0.00627572181209666 1 1 1 1.16833417502704 Sc:V_S 0.530102041818018 0.0907974157833978 up 10432 M451T509 450.957961791923 450.954666414951 450.960217833608 509.188 507.667 514.787 18 18 7518 2630.26189108456 2166.37799999997 2127.67394377056 3954.93954545458 2559.87198079427 2239.5891031901 43447.0738636364 22033.2053103449 17770.6948571428 14487.9405 15442.1998333333 18954.2486249999 25494.6150000001 4808.17866666669 2013.1 2029.85999999998 5093.62019999999 3054.37665939331 1804.60092773438 2897.89866666666 27432.65844 21174.6192592592 10746.9961635045 8261.7335294118 4607.65384615385 3237.68188476563 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M452T306 0.310462361252292 0.000124451184717188 0.00216450216450216 0.000853659614189017 0.00627572181209666 1 1 1 1.07745409990878 Sc:V_S 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 20.7373533413125 4.03936293278222e-05 0.00216450216450216 0.000393135678813912 0.00627572181209666 1 1 1 1.63459440064304 Sc:V_S 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 - -
M452T480_2 6.34521444583155 7.73885301320033e-05 0.00216450216450216 0.000614353105173506 0.00627572181209666 1 1 1 1.33475593092867 Sc:V_S 0.344652038873215 0.15887030466834 up 10459 M452T480_2 452.014401734279 452.012177007756 452.015706047967 480.492 465.865 485.407 18 17 2896 5416.62683105469 2629.32738385882 2582.51088460286 1814.94465 5943.86876886541 5779.63639692827 13051.2236521739 14422.375 12116.8793513513 8272.23294117648 15478.0685405405 18218.7491315789 20314.9075 6394.29639473685 2544.32045454546 2084.92166715055 2257.7835890247 1758.80336842105 3275.31498379177 5672.09964319178 18084.0426315789 31441.0146721311 6571.52999999999 13738.1924285714 8534.0744 17930.3673043479 [M+H-H20]+ 469.013 120 1 189 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M452T509 6.39496928772398 3.81537969586919e-05 0.00216450216450216 0.000377587702730085 0.00627572181209666 1 1 1 1.33631052441877 Sc:V_S 0.376664312586988 1.4367588138565e-08 up 10458 M452T509 451.97050696556 451.963519048959 451.973382303272 508.764 505.382 513.81 15 15 4706 2173.1183658176 2804.80571428569 1576.14040208899 1418.62917137146 2250.40989685059 2538.82162957442 28250.1712500001 16102.4502105263 15368.1704375001 17993.8345471698 13062.6 17479.8046315789 21914.8290666666 5353.86519470215 1290.76266666667 1230.34385714285 3473.59512500002 1967.97336618524 1191.86615708295 3295.93846153844 24452.1972 14114.1001396179 9141.6244058048 11679.7797333333 5351.6032 2918.5831459447 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 5-iodo-2'-dUMP CPD0-1508 0 - -
M453T161 3.22416061240637 0.000182777086086609 0.00216450216450216 0.00111980729605016 0.00627572181209666 1 1 1 1.01987791066336 Sc:V_S 0.1505849102692 0.109826560292723 up 10497 M453T161 453.207961275824 453.206836130777 453.208781889336 161.42 149.618 175.31 18 18 9911 27688.2446666667 24019.1559620393 27137.1796268197 23824.2993018918 23057.6816849482 14817.9110344828 62621.488 73222.9471304348 69977.5779765361 57616.8074999999 76832.7321428571 76466.8143 91973.22628 65125.0830967742 17288.9473640688 19851.7556603774 22698.8965074694 24111.835 20999.9421627907 15632.5343572443 99510.2905714286 116759.190153846 60575.79 57339.2700000001 64090.866952381 153132.541017857 [M+Na]+ 430.218 33 24 76 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M453T165 0.142391740017667 0.0034414255927927 0.00432900432900433 0.00983016009756745 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.4155856671869 Sc:V_S 0.45390246015739 0.293777313549214 down 10503 M453T165 453.342605274016 453.341450230268 453.345035763837 164.796 151.33 170.443 27 24 35044 91258.0593666667 57671.9822222222 76911.808137931 50220.5528 94204.2948795181 17065.2662068966 32544.4244999999 86207.5688727272 51764.1408 143456.107105263 95638.8863846154 62607.7448275862 60933.051516129 65282.8752 126588.2992 336810.026222222 55992.264 63023.7276404494 131207.292342857 40033.4868571428 9728.2781809214 13250.1041221619 63934.7021 4817.30822727273 31998.74172 38829.5584615384 [M+H]+ 452.336 27 7 66 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M453T282 0.150652159625351 2.70200293803621e-06 0.00216450216450216 6.39095720341541e-05 0.00627572181209666 1 1 1 1.45954322627731 Sc:V_S 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 - -
M453T322 4.90235369046348 0.00130168719740673 0.00216450216450216 0.00465566738890252 0.00627572181209666 1 1 1 1.2277307710242 Sc:V_S 0.269921461501842 0.0265423409946921 up 10484 M453T322 453.135280101329 453.13288506775 453.137875846368 322.316 316.572 325.175 23 23 14548 38637.8985263159 40203.0252105262 60884.2140476191 39428.8186666666 51228.2894736842 63885.4635620117 30115.3720000001 32579.4493333333 34058.87595 31839.39 35359.3142857143 51880.332121212 52588.4713513513 26342.0338421053 25598.8284545898 15484.0830967742 18347.86 8045.59221428572 6804.31304347826 12310.5672727273 36508.359564209 33012.616 96634.1392909091 52214.6203636363 75613.8315254238 92520.8911200001 [M+H-H20]+ 470.149 25 6 171 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M453T33 21.2211707667159 4.98043662857027e-05 0.00216450216450216 0.000449385981904073 0.00627572181209666 1 1 1 1.718910494697 Sc:V_S 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
M453T333 0.302235454360328 6.05928372582498e-05 0.00216450216450216 0.000516973866215706 0.00627572181209666 1 1 1 1.16254627043124 Sc:V_S 0.175587047831623 0.135802180649419 down 10474 M453T333 452.95858404514 452.955204769428 452.961075006399 332.6055 326.932 336.653 14 14 1960 2001.71751302083 3615.92490000001 4629.69592285156 4087.21703703704 2443.27138461537 4128.52699999999 4071.52159999999 3056.72699999999 3921.53850000002 3679.47876739502 4627.90626627604 3548.3377647059 2831.64666666668 2850.54524999999 5600.21526315791 3691.4031764706 3229.97644042969 6383.46176470587 4387.8677777778 3663.31469319661 1798.57687813895 1508.00330607096 2128.32354736328 1692.86090959821 1495.755 2097.84646034241 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M453T346 29.7548555378584 2.25671223918641e-05 0.00216450216450216 0.000264792073813519 0.00627572181209666 1 1 1 1.92940684671779 Sc:V_S 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 15.8913132526873 0.00486562456840077 0.00216450216450216 0.0129394137187713 0.00627572181209666 1 1 1 1.51245723242661 Sc:V_S 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 - -
M453T40 6.85962154157169 0.000596824654969711 0.00432900432900433 0.00263198329650371 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.40599437491652 Sc:V_S 0.261378731349629 0.142170811417119 up 10485 M453T40 453.131818942891 453.127561132234 453.137547226028 39.727 28.861 44.66 15 15 7023 4220.6181875 2591.6166 6055.33478260869 1227.3235 5671.91333333334 1534.1439288104 2591.51666666667 2882.656 4175.64518518519 3317.45298 4680.02841384323 4579.91114258766 5576.62513075934 3844.62 2166.66130000353 3036.03253637041 1924.2048125267 837.962605794271 1071.39486063444 2196.44379125323 3993.955875 15092.2719473684 18384.9223448276 17154.9806666667 21717.3085714286 17251.7706666667 [M-2H+3K]+ 338.249 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 6 Aphidicolin;Zoapatanol;5,6-DHET;8,9-DHET;11,12-DHET;14,15-DHET C06088;C09205;C14772;C14773;C14774;C14775
M453T463 18.4585299364517 0.00677991656898157 0.00216450216450216 0.0168309710940702 0.00627572181209666 1 1 1 1.88408121003018 Sc:V_S 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 3.55017591341065 0.00144959918470948 0.00216450216450216 0.0050512559616566 0.00627572181209666 1 1 1 1.08705272024767 Sc:V_S 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 0.133605268705369 0.000226936915676688 0.00216450216450216 0.00129444890195834 0.00627572181209666 1 1 1 1.36361996394661 Sc:V_S 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 0.126838286552943 3.8560036522654e-05 0.00216450216450216 0.000381278858980033 0.00627572181209666 1 1 1 1.24731626652278 Sc:V_S 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 4.38283710001933 0.000193902329846906 0.00216450216450216 0.00117217988745499 0.00627572181209666 1 1 1 1.23529805287203 Sc:V_S 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 22.1796778519803 3.50693695382788e-06 0.00216450216450216 7.57923855995486e-05 0.00627572181209666 1 1 1 1.75920114442917 Sc:V_S 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 74.2064707984939 1.08647229851261e-05 0.00216450216450216 0.000158285685422711 0.00627572181209666 1 1 1 2.03870887298021 Sc:V_S 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 0.123944509081854 0.00154794657213226 0.00216450216450216 0.00531829568923406 0.00627572181209666 1 1 1 1.52662559906608 Sc:V_S 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 9.2992770769767 9.50538965859364e-05 0.00216450216450216 0.000704633456595747 0.00627572181209666 1 1 1 1.48609325878058 Sc:V_S 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 18.316555763435 0.0010521936563802 0.00216450216450216 0.0039751416510482 0.00627572181209666 1 1 1 1.71216540828986 Sc:V_S 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 10.6708535871226 6.10699837155184e-05 0.00216450216450216 0.000520289709089384 0.00627572181209666 1 1 1 1.52187897321677 Sc:V_S 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 8.97569565768255 6.252458946024e-07 0.00216450216450216 2.54360414631156e-05 0.00627572181209666 1 1 1 1.41401920007797 Sc:V_S 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
M455T250 28.0450706814999 0.000244094022006941 0.00216450216450216 0.00136676615543148 0.00627572181209666 1 1 1 1.85810367457175 Sc:V_S 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
M455T29 42.5376714878784 2.03956261035419e-05 0.00216450216450216 0.000245939872922402 0.00627572181209666 1 1 1 1.85264732990856 Sc:V_S 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 0.259793687315596 0.00112348117098331 0.00216450216450216 0.00418372132427756 0.00627572181209666 1 1 1 1.23652374749474 Sc:V_S 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 10.2025916663424 1.43761047645959e-06 0.00216450216450216 4.20819082640797e-05 0.00627572181209666 1 1 1 1.48835833995943 Sc:V_S 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 - -
M455T402 7.43700251928219 0.000436078308601272 0.00216450216450216 0.00208923091859216 0.00627572181209666 1 1 1 1.54717313145181 Sc:V_S 0.403128146639032 5.95693303609492e-08 up 10537 M455T402 455.114431148229 455.106613290853 455.11647557483 402.245 393.167 409.207 23 19 22304 25605.7764042553 18426.4799499512 17426.959090909 8611.78607443105 16233.7404 8747.26470588234 34837.5976666667 28740.4538666667 26205.6239285715 66041.0882033898 58713.3226078431 25784.7138461539 64921.7360192307 43180.324 7946.71094512939 5897.85159024325 10740.5994415283 1521.235 5522.14292724609 8954.89444367782 144451.30875 133877.32952381 48659.0410810811 132908.346457143 140365.1549375 60761.8799999999 [883][M]+ 98 11 32 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M455T42 4.16774989451445 0.00024424391363116 0.00216450216450216 0.00136676615543148 0.00627572181209666 1 1 1 1.02592425153681 Sc:V_S 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 4.84576860071292 0.000189526136050688 0.00216450216450216 0.00115155492586457 0.00627572181209666 1 1 1 1.12478312843818 Sc:V_S 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 - -
M456T107 0.0387852416722392 0.00584142545214258 0.0151515151515152 0.0149364156243672 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.69089759018804 Sc:V_S 0.272304538963639 0.0841163090767516 down 10559 M456T107 455.978567529804 455.976284177521 455.979461904582 107.2355 101.289 118.8 18 16 7006 2829.91699409485 430.569760490866 9954.294 1202.18102315267 1777.1840625 111.564793740549 4844.8075862069 6886.61925 10957.7652380952 8280.225 9244.17103448276 10628.6520731707 11697.03156 7452.72 22154.9059375 92008.0185365853 1193.55349588394 3139.1125 13373.9682295082 1266.21333333333 99.6869125366211 146.075057983398 4740.008 74.9119247928742 103.250283339928 766.667995029026 147 1 81 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M456T163 16.0624080649266 5.85283949516754e-06 0.00216450216450216 0.000104896088330312 0.00627572181209666 1 1 1 1.70628650641481 Sc:V_S 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 5.1670934809711 0.00152594904026696 0.00432900432900433 0.00526116799601721 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.03503321720487 Sc:V_S 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 7.69783495031217 1.70611199203189e-06 0.00216450216450216 4.68662586222405e-05 0.00627572181209666 1 1 1 1.38274237241036 Sc:V_S 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 3.74551827451952 0.00264591943457913 0.00216450216450216 0.00802789026899275 0.00627572181209666 1 1 1 1.00269153133764 Sc:V_S 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 - -
M457T123 0.120437611213443 0.00604528765577219 0.00432900432900433 0.0153376018491397 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.30806391055475 Sc:V_S 0.286099989351435 0.224288696007422 down 10574 M457T123 456.920270651444 456.913388675425 456.922515243856 123.311 113.306 137.404 19 14 2714 3481.50152801514 3032.77757653525 1689.18078947369 2619.75901351436 1487.94107142857 1531.57870909747 3329.51787878788 4217.00735294118 7133.00228571428 3910.95294117647 6171.05586206897 6914.88837209302 7113.44664150943 5550.01792857143 23297.7753913044 37898.8662439025 4466.49718683416 3740.212 7717.18639999999 3091.62864303589 2556.25845336914 2444.5285676655 3508.57307692308 2456.44578170776 523.26323420827 839.305990079554 [M+K]+ 417.952 [M+H]+ 455.908 138 1 133 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M457T162_2 22.1991792931288 9.12338644487664e-07 0.00216450216450216 3.14492486541128e-05 0.00627572181209666 1 1 1 1.77665989180471 Sc:V_S 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 - -
M457T194 4.26047064214949 4.71666689164183e-05 0.00216450216450216 0.000435957961045857 0.00627572181209666 1 1 1 1.09217255606728 Sc:V_S 0.319200063812965 3.0234166413311e-09 up 10591 M457T194 457.239686648059 457.237778884791 457.241122025021 194.3995 183.57 198.016 18 18 12598 12384.1481773181 4567.24433333334 77835.4130608696 10847.8889493075 10992.1013431549 9141.73909505208 96025.1176744187 61258.0231249999 46021.0431111111 40868.8311111111 38000.923 62986.1279582977 77347.6325111111 49999.5856060606 12525.6645517241 18788.615625 18231.7768113208 16474.8233571428 13607.5902857143 13814.5360181255 92955.5076923077 94670.1699999999 47486.6649710519 129645.649657895 45520.3515789473 83538.8597005208 [M+Na]+ 434.245 [M+H]+ 456.227 76 12 123 TRUE TRUE 0 0 1 0 - - - - - - 1 1-oleoyl-2-lyso-glycerone phosphate CPD-15924 2 Oleoylglycerone;Vindoline C03630;C01626
M457T256 6.93666884868556 0.00121065324529098 0.00216450216450216 0.00442490103209714 0.00627572181209666 1 1 1 1.35775156393926 Sc:V_S 0.114793104935575 9.21722428689252e-09 up 10581 M457T256 457.130189747603 457.124306533006 457.132416055734 255.677 253.872 263.831 17 17 28811 4388.74933333333 9559.15291992187 23118.7946459961 20467.2189331055 24637.7910346985 12341.2974472046 36618.103 38765.0115 40501.3748 36578.7881612903 39771.8916666667 49168.5288 38353.048909091 43446.6427586207 4264.99254999999 11242.3575286865 11289.386340332 12264.4233150482 1197.39611111112 10204.0413331252 105687.1876 170672.953043479 30964.06 30220.528 43149.89965 72907.9483043477 [888][M]+ 52 7 113 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M457T48 0.132277579367377 0.00271713693798657 0.0151515151515152 0.00819118984685833 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.36758109725165 Sc:V_S 0.23408702763365 0.156915744994621 down 10572 M457T48 456.883048830926 456.881077768032 456.88602950935 48.146 31.35 67.473 27 20 2616 7337.89047619047 4264.50255263158 16063.2 6693.49246153846 1252.36 866.854587936401 14630.1926666667 12027.197368421 20430.8660416667 13776.5048571429 19063.1 21117.05578125 17392.41 11644.3405 20078.7791304348 23919.9959047619 4228.99784210526 5148.76495238095 26917.5416 6609.59428571429 2035.02381751651 1468.81003369783 7831.52571428572 678.305941531533 390.697973251343 498.730563893038 89 1 99 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M458T108 0.0635747933177681 0.0244384494774714 0.025974025974026 0.0474756858074408 0.0482808890714029 0.888888888888889 0.638888888888889 1 1.37698729203271 Sc:V_S 0.283635527916454 0.20237477165969 down 10593 M458T108 457.976531569355 457.975398221698 457.978177911712 108.056 101.289 121.631 16 16 7299 3294.87761921353 380.062569672207 9368.39835416667 1384.17573242187 2916.58286363636 761.007135073344 4634.80462264151 9460.119 9039.97293750001 6997.095 10420.8426984127 10682.2674418605 12950.0302325581 7997.77778787879 20196.7511111111 91724.7741428571 1331.1096077777 1976.40071428572 12459.8745365854 866.915000000001 207.474335366107 247.913820743561 7456.79990909091 225.530953100172 483.020375671387 949.329593234592 170 1 44 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M458T162_2 9.09511412323087 0.0120362776881577 0.0411255411255411 0.0266347669451665 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.25900236258821 Sc:V_S 0.288729653563147 0.288131950798694 up 10608 M458T162_2 458.242755137162 458.235776004981 458.246111217993 161.929 150.081 172.464 20 18 5810 6247.14893026913 4372.90929066051 6283.29247029622 5027.74138968331 1957.75000000001 5028.95318752382 17855.8780625 53023.6025892857 50394.6680555556 39015.8455555556 48428.1714489796 34179.5867142857 40916.7522222223 32924.3532903226 7683.10866135817 5379.06600104438 1770.88240000001 684.090818181819 3689.40589166457 1896.545875 43268.6523529411 53600.1865185185 1828.83960000001 57736.9688275862 44307.2565517242 72566.381735849 [886][M+3]+ 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 vindoline;10-deacetyl-2-debenzoylbaccatin III VINDOLINE;10-DEACETYL-2-DEBENZOYLBACCATIN-III 1 10-Deacetyl-2-debenzoylbaccatin C11899
M458T198 4.76808739176287 0.000301857017531715 0.00216450216450216 0.00160222706777444 0.00627572181209666 1 1 1 1.1583640109137 Sc:V_S 0.346466892749618 0.291623838454584 up 10603 M458T198 458.149227696651 458.146704778525 458.154559152406 198.429 192.565 204.173 25 24 11619 10877.8172173913 23978.5974496695 52303.2059033203 4656.19777777778 8990.5715 14584.94 6932.57777777779 17838.0366666667 18152.2472727273 20720.64 20410.5111111111 22233.7515652174 15832.5801739131 29038.3469565217 5008.50595238094 5751.20700000001 3943.02405263158 5310.97424999999 2751.5525625 3628.8 21960.9522 62273.9723076923 14281.3065 42790.757625 38756.3966829268 32074.1170499999 [889][M+1]+ 46 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hallactone C09105
M458T362 4.1427093780403 2.28196523875269e-06 0.00216450216450216 5.68412400678291e-05 0.00627572181209666 1 1 1 1.3229502079513 Sc:V_S 0.119917389439772 0.00466865763339325 up 10596 M458T362 458.081497830408 458.078809818811 458.082378520485 361.732 358.624 370.954 21 20 9569 11293.4705 11565.2333333334 8637.69000000002 8417.9976348877 9155.19999999996 15821.2886727273 11000.8258888889 12991.6545263158 13363.4958823529 14048.2791666667 14346.24 15546.5657894737 14401.66 15233.4402777778 4532.65644836426 6371.27438354492 8213.62149556478 7198.20051815635 3884.87147281044 8666.35553333334 28868.2959473684 30681.0871794871 43193.9172 30055.88 46731.7048499999 41634.6627272726 [M+K]+ 419.118 51 1 14 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M459T191 6.26324442243856 1.70491440949762e-07 0.00216450216450216 1.20751076581105e-05 0.00627572181209666 1 1 1 1.27169101316313 Sc:V_S 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 3.45783172680583 0.000505883296884271 0.00216450216450216 0.00233425036164379 0.00627572181209666 1 1 1 1.06021583164474 Sc:V_S 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
M459T34 10.7890512757159 0.000283379793264871 0.00216450216450216 0.00152544115635036 0.00627572181209666 1 1 1 1.56498361969838 Sc:V_S 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 - -
M459T47 0.133431418365564 0.00295768423379414 0.0151515151515152 0.00875906638204476 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.41306490965058 Sc:V_S 0.18172761704398 0.142383889431215 down 10610 M459T47 458.881286193171 458.878498725149 458.883158645317 47.164 22.174 59.633 25 19 2455 7038 1093.30781300863 15350.9180952381 3258.82666666667 4611.5223 610.636431376139 13530.8807619048 11557.9465833333 18310.0009655172 13334.3784 13254.5968333333 18054.5984 16474.2857142857 12545.909826087 20692.8693214286 16518.0973666667 4577.63345454545 4247.394 21800.7856969697 4746.7425 1473.90608914693 1429.01471455892 7670.96 494.418085670471 570.984315872192 230.589912414551 [890][M]+ [M+Na]+ 435.888 [M+H]+ 457.87 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M460T211 4.30772176585929 0.000326283028563779 0.00216450216450216 0.00169739361363909 0.00627572181209666 1 1 1 1.33501006243052 Sc:V_S 0.476308649025322 3.49903168715009e-08 up 10658 M460T211 460.251223438967 460.247852380511 460.257055687379 210.7695 201.402 218.039 14 14 3046 12274.4938817518 6723.95866884504 6329.54128558819 3569.15549795968 5688.94386108398 6056.35419209798 13040.925 10803.5206963675 5268.28063157894 6033.30227777778 5741.259 5845.56903225807 10172.4359317356 1971.11800000001 4525.80021902231 2355.71640014648 5281.95131578947 2581.66784203571 1682.18325925926 5390.86896969697 24478.182 21228.6178787879 9839.175 15199.3434375 9660.18658823528 9098.09235294118 [894][M+1]+ 152 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cerivastatin C07966
M460T312 0.290099410598395 0.0011942253876567 0.00216450216450216 0.00437944724974418 0.00627572181209666 1 1 1 1.12374766686093 Sc:V_S 0.533338578939936 3.18977440575528e-08 down 10644 M460T312 460.098865149925 460.09674985173 460.106308924011 312.093 301.296 321.376 15 13 2734 9994.4865789474 21421.0650408064 4291.084 18016.8868965517 12820.0210588235 26839.4244308472 1594.72800000002 12190.162 24329.1596102328 24259.8825887044 21468.9970855713 6810.24773333335 25080.3596867742 22020.3144077846 25692.0641322545 12494.2306521739 16616.79248 22463.7870662914 18745.792730158 15828.2461538462 36054.9640764509 10483.7826923077 21502.0633370536 25840.8747576545 8188.01777777776 8989.88653125001 [M+K]+ 421.133 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M460T343 0.0859530258893991 0.000770264457639754 0.00432900432900433 0.00315980433652149 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.66192444429113 Sc:V_S 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 0.0553504251499119 0.000222644857529524 0.00216450216450216 0.00127876677575702 0.00627572181209666 1 1 1 1.74546453951484 Sc:V_S 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 0.139786620647168 0.000365128221552939 0.00216450216450216 0.00183610457690244 0.00627572181209666 1 1 1 1.36728403839549 Sc:V_S 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 0.141465764518044 0.000195733263976106 0.00216450216450216 0.0011777052121633 0.00627572181209666 1 1 1 1.20571217792048 Sc:V_S 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
M460T477 84.2612701251433 7.07429244188075e-08 0.00216450216450216 7.23238749906017e-06 0.00627572181209666 1 1 1 2.15471330101346 Sc:V_S 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 - -
M460T49 0.22700708540524 0.00847453133390632 0.00216450216450216 0.0201161043595269 0.00627572181209666 1 1 1 1.23441476554496 Sc:V_S 0.21715283955294 0.219942251407195 down 10639 M460T49 459.890220159142 459.882799798663 459.896354376382 48.567 45.353 64.826 13 13 683 2265.94213043478 526.899940089176 3165.8275 1308.58577777778 904.9695 621.266051101685 2164.4192 1304.88819719397 2404.412 1262.55682352941 1917.03333333333 1916.72472890218 1899.36895094977 2071.196 2736.96461538462 2584.82015151515 876.318750000001 1608.27633430844 2777.07545 1252.55 81.2818725585937 420.099352184095 950.501997205946 0 0 378.069943596335 [890][M+1]+ 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M461T214 8.68820322385992 0.000251261513736594 0.00216450216450216 0.00139260730747066 0.00627572181209666 1 1 1 1.42632944678132 Sc:V_S 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 - -
M461T325 0.270468454752892 0.000593757043779971 0.00216450216450216 0.00262337525882041 0.00627572181209666 1 1 1 1.17403336849311 Sc:V_S 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 11.132834712815 2.21427086292666e-07 0.00216450216450216 1.40719905596912e-05 0.00627572181209666 1 1 1 1.62782013213436 Sc:V_S 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 - -
M461T433 7.00472920262829 0.000170140534611067 0.00216450216450216 0.00106628052527842 0.00627572181209666 1 1 1 1.17841970948784 Sc:V_S 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 174.392225979617 5.20268398750714e-05 0.00216450216450216 0.000463756282514551 0.00627572181209666 1 1 1 2.11356253164814 Sc:V_S 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 124.634553729905 2.38652049631235e-07 0.00216450216450216 1.49494719578885e-05 0.00627572181209666 1 1 1 2.21200491383813 Sc:V_S 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 - -
M462T325 0.346103503487317 0.000621905097903501 0.00216450216450216 0.00270604671948611 0.00627572181209666 1 1 1 1.0277311548404 Sc:V_S 0.103979143599597 0.0629269804265813 down 10697 M462T325 461.992015116329 461.98958497254 461.996857996956 325.1425 318.542 329.644 22 22 1484 3723.37833333332 3825.00507692306 4406.30774999998 2808.68741183811 3161.7425 4621.449 3089.73785714286 2903.04625447591 3109.78140258789 2880.79999999999 2936.46063636364 2167.32216666666 2652.59666666667 2639.70080000001 3969.20487499997 2653.53269999998 1901.52720133464 3624.71625000002 4427.64733333333 3223.04 2875.44375000002 2362.10125 813.888000000002 1571.31607692308 1351.30124999999 1661.60279999999 [898][M+1]+ 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 glucoiberin 3-METHYLSULFINYLPROPYL-GLUCOSINOLATE 2 Calicheamicinone;Glucoiberin C21337;C08411
M462T39_1 3.20117922901078 0.000142559512011391 0.00216450216450216 0.000937925116238344 0.00627572181209666 1 1 1 1.0014206249081 Sc:V_S 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 29.696102572178 0.000435040737857705 0.00216450216450216 0.00208596001427122 0.00627572181209666 1 1 1 1.79973932267096 Sc:V_S 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 7.61861832316948 0.000248862393719375 0.00216450216450216 0.00138601381476016 0.00627572181209666 1 1 1 1.51265023747238 Sc:V_S 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 10.3509088686013 6.89910694458923e-07 0.00216450216450216 2.65943607696838e-05 0.00627572181209666 1 1 1 1.43984510810603 Sc:V_S 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 - -
M463T255 3.31359184050959 0.000838226314786982 0.00216450216450216 0.00335578267905414 0.00627572181209666 1 1 1 1.16654960218841 Sc:V_S 0.276794543154511 0.270537704363569 up 10743 M463T255 463.213482284483 463.206423140439 463.214542370836 254.582 243.824 259.873 19 18 7853 16348.0618116591 15237.5562427662 19491.7443603516 7868.34047999999 13978.8309082031 16693.7581152344 15286.682 14382.1521290323 30104.2642758621 18112.6344 18415.2232592593 16375.2769565217 16996.9038461538 16756.1774782608 3412.49362499998 7740.49434782609 14184.7663085938 4449.8979047619 6874.04957092285 10114.6482860859 38853.156 35485.2784 17794.493 37172.4487555556 49720.1429333334 35153.5335 [M+Na]+ 440.217 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 1-C16:0-α,ω-dicarboxyl-2-lysophosphatidate;sn-2-C16:0-DCA-LPA CPD-14828;CPD-14777 0 - -
M463T299 6.66427552067193 2.3414677964395e-05 0.00216450216450216 0.000271485570835692 0.00627572181209666 1 1 1 1.39780203405667 Sc:V_S 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
M463T32 12.6047718439208 2.13432245537659e-05 0.00216450216450216 0.000254495224217673 0.00627572181209666 1 1 1 1.57650568876662 Sc:V_S 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 - -
M463T320 0.0490419045927218 0.00358714116626665 0.00865800865800866 0.0101599659580335 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.58694672703211 Sc:V_S 0.218479247740915 0.023843825705728 down 10731 M463T320 463.12290725555 463.121723635095 463.127368102929 319.724 306.75 322.744 21 19 391901 20148.71415 16015.1026557474 31447.0738333333 10254.7837 19319.6711111111 18552.6498861874 94130.4 145812.606410256 151327.12 100793.08 130369.5 182707.361375001 129666.945647059 147430.191555556 456529.08 329964.693333333 413952.401666667 262974.138888889 12913.545 1589885.62526316 9630.18864285713 51339.2722221823 10768.6469367532 78874.6287410961 7764.70337422689 21061.0489908854 [906][M]+ 25 7 422 TRUE FALSE 0 0 1 0 - - - - - - 1 kaempferide 3-O-glucoside CPD-14961 6 Isoscoparine;6-Methoxyluteolin;Swertiajaponin;Tectoridin;Homoplantaginin;Ginkgolide C05990;C10104;C10187;C10533;C17762;C07603
M463T326_1 8.66369574588853 0.0166392108339174 0.0649350649350649 0.0345997880747023 0.102861972304171 0.833333333333333 0.5 1 1.20020292025991 Sc:V_S 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 6.55536235108076 4.20033556507235e-05 0.00216450216450216 0.000405113578659193 0.00627572181209666 1 1 1 1.4070640900077 Sc:V_S 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 - -
M463T38 5.58689863034136 0.00183471054363987 0.00216450216450216 0.00604898818327928 0.00627572181209666 1 1 1 1.45894913454107 Sc:V_S 0.307656757761384 0.268556785218221 up 10744 M463T38 463.209665749963 463.207387876168 463.218395821575 37.603 34.652 41.255 15 15 12973 14707.4723888088 8423.9118623461 11664.5733236918 10556.5220810238 13445.1326815287 17881.1633223483 14356.5082222222 8834.83306666666 17667.5331636364 16857.8426153846 19468.8502105263 13289.359 26162.0793965517 16811.7753913043 1389.70285714286 5071.00312164502 14774.0681818449 9426.24164781815 4557.54123572299 9595.00180709056 74083.6328571428 96756.7956034483 40044.4257073171 39101.1948333333 75565.649075 76223.20892 [909][M]+ [M+Na]+ 440.215 [M+H-2H2O]+ 498.225 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 1-C16:0-α,ω-dicarboxyl-2-lysophosphatidate;sn-2-C16:0-DCA-LPA CPD-14828;CPD-14777 4 Pravastatin;Narceine;Dubiusine;Benexate C01844;C09591;C12240;C13182
M463T407 0.0562889257271013 0.000118810122031404 0.00216450216450216 0.000828008657215897 0.00627572181209666 1 1 1 1.7678164599727 Sc:V_S 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 - -
M463T449 0.221880795112985 4.33124429017204e-05 0.00216450216450216 0.000413667255236008 0.00627572181209666 1 1 1 1.28933686392841 Sc:V_S 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 35.6595874238727 4.98631435421494e-07 0.00216450216450216 2.26875574418653e-05 0.00627572181209666 1 1 1 1.71401612584964 Sc:V_S 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 6.65885207570292 2.70516917698922e-06 0.00216450216450216 6.39095720341541e-05 0.00627572181209666 1 1 1 1.26062048985653 Sc:V_S 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 - -
M464T122 0.089051030680281 0.0226788942938254 0.0411255411255411 0.044670088827694 0.0710421667665276 0.861111111111111 0.56875 1 1.41015306855326 Sc:V_S 0.20301749868957 4.57017724107064e-09 down 10755 M464T122 464.012837116161 464.011716029545 464.018560739151 122.348 102.879 138.053 25 21 26709 11432.549375 326.685333333334 49652.2286666666 4010.56 16927.2280731707 848.42136999277 39833.3000377358 56683.8383703704 63051.8827272728 65143.616 67610.0898214286 74256.1371428571 77155.4344561404 51778.5603076923 134925.588 500831.183357143 8787.57232258064 15817.9235294118 92871.3039473684 7594.82370833334 355.709931998417 1015.90549830387 61496.7609375001 921.495461566632 2176.89329476192 12511.9560909091 139 9 187 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M464T235 7.96292435715677 0.00151142207880802 0.00432900432900433 0.0052218011697167 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.29885983591434 Sc:V_S 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 6.84531489737454 4.39367336927307e-05 0.00216450216450216 0.000417932182868475 0.00627572181209666 1 1 1 1.41301337187922 Sc:V_S 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 18.3947274029672 0.00112101638624351 0.00865800865800866 0.00417972185451208 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.78223676325758 Sc:V_S 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 - -
M464T258 5.67243965100561 0.000492582974828464 0.00216450216450216 0.00228543726718952 0.00627572181209666 1 1 1 1.31311647349218 Sc:V_S 0.0956963558645268 0.0492332868368951 up 10766 M464T258 464.211453709292 464.204020770074 464.214661525091 257.525 254.914 260.464 19 19 18638 7150.77284386044 13080.7733333333 19130.867368421 12582.2764210526 4047.95777777779 7862.59641145405 21891.7564782609 23113.6190526315 28087.6855609756 23856.5535 24620.2628571428 21309.0025263158 22859.59685 23040.4421333334 2962.77722222222 6361.70816521896 5828.86956521739 6701.43056249998 3935.89575034694 9937.19489285713 79616.8300000002 85652.1965714286 25721.9605074796 60903.9248046875 15346.628952381 47070.942179362 [M+CH3COO+2H]+ 403.176 63 2 74 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Myxochelin C12221
M464T32 6.89524289113368 0.000474909403287706 0.00216450216450216 0.00222362001372105 0.00627572181209666 1 1 1 1.27127348730974 Sc:V_S 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 - -
M464T320 0.12292771959244 0.0108578020711011 0.025974025974026 0.0245349181145368 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.23895284638466 Sc:V_S 0.176929288966473 0.153419593086157 down 10760 M464T320 464.125703504366 464.113358083287 464.127030020415 320.111 316.004 322.744 17 17 94041 18564.8533100329 17227.4272460938 15118.4366666667 6529.69736842105 13699.7187096774 4942.04375000002 46557.8108852459 32013.4851666666 47711.9747368421 35390.3347368422 48222.4870327869 55946.488 43429.4705263158 41621.58 119290.826666667 95377.138949924 111594.12 66707.3611111111 8094.25500000002 389496.151578947 24513.9615800646 34082.6513671875 7011.77567331414 35495.0970102946 7255.85874055561 17458.1525802612 [906][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 folate;folate CPD-12826;FOLATE 3 Dofetilide;Folate;Paederoside C07751;C00504;C09795
M464T407 0.107510353388224 0.000240977093926767 0.00216450216450216 0.0013523473476358 0.00627572181209666 1 1 1 1.47947510973278 Sc:V_S 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 6.56517187201838 0.00963058839821412 0.00216450216450216 0.0223017125036465 0.00627572181209666 1 1 1 1.47520789313152 Sc:V_S 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 - -
M464T485 3.12211277905983 0.00343593277385402 0.00865800865800866 0.00982399358516577 0.0193705438234458 0.944444444444444 0.75 1 1.09375255305513 Sc:V_S 0.308677015769396 1.1045031201018e-08 up 10769 M464T485 464.23297345185 464.230975537239 464.235414537122 485.022 480.926 488.2 21 21 4334 3640.87309570312 6135.80736842105 3141.40850000001 3030.66593333333 3252.8425394694 3027.56212158203 8840.39124999998 4472.47425 4198.43360000001 4615.66258823527 4204.755 4951.57381250001 6695.4604137931 3786.66681289673 1829.61458333333 2068.03478622437 3962.0361875 1736.8 619.166666666667 2830.66874999999 14175.5749411765 13735.095875 4342.11238888889 5029.74749999997 6097.76999999998 9455.69600000001 132 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine CPD0-1082 0 - -
M465T164 7.16319036088211 0.000355148309860612 0.00216450216450216 0.00180288371288049 0.00627572181209666 1 1 1 1.28410580241136 Sc:V_S 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 13.0412559950851 2.6764028528685e-05 0.00216450216450216 0.000294988010923144 0.00627572181209666 1 1 1 1.63682099408323 Sc:V_S 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 - -
M465T296 4.63175071198269 0.000849204403653897 0.00216450216450216 0.00338558703755811 0.00627572181209666 1 1 1 1.22477814321498 Sc:V_S 0.0988314525400638 0.056333526979725 up 10791 M465T296 465.157331748775 465.15613386193 465.162099913048 296.008 291.559 297.376 13 13 39960 61716.5607600001 25285.9911111112 55494.6467857143 18054.9163125 29847.2001818181 14941.4166666666 39741.1585769231 32496.4608181819 32896.9842998798 34505.6769230769 30787.8785576454 30421.1980285714 28865.7685263158 35686.3516479492 12161.4800683594 13790.1012535095 15467.3662907527 10437.039625 5007.61642105265 18420.1862962963 76688.382310791 102140.098971049 40814.2236547852 207008.615557353 55362.9609785814 49814.1893075796 53 11 329 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Cortisol C02822
M465T317 106.117120486401 4.06658093278762e-07 0.00216450216450216 2.04319624046086e-05 0.00627572181209666 1 1 1 2.13765668604531 Sc:V_S 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 5.70080743339538 1.44312499007366e-06 0.00216450216450216 4.20819082640797e-05 0.00627572181209666 1 1 1 1.28299471369921 Sc:V_S 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 117.633432885529 7.62328617072302e-09 0.00216450216450216 1.94841251106936e-06 0.00627572181209666 1 1 1 2.35961561593117 Sc:V_S 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 4.87398248492376 0.000106730927453865 0.00216450216450216 0.000764677339472938 0.00627572181209666 1 1 1 1.20206166947926 Sc:V_S 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
M465T384 0.243128507648314 0.00156911172868745 0.00216450216450216 0.00536904732077366 0.00627572181209666 1 1 1 1.19288455896106 Sc:V_S 0.175992860917913 0.094815586679997 down 10788 M465T384 465.135717784876 465.126523152477 465.138145686024 383.713 376.911 393.387 17 16 10945 29585.5048275862 25901.1327352942 24765.61864 7298.95230769232 12528.647 13626.86875 14374.1866666667 19862.2379547119 17021.7228461538 19151.6160714286 25176.725106383 22849.9506382979 20694.6305962924 18786.3251626903 44848.7769189189 10711.3241904762 31568.7314878049 41797.3499999999 20253.5619125366 37097.1071428572 10347.8762037489 9422.51197814941 8833.11687554254 9216.32881876627 9771.46107918876 9993.6950378418 160 5 54 TRUE FALSE 0 0 1 0 - - - - - - 1 hesperitin-7-O-β-D-glucoside CPD-7073 1 Hesperetin C16422
M465T40 13.9425849495683 8.56412824593588e-05 0.00216450216450216 0.000656806626141345 0.00627572181209666 1 1 1 1.48962244559483 Sc:V_S 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 0.0878694166896112 0.00015882563506367 0.00216450216450216 0.00102150601282471 0.00627572181209666 1 1 1 1.57501690207565 Sc:V_S 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 4.22252014048009 0.000441931974128006 0.00216450216450216 0.00210953886310311 0.00627572181209666 1 1 1 1.00303806986376 Sc:V_S 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 6.49483576301763 0.000122966907163915 0.00216450216450216 0.000846937274473431 0.00627572181209666 1 1 1 1.27346542128061 Sc:V_S 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 - -
M466T121 0.049288190040547 0.00778591079271446 0.0151515151515152 0.018846809386441 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.48954194838898 Sc:V_S 0.302639835246315 0.194443848891312 down 10809 M466T121 466.010993723136 466.009838270636 466.01791544445 121.35 105.779 138.722 29 21 24147 27936.2652941176 1419.53391145405 42747.1280689655 3442.51375 16201.1305833333 390.23111111111 22995.9616153846 51500.4757758621 38150.6309230769 59069.9522222222 63185.9943 66658.92255 68255.7685932203 48201.779125 78564.5803703703 448383.568421053 6733.40692 20584.7721551724 85673.3616111111 11281.3795892857 601.786727905273 828.756214815028 24746.4452 1074.10607187372 3066.87413435716 5629.67181818182 139 4 110 TRUE FALSE 0 0 1 0 - - - - - - 2 8-oxo-dGDP;GDP CPD-13853;GDP 4 Econazole;GDP;8-Oxo-dGDP;Cefoxitin C08069;C00035;C20176;C06887
M466T204 7.189468002661 0.000274050219083367 0.00216450216450216 0.00148753851604947 0.00627572181209666 1 1 1 1.4022345326332 Sc:V_S 0.234909232839084 0.0133698708388164 up 10819 M466T204 466.195769031403 466.183596504239 466.196784902747 204.23 186.105 211.432 17 17 8885 3381.37374999999 7598.02436457453 6708.91666666667 4253.37308247884 7556.77916981132 5802.23908857866 19568.548015873 14591.9341818182 13936.3224375 13931.0170322581 14593.6086335053 22412.490852356 24063.9102857143 15419.0908333333 5021.27580710018 4265.96367835999 8742.49143600464 3676.84598245614 2295.11350631714 3549.104 35413.6774193548 23697.9706363636 31723.7936666667 12513.0408 58524.5784000001 56492.1435 40 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 S-adenosyl-1,8-diamino-3-thiooctane CPD0-1375 1 Z-Tyr-Leu-NHOH C02203
M466T236 0.123512084314117 0.000156935439513349 0.00216450216450216 0.00101267286627796 0.00627572181209666 1 1 1 1.40571315017042 Sc:V_S 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 9.51955490271311 3.69409502216927e-07 0.00216450216450216 1.96522512106987e-05 0.00627572181209666 1 1 1 1.49263067740399 Sc:V_S 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 0.144447112535839 0.000178786033747118 0.00216450216450216 0.00110365110093825 0.00627572181209666 1 1 1 1.36917205128694 Sc:V_S 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 8.85135442213489 0.00140344306934005 0.00216450216450216 0.00493281918272973 0.00627572181209666 1 1 1 1.41975424503504 Sc:V_S 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 61.8965818656662 6.06095304990893e-08 0.00216450216450216 6.98613970664503e-06 0.00627572181209666 1 1 1 2.20717096803513 Sc:V_S 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 13.1869674523536 9.56224239412092e-05 0.00216450216450216 0.00070840128435841 0.00627572181209666 1 1 1 1.5317494935096 Sc:V_S 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 - -
M467T123 0.135157279286334 0.00628444457417734 0.025974025974026 0.0158407330013087 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.63845397793213 Sc:V_S 0.301153687222617 0.293385052197349 down 10834 M467T123 467.013443354051 467.010486470357 467.015561769348 122.644 112.77 134.827 17 16 3667 5120.7302793615 1398.88363636364 14472.4518421053 2590.5650390625 4521.40783333333 2046.97595655653 5547.60303030303 7402.71984745762 8089.69285714285 9411.23345454545 10642.9644210526 6138.9643 10320.892359375 4303.19075 19782.7248970588 41571.165483871 4187.97797530864 3650.63159332275 6559.75513043477 2900.04728731902 278.31736127068 94.5594432597258 10799.7134545455 329.092850861726 548.295005199956 621.935007195724 138 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M467T163 4.68343291049214 0.00125471887796544 0.00216450216450216 0.00453202145875261 0.00627572181209666 1 1 1 1.30833776358911 Sc:V_S 0.240603834679969 0.239290196969611 up 10852 M467T163 467.187334472068 467.18367953356 467.189402418683 163 154.501 176.516 23 21 10252 11160.5311764706 13527.8632432432 10464.9108235294 22071.8435625 13085.1172631579 6075.30729166667 26607.6013333334 31957.0615652174 34305.577 43024.0925423729 18546.906 29680.8749615385 34918.9527142857 25265.9316923077 8838.12262517756 9028.33543589744 12570.3393636364 8725.75858710794 1475.734 10437.2423809524 91190.6724782609 53031.7468181818 42933.9746965681 34741.4983953489 49262.2221628825 59213.0596293132 [917][M]+ [M+H]+ 466.176 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Mitoxantrone C11195
M467T313 0.294704589235539 0.000529712590156733 0.00216450216450216 0.0024166996450418 0.00627572181209666 1 1 1 1.04185167460549 Sc:V_S 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 0.230028316200804 1.68741565550624e-05 0.00216450216450216 0.000216582378403787 0.00627572181209666 1 1 1 1.1454937186406 Sc:V_S 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 - -
M467T34 44.6329811195736 1.7550176629067e-07 0.00216450216450216 1.22819896802346e-05 0.00627572181209666 1 1 1 1.94126023435577 Sc:V_S 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 115.196387823929 5.0579010319691e-09 0.00216450216450216 1.52795012930857e-06 0.00627572181209666 1 1 1 2.35588132476766 Sc:V_S 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 0.0700747552312425 1.18420313012322e-06 0.00216450216450216 3.62569692730695e-05 0.00627572181209666 1 1 1 1.73283654761574 Sc:V_S 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 0.134707564386298 1.35923534741289e-05 0.00216450216450216 0.000184035973557116 0.00627572181209666 1 1 1 1.48158228850213 Sc:V_S 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
M467T478 5.89841525024986 0.000275233073402382 0.00216450216450216 0.00149326960959474 0.00627572181209666 1 1 1 1.27795745220342 Sc:V_S 0.359180150165145 1.23933786922074e-07 up 10832 M467T478 466.953981369053 466.948147413433 466.959566890325 478.323 464.475 495.352 21 19 2646 8600.96992492676 4232.27355 3740.16842978341 7171.92616850754 7056.567 3571.29866666666 19288.5381818182 15449.0187272727 16966.6368387157 21797.711875 13204.0666666667 18251.9018102575 31665.1161290323 9554.69188506028 6218.72179310345 2790.52387065272 2345.16353333333 3531.2256 2856.05075 5449.79750000001 14371.3324 12807.26928 18885.8425 24709.1562307693 13823.5507692308 24624.8651489362 [M+2Na-H]+ 421.99 120 1 101 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M467T485 0.14782003918936 1.13579458166774e-05 0.00216450216450216 0.000163445984047339 0.00627572181209666 1 1 1 1.52965864089371 Sc:V_S 0.160828034447984 3.62787944010233e-08 down 10850 M467T485 467.179691950564 467.177819993868 467.182850853489 484.7645 474.185 486.805 18 17 3770 7697.70579999998 6885.0332264151 6547.64 6931.60978947369 8426.35334999999 3880.62333333334 10108.6212 7536.35799999999 6662.07199999998 7078.01986016167 7075.32099999999 6240.0357777778 6268.80058690121 6185.48414611816 10063.6 16438.2983333334 15488.4128 12977.1336842106 6062.71450000002 6534.599 3407.59303792318 2848.86134097451 1585.54574046415 2213.86162376404 1802.3545566135 2709.47842962092 132 2 68 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M468T122 0.0974973844215961 0.0237677123554647 0.025974025974026 0.0464412488222035 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.41068819009318 Sc:V_S 0.36542606466289 0.206959630329453 down 10858 M468T122 468.008776285682 468.006734704518 468.010942250793 122.4145 104.774 140.652 22 18 5615 5898.92714583333 709.486369323731 11236.134 1441.31882918508 3881.21035 767.749507252763 2815.22083333333 12748.92416 15271.1931166667 11417.1615517241 17151.54045 16160.9433793103 17985.9383333333 12996.472 31061.776754717 102818.814909091 2072.69474846976 3516.06444444444 18464.53375 959.959846153845 206.769149780273 324.62776598723 17310.1677894737 256.528099646935 670.541575005714 1131.88028571429 139 1 98 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M468T253 4.82354419604198 0.00814907034128846 0.0151515151515152 0.0194970736675882 0.0307768423697933 0.916666666666667 0.735416666666667 1 1.04279888725494 Sc:V_S 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
M468T34 22.9846147046138 6.03763208435767e-07 0.00216450216450216 2.52610504403706e-05 0.00627572181209666 1 1 1 1.82968884990289 Sc:V_S 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 0.194279589355164 4.59589193921322e-05 0.00216450216450216 0.000429557945227336 0.00627572181209666 1 1 1 1.34657664250968 Sc:V_S 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 0.236282902477725 0.000300642334708295 0.00432900432900433 0.00159650041967725 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.22590787169519 Sc:V_S 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 5.18324971461714 0.00160219100019667 0.00865800865800866 0.00545682490999775 0.0193705438234458 0.944444444444444 0.75 1 1.21077374272132 Sc:V_S 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 11.5510471530867 0.000276260175544223 0.00216450216450216 0.00149815077669439 0.00627572181209666 1 1 1 1.51610126317292 Sc:V_S 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
M469T162 9.42600647305722 9.59075751213325e-05 0.00216450216450216 0.000709344140788083 0.00627572181209666 1 1 1 1.5255477003965 Sc:V_S 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 0.0189235768789226 0.000796857623155601 0.00216450216450216 0.0032378075753426 0.00627572181209666 1 1 1 1.81118044508555 Sc:V_S 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 10.9774444472142 0.000278777236868125 0.00216450216450216 0.00150832212326671 0.00627572181209666 1 1 1 1.39473885688949 Sc:V_S 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 - -
M469T258 5.78002891407585 0.000441031823323492 0.00216450216450216 0.00210695292434551 0.00627572181209666 1 1 1 1.25868561049355 Sc:V_S 0.168293429081221 0.159045971019172 up 10892 M469T258 469.167442821507 469.166086100456 469.174160196174 257.757 247.73 264.572 27 25 75545 28927.6606666667 74603.9353888888 98600.2034482758 85869.8611111111 18394.643076923 28708.2073571429 184570.924914286 123161.696571429 123192.805523809 134062.995238095 180304.178191781 130836.259047619 133274.6514 129595.407142857 23855.74 17472.7905263158 29888.3519999999 43718.1535 17661.270882353 27583.7521000001 369531.910318182 408828.616784314 78255.0527623495 125838.066857143 197540.893846154 124421.548375 [922][M]+ [M+H-2H2O]+ 504.18 63 16 211 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M469T281 0.17344618368526 0.00722850223261846 0.00865800865800866 0.0177163853968929 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.03068469487941 Sc:V_S 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 13.7156683921488 1.51795103935186e-07 0.00216450216450216 1.11172884920988e-05 0.00627572181209666 1 1 1 1.56089665067947 Sc:V_S 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
M469T347 4.94575678469595 0.00427345376651084 0.00216450216450216 0.0116735585345883 0.00627572181209666 1 1 1 1.1219426198522 Sc:V_S 0.127088678529109 0.122397936432044 up 10885 M469T347 469.111604468585 469.109899575765 469.113565144367 346.599 344.947 350.667 14 14 10936 5673.42485215929 5679.57789473683 13997.4670588235 2602.17063634536 2858.33657328288 5928.01843261719 14076.0032903226 11920.8530909091 15955.5762692308 14940.2221428571 14505.6446111111 13312.4914285714 12179.3 16250.8331250001 3764.75061517013 3571.84927528783 4116.58044433594 4351.31230163574 1232.9282981471 3620.97527112459 14327.5832044813 9202.16470588233 48599.77 8940.0725001285 38294.8159999999 21481.8316666667 [M+K]+ 430.148 4 3 25 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M469T371 4.65362865221386 0.0165647610849864 0.025974025974026 0.0344754639894114 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.04083730941638 Sc:V_S 0.079343105050531 0.0620971813169741 up 10886 M469T371 469.130608627012 469.129113606118 469.136452585743 371.481 352.086 386.951 34 26 179093 62289.232 132798.071 120620.36 105203.646 104649.67952381 70337.4969523808 238868.9226 221686.863157895 236349.653157894 241396.575263158 259231.1278125 277734.594923077 232659.157894737 238240.57 68471.8376666666 87399.879 77179.05 45767.7116981132 23008.8685714286 42212.9333333332 653070.8393 780938.70965 84517.9597407409 424481.571000001 83882.9431034484 234546.479999999 [920][M]+ [M+H-H20]+ 486.152 3 12 62 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M469T397 6.15353462150397 0.0107832929003799 0.00216450216450216 0.024408774476274 0.00627572181209666 1 1 1 1.12885379237022 Sc:V_S 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 7.99944484491954 2.11679335679589e-05 0.00216450216450216 0.000253175376356554 0.00627572181209666 1 1 1 1.35714182246868 Sc:V_S 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 - -
M469T479 23.4178440364377 9.1810962079936e-07 0.00216450216450216 3.14492486541128e-05 0.00627572181209666 1 1 1 1.77985132958473 Sc:V_S 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 - -
M469T509 7.73645145213909 4.94155241870052e-05 0.00216450216450216 0.00044897860731578 0.00627572181209666 1 1 1 1.38198902335958 Sc:V_S 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 0.0580464949882464 7.59392284705979e-09 0.00216450216450216 1.94841251106936e-06 0.00627572181209666 1 1 1 1.73555450100293 Sc:V_S 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 0.031109991985497 0.000697773330137822 0.00216450216450216 0.00295204067737689 0.00627572181209666 1 1 1 1.7123303026121 Sc:V_S 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 0.154432584128818 0.00016090604014893 0.00216450216450216 0.00102889143901374 0.00627572181209666 1 1 1 1.28634591903541 Sc:V_S 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 - -
M470T257 4.23262155200259 0.00216447370753028 0.00432900432900433 0.00685034820262793 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.12379330700347 Sc:V_S 0.150479124666872 0.00936461361672894 up 10917 M470T257 470.170149145195 470.165326284957 470.17646414083 257.479 241.579 264.572 29 24 17619 8094.12200000001 19888.0017777778 22635.0262068965 19350.6909473684 14489.8742523193 6194.31666666665 48728.9477260274 35540.4812307692 30893.7276190476 35093.2761538461 31697.7958636364 34011.8133333333 38445.1742857142 29845.365 7606.52661290323 7101.82260869563 9460.92967741936 15710.95876 6499.62534877232 9721.406 89885.9122727273 100997.46475 14880.7384615385 33097.28 48119.6100000001 38335.0644444444 [922][M+1]+ 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 indole-3-yl-acetyl-myo-inositol L-arabinoside;N10-formyl-2,4-diaminodideazafolate INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE;CPD0-1574 1 Indol-3-ylacetyl-myo-inositol C04611
M470T32 13.7375058439961 6.53144573630018e-07 0.00216450216450216 2.62646537252565e-05 0.00627572181209666 1 1 1 1.4656803743088 Sc:V_S 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 9.12740518072971 4.84560617410075e-06 0.00216450216450216 9.3240248427009e-05 0.00627572181209666 1 1 1 1.43339650450086 Sc:V_S 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 8.54748480409115 3.03343114376769e-06 0.00216450216450216 6.91163758861952e-05 0.00627572181209666 1 1 1 1.39416136154238 Sc:V_S 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 10.6315636638755 8.31604050434631e-05 0.00216450216450216 0.000645061872786452 0.00627572181209666 1 1 1 1.54672071862973 Sc:V_S 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 - -
M471T164 4.24851135168336 0.000973171423533995 0.00216450216450216 0.00375379804018674 0.00627572181209666 1 1 1 1.04372710253914 Sc:V_S 0.53994871299571 4.76371023701465e-08 up 10947 M471T164 471.218947918934 471.216420353827 471.220653172448 164.084 145.49 177.437 31 22 19821 69285.2480000001 98450.3187142857 133690.902782609 169995.95424 147200.5875 95289.0588709679 65956.009 213164.541153846 150395.939448276 77248.769903183 45839.3360588235 83056.5537931034 63171.0596470588 112917.98022807 29433.1147 32795.16825 38835.0925862069 25492.7414285714 7811.38942307691 58878.9231739131 375018.13282353 108793.959166667 92723.1914002555 97644.5732727274 163364.89769165 159777.653397624 [935][M]+ 27 9 779 TRUE FALSE 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
M471T250_2 39.362219379618 6.84682840744058e-05 0.00216450216450216 0.000564503236930427 0.00627572181209666 1 1 1 1.83978477775216 Sc:V_S 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 5.17107522415471 0.00284509589072485 0.00216450216450216 0.00850274336229081 0.00627572181209666 1 1 1 1.1129174935132 Sc:V_S 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 5.05171055220603 0.0113524182317479 0.0151515151515152 0.025413248505457 0.0307768423697933 0.916666666666667 0.694444444444444 1 1.06057061200837 Sc:V_S 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 8.61516837007784 0.000160936578748513 0.00216450216450216 0.00102889143901374 0.00627572181209666 1 1 1 1.41680743090492 Sc:V_S 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 7.35654599247789 0.00289060839594903 0.0151515151515152 0.00859723827755445 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.22611118440486 Sc:V_S 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
M471T375 3.64212616073339 0.000805530379650681 0.00432900432900433 0.00326348059047314 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.14276767016883 Sc:V_S 0.0804766964610519 1.26655212364421e-08 up 10935 M471T375 471.130485931594 471.128131778424 471.135057283964 374.826 367.571 387.304 23 22 18796 8256.15263157896 16690.975 16102.5499411764 20442.7592727273 13915.9140909091 20278.9711875 26334.947368421 30185.6096842105 32599.8026315789 28717.1742105263 26895.7042105263 31424.6418579102 29328.1710526316 29741.1152631579 11499.1193333333 18464.3927741935 11162.8366666667 5317.83000000002 7428.67012871636 7617.79243750001 76327.7576538462 83132.75905 20720.3031628927 50901.2428571429 43491.4491233826 29918.6999999999 [920][M+2]+ 3 3 20 TRUE TRUE 0 0 1 0 - - - - - - 1 sakuranin CPD-13510 2 Sakuranin;Zizybeoside C17391;C17564
M471T38 4.62670376648058 8.18750435687614e-07 0.00216450216450216 2.98945617154636e-05 0.00627572181209666 1 1 1 1.25906083056518 Sc:V_S 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 6.08931119951782 0.00576744250298224 0.00865800865800866 0.0147987388711397 0.0193705438234458 0.944444444444444 0.75 1 1.12569673319061 Sc:V_S 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 0.0193765262012697 2.67478289865632e-07 0.00216450216450216 1.60851850806896e-05 0.00627572181209666 1 1 1 2.22905666359728 Sc:V_S 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
M471T478 6.09224258090042 6.18095308546127e-05 0.00216450216450216 0.000525068391804683 0.00627572181209666 1 1 1 1.33878406146386 Sc:V_S 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 0.165817545804423 3.172716008281e-06 0.00216450216450216 7.09988285826112e-05 0.00627572181209666 1 1 1 1.32248389406822 Sc:V_S 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 - -
M472T163 12.9465221630469 0.0144872146929323 0.00216450216450216 0.0308729713874942 0.00627572181209666 1 1 1 1.27067156539751 Sc:V_S 0.338017315546205 3.24618111775466e-08 up 10959 M472T163 472.091576521155 472.089564067412 472.094577842846 163.023 148.608 174.626 27 20 10252 10629.27978125 63547.991 24654.3881818182 6843.37061111109 2998.89375000001 2912.58618181818 29497.9423076923 32785.5124285715 35258.1607692308 58590.6807272727 55427.6118392857 26414.0158695652 33809.293 27452.2137931034 1812.432 3557.3293762207 3471.91836738586 3905.37169027328 2000.75846557617 3591.03705263158 124706.518469388 94190.0224814814 6891.4792388916 145838.886 6960.6663312045 17249.2090322581 [927][M+1]+ 33 1 40 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Cyhalothrin C10983
M472T250 18.0265119345252 0.000225743514213464 0.00216450216450216 0.00128900752627863 0.00627572181209666 1 1 1 1.61170688514451 Sc:V_S 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 7.74652066962987 8.40280000973801e-05 0.00216450216450216 0.000647814555504851 0.00627572181209666 1 1 1 1.44547747996532 Sc:V_S 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 3.90288804706817 0.00121811942635466 0.00216450216450216 0.00444626826937342 0.00627572181209666 1 1 1 1.0332120107543 Sc:V_S 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 0.104997689347167 1.15712501717525e-06 0.00216450216450216 3.59776907631534e-05 0.00627572181209666 1 1 1 1.71696282409045 Sc:V_S 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
M472T502 5.06851868774084 0.00172776790247317 0.00216450216450216 0.00577905184335052 0.00627572181209666 1 1 1 1.21101548934438 Sc:V_S 0.348683467953287 0.205659990967196 up 10978 M472T502 472.263599486933 472.261058362431 472.266234326918 501.941 499.235 505.674 15 15 1610 3222.91542105264 2323.73512500001 7365.80076923077 1029.56355794271 1038.86530897352 2117.13873772872 5576.830875 3587.4595 4294.65263157896 3717.14833333332 4959.58857142858 3464.94857142857 1631.45357142858 2162.01882352941 1125.12915039062 900.525274658203 1007.30795593262 524.36109844007 649.31936500186 919.034669295601 4264.64089655173 2075.98645019531 6869.36923076924 2044.40041923523 3331.90000000001 8858.37513157895 [M+NH4]+ 454.227 58 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
M473T40_1 5.13325763294424 3.90617100959609e-06 0.00216450216450216 8.15534632288469e-05 0.00627572181209666 1 1 1 1.30667598301936 Sc:V_S 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
M474T424 0.319084866489422 0.0160762478033837 0.00865800865800866 0.0336373812821466 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.15832408419441 Sc:V_S 0.457809239844012 0.100323132111148 down 11027 M474T424 474.290501779562 474.286858040391 474.29228066835 424.276 396.659 426.642 20 18 4101 8756.63250000001 11381.7423339844 16176.9009230769 17351.5410526316 15115.703125 3991.7563 17468.256 10540.3893333333 9496.8208695652 14685.9710163935 12479.616 7775.98280952382 6751.4355652174 24088.5237022849 25037.9246368408 27464.6684932709 23164.1541360995 16338.4901097616 13057.6190083822 8674.04755000002 17905.8422278481 5032.99268750001 33830.2864045174 2827.43666666666 17308.2611363636 6967.61217391305 [M+H-H20]+ 491.303 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M475T383 0.153291212832036 5.15186708405019e-05 0.00216450216450216 0.00046140381416498 0.00627572181209666 1 1 1 1.47854761143739 Sc:V_S 0.274281701682251 0.130668876917018 down 11032 M475T383 475.060875211165 475.059145630219 475.063504355777 382.583 379.82 388.967 14 14 3837 12264.5177777777 9095.91100000002 14720 6115.73160714285 11201.0676470588 6393.46892307692 11009.0839473684 10113.9764705882 18589.2448425293 20812.5668181818 18038.710967742 15769.6376546224 18357.8437723013 22345.4065714285 29069.1351494422 26339.3609483507 31277.7161764706 50226.8475555556 14078.1693136281 45612.496 8560.77693939209 8080.86199951172 9214.35842285156 10381.7348970686 7165.9197669396 9114.18761620155 23 1 48 TRUE FALSE 0 0 1 0 - - - - - - 1 tetracenomycin A2 epoxyquinone CPD-19399 2 Irisxanthone;Swertianolin C10067;C10093
M475T41_1 3.66758998634013 0.000744935318423447 0.00432900432900433 0.00308819041052245 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.18536746449444 Sc:V_S 0.281865948032255 0.205042415310305 up 11045 M475T41_1 475.192535134298 475.190318952949 475.201211750413 41.314 39.008 46.069 18 18 6623 8613.66676470588 5541.28386538462 5293.56071428571 4868.178 5264.70083333333 10469.05145 6560.67125 6957.97285714286 6920.59222222222 9684.53906451613 12497.7102631579 9116.25166666666 13026.487739563 8090.29575 8446.21411764706 2050.60581818182 3842.595 5054.77383041382 2600.12312919215 5092.10165 19593.7076705933 27189.0825865896 22945.2919885736 7875.50705882353 20578.4264382256 29368.4980908562 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (R)-amygdalin CPD-1125 6 Robustaol;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;HC-toxin;LY-202769;Amygdalin C09968;C14664;C15269;C15676;C15104;C08325
M476T204 55.1893895764531 1.01475566063597e-05 0.00216450216450216 0.000150170418005464 0.00627572181209666 1 1 1 1.96789010414212 Sc:V_S 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 0.116419387792942 0.000157131119586266 0.00216450216450216 0.00101282377904371 0.00627572181209666 1 1 1 1.44427155193554 Sc:V_S 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
M476T460 239.462658627482 1.48041547140997e-06 0.00216450216450216 4.26599134739387e-05 0.00627572181209666 1 1 1 2.41275154935601 Sc:V_S 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 - -
M477T164 0.140221810735951 0.000238452669948306 0.00216450216450216 0.00134159148508216 0.00627572181209666 1 1 1 1.44549729000993 Sc:V_S 0.153232816313828 0.133294923643928 down 11098 M477T164 477.193352970934 477.192287546057 477.194170225921 163.941 148.64 173.707 23 18 18454 33835.3821176471 69876.8959999999 99780.0122588186 40947.0952040816 115555.908645833 47640.081875 121734.875862069 99082.0214642857 105025.286512821 90406.5689999999 82490.6707878113 114523.134193548 94007.463 72274.206 108842.144230769 160798.035348837 69980.5133333334 162770.9727 32658.2171428572 232715.211379311 13270.2338912399 15241.9947347005 32848.9252362932 16290.3041011265 27565.9958286285 31587.4850463867 [M+Na]+ 454.211 33 13 65 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 beta-Funaltrexamine C18127
M477T206 7.759091193247 0.00417273241052326 0.00216450216450216 0.011456986209837 0.00627572181209666 1 1 1 1.46824290115757 Sc:V_S 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
M477T296 30.325684944778 0.00878785931736716 0.00216450216450216 0.0207176382583288 0.00627572181209666 1 1 1 1.50060580209836 Sc:V_S 0.132886478353425 6.42791672654679e-09 up 11093 M477T296 477.156615844837 477.147703222741 477.158343273682 296.379 293.472 306.212 15 15 148461 11038.8281876413 15543.077130486 27044.5014056037 20863.8081818182 11401.2049865723 17606.8174285714 258306.446750001 209492.427000001 192591.574222222 214446.204 199438.5243 188432.437210527 230083.742849999 153941.393052631 6046.51096937392 7101.93649291992 6526.12452867296 5912.27649464327 3094.28252814798 7888.6674041748 494835.877052631 283364.1825 9924.86081414474 577638.436842105 21129.4852941176 140555.788210527 [949][M]+ [M+K]+ 438.189 53 14 237 TRUE FALSE 0 0 1 0 - - - - - - 1 methotrexate CPD-6041 2 I-123;Methotrexate C13426;C01937
M477T319 11.7516774545806 0.00106158905528911 0.00216450216450216 0.00400420356850627 0.00627572181209666 1 1 1 1.38649105939718 Sc:V_S 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 73.4274404252796 0.00404797535288892 0.00216450216450216 0.0111665993017163 0.00627572181209666 1 1 1 1.74901070419174 Sc:V_S 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 0.0213160829902896 0.000144252715938799 0.00216450216450216 0.000946945383189536 0.00627572181209666 1 1 1 1.87629441109754 Sc:V_S 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
M477T39 5.59991266462549 0.00138592129028396 0.00216450216450216 0.00488584006292911 0.00627572181209666 1 1 1 1.40771736702654 Sc:V_S 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 7.69101580583513 0.0127630728544334 0.0151515151515152 0.0279536973825583 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.17432901396979 Sc:V_S 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 0.162778696459153 0.000142118870732583 0.00216450216450216 0.000935549587459675 0.00627572181209666 1 1 1 1.31449079424409 Sc:V_S 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 0.154983587074072 0.00259583280075701 0.00865800865800866 0.0079188391900623 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.50787587733606 Sc:V_S 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 - -
M478T165 0.108245204076154 0.00375592294413332 0.0151515151515152 0.0105088972047062 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.45451522623042 Sc:V_S 0.22808789136722 1.94121875154026e-08 down 11124 M478T165 478.196298676389 478.191519111116 478.199400076082 165.398 152.979 173.2 20 17 5810 11636.94 10125.6289230769 10847.54825 9073.20094871521 17552.20368 12913.965 22291.4802631579 20850.3678947368 19622.2903511741 26440.5060869565 23971.9269230769 15229.9125 32444.9513513513 20208.6431230818 39892.6601333334 27980.367826087 33657.892 45836.8456451613 4315.91566666667 76479.7139318182 6029.9452318464 5789.82820328422 9932.33516623757 5516.65092329545 8554.75819637901 8652.76664456454 27 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 19-Chloroproansamitocin;Gentamicin;5-Ribosylparomamine;Militarinone;Paeonolide C20134;C17701;C18002;C12334;C10715
M478T197 0.143621130446613 0.000328602257604844 0.00216450216450216 0.00170493236657553 0.00627572181209666 1 1 1 1.44595246868284 Sc:V_S 0.514006783485449 5.53778958404967e-08 down 11129 M478T197 478.291251215426 478.28891597643 478.293021047976 197.431 179.764 217.563 31 22 3417 5426.71911716461 5467.80335294117 5153.77522059849 8584.66350000001 4217.20070588235 8272.07104166667 4060.70646666666 7096.41281250001 8433.05222222222 16000.8660837809 16727.320309343 6516.72 18400.6641891892 18795.0765692308 14767.1515641026 5652.3908 12045.167625 36393.5978157895 11940.648 20399.260631579 5851.56444444445 8035.34985000001 8296.8076923077 7292.93125000001 3167.44457142857 11114.4320886076 116 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sophoranone C08719
M478T199 3.49848384675825 0.00302546301916103 0.0151515151515152 0.00892382556855901 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.03728414189111 Sc:V_S 0.549933554285818 0.0239073496633881 up 11119 M478T199 478.165974248008 478.160080407593 478.168905776186 198.784 193.994 204.337 17 17 12986 24817.7896666667 2214.42317647059 4738.10241176471 8593.00914893617 6104.95674074074 13716.742 28497.219765625 31220.7240821575 32078.158122136 7669.67199999999 5728.39662162162 12345.0211111111 18062.4094444444 33836.0510140878 7304.61333333333 3248.64631578948 5642.34206493507 2701.23257142857 3839.54662109375 7907.06791304347 33182.4321883065 45646.8957519531 64518.4290364583 30854.0949821472 13757.8692857143 40810.6560695482 46 1 28 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M478T204 4.70234484319414 0.00180310576132982 0.00216450216450216 0.00596989986931982 0.00627572181209666 1 1 1 1.21540595423181 Sc:V_S 0.103100581848663 0.0878726205526908 up 11126 M478T204 478.217498757119 478.214905411337 478.220228991834 204.193 201.124 213.231 17 15 15037 20260.8229751587 7032.99837524414 11503.9945538839 6129.04300598145 6267.81193126332 9546.54763594917 28202.8595384615 34910.8798461538 30561.79776 32254.9527272727 32497.5433333333 27378.5397391304 33676.8784444444 35557.54575 10831.010887146 6797.66500854492 2907.2935 11260.8701490319 2479.35775895552 15616.8045276144 35910.192 47176.99 42629.7937647059 22127.2765 75127.4631000001 113730.96425 [953][M]+ 40 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M478T247 3.13584901365486 0.00438400100265739 0.00216450216450216 0.0119146324059739 0.00627572181209666 1 1 1 1.00841627591895 Sc:V_S 0.131799664121276 0.0510188961182123 up 11125 M478T247 478.195627857807 478.193917351111 478.197387115835 246.6265 243.198 252.005 14 14 7547 5091.16799354553 4443.85986328125 5840.17432436736 6047.75223972486 4496.11776733398 6398.3789948963 15758.8924909091 13718.9088235294 10183.6358 11018.6148421053 11475.5706 11966.3085714286 13882.92048 12972.908 4977.67531088124 5241.61806960333 5841.54199676514 6143.89073181152 3196.35644821894 4853.97082242099 19497.2386363637 11043.2795294118 24269.1378947369 12865.7458947369 42638.5452631578 29162.6972222222 94 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 19-Chloroproansamitocin;Militarinone;Paeonolide C20134;C12334;C10715
M478T39_1 5.42308673542293 6.56105468768885e-05 0.00216450216450216 0.000549027188349878 0.00627572181209666 1 1 1 1.28376275816099 Sc:V_S 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
M478T449 0.168915267889944 0.000152467327311614 0.00216450216450216 0.00098817991576772 0.00627572181209666 1 1 1 1.39184778988635 Sc:V_S 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 11.1661014784016 7.86471180965464e-06 0.00216450216450216 0.000126146543991964 0.00627572181209666 1 1 1 1.49745485337683 Sc:V_S 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 88.1498310600489 3.79306174189371e-05 0.00216450216450216 0.000376329340923581 0.00627572181209666 1 1 1 2.20725348159719 Sc:V_S 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 0.0237595180934599 3.61043201235348e-05 0.00216450216450216 0.00036287940018731 0.00627572181209666 1 1 1 2.01740594073954 Sc:V_S 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 0.21083371716673 0.00126295654530746 0.00216450216450216 0.00455617677299166 0.00627572181209666 1 1 1 1.05946800862889 Sc:V_S 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
M479T277 0.20327437705268 0.012982620026307 0.00865800865800866 0.0283132375531982 0.0193705438234458 0.944444444444444 0.75 1 1.09452436742398 Sc:V_S 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
M479T330 15.5078516275486 0.00934496290523999 0.00865800865800866 0.0217800778077981 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.4047806392063 Sc:V_S 0.144026799373525 0.144001749677814 up 11148 M479T330 479.099686909986 479.090067277536 479.101547294521 329.932 315.043 334.987 17 16 60420 20585.936 4019.23958188012 12421.9201146176 5501.34899106233 9460.04150000001 3867.11853753953 44968.7142857143 50823.4265714286 61164.3639999999 45978.185 56438.7062068967 63939.1999999999 46567.7574999999 51022.26864 2311.93992978051 16797.4353333334 2895.19559151786 1874.8273824056 2612.87248883929 3262.52273995536 87009.7381500001 164013.1185 10430.616 339055.256571429 7228.67849592729 60701.8405714285 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M479T343 0.0970517828755616 0.000705276322664203 0.00216450216450216 0.00297308487829438 0.00627572181209666 1 1 1 1.44901114197101 Sc:V_S 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 - -
M479T381 0.266194781590423 0.000335146300174593 0.00216450216450216 0.00172972565897835 0.00627572181209666 1 1 1 1.16897876880802 Sc:V_S 0.281507665997922 0.0808138759461518 down 11152 M479T381 479.126044570109 479.123440697737 479.13468337843 380.639 366.149 382.767 20 20 7860 23851.8443336487 13232.3765625 6338.34666666663 25943.980171875 19953.1428571429 26023.9555 23338.3834444445 17483.7090555556 14744.4687894737 17165.0359285715 13195.092 13444.0857142857 20180.3147368422 27489.5995263159 27811.73 17982.7156666666 42760.6408769231 20313.9892561171 20017.7132777777 42356.3504 13377.8465714286 20378.0542793274 7425.26299285889 13434.5471512644 29570.4639999999 12370.3133042279 [957][M]+ [M+K]+ 440.163 [M+H]+ 478.115 23 3 81 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Chlortetracycline;Methacycline;Candesartan;Marchantin;SM-17466 C06571;C08029;C07468;C10270;C12018
M479T39 11.596197434245 3.00139172259688e-06 0.00216450216450216 6.87503928014912e-05 0.00627572181209666 1 1 1 1.52995104913167 Sc:V_S 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 0.053425600200954 1.51208048009637e-07 0.00216450216450216 1.11172884920988e-05 0.00627572181209666 1 1 1 1.74756279733803 Sc:V_S 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 4.32229998130689 0.00138888086245563 0.00432900432900433 0.00489300228795434 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.18463695524957 Sc:V_S 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 - -
M479T477_1 4.74145642946168 1.70339111633841e-05 0.00216450216450216 0.000217445921333232 0.00627572181209666 1 1 1 1.16484975691899 Sc:V_S 0.361005312927716 0.125000221335616 up 11140 M479T477_1 478.987735162507 478.983949772388 478.9902086951 476.9275 472.936 494.015 16 14 4632 12601.4636810303 6389.15972900391 14219.8938903809 1040.65 11280.0096832275 17446.455770874 15874.2883928571 11889.8830588236 17078.8197937012 18636.1531363636 19128.6878518518 23799.2039999999 27192.0733478261 7143.1610526316 5134.69151814779 4052.63232421875 5393.21625434028 5371.33140106201 2734.65866088867 6153.07090250651 36094.4645744681 34435.3084411764 11051.2143666667 12036.0465384616 9681.11999999998 13275.3885714286 [951][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M479T477_2 28.2481492737549 4.6475288285849e-07 0.00216450216450216 2.1770045629519e-05 0.00627572181209666 1 1 1 1.78470018977371 Sc:V_S 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 - -
M480T39 9.6905757962616 1.96803930219526e-05 0.00216450216450216 0.000240660675514321 0.00627572181209666 1 1 1 1.56010355231401 Sc:V_S 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 0.147160939763527 1.27635856077612e-05 0.00216450216450216 0.000177797957334655 0.00627572181209666 1 1 1 1.37056078507887 Sc:V_S 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 - -
M481T163 15.8736007070704 3.1785222840413e-06 0.00216450216450216 7.09988285826112e-05 0.00627572181209666 1 1 1 1.61286051751339 Sc:V_S 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 11.1635000339031 0.000370096193778028 0.00216450216450216 0.0018507958103991 0.00627572181209666 1 1 1 1.46159006746883 Sc:V_S 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 43.9364480177712 2.59695807955847e-05 0.00216450216450216 0.000289065249735796 0.00627572181209666 1 1 1 1.90256358075364 Sc:V_S 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
M481T208 4.18808591587625 0.00317856200463447 0.00865800865800866 0.00929842087297523 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.09842357723954 Sc:V_S 0.289457161268717 0.0879329205561226 up 11209 M481T208 481.112034569837 481.107363558874 481.122066983168 207.7625 202.741 219.286 18 16 4594 8905.58044444443 2465.31355285645 2558.19166666666 1783.34143597147 5638.92313023617 5145.94105263158 5208.885 5635.24147058824 8534.99 8127.56431578947 10588.3498947368 5417.56462500001 6211.43653846154 9315.6204 2875.29319610596 1470.85092247857 2180.55507332938 1159.86870320638 766.991957011976 3740.37817382812 12052.0829119001 4365.39993333334 31322.5858684211 13431.7835294118 21888.95625 13477.09125 [M+K]+ 442.148 118 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M481T316_2 24.2694871480974 0.000585185491142189 0.00216450216450216 0.00259917862461606 0.00627572181209666 1 1 1 1.67324291156583 Sc:V_S 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 10.174951774384 4.71225495352522e-05 0.00216450216450216 0.000435892851995248 0.00627572181209666 1 1 1 1.5373311724619 Sc:V_S 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 0.203994180307146 0.0045305967247929 0.00865800865800866 0.0122282428129913 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.13706779868477 Sc:V_S 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 7.08120461051023 0.000523776207933811 0.00216450216450216 0.00239612329831822 0.00627572181209666 1 1 1 1.42958465386039 Sc:V_S 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
M481T41 3.73537346211212 0.00107820396232991 0.00432900432900433 0.00405380592441198 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.13157325742888 Sc:V_S 0.247936145462933 1.74858360927783e-08 up 11219 M481T41 481.185108925932 481.181674849457 481.187923978043 41.326 38.787 47.273 14 14 10936 3880.46253021904 3941.88987731934 4764.12501653035 4272.63109290082 4143.81464871493 5135.41162739629 10165.6182105263 9673.374375 13192.9528518519 14662.9946923077 12539.5119230769 13905.5733333333 15536.5464545455 6728.715 3615.216 11941.2257480621 5470.42821280161 3822.66030724843 4105.51166832965 5256.02404975891 21674.6271304348 40599.5980898539 15909.9867391304 7646.96470588235 25953.6631578947 13614.609 [M+H-H20]+ 498.189 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M481T413 5.00329415169364 0.000830127035539114 0.00216450216450216 0.00333440504162397 0.00627572181209666 1 1 1 1.16386221495183 Sc:V_S 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 0.228856146271542 0.00188228666660477 0.00216450216450216 0.0061626411415406 0.00627572181209666 1 1 1 1.07112539395326 Sc:V_S 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 0.146837856139211 0.000579648675084615 0.00216450216450216 0.00257945854389471 0.00627572181209666 1 1 1 1.41561071488877 Sc:V_S 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 - -
M481T86 0.345987158627443 0.00168093342274548 0.00216450216450216 0.00566267457054976 0.00627572181209666 1 1 1 1.03332759158282 Sc:V_S 0.351252144433271 0.289388521556631 down 11224 M481T86 481.260812551571 481.258431010914 481.262009088909 86.281 81.478 92.86 26 25 6215 27450.2327272727 27719.4761818182 23589.8080909091 27871.1764210526 25558.9245 27236.3551 67163.0490352941 29165.2675135135 35246.5791111111 30121.4874074074 30450.0077179487 35222.9248 33177.6577407407 24035.521 56463.03684375 66074.7103448276 44396.4266705882 22465.3905 48463.2167441861 25556.9316 23517.9434099384 12714.5415 19854.6236666667 16438.2745263158 20282.2474482759 24331.2463404255 [976][M]+ [M+Na]+ 458.271 88 20 151 TRUE TRUE 0 0 1 0 - - - - - - 1 L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine CPD0-1082 0 - -
M482T204 36.7001756958772 8.17297600438784e-06 0.00216450216450216 0.000129326620300926 0.00627572181209666 1 1 1 1.80554071893356 Sc:V_S 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_2 5.34181223692118 0.00323304594515295 0.00432900432900433 0.00942030264613711 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.12003263835285 Sc:V_S 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 9.47240837812506 4.4349136077165e-05 0.00216450216450216 0.000419564389059933 0.00627572181209666 1 1 1 1.39820844696631 Sc:V_S 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 - -
M482T379 3.05212452651153 0.00500644176391627 0.00865800865800866 0.013195267373297 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.02733082708667 Sc:V_S 0.175852586677673 0.152743600136502 up 11240 M482T379 482.205593672544 482.204199120192 482.208292398 378.633 369.676 389.674 21 19 4443 5284.04616722694 5979.20197585533 6657.66106125404 5578.00010681152 5794.38296944755 7158.31363020272 14833.0635483871 18641.363372549 14070.2361111111 17112.4761290323 13218.4 17101.0382941176 13273.716 20583.2423333333 6242.18037209303 1609.26171428571 7988.6881 8837.27482386998 3726.77647058824 3958.216 11260.2362105263 20752.77875 25259.3310000001 17306.1249074074 33176.772 37606.0776923077 [974][M+1]+ 3 1 55 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 Enhydrin;Glaucolide;Diffutin;1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)-2-propen-1-one C09405;C09463;C09636;C14895
M482T413 3.94136462156177 0.000743008492981012 0.00216450216450216 0.00308271012203491 0.00627572181209666 1 1 1 1.13617876733366 Sc:V_S 0.210010305996178 0.208580529583863 up 11234 M482T413 482.154421224388 482.152519270691 482.156262345546 412.577 409.215 414.778 14 14 8547 7944.8887859842 13610.935043335 13939.7235681152 5744.94337081909 4536.95430755615 5328.23466430664 15089.0937894737 16632.0743333334 24768.9278421052 15724.565 16213.1578947368 16186.5217391304 14771.93325 20886.6518518519 7602.84315490723 6692.57033885609 6969.98829029225 6384.73826980591 3363.90754150391 6883.96471913656 55211.0172413793 51875.914195122 35531.5464 13144.6473684211 25395.5407368421 35636.2607407408 [970][M+1]+ 55 2 55 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Doronine C10286
M482T43 0.161933809379918 0.000724836488373223 0.00216450216450216 0.00302949649660397 0.00627572181209666 1 1 1 1.37642000520089 Sc:V_S 0.137035645506627 0.100020666413043 down 11241 M482T43 482.264103095075 482.261339989646 482.265905375147 42.684 40.558 47.459 26 26 27011 47226.968 32257.3726190476 52439.3485714286 24948.1137058823 39727.3625 19685.563125 65005.6956 53326.38248 47198.0826666667 45838.2285714286 47068.02 44182.8588235294 47773.8830769231 39005.834125 74598.3178947368 78266.5 30908.7005714286 20404.4021428572 69971.1044705883 36247.0242857143 15459.1542857143 11614.584 11425.512 10485.76005 9119.13 10141.1538461538 [975][M+1]+ 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M482T473 0.330273375533917 0.000432518597232361 0.00216450216450216 0.00207640716523514 0.00627572181209666 1 1 1 1.01684707342631 Sc:V_S 0.276124588876857 0.0589606106311724 down 11239 M482T473 482.19719155685 482.195152684435 482.20949483468 473.209 464.786 485.407 21 20 3982 10648.548 3524.18969230769 14579.8947368421 8264.32576 10524.1456716418 14064.3741451613 10239.0764285714 5861.92716899671 5557.19700000002 7730.44250000002 7432.17111111111 5647.64650000001 4587.41594611274 9119.6362701416 6718.70947368422 6463.59144444446 9173.66399999999 14726.4821052631 4695.7428 6330.74117647056 5102.99907938639 5214.40560000001 4007.48697916667 6736.14776470588 3323.17052631579 4677.01145372893 137 1 55 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Proansamitocin C12177
M482T86 0.300302325713706 0.00235950741584065 0.00216450216450216 0.00732912250674729 0.00627572181209666 1 1 1 1.06380893157725 Sc:V_S 0.236701766440868 0.225236018516331 down 11242 M482T86 482.263977405425 482.259661157256 482.265287697392 85.743 73.845 91.774 21 20 1849 14926.0086 8570.7948 7651.606875 8181.66247913449 7359.72148572482 4390.70757142857 16708.3570120482 8674.23474358974 9095.04368809291 11322.739880597 8467.90948486328 10161.4415384615 10280.4083947368 9389.3104 16648.7924788732 24261.926402439 9490.30072340426 6199.05243243243 11468.1784347826 6546.53133333334 4825.67859459459 8270.25962474734 5284.617966872 2595.12194117647 6073.93864 3852.793 [976][M+1]+ 88 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M483T193 0.031305807097818 7.96048235424907e-05 0.00216450216450216 0.000627288143692401 0.00627572181209666 1 1 1 1.96440807571149 Sc:V_S 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 9.29929263438343 8.96374062590421e-05 0.00216450216450216 0.000677251464005454 0.00627572181209666 1 1 1 1.44086152693325 Sc:V_S 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 5.34597522366866 0.00125143753241129 0.00432900432900433 0.00452712340571062 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.24001433015557 Sc:V_S 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 3.48802487808306 0.00061052804246353 0.00432900432900433 0.002672105397634 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.11925180039542 Sc:V_S 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 3.07838740322494 0.000327832623450261 0.00216450216450216 0.00170244176409219 0.00627572181209666 1 1 1 1.02133395806293 Sc:V_S 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 - -
M483T348 5.44464084316747 4.91440929849099e-05 0.00216450216450216 0.000448442663539588 0.00627572181209666 1 1 1 1.24080716029402 Sc:V_S 0.390317059478466 0.12323125711741 up 11249 M483T348 483.015292653849 483.011848451059 483.019467632282 348.3075 346.398 362.825 14 14 4443 2888.78074645996 1053.40992875533 1909.13382393973 2161.99249558222 1662.13673182896 1533.48432849702 8324.94014814814 6017.92281818182 8974.43183333332 8998.74014285714 8436.38555353338 11442.97175 16555.8461538462 17006.124 933.900408063616 2611.75 900.657087053571 1253.03909434443 819.758959683505 1876.31746049361 8226.38235294117 8502.9032 15606.9257777778 11590.915 19029.9028571429 22209.5142857143 [M+2K-H]+ 406.094 72 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Lancerin C10075
M483T36 9.00435596933081 0.000194752128206149 0.00216450216450216 0.00117420552375369 0.00627572181209666 1 1 1 1.34828523088358 Sc:V_S 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 8.1008636713687 0.00124646853678214 0.00216450216450216 0.00451609571246458 0.00627572181209666 1 1 1 1.1449725449877 Sc:V_S 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 0.0884897117727058 5.8043361981716e-07 0.00216450216450216 2.4725210391994e-05 0.00627572181209666 1 1 1 1.55790697533345 Sc:V_S 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 0.240840321434668 0.000222229548330894 0.00216450216450216 0.00127825479438666 0.00627572181209666 1 1 1 1.15626290900269 Sc:V_S 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 12.9484401720595 9.28557755188493e-09 0.00216450216450216 2.14059873093159e-06 0.00627572181209666 1 1 1 1.6996212980509 Sc:V_S 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 5.34428450475615 0.000723961015411951 0.00216450216450216 0.00302949649660397 0.00627572181209666 1 1 1 1.29231264086044 Sc:V_S 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 4.69667263711651 0.000628708517977442 0.00216450216450216 0.00272656807298443 0.00627572181209666 1 1 1 1.17258050183816 Sc:V_S 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 0.17180437209971 1.9691721514398e-05 0.00216450216450216 0.000240660675514321 0.00627572181209666 1 1 1 1.31173584932253 Sc:V_S 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 0.247084125801047 0.000899456364710435 0.00216450216450216 0.00353675868892996 0.00627572181209666 1 1 1 1.17987207760232 Sc:V_S 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 8.29495280908465 0.00347425578412934 0.00432900432900433 0.00990946755313164 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.28000010134552 Sc:V_S 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 - -
M484T422 6.15746184186525 0.00592106840989828 0.00432900432900433 0.0150941026225443 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.12547635308895 Sc:V_S 0.825792055275533 1.02760851034555e-07 up 11281 M484T422 484.212350001053 484.207330620836 484.219200275278 422.034 418.397 438.414 14 14 5791 10121.2777310075 860.28000000001 9593.45795730065 8827.94285365513 7284.23097807786 3420.02637931034 6635.56814285713 37415.0239762931 36923.4031614106 5035.1544 4913.31130434784 31272.9613712856 32069.587375217 1836.43200000001 3707.27 5645.4183 9450.76382805319 6705.09706799737 3840.71611328125 6769.97256687709 10101.7219130435 10110.2388979592 8460.47434482758 6429.30625 19033.6864893617 5536.55882352943 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 6'-Oxokanamycin;Bitolterol C21251;C06853
M484T428 6.82452353857792 5.08256231626786e-07 0.00216450216450216 2.27589595051301e-05 0.00627572181209666 1 1 1 1.50722889057929 Sc:V_S 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 5.34863974852006 0.000148376592047727 0.00216450216450216 0.00096539213763427 0.00627572181209666 1 1 1 1.00636438999539 Sc:V_S 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 0.0372177774201914 0.000530671705760721 0.00216450216450216 0.00241825862194915 0.00627572181209666 1 1 1 1.72431298491502 Sc:V_S 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 5.2420799388214 0.00812452825300285 0.0151515151515152 0.0194621187185319 0.0307768423697933 0.916666666666667 0.693055555555556 1 1.00511436168553 Sc:V_S 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 11.7550242875951 0.00144161520137246 0.00216450216450216 0.00502939760312643 0.00627572181209666 1 1 1 1.54134020856357 Sc:V_S 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 204.206880903858 7.76231792966945e-06 0.00216450216450216 0.000124844831599348 0.00627572181209666 1 1 1 2.11033690717902 Sc:V_S 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 0.0737549800158913 5.01723648454962e-07 0.00216450216450216 2.26875574418653e-05 0.00627572181209666 1 1 1 1.60802781204963 Sc:V_S 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 4.13221767068352 0.00501413355786155 0.00216450216450216 0.0131999928884412 0.00627572181209666 1 1 1 1.15233314395082 Sc:V_S 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 34.5842073842373 7.45542852695898e-05 0.00216450216450216 0.000597501521414157 0.00627572181209666 1 1 1 1.8552200046843 Sc:V_S 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 9.57869708514473 0.000374143988040617 0.00216450216450216 0.00186311345505867 0.00627572181209666 1 1 1 1.46829309238273 Sc:V_S 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 0.220273738906644 2.60527749088781e-06 0.00216450216450216 6.26385428637383e-05 0.00627572181209666 1 1 1 1.18288218580182 Sc:V_S 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 - -
M486T303 5.13995549410732 0.00990571472267516 0.025974025974026 0.0227775255220989 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.16258453986694 Sc:V_S 0.262415086168771 0.228663286009854 up 11320 M486T303 486.165184693089 486.158501684787 486.168003108141 302.737 297.586 317.299 19 17 18808 9408.91132918648 6903.96365792411 11999.8489844913 3356.26363636363 8524.4397117978 8912.77988503196 13782.7302105263 15506.22425 17396.7886410256 9172.16426315788 10345.034 10141.4755555555 18385.1805405405 16465.50812 6133.84547008168 2374.8717 4932.04142857141 3917.43072509766 4076.82336730957 8858.20677323775 68831.2746666665 79866.7755000001 16565.4213333333 53290.9605454545 7081.38675000003 31193.4735294117 [988][M+1]+ 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pivampicillin C11750
M486T34 159.536078702715 3.25600067340031e-06 0.00216450216450216 7.25015149946353e-05 0.00627572181209666 1 1 1 2.10822742537111 Sc:V_S 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
M486T422 14.9711336647782 3.41900047671512e-05 0.00216450216450216 0.000349844983505132 0.00627572181209666 1 1 1 1.7296885286465 Sc:V_S 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
M487T317_2 7.18452039638846 0.000817881399576378 0.00216450216450216 0.00329987358092638 0.00627572181209666 1 1 1 1.39487287136198 Sc:V_S 0.389485150396337 0.148819456267234 up 11348 M487T317_2 487.186567646811 487.182859950303 487.196685153852 317.042 305.846 323.496 19 18 7916 6947.77499999999 9210.6777305603 14124.3817647059 6034.74867553711 7229.62329483032 9644.77241516113 24337.5011764706 38911.1503199999 56276.9205079365 23504.7519473684 26582.0683421053 31368.2422399999 35019.9105652174 16173.578 4231.0536 10403.3423538208 8195.36000000002 2468.06650000001 4833.50763735564 14722.3067871094 23489.4400000001 38457.978 94900.7916835442 39296.1662173064 86022.5792972972 19915.215 [M+H]+ 486.184 25 10 73 TRUE TRUE 1 score{0.9998}adduct{(2M+H)+}name{Cytidine}labid{L0013} 1 score{0.9723}adduct{(2M+H)+}name{Cytidine}labid{L0013} 1 1 Cytidine HMDB00089 Nucleosides, nucleotides, and analogues C00475 65-46-3 6175 0 - - 0 - -
M487T34 22.4408631520073 8.44805982424635e-05 0.00216450216450216 0.000650165051875811 0.00627572181209666 1 1 1 1.65892490230836 Sc:V_S 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 14.5802644124401 1.83661738670065e-05 0.00216450216450216 0.000229693477487412 0.00627572181209666 1 1 1 1.59224072168515 Sc:V_S 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
M487T407 0.209055443435117 2.57283515983484e-05 0.00216450216450216 0.0002888876079084 0.00627572181209666 1 1 1 1.15852567192843 Sc:V_S 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 6.59339546749828 0.000246087934312537 0.00216450216450216 0.00137381569027184 0.00627572181209666 1 1 1 1.30309594844293 Sc:V_S 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 9.37718020076423 2.22574784659308e-06 0.00216450216450216 5.57955595573451e-05 0.00627572181209666 1 1 1 1.52025942265125 Sc:V_S 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 - -
M488T253 2.92892168228365 0.0027341595068303 0.00432900432900433 0.00822977811618121 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.09839315032405 Sc:V_S 0.139115393250901 8.61301377770197e-09 up 11365 M488T253 488.180965595373 488.178591182026 488.183244145101 252.58 241.414 254.582 24 24 19289 11539.2935384615 16514.3029545455 10130.895 21273.5479830508 9013.82368421051 22614.2910714286 26797.9316190476 25420.1433333333 25198.0622000001 26440.3668787878 21883.552631579 21656.3465 30541.9106896552 18906.73695 7770.07411764706 7657.9968 18704.153368421 15697.4555238095 3870.472125 11115.9385 65462.0657894737 58599.0404999999 32984.9609375 47148.0397727272 37957.7930519798 21017.3092105263 [991][M+1]+ 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Ignavine C17485
M488T399 11.1033610805301 0.000181049013989426 0.00216450216450216 0.00111095681496538 0.00627572181209666 1 1 1 1.39740725303256 Sc:V_S 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 - -
M488T417 0.335378698529801 0.000223265767391377 0.00216450216450216 0.00128045640352216 0.00627572181209666 1 1 1 1.0339873346307 Sc:V_S 0.332948941558623 0.268943455991276 down 11370 M488T417 488.281423715492 488.279049742811 488.284627806004 416.698 407.709 424.483 35 26 5631 17290.24 21230.6015 8927.78923076928 23946.6562857143 11648.2323157895 9012.3913157895 16365.2985000001 22834.33984 12401.6792727273 31886.1211538461 31923.4423529412 26080.155 36300.2183061224 32523.513 26200.87272 41108.4456249999 42525.2502307692 20611.0026666666 19639.9170731707 31444.8901304348 16348.2785714286 13442.1713513514 11258.6705 9515.34293333332 26871.79 14980.1193333334 [M+3Na-2H]+ 421.32 [M+Na]+ 465.286 [M+H]+ 487.268 14 5 53 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M488T510 9.35070885730097 6.76299486329795e-06 0.00216450216450216 0.000114242141677865 0.00627572181209666 1 1 1 1.46833769486091 Sc:V_S 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 - -
M489T313 0.18726607969241 0.00516712756863539 0.00216450216450216 0.0135270360330542 0.00627572181209666 1 1 1 1.01265671430708 Sc:V_S 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 3.78100800376477 0.000661783918933526 0.00216450216450216 0.00283136591517521 0.00627572181209666 1 1 1 1.22346704486602 Sc:V_S 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
M489T360 0.216761563136932 0.00023352538713704 0.00216450216450216 0.00132045980208189 0.00627572181209666 1 1 1 1.25341954527523 Sc:V_S 0.230160640753281 7.64595683318266e-09 down 11385 M489T360 489.120487796817 489.117527583849 489.121782569234 360.2155 342.15 361.26 22 21 8715 5366.26172727274 20103.5233333333 21394.016 6455.064 9468.852 6677.66666666667 15122.4163636363 14086.9008 15015.115 18871.33215 19684.3652083334 17047.093 24821.0437011719 23527.0929375 18547.5705882353 14725.7942857143 22126.1775000001 31952.2710526317 12504.0536499023 44171.4719999999 10478.3294709858 5519.98473333331 7736.2438659668 5419.70863342285 13351.3137460318 13292.2296296296 [M+Na]+ 466.131 51 4 69 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Silandrin;S-(4-Azidophenacyl)glutathione C08600;C11315
M489T40 15.695765349559 2.16555298255765e-06 0.00216450216450216 5.46360652702366e-05 0.00627572181209666 1 1 1 1.7271519789664 Sc:V_S 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
M489T418 0.262844349904244 0.00391184540088269 0.00216450216450216 0.0108573102875774 0.00627572181209666 1 1 1 1.18871082960883 Sc:V_S 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 22.7337804824213 5.3002935367978e-05 0.00216450216450216 0.00046995136585318 0.00627572181209666 1 1 1 1.78154127640609 Sc:V_S 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 70.8403312735631 0.00019115264317593 0.00216450216450216 0.00116023831998937 0.00627572181209666 1 1 1 2.11638924782322 Sc:V_S 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 17.2463073931465 0.000102743883071149 0.00216450216450216 0.000745111680915067 0.00627572181209666 1 1 1 1.77026321265623 Sc:V_S 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 4.54163968017442 0.000133406650800467 0.00216450216450216 0.000898153733951652 0.00627572181209666 1 1 1 1.28613426762732 Sc:V_S 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 9.77304088424051 5.02010823189734e-08 0.00216450216450216 6.34638843896958e-06 0.00627572181209666 1 1 1 1.55880402784584 Sc:V_S 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 78.509909449245 0.000180853611274043 0.00216450216450216 0.00111044850581161 0.00627572181209666 1 1 1 2.18708962119965 Sc:V_S 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 39.2944255006966 9.88149976707936e-06 0.00216450216450216 0.000147995914345926 0.00627572181209666 1 1 1 1.93463518325054 Sc:V_S 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 14.6782704484321 1.10435023060918e-06 0.00216450216450216 3.50914747601951e-05 0.00627572181209666 1 1 1 1.61063935599649 Sc:V_S 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 - -
M491T314 8.17183679399067 9.24776369649271e-05 0.00216450216450216 0.000692081208018236 0.00627572181209666 1 1 1 1.3946152250527 Sc:V_S 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 63.7268972162148 1.69797912516197e-05 0.00216450216450216 0.000217173517757635 0.00627572181209666 1 1 1 2.07216924693144 Sc:V_S 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 - -
M491T323 0.225063967322878 0.00236212595523275 0.00432900432900433 0.00733531823974417 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.15139409083728 Sc:V_S 0.179022441390133 1.37348915290744e-06 down 11432 M491T323 491.115569133438 491.113111258247 491.12679820775 322.868 320.196 325.443 15 15 42370 125013.47625 19497.7048863002 13524.1175 17118.6315668279 23542.8970656622 49602.7695652175 24653.7538333333 32683.5413707386 33952.1176923077 34798.446375 35420.8526956521 32002.1903157895 37169.7206399999 44382.09776 59859.9012399999 26553.1928580148 39546.2365556197 61922.7512857143 17493.3991304348 131155.179166667 24700.2462272727 30968.1322777158 10443.234017112 38799.4716491699 9136.59198691628 15796.3186565897 [997][M+2]+ 93 6 244 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 S-(2,4-Dinitrophenyl)glutathione C11175
M491T432 5.62357624055769 0.00197940336012068 0.00216450216450216 0.00640568271536991 0.00627572181209666 1 1 1 1.30384928705319 Sc:V_S 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_1 6.8879920945434 0.00308684089929978 0.00216450216450216 0.00907072943090916 0.00627572181209666 1 1 1 1.49420951588956 Sc:V_S 0.521098460401883 0.0419449886985464 up 11426 M491T477_1 490.971190975692 490.963508347801 490.972523548063 477.3025 472.922 492.077 18 17 5956 14766.5172436523 19992.2411499023 8912.55009033203 2634.71 13087.5640767415 13869.7904736328 7495.82066666669 16320.7449090909 23821.1026666667 22147.3724166666 24607.2437837838 36158.1345714285 37413.353875 7407.26 8319.52005004883 6202.8676115891 615.373 1505.15809803921 3901.4708205003 11440.7717848558 45835.6343421053 42419.5119166666 16381.9354 19766.8891153846 12296.4454545454 17373.9138095238 [995][M+4]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M491T477_2 65.1748503971476 3.56935551721728e-06 0.00216450216450216 7.67183049651253e-05 0.00627572181209666 1 1 1 2.08829656065569 Sc:V_S 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 - -
M491T483 4.44508827400217 0.000532513440959108 0.00216450216450216 0.00242477169843386 0.00627572181209666 1 1 1 1.29738019215659 Sc:V_S 0.453707200402736 0.15758708481245 up 11427 M491T483 491.013759721544 491.008538989332 491.019908437074 482.589 473.232 492.077 25 24 4538 16337.28 24127.5052941177 9287.96631578947 14235.2613333333 15229.959 14386.6673076923 42091.5839473684 20170.8736842105 28324.3869310345 26480.3322692307 25228.7427586207 60228.4112346939 36022.6620714286 14301.7718275862 9661.21097142857 6780.89699999999 28535.6339302326 6140.84569999999 3392.82600000001 10320.2146956522 50073.7735048491 46124.0563639323 21273.0641923077 30648.3709354839 17894.9521428571 19228.95 [M+K]+ 452.047 [M+H]+ 490 131 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M491T517 0.0830744073463217 5.36471821599328e-05 0.00216450216450216 0.000474233023048368 0.00627572181209666 1 1 1 1.66045083259578 Sc:V_S 0.689256941923186 0.260331571925961 down 11434 M491T517 491.145413195674 491.135189161285 491.147636245526 516.893 498.377 533.926 31 22 6835 25164.5620000002 14957.3793636364 22801.2898333333 23609.7950400001 31332.5668181819 5262.76666666678 3561.53 13507.2413125 13520.359076923 26397.6222162162 14819.647 9592.10879999998 7105.08584210526 34917.0296216217 48529.6577380954 20127.1825862069 15899.4489999999 35919.8476190476 62109.9137142857 26156.1743600028 9023.53128571429 7217.92499999996 4844.29873996311 14487.170952381 5788.24477988795 7927.70826939174 [M+Na]+ 468.162 151 8 88 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M492T234 5.17769654736884 0.000757847367455839 0.00216450216450216 0.00312371295370986 0.00627572181209666 1 1 1 1.30239925256529 Sc:V_S 0.137675782069589 0.115741321976777 up 11466 M492T234 492.242687737885 492.239945334594 492.247108332046 234.0745 231.211 239.06 14 14 8403 5024.07497829861 4829.49481201172 6286.856620506 2977.78113636363 5319.0928822393 7591.96513061523 10138.148969697 13513.0273658537 9565.55757894736 11867.1987 10021.9954285714 9391.56111111109 8854.2947368421 10048.2156 2880.49158081055 3306.6909828186 6386.90677897135 4206.8279876709 1857.32961273193 1714.69222222222 42906.3536842105 44849.78 8472.6993560791 27236.9146428571 13170.9875386556 15053.7555666667 [M+NH4]+ 474.208 106 1 53 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sildenafil C07259
M492T33 28.5874990077728 3.6250586253018e-06 0.00216450216450216 7.73499351318935e-05 0.00627572181209666 1 1 1 1.60395899680234 Sc:V_S 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 0.27507588466838 0.00189528549852065 0.00216450216450216 0.0061845327799354 0.00627572181209666 1 1 1 1.0524883866497 Sc:V_S 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
M492T478 18.9079504231671 3.245182436739e-07 0.00216450216450216 1.82553157458088e-05 0.00627572181209666 1 1 1 1.82010875194287 Sc:V_S 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 - -
M492T517 0.0604601247753065 0.00013699212418767 0.00216450216450216 0.000912013818841693 0.00627572181209666 1 1 1 1.79535403242344 Sc:V_S 0.763722240131897 4.86480069313659e-08 down 11459 M492T517 492.146397065836 492.139939295981 492.148749661132 516.912 499.109 523.836 25 20 3076 13603.086 4709.293875 9564.51056640625 13115.752 11496.2494117648 19155.8091428572 4058.6880952381 10345.2361481481 10999.9755384615 5332.73333333332 7037.39185714288 8204.32845454542 4245.80625 25536.6937875 24614.2116363637 11766.38708 7309.0323333333 14693.194 30891.9475 12602.1219230769 2061.10522222222 3336.11316833496 2491.00026550293 2568.56462499999 2774.33422270275 4793.80001322428 151 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 indole-3-yl-acetyl-myo-inositol L-arabinoside;N10-formyl-2,4-diaminodideazafolate INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE;CPD0-1574 1 Indol-3-ylacetyl-myo-inositol C04611
M493T164 0.195231167417188 0.00865965424341169 0.025974025974026 0.0204651118327413 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.17132124369564 Sc:V_S 0.35744134409804 0.213151329915099 down 11480 M493T164 493.166545895191 493.162374095212 493.168811591617 163.684 150.973 173.2 17 15 6835 15201.7966818182 16060.6446 31191.7692623654 25341.27955 44554.225375 24077.474472849 13704.6983030303 44826.9376176471 39263.7662944178 42947.5570740741 42332.0622991746 29638.2281481481 25029.6876818182 52783.5880434782 35118.969 36605.0074666667 18076.2526315789 53305.7908333333 4210.9669032258 34953.1373333333 10700.4327953708 10618.0876954975 12195.8167457581 12198.6860571469 10403.1923593794 11692.3415671455 [M+K]+ 454.211 33 8 48 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 beta-Funaltrexamine C18127
M493T296 14.7730579891537 0.0202536899773161 0.0411255411255411 0.0406293607690128 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.22058153054862 Sc:V_S 0.43631062774813 0.120789755210292 up 11475 M493T296 493.130242041605 493.128205075865 493.131592559514 295.921 292.222 299.085 17 17 162718 25273.1572723389 9281.99790615506 14585.21505 10304.1205882353 8567.87037037037 11601.3378103156 17185.285 126750.001388889 134169.383052631 154529.088 140506.770588236 136443.088647059 116244.343333334 217670.270892308 9522.82107204861 9979.73091973199 6977.21506076389 7927.72288004557 2823.58581542969 18305.5778706869 137156.295222222 284308.719 11570.4196190476 721657.041578947 24967.3542857143 195738.16 [M+2Na-H]+ 448.158 53 12 265 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M493T321_2 16.4948824946458 8.5328197114851e-06 0.00216450216450216 0.00013358237196795 0.00627572181209666 1 1 1 1.79030829131177 Sc:V_S 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 6.87462230692294 0.00110313529343341 0.00432900432900433 0.00413043364487154 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.11536260253415 Sc:V_S 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 0.193651970096612 8.52183019506863e-07 0.00216450216450216 3.05582565791079e-05 0.00627572181209666 1 1 1 1.33786729789258 Sc:V_S 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 4.45140581160486 0.00168408486076847 0.00216450216450216 0.00566915378227383 0.00627572181209666 1 1 1 1.33331104074743 Sc:V_S 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
M493T478 10.8974645564382 3.38441917755077e-05 0.00216450216450216 0.00034789870169714 0.00627572181209666 1 1 1 1.59242809467382 Sc:V_S 0.619027726619362 1.32206817314474e-07 up 11469 M493T478 492.996365249005 492.993916253429 492.998521340644 478.081 475.312 482.57 13 13 2712 4078.18655160757 3073.95267333984 2299.17677612305 3834.56132676866 4379.93166292631 5976.87677706205 6313.09529166667 7198.69780589916 9279.24480000001 10766.4653571428 8098.84643333333 21474.8774545454 19930.5294324324 2744.10947368421 3309.07789377066 1684.89820207868 2496.98674647013 2367.9575383113 1574.49475775825 4088.31194277163 15617.6360476191 18357.0877777778 6444.469 10149.6137307692 4058.06736842104 13820.6691891892 [M+CH3CN+H]+ 450.964 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M493T516 0.148920898968557 0.000366066425567535 0.00216450216450216 0.00183802190482093 0.00627572181209666 1 1 1 1.36043914863008 Sc:V_S 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 - -
M494T320 4.99467105985326 0.000389251102277424 0.00216450216450216 0.00191642596711712 0.00627572181209666 1 1 1 1.37082024343028 Sc:V_S 0.130474758756462 0.116048046143668 up 11497 M494T320 494.168446329947 494.164532111214 494.171570900911 319.6845 298.058 322.787 18 17 23272 8545.44593877378 12231.2391636061 14538.9033061224 6983.04658126831 6273.22803427956 7375.06422490659 18752.7418 21565.357 23466.2153043478 18204.77 23742.8815714286 19535.8592 16726.7005263158 18363.584 8763.75159487517 9504.74735329368 6955.28191666668 5654.21964055842 3208.72283935547 1937.3076 51470.724 45693.9942105262 19454.4109285714 41820.8999999999 33907.7551764706 52587.6821052632 [M+H]+ 493.167 25 2 17 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 1 Aspoxicillin C13269
M494T35 6.77998250467557 7.32244030389121e-05 0.00216450216450216 0.000589253461005126 0.00627572181209666 1 1 1 1.34528641135942 Sc:V_S 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
M494T387 0.288781288997381 4.26779019626078e-06 0.00216450216450216 8.53340294854387e-05 0.00627572181209666 1 1 1 1.12799892478139 Sc:V_S 0.301048221425945 0.240783397687051 down 11490 M494T387 494.129094856009 494.126354897178 494.13384571649 386.851 384.941 390.037 15 15 3417 2818.07727272728 2769.5 3629.50082600911 3451.35432942708 4676.52217320033 6290.51142857144 4250.1424 8048.86656 4735.70294117647 4016.31137499998 4698.88589041574 3908.12400000003 3562.88000000001 3667.29033333334 10746.2529032258 7809.21900000001 9669.85000000004 10182.0625 10432.267 14922.0529411765 5327.03995689979 5205.41026423528 3017.54244290865 4636.63165283203 3029.9453125 2605.57368687221 73 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 5a,11a-Dehydrochlortetracycline C18298
M494T39 4.86450889562206 5.32946094844622e-05 0.00216450216450216 0.000472181404452768 0.00627572181209666 1 1 1 1.2980604193492 Sc:V_S 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 19.4344883072894 0.00420291421766949 0.00216450216450216 0.011528389072704 0.00627572181209666 1 1 1 1.39977098041912 Sc:V_S 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 0.092126278081475 0.000288112814571197 0.00216450216450216 0.00154602572383093 0.00627572181209666 1 1 1 1.74552257692102 Sc:V_S 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 - -
M495T276 0.187566310467141 0.00807127990108818 0.0151515151515152 0.0193859117052286 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.10242976724187 Sc:V_S 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
M495T36 5.81812732680227 0.00107853235787707 0.00216450216450216 0.00405380592441198 0.00627572181209666 1 1 1 1.1281916452285 Sc:V_S 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
M495T368 3.42922367520288 1.13175042000397e-05 0.00216450216450216 0.000163093239867062 0.00627572181209666 1 1 1 1.18658907055735 Sc:V_S 0.0496515496137216 0.0460357521500532 up 11509 M495T368 495.109693884809 495.107379206708 495.116592157667 367.573 352.736 372.174 27 26 43118 100041.796826087 57463.5438333334 54971.1142105264 34979.3441 42132.0386363637 58047.3484761905 95933.8610999998 90125.7840000003 97932.8507894738 93164.2526315791 91452.5778947367 101404.188 90685.4084499998 95610.7312105267 33096.5952 18019.8810000001 30139.3752380951 32747.0714285713 19467.43 40447.8081428571 103795.061631579 132915.432631579 109265.462 196721.695421052 155478.008052631 143995.882105263 [1004][M]+ [M+K]+ 456.141 3 16 55 TRUE FALSE 0 0 1 0 - - - - - - 1 patulitrin CPD-14909 3 Compound;Clofazimine;Steganacin C06491;C06915;C10886
M495T396 9.30276762169775 0.00142838165516504 0.00216450216450216 0.00499360187920768 0.00627572181209666 1 1 1 1.35581166517991 Sc:V_S 0.103815083130546 0.0794667744897846 up 11518 M495T396 495.188508490454 495.178000834391 495.189304573978 395.901 384.395 408.54 18 16 18796 6083.54598999023 6469.45809326172 7603.83818708147 3636.78233333333 5206.87255859375 8023.52285714286 35120.4084090909 34210.8162499999 36484.6750526315 32840.64 40439.6391 37385.8546 35140.5269999999 42264.0166666666 4244.77507019043 4929.64856599507 5186.84017181396 1813.24 2776.72540144487 4262.19546203613 113426.208571429 83002.5088000001 12354.3174099392 59651.8649999998 13917.8306428571 44571.8052 [1003][M+1]+ 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Harpagoside;Vindoline C09783;C01626
M495T44 3.66405970131987 0.00960525486011308 0.0151515151515152 0.0222695684066948 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.01951611026685 Sc:V_S 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
M495T476 3.28700478511942 0.000314215988136605 0.00216450216450216 0.00165586614635682 0.00627572181209666 1 1 1 1.0269845469502 Sc:V_S 0.12584023403963 0.0762173782827483 up 11511 M495T476 495.130892176506 495.128573754568 495.133991514545 476.059 468.816 478.081 19 19 3809 6200.29589999999 6251.11633333331 8292.98947169812 4477.87783813477 3287.04854329427 6862.80071700247 15079.9710526316 18417.7413 14205.8625714286 14572.9375 13793.8357894737 17714.5714285714 16165.1747368421 12112.26875 4782.02605 3333.39998002486 5003.38799689798 4286.65745000001 1767.20118713379 3615.66488342285 10618.6725217392 14152.0826363636 7640.89973333334 20806.8771428571 16949.7219047619 15672.1036842105 [M+Na]+ 472.141 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M496T227 10.2169678726763 0.0187283482460027 0.0151515151515152 0.0381582793536607 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.18262528445227 Sc:V_S 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 - -
M496T368 2.66349765102226 2.61390565426933e-05 0.00216450216450216 0.000290195361447068 0.00627572181209666 1 1 1 1.0485144645921 Sc:V_S 0.132252737991228 0.0686136394883364 up 11527 M496T368 496.11306014053 496.109287383504 496.118273449315 367.8475 366.206 376.758 24 23 9227 28888.5073333334 14891.652631579 15980.112 12844.6511818182 13688.7186472039 14352.2963809524 25347.72535 21763.0287368421 24157.0104736842 22078.1915789474 21878.4 31149.2402394366 27065.6681818182 24241.783 13459.5984166666 8759.73597142857 6998.0625 11466.637 6486.88882446289 10946.6180612664 29143.7739130435 33753.6999591837 25640.862 42903.5684999999 34704.2095238095 33792.6652631578 [1004][M+1]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 CMP-N-trimethyl-2-aminoethylphosphonate C05674
M496T39 7.25548599669552 0.0011586057211343 0.00216450216450216 0.00427549512347016 0.00627572181209666 1 1 1 1.29454404519564 Sc:V_S 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
M496T408 9.62367393765332 1.46630872875912e-05 0.00216450216450216 0.00019435616374319 0.00627572181209666 1 1 1 1.6066396837075 Sc:V_S 0.345550635774172 0.189829581657444 up 11529 M496T408 496.141733569664 496.139943875351 496.143765878009 408.419 400.539 413.998 27 22 12986 8727.49458823532 9426.48666666669 11540.48 6809.44887695312 4483.18181818182 6001.71939999999 13115.3389411765 11359.775625 9635.33120000002 12210.4121764705 20998.0326857143 22020.2885666667 24263.5021621622 18088.96 2561.39769230769 2560.3282759817 4188.79999999997 4195.70776367188 2867.47314453125 4502.96483333333 28518.49 62636.2199999999 19242.3 68959.1111111111 34353.1066499999 46942.1107142857 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 isorhamnetin 3-O-glucoside CPD-14969 1 Proteacin C08339
M497T164 16.863627642541 0.000422397026500703 0.00216450216450216 0.00204199088839176 0.00627572181209666 1 1 1 1.56843751569138 Sc:V_S 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 - -
M497T262 11.8643496226171 2.84545004337088e-05 0.00216450216450216 0.000307481214705069 0.00627572181209666 1 1 1 1.52257541439257 Sc:V_S 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 0.088751985850015 0.000676447033094068 0.00216450216450216 0.00287838862399094 0.00627572181209666 1 1 1 1.5526079685272 Sc:V_S 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 217.931300550588 6.85137038166832e-11 0.00216450216450216 2.01378903943186e-07 0.00627572181209666 1 1 1 2.34948249495331 Sc:V_S 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 0.168518772088512 0.00140882230057768 0.00216450216450216 0.00494433545907219 0.00627572181209666 1 1 1 1.13466973002511 Sc:V_S 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 4.89589781634521 0.00369749964975112 0.00865800865800866 0.0103905781572893 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.09780195583613 Sc:V_S 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 0.06650168369323 2.125332480465e-06 0.00216450216450216 5.43968421621563e-05 0.00627572181209666 1 1 1 1.59244613494772 Sc:V_S 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 - -
M497T478_1 4.84149509327044 0.000507172174327251 0.00432900432900433 0.00233772212003656 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.04808449638317 Sc:V_S 0.434479740430914 1.19169592077496e-08 up 11541 M497T478_1 496.961144141511 496.958364043474 496.962838651787 478.046 471.637 498.722 23 21 4784 4497.7353182706 4072.94185846502 2474.26480379972 4368.82507407407 3229.17676190476 7919.93202941177 38181.0373191489 29048.8632000001 29873.1093333333 25112.6032 20028.8778947369 26062.3934999999 44870.8465116279 4744.96333333335 2425.30933333332 1968.82598080842 3508.4228515625 3075.71307692307 1317.33300000001 850.086000000002 6043.627 9863.2930666667 7721.54166666667 4590.36633333333 4110.33333333333 5573.0328 [1009][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M497T478_2 6.20296403656421 0.00114078228597285 0.00216450216450216 0.00423097076851191 0.00627572181209666 1 1 1 1.19778168018791 Sc:V_S 0.406977682558553 3.3480843486173e-09 up 11567 M497T478_2 497.462195249766 497.459584408229 497.467619528359 477.913 471.007 494.258 16 14 4784 1119.70214538574 243.361392372533 456.024792480469 2188.67707170759 1627.39079204359 2605.624 28402.2723809524 21900.5730454546 19075.2615 17150.7992727273 14233.8457894737 22010.7857142857 24276.6276 2703.33376203265 2766.49682142857 336.795247395833 375.986263877467 1239.67920939128 923.529009137835 1946.87232462565 5264.70100097656 5947.91960000002 5052.79065000002 2646.15000000001 2914.96710526316 1679.64883783784 [1009][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M497T492 145.21893765538 0.0032438528038183 0.00216450216450216 0.00944199130172048 0.00627572181209666 1 1 1 1.78676584281472 Sc:V_S 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 - -
M498T262 5.10811118155082 0.000298340384276544 0.00216450216450216 0.00158930126775683 0.00627572181209666 1 1 1 1.20486302892821 Sc:V_S 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 97.092135851499 4.21635587308413e-05 0.00216450216450216 0.000406325377047952 0.00627572181209666 1 1 1 2.2629342321757 Sc:V_S 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
M498T313 0.195355771694692 0.000139829832204898 0.00216450216450216 0.000926237183626963 0.00627572181209666 1 1 1 1.2016244030979 Sc:V_S 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 0.173689061788053 0.000620917975702323 0.00216450216450216 0.00270374577174512 0.00627572181209666 1 1 1 1.29150144855142 Sc:V_S 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 - -
M498T476 9.70156431259512 7.14313591003688e-05 0.00216450216450216 0.000579584878497609 0.00627572181209666 1 1 1 1.41100436190594 Sc:V_S 0.425898242956017 1.00372006940196e-08 up 11569 M498T476 497.960727853042 497.954540749735 497.964041192292 476.249 471.637 487.465 21 19 3944 2612.6383392334 1678.34471638997 1177.24149169922 4236.11695 2938.56827424702 3001.79333333334 32434.0695609756 25327.0339473684 23170.1293043478 20518.461 15101.0733913043 33131.6530384615 36800.5004042553 5637.94530882353 743.538166666669 899.982965642756 368.549999999998 2675.89486956521 885.388499999998 2010.54510498047 9772.94130859375 9241.49557894737 8717.06380000002 6347.85542857143 5268.04736842104 1574.69142857144 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M498T482 3.08508472701963 0.000426847035854208 0.00216450216450216 0.00205673795104013 0.00627572181209666 1 1 1 1.0209453596625 Sc:V_S 0.367118775889122 0.285510408994223 up 11571 M498T482 498.002715509244 498.000443833448 498.006923520587 481.8245 474.436 501 20 18 1618 4068.75355288857 1538.20613098145 1513.55265727796 2625.84771428571 4294.25391588713 5640.90691817434 5164.30853846152 5324.99692592593 7442.46418 9706.8579402985 5415.01485714286 5205.45374999998 6299.71428571429 2232.31428571428 1973.972 730.518750000002 1350.9333919949 1191.9172 1244.6554187593 761.943333333334 6660.26999999998 3711.02189473683 3898.62963867188 3246.37439999999 1964.6 3953.833875 131 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate C11039
M498T494 0.231082777167039 1.28518140936322e-05 0.00216450216450216 0.000178779141465825 0.00627572181209666 1 1 1 1.00384829514576 Sc:V_S 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 - -
M499T195 2.83619623606394 0.000339833257435556 0.00216450216450216 0.00174168247936784 0.00627572181209666 1 1 1 1.04040934834671 Sc:V_S 0.213637007193549 0.133429018769025 up 11610 M499T195 499.214473858637 499.2123316101 499.223595301371 195.078 189.061 211.483 13 13 4196 6156.90523255814 7173.28221130371 11181.4879229146 6710.87453515189 8180.70629119873 10976.3419625419 13853.7315 18108.045037037 16716.2468 15695.32125 16757.7281463623 19676.4911111111 26117.0379038462 15726.2098874693 10400.2814679827 7742.51616210937 3947.6736923077 4176.68964705882 5070.42683997521 9858.34313964844 36527.9041818182 26278.643076923 14875.7166666667 27504.8559333333 29500.3588302612 26143.2730990323 76 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 (E)-1-(glutathione-S-yl)-7-(methylthio)-heptylhydroximate CPD-12399 3 Iridodial;8-Epiiridodial;Loperamide C11657;C11658;C07080
M499T205 21.9891440770454 6.9922607437329e-06 0.00216450216450216 0.000116113007858853 0.00627572181209666 1 1 1 1.69239829639193 Sc:V_S 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
M499T346_1 155.841460275328 6.17333425055174e-08 0.00216450216450216 6.99928542508545e-06 0.00627572181209666 1 1 1 2.30823188913678 Sc:V_S 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
M499T346_2 6.12262050881523 0.0217162799201467 0.0649350649350649 0.0430626248981556 0.102861972304171 0.833333333333333 0.5 1 1.10588675529989 Sc:V_S 0.138963171859038 6.50026666844711e-09 up 11602 M499T346_2 499.156129009856 499.153368776653 499.158168655308 346.42 341.326 362.666 23 20 22462 6740.559351304 3646.17272727274 4490.78181818182 5502.53911994485 4888.39395680147 5332.13577270508 30389.4785500001 26639.389125 25348.4294736843 27672.1238095238 26116.4181 19591.9581052631 22237.7168 20076.7560000001 3780.19188235294 4973.44595157399 3690.719 4740.775 2336.38476190477 5379.62994444443 46963.9972222222 79055.2515789474 31410.4164705881 2856.43012013155 29426.8274999999 40591.3191111111 [1023][M]+ [M+H]+ 498.149 4 9 56 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Calcium C12276
M499T386 23.439174263737 0.000337252995505993 0.00216450216450216 0.00173585009255575 0.00627572181209666 1 1 1 1.62089989971394 Sc:V_S 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
M499T414 35.6664919135034 0.000277737967790657 0.00216450216450216 0.00150477663009896 0.00627572181209666 1 1 1 1.87470500074116 Sc:V_S 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
M499T428 10.0605063235332 7.93962447335825e-05 0.00216450216450216 0.000626575179278291 0.00627572181209666 1 1 1 1.47491682067701 Sc:V_S 0.0761359211073621 0.0283377884315686 up 11604 M499T428 499.161413990932 499.15247519875 499.162862479035 427.598 424.162 428.508 15 15 70328 65748.4800000002 34312.0634014423 22755.8500671387 19165.401954064 10026.5751694899 13730.0144183819 155488.306285714 151087.460428571 147361.027904761 136576.433333333 124350.75 125019.945 132571.233333333 143715.997071428 7662.59010197566 21325.4351304348 7238.64940795898 13057.2030498798 5532.263785226 10810.450587346 290482.053794861 245412.531 79456.1011578948 222170.9625 49178.4016842107 154906.0722 [M+Na]+ 476.172 108 3 258 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Calcium C12276
M499T448 14.8844216339009 2.01249269813988e-05 0.00216450216450216 0.000244178293622607 0.00627572181209666 1 1 1 1.6577356673785 Sc:V_S 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 0.181160501029758 0.000633939204268608 0.00216450216450216 0.00274520192434108 0.00627572181209666 1 1 1 1.21955058662284 Sc:V_S 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
M500T312 0.170062330106738 0.0137221709666626 0.0411255411255411 0.0295370860591454 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.14614979895757 Sc:V_S 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 - -
M500T346 14.565600793464 1.98544972354176e-06 0.00216450216450216 5.21047598207153e-05 0.00627572181209666 1 1 1 1.7085846878801 Sc:V_S 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 - -
M500T41_1 7.80931760265509 5.61031245631718e-05 0.00216450216450216 0.000488958069302602 0.00627572181209666 1 1 1 1.49970995460903 Sc:V_S 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 12.9167051879572 0.0014699113377669 0.00216450216450216 0.00509635729817912 0.00627572181209666 1 1 1 1.56042401538755 Sc:V_S 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 11.8379953571189 4.97755380189221e-06 0.00216450216450216 9.48478120726851e-05 0.00627572181209666 1 1 1 1.66494349298889 Sc:V_S 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
M501T158 5.80714933570785 0.0130542657057207 0.025974025974026 0.0284062561358798 0.0482808890714029 0.888888888888889 0.652083333333334 1 1.18897078277783 Sc:V_S 0.22686232834905 0.177645177315346 up 11652 M501T158 501.099052107099 501.096026499528 501.100356396029 158.341 119.267 165.482 35 26 35037 89078.3037142856 332413.435909091 472430.060869565 41401.3902439024 104897.70525 156601.929864407 251095.217647059 242920.887223881 192873.157463415 157125.780137931 246198.458526316 163335.8504 205570.76875 122543.2525 42486.9134210526 9490.56029629631 50268.0265555555 14343.2642222222 4410.51254166667 88937.9066666667 341903.276108108 338025.506311111 69948.2679047619 554151.060638298 33687.3985714286 136139.083803922 [1029][M]+ [M+Na]+ 478.109 125 16 139 TRUE FALSE 0 0 1 0 - - - - - - 1 isorhamnetin 3-O-glucoside CPD-14969 3 Chlortetracycline;Methacycline;Penoxsulam C06571;C08029;C18481
M501T162 4.71179354514642 0.00142201828877465 0.00216450216450216 0.00497875789789267 0.00627572181209666 1 1 1 1.15339269660682 Sc:V_S 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 - -
M501T227 4.01778103391082 0.00307076613145204 0.00432900432900433 0.0090332666950541 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.11664374272194 Sc:V_S 0.298159804855702 0.17176374956953 up 11668 M501T227 501.229098351473 501.227257070746 501.234086149036 226.804 209.674 245.934 19 18 31086 12304.7829227448 3509.91789473685 12027.6546203613 10219.3612093023 9237.41461538461 14760.5905898245 71984.5708235294 54059.16564 40397.115 37623.6928571429 31207.9847619048 38814.6295238096 29704.2489333333 43299.0162 5454.29544067383 5809.99487063759 20473.3306986491 5612.56323728814 1774.355859375 7564.79910714285 44759.2260499999 38868.7598918919 17616.9792857143 113841.183333333 35169.0406971807 42736.6590952381 [M+Na]+ 478.239 11 7 39 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M501T238 3.06341858427154 0.00203379696492659 0.00432900432900433 0.0065403038612259 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.08575058379802 Sc:V_S 0.189854425747599 0.19215330523964 up 11662 M501T238 501.192810658139 501.18830173575 501.194019792153 238.4075 226.154 252.054 18 16 7208 11303.9668289711 6265.05100000001 12797.7033186288 17269.18055 12175.5231738281 15584.7512413793 24068.3323636363 31099.0273774246 16445.0624 24334.7504 31972.1364 24905.4904 24066.90272 27000.5445048014 9403.08483095522 9234.53152348445 29800.1548 7138.9472932082 4587.86623793382 10315.8410833951 47720.7162068965 58340.5344827587 22245.66 44939.0513478261 78894.4980645162 54507.4565357143 39 4 76 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 5 Triamcinolone;Rhodamine;Rhodamine;Kanokoside;Hydrocortisone C08184;C11177;C19517;C17429;C12888
M501T257 3.88916058759039 0.00613334321915727 0.0151515151515152 0.0155293896720342 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.0559189776677 Sc:V_S 0.225670200438426 0.208270368292504 up 11669 M501T257 501.249911683817 501.241213593846 501.252147279805 257.047 246.508 260.391 21 13 18454 6037.42369418674 6965.34833780924 6312.2293880687 7859.59773084852 7981.46253698012 9214.21490747788 16638.2276666667 15527.0528947368 14585.9429411765 24284.40135 12310.2583333333 20870.999882353 21184.9162352941 19121.197368421 8802.00990125868 3756.84923076922 10100.298116684 7025.35987315458 7156.94503245634 6698.05052015517 39136.682 37835.4600000001 25799.5724744295 93381.4463529414 10415.3576 48702.47295 [M+K]+ 462.278 [M+H]+ 500.234 63 1 42 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M501T33_1 14.3543090031079 0.0109683161420531 0.0151515151515152 0.0247228705678907 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.2581624456782 Sc:V_S 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 7.66187682934004 0.00112470543278506 0.00216450216450216 0.00418509230319428 0.00627572181209666 1 1 1 1.46739172318077 Sc:V_S 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 24.2708371066176 0.000984374109820486 0.00432900432900433 0.00379079148678659 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.5359000314794 Sc:V_S 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
M501T385 4.87333962627775 0.00385120351979594 0.00865800865800866 0.0107117576962954 0.0193705438234458 0.944444444444444 0.75 1 1.11544568211643 Sc:V_S 0.152747257075966 0.147197220990971 up 11655 M501T385 501.141612430945 501.135308890029 501.145282387381 385.007 375.506 397.313 20 19 22607 12127.8371017456 1942.0224375 9834.20548872514 10262.3237246559 9164.02370198568 10931.9765363421 26467.8678947368 28610.0305555556 37945.5036190476 26243.6338888888 24890.76 26958.7680000001 25608.6911111112 26499.0485294117 9205.43200000001 4215.77999999998 3723.72214285715 3869.05133333334 5963.59038461538 14159.6673758371 52408.1190500001 55138.2063157894 12352.9975982666 102345.159631579 15384.9525666667 40765.66575 [1030][M]+ [M+K]+ 462.183 57 4 183 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 (+)-Plicamine C12254
M501T407 0.0206106948642263 4.73805996106108e-07 0.00216450216450216 2.20179331866384e-05 0.00627572181209666 1 1 1 2.11003603003117 Sc:V_S 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 12.4967382970181 0.0024884069993485 0.00216450216450216 0.00765668701683862 0.00627572181209666 1 1 1 1.47789142659193 Sc:V_S 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
M501T446 3.20793605629187 0.00412368191581285 0.00216450216450216 0.0113400016275909 0.00627572181209666 1 1 1 1.0205601865341 Sc:V_S 0.250916760067703 0.239499498033481 up 11660 M501T446 501.165130247156 501.157448868735 501.16627007816 446.381 443.677 450.358 16 16 3417 5598.61795898438 5443.91427272727 5571.98211111112 6675.92303466797 4040.9949798584 3872.82767995199 13520.058475 6219.35588235294 9112.89594650269 9601.77878787877 8910.94217391304 11791.1812105263 6808.92229411768 8294.72177777776 4468.5226267939 3950.08971058239 2588.33280000001 2958.31020189368 3049.91292953491 4694.13090183424 20263.6695238095 15266.84 5936.7494117647 32554.7698285714 9421.76454545457 11985.52005 [1026][M+1]+ 28 1 40 TRUE TRUE 0 0 1 0 - - - - - - 2 4-methylumbelliferyl-β-D-cellobioside;N-acetyl-β-D-glucosamine(anhydrous)-N-acetylmuramate CPD-13212;CPD0-1081 4 Isonocardicin;Nocardicin;Nocardicin;(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine C00927;C01941;C17350;C01316
M502T35 17.1446096576622 0.000131465415428531 0.00216450216450216 0.00088829821218002 0.00627572181209666 1 1 1 1.5058070801045 Sc:V_S 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 - -
M502T461 14.7360037790737 0.000141941134225959 0.00216450216450216 0.00093542708245213 0.00627572181209666 1 1 1 1.48234421086394 Sc:V_S 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 3.46747191975198 3.66964291788271e-06 0.00216450216450216 7.80180683282947e-05 0.00627572181209666 1 1 1 1.07427769234073 Sc:V_S 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 3.78408504062032 0.000187366905057899 0.00216450216450216 0.00114197651776346 0.00627572181209666 1 1 1 1.18741071044462 Sc:V_S 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 15.4364700946388 1.58215193355018e-06 0.00216450216450216 4.46075786157061e-05 0.00627572181209666 1 1 1 1.77958195483464 Sc:V_S 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 6.20155433062139 0.00724902993703282 0.0151515151515152 0.0177592925546353 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.16397943337199 Sc:V_S 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 0.10875907246736 3.61120097149913e-05 0.00216450216450216 0.00036287940018731 0.00627572181209666 1 1 1 1.66720844182701 Sc:V_S 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 - -
M503T509 5.59945742641724 2.77838548539266e-05 0.00216450216450216 0.000301899058703895 0.00627572181209666 1 1 1 1.12087672744945 Sc:V_S 0.605709977191455 1.45016691230148e-08 up 11695 M503T509 502.922014740861 502.91943822937 502.924748533064 508.764 504.335 515.034 17 17 6493 318.516139984131 1238.90784127372 674.998180571057 765.532800000016 424.072243245443 930.306750488281 34837.1820000001 16083.7535625 11968.2706250001 12411.8103999999 9158.42399999998 13621.5696842105 23172.604235294 2972.07288888889 1711.073375 1855.2582433364 1518.92 1881.6285 589.368629455566 1881.96149345066 14931.554 8374.01206896553 4219.55555555556 4402.10333333333 2535.13895012351 4000.85066666666 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M505T161 0.0820746913810722 0.00173848654905275 0.0151515151515152 0.00580829393498529 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.57949762922743 Sc:V_S 0.107471985920543 0.0762065888048589 down 11762 M505T161 505.224284932794 505.2200943658 505.232165582266 161.217 151.192 166.557 21 21 37017 41630.409725 19895.3927741936 40656.5973333333 14604.068157196 62266.3131313131 8153.81466666667 91908.9671081081 78847.047375 69586.7345172415 79870.3436086957 69253.5392500001 73965.8482758621 72315.6436896552 59804.5070999999 209887.5225 171742.1671875 124179.549941176 245392.654761905 15454.2292363636 412194.019790697 26059.379851423 29552.6494911595 3664.80866666666 30338.5637019231 4773.66329411764 33350.963168335 [1035][M+2]+ 33 12 62 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Androsterone;Etiocholan-3alpha-ol-17-one C11135;C11136
M505T255 0.0140072620331643 0.0105441892312965 0.00432900432900433 0.0239879204547145 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.62007195099284 Sc:V_S 0.622170625200982 9.04287587386447e-08 down 11740 M505T255 504.707718982791 504.705428900185 504.710494506896 255.348 247.834 260.144 22 21 22903 7187.64571428569 2372.96276470588 17299.2333333334 14600.4757222222 11748.5959655172 2600.8656 13920.9456666667 19535.5073243243 16161.825 49830.0966486486 56989.1982222222 10948.1002631579 57102.7166065574 31986.4923529412 68744.4822580646 505413.902933333 2984.28218236463 16642.5959411765 38394.0477272728 2148.08105263158 4750.67831611633 1416.14 11370.2965860367 7270.23003387451 2756.35586270419 5004.55647058823 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 2,2',4,5'-Tetrabromodiphenyl;2,2',4,4'-Tetrabromodiphenyl C18204;C18205
M505T256 6.11602601947138 0.000847306866410159 0.00216450216450216 0.00337916785223346 0.00627572181209666 1 1 1 1.3586272583908 Sc:V_S 0.306358252461006 0.196502951575493 up 11761 M505T256 505.22401564952 505.222597882711 505.22642342614 255.804 248.414 262.695 16 14 24539 27573.0250806808 25937.709 87330.3731481482 38612.3948384603 33200.4720879916 40404.6843828474 39417.5502222222 65881.4476382348 36004.6548750001 48064.8779999999 63176.0494791667 88275.4828307693 63466.2501137026 46402.4400000001 23790.7108052572 15562.2366071428 19973.4021052632 18364.1462402344 11658.304588581 18894.6348561933 80412.2045918126 55093.2484186046 55081.0281428571 160658.686363637 192523.290142857 121297.504045455 52 10 91 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Androsterone;Etiocholan-3alpha-ol-17-one C11135;C11136
M505T259 4.28911225211241 0.0238796481647718 0.0649350649350649 0.0466057475885164 0.102861972304171 0.833333333333333 0.555555555555556 1 1.04926980078159 Sc:V_S 0.64724070429991 7.71792279697534e-08 up 11757 M505T259 505.188010020155 505.185015859696 505.195610146183 258.813 254.423 261.787 13 13 22414 18637.6343994141 6985.93999999999 26405.9896378951 27913.5219819442 21413.6997236772 9410.9357142857 25709.4286567164 15576.3208421053 18367.0115409836 9257.22964516129 10729.7244444445 49827.3858337402 18649.0663225807 45327.5616189708 18394.4734404191 5088.216 24813.7801978371 2537.26125 8874.41177645597 13721.8276174794 40522.4228888888 11436.9875 64559.1738262177 12732.72 155720.546600342 94162.4384084848 [M+2Na-H]+ 460.217 [M+H]+ 504.18 63 5 31 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M505T278 0.103569291560304 0.00646852391543852 0.0151515151515152 0.0162097184861417 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.52488671334229 Sc:V_S 0.297598755525562 0.0391825182960874 down 11749 M505T278 505.132560551051 505.127432984867 505.134988598366 278.043 274.603 297.746 22 20 31940 17214.422875 4173.2 14112.4751538461 12038.3930434782 22625.625 13148.9411208209 10841.5695294117 9265.86352941174 10707.4819285714 16574.5939555921 16515.1364705882 9885.07841176472 8428.42763157894 16209.608 31265.9963157895 16929.1408 24217.1184262295 27504.0199508197 2409.62959999999 117191.915789474 5397.70738728841 19651.403 523.12571649966 7630.02497447621 2231.27100000001 3476.00042288644 45 5 216 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Catalposide C09775
M505T321 3.80802108561303 0.000136174487274015 0.00216450216450216 0.000908113129257283 0.00627572181209666 1 1 1 1.19287585266481 Sc:V_S 0.190341181238258 0.181637631413574 up 11752 M505T321 505.161997926207 505.153135640684 505.166579137986 320.56 314.592 322.787 16 16 9518 7696.59066611842 9143.27167872379 5418.3227647059 6445.296 6787.03855976305 7638.3665145874 13504.9341818182 19500.4530909091 10420.1955 17794.8701171875 19255.0419006348 17359.6371875 18369.4093505859 16108.6368 3767.74285714284 9091.95279999999 5432.00000000002 2986.53190000001 5338.67724609375 4472.03076923076 41308.9136842106 35998.248 13219.3381444028 30970.617380778 16934.4314285714 28793.427 [M+H-2H2O]+ 540.181 25 2 317 TRUE FALSE 1 score{0.9988}adduct{(M+CH3CN+Na)+}name{Folate}labid{S0086} 0 1 1 Folate HMDB00121 Organoheterocyclic compounds C00504 59-30-3 6037 0 - - 3 Oleuropein;10-Deoxygeniposide;7-Deoxygardoside C09794;C11664;C11665
M505T40 5.49361268236703 0.00023393935161352 0.00216450216450216 0.00132168426569926 0.00627572181209666 1 1 1 1.31301033730717 Sc:V_S 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
M505T474 7.34111934526274 0.00367583007047918 0.00216450216450216 0.0103463572273459 0.00627572181209666 1 1 1 1.6462656328961 Sc:V_S 0.486068514933509 2.77680975513285e-07 up 11744 M505T474 504.950586137438 504.946896454626 504.952842992997 474.113 460.183 485.708 13 13 10211 12121.9801574707 6970.89970458984 6552.0274230957 3110.292 13387.4334472656 3719.75500000002 20004.8643846154 12749.275 11912.7223703704 7154.67142857142 5436.56925000002 17233.28 18220.2933333333 4475.40398181818 12617.5303098238 844.130400000001 7954.0778583029 2127.45 955.896136363638 12433.3525954026 52429.6358496094 33718.7249274621 24680.389370258 16470.5329589844 26258.4744384766 20155.3693595097 [M+K]+ 465.991 115 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Temefos C18809
M506T241 3.43523991561709 0.000202743270276417 0.00432900432900433 0.00120551356449226 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.18642125962603 Sc:V_S 0.182777803310904 0.184967231889556 up 11775 M506T241 506.223729558797 506.218080487232 506.227842305344 241.2715 236.086 260.686 24 18 11481 9736.08124575408 9822.115 14769.3713146707 15326.8149117647 12702.2642547607 16281.165375 13628.145375 23863.4046666666 14843.2933333333 17772.3537894737 16854.3236842105 14667.165 18887.8052631579 17962.909 7917.89728571429 7450.45957183838 15047.5987894737 6728.28912963867 3905.77458343506 8019.49048961293 48571.355 38916.2258888889 19354.4745649858 54625.301027027 26428.8028125 56732.298 65 7 89 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Tobramycin C00397
M506T246 4.01306207941918 0.00038288265821772 0.00216450216450216 0.00189061378104399 0.00627572181209666 1 1 1 1.19995768 Sc:V_S 0.327070705382998 0.265657324516439 up 11771 M506T246 506.188723227674 506.18243210442 506.191251088895 246.0895 231.106 258.736 18 14 14624 11306.3462791443 13689.7587393302 15218.5251564613 12245.9331031212 12486.6068115234 16452.8631095886 38529.4448888889 20200.2041860465 16258.3833333334 32676.7294 23237.742 15815.3452352941 20720.3588461539 20445.5428 9849.72302363469 11126.1139424642 13211.2140356976 8033.52380116781 5102.45229403178 11364.4857259897 36950.8814999999 73549.0888918919 47484.3536999999 27117.69775 94200.6402857144 60197.2598333333 [M+NH4]+ 488.159 94 2 126 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dracorubin;O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine C09726;C04767
M507T316 13.9805672455972 2.70101506683719e-05 0.00216450216450216 0.000296783496643035 0.00627572181209666 1 1 1 1.64909000099831 Sc:V_S 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 - -
M507T337 0.293164601550937 0.00122695274516652 0.00216450216450216 0.00446603202009993 0.00627572181209666 1 1 1 1.13672441008327 Sc:V_S 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 22.5992101684914 5.19054820352571e-05 0.00216450216450216 0.000463365795207682 0.00627572181209666 1 1 1 1.808701028555 Sc:V_S 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 6.85980910981113 6.6288403901706e-06 0.00216450216450216 0.000113278018120982 0.00627572181209666 1 1 1 1.19859732783891 Sc:V_S 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 - -
M507T510 5.30822479762822 4.64570634777725e-05 0.00216450216450216 0.000431775253208041 0.00627572181209666 1 1 1 1.22539597372188 Sc:V_S 0.597316885333714 1.84222360649377e-08 up 11781 M507T510 506.986845662786 506.984678253824 506.991165229616 509.5255 504.335 514.467 26 26 20505 3908.84000000002 7302.91454545452 3188.25500000001 8614.14399999998 7200.18850000003 6077.31818181817 122456.348727273 46205.5615789476 42096.7248000001 41860.693105263 35225.4617777777 46614.7575999999 60464.3258888889 13994.9355 6372.56953846157 6043.935625 13237.2099999999 4472.46399999998 3846.42000000001 8623.99199999998 67419.8205606062 50510.0876451613 17355.4027777778 38085.9076923076 14664.6981 13720.2130909091 [1041][M]+ [M+CH3COO+2H]+ 445.954 90 4 171 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M508T313_2 0.329232709408373 0.00983850957850234 0.00865800865800866 0.0226717673685715 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.07482960033743 Sc:V_S 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 - -
M508T337 0.361577106091448 0.00698116601308548 0.00865800865800866 0.0172106455893994 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.02768331034985 Sc:V_S 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 - -
M508T396 0.128769651673694 0.00862228766956046 0.00865800865800866 0.0204009330108719 0.0193705438234458 0.944444444444444 0.75 1 1.14101225664747 Sc:V_S 0.0855342418239702 0.067910236202366 down 11800 M508T396 508.143571547309 508.138426631992 508.149210368623 396.27 380.708 426.342 37 24 35639 137320.461 4880.42516479492 12612.1674074074 4164.94333333333 5493.46915797183 66817.8262162162 52697.4057142857 48163.157 43847.7684736841 45856.5 51604.0312499999 44026.5714285714 47530.5576999999 38266.9763157895 55405.3592777779 20822.875875 27022.2327586207 201446.418789473 203012.350315789 152788.163888889 34079.9200561798 19366.7785652174 11299.48625 33661.7902777778 16784.3066575342 7897.884 18 12 96 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M508T40 12.3212230413173 2.1748520058338e-05 0.00216450216450216 0.000258026913446995 0.00627572181209666 1 1 1 1.68395429182591 Sc:V_S 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
M509T350 2.74094959279812 0.00173058265084157 0.00216450216450216 0.0057851749291852 0.00627572181209666 1 1 1 1.0263926837229 Sc:V_S 0.127650202101729 0.127501960695776 up 11811 M509T350 509.08049179973 509.077084244507 509.083335518217 350.133 336.632 352.047 23 22 5126 3315.73433333332 4026.21818181818 4493.56209564209 3857.91416666665 4366.61457692308 5301.44999999999 10769.175 10418.9210769231 10943.2781875 8274.12000000001 11984.9625000001 10930.2310526315 8601.83692307691 11050.8644444444 3934.89318181819 2251.29496495864 4841.69950000001 4246.02527497944 1449.33286539714 6998.92212499998 14974.5707857142 18110.3330434783 13246.7030769231 19357.0741578948 9453.33277777777 15161.9416666667 [M+K]+ 470.114 72 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M509T384 0.279397856229544 0.00017800659178131 0.00216450216450216 0.00110032781260403 0.00627572181209666 1 1 1 1.02830862082204 Sc:V_S 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 24.4541626016724 2.38772412510742e-09 0.00216450216450216 1.00258830496028e-06 0.00627572181209666 1 1 1 1.88498529485428 Sc:V_S 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
M509T500 7.127455526431 0.000126948838989013 0.00216450216450216 0.000867250145260794 0.00627572181209666 1 1 1 1.52018309234887 Sc:V_S 0.332011631098176 1.61875530599659e-08 up 11815 M509T500 509.145940276309 509.14458727369 509.150099230598 500.014 483.047 514.126 23 14 11961 2141.35972146427 2687.5164969308 2806.65713500977 3693.12027316623 2231.10392491958 2057.06876627604 10590.4112727273 6344.67411111112 5405.08000000002 6249.19466666667 5085.02499999999 5536.82914123535 11325.3409230769 9091.700625 2829.03309326172 990.539249999999 4556.74624023437 3120.44784545898 2321.7288629441 3761.12300763811 69295.9754571427 45433.9440000001 23524.4869565217 68696.0666999998 18319.0674285714 20292.162 58 5 96 TRUE FALSE 0 0 1 0 - - - - - - 1 mycothiol CPD1G-2 2 Mycothiol;Aquayamycin C06717;C12412
M510T368 8.28610921959639 2.52197247330449e-07 0.00216450216450216 1.5471011082899e-05 0.00627572181209666 1 1 1 1.38368395614991 Sc:V_S 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 11.5527962010753 5.30514570888089e-06 0.00216450216450216 9.88472236122229e-05 0.00627572181209666 1 1 1 1.50055482928307 Sc:V_S 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 - -
M510T387 0.22329228250714 0.000748297284085621 0.00432900432900433 0.00309997574665068 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.20725676138619 Sc:V_S 0.367853669053484 0.232694558849796 down 11828 M510T387 510.102026059816 510.097774141127 510.104605342436 386.925 384.941 388.728 15 15 4784 11669.7713636363 3983.31624999999 16196.0003318787 4801.39891891892 8425.48557739258 9688.16649999997 12225.3516 5158.3954090909 9165.99127197266 5863.70357142857 8033.57149178641 4014.00000000001 5000.52589473685 7261.1385 12918.44 3617.27500000003 18175.2032105263 6138.34563636362 11534.1459999999 12246.5647058824 4474.60317523663 4535.65521458217 1960.50748116629 8882.4229036219 2604.46544189453 4616.27308959961 [M+H]+ 509.095 73 1 25 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M510T477 19.8140478491445 6.12329268782419e-06 0.00216450216450216 0.000107688793291226 0.00627572181209666 1 1 1 1.78817135664031 Sc:V_S 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 19.1654529732397 2.77692213626369e-05 0.00216450216450216 0.000301899058703895 0.00627572181209666 1 1 1 1.71192480780171 Sc:V_S 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 0.212841314444783 0.0010446650540181 0.00432900432900433 0.00395982771740643 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.1729512997999 Sc:V_S 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 13.443146659512 0.00145998632644017 0.00432900432900433 0.00507391641736834 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.44326084436895 Sc:V_S 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 4.31153294971702 0.00894448170528886 0.00216450216450216 0.0210110432385776 0.00627572181209666 1 1 1 1.056724480294 Sc:V_S 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 7.00907973187926 0.000709225178646877 0.00216450216450216 0.00298438096827177 0.00627572181209666 1 1 1 1.4229119231606 Sc:V_S 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 - -
M511T254 0.103091211856373 0.00577216872135161 0.025974025974026 0.014804403939121 0.0482808890714029 0.888888888888889 0.622916666666668 1 1.41485235364416 Sc:V_S 0.0825518603830222 0.0728808024069536 down 11854 M511T254 511.141060893813 511.139051156697 511.14306906288 253.772 236.55 255.882 17 15 16230 39253.8375535714 8720.65419699929 16716.3492931019 7713.27328491211 10183.8445556641 10209.7807254902 37953.148452381 37647.5303658537 35584.3645882353 35114.3958333333 33193.4094 35876.4349 27988.4423076923 33462.1646666666 115145.665 79033.9001379309 81535.6180454546 54525.1559999999 6163.83509731293 162183.813777778 14886.6585702607 11519.0223231162 8571.42224121094 12909.2865844727 9111.16764068604 10566.8565182156 [1051][M]+ [M+H]+ 510.135 52 10 62 TRUE FALSE 0 0 1 0 - - - - - - 1 8-(methylsulfinyl)octyl glucosinolate CPDQT-299 3 C1'-C9-Glycosylated;5-Formiminotetrahydrofolate;Glucohirsutin C18681;C00664;C17271
M511T314_1 0.303319860285967 0.0205060752147695 0.00865800865800866 0.0410365832000077 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.02116738751275 Sc:V_S 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 8.91460843998719 0.000989205858358849 0.00216450216450216 0.00380192653701373 0.00627572181209666 1 1 1 1.30805160636141 Sc:V_S 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 10.3965463921924 0.0154915770540623 0.025974025974026 0.0325763676309446 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.17459528715734 Sc:V_S 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 5.86566186336572 0.000167506940583545 0.00216450216450216 0.00105427146704536 0.00627572181209666 1 1 1 1.31459373986382 Sc:V_S 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
M511T420 3.30575147698366 7.47605067759472e-05 0.00216450216450216 0.000598746102292106 0.00627572181209666 1 1 1 1.19192741995346 Sc:V_S 0.14981809551707 0.0227417444619397 up 11858 M511T420 511.162086581032 511.160259499761 511.162949086624 420.1095 416.004 426.164 22 22 22030 44573.8911111111 54720.1709999999 47657.9489473685 33151.452631579 35776.3073684211 43927.1949999999 71526.7186666668 60562.2068421052 53910.4428571427 60438.0457777779 57314.1676470586 45605.6861538463 42785.5266666665 56636.7095714287 17485.7117529975 12417.0745727539 16680.9171428572 20239.8105263158 12687.4009142424 19749.4756379969 131275.9125 107247.57072 56047.1187499998 97702.0342857145 64007.6799999999 73769.316923077 [M+NH4]+ 493.127 5 15 156 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M511T425 4.20819275014284 2.2728137613409e-08 0.00216450216450216 3.92962814589485e-06 0.00627572181209666 1 1 1 1.2839865880583 Sc:V_S 0.220242202575726 0.121929601858475 up 11863 M511T425 511.182485802907 511.179781667246 511.184113776273 424.97 420.814 432.839 25 19 29576 34292.6722433908 42205.5076381138 41679.225882394 30163.7588336651 32162.5132533482 40071.9257554274 72331.0357499999 49833.03225 69386.1886666665 73358.7563076923 80199.3619047617 80085.758 94755.7407333333 101751.146416666 18558.8788888889 13255.3389545454 14765.3729999999 18312.372076852 16029.9475 21553.8105263159 118345.329555556 95558.7360000002 99629.813636364 134588.587500001 128568.846 128890.24 [1054][M]+ 20 9 103 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Glyburide C07022
M511T455 5.28671951756187 0.00135932572246659 0.00432900432900433 0.00481373268645774 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.28142920662023 Sc:V_S 0.468185789943996 0.161007574064861 up 11862 M511T455 511.182849557979 511.181421872748 511.184739660547 454.807 440.738 467.349 38 26 31355 16199.3104285715 28384.048 27655.3688888888 24814.5568 20298.4132499999 12398.8785454545 63851.5119375 73592.1416086957 40382.1900000002 44696.2345925925 43094.9999999999 61514.1517500001 74060.2342307694 133154.851111111 13043.6682307693 12854.3595 17037.3115714286 34703.3930704225 9047.80506666667 42098.1718604651 488779.43273077 159788.745441176 140785.032592592 387708.744878049 186085.851466667 100544.113928571 [1053][M]+ 29 14 193 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M511T475 3.60633857935184 7.10487971637136e-05 0.00216450216450216 0.000577472241920558 0.00627572181209666 1 1 1 1.16658569651304 Sc:V_S 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 10.9592693154077 1.41584123824189e-06 0.00216450216450216 4.1719412125338e-05 0.00627572181209666 1 1 1 1.53628174171953 Sc:V_S 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 22.8438032806693 8.71450212496133e-08 0.00216450216450216 7.64600011068436e-06 0.00627572181209666 1 1 1 1.85738565710552 Sc:V_S 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 - -
M512T213 3.33120179464425 0.0227437074854911 0.00865800865800866 0.0447710035577193 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.1269634725196 Sc:V_S 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
M512T320 0.364065800917454 0.000169475586921174 0.00216450216450216 0.00106381445564989 0.00627572181209666 1 1 1 1.00091971565141 Sc:V_S 0.232518169329353 4.24990685827852e-08 down 11871 M512T320 512.1277797403 512.123001084802 512.129747052852 320.134 307.805 321.582 14 14 9911 18992.4427388509 13073.5303751628 17780.0563641716 4503.42909090911 13700.323638916 15839.5153401693 18193.8247368421 18614.8643684211 22736.1777241379 16395.7397545709 14766.1456502279 20519.4366874999 12632.4264705882 10762.129 25351.2255555556 25561.2081176471 28422.177 35383.9435932204 22841.582611084 46658.8464705881 12536.9081420898 10200.1283433702 6991.7984 14260.0608269187 5742.60900000001 14210.4863793104 [M+K]+ 473.168 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 (6S)-5-formyl-tetrahydrofolate mono-L-glutamate;10-formyl-tetrahydrofolate mono-L-glutamate 5-FORMYL-THF;10-FORMYL-THF 3 10-Formyltetrahydrofolate;Folinic;Raloxifene C00234;C03479;C07228
M512T424 2.69301101191313 3.08840234758552e-05 0.00216450216450216 0.000325575978027667 0.00627572181209666 1 1 1 1.02968135647614 Sc:V_S 0.255181861537979 0.116344281294255 up 11880 M512T424 512.186012605358 512.181552189562 512.190578921076 424.327 420.814 431.399 20 17 11619 15247.6258850098 14103.226352946 5976.87750000001 11032.8086526053 12830.1301696777 14207.511945452 25650.7278571428 23397.1038077218 20181.4872 28505.547826087 19853.1785833333 17509.8023333333 23690.9665454546 36106.2493953488 7598.44610595703 5679.25409698486 4559.65963636362 7082.09221153845 3761.42763671875 8091.52000000001 36288.2519999998 32589.3238965517 28533.2675 38149.7271428573 35702.4412500001 33025.9200000001 [1054][M+1]+ 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M512T451 5.43717632327129 0.00138533733675582 0.00216450216450216 0.00488524627121722 0.00627572181209666 1 1 1 1.25108098466983 Sc:V_S 0.317257971307349 0.12928042536482 up 11879 M512T451 512.18657888149 512.183365562685 512.188088967102 450.828 443.575 462.71 23 20 6835 6375.60876742276 6980.81928571428 12750.3130238851 5198.47487676711 4960.7974074074 4166.09868512835 21002.3497674418 20138.1454583333 9492.12880000004 12271.7776551724 11165.71404 20953.7427272727 22776.4154333334 13014.5864 8431.94341023763 3715.074 13573.4069767442 4896.44914106889 6099.25368421052 5830.1542857143 64093.1916153845 19132.2352941176 31040.3870833333 98611.2278936171 13581.1222222222 27879.7135714284 [1053][M+1]+ 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M512T508 7.49555658586776 1.49704172359418e-06 0.00216450216450216 4.28241351442744e-05 0.00627572181209666 1 1 1 1.30072177892067 Sc:V_S 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
M513T262 13.947025048968 0.000794099652702346 0.00216450216450216 0.00323052927917698 0.00627572181209666 1 1 1 1.39840715772355 Sc:V_S 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 0.158884634805927 0.00142483632378017 0.00432900432900433 0.00498565495794152 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.34719779473815 Sc:V_S 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
M513T310 9.99810574199384 4.16996830210342e-07 0.00216450216450216 2.06058207205549e-05 0.00627572181209666 1 1 1 1.51110809147287 Sc:V_S 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 23.714852043934 3.54643568870938e-07 0.00216450216450216 1.91263506386038e-05 0.00627572181209666 1 1 1 1.79093081191516 Sc:V_S 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 6.31349512100426 1.29731072737638e-08 0.00216450216450216 2.67587407399371e-06 0.00627572181209666 1 1 1 1.40357375424087 Sc:V_S 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 9.3439330786525 6.84674982327147e-07 0.00216450216450216 2.64793544974351e-05 0.00627572181209666 1 1 1 1.5959402379267 Sc:V_S 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 8.68525902816793 5.26113930219989e-06 0.00216450216450216 9.81828805967683e-05 0.00627572181209666 1 1 1 1.44303126310295 Sc:V_S 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 - -
M513T441 21.2347092232524 0.00124788341518315 0.00216450216450216 0.00451982911654598 0.00627572181209666 1 1 1 1.60342541468268 Sc:V_S 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
M513T482 3.18230232671473 0.000924692838270878 0.00432900432900433 0.00360823554581836 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.03097076268064 Sc:V_S 0.321192074630449 3.02269589398722e-07 up 11886 M513T482 512.982941265424 512.976348110129 512.987875028617 481.79 473.232 486.639 17 16 1722 5685.50714285714 3157.75285714286 911.446875000002 3521.31978571428 4454.12869565217 4647.85016305106 9012.62675 6685.16861655495 6268.36235119048 10229.1160714286 6157.21178571429 5906.05499999999 10337.8428571429 3540.21019199916 3261.78491210938 1475.811875 3758.3 1926.48319934663 1285.93309020996 3386.71475000001 10932.7789642857 15567.0564705882 4579.48120880127 6999.04344444445 4766.94779168992 7364.79329589844 [M+K]+ 474.022 [M+Na]+ 490 131 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M514T262 8.13454384514942 0.0026618666515427 0.00216450216450216 0.00806547730399839 0.00627572181209666 1 1 1 1.19624344214812 Sc:V_S 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_2 5.37502689118849 0.000100549777679709 0.00216450216450216 0.000733807409174634 0.00627572181209666 1 1 1 1.26758253989556 Sc:V_S 0.220330744513822 0.203380747516932 up 11913 M514T408_2 514.123445688881 514.122031917209 514.124674637028 407.8815 402.703 414.326 22 18 62671 72740.4090714286 54938.232071488 68419.0552 17985.0524117647 22500.0409952799 17042.9031917027 134751.85837037 90471.0805000002 77340.7132727273 77732.8900000001 94382.2355172415 99188.4800000001 137329.470131579 107355.962689655 20280.03705 17716.4782275391 27680.2821052632 23044.5948282878 12942.6224583217 27460.5358628493 101626.30375 228163.920337349 138955.264 121378.123529412 320188.735666666 130531.44 [1057][M+1]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M514T441 7.46338108232231 0.0017945090319607 0.00216450216450216 0.00595121716534421 0.00627572181209666 1 1 1 1.40182938272129 Sc:V_S 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 - -
M514T499 0.140551007910746 4.94956364037787e-07 0.00216450216450216 2.26694734699936e-05 0.00627572181209666 1 1 1 1.12656692660854 Sc:V_S 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 15.6189729086281 0.00369380469618652 0.00216450216450216 0.0103845198022633 0.00627572181209666 1 1 1 1.31375273155261 Sc:V_S 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 11.519617339355 0.00119793442453935 0.00216450216450216 0.0043875747754857 0.00627572181209666 1 1 1 1.6639199304981 Sc:V_S 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 4.54454919423674 7.37543389689477e-06 0.00216450216450216 0.000120770162013638 0.00627572181209666 1 1 1 1.22581414511193 Sc:V_S 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 0.124594771399973 0.000743125855774192 0.00216450216450216 0.00308271012203491 0.00627572181209666 1 1 1 1.39271844826313 Sc:V_S 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 5.4303318725268 0.000482339686667513 0.00216450216450216 0.00224855975263678 0.00627572181209666 1 1 1 1.16262360104366 Sc:V_S 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 11.7833713737578 1.23568921053327e-05 0.00216450216450216 0.000173779880959804 0.00627572181209666 1 1 1 1.57824358556573 Sc:V_S 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 - -
M515T396 2.89088415194881 0.0015613446267307 0.00216450216450216 0.005355986700055 0.00627572181209666 1 1 1 1.06096576289011 Sc:V_S 0.269408510869085 0.275693978363446 up 11940 M515T396 515.181197016362 515.174646007444 515.185680731662 396.1965 386.145 400.318 14 13 4784 5401.44913043478 8712.39384615384 6532.08705882354 7972.66250000002 10860.7875 10013.0508 12425.2336363636 11998.8119942801 12058.0390058245 3977.13900000001 12123.9528904965 12438.4256533668 9376.33233032227 11488.5750034877 1900.64816666667 5123.39657142857 4279.70533333333 2388.44925000001 4450.04591666667 7068.71238095239 18815.5854877673 18866.1305287679 18746.4035522461 10448.5852050781 22405.0716145833 17651.800112915 [M+H]+ 514.185 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M515T408 0.326191418640629 0.00856844565750153 0.00216450216450216 0.0203062317265159 0.00627572181209666 1 1 1 1.13227001264678 Sc:V_S 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
M515T428 10.4335086353682 0.00107104613832905 0.00216450216450216 0.00403211317589966 0.00627572181209666 1 1 1 1.52176909162854 Sc:V_S 0.0487509271014723 0.0478277185624358 up 11935 M515T428 515.135481832543 515.134637543387 515.136700255985 427.781 424.925 434.426 15 14 207636 131030.883260627 140388.729256078 89750.1643853438 56271.9810726768 53065.7560775757 52783.9694213867 191472.808967742 169820.25625 179431.812631579 175792.248947368 168194.686 172366.217705883 159081.513384615 173712.703125 35984.001159668 30916.8479865579 19727.2258467241 36440.7178039551 11986.363482666 32331.6732033177 568723.704230768 869027.93 115170.72 564655.770000001 89011.0928000001 279428.613210526 [1064][M]+ [M+K]+ 476.172 108 7 297 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Calcium;2-Methyl-1-hydroxypropyl-ThPP C12276;C15976
M515T447 29.1402041266387 0.000306616994286353 0.00216450216450216 0.00162529125420408 0.00627572181209666 1 1 1 1.80951936367087 Sc:V_S 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 0.163927714422355 2.25997536383432e-06 0.00216450216450216 5.64130156106159e-05 0.00627572181209666 1 1 1 1.06836309593751 Sc:V_S 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 7.69239348579801 0.00352103424483947 0.00216450216450216 0.0100064780315634 0.00627572181209666 1 1 1 1.12243099381789 Sc:V_S 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
M516T377 0.319667534128622 0.00247812390470793 0.00216450216450216 0.00763103791190444 0.00627572181209666 1 1 1 1.00166261524718 Sc:V_S 0.242062277256834 0.241863284695953 down 11952 M516T377 516.110267394948 516.107001714736 516.112947600091 377.207 367.836 387.814 23 20 4784 12968.34 4667.69666666669 10307.4525 5485.05862500002 9867.51150000003 9299.22825000001 17306.4147727273 11613.4257272727 12071.2248 19037.2935396825 19432.0070422535 19469.844 10566.3452631579 16237.1440952381 23251.8143333333 15069.3956470589 16291.6146363636 44336.0152676056 9865.7444615385 26471.3042105263 10855.7938023617 7988.08575286865 10490.924369812 11177.6636907404 10245.6371779669 9408.96029372442 [M+2K-H]+ 439.191 3 1 44 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M516T428 7.01799728742337 0.00162946970845648 0.00216450216450216 0.00552412784380705 0.00627572181209666 1 1 1 1.37505386614266 Sc:V_S 0.0571650604090099 0.00397809566539213 up 11955 M516T428 516.138841813152 516.137450162779 516.141061024431 427.781 424.954 428.292 13 13 38762 27262.7176449424 29068.9795773155 20041.3014933268 14410.925910102 11941.8284606934 12158.0612398035 35780.47825 35569.8905 35784.1168421053 37116.9033333332 38815.359375 37787.8895625 37155.0476470589 39405.4102222222 9255.64070129395 7837.93394088745 7122.96142578125 10159.0142211914 4256.87711249457 9332.38467227711 117189.515052632 166515.1145 26925.3697894737 110595.134014893 25642.4952380953 55047.6735789473 [1064][M+1]+ 108 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bis-gamma-glutamylcystine C03646
M516T447 16.2154499452963 0.00015675745199748 0.00216450216450216 0.00101207982599362 0.00627572181209666 1 1 1 1.70706611468225 Sc:V_S 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 10.312622844823 0.00102006856529581 0.00216450216450216 0.00389531821087126 0.00627572181209666 1 1 1 1.43594167071575 Sc:V_S 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 20.0509156266153 7.91773180731515e-06 0.00216450216450216 0.000126621434154132 0.00627572181209666 1 1 1 1.71690140746775 Sc:V_S 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 48.6573890010132 3.07934728504942e-05 0.00216450216450216 0.000325559996675197 0.00627572181209666 1 1 1 1.88224360093093 Sc:V_S 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
M517T318 0.312994546764424 0.00116039492138667 0.00216450216450216 0.00427873179809624 0.00627572181209666 1 1 1 1.02299186919149 Sc:V_S 0.729105164846144 0.29783433873697 down 11969 M517T318 517.101831200614 517.092522637299 517.106132547797 317.874 300.532 319.621 17 15 9716 16306.62 23777.729615711 30929.3046340942 10673.8737142857 16577.87 12429.2294242424 50537.3931818181 52867.8410866477 14686.1509433962 9989.27680000001 15456.672 10477.5 13849.5808125 20441.3678000001 38165.7989763532 29093.9251302083 34063.8945719401 18074.0745789474 31884.6556963239 13340.3625 23520.64565625 6002.64841176471 19478.8163829985 20515.0838095238 15909.0782026811 20900.5409545898 [M+Na]+ 494.112 25 1 11 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 11a-Hydroxy-7-chlortetracycline C21439
M517T343 0.212235269671581 0.00437884371939553 0.0151515151515152 0.0119061206311131 0.0307768423697933 0.916666666666667 0.679861111111111 1 1.15758134408863 Sc:V_S 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 - -
M517T408_1 0.142815114156223 0.00342908902390209 0.00216450216450216 0.00981158424288559 0.00627572181209666 1 1 1 1.48540626881692 Sc:V_S 0.782521920781509 3.95657427000636e-08 down 11967 M517T408_1 516.91129584968 516.908199158697 516.913731234537 407.697 404.816 408.842 17 17 6960 5490.3825 6278.47874999999 752.026899857955 5338.48224999999 11749.1818181818 16491.2123076923 15877.6528 14134.1215 5552.484 3254.69999999999 3079.48285714286 4486.73840332031 3383.14428571428 0 11695.4465 8441.44833333337 23675.7920000001 7558.41999999998 11353.6015384616 7623.18480000002 490.621388753255 0 0 197.268218994141 0 0 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M517T427 4.78597548877845 0.00349987325854805 0.00216450216450216 0.00996130344226618 0.00627572181209666 1 1 1 1.16446407352285 Sc:V_S 0.106585760982531 0.102561481756037 up 11971 M517T427 517.134894812854 517.1238698852 517.137213023577 426.737 419.796 434.426 18 17 22545 11581.9845 15727.8995454545 13613.0268965517 4828.86250000002 7025.13061523438 6624.49162212171 23979.3934736841 18473.6063636364 21917.9042105263 24411.9628842002 22967.0552631579 23659.3882352941 20001.3 24426.733 7145.16245117187 6660.33584415211 6440.56078130549 9751.34096808183 4117.61789101049 6077.66068965519 66422.7267096774 92839.8989473684 17142.6151966768 58385.4155555558 14377.2421052632 34844.2289999999 [1064][M+2]+ 108 5 26 TRUE TRUE 0 0 1 0 - - - - - - 1 formononetin-7-O-glucoside-6''-malonate CPD-4562 4 1,3-Dicaffeoylquinic;Isochlorogenic;Formononetin;Dexamethasone C10445;C10468;C16222;C08175
M517T446_1 11.3733680886136 2.55188821819852e-05 0.00216450216450216 0.000287380745032183 0.00627572181209666 1 1 1 1.57204254870163 Sc:V_S 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
M518T206 8.28520969454682 2.42609211022035e-05 0.00216450216450216 0.0002775501660765 0.00627572181209666 1 1 1 1.42358048045227 Sc:V_S 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
M518T254 15.146663640935 0.00450446292715021 0.00216450216450216 0.0121800760428944 0.00627572181209666 1 1 1 1.29885483227393 Sc:V_S 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 72.1680777230945 0.000104766692653703 0.00216450216450216 0.000754743875937248 0.00627572181209666 1 1 1 2.19284207709597 Sc:V_S 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 9.87492634699292 0.00109067492902835 0.00216450216450216 0.00409166112986319 0.00627572181209666 1 1 1 1.45947394078486 Sc:V_S 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
M519T237 0.0759855761578565 0.00393260369813318 0.0151515151515152 0.0109048446717674 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.53478554143446 Sc:V_S 0.120059474803073 8.36862045653091e-09 down 12011 M519T237 519.109926863142 519.108570490591 519.111279410662 236.632 233.395 239.212 14 14 8869 4843.00212030825 2230.89074834188 9591.34741463416 3496.97135925293 4495.59995346069 4189.42816439542 22112.16865 16134.6449523809 16927.1957142857 18124.7631818182 17245.535125 17111.54775 18642.125 13750.9685 35222.2172727273 43780.1582173913 52185.5263636364 30998.5923333333 2012.06331634521 42761.565 2668.7163643215 4310.46534957886 2832.59875488281 4892.56403872841 2188.78815360691 2858.03185717265 39 12 29 TRUE FALSE 0 0 1 0 - - - - - - 2 apigenin 7-O(6-malonyl-β-D-glucoside);malonylgenistin CPD-10318;CPD-3422 3 Apigenin;Malonylgenistin;Oxytetracycline C10020;C16192;C13055
M519T259 3.9674391122987 0.000903881179146793 0.00216450216450216 0.00354657088061571 0.00627572181209666 1 1 1 1.15209495123463 Sc:V_S 0.389756063346594 0.202508846934674 up 12018 M519T259 519.181675780554 519.173581382078 519.184242323531 258.94 245.985 278.964 15 14 12986 18894.4792785645 6877.55564999998 27006.9290828705 13376.2840555555 21863.6242754536 22542.2575464884 18972.5399473684 30158.6693953488 23119.5630769231 21135.9593478261 43444.4679052179 53590.3941335678 48660.3794629646 40912.7214375 24465.6454348564 6801.68609999998 13458.5244857143 22375.0980072021 10221.8463410408 27531.8041770242 73073.6033423929 41744.8463636363 74991.9525000001 70091.2463571429 160920.267111111 79978.3503636363 [M+K]+ 480.219 63 10 34 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 PD C15552
M519T274 0.334241782764337 0.0133124937877791 0.00865800865800866 0.028866652427687 0.0193705438234458 0.944444444444444 0.75 1 1.07607622422478 Sc:V_S 0.450704458791907 0.260017958592339 down 12012 M519T274 519.118342591753 519.116708665453 519.122976361169 274.2125 262.332 277.443 20 18 6835 9936.00811538464 10758.8124705882 7349.32066666668 5697.26923076925 14435.3044002757 5502.9523333333 15290.3813018868 7601.11145867242 8588.83372228286 11001.2454545455 8731.68757894735 13596.4432777778 21869.4793428571 23132.8228571428 22481.1914210526 10311.804 12849.5397949219 17187.6524887085 5289.00000000001 20937.0854587555 10388.2886666667 5390.92224999997 3057.31810077868 24700.4276315789 1806.78876241048 9878.33522222223 [M+Na]+ 496.131 15 8 230 TRUE TRUE 0 0 1 0 - - - - - - 1 indol-3-ylmethylisothiocyanate-glutathione CPDQT-434 4 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene;1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene;1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene;1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene C14803;C14804;C14805;C14806
M519T295 3.82463720888609 9.73128766411748e-06 0.00216450216450216 0.000146118453470025 0.00627572181209666 1 1 1 1.23282325888626 Sc:V_S 0.205484004450378 0.0285946035811028 up 12019 M519T295 519.182550144424 519.17997642422 519.185125121348 294.9915 292.644 297.746 14 14 18326 9314.37744140625 6972.79217093331 13135.2306655884 7889.35283868963 9834.93466331845 10037.5434782609 16449.3032727273 18251.0143043478 23826.5267619048 17327.3464736842 18060.8181818182 21444.3348461539 18974.7939333333 27484.2361428571 7846.44736842106 6228.53690476192 9324.97610909598 6620.8643157959 3132.29978701943 6923.79611206055 44442.6856892904 30594.1688888889 30242.6763157896 26414.373600769 61557.0538333333 47516.3260000002 [M+K]+ 480.22 86 11 36 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 PD C15552
M519T310 0.235414320521321 0.0051696918169429 0.00216450216450216 0.0135307361290734 0.00627572181209666 1 1 1 1.32799447022462 Sc:V_S 0.259826258480967 0.225202181534567 down 12009 M519T310 519.101425472736 519.097346725405 519.109266923352 310.163 304.375 324.092 21 18 24075 34042.8075 84586.8176470587 36413.9878787878 48286.6010666667 25730.0910000001 50175.1739999999 60156.4992 58609.6217346191 59359.317111111 66319.92696875 35482.3839999999 53555.4025333332 54869.7404999998 25612.856818704 121611.138206897 44851.2535896301 98389.2367463953 58315.9027777778 35215.7897908529 70917.5882532456 52095.9843999999 32675.1332810346 4363.27124999999 25611.3765659332 6750.24418749998 6139.20711764706 [1072][M]+ 105 10 230 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 (3-Hydroxy-4-methylanthranilyl)adenylate C21460
M519T33 64.076358297119 0.00105612012018265 0.00216450216450216 0.00398613298651283 0.00627572181209666 1 1 1 1.85980111437974 Sc:V_S 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 0.233194347870033 0.0105377573509253 0.025974025974026 0.0239822712301256 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.12778221284982 Sc:V_S 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 5.99731070167996 4.15326555322075e-05 0.00216450216450216 0.000401562032148161 0.00627572181209666 1 1 1 1.33150908942468 Sc:V_S 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
M520T242 6.44285799827335 0.000175945534515304 0.00216450216450216 0.00109114114348671 0.00627572181209666 1 1 1 1.26443593747865 Sc:V_S 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 35.2842397287063 0.000488747149611631 0.00216450216450216 0.00227212346302252 0.00627572181209666 1 1 1 2.0022771887068 Sc:V_S 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
M520T398 20.8923463092027 0.00122130984750246 0.00216450216450216 0.00445100430163869 0.00627572181209666 1 1 1 1.53865696126552 Sc:V_S 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 - -
M521T162 0.125647552338969 0.0170118693652601 0.0649350649350649 0.0353060102607878 0.102861972304171 0.833333333333333 0.5 1 1.172857371426 Sc:V_S 0.577469866694524 4.13136436362163e-08 down 12062 M521T162 521.197056899504 521.188588783867 521.199322318938 161.747 154.712 168.797 16 16 9569 12118.4094545454 7620.81323750814 32208.3566037736 8415.57313468239 14197.5931578947 9599.77155303955 9360.21845454546 48359.2474477612 48250.1487735849 37629.9072 48216.3448666667 38745.2727428571 24384.9097777777 93381.5349215686 58868.1422368421 47640.553527832 32816.1777931035 96067.271875 2942.41628 102643.095870968 14597.0506810897 13856.432502053 14469.5314941406 19873.8840553977 15239.0747548696 17609.0361752717 [1073][M+2]+ 33 15 62 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 Brusatol;(-)-Pinoresinol;Iridodial;8-Epiiridodial C08754;C17529;C11657;C11658
M521T237 8.53547920161344 0.00798144179386803 0.00216450216450216 0.0192093779264087 0.00627572181209666 1 1 1 1.25268029422224 Sc:V_S 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 8.69614274888579 0.000134828320395531 0.00216450216450216 0.00090272013832019 0.00627572181209666 1 1 1 1.45864250300707 Sc:V_S 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 - -
M521T295 4.56527654453022 3.17765273053391e-05 0.00216450216450216 0.000332542729978339 0.00627572181209666 1 1 1 1.28565083657615 Sc:V_S 0.116765037211554 0.00488404726150067 up 12065 M521T295 521.218763827488 521.216827658304 521.220490030909 295.022 278.525 299.746 15 15 10637 11106.6564697266 9991.4234426398 13767.2416992188 8017.16657409668 8628.65601389032 8423.43822278475 33915.2989090909 27445.4113043479 24346.6266666667 30250.0040740741 29393.4642857143 25936.401 26799.5009523809 22274.3026 9275.14520906147 6993.03766190378 9505.55536193848 6818.53374119809 3400.2335272895 4881.03866666664 32048.2284444445 26301.6757142857 29599.371111111 44223.0323809525 46538.443 62166.9228108109 [1079][M]+ 86 19 41 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gentamicin C17702
M521T333_2 6.69031769720049 0.000535923079441452 0.00216450216450216 0.0024384085313441 0.00627572181209666 1 1 1 1.43277183352553 Sc:V_S 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 - -
M521T348 6.4187132944455 3.91470007594837e-05 0.00216450216450216 0.000385147521279707 0.00627572181209666 1 1 1 1.33591146269377 Sc:V_S 0.533515700943906 0.2752932869093 up 12048 M521T348 520.969562015306 520.966524108439 520.974382379465 347.639 332.841 352.774 17 16 6493 2443.63611394709 1657.78854237432 3470.81690979004 2160.37695652174 2903.15258789062 3030.15498949134 9571.60714285714 7112.92484848485 10087.4973913044 9593.82517241378 12673.7125 5459.61599999998 20298.2037037037 23423.832 1998.13953300144 1918.68808912194 1938.35040283203 1150.18076923077 1822.13028081258 2218.99411265055 11200.596 12708.1176470588 19456.0772727273 20466.5882352942 30699.90744 38809.2782608695 119 2 30 TRUE FALSE 0 0 1 0 - - - - - - 1 hydroxymethyl-dCTP CPD0-1346 0 - -
M521T39 3.38766541346135 0.00743839172527375 0.00216450216450216 0.0181362860875246 0.00627572181209666 1 1 1 1.07846595421144 Sc:V_S 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 6.01205245046935 0.00135175887141028 0.00216450216450216 0.00479271081157135 0.00627572181209666 1 1 1 1.27330810769148 Sc:V_S 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 - -
M521T467 21.1297989497316 3.31016065394189e-06 0.00216450216450216 7.31916573476386e-05 0.00627572181209666 1 1 1 1.65138558535675 Sc:V_S 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 - -
M522T197 20.8323723557888 0.000538202107836267 0.00216450216450216 0.0024440487376713 0.00627572181209666 1 1 1 1.5797204517171 Sc:V_S 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 - -
M522T333 5.27449939034296 0.00185618904711249 0.00216450216450216 0.00610268865405525 0.00627572181209666 1 1 1 1.34541492871266 Sc:V_S 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 3.52848690918414 0.000241414287455349 0.00216450216450216 0.00135415447405178 0.00627572181209666 1 1 1 1.02213622491058 Sc:V_S 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 10.2907909716437 7.24246855341182e-08 0.00216450216450216 7.32252794808465e-06 0.00627572181209666 1 1 1 1.51865155518664 Sc:V_S 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
M523T248_1 4.57543353040583 0.000721477795370845 0.00216450216450216 0.00302295596584997 0.00627572181209666 1 1 1 1.2957748781214 Sc:V_S 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 - -
M523T248_2 2.86580679218594 1.360718074479e-05 0.00216450216450216 0.000184035973557116 0.00627572181209666 1 1 1 1.08659892385955 Sc:V_S 0.250329108106102 0.245747799392279 up 12104 M523T248_2 523.242773829388 523.24040576959 523.246340062754 247.5245 246.508 253.5 14 14 9569 9287.81167602539 5490.13062841242 8655.20722961426 7914.04887608119 8819.17367706299 8803.84856535259 9299.37533333334 8053.43314285713 10943.3823157895 15347.6298837209 7972.06499999999 12995.94775 9658.81333333333 12619.66964 7173.0081758045 7530.47233581543 10053.5832583779 6915.30046643709 4164.00846862793 5709.73507254464 36564.5282333334 41559.0973913044 21282.2133333334 26560.5144 24991.9526666667 29239.78176 94 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Stigmatellin C12150
M523T27 0.0326829790654616 0.000263419907390623 0.00432900432900433 0.00144352008868257 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.77096190878494 Sc:V_S 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 - -
M523T314 3.89637518561411 0.010226150844396 0.0411255411255411 0.0234055669389658 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.05933897344312 Sc:V_S 0.118150356159094 0.0465754140258841 up 12096 M523T314 523.162429422291 523.155572586328 523.16724454771 313.747 309.057 319.724 16 16 9739 10852.5985714286 5894.84399999996 11917.9431743622 9328.82247246636 7927.40266666668 8647.12460000001 19630.1306666666 16633.1106666667 17933.6677083333 19084.4164767795 19178.6204427083 21408.5060606061 18359.4588283963 13831.9680454545 5220.51294117647 6255.6484375 8939.38263157894 2818.0377777778 4929.09 11378.3935769231 7055.01700000002 51137.0529067096 17407.4945355584 45338.7824020386 18980.0050116645 31132.4045969645 [M+K]+ 484.194 36 1 120 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M523T333_2 5.46970073162905 0.000876878202045901 0.00216450216450216 0.00346886171650527 0.00627572181209666 1 1 1 1.37643349417921 Sc:V_S 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
M523T348 5.96822794432458 2.551100890577e-05 0.00216450216450216 0.000287380745032183 0.00627572181209666 1 1 1 1.35542416290612 Sc:V_S 0.404209374309338 0.119035404413365 up 12090 M523T348 522.967362684052 522.96542437442 522.97842352591 348.0505 332.076 364.051 16 14 3076 973.553999999996 914.877136230469 2723.105 6448.29118686252 2137.4940442537 1683.55490112305 4479.57 3755.91988235295 5680.85066666666 4670.95827375139 6060.93783569336 4579.59272727275 6566.85866666665 10820.934 960.404566714638 1436.50997121711 1109.69002532959 942.719355991908 435.3603515625 591.815000000002 6949.92375000001 5438.40666666666 10434.6409090909 17799.363 14993.4294782609 19400.865 [M+2K-H]+ 446.045 72 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Benzobicyclon C18536
M523T383 4.0181437843681 0.000163168148045527 0.00216450216450216 0.00103751645028192 0.00627572181209666 1 1 1 1.15893509762113 Sc:V_S 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 8.69821889912769 0.000175177474061864 0.00216450216450216 0.00108984428082861 0.00627572181209666 1 1 1 1.49138890009153 Sc:V_S 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 8.04646118206012 2.68154824854568e-07 0.00216450216450216 1.60851850806896e-05 0.00627572181209666 1 1 1 1.48817232205077 Sc:V_S 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
M524T243 0.0711085543627304 0.00540409466936372 0.00432900432900433 0.0140286908871074 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.38972260949569 Sc:V_S 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 22.5317683502352 0.00026198224912122 0.00216450216450216 0.00143826565762486 0.00627572181209666 1 1 1 1.84214136478797 Sc:V_S 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 3.82914905909441 0.00631446046393209 0.0151515151515152 0.0159038371196336 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.19128149423625 Sc:V_S 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
M524T445 0.294041778257811 0.00447001569431732 0.00216450216450216 0.0121092107184536 0.00627572181209666 1 1 1 1.23228022986262 Sc:V_S 0.188580122303608 0.0602296979053606 down 12109 M524T445 524.056312258026 524.053040919935 524.058319043823 444.904 438.976 448.037 25 25 5957 14097.8004761905 13078.4236363636 19820.4010000001 21725.172 17247.32625 13592.46225 20534.9039499999 15340.3790625 14755.8990526316 18164.1764705883 16226.7583684211 12928.2423157895 11657.2544666667 19139.9326875 16206.2522727272 16020.425 26456.2585 15633.5011 12712.2863636364 24978.3128571429 11492.2705 13000.8489 2194.44266666667 16787.5844210526 5366.42629496256 7904.16578947367 [1084][M]+ [M+Na]+ 501.075 [M+H]+ 523.057 [M+H-H20]+ 541.062 28 5 35 TRUE FALSE 1 score{0.8342}adduct{(M+H-2H2O)+}name{ADP-ribose}labid{L0442} 1 score{0.8044}adduct{(M+H-2H2O)+}name{ADP-ribose}labid{L0442} 1 1 ADP-ribose HMDB01178 Nucleosides, nucleotides, and analogues C00301 20762-30-5 192 0 - - 0 - -
M525T245 9.25789726214889 0.00131136652742987 0.00432900432900433 0.00467913088406464 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.41059795983429 Sc:V_S 0.297343603663438 0.0295801097000535 up 12140 M525T245 525.214060206872 525.208541788045 525.216952907336 245.322 226.194 262.525 30 23 26650 35724.0246956521 50417.3569090909 15491.133 16330.7143157895 11323.62 25495.544 48423.5310178572 34791.2654545454 31020.2104285714 33394.8267142857 32707.8266666667 62744.1274285714 59150.25 53549.0819999999 6135.05714285714 5211.39913043479 16694.7904863859 4805.04066868832 3613.05664498465 5754.83999999999 167029.431818182 130775.0725 16279.0915121951 90388.3281428569 20335.8906666667 67704.7628695652 [1088][M]+ [M+K]+ 486.248 62 5 153 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Verrucarin C09746
M525T27 0.0987285150848045 0.000904063360483566 0.00432900432900433 0.00354657088061571 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.51080432509112 Sc:V_S 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 0.156849817716267 0.000139672074306161 0.00216450216450216 0.000926184194933747 0.00627572181209666 1 1 1 1.33120104401479 Sc:V_S 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 35.0496255398685 0.00210924765982492 0.00216450216450216 0.00673321334145034 0.00627572181209666 1 1 1 1.77858313729522 Sc:V_S 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 20.1205823544021 7.3291322906747e-07 0.00216450216450216 2.78862810166545e-05 0.00627572181209666 1 1 1 1.77612040022949 Sc:V_S 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
M525T43 0.172902221397714 0.0010203315134521 0.00216450216450216 0.00389531821087126 0.00627572181209666 1 1 1 1.34342327389671 Sc:V_S 0.174928764961435 8.66675141766228e-09 down 12144 M525T43 525.287301075402 525.285393854698 525.288328162106 43.088 40.922 47.459 26 26 84916 132749.423454545 94399.8183333333 135743.374736842 64331.888625 95093.37 52766.6968421053 207985.23925 162161.246117647 133402.65165 148076.40132 142580.273684211 127226.175 150186.96 110736.187466667 242240.393181818 270412.106315789 98478.6246956522 62377.0666666667 205510.3337 96491.8628571429 46382.3585789474 36902.0041764706 37672.1942 41514.824631579 31274.3529411765 36622.5008 [1090][M]+ [M+Na]+ 502.298 77 21 199 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M525T432 8.15785990935892 4.95702257535994e-05 0.00216450216450216 0.000449385981904073 0.00627572181209666 1 1 1 1.45802673595708 Sc:V_S 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
M525T451 5.26023176518994 6.01119043301599e-05 0.00216450216450216 0.000514697553930515 0.00627572181209666 1 1 1 1.21519074103983 Sc:V_S 0.468600707206213 0.201330269351136 up 12149 M525T451 525.486012899949 525.478664087384 525.490495396893 451.175 444.89 458.249 15 15 2392 1244.2388343811 1216.29647058824 2690.26313636364 849.591153846154 1486.46160888672 215.346969604492 2184.2835 3245.12283333333 3470.05777777779 3627.91000000001 2094.28000000001 4923.14885397518 5185.17999999999 7591.13035294118 1708.26884460449 561.600000000001 1014.21 898.36353302002 655.231872558594 1337.29083251953 12505.4125 4495.9427327474 6609.66611480713 14648.1740425532 14133.7626666667 8486.89888509115 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M525T476 113.784729859363 6.2720102249304e-06 0.00216450216450216 0.000109298068868072 0.00627572181209666 1 1 1 2.32064302270025 Sc:V_S 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 10.3008610812763 1.22212993839221e-05 0.00216450216450216 0.000172491977018934 0.00627572181209666 1 1 1 1.39311993782702 Sc:V_S 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 - -
M526T243 0.0830221993596892 0.0112909945446732 0.0151515151515152 0.0253046555207249 0.0307768423697933 0.916666666666667 0.75 1 1.3031052415167 Sc:V_S 0.217775208631012 0.03747962794169 down 12151 M526T243 525.797814322675 525.788620871737 525.799120244705 242.691 238.25 248.271 14 14 3362 2677.10594117647 587.453030177525 10966.1102 4293.93441666666 4272.51490909091 530.368469825158 3708.23929411765 5521.08593967983 5767.42599999999 6930.23815384615 6957.75641379311 7382.53864379883 7479.34666666667 7328.04413793103 11696.5571428572 28606.4 1491.82371056598 5191 4980.24503571428 661.2327003479 945.53061567034 632.012325286865 241.67386600889 2843.23187587572 302.476746131634 1408.29814453125 65 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M526T321 0.175034523559747 2.31289706517167e-05 0.00216450216450216 0.000268996762663596 0.00627572181209666 1 1 1 1.34070398165906 Sc:V_S 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 - -
M526T374 15.4329447566864 0.000829851081794392 0.00216450216450216 0.00333440504162397 0.00627572181209666 1 1 1 1.64647670878655 Sc:V_S 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 15.8022137157088 1.38124948218457e-06 0.00216450216450216 4.1066917712281e-05 0.00627572181209666 1 1 1 1.73346170323908 Sc:V_S 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 - -
M526T397 0.0625111556509034 0.00153464288608891 0.00216450216450216 0.00528430799905711 0.00627572181209666 1 1 1 1.53267663812619 Sc:V_S 0.188459164092068 0.187050293951261 down 12156 M526T397 526.154259155756 526.148309205458 526.156845552551 396.744 395.056 417.902 22 19 32036 109681.53 5672.47801208496 8592.78538461539 5291.31074604235 3678.23475 43490.5178421052 43649.768 58837.6827804878 48272.4379130435 39989.0540000001 60545.6907872341 36305.3125263158 56122.1458139536 42075.4469565217 78733.9239354839 19449.2144117647 29732.7879310345 185341.6917 152585.931789473 143420.2755 10388.889058431 9103.21737670898 6427.09200000001 9751.67229156494 9587.51385819285 9765.13397377416 [M+2Na-H]+ 481.181 18 8 166 TRUE FALSE 0 0 1 0 - - - - - - 1 (E)-1-(glutathione-S-yl)-7-(methylthio)-heptylhydroximate CPD-12399 0 - -
M526T43 0.214501276312616 0.00201698748077997 0.00216450216450216 0.00650361615023361 0.00627572181209666 1 1 1 1.23987110940529 Sc:V_S 0.149688236128359 0.121853517695476 down 12160 M526T43 526.290436470376 526.288682355164 526.29327792883 43.199 40.558 47.459 26 26 22475 36211.8995652174 24894.1847058824 34359.3155555556 17677.878 24415.4922857143 13955.7864705882 47914.5094736842 43349.904 35844.0906666667 36891.2105882353 37139.6160555556 30176.062125 40236.9 28925.9780588235 58285.835625 72809.7427857143 25960.0517368421 17252.1482 50975.99984 24959.5111111111 12652.5434166667 11867.2314666667 13331.25 10720.446 10353.7366363636 12820.5643846154 [1090][M+1]+ 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M526T476_1 64.3546774322184 1.86714501560942e-08 0.00216450216450216 3.43228902974108e-06 0.00627572181209666 1 1 1 2.04721273703496 Sc:V_S 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 61.138929918932 9.52846864618683e-08 0.00216450216450216 7.95808365843067e-06 0.00627572181209666 1 1 1 2.09125247381501 Sc:V_S 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 11.5988230644353 1.62107629047506e-05 0.00216450216450216 0.000210490930273748 0.00627572181209666 1 1 1 1.48010182221459 Sc:V_S 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 - -
M527T122 0.01957854970304 0.0213481591446102 0.025974025974026 0.0424472022768785 0.0482808890714029 0.888888888888889 0.638888888888889 1 1.57299840683288 Sc:V_S 0.421479961266291 0.230286427545323 down 12166 M527T122 526.828257079802 526.826928209217 526.82994745635 122.329 113.757 137.412 19 15 13714 1086.33197021484 92.2654898507254 14615.2004307692 614.739119635688 1845.05382184284 59.7414885730278 3516.91902439024 6473.84094736842 16650.9409361702 8312.79282352941 12510.0046206897 14004.6625384615 15202.8908571429 14322.105 62868.9149047619 269548.07555 414.354 4153.95 15059.4966666667 867.6888 0 128.893740567294 7957.28272727273 169.085842895508 120.764089584351 235.537901934455 139 1 87 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M527T226 5.47469909050489 8.61293421893029e-05 0.00216450216450216 0.000658402260155809 0.00627572181209666 1 1 1 1.21747557660275 Sc:V_S 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 74.9467583167222 0.000187512856456017 0.00216450216450216 0.00114227391365461 0.00627572181209666 1 1 1 2.00129237929277 Sc:V_S 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
M527T416_1 0.18642341787001 4.88045326765216e-05 0.00216450216450216 0.000447229065220472 0.00627572181209666 1 1 1 1.28929160035172 Sc:V_S 0.192795930225795 1.13028880308699e-08 down 12165 M527T416_1 526.793251171674 526.787965536732 526.797074712531 415.505 414.132 416.698 17 17 3566 944.527496337891 2143.83049999999 693.114993625217 10622.3103571428 3769.129 2960.32000000002 2789.456 1890.2898 1904.21840000001 2174.60533333333 2521.73538461538 2669.20727272727 1759.05799999999 1652.52476190476 4353.18180000002 2771.40999999998 4083.0533333333 1231.49375000001 2491.65000000001 4908.53903537326 0 0 461.449779510498 0 480.626930236816 0 [1091][M+1]2+ 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M527T416_2 16.9927785152467 0.000924353288135992 0.00216450216450216 0.00360823554581836 0.00627572181209666 1 1 1 1.62619588650807 Sc:V_S 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 6.69481273676054 2.02583857067955e-06 0.00216450216450216 5.26942125563705e-05 0.00627572181209666 1 1 1 1.16273039998568 Sc:V_S 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
M527T43 0.324930492410298 0.00344143395097284 0.00216450216450216 0.00983016009756745 0.00627572181209666 1 1 1 1.02489427356329 Sc:V_S 0.190077675220835 0.167957675544125 down 12194 M527T43 527.293133388965 527.285982787539 527.295140549828 42.698 40.558 47.459 23 23 5846 9140.484375 6980.25813333333 10073.3341463415 5158.36313333333 8808.01405714286 4113.3518 11184.459 11544.5063529412 8976.36111764706 12024.108 8334.84167857143 6960.14882352941 10495.0411764706 7441.0525 16160.16 20241.1553684211 8052.62125 5658.68684210526 15207.35775 7729.74642857142 4280.85942857143 6413.72780528821 2822.5265 4882.01186206897 5803.31700942096 7505.95405340195 [1090][M+2]+ 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M527T476 7.21153388443684 5.90470583646363e-06 0.00216450216450216 0.000105460896155548 0.00627572181209666 1 1 1 1.31087685101275 Sc:V_S 0.376215945287648 0.0785472464153543 up 12171 M527T476 526.975517807991 526.973909725757 526.977943212874 476.492 459.555 488.048 31 24 42867 55909.637142857 16289.2554532565 29116.024 80517.3494799999 43440.473875 107072.131115385 322453.802 256291.294727272 394663.67075 367494.023225807 323327.328695652 512889.123702703 610493.770422222 174443.124761905 62081.2072727272 30696.8837837838 17656.292578125 58426.9335416666 31837.7496363636 40360.1115000001 289672.102095238 249635.772299999 226001.700800001 184320.557333333 188209.558695652 223050.908086956 [1093][M]+ [M+K]+ 488.008 120 22 218 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M527T477 120.336489527313 1.20631517903414e-05 0.00216450216450216 0.000170664948911752 0.00627572181209666 1 1 1 2.37665250433087 Sc:V_S 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 7.15475817279548 6.9107409507319e-05 0.00216450216450216 0.000566989402356978 0.00627572181209666 1 1 1 1.35908784807432 Sc:V_S 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 9.53866957077553 0.000726532884576232 0.00216450216450216 0.00303392858511408 0.00627572181209666 1 1 1 1.63204991079664 Sc:V_S 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 5.27092978787076 0.00101552547271869 0.00216450216450216 0.0038802512131146 0.00627572181209666 1 1 1 1.15562328131611 Sc:V_S 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 - -
M528T33 37.1089445812458 0.000110445514775658 0.00216450216450216 0.0007820014113411 0.00627572181209666 1 1 1 1.74121859635737 Sc:V_S 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 7.73221735643867 6.89554005289673e-06 0.00216450216450216 0.000115590012273598 0.00627572181209666 1 1 1 1.2067017832782 Sc:V_S 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 - -
M528T455 6.03604848778534 0.00603717796960073 0.00216450216450216 0.0153250773057386 0.00627572181209666 1 1 1 1.15553972394311 Sc:V_S 0.462407995425657 0.267229706364172 up 12204 M528T455 528.160408893224 528.158534099649 528.161809666707 455.1085 440.315 467.995 42 26 132289 59780.6579999998 176560.418076923 281500.163384616 80820.4997727272 78688.2449166666 40058.6026666667 142443.685 305428.121842105 287929.681000001 254068.34675862 255711.449999999 132108.3756 341335.700387097 530139.232105264 156088.869230769 65792.4156249999 69652.1250000004 91157.2254166667 35900.7507692308 44892.6220833336 2863386.11122759 587494.148571429 382395.096000001 1151852.94067442 405819.062499999 369536.123076921 [1095][M+1]+ 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M528T480 8.20830424629307 0.000165393146589998 0.00216450216450216 0.00104575230085605 0.00627572181209666 1 1 1 1.41397784704899 Sc:V_S 0.405436657989902 0.0986334124837064 up 12197 M528T480 527.977236433598 527.975685042726 527.98020819707 479.629 462.603 493.557 33 26 15479 32186.1070645161 8237.63358333332 12690.5172413793 24935.7799999999 29218.1275 38472.8390909091 136817.133714286 125650.756153846 157284.54 162898.113685714 120824.256695652 283833.26976 203983.900111111 71239.3527272726 23497.876 10307.6521428571 5896.71693750001 27379.4524137931 16615.41 16323.3311111111 185517.409 95749.8119499998 87307.5672000002 63903.9123333334 77133.58 85648.1106249998 [1093][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M528T485 8.11103132422644 1.54843760847835e-05 0.00216450216450216 0.000203180591103571 0.00627572181209666 1 1 1 1.46855805171657 Sc:V_S 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 0.0389349598672495 0.000170629018417173 0.00216450216450216 0.00106877217343138 0.00627572181209666 1 1 1 1.93916481447131 Sc:V_S 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
M529T319 11.6676242980936 0.00412374195545229 0.00216450216450216 0.0113400016275909 0.00627572181209666 1 1 1 1.29289485350919 Sc:V_S 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
M529T407 4.18401215894995 0.000866774346457263 0.00216450216450216 0.00344135955725852 0.00627572181209666 1 1 1 1.24228765741491 Sc:V_S 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
M529T419 0.218841849633793 9.39488876218336e-06 0.00216450216450216 0.00014297506287147 0.00627572181209666 1 1 1 1.35442753354236 Sc:V_S 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 6.5045190909577 4.62243131962056e-07 0.00216450216450216 2.1770045629519e-05 0.00627572181209666 1 1 1 1.28944799753161 Sc:V_S 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 - -
M529T442 0.30551692458416 6.70212019009249e-05 0.00216450216450216 0.000556868035865141 0.00627572181209666 1 1 1 1.13216846594251 Sc:V_S 0.204453244838022 0.058938107245906 down 12239 M529T442 529.306799300721 529.303551022791 529.309625466334 442.084 440.118 444.117 17 17 2483 3502.06026611328 6588.4924137931 7203.91605555557 19096.2472857142 10758.4622727273 5751.38750348772 5977.52244444445 8706.33718181815 9360.54482758618 9718.92483193534 11444.3797179487 7056.239 7852.40916666669 8990.25031034483 7036.43307692308 11804.736375 11694.1018235294 8994.0752413793 11706.9505 7612.39671428572 5355.46789550781 4620.26665129485 4629.32336877894 6869.73528462071 4763.24858445388 4999.47634418194 31 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M529T451 4.33746160019509 0.00292811647078483 0.00865800865800866 0.00868953319298822 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.09604453303891 Sc:V_S 0.421931473755131 0.259100964986547 up 12226 M529T451 529.162126904533 529.152302261989 529.163911674777 450.8575 440.936 464.178 42 26 101601 18088.2985833333 82473.2283950617 19815.4199999999 24118.8145 35901.6127903226 11624.6768181818 74294.6358749999 72042.1852499998 76996.1648181819 50411.3142857143 49286.6099999997 64607.43375 149565.047466667 109634.018482759 26994.54 14459.803 53691.3792 42995.8117307692 11881.2923076924 22647.5602 224620.715172414 468549.941052633 93304.8777692309 269638.192447369 71010.1291818186 187419.287 [1095][M+2]+ 29 4 164 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M529T478_1 7.66596573981559 0.000180499558139357 0.00216450216450216 0.00110932216677701 0.00627572181209666 1 1 1 1.35117720650373 Sc:V_S 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 20.0261793026187 2.09843465026949e-07 0.00216450216450216 1.34815826137806e-05 0.00627572181209666 1 1 1 1.87589830574193 Sc:V_S 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 4.19185484797317 0.000135962481086055 0.00216450216450216 0.000907898115209213 0.00627572181209666 1 1 1 1.02771713365114 Sc:V_S 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 - -
M530T158 0.112932454027906 0.00349978867465018 0.0411255411255411 0.00996130344226618 0.0710421667665276 0.861111111111111 0.5 1 1.39531654176559 Sc:V_S 0.135948710144346 0.117714977029144 down 12256 M530T158 530.227825365653 530.221522273483 530.230326734473 157.889 139.351 172.832 24 21 15720 20946.2878333333 9593.25075000001 44764.5068181818 4094.55383333334 13791.3619285714 11555.80475 30968.0976956522 27052.6692173913 30615.2106666667 39518.3032222222 32902.740097561 30034.6086956522 27479.5996190476 27073.5021 67491.8459090908 83948.5130232558 110813.415916667 71287.33584375 6098.727125 144164.756321429 12958.0067500362 3143.41866666666 13173.4611521403 13367.4756703377 12805.5410707914 14206.5220194499 [1104][M+1]+ 125 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M530T215 4.68091596474411 0.000755100396924046 0.00216450216450216 0.00311717533940871 0.00627572181209666 1 1 1 1.19887390453458 Sc:V_S 0.329935684594991 0.299865317052116 up 12249 M530T215 530.154516932507 530.152747584696 530.156167110924 215.049 210.947 229.171 21 20 4897 4009.45373684211 2119.6075 4326.09230769231 2644.481640625 2896.23040561018 11054.7330172414 3983.23526086957 10213.4269090909 10393.6062608696 13055.4664390244 10166.7109090909 10573.1034782609 9027.27695652174 15347.1023529412 5022.97047619048 2742.14645911907 5933.4665 2604.82097625732 1200.28312276204 3701.34828 10458.4809134347 17333.472 40810.3658536585 33238.3420384616 16152.2525 41402.3107164179 [1094][M+3]+ 69 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M530T408 0.229709304389167 0.0043504854638637 0.00216450216450216 0.0118427084044097 0.00627572181209666 1 1 1 1.14980583403348 Sc:V_S 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 - -
M530T425 3.70074095490046 3.26834561156312e-06 0.00216450216450216 7.2638826758313e-05 0.00627572181209666 1 1 1 1.08895395076832 Sc:V_S 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 13.2430891698843 3.12857702200008e-09 0.00216450216450216 1.11462666811076e-06 0.00627572181209666 1 1 1 1.75757751756132 Sc:V_S 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 5.35458618665989 5.4000484136101e-05 0.00216450216450216 0.000476281839450968 0.00627572181209666 1 1 1 1.27321620574541 Sc:V_S 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 - -
M531T161 0.0805479952314209 0.0065374736491226 0.025974025974026 0.0163569009773855 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.34425573739736 Sc:V_S 0.26909966154314 0.223861916591018 down 12280 M531T161 531.276753671798 531.270605845478 531.281328995157 161.325 149.618 175.305 23 20 39827 6785.72051851852 11458.1603513513 211553.16554902 6000.23776915015 2147.95525 3953.00194444444 69983.4087000001 117025.710882353 128610.156292683 65244.69 108350.663333333 135927.66375 128263.045769231 83407.0305357142 434937.542647059 154106.234545455 386572.08 334349.245333333 8411.45294444444 328623.933823529 7819.20914883084 8917.84571875595 71251.2573266931 12513.0044494629 10326.3641190962 29621.3068148148 [1107][M]+ 33 6 458 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M531T197 3.12483669452488 1.11094826933954e-05 0.00216450216450216 0.000160854911362376 0.00627572181209666 1 1 1 1.13649845267301 Sc:V_S 0.162393583972981 0.0131910378619625 up 12272 M531T197 531.182327300535 531.179560672456 531.18426174925 197.395 189.844 206.289 17 16 5385 20002.44 9159.53902816772 15531.8232125675 11598.2422337388 12449.2305263158 9432.24999999999 15616.6235555556 26284.4104545455 25980.5338989258 24728.6082352941 22381.4852988503 27277.0258378378 26289.5939 23182.7977193197 11079.6868478261 8473.23445161291 5728.32493750001 7752.66322905442 5533.3514117647 11218.4010998956 31833.4658461539 31987.3784037272 28026.8248333333 22577.545501709 39983.86125 38328.5334444445 116 11 104 TRUE TRUE 0 0 1 0 - - - - - - 1 curcumin monoglucoside CPD-6622 2 Curcumin;Gibberellin C17749;C04070
M531T477_1 0.28071364114877 0.00594846909157481 0.00865800865800866 0.0151474759535232 0.0193705438234458 0.944444444444444 0.75 1 1.07189942966753 Sc:V_S 0.557044485164373 3.29965089820148e-07 down 12262 M531T477_1 530.902174851354 530.898327223626 530.904398394116 476.8745 467.4 501.563 16 16 1506 4505.556 508.821063571506 4077.62432432432 2466.20555114746 3820.53010728624 8110.62444444445 580.003875000004 2311.446375 2844.1887656764 2452.70210266113 3559.36083333333 1880.46333333334 1284.89653846153 4883.74695652173 2122.75095568205 1120.6682434082 1161.59467909071 2983.82941176471 2207.99555555556 2663.39588235294 2386.2315 1802.64 1299.87217953331 407.281917796415 1205.51333333333 1485.40233333334 [M+2K-H]+ 453.986 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M531T477_2 8.21840682861831 5.64488655106893e-05 0.00216450216450216 0.000490384812533365 0.00627572181209666 1 1 1 1.41978334686845 Sc:V_S 0.397279979568387 0.145814551871517 up 12264 M531T477_2 530.973881243969 530.970380295456 530.978512357874 477.141 472.936 485.407 17 17 3144 4113.73421052631 1087.31160481771 1448.67170832707 7847.844 4628.71133305476 8416.30119354838 7911.88290000001 15764.7811875 13211.4739047619 17644.4143448276 17856.919 26142.285 22686.0920882353 8262.79826086957 3513.66348266602 1105.08476798765 939.088745117188 2290.43619973319 1117.38694736842 3818.28622436523 30475.0362771084 13311.75965 11970.315027027 16683.1769256592 5623.56882352941 10283.244125 [1093][M+3]+ 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 ITP ITP 3 ITP;dXTP;Novaluron C00081;C01348;C18875
M532T162 0.100516415289722 0.0137103409587589 0.0411255411255411 0.0295224319875694 0.0710421667665276 0.861111111111111 0.526388888888889 1 1.18880373961503 Sc:V_S 0.239726910346305 0.234981982953858 down 12297 M532T162 532.279727558824 532.276302138358 532.281251088113 161.6275 150.973 165.482 18 17 11573 2912.7295728411 1012.56533333333 65244.192 2805.0429568407 1861.48271288191 1577.53117857588 46019.8116595745 37531.7883513514 35398.0782580646 34032.7785714286 27464.500875 40239.782 17759.0664 33442.2507692308 167585.459716418 49573.9383333334 119811.434029412 144699.70625641 2986.63636363637 87804.28375 3865.16517384847 5814.13678425114 30162.7419607843 7228.74260358113 8141.34656793931 14253.1711578369 [1107][M+1]+ 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Protoasukamycin C21145
M532T236 3.10550299258538 0.00339176083111988 0.00216450216450216 0.00974747790062977 0.00627572181209666 1 1 1 1.01700463357291 Sc:V_S 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 404.448415856861 2.61623281845701e-10 0.00216450216450216 3.417672138511e-07 0.00627572181209666 1 1 1 2.40775660649059 Sc:V_S 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
M532T426 0.24869563568349 0.00251623987451594 0.00432900432900433 0.00771607517075742 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.17499666002172 Sc:V_S 0.112605010245247 0.0915258801387367 down 12299 M532T426 532.332476909131 532.329549623625 532.33484968698 426.3235 423.275 427.08 24 24 8158 11518.1525333333 5713.90035714285 3597.43999999999 5496.71384615385 7618.11786666666 6524.19299999997 9366.57857142857 9747.55328571426 9907.23788888891 7427.41363636363 9523.3125 8581.36849999998 10501.3883333333 10338.944 15232.2637142858 11427.1642456055 29958.3738666666 10346.84475 3833.96749999999 14716.7470588236 5341.03200000001 4990.69999999997 6517.24415384611 3868.65526315789 5389.62407892401 4992.98590909093 20 2 69 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M532T447 2.85276014998784 0.000688585459086343 0.00216450216450216 0.00291736909638852 0.00627572181209666 1 1 1 1.0171551522734 Sc:V_S 0.109521258454654 0.106573351123326 up 12289 M532T447 532.153118159507 532.150158529056 532.156652909309 447.367 437.826 450.495 18 18 3096 6183.96807142857 6801.48846153847 8713.32874999998 3415.40033333334 4651.52454545456 2466.80142857143 7199.60117647061 5495.0387857143 6573.273 6713.6975882394 5485.02644566127 6205.18016357422 5191.61991984049 6161.91999999998 2410.607 2109.32507692307 3761.18571428571 3479.38888888889 1944.43090820313 2897.05253846154 18989.02775 11555.2481176471 8659.85516357422 14541.9883333333 5733.68138122559 7183.47385515486 [M+NH4]+ 514.124 28 4 44 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M533T193 0.141674379364217 0.024860483324497 0.0649350649350649 0.0481602739242233 0.102861972304171 0.833333333333333 0.5 1 1.13146684991442 Sc:V_S 0.200852999659927 3.29585968508479e-09 down 12317 M533T193 533.292006311133 533.287591965506 533.297977528023 192.52 171.543 197.52 17 13 4486 2323.39368421052 1973.6126083374 9238.54952380954 1793.24036046078 1448.50228347778 2022.52 14498.6651304348 10197.5881607056 8665.58715177837 8969.07314336868 9024.32705906459 9642.09343755813 13657.41 9582.80406896552 60651.5644067797 13876.515 25592.9866071429 20922.6950526316 1231.1951751709 12505.9386666667 3534.0406539917 4502.64585474918 4964.08167034647 2804.33294117648 6235.7316 4000.83790016174 76 4 16 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Triamcinolone;Makisterone;Makisterone C08185;C08829;C16874
M533T252 18.6211594136739 0.000387929107804005 0.00216450216450216 0.00191231971507408 0.00627572181209666 1 1 1 1.53698508609772 Sc:V_S 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 24.4794887472677 0.00027079931302032 0.00216450216450216 0.00147397570517588 0.00627572181209666 1 1 1 1.84065857824324 Sc:V_S 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
M533T314 0.157006100427791 0.00319202919858818 0.00865800865800866 0.00933317266545666 0.0193705438234458 0.944444444444444 0.75 1 1.29562992989253 Sc:V_S 0.504214835404298 0.132754050647138 down 12316 M533T314 533.283970026997 533.278840754948 533.291578817659 313.614 310.414 316.93 13 13 4443 4749.42536376953 7558.45086669922 8990.73027777779 5700.219375 3619.12155914307 2453.85302978516 6177.15744000001 8166.23107910156 9446.77387500002 13072.1211428571 16513.9534594594 3182.6125882353 5520.61741176471 14484.1196296296 19539.3030508475 9346.99255555554 27820.20625 9322.99113043479 2006.70079770296 15503.9076 5386.66273034137 9990.619275 6743.4849357605 7820.36221976902 6702.46536254883 4469.11867553711 [M+Na]+ 510.294 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M534T252 14.9553155457437 4.02940318881729e-05 0.00216450216450216 0.000392491245160935 0.00627572181209666 1 1 1 1.58565642674949 Sc:V_S 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 34.2857096829171 2.48260528920565e-06 0.00216450216450216 6.04306219155091e-05 0.00627572181209666 1 1 1 1.85201987160885 Sc:V_S 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 - -
M534T472 0.228867871511901 3.42272364427038e-05 0.00216450216450216 0.000349921407701625 0.00627572181209666 1 1 1 1.29041474016201 Sc:V_S 0.261232380370302 0.0309194942496651 down 12324 M534T472 534.239479696277 534.237225144372 534.241757343715 471.889 464.127 475.336 25 25 5428 16424.8553846154 12463.2155 10684.1723333334 7756.09312499998 5477.85 11820.8109090908 9508.58175 9794.97779104478 10484.8672727273 9278.11178571431 10728.918125 6220.4263671875 5625.74999999998 12679.220125 8225.8328 8899.95645000001 12951.6268421053 13147.6842105263 3811.5 11031.375 6194.05225 3733.128 3311.53581818182 3620.71585714286 5657.97647058823 5860.1025 137 2 81 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M535T160 6.25669884880188 0.0127393202781921 0.00865800865800866 0.0279172765164408 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.09806662590125 Sc:V_S 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 - -
M535T257 5.14454106236475 0.00141079519970562 0.00216450216450216 0.00494830523954026 0.00627572181209666 1 1 1 1.25739530722594 Sc:V_S 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 12.6513053302902 6.61526432544056e-07 0.00216450216450216 2.62755617142583e-05 0.00627572181209666 1 1 1 1.41638224351594 Sc:V_S 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 10.8393384692117 0.000615679445923021 0.00216450216450216 0.00268791059996917 0.00627572181209666 1 1 1 1.39776370081587 Sc:V_S 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
M535T320 0.262336477051394 0.00221075406552626 0.00216450216450216 0.00697392958100141 0.00627572181209666 1 1 1 1.12826912695739 Sc:V_S 0.374107443891215 6.23241018711962e-08 down 12336 M535T320 535.095182992687 535.08664971136 535.098474587362 319.579 306.027 321.616 25 24 38956 14404.75 34549.0242857143 17886.7138235294 21117.184 22230.8720000001 22604.1705882353 30309.1314666666 38759.9258333333 27380.8727647059 20971.1156470588 16591.15 32628.8781428571 27097.525 8055.75714285711 56353.0904999999 31820.4924615384 133584.98 47564.188 23444.7936842105 39752.3188461539 10626.977 4843.33333333333 8695.39595540364 14969.2728888889 9403.39483963816 3412.90906666667 [1114][M]+ 25 2 217 TRUE FALSE 0 0 1 0 - - - - - - 1 indol-3-ylmethylisothiocyanate-glutathione CPDQT-434 0 - -
M535T322 0.151242853060044 0.000752361964898385 0.00216450216450216 0.00311147281470028 0.00627572181209666 1 1 1 1.28892545969754 Sc:V_S 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
M535T333 0.222876029560558 0.000340599951195914 0.00216450216450216 0.00174181664037983 0.00627572181209666 1 1 1 1.2513160312254 Sc:V_S 0.16651375859675 0.163220711678404 down 12334 M535T333 535.017805420413 535.014867484323 535.021150533422 333.005 318.736 336.653 20 20 4784 9888.1632 3296.47628604665 4690.38600000001 1284.7644 3253.91660054525 3404.94094736841 5068.7725 3994.89093749999 4349.79706666669 6043.93246153847 3938.19921428572 4437.54411111113 5797.45263157895 4514.874875 10599.7484210527 5680.34000000002 3672.02812499999 10982.0475 6097.86862500001 12056.7482352941 2936.1406214097 2133.18405882353 2489.02690909091 2578.60775756836 2370.78172543174 3406.08832465278 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M536T245 14.9717863830401 0.00509828245809721 0.00432900432900433 0.0133855531174294 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.45970864483134 Sc:V_S 0.0939250920381762 2.12950521365191e-08 up 12362 M536T245 536.232427458303 536.229662875142 536.23634596874 244.5185 240.774 251.13 24 24 83115 35029.5362608696 39034.5992307693 16648.227 12444.9936363636 8644.27312500001 20466.52 57885.2493333332 66772.1564444445 75382.6082857143 66303.1775999999 69240.8639999999 72097.1246666666 63130.5899999999 70184.7816666666 4626.80742857143 1628.53363636364 8904.30190476191 9924.03747558594 8296.71284083316 5796.04409090909 306491.367142857 303347.588689655 13512.5093333333 161100.8182 22392.06464 69199.0472727273 [1118][M]+ [M+NH4]+ 518.199 62 5 326 TRUE FALSE 0 0 1 0 - - - - - - 2 leukotriene-D4;gossypol CPD66-21;CPD-9526 2 Asperlicin;Gossypol C11688;C07667
M536T316 4.45789357451654 0.000510984238878034 0.00216450216450216 0.00234948834434456 0.00627572181209666 1 1 1 1.20806339698213 Sc:V_S 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 - -
M536T345 0.0364285797743852 0.000510411036554191 0.00216450216450216 0.00234777095335196 0.00627572181209666 1 1 1 2.20770176831052 Sc:V_S 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 5.37694358712812 0.000106814182003396 0.00216450216450216 0.00076480775749935 0.00627572181209666 1 1 1 1.27800591686127 Sc:V_S 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_1 222.784573834437 8.3436510513639e-09 0.00216450216450216 2.00196541654868e-06 0.00627572181209666 1 1 1 2.37079759426141 Sc:V_S 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_2 750.90554492936 2.70180440991166e-07 0.00216450216450216 1.61244235773256e-05 0.00627572181209666 1 1 1 2.75717221877874 Sc:V_S 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 - -
M536T503 0.107007388198636 0.000266626918744654 0.00216450216450216 0.00145733737037699 0.00627572181209666 1 1 1 1.57702232363448 Sc:V_S 0.233154905687878 0.0977566641248624 down 12358 M536T503 536.180128012208 536.178843179591 536.182139231566 502.569 500.397 504.477 19 19 17079 9329.36375000004 10698.7565 8234.53676923076 7320.09199999999 6768.34888888889 6426.18877777776 10661.3269333333 10167.9872500001 8898.68000000002 6997.69321428573 7786.03615384621 4539.72083333335 7935.65964705885 9795.03579711914 14093.6351111111 14133.5215 40727.2230555556 8650.79966666663 7095.7986666666 29642.3006000001 4649.03859165737 3031.66821289062 5072.29495811462 3101.71101888021 4804.34913635254 3632.40333938599 [1117][M]+ 142 5 49 TRUE FALSE 0 0 1 0 - - - - - - 1 (-)-medicarpin-3-O-glucoside-6''-malonate CPD-4123 2 5''-Phosphoribosylparomamine;Medicarpin C21260;C16224
M537T242 12.8583524512359 4.78444642639806e-06 0.00216450216450216 9.23657416012511e-05 0.00627572181209666 1 1 1 1.54962727527192 Sc:V_S 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 15.7992500651444 7.28702704708603e-08 0.00216450216450216 7.32252794808465e-06 0.00627572181209666 1 1 1 1.75094470716163 Sc:V_S 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 4.94645747759018 8.60402516669039e-05 0.00216450216450216 0.000658149146940657 0.00627572181209666 1 1 1 1.1739665906372 Sc:V_S 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 - -
M537T322 4.00312736849523 0.00115303197169559 0.00216450216450216 0.00426027557863768 0.00627572181209666 1 1 1 1.12620147924957 Sc:V_S 0.222702961584921 0.202725580974954 up 12379 M537T322 537.191623016081 537.187688470668 537.198037492487 321.7855 308.074 325.643 22 20 9227 8744.26233333334 11976.922281901 8714.38815000002 9307.71818462171 3958.64615384614 4062.37828571429 20995.0558723404 14775.3494736842 17265.1376800001 14326.9097222222 10738.68 19277.6848421053 14242.1816842105 11264.5604444444 6282.55935668945 6659.947 8012.82696533203 2282.79555555556 4924.09588802562 6454.4438917372 18280.2088666666 13480.0210526316 24600.7999999999 49553.3563636365 45753.3470270271 25946.1355 [M+CH3CN+Na]+ 473.168 25 6 28 TRUE TRUE 0 0 1 0 - - - - - - 2 (6S)-5-formyl-tetrahydrofolate mono-L-glutamate;10-formyl-tetrahydrofolate mono-L-glutamate 5-FORMYL-THF;10-FORMYL-THF 3 10-Formyltetrahydrofolate;Folinic;Raloxifene C00234;C03479;C07228
M537T362 5.82859087582909 6.87092400122471e-05 0.00216450216450216 0.000565696452957975 0.00627572181209666 1 1 1 1.2460880195784 Sc:V_S 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 - -
M537T44 3.31425070770957 0.000110548419650053 0.00216450216450216 0.000782020318788008 0.00627572181209666 1 1 1 1.04235249831336 Sc:V_S 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 4.52684604585447 0.000666128837767341 0.00216450216450216 0.00284477905762101 0.00627572181209666 1 1 1 1.06747450821971 Sc:V_S 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_1 152.225467499045 3.76125144245131e-07 0.00216450216450216 1.98300597349328e-05 0.00627572181209666 1 1 1 2.27702670747904 Sc:V_S 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_2 633.584777914985 1.01551627441627e-09 0.00216450216450216 6.40669260251312e-07 0.00627572181209666 1 1 1 2.62308392669721 Sc:V_S 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 - -
M537T503 0.29590646912735 0.00405286266395728 0.00216450216450216 0.0111774586770222 0.00627572181209666 1 1 1 1.07397675400878 Sc:V_S 0.277711897548769 0.247559381336373 down 12377 M537T503 537.184062731426 537.179954879186 537.185617980018 502.615 500.658 504.477 14 14 3432 2239.36000000001 2537.67230769232 1086.819 2098.83050000001 2754.29744444445 3247.66038929332 2219.3325 1800.89625000002 2941.19366666666 1199.39699999999 2198.8916015625 2286.30592698317 3094.48702725497 2741.59440964919 3225.02261538463 4028.92993927002 8371.01718749998 2162.93025000001 2093.57666666667 6845.01342105266 2594.91591852362 1596.05744425456 2999.75948893229 647.678527832031 2735.88725632888 1879.91180419922 [1117][M+1]+ 142 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M538T242 7.51208489530222 9.83345074861237e-05 0.00216450216450216 0.000722026519346014 0.00627572181209666 1 1 1 1.38000390409203 Sc:V_S 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 51.6464296404583 3.025357002508e-05 0.00216450216450216 0.000322023029261331 0.00627572181209666 1 1 1 2.02295985387742 Sc:V_S 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 0.0769266255270749 6.80358361663989e-07 0.00216450216450216 2.64793544974351e-05 0.00627572181209666 1 1 1 1.61350284829129 Sc:V_S 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 3.89205989171859 7.17247325115322e-05 0.00216450216450216 0.00058156391733661 0.00627572181209666 1 1 1 1.06341700331363 Sc:V_S 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
M538T457 0.330013216830802 0.000196250651230072 0.00216450216450216 0.00117840597881101 0.00627572181209666 1 1 1 1.10433617521251 Sc:V_S 0.208816055975682 1.36309716056117e-08 down 12394 M538T457 538.153237128108 538.150019110489 538.157086032015 456.963 451.332 466.049 21 18 6046 13971.3766666666 17122.0294117647 15431.7154666667 13660.1309090909 12235.9027038574 18645.665 20454.7070847457 21270.2104 26750.152 26047.3709090909 26827.8136363636 19764.76625 13710.4601333334 23987.0192592592 16956.8143589744 24887.5055625 17266.21725 15590.1685333334 6450.35954749066 15801.2147368421 8925.08110409691 7986.49438476562 6866.62641213157 10613.0625278639 7441.04799397786 7731.71494362571 80 6 25 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M538T466 0.149088826234352 0.000422944896206512 0.00216450216450216 0.00204379907303739 0.00627572181209666 1 1 1 1.3966172589954 Sc:V_S 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_1 104.314332931845 1.1503802545083e-07 0.00216450216450216 8.9569673193736e-06 0.00627572181209666 1 1 1 2.20977630485265 Sc:V_S 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_2 133.45916956312 4.2303317307947e-06 0.00216450216450216 8.52025304100947e-05 0.00627572181209666 1 1 1 2.40307264528164 Sc:V_S 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 - -
M539T387 3.86405238952687 0.00230825019109307 0.00432900432900433 0.00721182500576168 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.05636736633292 Sc:V_S 0.179060618120841 9.51623008545459e-09 up 12412 M539T387 539.160443896658 539.15765184007 539.163392402437 387.154 383.368 406.269 20 18 7756 5225.355 6576.15400000002 5676.70318868886 7641.02158139534 3120.91608101981 4111.55800374349 26608.9776666666 15564.37255 15738.1946842105 18539.5623809524 18240.3278947368 18047.4514285714 22338.7023577009 18213.5551578947 4776.2701851981 7256.01461538462 5759.12049357096 4576.66755260121 4388.09411764705 6810.89223529412 39686.2892432432 30210.042 9621.42345886231 27557.97156 55601.0013428573 26539.7394000001 [M+Na]+ 516.17 73 2 33 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M539T41 7.04601274188395 1.77432836252064e-05 0.00216450216450216 0.000223828096117545 0.00627572181209666 1 1 1 1.44206188094438 Sc:V_S 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 13.1409490245231 0.000825305736570361 0.00216450216450216 0.00332298614549923 0.00627572181209666 1 1 1 1.43709965376247 Sc:V_S 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
M540T32 96.2292600750323 6.04022328152143e-05 0.00216450216450216 0.000515871436943266 0.00627572181209666 1 1 1 2.25407950777108 Sc:V_S 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 - -
M540T399 10.5365004022633 6.09031195361247e-07 0.00216450216450216 2.53016952786649e-05 0.00627572181209666 1 1 1 1.66966407264366 Sc:V_S 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 - -
M540T465 2.69301494797571 2.42682292018918e-05 0.00216450216450216 0.0002775501660765 0.00627572181209666 1 1 1 1.0074185640068 Sc:V_S 0.340888358512372 0.254642271071272 up 12423 M540T465 540.123174421425 540.11749747786 540.127080245158 465.403 453.878 468.635 18 17 2834 2761.92263671875 3633.51535714286 3522.05882352941 4576.09255555556 4140.8314054054 3376.99799910836 7596.31076470585 5786.69031016032 6908.43624 7448.2344102564 7905.29571533203 3455.055 11333.1250424592 10707.9528225806 3570.50570913462 2563.76258380596 2133.07078857422 3508.65384210528 1560.85825 2668.01505263158 11049.1325365149 9696.28499999999 11324.6716666667 9257.33005555553 13537.6993243243 13681.5579047619 64 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Mezlin C07221
M541T244 16.3111265457562 0.000555286647586426 0.00216450216450216 0.00249656027368016 0.00627572181209666 1 1 1 1.61339512814697 Sc:V_S 0.0586597973644951 0.0206702464636522 up 12444 M541T244 541.188414050513 541.186602884632 541.189151742828 244.3135 241.414 251.13 26 26 488737 686062.326000001 963219.077181819 297567.00975 306522.703809524 177738.78 480648.353333333 1283795.08323809 1202497.44863636 1187682.38914286 1085175.55928571 1128513.12 1214077.80814286 1283495.97619048 1061248.716 96236.7104000001 44530.9604761905 165930.520428571 40605.6333 20432.0305263158 83541.8805000001 3214222.50047619 2707565.24199999 239089.135833334 1938103.15371428 361588.2386 1588143.70652174 [1124][M]+ [M+Na]+ 518.199 62 20 924 TRUE FALSE 0 0 1 0 - - - - - - 1 gossypol CPD-9526 5 Oleuropein;10-Deoxygeniposide;7-Deoxygardoside;Gossypol;Verrucarin C09794;C11664;C11665;C07667;C09746
M541T261 10.607928911551 0.00214310900027287 0.00216450216450216 0.00680987365302922 0.00627572181209666 1 1 1 1.3624277850967 Sc:V_S 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 0.14087889361431 0.00420364072082009 0.00216450216450216 0.011528389072704 0.00627572181209666 1 1 1 1.40045844430062 Sc:V_S 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 - -
M541T461 30.5330032512811 6.72317407098917e-08 0.00216450216450216 7.06409658112608e-06 0.00627572181209666 1 1 1 1.83765517173681 Sc:V_S 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 - -
M541T468 3.57941737034936 3.60856446312786e-05 0.00216450216450216 0.00036287940018731 0.00627572181209666 1 1 1 1.13531066765674 Sc:V_S 0.6394082060871 0.228085960485685 up 12436 M541T468 541.110140931914 541.107451547625 541.118599238859 467.676 448.366 480.667 20 15 4101 2939.79664248512 8967.18157142855 7028.76236000002 4328.89676180753 3472.81860351562 3288.76621246338 5901.08019047618 4379.1541 6172.24843444824 6100.63594665527 6914.84008695654 8439.35378947368 21127.14825 15636.8193548387 4548.32000000001 2079.05319346552 4447.91552734375 3284.07878571429 2275.39523460751 3383.01960100446 25235.9103333333 31640.1203333333 18213.3448636364 34650.1474468085 19725.552 17379.2457142857 [M+H]+ 540.113 37 2 17 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M541T502 0.162820283084231 0.000402850168174491 0.00216450216450216 0.00196690590831707 0.00627572181209666 1 1 1 1.3894895996021 Sc:V_S 0.133663603402229 0.130992633579169 down 12439 M541T502 541.136243811936 541.133103682422 541.137814911952 501.73 495.671 504.047 20 20 47777 28594.8857142857 39818.0778947369 40597.87448 14912.823625 15523.1175880432 13335.2314668543 33435.9458888888 21967.4247058824 23440.122 23397.547368421 25636.8421363636 25715.1738461538 28874.5344 27188.9782692308 36613.5656842105 57230.8274000001 133560.727 37014.5842105263 19077.0346666667 81631.0226666666 20526.899882353 22784.2753633198 14426.4235153198 5402.10659179687 13484.8649999999 9015.03251266479 [1123][M]+ [M+Na]+ 518.147 58 8 199 TRUE FALSE 0 0 1 0 - - - - - - 1 (-)-medicarpin-3-O-glucoside-6''-malonate CPD-4123 1 Medicarpin C16224
M542T244 15.7418242103363 0.000424042459204055 0.00216450216450216 0.00204709407326811 0.00627572181209666 1 1 1 1.60281926998047 Sc:V_S 0.0926542140178023 0.0311484931470467 up 12464 M542T244 542.191351143434 542.189567563371 542.193168876128 244.369 241.414 251.13 26 26 139584 178577.771428571 259224.065181818 78331.3896000001 78900.0883000001 49431.9552631579 128194.34 359284.193142856 337221.446846154 334209.033428571 284149.887857143 294791.84 330339.219857143 379270.744680851 296034.966818181 25704.7716666667 12738.4356 44784.1614 11555.358 5875.824 19529.5388888889 840006.409090911 721301.710499998 70927.2887192982 512216.2962 98331.3923000001 412050.460869565 [1124][M+1]+ 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M542T275 0.157973085184197 0.00203944390752095 0.00216450216450216 0.00655383471149546 0.00627572181209666 1 1 1 1.27377857882677 Sc:V_S 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 - -
M542T320 0.158786894423715 0.000756546902399087 0.00216450216450216 0.00312205052000915 0.00627572181209666 1 1 1 1.35724560485205 Sc:V_S 0.503228177526907 1.50398800098284e-07 down 12458 M542T320 542.117024492328 542.11347722616 542.120531283916 319.637 313.131 322.346 22 22 89078 22995.2523076923 62574.85 17184.0426428572 28621.8705882354 35213.3415384616 32345.7908666667 83979.7141666665 102460.772689655 54749.1289473684 35963.0763333333 30953.3666666667 70727.3821739131 53009.0756363635 15139.6471851852 129909.952199999 84237.0776470588 329224.353157895 101242.493333333 38040.356 56102.5563157893 13760.5828800201 10014.3310526316 6341.71531407973 14154.079668045 4836.76601813821 14323.9008 [M+H]+ 541.107 25 4 256 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M542T35 14.1754647574752 0.0036570608237364 0.00216450216450216 0.0103083347170148 0.00627572181209666 1 1 1 1.84053704256794 Sc:V_S 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
M542T445 0.35266048760697 0.0019284137482143 0.00216450216450216 0.00627348102870934 0.00627572181209666 1 1 1 1.07762538345667 Sc:V_S 0.16370368704441 0.0820740195895973 down 12457 M542T445 542.066840102643 542.06401018782 542.068379437999 444.908 438.976 448.037 25 25 4710 10110.8253461539 9990.79535294118 14520.864 14453.4888 12660.9255 8490.68547619048 16463.0721052631 11805.5503125 12861.9132631579 10442.2288235294 10948.305882353 10069.2740416667 10221.4683529412 11318.7339473684 9714.43684210525 9300.255 17709.3342857143 12188.8243809524 9319.50413043478 18749.2186956521 8648.6577777778 7108.81428571429 5210.90625 13482.5828888889 2907.50352941177 4421.36749999999 [M+H]+ 541.062 28 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Cyclic;GW C13050;C15635
M542T460 37.3803377647622 4.0129113943909e-08 0.00216450216450216 5.6166427695064e-06 0.00627572181209666 1 1 1 1.99423786981188 Sc:V_S 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 - -
M542T502 0.155957840253592 0.000463416845447836 0.00216450216450216 0.00218459978024467 0.00627572181209666 1 1 1 1.41037176706702 Sc:V_S 0.22859667215028 0.0849806012904229 down 12461 M542T502 542.139141823426 542.136199240684 542.140915420491 501.8915 495.671 504.445 18 18 10004 6662.71454545455 8249.73947368421 10359.8824516129 2443.51233333333 4770.69830769231 3577.10727272727 7820.02976190476 6759.32288888889 4816.19948858964 4738.50837500001 5325.7995 3758.75292290582 5041.86603927612 6661.13760000001 9046.06147368421 14482.67692 29391.5666 8458.58766666667 5843.81215000001 20222.0925925925 6909.02416666669 6931.77407836914 4322.40798950195 1391.83280639648 3947.75458272298 2576.83236694336 [1123][M+1]+ 58 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Acrinathrin C18408
M542T512 0.213098546701071 0.00853529726897068 0.00216450216450216 0.0202358318191749 0.00627572181209666 1 1 1 1.37323698550976 Sc:V_S 0.506503715096173 4.32219083174505e-08 down 12456 M542T512 542.001417266651 541.997828865378 542.005499794477 512.2115 509.678 514.375 18 18 2392 5069.97516666662 4745.73749999996 1993.31545454546 2921.53973333333 5207.46325000001 7129.4038461539 2539.13800000001 10949.0984347826 8445.95177777779 8102.92243478263 8073.73285714283 4317.51721428571 1506.95999999999 7885.99294117649 1949.19232686361 1760.70399999997 5410.56666666666 3772.43300000002 1911.62499999998 4017.63266666662 1210.56059681286 1352.68632368608 1200.35450134277 281.020947265625 1332.85696965998 268.733171735491 6 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M543T122 4.49644816930989 0.00669509920625347 0.00216450216450216 0.0166767545271021 0.00627572181209666 1 1 1 1.27793719951321 Sc:V_S 0.264876450292017 0.0792189878972016 up 12492 M543T122 543.182575942145 543.180611408166 543.185505238902 122.348 113.718 141.475 15 14 7703 6292.80799484253 4750.24371896139 3869.14500000001 4042.01809895833 5482.51108689742 6394.92287635803 30374.9637931035 28459.4062941177 18836.7544444445 16105.661 13993.74356 21124.6325581395 19624.3872 16443.4349286115 5522.7655 1682.52129364014 10058.2911514774 5738.11840000001 724.817530314128 11432.8626830157 27969.8135 67413.255 16703.7227881647 38641.1672727273 14065.8805148476 29159.8042105263 [M+Na]+ 520.193 139 4 99 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Brusatol;(-)-Pinoresinol C08754;C17529
M543T245 7.5348521177502 0.00115989230998478 0.00216450216450216 0.00427873179809624 0.00627572181209666 1 1 1 1.38014316722544 Sc:V_S 0.11316605048423 0.109536898812902 up 12493 M543T245 543.194399607993 543.190977592949 543.19746392022 244.598 241.414 251.77 25 25 28928 52552.5734545455 64581.0784 26917.9135833334 23869.2985714286 18089.4208695652 42566.5929206349 77361.3698181818 97111.045296875 71873.7781428571 69485.7623181819 69181.4666666667 77983.1727272728 79710.9090909091 66637.0456363635 9144.63926086956 5890.625 16483.9697727273 14272.7233203706 2163.00864285714 12056.7290526316 181362.988636364 166436.706130434 22156.1481481482 115258.6183 34944.6014509804 113380.345508772 [1124][M+2]+ 62 4 85 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M543T35 67.3880078104682 0.000357278717770916 0.00216450216450216 0.00181014386173683 0.00627572181209666 1 1 1 1.81839112422743 Sc:V_S 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 103.774690421435 2.55649948570805e-05 0.00216450216450216 0.000287624540224589 0.00627572181209666 1 1 1 2.07697101184427 Sc:V_S 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 0.183703628946235 0.000816017083026124 0.00216450216450216 0.00329461292758865 0.00627572181209666 1 1 1 1.29215232274749 Sc:V_S 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 7.12440480520287 0.000602930393369788 0.00216450216450216 0.00264819082730669 0.00627572181209666 1 1 1 1.21326157860813 Sc:V_S 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 26.1085219636963 5.09885841354554e-08 0.00216450216450216 6.37737003915478e-06 0.00627572181209666 1 1 1 1.79711457389503 Sc:V_S 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
M543T43_1 6.05281164324202 0.0129979193386339 0.00432900432900433 0.0283285362723017 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.3692774474605 Sc:V_S 0.074234878853327 0.0358228076528995 up 12491 M543T43_1 543.182709861307 543.178787214059 543.184259433628 43.197 40.922 48.13 22 22 9582 11012.7247058824 3184.12046153846 3913.625 3980.21866666667 2904.23076923077 10108.525125 18086.2968125 18633.5081666667 15648.8721428571 14599.63875 15164.073 16295.9626666667 16897.7685 14922.4194705882 4678.52 2705.36705928379 8109.86288888889 1566.82943276798 118.075520992279 3431.17375 37938.6855 48169.8143 5590.43076923077 24386.76505 36599.2379820347 13905.2665263158 [1134][M]+ [M+Na]+ 520.193 77 3 99 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Flocoumafen;Brusatol;(-)-Pinoresinol C18696;C08754;C17529
M543T452 13.8635342482409 2.77632503451575e-06 0.00216450216450216 6.51522024566901e-05 0.00627572181209666 1 1 1 1.65380485024632 Sc:V_S 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
M543T473 4.29279888153515 0.000933649916871266 0.00216450216450216 0.00363113532009774 0.00627572181209666 1 1 1 1.02664283871243 Sc:V_S 0.450865879998707 0.2312685953897 up 12475 M543T473 542.953102031427 542.951159517212 542.955371358105 472.642 452.656 485.473 32 25 16491 30813.2612903226 17985.932 14243.5377777777 30589.839 39032.35515 42853.7209090909 170185.08 184046.009302326 78868.9505882351 193390.280258065 174120.492324324 133797.86962963 105365.303384615 20869.8140909091 18466.9347 14638.7841923077 18958.7505 23488.7924333334 14327.40188 25059.6125999999 129624.61328 36626.9122999999 52769.2846153845 17824.1875 25091.9443478261 43774.9302162162 137 8 81 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M543T486 37.6919317277845 3.61639110288901e-06 0.00216450216450216 7.73052912666656e-05 0.00627572181209666 1 1 1 2.00432399980588 Sc:V_S 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
M543T502 3.36507836464757 0.00911347516275572 0.025974025974026 0.0213418081854754 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.00350160692956 Sc:V_S 0.525043933520497 0.116436617656917 up 12476 M543T502 542.952838803696 542.94739593141 542.955088089044 502.1335 490.67 512.246 20 15 9336 5955.29006060432 14915.7642857143 3060.05904873935 8038.0615384616 6382.36433333334 14630.3340000001 48956.9508333333 55608.1967368421 27945.4162352941 22354.1486398797 19083.5206044515 25926.5648 34996.8993103448 5327.31950378418 5410.63371428569 3981.62006835938 18852.7063636364 2521.10999999999 5872.64847092401 6907.55187059485 24881.2714599609 18934.9875000001 6389.99779546829 8923.88493919373 15950.48378125 16602.5952857142 58 10 100 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M544T245 4.12046673727537 0.00788943614885687 0.025974025974026 0.0190464272694272 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.04257881140818 Sc:V_S 0.107456909434646 0.0782833572540359 up 12513 M544T245 544.196408874903 544.192872474181 544.198925525401 244.6235 241.461 263.174 22 21 5810 9117.44000000001 14105.6695625 19160.1559385102 6626.64391304347 2350.38 10094.392 17976.9816818182 19076.8835384615 19748.348117647 15386.6179047619 17183.925 21263.53 18067.6512121212 15532.2846666667 6409.09178372087 6856.40326097276 3142.738 6469.55391438802 4532.17691492151 3344.72533333333 48925.683262295 39825.20928 21028.599015625 27998.8071428571 4409.54428571428 25190.0760869565 [1124][M+3]+ 62 1 97 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M544T35 62.7927979050734 0.000408892857189373 0.00216450216450216 0.00199057379633001 0.00627572181209666 1 1 1 1.82394676928926 Sc:V_S 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 71.4211379971883 0.000281424133602767 0.00216450216450216 0.00151775391686593 0.00627572181209666 1 1 1 1.958292390767 Sc:V_S 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 25.0326583425079 7.50493260803741e-08 0.00216450216450216 7.41474728341981e-06 0.00627572181209666 1 1 1 1.75970461647036 Sc:V_S 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 - -
M544T43 4.1445925361359 0.00232858122857972 0.00432900432900433 0.00725798767349198 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.23562941717694 Sc:V_S 0.195129393704497 0.162497313635582 up 12512 M544T43 544.185341282415 544.181016541977 544.188827718257 42.637 40.922 48.13 19 19 4075 3881.57517391304 1921.696 1596.266 1173.37033333333 2409.83916759491 3438.81753846154 7230.6918 6097.40892307692 5407.77885714286 5401.542 6038.88133333333 3180.1 6049.2875 5487.59 1567.5507276535 603.074249267578 5017.95 1639.64142451567 649.734488487244 1309.03345454545 11214.3007058823 17959.0745454545 14561.2644817128 9562.80153846154 10464.2346343994 3752.26 [1134][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 Doxorubicin;Epirubicin;10-Carboxy-13-deoxycarminomycin;Puromycin;Amprenavir C01661;C11230;C12427;C11618;C08086
M544T476_1 5.28085053144023 9.5930695232887e-05 0.00216450216450216 0.000709344140788083 0.00627572181209666 1 1 1 1.23578331178846 Sc:V_S 0.454124962351273 4.82259267588919e-09 up 12505 M544T476_1 543.986217716044 543.984332224733 543.988011903105 475.599 465.205 483.473 15 14 6883 1064.55 4628.38641357422 4122.04252697173 5368.11563773777 7502.59078008478 10454.267384847 50292.5778333334 41156.3623478261 31463.9065263157 25928.42 21282.4544736842 26537.94 45102.915 5691.66184665846 5167.46381170099 2050.48302734375 6385.1878112793 5164.93405814793 3038.03138871626 5871.06964111328 36616.4480425532 31288.421111111 24998.6673709677 16592.1438928571 6769.66518518518 6503.8951764706 [1136][M]2+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M544T476_2 28.2743842663294 0.000640969454770399 0.00216450216450216 0.00276749095840455 0.00627572181209666 1 1 1 1.967463773636 Sc:V_S 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 0.158682838787411 0.00306714555468457 0.00432900432900433 0.00903091166702392 0.0108613111173931 0.972222222222222 0.874305555555556 1 1.14301559533177 Sc:V_S 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 33.440339486867 8.52522595725729e-07 0.00216450216450216 3.05582565791079e-05 0.00627572181209666 1 1 1 1.76845715161448 Sc:V_S 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 28.1108792226415 0.000557365277178082 0.00216450216450216 0.00250207848941684 0.00627572181209666 1 1 1 1.69032460675218 Sc:V_S 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 15.5190381433174 2.96539820936765e-09 0.00216450216450216 1.11462666811076e-06 0.00627572181209666 1 1 1 1.66496300252237 Sc:V_S 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 14.736432515199 2.59638906343488e-05 0.00216450216450216 0.000289065249735796 0.00627572181209666 1 1 1 1.72447379000438 Sc:V_S 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 - -
M545T473 10.613781571534 0.00304037568007897 0.00216450216450216 0.00895882127084923 0.00627572181209666 1 1 1 1.45695761853745 Sc:V_S 0.500284284424336 0.269943277647205 up 12523 M545T473 544.9524299903 544.950670141973 544.954941260113 473.453 459.555 485.088 17 16 7125 6521.45486450195 3867.1367368421 3915.07894736841 5178.85471062911 7979.29733333335 12781.5126153846 48922.394888889 29666.0217586207 18313.8564705882 34985.06784 14318.8954736842 33150.0037037037 21171.4179999999 7019.99722222222 4328.176 3579.21382500001 3775.70498657227 3559.68600000001 2535.6974029541 5023.28950098941 44873.9788010541 4318.35745454547 10935.6271071429 37169.2046890259 23330.8192698161 24879.3830951891 [M+H]+ 543.951 [M+H-2H2O]+ 579.976 115 1 163 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M545T479 9.72666954864317 1.95927494048408e-06 0.00216450216450216 5.17978067776251e-05 0.00627572181209666 1 1 1 1.50765624434797 Sc:V_S 0.397076457040357 8.9577612289342e-09 up 12524 M545T479 544.985702785 544.982151813237 544.988721292565 478.9645 472.306 503.255 28 24 9835 11296.6567446808 2721.49230000001 4759.79174072266 14540.7282564103 7945.03125 12780.2222222222 82087.4515348837 56780.4159999999 52404.160952381 59263.107652174 48825.8038095238 59541.6902380951 101915.1545 19279.0400909091 8494.15833333332 2502.63792682516 3559.35263157896 6573.8060869565 4646.36678571429 7018.63551724139 94939.4275942029 62721.627107143 33396.7382173914 33110.6834444444 25788.7 29502.6575199999 120 1 133 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M546T34 58.3010163302497 0.000981150805609148 0.00216450216450216 0.00378085546428933 0.00627572181209666 1 1 1 1.76186098022024 Sc:V_S 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 13.6416608396712 0.000305724184728014 0.00216450216450216 0.0016220213176206 0.00627572181209666 1 1 1 1.56366140331044 Sc:V_S 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 - -
M546T425 10.9504208028904 1.03313455271009e-08 0.00216450216450216 2.28182910473763e-06 0.00627572181209666 1 1 1 1.52534890567955 Sc:V_S 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 11.9866493229756 8.21726626097891e-06 0.00216450216450216 0.000129783635013725 0.00627572181209666 1 1 1 1.65659157606482 Sc:V_S 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 - -
M546T476 11.1946167042653 8.7690776686899e-05 0.00216450216450216 0.000667733459525824 0.00627572181209666 1 1 1 1.57912416827343 Sc:V_S 0.320930553300951 9.4157604786614e-09 up 12544 M546T476 545.986570422714 545.983994513425 545.990311237087 475.831 456.372 484.726 20 18 4359 3831.34784864343 1524.39801534017 861.514942998471 5145.42912 3278.51099561608 6325.06997813349 28746.4024615385 23624.0946666667 26859.108925926 28395.8306666667 21702.5508 27569.7741666666 39349.028 9633.86947368422 3986.4334090909 763.73779296875 1241.38027121804 2164.87875 834.434142857148 3678.81428571429 34317.0122727273 22025.0012857143 13500.045 24048.0481828962 12860.1636363636 10752.765 [M+H-2H2O]+ 580.992 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M547T212 4.08461187471507 0.00733169610234852 0.00216450216450216 0.0179170133185017 0.00627572181209666 1 1 1 1.21819385104443 Sc:V_S 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
M547T248 5.16213149499338 0.00128503208995773 0.00432900432900433 0.00461175893822741 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.28950560517141 Sc:V_S 0.170556709785152 0.118893240235107 up 12573 M547T248 547.198237622169 547.190004775034 547.200045804581 248.3655 242.43 253.32 14 14 15767 20583.7126306604 14255.638785729 32635.6930072021 18809.1111111111 27966.5682983398 12334.47 47679.016 31920.6158181818 45059.496790568 36540.485 37782.2442105263 36090.478 44815.7072314453 51212.6928369141 14110.614659236 5964.1475 16275.1713423295 12951.8004871715 9643.64038218623 9279.34883333333 143219.834815217 113323.359136167 120982.874166667 24286.236 111439.975333333 70581.2914285714 [M+Na]+ 524.209 94 4 102 TRUE FALSE 0 0 1 0 - - - - - - 1 deacetylisoipecoside DEACETYLISOIPECOSIDE 0 - -
M547T34 9.51451692845991 0.00171104603424043 0.00216450216450216 0.0057406413194051 0.00627572181209666 1 1 1 1.32725320527367 Sc:V_S 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 67.2551601148292 0.000180444235894946 0.00216450216450216 0.00110932216677701 0.00627572181209666 1 1 1 1.80938210431042 Sc:V_S 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 38.9350545575297 0.000468519658470513 0.00216450216450216 0.00220247326055091 0.00627572181209666 1 1 1 1.70622231592431 Sc:V_S 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 9.65598455449269 1.37338341606317e-05 0.00216450216450216 0.000185139300415537 0.00627572181209666 1 1 1 1.51594066533804 Sc:V_S 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 7.4453089791611 8.75278064814364e-07 0.00216450216450216 3.09959162892243e-05 0.00627572181209666 1 1 1 1.48276658057948 Sc:V_S 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 117.81385779608 0.000280519436383722 0.00216450216450216 0.00151565579667437 0.00627572181209666 1 1 1 2.41654400796496 Sc:V_S 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 24.5179650771161 2.87371220545515e-07 0.00216450216450216 1.67258586136318e-05 0.00627572181209666 1 1 1 1.790911767109 Sc:V_S 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 - -
M548T196 0.14559262571957 0.00118331752262954 0.00432900432900433 0.00435030147390729 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.38009459724128 Sc:V_S 0.213469211309313 0.198474378645149 down 12603 M548T196 548.415933532907 548.412578066015 548.418247364694 196.195 184.166 201.756 29 22 4113 3231.209 4201.73522222222 9308.38702702702 3020.0346 7309.793 1134.31230769231 5720.61582608696 4741.43681818182 5085.152 6866.08363636364 5415.31421052632 7076.17633333333 3880.07599999999 4192.62315789474 8753.09323809522 25264.9741666667 4315.18306382979 2873.7306 9315.1252173913 6336.95872340425 673.86965070452 1584.19519188291 4356.1015 1079.36117071854 1279.40616861979 1710.8 190 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M548T211 6.51149969943357 0.00205905317891481 0.00216450216450216 0.00659986047560016 0.00627572181209666 1 1 1 1.25775272704822 Sc:V_S 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 3.70438150269201 0.000218125581182146 0.00216450216450216 0.00126704666895182 0.00627572181209666 1 1 1 1.09666600244062 Sc:V_S 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 - -
M548T34 10.2542553929222 0.000358661785155962 0.00216450216450216 0.00181445206888066 0.00627572181209666 1 1 1 1.3807020909323 Sc:V_S 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 29.8179814109821 0.000471229118937806 0.00216450216450216 0.00221190045421519 0.00627572181209666 1 1 1 1.55202472692449 Sc:V_S 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 29.6880704932261 0.00118386513237761 0.00216450216450216 0.00435095416110147 0.00627572181209666 1 1 1 1.59527390417515 Sc:V_S 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 0.0541069268836642 1.91766808797869e-08 0.00216450216450216 3.46861903236392e-06 0.00627572181209666 1 1 1 1.90281916622596 Sc:V_S 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
M548T47 0.257180316531982 0.0201595564169383 0.0151515151515152 0.0404809401868392 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.13520730881337 Sc:V_S 0.266672393221601 0.131531654981978 down 12583 M548T47 547.814287270293 547.811714244117 547.817007679684 46.588 31.443 61.457 20 16 1904 2929.15368421053 0 7942.8600952381 1354.332 1967.62491246274 46.1031951904297 5299.31411764706 4676.15825420877 7583.10715789474 6005.21263157895 6700.69010526316 8346.53752380952 9497.0044 4859.10835294118 12388.7651351351 11103.296826087 1618.20642652966 2473.84 6797.50065 2584.8 475.988821847098 1097.56087754902 7400.808 87.694186561986 827.920455129523 332.318090102252 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M548T477_1 140.331596549627 5.49792685525388e-09 0.00216450216450216 1.57656404968829e-06 0.00627572181209666 1 1 1 2.31940277236458 Sc:V_S 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_2 743.941093303729 7.66866603984898e-08 0.00216450216450216 7.51337555254204e-06 0.00627572181209666 1 1 1 2.71637965944576 Sc:V_S 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 38.2739286917877 7.03777854828254e-05 0.00216450216450216 0.000573410688788342 0.00627572181209666 1 1 1 1.79093554444232 Sc:V_S 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
M549T242 0.27702300754482 0.0163493892180428 0.0411255411255411 0.0341057077779505 0.0710421667665276 0.861111111111111 0.5 1 1.00009796587647 Sc:V_S 0.394939152812158 4.37472997405902e-08 down 12624 M549T242 549.28683839303 549.284889187227 549.297065727695 242.205 221.427 249.052 25 21 5971 6199.8770912572 8274.21668965517 26217.0516666667 4705.28736734694 4885.7445 11020.0834418605 26829.1105882353 12218.998 9207.27263636363 15096.4913513514 14622.37755 13565 13431.06516 7306.13333333334 33043.545 28466.8268333333 73179.3064130435 32560.3015714286 5456.9913 37147.386627907 13843.9942985741 2601.144 11654.6688331398 6792.49149999999 7986.66717529297 13306.4841589677 [M+H-2H2O]+ 584.29 65 3 28 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M549T261 6.90545186896616 0.00172237607053522 0.00216450216450216 0.0057659383431898 0.00627572181209666 1 1 1 1.31137440308519 Sc:V_S 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 8.47593522293744 0.00229060580409444 0.00216450216450216 0.00717194472403152 0.00627572181209666 1 1 1 1.31426919183455 Sc:V_S 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 8.34889249866564 8.37749611561445e-05 0.00216450216450216 0.000646711896462765 0.00627572181209666 1 1 1 1.28616742828844 Sc:V_S 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 18.2116189590511 0.00185089863156878 0.00216450216450216 0.00609040448120744 0.00627572181209666 1 1 1 1.43251038105207 Sc:V_S 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 - -
M549T378 7.24958791669802 0.00643551393623631 0.0151515151515152 0.0161430205565032 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.22163765383 Sc:V_S 0.10614215805617 0.105256726908096 up 12611 M549T378 549.142025541944 549.135423959265 549.144080976951 377.903 374.763 385.44 15 15 24008 7935.72925607782 4707.99715909091 7017.04175220836 5832.07947649275 5645.77775878906 7110.80388677688 38822.3488 39906.9315000001 37701.8142000001 46805.1857142858 44185.3264285715 42843.2621052631 34721.1468421053 43626.2304 5189.82798549107 7246.03369279341 872.510400000006 4614.36280459449 2073.0419921875 8940.29598083496 95569.1168499999 95782.36415 8403.73411764707 56748.1357142857 10605.1666666667 37210.0742857142 [M+2Na-H]+ 504.169 [M+H]+ 548.134 [M+H-2H2O]+ 584.164 3 0 0 FALSE 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 14 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 C00492;C00713;C00883;C01835;C02160;C03367;C03661;C03848;C05404;C06219;C08239;C08243;C08251;C21454
M549T476 70.3369216894122 5.98723419130595e-07 0.00216450216450216 2.52300761244387e-05 0.00627572181209666 1 1 1 2.24219070490539 Sc:V_S 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 37.8668817604447 0.000119899676690486 0.00216450216450216 0.000831658111415954 0.00627572181209666 1 1 1 1.85502866930855 Sc:V_S 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_2 118.532323877054 1.3860805802608e-05 0.00216450216450216 0.000185627235341534 0.00627572181209666 1 1 1 2.32216884785272 Sc:V_S 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 - -
M549T479 8.20056474153572 5.74676689557784e-07 0.00216450216450216 2.4658663646463e-05 0.00627572181209666 1 1 1 1.37157434695824 Sc:V_S 0.385295045814897 7.34169802848278e-09 up 12605 M549T479 548.944739453871 548.94178711012 548.946768803917 479.401 473.575 493.941 29 26 12364 14318.6068378378 1723.1638125 5870.36092307692 10142.3511111111 17410.68 24091.924 45122.3738297873 60755.7662399999 81349.8570322582 88837.1204 69988.1677727273 88565.7257727274 124589.227193548 34339.6378947369 11678.6392105263 5532.72428571429 7148.16370909091 12779.0168333333 8331.80784000001 9064.35352941178 147357.225 64687.2588421053 53098.9160000001 38696.4134871795 40721.5249999999 58857.7671 [1150][M]2+ 120 13 630 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M550T145 54.2341195236414 4.66821427441336e-05 0.00216450216450216 0.000433321903797392 0.00627572181209666 1 1 1 2.07283158895747 Sc:V_S 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
M550T452 3.14208698024623 0.00368061796124714 0.0151515151515152 0.0103548756569473 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.00606770635884 Sc:V_S 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 31.2556499343182 2.73222321122228e-05 0.00216450216450216 0.000299373236666732 0.00627572181209666 1 1 1 1.78367546415385 Sc:V_S 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 8.70640269387668 0.000115534387070295 0.00216450216450216 0.000810464074454332 0.00627572181209666 1 1 1 1.31853429153835 Sc:V_S 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 8.80759160830302 0.000331194633575452 0.00216450216450216 0.00171393665299597 0.00627572181209666 1 1 1 1.47086713931866 Sc:V_S 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 11.7359803729523 6.68832102787922e-06 0.00216450216450216 0.000113633801047364 0.00627572181209666 1 1 1 1.64385456790039 Sc:V_S 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 10.3469659843367 0.000221702814921169 0.00216450216450216 0.00127759823671852 0.00627572181209666 1 1 1 1.51953584631528 Sc:V_S 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 - -
M553T124 0.0747721390473599 0.0149328095672892 0.0151515151515152 0.0316063882179405 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.45074017029407 Sc:V_S 0.280250261296843 0.272660805410178 down 12671 M553T124 552.944758262888 552.94329677425 552.946313921617 123.592 105.779 140.903 18 15 12720 3639.34186553955 27.0790120533534 11166.3515555555 1105.6204633015 4068.57632432432 173.169153849284 10621.8521590909 17239.6542641509 22619.3782105263 22937.7708333333 26021.2591698113 16370.298 27782.6111568627 21125.2715454545 32209.8317307692 225950.944333333 1920.29665208899 5918.4525 25794.8908695652 2585.89202880859 646.574419806985 416.682105102539 29200.0518837209 310.336987086705 242.252517700195 1349.00321171202 138 2 68 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M553T162 5.43675285660261 1.73135222796008e-05 0.00216450216450216 0.000220536382926616 0.00627572181209666 1 1 1 1.25215454952965 Sc:V_S 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 606.498303793918 9.1147103614851e-08 0.00216450216450216 7.87953306764562e-06 0.00627572181209666 1 1 1 2.62423788374273 Sc:V_S 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
M553T337 3.65709319320883 0.00167173261133857 0.00216450216450216 0.00564137781616174 0.00627572181209666 1 1 1 1.10562871091582 Sc:V_S 0.260331086098538 0.129663265119654 up 12670 M553T337 552.908397007102 552.902619650207 552.911967857673 336.848 330.022 338.987 15 14 1137 3204.66666666667 1669.04276923077 2778.68235294119 2568.41297435897 2482.44665145874 730.296000000006 3115.37777777778 2311.18027777778 2932.07363552517 3243.24668036567 2155.11138461539 3575.98791503906 2982.38689994812 1364.124 1749.9783744812 1768.00327794692 1552.49587059021 1092.437 999.465992647059 1010.68461538462 2280.44946153846 3307.2249375 3822.51550462511 4102.69685745239 5363.55208333332 4989.88285714286 [M+CH3CN+H]+ 510.864 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M554T281 0.033966912040934 0.00822306421637821 0.0151515151515152 0.0196301656836464 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.31598631134891 Sc:V_S 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_1 103.319337876304 7.19882410366505e-05 0.00216450216450216 0.00058289652194759 0.00627572181209666 1 1 1 2.10915077101161 Sc:V_S 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_2 350.3752093485 3.1309569758272e-10 0.00216450216450216 3.51935926782763e-07 0.00627572181209666 1 1 1 2.46146545831908 Sc:V_S 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
M554T417 3.03202774427071 0.000297677276955855 0.00216450216450216 0.00158720714066666 0.00627572181209666 1 1 1 1.0228887271699 Sc:V_S 0.276413421637456 0.24539827224735 up 12691 M554T417 554.14723440584 554.143222501601 554.153104883891 417.203 406.816 428.756 18 17 3271 7892.0992342631 6835.77350463867 5312.91428571429 5605.36595214844 2021.802 7328.14882324219 8500.85075 10948.7429956055 8217.30684210524 8371.84764705881 11193.2226388889 6051.59749999999 14984.865 10035.72 5850.00266601563 2962.55999999997 5058.95380946568 5649.04838235294 2636.81819091797 5195.4112294515 22942.91175 13131.9846153846 27415.1339090909 11631.0351666666 23216 25221.4454769231 [M+Na]+ 531.158 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M554T507 59.0802556324058 2.02895304242025e-07 0.00216450216450216 1.32524449554082e-05 0.00627572181209666 1 1 1 1.9675878550902 Sc:V_S 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 - -
M554T508 9.11553180492097 0.0126704342300089 0.00216450216450216 0.0278233648192408 0.00627572181209666 1 1 1 1.61916859000908 Sc:V_S 0.466973133732679 2.55459226918044e-07 up 12701 M554T508 554.462770603675 554.459923730608 554.466912962017 507.587 499.674 511.595 14 14 4185 0 0 0 0 0 0 14470.0568571429 8064.01691666666 5849.65563636364 7794.85381818179 5049.61776190477 8089.45975000002 9838.18181818182 1873.608 40.9094722972197 0 0 0 0 0 22528.7535 19154.0062962964 5809.99555555556 21983.8758059702 6096.966 8282.29999999997 [1160][M+1]2+ 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M555T158 6.75318439963939 0.00061059473773383 0.00216450216450216 0.002672105397634 0.00627572181209666 1 1 1 1.38218735296129 Sc:V_S 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 120.424676809403 1.43936140109373e-08 0.00216450216450216 2.81191896389142e-06 0.00627572181209666 1 1 1 2.28369825679147 Sc:V_S 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 48.2794009336073 1.24141598118194e-05 0.00216450216450216 0.00017416858819518 0.00627572181209666 1 1 1 2.02267726059748 Sc:V_S 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 - -
M555T329 5.10302026032756 0.00326558759095531 0.00865800865800866 0.00948690716749729 0.0193705438234458 0.944444444444444 0.75 1 1.15369497697835 Sc:V_S 0.0532605842082998 0.0523745734851144 up 12705 M555T329 555.084977302507 555.075471868877 555.08727650692 329.282 318.374 333.126 13 13 7938 2371.00287583295 2743.68395996094 5924.49752426147 643.038423426011 4773.982 1522.2919960022 7344.20899999998 8093.75100000001 7123.32799999998 7886.34834615385 7066.21026666664 7927.152 7150.79176470589 7007.59687500002 5129.61285714287 1291.38479232788 2005.36790556066 2071.4094543457 789.7353515625 2059.81248025333 29890.729948156 26377.0215882353 3905.716 17796.7624999999 5296.16253123564 12722.4961052631 92 1 27 TRUE FALSE 0 0 1 0 - - - - - - 1 formononetin-7-O-glucoside-6''-malonate CPD-4562 3 1,3-Dicaffeoylquinic;Isochlorogenic;Formononetin C10445;C10468;C16222
M555T387 12.0965122063213 7.88110822274079e-05 0.00216450216450216 0.000623960871210529 0.00627572181209666 1 1 1 1.48250534775744 Sc:V_S 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 - -
M555T466 16.7269557816101 2.1477508156979e-09 0.00216450216450216 9.35226160746674e-07 0.00627572181209666 1 1 1 1.7408791532848 Sc:V_S 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 28.320969887985 7.07786620991065e-07 0.00216450216450216 2.71056915406904e-05 0.00627572181209666 1 1 1 1.84187089730119 Sc:V_S 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 63.2056050041384 4.73891049077043e-05 0.00216450216450216 0.00043698329913716 0.00627572181209666 1 1 1 2.16934001370364 Sc:V_S 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 - -
M556T158 7.69603307738103 0.000376594479950506 0.00216450216450216 0.00186894055562601 0.00627572181209666 1 1 1 1.4149310371301 Sc:V_S 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 78.8710147937689 4.10262845155817e-06 0.00216450216450216 8.37977473189181e-05 0.00627572181209666 1 1 1 2.07549994387379 Sc:V_S 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 11.2348123353383 2.84011088130674e-05 0.00216450216450216 0.000307186601945937 0.00627572181209666 1 1 1 1.52863840053384 Sc:V_S 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
M556T465 10.7387215438385 6.08364654733357e-06 0.00216450216450216 0.000107395544229731 0.00627572181209666 1 1 1 1.5824317848941 Sc:V_S 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 69.5104623584309 4.37896833106218e-07 0.00216450216450216 2.10136859870604e-05 0.00627572181209666 1 1 1 2.10280661934416 Sc:V_S 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 - -
M557T244 23.9944039609229 6.24679347487757e-05 0.00216450216450216 0.000529895749524788 0.00627572181209666 1 1 1 1.80396499416504 Sc:V_S 0.515538391436227 3.89875663519938e-08 up 12744 M557T244 557.162038265034 557.160640641792 557.163621519149 244.1885 241.414 250.53 26 26 388036 326739.057 246979.921090909 145430.00625 145152.026 107131.275 278971.737 56747.5663499999 568629.479318181 709689.516285714 686564.756428571 741117.16 655430.961 511131.090909091 1231074.20004545 36858.9096 21048.1157142857 39704.81715 23129.79945 8429.95442857141 33135.3666666667 595333.100869566 2386608.44099999 342545.109863014 1791601.12671428 416071.054173914 1816458.87826087 [1170][M]+ [M+K]+ 518.199 62 21 350 TRUE FALSE 0 0 1 0 - - - - - - 1 gossypol CPD-9526 2 Dalpanin;Gossypol C10416;C07667
M557T261 11.2660284108183 0.00370368120038741 0.00216450216450216 0.0103998518922749 0.00627572181209666 1 1 1 1.29669577547379 Sc:V_S 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 39.6275266432542 0.00266099637875868 0.00216450216450216 0.00806530920986486 0.00627572181209666 1 1 1 1.73894490493143 Sc:V_S 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 14.3123810845934 0.00123241794719721 0.00216450216450216 0.00447760747997452 0.00627572181209666 1 1 1 1.52451736508796 Sc:V_S 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
M557T387 2.92412102413339 0.000351821037713167 0.00216450216450216 0.00179063200882845 0.00627572181209666 1 1 1 1.07755372150667 Sc:V_S 0.0771155673764007 0.0531276032964254 up 12743 M557T387 557.144773386493 557.134876880765 557.149379771416 387.237 377.405 391.357 19 19 7177 16524.5499999999 10509.4000555555 12208.52875 11376.2195263158 13838.2936363637 13834.3849411765 14690.8975 16929.1598510742 14931.1958999634 15689.9544637044 15147.173125 17623.6518088235 16637.8997416178 16954.6774925373 8114.83615789474 2890.40600000001 7597.29055555557 5524.63999999999 3349.86666666665 4115.41333333331 34405.4476318359 24219.2529253278 12212.6137407408 27054.1154426126 16356.9466666667 22263.5773684211 [M+K]+ 518.181 73 3 317 TRUE TRUE 0 0 1 0 - - - - - - 1 ciceritol CPD-8049 3 Phellamurin;Simplexoside;Rubratoxin C09808;C10885;C16767
M557T40_2 2.86881064829637 0.0124558684030763 0.0411255411255411 0.0274187689224804 0.0710421667665276 0.861111111111111 0.5 1 1.11969884660737 Sc:V_S 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 - -
M557T466 17.5024404392751 0.000118218890494908 0.00216450216450216 0.000824376924999188 0.00627572181209666 1 1 1 1.48316504993608 Sc:V_S 0.53301129552405 1.16337717618463e-07 up 12741 M557T466 557.117839305495 557.115949111153 557.119507515201 466.155 449.561 472.514 13 13 62109 3093.99126688639 7280.74749999999 4488.09645970662 3367.23859151204 3799.07350755774 2932.70571067116 11104.7002608696 50644.0470000001 55431.7540000001 56995.4250000001 49354.7301967455 90810.5769047619 119299.648 48632.7171428572 1453.20000000001 1613.7970161438 3375.43246737393 3163.07951609294 1176.6775 4941.16103108724 166885.581141881 22419.8597953103 18646.03125 19381.35405 15305.1271428572 56783.8316842105 64 10 161 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Esmeraldic C12116
M557T485 7.08011408767929 0.000138465557802129 0.00216450216450216 0.000920259786930261 0.00627572181209666 1 1 1 1.41436247756935 Sc:V_S 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
M558T244 24.5209881247416 5.01297421052961e-05 0.00216450216450216 0.000451440736793336 0.00627572181209666 1 1 1 1.81960448659334 Sc:V_S 0.506914207776307 3.13213877484892e-08 up 12761 M558T244 558.165363488172 558.163868128457 558.167678492638 244.3135 241.414 251.13 26 26 100937 88935.5232631579 66223.6036363637 40947.1840555556 41622.9233333333 28840.6610526316 78628.9349999999 21003.3331666667 153548.461136364 191711.890181818 186994.315 207196.173333333 175820.932571429 131761 330196.625181818 8937.92388888889 5752.1406 11042.3036842105 6490.17600000001 2306.854 8353.42199999999 151637.488636364 655687.926499998 96542.29609375 467979.5421 125724.059849056 506184.258695652 [1170][M+1]+ 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 5''-Phosphoribosylparomamine C21260
M558T306 11.4873470179487 0.00803779263863723 0.00865800865800866 0.0193212692808133 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.35294487914144 Sc:V_S 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
M558T445 4.19171924725869 0.00224214364444996 0.00216450216450216 0.00704648030681587 0.00627572181209666 1 1 1 1.3002264362141 Sc:V_S 0.23347466636673 0.23465030767944 up 12764 M558T445 558.238857827905 558.23283258829 558.243274194888 444.853 443.394 459.405 17 15 2712 3244.52639160156 2487.66850789388 4775.25674086351 4287.79042053223 4948.40999023438 2192.04683303833 6488.77095652172 3094.61218749999 5757.6638888889 6541.07066666665 4312.48676470589 5808.27870686849 4629.02808510638 6292.939375 2542.88 2835.7619907545 3497.31948852539 2822.60229166667 431.219600000002 3170.90863800049 11834.306070079 18871.8186666667 14133.8517037037 14500.061 12513.5446153846 21407.4610169491 [M+H]+ 557.231 28 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M558T475 6.41288197396008 4.90328703545585e-05 0.00216450216450216 0.000448273294524529 0.00627572181209666 1 1 1 1.22825050872299 Sc:V_S 0.390391494641746 0.0136257491386197 up 12757 M558T475 557.930038827066 557.923651166026 557.935447207099 474.964 452.012 492.105 19 17 2152 2382.47995605469 894.3895310622 930.580098470052 4004.539 3138.07399780273 1015.85633333334 10547.7980740741 10254.3795454545 10176.938 9227.41491666668 9471.38333333333 18826.4407692307 16105.9530434782 4771.38690476191 1353.0825 774.262279642039 708.695022583008 2242.36558333333 1034.34928385417 2181.61554972331 5991.01004263071 4827.98988461538 6512.46066666667 10003.7440645161 2975.23181818181 4735.75349999999 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M558T485 5.57873154557367 1.63303214272381e-05 0.00216450216450216 0.00021116121845691 0.00627572181209666 1 1 1 1.38780893518984 Sc:V_S 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 - -
M559T162 6.60135980985386 0.000354598889781992 0.00216450216450216 0.00180087220179995 0.00627572181209666 1 1 1 1.15212617882937 Sc:V_S 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 - -
M559T244 13.2300600903068 0.000177792805249261 0.00216450216450216 0.00109958443520019 0.00627572181209666 1 1 1 1.6240424266381 Sc:V_S 0.443421854338581 4.87936311365632e-08 up 12780 M559T244 559.163198837395 559.159037553063 559.165930454184 244.439 241.414 251.13 25 25 43298 37856.94 29452.48 23575.3695238096 19995.7043888889 17185.38 34774.2657142857 11981.002 71661.4706086956 83811.4483636364 86074.5012727273 91790.72 77865.7761904763 80314.6516415095 138312.495818182 8573.36972151899 5968.61499999999 7335.21555555556 4051.26153846154 3900.74578203474 5369.49 98684.1916986302 275648.510499999 43450.3274615384 206696.494285714 69878.9755588235 219566.165217391 [1170][M+2]+ 62 1 227 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Acrinathrin C18408
M559T262 0.222496040629565 0.000942651581792425 0.00432900432900433 0.00365767480103417 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.12530011295228 Sc:V_S 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_1 171.660173560332 5.85939229694302e-05 0.00216450216450216 0.000504786655463643 0.00627572181209666 1 1 1 2.40826636032292 Sc:V_S 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
M559T307 4.60230301066679 0.00460224289251809 0.00216450216450216 0.0123535547231359 0.00627572181209666 1 1 1 1.37258560127975 Sc:V_S 0.0894915870713001 0.0847590669990414 up 12783 M559T307 559.197824380376 559.195667025083 559.199296150491 307.2835 305.012 310.566 22 22 48861 29709.8138235294 60365.4210526316 38199.0435 25936.2315789474 18674.3740625 60565.1023076922 59341.2047222221 66841.0286999998 65276.3877999998 66156.0337142858 66960.050785714 63117.8683157894 74689.0649999997 54786.34525 26837.7220526316 3977.23660000001 48387.6715789474 9846.49625806452 5386.74270629883 37033.2000000001 201514.13968421 160350.1393125 171977.988620334 71562.2000000001 106110.238757663 98352.8718804254 [1171][M+2]+ 35 1 112 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 7-Epiloganin;Schisantherin;Lappaol;Gomisin C11662;C10881;C17684;C17819
M559T333 6.32601323217243 8.36149211429856e-05 0.00216450216450216 0.000646451175585202 0.00627572181209666 1 1 1 1.40374141777794 Sc:V_S 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 - -
M559T465_1 55.1611381477305 4.8507371135293e-05 0.00216450216450216 0.000445199970677314 0.00627572181209666 1 1 1 1.99765960676442 Sc:V_S 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 - -
M559T467 10.982715615337 4.11610550438374e-06 0.00216450216450216 8.37977473189181e-05 0.00627572181209666 1 1 1 1.56844028486099 Sc:V_S 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 6.84432662307268 4.29182517516232e-06 0.00216450216450216 8.5378999296757e-05 0.00627572181209666 1 1 1 1.50554448785001 Sc:V_S 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 - -
M560T244 5.75554386565783 0.000184950023903126 0.00216450216450216 0.00113076309465889 0.00627572181209666 1 1 1 1.2977915603269 Sc:V_S 0.313970477655011 5.87583848872616e-09 up 12797 M560T244 560.165580385946 560.162499578919 560.167515823655 244.39 240.974 251.13 19 19 10936 12935.1141840617 9098.94738461538 3946.17333333333 6418.76575000001 6068.16 13074.6461538462 12197.7747272727 21144.7447826087 24398.5368571429 22995.5114285714 23793.0933333333 22855.9363636364 19011.5232777778 36322.4323636363 5243.24957136674 3885.51701427641 2173.02877777778 3952.78113114206 2126.10909598214 4936.72495755282 21050.0017391304 66605.2719999998 16767.9375333333 49242.9432857142 21701.8443333334 56808.5586956522 [1170][M+3]+ 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M560T262 0.228015531357899 0.0016788043084937 0.00216450216450216 0.00565874491254599 0.00627572181209666 1 1 1 1.08802085922098 Sc:V_S 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 7.48773181553008 0.000375657495783933 0.00216450216450216 0.00186689502869716 0.00627572181209666 1 1 1 1.24036451240275 Sc:V_S 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 4.17545019897782 0.00102507881026836 0.00216450216450216 0.00391039960166291 0.00627572181209666 1 1 1 1.22861892214625 Sc:V_S 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
M560T462 8.97600408973091 0.000451862409692919 0.00216450216450216 0.0021464833740443 0.00627572181209666 1 1 1 1.60629454337757 Sc:V_S 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 43.9530540830257 2.06235817454233e-05 0.00216450216450216 0.000248179580942621 0.00627572181209666 1 1 1 2.00726180755592 Sc:V_S 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 - -
M561T194 17.7263873688395 0.000477402381362451 0.00216450216450216 0.00223173749410669 0.00627572181209666 1 1 1 1.50104167431568 Sc:V_S 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 - -
M561T240 11.8480420699903 0.0138127320929836 0.00216450216450216 0.0297211367527832 0.00627572181209666 1 1 1 1.22948774491348 Sc:V_S 0.0656253406508216 0.0658754738101245 up 12817 M561T240 561.2502686033 561.238804308242 561.250763074562 240.111 238.166 262.49 17 15 57776 10674.7676037598 8649.87461500901 14980.3178100586 11732.7627404785 11755.3271444569 5421.38535714286 80858.3403181818 77491.1856086957 73470.1521951219 70552.1989565217 76264.525173913 73300.3836363635 84884.5094117647 66655.5780000001 6655.14593837572 9472.89226323908 9617.21599578857 7306.05291820708 2496.6606 7961.47611328125 400590.6996 168906.390434783 12426.8657263184 63404.2973333334 14167.3913043478 95566.0302142857 [1176][M+2]+ 65 6 152 TRUE FALSE 0 0 1 0 - - - - - - 1 trans-zeatin-O-glucoside-7-N-glucoside CPD-4622 1 Chloramphenicol C11726
M561T31 58.9748254703935 2.4144634860322e-06 0.00216450216450216 5.95112100739635e-05 0.00627572181209666 1 1 1 2.09530057283802 Sc:V_S 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
M561T333 5.74619096339238 2.35427513810808e-05 0.00216450216450216 0.00027243319683796 0.00627572181209666 1 1 1 1.35000516811484 Sc:V_S 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 11.000932472817 0.000255058687118293 0.00216450216450216 0.00140810665761996 0.00627572181209666 1 1 1 1.55612713064511 Sc:V_S 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
M561T459_1 43.7551936213972 1.71412952178374e-06 0.00216450216450216 4.69767384326606e-05 0.00627572181209666 1 1 1 1.96388014800821 Sc:V_S 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 5.03117064470933 4.5571916408153e-05 0.00216450216450216 0.000427604965052398 0.00627572181209666 1 1 1 1.34643923868545 Sc:V_S 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 63.3901713291779 5.5842142362992e-07 0.00216450216450216 2.42326062841213e-05 0.00627572181209666 1 1 1 2.16833986340033 Sc:V_S 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 - -
M561T94 0.311333467326603 0.000220585644694183 0.00216450216450216 0.00127566425217389 0.00627572181209666 1 1 1 1.07801437394232 Sc:V_S 0.408532775282927 0.25666543307357 down 12822 M561T94 561.358001863087 561.354583728611 561.360945781934 94.2695 77.935 98.427 16 15 1293 7260.31261290323 3637.695375 5352.69965517241 4081.51710526316 2742.51777272727 4892.2784324646 6714.43384615384 3058.19078506962 5072.47833333333 5389.16163636364 2897.37263157895 2828.89626464844 2857.56342227642 2111.83319769965 10827.4665925926 4235.28988235294 7007.39754411765 4183.04894736842 3508.07343139648 5873.50428571429 3068.2573595047 2296.20365612323 2197.15999221802 1800.86685180664 1783.48571428571 1501.85423259246 88 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Deferoxamine C06940
M562T194 15.9077074299684 0.000399941787850454 0.00216450216450216 0.0019559549083851 0.00627572181209666 1 1 1 1.5398542375421 Sc:V_S 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
M562T331 3.51307681007394 0.000290410979658273 0.00216450216450216 0.00155693656536357 0.00627572181209666 1 1 1 1.11593466571617 Sc:V_S 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 5.16437715565061 0.000770237142074661 0.00216450216450216 0.00315980433652149 0.00627572181209666 1 1 1 1.29433316410248 Sc:V_S 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 160.3722811592 4.58775953773929e-08 0.00216450216450216 6.15565992234941e-06 0.00627572181209666 1 1 1 2.21124459220389 Sc:V_S 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 30.6029299157304 4.02653955384088e-07 0.00216450216450216 2.03176075255396e-05 0.00627572181209666 1 1 1 1.71331799487732 Sc:V_S 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 - -
M563T2 0.288420536913287 0.0117158585752061 0.00865800865800866 0.0260847529999216 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.02361260856966 Sc:V_S 0.609452522085679 0.150218987184973 down 12839 M563T2 562.888210922804 562.881498880509 562.891184909955 1.611 0.902 10.264 15 14 686 661.759285714286 423.033363471429 591.79575 537.292096195852 504.461115648349 677.307287929689 99.575294117647 389.416833333333 414.071428571429 656.804117647059 581.254221018623 541.433411764706 776.278941176471 1306.44704347826 575.01395 1359.344 287.418382602579 2118.68186206897 701.4705 592.213788696948 377.031839994823 507.933540598435 396.251823322847 557.598642857143 543.192548523931 1707.75166666667 207 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M563T211 5.28642072889471 0.00243541111744101 0.00216450216450216 0.00751870571155085 0.00627572181209666 1 1 1 1.3094620485933 Sc:V_S 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 4.54183410475944 0.00186740557921905 0.00865800865800866 0.00612244489539274 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.17334919441223 Sc:V_S 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 57.4016398940934 1.90898989343933e-09 0.00216450216450216 8.97759767086647e-07 0.00627572181209666 1 1 1 2.21738691811297 Sc:V_S 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 - -
M563T452 2.97170694848873 0.000110069752271564 0.00216450216450216 0.00078098375223704 0.00627572181209666 1 1 1 1.07435384591386 Sc:V_S 0.289780398993936 0.245712701141239 up 12851 M563T452 563.227175859513 563.223643433706 563.230855569105 452.2455 446.219 464.135 14 13 3417 5143.28208874118 2612.81666666666 6585.82523137873 5387.55047817888 4178.49327235068 3400.46983642578 15529.9612352941 9491.96554466986 6835.49364705882 9507.86454545454 8196.5903843471 9329.89603082065 6353.82427272727 8018.82093103447 4282.67257142856 4281.39536394392 2017.16 3017.07354736328 2519.43304443359 2311.34519999999 10661.2768888888 15124.7912109375 11596.0888367347 16375.4020080566 8315.6506923077 9360.23999999999 [M+H]+ 562.227 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M564T212 4.47609838965258 0.000388606576043694 0.00432900432900433 0.00191485646041312 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.222425306069 Sc:V_S 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 - -
M564T34 10.5795934018293 0.000116929150071927 0.00216450216450216 0.000818295248449787 0.00627572181209666 1 1 1 1.33471886075761 Sc:V_S 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
M565T240 5.14884735869251 0.000620095660394521 0.00432900432900433 0.00270217371358724 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.34011293288183 Sc:V_S 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
M565T341 13.2416523795658 4.35282801884979e-05 0.00216450216450216 0.000415054331043122 0.00627572181209666 1 1 1 1.78115499318007 Sc:V_S 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 9.7423892458057 0.000505475966998169 0.00216450216450216 0.0023332865897124 0.00627572181209666 1 1 1 1.2996881184133 Sc:V_S 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 5.77083972449102 0.000159052376352431 0.00216450216450216 0.00102240502393413 0.00627572181209666 1 1 1 1.23742054689396 Sc:V_S 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 5.111630184438 6.77815545494409e-06 0.00216450216450216 0.000114333965113024 0.00627572181209666 1 1 1 1.22713455918687 Sc:V_S 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 - -
M566T197 0.152397098400161 0.0122999187697183 0.0151515151515152 0.0271364505489919 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.30272684191945 Sc:V_S 0.27785770151746 0.250857833974723 down 12909 M566T197 566.426216757086 566.424257940817 566.430369257696 197.079 179.764 203.641 37 25 19128 16063.8074444445 17510.1674761905 30435.5058636364 14190.7661428572 44101.4012368421 8490.25250000001 30933.8311111111 26107.2038695652 50658.0375 32536.8078 31628.388 49333.3996363636 28848.3012580645 29026.5620689655 91744.5561538462 153661.739259259 15093.6045 16051.7747619047 47696.7942857143 18109.5619047619 1455.27476470588 3907.5953 24780.5547826087 3695.92326572963 12958.0827586207 17300.188 [1195][M]+ [M+H]+ 565.419 116 13 45 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M566T213 5.10209162445165 0.00469660629201893 0.00216450216450216 0.0125529242873769 0.00627572181209666 1 1 1 1.12691480771147 Sc:V_S 0.292358089058626 0.19756053457262 up 12898 M566T213 566.170329858084 566.16275436148 566.171817210984 213.1695 210.91 220.259 16 16 3479 4778.06364746094 3472.53818766276 6622.71250534058 2078.64773004705 1452.79588235294 2690.50140017555 6882.29136 7939.65518181819 7241.01456 10292.0916129032 7306.23142857142 7885.73526315788 7319.27225806451 13728.7942692308 1508.95082142857 1529.71352941176 4006.75857543945 3188.3623567061 1119.44235096807 2815.5426 9106.67227272726 59312.4095869565 13612.9498999023 8623.52791666666 6952.03199999999 17996.6111111111 69 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate;Puromycin C07029;C11618
M566T259 3.66794387483736 0.000217445637603248 0.00216450216450216 0.00126372138472634 0.00627572181209666 1 1 1 1.11157966902618 Sc:V_S 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 0.183822521806993 4.08669891108628e-05 0.00216450216450216 0.000396757383134941 0.00627572181209666 1 1 1 1.32328910266959 Sc:V_S 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
M566T41 6.20114589965424 0.000923169492115118 0.00216450216450216 0.00360823554581836 0.00627572181209666 1 1 1 1.16969075669179 Sc:V_S 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
M566T420_2 4.44172472995315 0.00162900079356172 0.00216450216450216 0.00552412784380705 0.00627572181209666 1 1 1 1.1451805373144 Sc:V_S 0.119423136141422 0.0429460247290416 up 12901 M566T420_2 566.203819934925 566.202256688669 566.206047861117 420.405 417.685 421.105 14 14 8895 4349.61015319824 3368.86419677734 3976.74780854725 5184.89347330729 4059.10956246512 4230.90526035854 13474.9067142857 12440.3315294118 12751.0436666667 14976.466875 14156.9625 12593.595 13535.0036315789 16641.6511428572 2061.12749081566 3238.47656731856 2798.01131566366 2298.84623209635 1661.70250909979 3611.24041748047 32640.905 24771.1917894737 6731.46459459459 22656.846 8144.412 22281.0174782608 [M+Na]+ 543.214 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 trans-zeatin-O-glucoside-7-N-glucoside CPD-4622 1 beta-Rhodomycin C18642
M566T93 0.19057467567409 0.0119239066745114 0.0151515151515152 0.026445834893837 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.54462490584573 Sc:V_S 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 - -
M567T160 6.93010752147173 0.0171264873019051 0.00432900432900433 0.0355000196065758 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.15143611002385 Sc:V_S 0.159326551488472 0.147401054724895 up 12922 M567T160 567.230706864988 567.223332792032 567.235774187387 160.289 145.165 173.034 21 18 23722 6019.99332786885 9010.09612782796 24833.1425 5890.38886363637 4177.15235294118 7240.99761290323 18321.1815217391 18732.7890909091 24082.6681666667 24683.0976 17489.8119473684 18712.2662857143 16373.844 18330.112718281 5662.09744432237 5165.38055419922 6353.67055555556 5992.57578441075 2936.58145214262 8332.11623382568 15120.3282352941 21032.2719400579 123487.010952381 9121.38400000001 83085.235076923 54398.14055 [1192][M+2]+ 33 2 275 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Morellin;Terpenoid;Jadomycin C10085;C09198;C12395
M567T197 0.165219129236311 0.00497813666968042 0.0151515151515152 0.0131405372306764 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.30315898142911 Sc:V_S 0.22857771389295 0.187602243240646 down 12925 M567T197 567.42945391043 567.426070718536 567.432296010423 197.162 179.084 203.641 32 21 8332 12436.6092307692 14654.6208333333 18544.88815 5829.65263157893 17554.4082105263 3027.25614332116 12940.2 11414.84025 11859.4302857143 19022.6953076923 11063.6602777778 14346.4849047619 11496.3945909091 9433.79399999999 21898.6669545454 51625.3123809525 7504.13409523808 6913.44028571428 18642.8935714286 8193.00672413793 949.458892822266 1550.33579739657 8339.13333333333 1520.027096397 5561.90545454545 3941.90784012644 [1195][M+1]+ 116 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M567T351 13.310629706784 1.63252634464201e-07 0.00216450216450216 1.17034220938757e-05 0.00627572181209666 1 1 1 1.51997720969474 Sc:V_S 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 23.023278926749 1.80894918827956e-05 0.00216450216450216 0.000227950863950727 0.00627572181209666 1 1 1 1.75368160260556 Sc:V_S 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 8.25764788432211 6.5824844730517e-06 0.00216450216450216 0.000112915871635045 0.00627572181209666 1 1 1 1.36511136500292 Sc:V_S 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 0.0321267574889828 6.63363337650485e-05 0.00216450216450216 0.000553132110691968 0.00627572181209666 1 1 1 2.03015969065466 Sc:V_S 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 - -
M568T160 6.1216978977258 0.000664834933246341 0.00216450216450216 0.00284028499643068 0.00627572181209666 1 1 1 1.30300295393923 Sc:V_S 0.312748493781476 1.97679917626497e-08 up 12935 M568T160 568.233594373341 568.228522418262 568.236521900089 160.157 156.174 169.263 13 13 7923 3509.92790704024 6456.62744532994 11589.65259375 4457.82915296053 3793.76970150596 4375.743148094 11408.5087058824 11089.9845 10167.4657297297 7040.65492307693 6504.16850000001 14790.6907428571 5714.34727906977 10299.5528275862 3508.51744897025 2983.41393229167 6019.05546939734 2921.75949766578 910.098342895508 6371.99604034424 12724.1721413352 7912.36687500002 44001.8911428572 9250.46996905353 25517.4527368421 20532.11505 [1192][M+3]+ 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Glycochenodeoxycholate;Eucommin C15559;C10560
M568T351 5.98802142653027 3.25826995646115e-05 0.00216450216450216 0.000338971371165234 0.00627572181209666 1 1 1 1.2094698637932 Sc:V_S 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 22.7467296079628 2.23853813318224e-05 0.00216450216450216 0.000263448376694931 0.00627572181209666 1 1 1 1.82689852822857 Sc:V_S 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 - -
M568T435 0.181676528462581 0.0104390460944794 0.00216450216450216 0.0238083152148971 0.00627572181209666 1 1 1 1.08670769363616 Sc:V_S 0.237991934464158 0.247501195519111 down 12928 M568T435 568.048226004962 568.04529961802 568.053791208622 435.421 433.568 437.507 15 15 5810 2558.85948435466 1636.06289950284 10359.2024117647 1270.75852203369 4063.81036363636 1533.10134887695 7552.60386666668 4990.94527272729 6044.75303703703 6854.08389285715 6276.33333333332 4924.59428571428 3245.58000000002 6873.37750000005 10425.5152941176 16254.0642857144 4121.00033333334 1678.89378004808 1487.25333333333 4710.07593333332 1505.32239990234 1560.45238037109 2177.5634765625 1673.50570913462 1099.38982543945 1076.44804992676 [M-2H+3K]+ 453.174 7 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M568T477_1 10.7798627479544 5.80021173479922e-06 0.00216450216450216 0.000104590627862016 0.00627572181209666 1 1 1 1.63718660048255 Sc:V_S 0.485883260897886 9.39645342329716e-09 up 12927 M568T477_1 567.995056911102 567.991641112551 567.997409908213 476.683 474.206 479.461 14 14 3087 2048.17515055339 1292.26442260742 653.508154296875 2523.7634538923 2735.82526245117 3360.87336730957 5038.725 7316.03328571429 7238.00990476192 6092.979 4894.71428571429 11610.9868965517 13046.4663333333 2622.44158139535 2807.61591593425 794.519506281072 977.379857113487 2256.0796101888 970.728852771577 1921.58550331809 22516.9883793103 24385.0727777778 6260.71590909091 7777.13427272727 3706.04222222222 7932.37714285714 [1196][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M568T477_2 41.1284400728741 2.79857303729187e-05 0.00216450216450216 0.000303531579330632 0.00627572181209666 1 1 1 1.99668514786048 Sc:V_S 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 9.79787540439745 0.000122881359857548 0.00216450216450216 0.000846844166380535 0.00627572181209666 1 1 1 1.46933161506753 Sc:V_S 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
M569T359 4.39650532881201 0.00189123402588004 0.00216450216450216 0.00617645512285324 0.00627572181209666 1 1 1 1.05353677729312 Sc:V_S 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
M569T41 5.23815442018453 6.56927213216276e-05 0.00216450216450216 0.000549146467147142 0.00627572181209666 1 1 1 1.28409521907537 Sc:V_S 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
M569T43 0.209650271850859 0.00124184421589636 0.00216450216450216 0.00450350476443351 0.00627572181209666 1 1 1 1.28118695519247 Sc:V_S 0.173477253325287 1.42908577322674e-08 down 12956 M569T43 569.313121230792 569.310992474415 569.314830946945 43.367 41.078 48.13 25 25 42406 65793.151875 50376.8802857143 62959.2685714286 32366.7619090909 48143.0311111111 31422.929875 124570.598647059 89688.28 76140.6647368421 95603.4729411764 90946.8247058823 71870.4012857143 95188.5 73429.0114285714 144342.1294 165546.393333333 61132.85 40821.5916666667 119526.5225 58784.5825 37717.4542965608 30115.1803846154 27834.528 30407.139047619 27201.3254117647 30785.6884666667 [1201][M]+ [M+Na]+ 546.324 77 19 127 TRUE FALSE 0 0 1 0 - - - - - - 1 protoporphyrinogen IX PROTOPORPHYRINOGEN 4 5-Oxoavermectin;Protoporphyrinogen;Adouetine;Crenatine C11962;C01079;C09994;C10002
M570T313 0.0999589570913106 4.37814459273744e-05 0.00216450216450216 0.000417130032227019 0.00627572181209666 1 1 1 1.40778019843772 Sc:V_S 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
M570T373 12.8861852490172 0.00126623150284577 0.00216450216450216 0.00456245959359483 0.00627572181209666 1 1 1 1.55090849194231 Sc:V_S 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 9.3064578607265 5.59522948906727e-06 0.00216450216450216 0.000102946968862228 0.00627572181209666 1 1 1 1.56609649536222 Sc:V_S 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 - -
M570T43 0.20671664619317 0.000803913764851197 0.00216450216450216 0.00326142654705159 0.00627572181209666 1 1 1 1.30023798172434 Sc:V_S 0.157744077425714 9.18369130496247e-09 down 12966 M570T43 570.316010990599 570.313927536046 570.318658683557 43.3375 41.078 48.13 26 26 12842 20603.3008695652 17179.0384285714 18589.252 10435.6947058824 13829.8444444445 8989.26395652174 33198.8080588235 25232.2337142857 22160.1178571429 25357.6033333333 25501.8595 18649.8839230769 25744.951875 21357.0673333333 40166.5711764706 45861.615 16247.5491578947 11754.016875 34665.49625 16703.0488888889 9959.24746666666 8475.99579999999 8876.19473684211 8060.87228571429 10459.72575 9639.56181818181 [1201][M+1]+ 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M571T158 5.83768592829318 9.81109491353058e-05 0.00216450216450216 0.000721382382103684 0.00627572181209666 1 1 1 1.22242897177284 Sc:V_S 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
M571T313 0.152856343015131 4.73686232432231e-05 0.00216450216450216 0.00043698329913716 0.00627572181209666 1 1 1 1.41392639698932 Sc:V_S 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 - -
M571T329 0.226629541896342 0.00488365659651318 0.00432900432900433 0.0129756272554137 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.05706004094178 Sc:V_S 0.569151438212578 4.80530508086758e-08 down 12969 M571T329 570.854226726156 570.849429378322 570.858967103945 328.639 322.422 344.073 17 16 1709 4920.02756754557 3707.30846405029 3179.3323059082 4971.45904541016 401.960000000001 4418.38766756925 1295.6 1299.95999999999 1156.514 2442.76666666667 4258.02279385653 1720.63125 3755.63618607955 1337.207 6998.96343994141 1281.64833333333 5053.8759765625 1116.16 2360.39153333333 4719.76717122396 1283.679 1215.5348 1165.70181818182 1719.76749999999 1149.23454545455 1553.03376923077 [M+CH3COO+2H]+ 509.827 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M571T459 20.4019242024976 1.11212737464988e-06 0.00216450216450216 3.52433464791338e-05 0.00627572181209666 1 1 1 1.60610532699447 Sc:V_S 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 0.0608807679201645 1.37472662467265e-05 0.00216450216450216 0.000185139300415537 0.00627572181209666 1 1 1 1.88873485228786 Sc:V_S 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 6.22433400596828 0.000907083800203817 0.00432900432900433 0.0035560467619194 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.31909746575713 Sc:V_S 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
M572T315 0.26960389854439 0.00469314682676093 0.00432900432900433 0.0125488576852918 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.0835689516799 Sc:V_S 0.642776143967803 0.228097481499461 down 12995 M572T315 572.092609257121 572.084975471048 572.09725623555 315.13 306.672 318.211 13 13 4443 24512.8971297653 3489.26999999998 22125.4305736835 11312.8098113208 6616.7295652174 9361.27675 21045.6324642857 16522.5440935407 4527.40448387096 7329.96000000001 14236.2705078125 4484.25066666668 2748.83766666666 8897.03128571428 19446.718435782 16166.4014423077 23985.2472937448 20222.2926025391 7999.92396 24400.5701032366 2696 23481.1729572003 8943.4611771195 13772.7718181818 7775.52010236468 5142.24666666668 [M+K]+ 533.131 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M572T34 4.28271631395007 5.64058044140604e-05 0.00216450216450216 0.000490384812533365 0.00627572181209666 1 1 1 1.06982991924172 Sc:V_S 0.245619542194159 0.222190117677212 up 13005 M572T34 572.473609607809 572.465172127887 572.477399645578 34.427 27.753 44.786 15 15 3309 339.33837890625 2347.4283 781.108714285715 3639.735 2033.832 1774.695 1395.045 1499.35129261017 1189.55552520752 1114.12 567.257243156433 968.85799331665 1222.90148735046 969.307550811768 1487.55808410645 832.163333333334 1020.40878295898 1247.76777777778 1461.22622680664 875.071726799011 3335.69142857143 7427.04500000001 7770.21888888889 7915.24217647059 8405.46346666667 8065.54254545455 [1203][M+2]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M572T386 0.212438661680214 0.0010651921031922 0.00216450216450216 0.0040152175560214 0.00627572181209666 1 1 1 1.2065098010342 Sc:V_S 0.0943499208921949 0.0895426025766857 down 13003 M572T386 572.373745583807 572.37026454574 572.377759834517 386.2905 383.368 388.728 18 18 2388 6665.30266666667 2377.64710235596 615.201751708984 3903.57608642578 2801.24650435014 2998.74000000001 3053.2189090909 3480.78553846155 3783.0932 2932.55769230769 3139.773 3111.77454545454 3539.42099999999 3414.65923076922 4913.42483333333 3716.60117647058 9279.57100000001 3047.32750000001 1244.55111111111 4008.44727272728 2047.65000000001 834.169600000008 1498.68538513184 409.624156605114 1394.47431030273 1714.03400000001 73 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 21,22-Diprenylpaxilline C20561
M572T42_1 3.19707874865453 6.03621728185629e-06 0.00216450216450216 0.000106834719029293 0.00627572181209666 1 1 1 1.03161668970119 Sc:V_S 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
M572T423 3.30892596042696 0.000136286888115654 0.00216450216450216 0.000908347473682397 0.00627572181209666 1 1 1 1.14415114910803 Sc:V_S 0.17511999426737 0.126398600611055 up 12998 M572T423 572.194472972614 572.190607378002 572.198616792117 422.952 405.323 424.879 31 23 4784 5507.93647058824 5713.883 3652.96 5370.89172363281 7285.10759999999 5304.14946224815 7487.7156 9020.70619047617 10442.1894230769 9991.79909090912 9663.92188235295 8097.27749999998 11119.1283333333 12164.7888695652 2528.61735714286 4123.48500000001 4948.03155555555 2855.45561111112 2971.87697347005 2547.07916666665 20826.01375 25161.5 16636.2735517241 19742.7416666667 9030.372 11993.39625 [M+CH3COO+2H]+ 511.162 81 1 52 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M573T154 8.22509365991953 0.0049068952401147 0.00216450216450216 0.01301950880962 0.00627572181209666 1 1 1 1.27890991643376 Sc:V_S 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
M573T280 0.19364886499251 0.0105764926542025 0.00216450216450216 0.0240439672821462 0.00627572181209666 1 1 1 1.35997198401602 Sc:V_S 0.390144302119842 0.193132527156066 down 13007 M573T280 573.095344787587 573.089601630329 573.098180093748 280.0775 273.944 281.843 16 15 12303 8997.8165222168 10372.6101428571 7700.92617797852 15153.1076923077 8967.82112121582 11739.8647692307 13228.6946086957 20991.1794736842 17324.0725 22083.7438125 15689.3058823529 9971.97320000002 9265.17717647058 6304.74457397461 10475.5944 10809.859 40913.4315789475 13093.2240722656 8784.63505714286 11998.935 3252.48412679036 4633.85001413446 0 5598.45136782998 178.565673828125 2069.62129480699 [M+Na]+ 550.104 [M+H-H20]+ 590.101 45 4 94 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose;UDP-4-amino-4,6-dideoxy-N-acetyl-beta-L-altrosamine;Manniflavanone C04630;C19961;C09763
M573T30 39.1765455637616 0.000202002881099285 0.00216450216450216 0.00120250525219458 0.00627572181209666 1 1 1 1.89488344067819 Sc:V_S 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
M573T40 4.94525378131567 0.000310552687758555 0.00216450216450216 0.00163942190823674 0.00627572181209666 1 1 1 1.06402087008028 Sc:V_S 0.154270836059898 0.122229746536615 up 13024 M573T40 573.486639020265 573.485023295384 573.490365935505 39.95 27.417 60.197 34 26 64444 14089.0588235294 14320.3454285714 81986.3484761905 79500.148 42065.91675 12244.034 11480.3126153846 7644.108234375 8611.97066666667 9901.490625 7759.168 8202.36410526316 8001.1175 6984.98914285714 11124.424 29455.4519130435 19061.7316410256 36216.99 17906.6676666667 8927.0825 89120.5356222222 156586.707478261 127409.625 81343.4383076923 212488.181578947 144426.062142857 10 13 215 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol C13864
M573T43 3.70231602905856 0.00539696603081696 0.0151515151515152 0.0140163749998487 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.07229999931235 Sc:V_S 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 10.3462945801472 0.00275918020390545 0.00216450216450216 0.0082866215095198 0.00627572181209666 1 1 1 1.41172399231639 Sc:V_S 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 20.4410256231115 1.95547753664302e-05 0.00216450216450216 0.000239734613121085 0.00627572181209666 1 1 1 1.74026545607183 Sc:V_S 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 35.6306682803139 9.21954339350964e-05 0.00216450216450216 0.00069084876786165 0.00627572181209666 1 1 1 1.94778208978983 Sc:V_S 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
M574T334 0.279230809397232 0.00446790545988934 0.00865800865800866 0.0121080382027565 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.0810276097222 Sc:V_S 0.333503482424655 5.63208655658704e-08 down 13026 M574T334 573.886570329292 573.876899083998 573.889510579734 333.91 331.313 343.009 21 20 1344 3979.55314814815 1885.19047619048 2689.97076923076 2301.66810000001 2488.9457142857 6562.55522222222 2166.04799999999 2998.09791666668 3804.30222039474 1794.98584615385 1966.32800000001 3326.3817142857 1413.51272727273 2300.2730625 3736.72857142859 4114.97852897644 1817.54181818182 3433.34604545455 5552.72263157893 3591.85293960571 1004.34181818183 1744.91931152344 868.093583848741 1804.24399999998 843.1511654324 1449.21599999999 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M574T40 5.42147874161098 0.000416620552138728 0.00216450216450216 0.00201904692147363 0.00627572181209666 1 1 1 1.07613352453201 Sc:V_S 0.283008236861626 0.245618355842022 up 13037 M574T40 574.489895370394 574.486256814727 574.492101358713 39.652 27.417 45.34 28 24 29885 18923.3447368421 5865.83619047619 34022.0078095238 32987.3413157895 17774.5282 23679.6758333333 4692.78608333334 2806.72 1951.6083215986 3983.11692307692 2830.71125342629 2621.05 2597.39 2468.24727272727 2927.91545454545 13187.0427 8137.58542857143 10595.7116666667 9246.25547058824 4019.94529411765 34433.0425384615 66962.5349565217 56189 33433.62375 94589.4507142857 61205.5964666667 [M+H-H20]+ 591.506 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M574T466 14.4875195337075 0.000103931348693561 0.00216450216450216 0.000750104890478941 0.00627572181209666 1 1 1 1.43200722062311 Sc:V_S 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 11.9449910852261 1.3704712971203e-06 0.00216450216450216 4.08950026402115e-05 0.00627572181209666 1 1 1 1.67673222010073 Sc:V_S 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 5.16176718297954 0.00182829828010073 0.00216450216450216 0.0060329225032681 0.00627572181209666 1 1 1 1.29487412257017 Sc:V_S 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 7.24405460705561 0.000497629313417083 0.00216450216450216 0.00230538258102271 0.00627572181209666 1 1 1 1.46344651766484 Sc:V_S 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 33.3033044988707 1.53231324459593e-05 0.00216450216450216 0.00020183454570062 0.00627572181209666 1 1 1 2.01290113758202 Sc:V_S 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 - -
M576T459 40.3469503756895 0.00138328950417622 0.00216450216450216 0.00487948835901585 0.00627572181209666 1 1 1 2.04947965842093 Sc:V_S 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 5.68878558529991 0.00109200094665416 0.00216450216450216 0.00409395890619036 0.00627572181209666 1 1 1 1.17202997908503 Sc:V_S 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
M577T206 30.925895696005 0.000213083847605189 0.00216450216450216 0.00124452399219782 0.00627572181209666 1 1 1 1.74319196742792 Sc:V_S 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 11.8203974827354 0.00100697730046826 0.00216450216450216 0.00385009174686352 0.00627572181209666 1 1 1 1.40680654700762 Sc:V_S 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 8.28985881589753 0.00263018154989596 0.00865800865800866 0.00800285830282786 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.31311605654413 Sc:V_S 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
M578T159 5.00656585282768 0.00234568830652206 0.00865800865800866 0.00729969757008465 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.28500808239195 Sc:V_S 0.32021265953389 2.8409696810585e-08 up 13090 M578T159 578.225623984313 578.219428702544 578.229428446089 159.378 148.608 164.472 15 15 4784 7332.19441927396 6931.91264384502 6889.73764559118 5265.07076644897 8718.76026496887 9079.68955485026 14814.4235102041 11376.3423030303 10911.0848 13642.9067755102 8788.04193548387 7388.51235294118 15168.6896 5187.88927272727 11136.2589548747 7904.7218170166 1963.771875 6307.46252086551 1836.56307198661 1422.80092857142 28600.3781621622 11651.3415833333 21039.6394761905 51058.7744610126 14167.6516666667 27773.3226020408 [1209][M+3]+ 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M578T162 6.36328516263116 0.000670801527363699 0.00216450216450216 0.00286265464871688 0.00627572181209666 1 1 1 1.303618014474 Sc:V_S 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
M578T205 16.4697571018024 5.94095401716398e-06 0.00216450216450216 0.000105829994514844 0.00627572181209666 1 1 1 1.68852703711909 Sc:V_S 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 8.3342443819591 0.00717646020117676 0.00432900432900433 0.0176108625725809 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.13569851326176 Sc:V_S 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 - -
M578T38 76.0353901487896 6.43712068479123e-11 0.00216450216450216 2.01378903943186e-07 0.00627572181209666 1 1 1 2.06743721719549 Sc:V_S 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 8.34502972388447 3.0680028141682e-06 0.00216450216450216 6.96954073194126e-05 0.00627572181209666 1 1 1 1.50744757498135 Sc:V_S 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 6.0311318662566 0.000123938720673363 0.00216450216450216 0.000851137581166314 0.00627572181209666 1 1 1 1.23490837286243 Sc:V_S 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 - -
M579T222 7.75637820620248 0.00472038824659608 0.00432900432900433 0.0126102259975528 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.16325335559508 Sc:V_S 0.182890909793931 0.0346368416717597 up 13097 M579T222 579.14810294376 579.145874543757 579.150046612887 221.727 218.379 239.69 16 15 37900 224569.001428571 2916.29235242761 4230.93214416504 2580.54729003906 2666.21482009888 11748.7608 29036.9109090909 29801.2506666666 27594.7262857142 26580.5022 30665.4348 38219.3308695653 42474.636575 35973.93025 6992.9054594494 1542.60992752878 6519.82221895106 2498.25889185855 1237.62268066406 13976.6065146706 22106.0606428571 53085.7376296296 19712.576 198239.159130435 15128.314230214 29460.9393 [1215][M]+ 164 14 80 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 8 Epicatechin-(4beta->8)-ent-epicatechin;Procyanidin;Procyanidin;Procyanidin;Oleuropein;10-Deoxygeniposide;7-Deoxygardoside;dTDP-4-amino-4,6-dideoxy-5-C-methyl-D-allose C10221;C10238;C17639;C17640;C09794;C11664;C11665;C11461
M579T238 4.44261868655243 0.00272798622993269 0.00865800865800866 0.00821819271546447 0.0193705438234458 0.944444444444444 0.75 1 1.12353909116183 Sc:V_S 0.153595762778001 0.154315633447403 up 13100 M579T238 579.202988981487 579.201258159412 579.205608206209 237.534 219.865 242.809 17 17 12280 51368.8728162977 6892.73270810884 8033.52655368381 9207.0512121212 6305.26705882353 20779.1851162791 20761.5906 19742.3948571428 19632.6031304348 21401.4986363636 29427.1529205322 20716.8342857143 20695.0427142857 21728.0852608696 9292.45414916992 6197.21410583496 14757.375 10823.3149298246 3675.12899017334 13974.1197749547 17966.5759259259 36980.773862203 113004.107755102 74268.3000000001 59763.4253846154 52983.22648 [1217][M]+ [M+CH3COO+2H]+ 518.168 39 3 53 TRUE FALSE 0 0 1 0 - - - - - - 1 15-demethoxyaclacinomycin T CPD-15542 3 Podorhizol;11-Hydroxyiridodial;8-epi-11-Hydroxyiridodial C10876;C11666;C11667
M579T38 21.0547609021863 5.10128400682346e-05 0.00216450216450216 0.000457481281984923 0.00627572181209666 1 1 1 1.8080536829262 Sc:V_S 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 4.18187570397733 0.0042161276720481 0.00216450216450216 0.0115464740368669 0.00627572181209666 1 1 1 1.18966867505418 Sc:V_S 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 47.3215428543536 0.000133458754207156 0.00216450216450216 0.000898153733951652 0.00627572181209666 1 1 1 1.9714784986276 Sc:V_S 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 - -
M579T467 10.3143026993707 0.00235409596864126 0.00216450216450216 0.00731516610357658 0.00627572181209666 1 1 1 1.34558835749787 Sc:V_S 0.891303030916463 0.157254597103147 up 13095 M579T467 579.085978898768 579.081511158144 579.092332104983 467.4675 447.756 475.699 14 14 11235 1556.05739048549 664.606666666668 1539.30766950335 1111.20177806507 1308.87283761161 1936.73058500744 4801.71142857143 5590.3345909091 3771.30000000001 5300.05307617188 2888.78846666667 16803.1701428571 23845.4076666668 5169.72409090908 2087.33466131037 1100.27446448285 1922.13592529297 1256.41262068966 1374.87915039062 2269.62074497768 52807.48095 16023.9645714286 3393.13888888889 9364.01026415093 1655.325125 9509.54199999998 [M+K]+ 540.113 37 2 178 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M580T222 6.76211448387436 0.0133220989544334 0.0151515151515152 0.0288821533113173 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.07096469210924 Sc:V_S 0.162523935385543 0.157395945983509 up 13105 M580T222 580.151859836023 580.147897657005 580.153399127129 221.998 218.749 238.334 15 14 12325 75087.5047619047 1516.34289605277 3152.16923217773 1550.78120304988 1521.92779541016 5719.79359944662 15175.62982 10681.5831818182 12779.9559285714 10444.5577894737 15467.5306451613 16080.6212682927 12696.5925 12306.2319545455 2868.04755249023 963.00196647644 3695.17796256325 1661.08386291504 541.090556218074 7405.29632023403 8090.28986206897 24801.1330645161 7195.18684210525 96199.74 6456.96351405552 12121.6863636364 [1215][M+1]+ 164 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 pelargonidin 3-O-β-D-p-coumaroylglucoside CPD-7384 1 Pelargonidin C16368
M580T41 4.46354522355287 0.0014390626654159 0.00216450216450216 0.00502347379967182 0.00627572181209666 1 1 1 1.23147599256758 Sc:V_S 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 4.65622654078107 0.00333969520448402 0.00865800865800866 0.00964026430619166 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.17697604917911 Sc:V_S 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 - -
M581T412 0.204297927933925 0.000480110738249658 0.00216450216450216 0.00223994521809573 0.00627572181209666 1 1 1 1.11021742113353 Sc:V_S 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 12.2254852728909 0.000757506522181699 0.00216450216450216 0.00312371295370986 0.00627572181209666 1 1 1 1.55537911794412 Sc:V_S 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 10.4144255850379 4.14591516189485e-06 0.00216450216450216 8.38959114602371e-05 0.00627572181209666 1 1 1 1.37691889554841 Sc:V_S 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 - -
M581T476 29.3686328617393 1.1399190270102e-06 0.00216450216450216 3.57387413348238e-05 0.00627572181209666 1 1 1 1.95481190558824 Sc:V_S 0.700832492722032 0.131731342797982 up 13115 M581T476 580.992469461111 580.988005017205 580.995175014211 476.063 461.989 485.708 21 18 2623 1458.5144 2062.34854888916 2652.47842843192 1793.88209811124 2075.51103820801 1492.06466238839 4610.49037209303 8175.30365217391 6581.23130434782 9572.98049999999 5521.2 18275.370627451 21065.9520465117 2491.30928571429 1668.05067582564 433.042 1557.02399999999 1034.24665469215 891.157889229911 891.047142857141 24334.3269230769 33266.3457368421 5928.32716666667 10621.6913333333 7284.085 13107.30808 [M+H]+ 579.976 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M582T420 9.76034034503133 0.00218903609499721 0.00216450216450216 0.00691655398249993 0.00627572181209666 1 1 1 1.40222389998962 Sc:V_S 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 13.1532679253251 7.45353358048535e-08 0.00216450216450216 7.41474728341981e-06 0.00627572181209666 1 1 1 1.6145577375087 Sc:V_S 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 9.83095516528148 2.54719534067293e-05 0.00216450216450216 0.000287380745032183 0.00627572181209666 1 1 1 1.6463184596589 Sc:V_S 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 11.9515077336711 5.61686867446153e-05 0.00216450216450216 0.000489166851893661 0.00627572181209666 1 1 1 1.49306263011769 Sc:V_S 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 - -
M583T319 0.168796549886332 5.92550362684595e-05 0.00216450216450216 0.000508512015626481 0.00627572181209666 1 1 1 1.40768765931594 Sc:V_S 0.458054370446975 0.0750820476468776 down 13154 M583T319 583.234600494446 583.232126066596 583.241444402675 318.786 311.429 321.616 23 23 23711 10357.2731818181 65331.0646153848 65012.9033333335 47101.6957500001 37747.9346153848 29995.7427499999 10627.9571666667 17033.3124 36426.7665882354 43603.7306250001 44591.6538461538 26275.8565517242 19554.7245882353 42806.5273333335 23718.8356 25257.5662500001 84026.375 32475.1590833333 13401.7370833334 35590.945 9055.64859259259 3882.1042857143 7024.18 14737.9313401442 14367.9877034505 19911.9628295898 [1224][M]+ [M+Na]+ 560.244 25 4 218 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chloramphenicol C11726
M583T395 0.208296135622913 1.43641344513803e-05 0.00216450216450216 0.000190608497454715 0.00627572181209666 1 1 1 1.18569685696149 Sc:V_S 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 - -
M583T421 3.61474782468969 0.001319225335778 0.00216450216450216 0.00470004008264909 0.00627572181209666 1 1 1 1.09820079000687 Sc:V_S 0.263759118763858 0.240094090330802 up 13148 M583T421 583.181040662447 583.176534947213 583.186403684147 421.4075 418.266 429.599 22 20 6825 7977.56097560976 9196.16092857144 10142.314 5608.16524216224 3922.16418750001 3802.11833333333 7151.3858 6036.42374999999 11898.4692571429 13299.525 9287.29428571429 12319.2947368421 9226.51190625002 10360.7410526316 4720.90222561744 5284.97817880136 4770.37464226617 4262.45802307129 2039.048 3483.46933333334 29039.82 24322.7010526316 8279.84999999998 33472.3 14303.9460155346 10736.1615333333 5 2 16 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M583T470 15.0388544576594 0.00122801007517795 0.00216450216450216 0.00446711462062721 0.00627572181209666 1 1 1 1.17589757105746 Sc:V_S 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 18.9796683603093 3.45659713555796e-06 0.00216450216450216 7.51186922786597e-05 0.00627572181209666 1 1 1 1.59947343113937 Sc:V_S 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 0.0633926506177222 0.000559599567746867 0.00216450216450216 0.00250732169131094 0.00627572181209666 1 1 1 1.85964196481445 Sc:V_S 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 0.133685856858404 4.48000401046735e-05 0.00216450216450216 0.000423063511253531 0.00627572181209666 1 1 1 1.35606306460103 Sc:V_S 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 6.0564685923785 0.000205858034508044 0.00216450216450216 0.00121438680968945 0.00627572181209666 1 1 1 1.11684515430909 Sc:V_S 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
M584T489 13.0819191957029 2.74471862648107e-06 0.00216450216450216 6.45393137830759e-05 0.00627572181209666 1 1 1 1.54103228680863 Sc:V_S 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
M585T161 21.9537013078923 0.000173627210627878 0.00216450216450216 0.0010846626542784 0.00627572181209666 1 1 1 1.66011643439248 Sc:V_S 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 7.9779328085932 0.00220890175411594 0.00216450216450216 0.00696995650111141 0.00627572181209666 1 1 1 1.17089039425404 Sc:V_S 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 4.83359670341714 0.00376806716868025 0.00432900432900433 0.0105353545070568 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.0645744959991 Sc:V_S 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 0.0788431537342336 0.000271252930938639 0.00216450216450216 0.00147576154976658 0.00627572181209666 1 1 1 1.48414981045974 Sc:V_S 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 - -
M585T337 0.327124891044249 0.0145581238644202 0.0151515151515152 0.0309851828743963 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.26250976663586 Sc:V_S 0.475837932716757 0.251427093775066 down 13174 M585T337 584.775245056596 584.76926333714 584.778445420618 337.232 324.362 340.534 19 19 1391 1756.65176470589 3489.56777777778 8168.9849728671 6658.12747058824 5434.26818181819 3471.62222222223 4688.54031578948 8748.39913601346 9316.87771267361 4190.75922222222 9052.50355529785 2719.34706249999 2595.382 8084.20724487305 4794.891 5173.78461538462 3493.08144999999 2386.97411764706 2230.57425 4572.62033333333 824.442000000005 507.649999999999 8507.81904785156 5737.80486297607 1078.638 1460.279 [M+Na]+ 561.796 [M+H]+ 583.777 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M585T38 8.85000063137413 0.000506561662362878 0.00432900432900433 0.00233646350113784 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.40577506030375 Sc:V_S 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 11.6151869791346 4.33565792363966e-05 0.00216450216450216 0.000413752680261619 0.00627572181209666 1 1 1 1.64362071355431 Sc:V_S 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 - -
M585T518 6.52651857210838 1.81389844842941e-05 0.00216450216450216 0.000228329807903475 0.00627572181209666 1 1 1 1.34078066149831 Sc:V_S 0.556155228978972 0.131413426543009 up 13177 M585T518 585.132869745985 585.127831496801 585.136583997065 518.284 502.425 520.386 16 14 4784 894.77977551912 867.311999999989 1505.65680486506 2437.76521228609 1507.59000000002 1722.51296515214 16964.9836842106 7056.5246470588 6239.88004545457 6086.51478014494 3630.80307692309 8781.39080000003 10921.8651666666 2936.70980952381 1135.09293573553 769.58349609375 1660.89694976807 1025.7233581543 1131.51143973214 1692.96087967722 15063.8152 6411.87176470589 3614.28881835938 3792.63523809522 3870.56425 6691.2702 91 1 65 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Gambiriin;Gambiriin;Gambiriin;Gambiriin;Flavonol C10228;C17775;C17776;C17777;C04194
M586T240 3.78229960472764 0.00269817181487522 0.00216450216450216 0.00814857591253221 0.00627572181209666 1 1 1 1.01106920534931 Sc:V_S 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 0.124608781603365 3.26898833678573e-05 0.00216450216450216 0.000339057849820694 0.00627572181209666 1 1 1 1.35207657895697 Sc:V_S 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 - -
M586T329 0.280372623966882 0.00833145557932519 0.00865800865800866 0.0198405759056363 0.0193705438234458 0.944444444444444 0.75 1 1.15473113033578 Sc:V_S 0.271093978061289 0.198313693863837 down 13191 M586T329 585.886703131508 585.883850441545 585.8954689317 329.315 321.772 332.126 13 13 809 1149.24448101337 947.100000000006 605.549346923828 817.039414625901 1129.73071289062 1078.28125 1066.13446153846 965.777210526316 1543.93249999999 1098.08775 1228.66707611084 1221.10144042969 1105.96 1932.83883870968 1462.46978759766 1604.78642857143 802.027775691106 1594.086 3074.47142857143 873.781984769381 268.488450270433 192.859512329102 1490.92866666665 374.54873422476 883.579090909093 1041.1107 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M586T478 8.18710432693014 2.45123108880693e-05 0.00216450216450216 0.000279472576767564 0.00627572181209666 1 1 1 1.39963193855713 Sc:V_S 0.436515118613578 0.0992766125441743 up 13192 M586T478 585.98195527022 585.972614660082 585.987106295677 477.679 475.385 481.148 13 13 3144 1561.98281424386 1531.57013617622 969.257624162946 2609.10167467272 1096.65877075195 2981.24221540179 10832.85 10683.1263913043 8971.8384 6033.8712 8554.0455 17684.9259574468 18111.9726935484 5804.88089484137 2520.52616843199 577.599048614502 1869.60228382457 1647.70956503378 776.907166352143 1652.4657029372 16543.4336756757 16965.3989333333 5386.47988888889 7555.92634615386 4044.65749999999 9990.59693478261 [M+NH4]+ 567.947 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M586T507 0.143342803466532 0.000441901046080634 0.00432900432900433 0.00210953886310311 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.12006572523406 Sc:V_S 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 14.2514423775768 5.70313627362554e-07 0.00216450216450216 2.4651387194491e-05 0.00627572181209666 1 1 1 1.55709466386163 Sc:V_S 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
M587T280 0.1260100876294 0.000471465725802778 0.00216450216450216 0.00221190045421519 0.00627572181209666 1 1 1 1.41533138733422 Sc:V_S 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 0.20898889688351 0.00237325369775883 0.00216450216450216 0.00736505321257089 0.00627572181209666 1 1 1 1.24264768448411 Sc:V_S 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 11.7325355325316 5.2533690417064e-05 0.00216450216450216 0.000467200149949638 0.00627572181209666 1 1 1 1.50950976280782 Sc:V_S 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 0.137243010059736 0.000221649357806818 0.00216450216450216 0.00127759823671852 0.00627572181209666 1 1 1 1.42270061311606 Sc:V_S 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
M588T197 0.14211549334039 0.0174162317150339 0.0151515151515152 0.0359800801746009 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.22158998496941 Sc:V_S 0.218497258700122 0.20565290553036 down 13229 M588T197 588.408405395252 588.403997917001 588.41060994912 196.8345 183.891 204.709 38 26 33378 30553.83735 12901.8586666667 46348.615 8453.24521739129 33699.1525384615 7488.77426086956 31212.10612 27868.97685 35404.5282307693 25950.9858260869 25821.6274074074 29601.4966666667 45277.1640454546 25281.419047619 35480.0025714285 194670.836842105 13619.1572413793 8049.24761904762 37329.2656538462 23568.5675510204 1470.9013076923 5810.8521 26416.2972727272 3103.06777777777 10941.8972631579 15404.2819047619 [1235][M]+ [M+Na]+ 565.419 116 9 153 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M588T280 0.159360094733586 7.40989414043361e-07 0.00216450216450216 2.81026210997026e-05 0.00627572181209666 1 1 1 1.32694553723848 Sc:V_S 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 - -
M588T42 7.27621947334449 1.33160200796451e-05 0.00216450216450216 0.000182254305094746 0.00627572181209666 1 1 1 1.39531905258119 Sc:V_S 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 148.249160185326 1.5354120177155e-05 0.00216450216450216 0.000201922137497551 0.00627572181209666 1 1 1 2.26671539229935 Sc:V_S 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 - -
M589T361 0.109378258234442 0.000638962743182055 0.00216450216450216 0.00276092218639204 0.00627572181209666 1 1 1 1.61620233085566 Sc:V_S 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 - -
M589T439 0.230236209056655 0.0003331082868782 0.00216450216450216 0.00172147434234154 0.00627572181209666 1 1 1 1.31727264660917 Sc:V_S 0.163862755084587 0.119702828582209 down 13247 M589T439 589.353068834719 589.349185676244 589.355900565531 438.886 436.48 441.19 22 22 3214 3660.81299999998 2660.66571428571 3339.15670000002 6836.86517647057 5602.37538461537 4898.18333333333 9525.10185000003 6201.1147894737 6666.03125 6546.40882352941 7096.89555555557 6727.80320833332 6767.85292857142 8815.88097560977 9568.96799999999 14920.3435294118 14689.5552631579 6972.57173913042 13048.9846666667 13281.8289473684 4748.93086956522 3699.25080871582 6204.82421875 1479.55000000001 5250.21831054687 5935.02056012835 [M+H]+ 588.336 133 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M589T45 26.1834254303356 7.22932450866494e-05 0.00216450216450216 0.000583758023683885 0.00627572181209666 1 1 1 1.93598609041605 Sc:V_S 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 - -
M590T106 0.191420761102501 0.00774229802413137 0.025974025974026 0.0187605519104931 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.43981880432927 Sc:V_S 0.210834730791182 0.140010057024704 down 13252 M590T106 590.015026408418 590.013236092723 590.018932856732 106.1865 100.019 116.451 20 20 1311 6312.0396 792.761739130435 9860.84676923078 1725.01411764706 4086.23913043478 301.728383577787 5746.68054166667 7191.44678571429 4306.91428571429 6853.48548148148 6244.13014285714 6164.4448 5889.07129032258 3450.56157894737 6407.47910869565 2043.00638461538 3030.5088 2226.38021052632 12540.3852682927 3724.3824 412.985035931623 141.802528381348 5011.52025 96.729621887207 108.532470703125 613.945369720459 147 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M590T145 77.5486333715171 5.88742040400996e-05 0.00216450216450216 0.000505982468493751 0.00627572181209666 1 1 1 2.09401481061839 Sc:V_S 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 - -
M590T337 2.68306745552281 0.00715424441468126 0.00432900432900433 0.0175710155804068 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.00364473550765 Sc:V_S 0.534087984836005 0.155065185271222 up 13250 M590T337 589.865647202217 589.861822577584 589.870558368547 336.5065 331.322 352.306 14 14 1025 1787.3702 1825.88421052631 1435.19654192243 1679.21903004366 1795.55588235294 862.888499999997 3579.92316 1488.8810909091 538.929000000011 1310.904 1387.99285714286 3043.22071838379 1726.64276123047 1450.578 1635.31974283854 995.916955566406 526.522333333337 903.518316650391 938.252800000004 459.926310221354 3011.1612874349 2210.64000000001 1288.4775 1982.35718994141 3800.82416130515 2225.35277709961 [1236][M+1]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M590T439 0.264002502639373 0.00561641718780366 0.00216450216450216 0.0144966447589479 0.00627572181209666 1 1 1 1.2299471785174 Sc:V_S 0.256936344601823 0.0176437561882411 down 13262 M590T439 590.35612354707 590.352399299838 590.360626585282 439.115 437.089 442.154 15 15 1709 1645.89381190709 1230.21392857143 1598.19727870396 3221.72507692308 1822.77688888889 2136.66874999999 2762.3505 2404.15999999999 2017.5270909091 2970.50916666666 3409.7844136556 2950.27465565999 3101.19591522217 4430.90935407366 3523.914 5334.91428571431 5371.0447368421 2339.15573076923 4456.42633333333 5345.17675 2031.26552581787 2356.58558238636 3138.81023337624 1773.81696428571 2718.20700327555 399.593999999998 [M+CH3CN+H]+ 548.325 133 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M590T45 15.9670564718601 6.84251574951999e-05 0.00216450216450216 0.000564503236930427 0.00627572181209666 1 1 1 1.68202811089805 Sc:V_S 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 - -
M591T145 3.91840535336229 0.00446855301197249 0.00432900432900433 0.0121080382027565 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.20617577130788 Sc:V_S 0.472173202615876 2.48987894785224e-09 up 13273 M591T145 591.229490483259 591.228311450776 591.23088372709 144.836 131.631 152.989 14 14 8202 16646.5759414361 15405.6007154933 10576.3868300494 13939.5903481537 13349.8183240704 22313.4003214343 11713.28 37318.8703703704 74715.3450638298 71086.27986 42797.0556458333 42303.9305862069 72530.7186019417 32302.2745 23305.8170833144 12059.7327646891 31446.8088658651 13038.791809082 3920.62861721332 26454.4832451862 132122.874489796 65290.774962963 44086.30064 46423.380275862 81656.5306818182 127520.482702703 [1239][M+2]+ 22 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M591T161 5.12893525919278 4.63376689130565e-05 0.00216450216450216 0.000431522617384881 0.00627572181209666 1 1 1 1.02336725727028 Sc:V_S 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 0.0886470201151278 0.000947065954880161 0.00216450216450216 0.00367116862232972 0.00627572181209666 1 1 1 1.6713886757076 Sc:V_S 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 0.212200041334099 0.00759625068881062 0.00432900432900433 0.0184484857154196 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.19160114367527 Sc:V_S 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 - -
M591T356 8.04074253299262 0.0122430973128282 0.0411255411255411 0.0270313793628022 0.0710421667665276 0.861111111111111 0.596527777777778 1 1.19745554311417 Sc:V_S 0.149555211969363 0.100759310447645 up 13270 M591T356 591.167564304904 591.162320984403 591.172822480137 356.194 345.108 360.204 29 23 41115 15189.99265 20446.4183333333 76968.6058333335 6697.75714285715 9411.42222222221 21929.3388888889 37502.4783157893 40938.434736842 39519.9894736842 37626.3294736841 41314.1477777777 40140.8526315789 56296.6948260869 42859.4174210525 8239.25284615384 914.328000000003 7190.51666666667 6629.11796951294 2940.44666666667 7331.45595238095 156347.9715 134115.452526316 9664.82311746349 40529.798122807 10257.1139128312 62354.6228571428 [1243][M]+ [M+H]+ 590.17 134 11 154 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M592T145 3.4865013664018 0.00858988106979353 0.0151515151515152 0.0203406307628525 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.00765325127714 Sc:V_S 0.412950657852403 5.10739930528026e-08 up 13284 M592T145 592.231469047772 592.222966489332 592.234589674107 145.405 128.562 154.152 15 15 2392 4887.65380337364 3231.4256166157 2316.86888005183 5282.19110984802 1478.064 661.388 3272.10625 15197.61225 13857.9996337891 8594.69430434783 5548.835625 12193.5833103448 8838.92468181819 11457.4066153846 7674.36876487732 2827.40004505831 10339.5739281064 5016.31386375427 987.232593536377 9246.41107771132 39247.0007017544 28479.5313606557 13879.048 6937.79468749999 16550.5018181818 25270.7402597403 [1239][M+3]+ 22 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M592T280 0.167259881754957 0.00320748274292346 0.00216450216450216 0.00936205923747547 0.00627572181209666 1 1 1 1.3777899364658 Sc:V_S 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 - -
M592T413 5.6988311025054 0.000376493947532471 0.00216450216450216 0.00186894055562601 0.00627572181209666 1 1 1 1.26325414361317 Sc:V_S 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 15.0650163932243 3.26191252187932e-05 0.00216450216450216 0.000338971371165234 0.00627572181209666 1 1 1 1.50825501245652 Sc:V_S 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 0.0446120204876578 0.00336190169682153 0.00216450216450216 0.00969009027936523 0.00627572181209666 1 1 1 1.37450438724715 Sc:V_S 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 - -
M593T41 7.38985482431753 2.02241726112859e-05 0.00216450216450216 0.00024437368693822 0.00627572181209666 1 1 1 1.29555883647446 Sc:V_S 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 0.252874623198154 0.00522196653750542 0.00865800865800866 0.0136355005601408 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.12891450656326 Sc:V_S 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 12.8606526616681 7.22476105855747e-05 0.00216450216450216 0.000583758023683885 0.00627572181209666 1 1 1 1.52840529819391 Sc:V_S 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 0.101583275018048 0.00465129860724673 0.00216450216450216 0.0124681526961696 0.00627572181209666 1 1 1 1.19780144965695 Sc:V_S 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 - -
M595T230 0.0171719702982124 0.00277687030760755 0.00865800865800866 0.00833273716348697 0.0193705438234458 0.944444444444444 0.75 1 1.76674197909145 Sc:V_S 0.130874901727036 0.0207868457902825 down 13314 M595T230 595.143702296775 595.13536145069 595.144658394739 230.247 226.671 233.777 16 16 73125 28652.4442105263 3237.24647368421 8863.763 1195.12067522321 2452.14192199707 3372.87777777778 61548.047736842 68220.112 69154.7242857142 84153.672 80844.73515 70584.3576842105 76106.6772631579 85373.3066666667 247268.720306396 21081.9315789474 76958.9099999999 53116.0868353593 2212.8481326633 358405.018333333 6749.67094285715 5933.56113688151 1214.7975112915 4131.13664245605 1134.58049665179 803.584335327149 [1251][M]+ 146 5 209 TRUE FALSE 0 0 1 0 - - - - - - 3 kaempferol 3-O-(6"-O-p-coumaroyl)-glucoside;kaempferol 3-O-(3"-O-p-coumaroyl)-glucoside;kaempferol 3-O-(4"-O-p-coumaroyl)-glucoside CPD-14976;CPD-14988;CPD-14991 3 Tribuloside;7-Dehydrologanin;Deutzioside C17140;C11668;C11669
M595T257 0.0127470903357485 0.00167784116075633 0.00216450216450216 0.00565874312306719 0.00627572181209666 1 1 1 1.93329567147999 Sc:V_S 0.0824805773814773 0.0683754403977224 down 13313 M595T257 595.143432078501 595.130000124597 595.144606019843 257.099 250.104 261.976 19 19 85354 52509.4857635498 12475.4336666667 14736.1946275499 6433.16554019326 6974.66099999999 9135.69407958984 123223.59595 110083.403093023 119546.135535211 118744.428102564 124170.473368421 105787.630307692 134375.406 125499.82097561 502980.095631579 62742.0381212121 119826.25 242913.070767442 15246.4828108108 1269645.28289552 5946.16799999997 8217.06678660323 7573.54561767578 5970.19886363635 6692.18763397961 4384.03482758621 [M-2H+3K]+ 480.27 [M+2K-H]+ 518.226 63 10 191 TRUE TRUE 0 0 1 0 - - - - - - 2 19-O-β-glucopyranosyl-steviol;steviolmonoside CPD-14508;CPD-14502 0 - -
M595T31 18.881856622628 6.45051109031028e-05 0.00216450216450216 0.000541751608920458 0.00627572181209666 1 1 1 1.72638772777343 Sc:V_S 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 - -
M595T313 0.0159527000328826 0.00353099201268035 0.00216450216450216 0.0100275055780393 0.00627572181209666 1 1 1 1.70020204325348 Sc:V_S 0.370067630121577 0.19325634662612 down 13312 M595T313 595.143261621032 595.132261737426 595.143968619893 313.0595 295.4 322.164 22 21 145914 24393.3274117647 32069.7653052289 18416.0704 31601.7234172821 14643.3555 10035.4314444445 179291.239333333 165893.179054054 386081.321454545 478843.506909091 509301.51541791 308543.064695652 366455.821971831 345031.967812499 1298219.95507042 45963.9055 322011.103628572 162671.779310345 25812.2543333333 1964822.40048485 16671.2441904762 18280.3060465116 13173.7371280751 4459.88400000006 12550.421758016 19307.713645468 [1249][M+2]2+ 36 13 405 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M595T314_1 0.176418038560573 0.00188521394391458 0.00216450216450216 0.00616878940679201 0.00627572181209666 1 1 1 1.03194017634382 Sc:V_S 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 - -
M595T40 11.9281676775981 2.26861510891907e-05 0.00216450216450216 0.000265923308430324 0.00627572181209666 1 1 1 1.48977671000204 Sc:V_S 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 7.10513746857577 2.24851201033565e-05 0.00216450216450216 0.00026409346359157 0.00627572181209666 1 1 1 1.31808601626756 Sc:V_S 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
M595T413 0.0372249536398773 0.00028110734217972 0.00216450216450216 0.00151743756749631 0.00627572181209666 1 1 1 1.75165522632768 Sc:V_S 0.338036601952148 0.25514023776172 down 13319 M595T413 595.143039402322 595.140567275026 595.145984204697 412.902 405.736 419.215 17 13 27533 6697.43183109678 7167.33167488344 7393.98543622417 3593.56681518555 3470.21555989583 2958.08313395182 29230.707 45682.1452799999 58808.7759602865 42606.1242857142 61783.5574999999 49133.75 90416.12248 62414.5351351352 260187.305 117930.5702 34604.5140000001 156105.773896104 20514.9878 197562.854999999 13470.633016733 7692.85665189303 6827.10579270583 8022.6096089681 5587.98902239118 5748.42639378139 55 5 282 TRUE TRUE 0 0 1 0 - - - - - - 3 kaempferol 3-O-(6"-O-p-coumaroyl)-glucoside;kaempferol 3-O-(3"-O-p-coumaroyl)-glucoside;kaempferol 3-O-(4"-O-p-coumaroyl)-glucoside CPD-14976;CPD-14988;CPD-14991 3 Tribuloside;7-Dehydrologanin;Deutzioside C17140;C11668;C11669
M596T314 0.0333912523644441 0.0018444612421673 0.00216450216450216 0.00607772724892403 0.00627572181209666 1 1 1 1.62422257357305 Sc:V_S 0.506016328548166 0.12094205912646 down 13334 M596T314 596.146280162083 596.140944226763 596.149266788316 313.5675 309.574 317.479 22 22 51223 16384.1422105263 11630.9444705882 18287.9873 11319.744 6998.67499999997 29480.7854368148 26009.2097999999 50982.2696842105 132776.8153125 128066.23209375 186702.212946429 83544.2953125002 119164.370285714 170072.767761905 285688.979432432 54350.736 119042.590090909 51832.8079411765 17318.0531764706 704851.513787879 12791.2348421053 12602.5296428571 19536.5467145366 25989.1691231563 17676.6031376008 7351.02962962963 [1249][M+3]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M596T41_1 5.65802375035114 0.000394847915739731 0.00216450216450216 0.00193749037785978 0.00627572181209666 1 1 1 1.13413284109812 Sc:V_S 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 27.6981341796883 3.98427438331972e-06 0.00216450216450216 8.2180901622263e-05 0.00627572181209666 1 1 1 1.73324299755439 Sc:V_S 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 7.50311069269932 0.000195860215570958 0.00216450216450216 0.00117786626826995 0.00627572181209666 1 1 1 1.45731945621292 Sc:V_S 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 134.017854655814 1.14640940850484e-05 0.00216450216450216 0.000164570639997453 0.00627572181209666 1 1 1 2.33508609462247 Sc:V_S 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 13.3681066940669 4.01286019214661e-06 0.00216450216450216 8.24811141242442e-05 0.00627572181209666 1 1 1 1.61826170657879 Sc:V_S 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 - -
M597T242 3.13740381227035 0.0202857124984477 0.0411255411255411 0.0406717465627984 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.20780158872595 Sc:V_S 0.295459968121701 0.234291966614999 up 13361 M597T242 597.249372251581 597.245175614399 597.251941965754 241.9345 224.918 261.976 24 17 5638 13708.9319367585 5391.95919230769 7316.28506249999 11355.8147391304 4233.78 11216.1444750977 21947.8528 16412.0764814815 12043.0506 17492.137969697 25536.9696764706 17639.3 19505.0471484375 8953.73643749999 746.545153846154 4809.26222229004 6114.50570678711 6246.46873474121 3418.0700302124 41851.2465187355 25767.5813793103 41700.3 38449.3762962963 16083.8152631579 19558.6941996983 56802.5987586207 65 1 36 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M597T314 0.324808080022447 0.0060268961029752 0.0151515151515152 0.0153041506442072 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.04181439402825 Sc:V_S 0.307601286888686 2.33835216322359e-08 down 13356 M597T314 597.148788559134 597.139974721475 597.154268347578 314.166 295.403 318.097 18 14 9911 49439.6611080685 34628.4497070312 62124.8086669922 30562.3736379523 42711.6180521647 37508.2696838379 36226.6662631579 21932.4073947368 35612.9986363637 51802.0125925926 51920.3045609756 31027.2884210526 29345.7583 49555.3512820513 83447.2650000001 20126.9138360656 25151.0422500001 23685.2254473005 32560.5880064123 71785.9288888889 50772.4363123576 18107.3938461538 12074.114516129 12347.8588235294 21962.8400153083 38322.3709428117 [M+CH3CN+Na]+ 533.131 36 1 299 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M597T333 4.43123712192201 0.000813674932517322 0.00216450216450216 0.00328628518777264 0.00627572181209666 1 1 1 1.19080254296769 Sc:V_S 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 107.711754227496 3.88888587580138e-06 0.00216450216450216 8.13552157327345e-05 0.00627572181209666 1 1 1 2.20487581256052 Sc:V_S 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 0.225787045675123 0.00676484928939314 0.00216450216450216 0.0168006618283471 0.00627572181209666 1 1 1 1.2830851584511 Sc:V_S 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 - -
M597T41 4.62489126175142 0.000717826069573094 0.00216450216450216 0.00301194900070338 0.00627572181209666 1 1 1 1.27066588177707 Sc:V_S 0.116201228629064 0.115858749660813 up 13360 M597T41 597.228889317913 597.226246650045 597.235955910549 40.83 38.428 54.969 23 22 10936 6160.97014285714 3010.6056 6590.48076923077 3853.51076923077 4914.99352941177 8679.11904 17581.7458666667 18804.8896875 18675.36 22551.0893714286 20298.6733714286 18881.6470588235 15416.6427777778 19660.1665555556 4225.01999999999 1563.61366510391 4733.14916666667 3057.70020810296 983.520155906677 6668.07552631579 34426.1061052632 30320.4464821815 16843.2259411765 16349.7048333333 14744.2577037037 22104.4036363636 [1253][M+2]+ 10 2 351 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Cannabisin;8-Ethyl-12-methylbacteriochlorophyllide C17906;C21431
M597T422 0.365509746035321 7.56841642263019e-06 0.00216450216450216 0.00012263500135477 0.00627572181209666 1 1 1 1.1026316065627 Sc:V_S 0.219711777892692 0.171820682403796 down 13363 M597T422 597.296563391329 597.292597704396 597.301242011963 421.761 420.461 422.979 18 18 2734 7237.23176470589 5787.06105 4783.03166666668 6511.00411826686 5391.58666666668 6261.11894117645 6616.34564999998 5963.22105263159 9081.51685714287 5737.56100000002 5359.63522338867 6536.9568627451 5906.45321052631 4296.55100000001 8893.547625 11092.1765217391 11137.28 6275.33421428571 6399.57548275863 11186.5130454545 5230.13844568589 3453.74939727783 4215.37424065085 2654.22665259952 4090.74681181066 3725.67784926471 [M+Na]+ 574.302 5 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M597T477_1 16.8253606915347 1.38321845828556e-06 0.00216450216450216 4.1066917712281e-05 0.00627572181209666 1 1 1 1.7400791543194 Sc:V_S 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 84.9101892801315 1.32232359126206e-05 0.00216450216450216 0.000181831093128281 0.00627572181209666 1 1 1 2.21564669409048 Sc:V_S 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 - -
M598T344 132.43174322748 4.14959554722816e-07 0.00216450216450216 2.06058207205549e-05 0.00627572181209666 1 1 1 2.31616209888224 Sc:V_S 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 - -
M598T41 4.85591405493566 0.00130214613466083 0.00216450216450216 0.00465566738890252 0.00627572181209666 1 1 1 1.2962016094505 Sc:V_S 0.174142540210321 0.175045308635468 up 13374 M598T41 598.2328081805 598.229607802742 598.238380316488 40.74 39.182 44.786 17 17 4330 2488.4574 703.033507713905 2723.66 1758.55055555556 1513.25174331665 3530.8 7219.76269230769 7115.63592857143 4789.456 6061.01952941176 8668.74117857143 5740.86 6385.39331817627 6791.98156 2124.89512973362 797.49903793335 1759.23333333333 1061.52318318685 246.140839168004 1952.40866978963 11188.2915789474 13053.5228571429 8324.88361111111 6172.27235294118 6296.03049879808 8361.33366666667 [1253][M+3]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M598T477 44.8099552593031 1.24408558531424e-07 0.00216450216450216 9.55994393891473e-06 0.00627572181209666 1 1 1 1.98600960446517 Sc:V_S 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 15.2187238763455 5.06062584923578e-05 0.00216450216450216 0.000454528480591788 0.00627572181209666 1 1 1 1.6898589808372 Sc:V_S 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 - -
M599T317 11.028591141355 5.34368527275178e-06 0.00216450216450216 9.94077654299726e-05 0.00627572181209666 1 1 1 1.57204044567334 Sc:V_S 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 0.348569132973521 0.00398113938489467 0.0151515151515152 0.011023611810694 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.07614388601518 Sc:V_S 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
M599T383 5.33892887366968 0.00546521636390396 0.00432900432900433 0.0141561023992992 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.1254840453315 Sc:V_S 0.0908115112997377 0.0704071345855047 up 13386 M599T383 599.192735554161 599.183063327436 599.193871569682 382.8885 368.373 384.291 16 15 25450 4214.82857142858 8546.09351002086 26710.2705715014 8421.69495646159 8213.22653336959 5640.95765547319 32775.9867777777 33255.9 25891.8436666667 32997.6092307692 28851.4768333333 28676.6040000001 29126.1184210527 33290.0653888888 5955.32356400923 7369.57749076511 5601.06491088867 5386.89676458185 3528.51255997368 5242.95820201527 88537.8284210523 82294.7421578946 10239.6352631579 32874.1423902439 19791.398 43697.2252105263 [1264][M]+ 23 14 36 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Geniposide;Labriformidin C11639;C08870
M599T39 52.4331204367087 1.05288078769813e-07 0.00216450216450216 8.47857494586775e-06 0.00627572181209666 1 1 1 1.95421040353747 Sc:V_S 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 7.88302302173372 0.00114046243721448 0.00216450216450216 0.00423097076851191 0.00627572181209666 1 1 1 1.0172961792758 Sc:V_S 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 35.5802253818474 1.08611980285422e-05 0.00216450216450216 0.000158285685422711 0.00627572181209666 1 1 1 1.91124011927031 Sc:V_S 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 - -
M599T501 0.221353718080392 0.0044664420930131 0.00216450216450216 0.0121080382027565 0.00627572181209666 1 1 1 1.40830072656188 Sc:V_S 0.307348028634739 5.36913610179357e-08 down 13397 M599T501 599.302668616034 599.298998064267 599.304443789474 500.9745 499.362 503.387 16 16 1633 1232.78881818183 1071.67061941964 2218.99696666666 2177.34977213542 1087.50356401716 1083.66398722331 4200.52312499999 2996.42760000001 3164.061 3990.5805 3925.82416216216 2052.0918 1868.9235861642 4636.84357894737 2131.85818181819 3479.24663157895 2001.78852631579 2525.02147222222 1202.7024 2987.08854545455 1813.66645050049 2456.17333333333 223.630099826389 395.117370605469 805.783227539063 641.912760416667 [M+3Na-2H]+ 532.346 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M600T336 5.29848404185086 0.00657067382561414 0.00865800865800866 0.0164364706739884 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.20887010454554 Sc:V_S 0.301268180185856 0.117305293009842 up 13405 M600T336 599.974651141733 599.967914660294 599.980858095572 336.5 322.462 346.177 23 22 3759 4542.22333333332 1397.76000000002 1843.78153846153 5724.39066666667 914.470874999991 1548.64210340712 2032.65266666666 1226.74285714287 1210.20900000001 957.047499999993 1582.377 1793.922 1267.26444444445 761.08828125 2544.41214285714 2109.86999999998 2611.19999999999 877.317777777777 156.56844414605 1999.98101128472 7460.05000000001 13593.17 1924.32400000003 15898.9617692308 4282.7763333333 5266.16071428571 [1263][M+1]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M600T39 39.1224152428635 2.64740197685108e-06 0.00216450216450216 6.31456493253124e-05 0.00627572181209666 1 1 1 1.90878672017017 Sc:V_S 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
M601T253 11.2655110027834 0.000968027210448692 0.00216450216450216 0.00374255044828848 0.00627572181209666 1 1 1 1.38789504283945 Sc:V_S 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 0.116978570461286 0.00309609230477225 0.00216450216450216 0.00909109820859323 0.00627572181209666 1 1 1 1.50610942584594 Sc:V_S 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 0.124659011915148 0.0179679187012404 0.025974025974026 0.0368788367366957 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.08227484212026 Sc:V_S 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_3 3.89845854402474 3.60566857559913e-05 0.00216450216450216 0.00036287940018731 0.00627572181209666 1 1 1 1.1745906839339 Sc:V_S 0.268996143913386 0.0566931172662862 up 13428 M601T313_3 601.20977882964 601.206090471644 601.219020853487 313.499 294.582 321.378 28 24 8877 7323.86333333337 48677.417627451 12979.8845714286 9177.3996842105 10327.2976470589 8244.49882352941 33145.2043604651 22388.1634722222 13484.6398888889 18258.97825 18699.6036363637 26264.1136842105 25478.2818725586 17527.1412105263 12132.7207631078 7319.8449361702 8070.94055555552 4847.46428571428 4241.75624999999 12578.7187567568 35240.6826551724 28075.3967391304 33772.7036470588 36556.167 37401.847826087 42428.352 [M+CH3CN+H]+ 559.169 36 2 199 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M601T332 0.226436307617565 0.00887609628479602 0.025974025974026 0.0208921449490184 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.04335920198252 Sc:V_S 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 - -
M603T204 4.66685621312765 0.00100357420957463 0.00216450216450216 0.00383832855626837 0.00627572181209666 1 1 1 1.2538584269323 Sc:V_S 0.127031268367334 0.121758829492533 up 13452 M603T204 603.203332286544 603.201190372505 603.206115631613 203.7745 196.864 210.769 20 20 11362 33539.0066666667 28775.8902028986 22748.5886363636 11089.9104 9922.25895652172 13354.8098227848 21028.3104761905 17225.7102692308 15975.909 15758.7848181818 14011.2532258065 20253.618125 18206.6995454545 18111.8547515869 7381.11230769231 4230.95398076375 11838.1075 6292.09680769232 1733.80746269226 7688.12695652174 70634.4074707031 77446.1914056396 48056.04 21169.04375 22345.6051030477 24245.804 [1276][M]+ [M+Na]+ 580.214 40 4 75 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 (+)-Syringaresinol;SN38 C10890;C11375
M603T223 13.8034790648473 3.54730324037069e-05 0.00216450216450216 0.000359151535960333 0.00627572181209666 1 1 1 1.56350089151484 Sc:V_S 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 0.294827490199557 0.00374637926909119 0.0151515151515152 0.010494682169813 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.02710690216059 Sc:V_S 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
M603T340 9.00670954833443 3.34600434048365e-07 0.00216450216450216 1.87328443005077e-05 0.00627572181209666 1 1 1 1.49906513969981 Sc:V_S 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 26.1391461786555 1.3858225539298e-05 0.00216450216450216 0.000185627235341534 0.00627572181209666 1 1 1 1.70451008087852 Sc:V_S 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 - -
M603T478 4.76134029466771 0.00171321155377261 0.00432900432900433 0.00574507365593398 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.07335586017544 Sc:V_S 0.47432049757449 0.240342363378394 up 13447 M603T478 602.977333327042 602.967690423293 602.981648143066 477.894 463.323 483.058 13 13 1523 1929.9238095238 1469.34980044158 1207.39612745202 1900.26368967692 1981.91610187033 5929.36571428571 6189.01149999999 3818.2314 5670.9048614502 9851.68161016949 5698.88413492838 11814.3474675325 8750.73558695653 2214.14916666667 2169.84558105469 932.885529785156 1504.84299432664 1059.51283333333 989.486549999998 2053.30290857951 2056.06227272727 5644.47317123413 2950.14343643188 4595.27225748698 2231.55999999999 5363.60533333335 [M+H]+ 601.963 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M604T35 15.6268695342511 1.35913156863299e-05 0.00216450216450216 0.000184035973557116 0.00627572181209666 1 1 1 1.51070526135255 Sc:V_S 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
M604T477 11.2234850908289 4.30268913917124e-07 0.00216450216450216 2.08175786869285e-05 0.00627572181209666 1 1 1 1.41639108924462 Sc:V_S 0.46997979185889 0.0891611922188008 up 13461 M604T477 603.9598618038 603.955059467717 603.963377379519 476.9045 472.306 494.405 14 13 3158 504.936845862347 370.25351784446 168.485733695652 895.852719624837 1192.51952847567 1166.24493142833 7537.62882352938 12218.46288 8152.47450000002 9410.7375 7162.71150000002 12896.6337931035 17423.032 2341.44672607422 986.866859436035 334.980449969952 626.1088503883 652.811482747396 411.23089726766 706.340794881185 5305.37769230769 8680.98313636361 6282.15079245282 2578.14326086957 3059.15945945946 1387.90325 [M+H]+ 602.961 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 ppGpp;guanosine tetraphosphate GUANOSINE-5DP-3DP;GUANOSINE_TETRAPHOSPHATE 1 Guanosine C01228
M605T166 6.76959085760717 0.00716105507565907 0.00865800865800866 0.0175840694495664 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.26255841553632 Sc:V_S 0.243913238258551 0.203961757744625 up 13480 M605T166 605.218102256506 605.213541330444 605.219729222466 165.5295 150.817 178.815 18 16 33969 37353.2798867925 12148.6089691162 21343.167 18814.1265 25830.32886 12667.0144 25657.2018 50385.2279911748 54936.4243783783 58829.8878563775 54870.9556235037 62340.0892181396 41961.4181538462 44018.404 12835.637 5054.57138061523 28036.9825384615 7015.50824558034 2350.97224005337 13228.0027407407 220288.35635443 52770.1132777779 177214.021018982 72376.5696701542 14169.0562000001 28593.3143571429 27 9 81 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M605T315 0.215154440405564 0.00342337594505965 0.00216450216450216 0.00980505386043083 0.00627572181209666 1 1 1 1.162009970518 Sc:V_S 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 4.30473909438524 0.00130246867898697 0.00216450216450216 0.00465566738890252 0.00627572181209666 1 1 1 1.00905143283246 Sc:V_S 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 3.79775618372223 0.00172434805774738 0.00865800865800866 0.00577089670223056 0.0193705438234458 0.944444444444444 0.75 1 1.01064481233606 Sc:V_S 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 34.8608639276836 0.000554525855038723 0.00216450216450216 0.00249494087429154 0.00627572181209666 1 1 1 1.87239237595775 Sc:V_S 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 - -
M606T38 3.52050664992702 0.000328442454728638 0.00216450216450216 0.001704855602757 0.00627572181209666 1 1 1 1.08306806851116 Sc:V_S 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 - -
M607T147 10.3724427851745 2.33964812952097e-05 0.00216450216450216 0.000271485570835692 0.00627572181209666 1 1 1 1.60103273610032 Sc:V_S 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
M607T163 8.12733722860428 0.000153366644453543 0.00216450216450216 0.000992913898039815 0.00627572181209666 1 1 1 1.45335763798319 Sc:V_S 0.422914185952365 0.108122106100138 up 13502 M607T163 607.175598517724 607.17250811496 607.181030124898 162.9945 140.962 176.718 16 13 12303 7208.34214019775 5738.92991129557 7830.625 4679.52992307692 2976.44723076923 6531.62995605469 35413.6203809524 38544.5232490091 25400.8292222222 9310.83599999999 13167.3367222222 37664.862906205 38592.1160083347 21825.1822727273 5281.33773913043 1961.15915384616 7690.93769073486 4936.79 1343.83555755615 7753.39279656661 110821.561899286 23940.5312 22409.6671428571 35374.5807861328 38457.9597724466 18278.82525 [M+K]+ 568.203 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M607T304 2.58931557552257 0.000311379914864311 0.00216450216450216 0.00164239284838928 0.00627572181209666 1 1 1 1.01004973774638 Sc:V_S 0.263900511338341 0.135840067801637 up 13507 M607T304 607.223559292896 607.21582728142 607.227258608251 304.48 301.668 320.249 14 13 4305 20737.6425737705 8934.44747619046 11931.4 12051.0202765832 9278.44979095459 7353.99000000002 9797.68571428571 9856.70069230768 9829.41065217391 8837.80518518519 13273.6048095703 12475.6690645161 14769.1288851224 5941.57453846155 6442.29555555557 10506.9831848145 8715.63310344828 8081.72880808512 3586.05046153846 11516.3468078613 24356.5600341797 17706.9849472046 29050.7030461629 14563.2919497283 18746.8063061523 19112.6386340332 [M+CH3CN+Na]+ 543.204 [M+CH3CN+H]+ 565.186 50 1 247 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M607T477 89.9809345422699 4.25384096211149e-06 0.00216450216450216 8.53340294854387e-05 0.00627572181209666 1 1 1 2.17253154099999 Sc:V_S 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 20.7802254193001 8.31719707407961e-08 0.00216450216450216 7.5889358472033e-06 0.00627572181209666 1 1 1 1.77287458465422 Sc:V_S 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 - -
M607T513 0.281274571617885 0.000120112159557558 0.00216450216450216 0.000832640719291397 0.00627572181209666 1 1 1 1.18869223803131 Sc:V_S 0.2606434518005 4.00529046545838e-08 down 13499 M607T513 607.090458275137 607.086898539741 607.096118641793 512.9135 510.318 514.787 18 18 2734 7798.09011764707 6860.17411764707 3416.80524758732 8670.38635294115 6850.35824999999 8310.0325789474 7757.39409999998 7059.92490000003 6758.62717391303 5115.93599999997 6679.16526315787 5232.52871428571 3233.36249999998 8138.64599999997 2952.36000000001 3727.08373333336 9287.708 3139.33733053768 2331.19999999999 4219.60766666665 2565.61575113932 2675.60671590169 1666.68530273438 1928.17139689128 1334.03498331706 2471.34724827817 [M+K]+ 568.125 6 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M608T477 51.4575194864356 2.71870061654559e-07 0.00216450216450216 1.6143314721579e-05 0.00627572181209666 1 1 1 1.95842916483717 Sc:V_S 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 46.457530724363 8.59580206030176e-08 0.00216450216450216 7.64600011068436e-06 0.00627572181209666 1 1 1 2.06312075820186 Sc:V_S 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 0.135029430476655 0.00868366799324689 0.025974025974026 0.020509016592327 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.07559602624702 Sc:V_S 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 - -
M609T316 0.293410844848825 0.0078602578687493 0.00865800865800866 0.0189876827127359 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.16132896195151 Sc:V_S 0.215657584084439 0.178972711494617 down 13535 M609T316 609.20389915134 609.20051702002 609.214731204291 315.6415 297.682 322.136 20 20 6835 13367.1016216216 14638.1405217391 29922.1309824562 12324.9696 26896.5347567568 16188.5805714285 33429.0712 30265.4771428571 27736.5384615385 32526.756 15855.4295652174 25837.9366666667 23020.9973095238 32758.6474761963 82575.9464416504 40303.7104797363 60499.8177193307 25154.8479452055 15042.504460798 33281.9279999999 52008.496084507 14612.0545714285 4404.67777777776 27514.4556100028 14038.2837037037 9051.43066666669 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M609T420 3.89165329131376 1.08900196672956e-05 0.00216450216450216 0.000158457872807419 0.00627572181209666 1 1 1 1.22571224107878 Sc:V_S 0.0526836023171609 0.0422076047080271 up 13532 M609T420 609.188369596153 609.185654864355 609.199585669441 420.392 415.567 426.164 27 26 17550 104390.297142857 35043.976125 46164.2566666668 28320.084 28744.6879999999 59672.4390000001 56511.2078076923 49004.8166896552 50261.2966666668 48219.8177037038 46563.2796153846 49142.5203571429 47464.5516666667 50291.0049655172 13722.9425555556 13031.5368888889 14642.1844897959 17852.7726666667 6063.56399999999 15961.1334782609 78273.9100000002 95595.6666666668 84343.2959999999 82714.2937777777 45891.1484210527 69636.7050666665 [1290][M]+ [M+K]+ 570.226 5 13 41 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M610T264 0.028526381500817 0.00596610957705016 0.0151515151515152 0.0151727342196363 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.59355658063778 Sc:V_S 0.370766529997453 0.228459489633328 down 13546 M610T264 610.162358319286 610.159463271862 610.164182301482 263.845 234.572 272.982 23 17 264330 20313.11975 6658.55958418413 15564.5186666667 5235.33783922697 3328.0555 7546.84899224175 94190.6795789472 112275.112894737 161193.549 63231.6709090909 94127.9675510205 136336.531578947 137943.846969697 46132.3841249998 261907.2858 131891.973157895 152762.992 122650.088421053 6293.82106933594 1007236.8215 6308.15490722656 6318.38518269857 4131.94153846155 6213.66989617599 6902.78765258789 5306.36373768682 [1289][M+1]+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M611T226 4.71718270197696 0.0104575604030384 0.00865800865800866 0.0238459149841975 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.05469833114787 Sc:V_S 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 0.16405556390693 0.000587314208204481 0.00216450216450216 0.00260568043240003 0.00627572181209666 1 1 1 1.04675257358463 Sc:V_S 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
M611T313_2 0.126628251012564 0.000124768238410648 0.00216450216450216 0.000855335381337605 0.00627572181209666 1 1 1 1.50986103344516 Sc:V_S 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 - -
M613T256_1 7.89191345060772 0.00960171197923413 0.00216450216450216 0.0222658798364409 0.00627572181209666 1 1 1 1.27795083921982 Sc:V_S 0.0708601363794109 0.0446036680852531 up 13595 M613T256_1 613.20859918122 613.206434949969 613.219477627655 255.93 253.725 260.391 14 14 32940 23157.6742698669 54338.6621704102 75289.7175292969 39503.4096679688 24583.1826680501 19939.6468577665 27536.5684210527 26509.819736842 28964.9255999999 32475.0794000001 29880.559047619 28738.5689473685 29054.6823461539 27743.5766666667 5794.69019839638 8900.59098307292 10668.0030856662 8009.04637993707 5925.67199707031 13218.9393093711 33618.3830434784 34527.53125 161837.5 17016.4115 208205.321636364 98690.4458947368 [1301][M]+ [M+K]+ 574.257 52 6 89 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 8-Ethyl-12-methylbacteriochlorophyllide C21431
M613T256_2 9.56597073525897 0.00130015134861189 0.00216450216450216 0.00465181966087339 0.00627572181209666 1 1 1 1.35837440204316 Sc:V_S 0.218930331104545 1.13650848980148e-08 up 13598 M613T256_2 613.245317282132 613.241303295272 613.247708631006 256.3145 254.264 257.789 20 20 32940 33917.5397101449 57302.1009500001 89381.7211764706 39317.9178947369 28838.4772222222 26112.9511578948 22700.8236 16516.27515 15832.5466666666 17298.81 14040.1405238095 12310.5557647059 18394.7472592593 10592.6289 3663.18800000001 6759.76116666665 8700.52999999998 9053.7425 7414.05870000001 7766.27428571429 31327.193717555 49997.6783718533 132346.994274902 32822.7090992647 179136.266491118 93485.463462428 [M+Na]+ 590.252 [M+H]+ 612.234 63 7 89 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Novobiocin C05080
M613T355 8.5827497818059 0.000340600191905522 0.00216450216450216 0.00174181664037983 0.00627572181209666 1 1 1 1.44963632535454 Sc:V_S 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 0.131869803724387 0.000461821200398562 0.00216450216450216 0.00218057504139996 0.00627572181209666 1 1 1 1.49976316345041 Sc:V_S 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 10.2932008805694 0.000366561855431615 0.00216450216450216 0.00183802190482093 0.00627572181209666 1 1 1 1.40290421689626 Sc:V_S 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 - -
M613T44 0.261327633624907 0.00329216093226809 0.00216450216450216 0.00954759153445386 0.00627572181209666 1 1 1 1.11047593670961 Sc:V_S 0.191656810745839 0.178528262619899 down 13600 M613T44 613.33851351075 613.335675184546 613.340574204712 43.764 41.202 48.839 26 26 23913 35295.1766666667 33945.7875454545 36266.34375 14314.7253333333 25851.8136451613 18444.9528571429 64434.3266666667 56226.9487368421 32604.6763846154 49874.838 47895.022 40008.3670909091 50387.881875 40974.7491428571 71654.0055 91196.0973125 37166.166125 24329.7515789474 74072.8536666666 27883.1488235294 18558.0230869565 18324.4947368421 23679.8338 15860.0365 18467.3979130435 23065.923 [M+Na]+ 590.349 77 13 66 TRUE FALSE 0 0 1 0 - - - - - - 1 2',3',4'-O-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone CPD-14634 0 - -
M613T468_2 0.254648527612916 2.21508121064499e-05 0.00216450216450216 0.000261472989895112 0.00627572181209666 1 1 1 1.03263662917951 Sc:V_S 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 - -
M614T256_1 4.26650990212154 0.00992198761416029 0.00216450216450216 0.0228060231436329 0.00627572181209666 1 1 1 1.13050279891739 Sc:V_S 0.0873730185132003 0.0771968887721517 up 13612 M614T256_1 614.212153540256 614.210087054612 614.21988303315 255.666 254.484 260.391 13 13 10512 9600.65662384033 10245.8246274202 11727.3957214355 7966.62694516389 12768.3258209229 8111.88550914418 12082.4936296296 9870.52639999999 11325.9949090909 11073.177 12157.8442307692 11121.5757894737 10881.7733181818 12577.6429231063 6911.4921072255 5238.81561556729 4995.72720059482 5134.98773054643 4607.23797607422 6101.92476819909 12938.5664545454 19418.0430769231 53873.544 13093.4629411765 63637.035263158 35575.2727272727 [1301][M+1]+ 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Isobutrin;Butrin;Eriocitrin;Neoeriocitrin C08649;C09616;C09732;C09805
M614T256_2 4.02442555492965 0.00199847939560733 0.00216450216450216 0.00645497864125147 0.00627572181209666 1 1 1 1.08303566114544 Sc:V_S 0.160928388200311 0.148373312264711 up 13613 M614T256_2 614.248908949342 614.242550085888 614.253272892185 255.871 253.604 258.385 17 17 10512 11520.5355 18668.7118947369 26268.2442105263 12730.875 11498.5 9672.78404761904 7573.82057142859 5473.35258333332 6434.70346153846 7709.12825925927 5085.456 7119.76999999999 8210.09550000001 6894.32281249998 6593.86886917917 5056.02491590712 6656.82361764706 1864.83818181819 5483.18080647786 3513.99685 13601.5011260986 17506.9743601481 42193.5815531413 15802.5771511302 50969.8496289934 31770.1713758196 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cannabisin C17906
M614T339 3.65448564298076 0.00112497186050072 0.00216450216450216 0.00418509230319428 0.00627572181209666 1 1 1 1.06858210343994 Sc:V_S 0.402879890264521 0.198894185065275 up 13607 M614T339 613.862459073529 613.858005928373 613.869310033872 339.3175 336.532 343.292 16 16 1240 1338.93833333334 529.96785714286 1110.39333333333 2011.11681818182 1286.89714285714 1746.17368421053 1645.19375 2312.64239142923 2009.38010215759 1639.12108333334 1125.90799999999 3846.336 2838.589875 1693.20000000001 715.830000000002 903.647223336356 959.244923076925 247.467636108398 537.660993303571 490.278045654297 3573.36000000001 2762.23449897766 997.542268880208 3909.32987758091 1942.47250000001 1117.09791666667 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M614T355 5.06435563832943 0.000122711436897989 0.00216450216450216 0.000846665706343695 0.00627572181209666 1 1 1 1.21639984737387 Sc:V_S 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
M614T44 0.218643191481428 0.00179975958703672 0.00216450216450216 0.00596217905460433 0.00627572181209666 1 1 1 1.23503418414415 Sc:V_S 0.159967363440468 1.16144298015432e-08 down 13615 M614T44 614.341855529298 614.337778440833 614.345575173537 43.89 41.202 48.13 26 26 7466 12195.48 9534.36499999999 10709.4685714286 5081.61623529412 8953.77454545455 5389.34714285714 21529.786 15743.4685714286 13202.1958333333 15498.4631428571 13864.9406470588 13013.85704 16586.5875 14493.185 26068.0483636364 33730.5088235294 11982.388 6644.17285714286 23568.4371428571 11584.33 5271.65742857143 6378.54641666666 7122.30707142857 5279.49411764706 6786.51272727272 5864.418 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 solasodine 3-O-β-D-glucoside CPD-13081 0 - -
M614T468_2 0.204197089443879 4.32183317574498e-05 0.00216450216450216 0.000413104005262063 0.00627572181209666 1 1 1 1.14735727514023 Sc:V_S 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 0.127830562789938 5.20281140288078e-05 0.00216450216450216 0.000463756282514551 0.00627572181209666 1 1 1 1.35359499008762 Sc:V_S 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 - -
M615T41_2 6.98797013754408 0.000135688636956677 0.00216450216450216 0.000906930815633684 0.00627572181209666 1 1 1 1.23835697543494 Sc:V_S 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 24.4326631592409 2.07056495191892e-08 0.00216450216450216 3.63337793130012e-06 0.00627572181209666 1 1 1 1.86865999634183 Sc:V_S 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 40.4182457250943 0.00333022071753158 0.00432900432900433 0.00962709736317156 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.70760090513425 Sc:V_S 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 - -
M616T427 11.7032803383611 3.63458910242803e-08 0.00216450216450216 5.27553877496869e-06 0.00627572181209666 1 1 1 1.62834639636834 Sc:V_S 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 84.885790226775 7.582772184439e-05 0.00216450216450216 0.000605618856247598 0.00627572181209666 1 1 1 2.33654616953231 Sc:V_S 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 16.4440646133517 2.99631472466935e-06 0.00216450216450216 6.87503928014912e-05 0.00627572181209666 1 1 1 1.50520812965077 Sc:V_S 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 10.9505779965053 0.000145879866311001 0.00216450216450216 0.000953517887237439 0.00627572181209666 1 1 1 1.46953141838257 Sc:V_S 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 0.0792678831241073 0.00365076256614183 0.00865800865800866 0.0102955182274237 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.45092980099263 Sc:V_S 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 - -
M617T409 6.33357761962288 0.00427337815641247 0.00216450216450216 0.0116735585345883 0.00627572181209666 1 1 1 1.1891807243157 Sc:V_S 0.278339298880557 0.0921832049585182 up 13660 M617T409 617.203727861353 617.20082340266 617.205703882758 409.203 404.839 410.384 13 13 13670 4475.44505509086 4187.80037841797 4401.82279146635 3427.55973632812 3411.09179178874 3612.25885479267 16493.2390588235 16993.642 24738.293382353 20758.4521052631 18861.087368421 18022.7416666667 22026.587368421 33171.9986486487 2513.17995849609 1564.70157656462 3008.64600174515 2652.24984130859 2345.17845388559 2234.48955790202 39334.6657894736 41961.348 10589.6235809326 52642.1589333332 6491.08772727272 28928.2884999999 [M+Na]+ 594.214 16 3 26 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Zizybeoside C17565
M617T434 3.32101322155308 0.00398544466540196 0.00216450216450216 0.0110329345258137 0.00627572181209666 1 1 1 1.06934280863023 Sc:V_S 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
M617T455 0.350547697126689 0.00810741710400231 0.00216450216450216 0.0194392003558364 0.00627572181209666 1 1 1 1.07292098286347 Sc:V_S 0.193757804795528 0.155629219469607 down 13663 M617T455 617.323357406525 617.31780801015 617.327574218502 454.9625 444.239 465.177 24 20 1990 2049.41536022368 4293.23 3125.89187754755 6032.87999999999 2687.872125 2875.46685943604 10563.5439302326 5866.25163636364 8031.67831578947 7172.23645454545 7848.45533333333 7799.3411304348 6730.7709032258 5621.79388888888 8440.08857142855 7776.82368421053 9063.52800000001 7095.59222222222 5531.73249999999 9645.2416666667 6434.47725219727 1051.281 3295.01544799805 3991.9663129534 5285.08285714284 1613.4025 29 2 17 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Prednisolone C13554
M618T249 6.98128843109758 0.000556082830944888 0.00216450216450216 0.00249918419090942 0.00627572181209666 1 1 1 1.31597016681335 Sc:V_S 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
M618T258 3.11154747563066 0.00501293294731105 0.00865800865800866 0.0131999672051012 0.0193705438234458 0.944444444444444 0.75 1 1.00431373088442 Sc:V_S 0.269884041492825 0.264765548611055 up 13675 M618T258 618.258435960936 618.254279925672 618.26493443144 258.493 251.202 262.754 25 22 8231 9803.30866666666 11480.2661875 4875.93250000001 21429.12 10607.7933243243 16927.9683333333 11550.8473928572 13525.9815789473 9513.62115789473 16807.0139615385 14492.92 20423.9478202233 10154.0591428572 12222.13125 7087.49505882351 2877.68263636362 6808.27771428572 8693.16984375 13226.6074594595 9314.89509090908 16955.2057142857 68622.4767857143 18271.4187011719 46415.8743461539 31325.4087666829 33027.2727272727 [1311][M+1]+ 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Fumitremorgin;100-2 C20564;C12408
M618T278 0.0803545157915912 0.00058140052984241 0.00216450216450216 0.00258529728795659 0.00627572181209666 1 1 1 1.52173809636405 Sc:V_S 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 5.26229753358947 5.47884266849017e-05 0.00216450216450216 0.000481425659592219 0.00627572181209666 1 1 1 1.20374870745063 Sc:V_S 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 4.00325265137851 0.0130649867408341 0.00216450216450216 0.0284162313312213 0.00627572181209666 1 1 1 1.19533670567743 Sc:V_S 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 0.133415430486482 0.0015679738282164 0.00216450216450216 0.00536697091807234 0.00627572181209666 1 1 1 1.18470817286751 Sc:V_S 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
M619T204 4.98654324274762 0.000700170219182309 0.00216450216450216 0.00295631981251239 0.00627572181209666 1 1 1 1.30899818738225 Sc:V_S 0.169077893546618 0.128452309626887 up 13682 M619T204 619.177543780454 619.170070585846 619.180522203103 203.939 193.868 210.61 20 19 8202 12459.9195 8522.35625925926 17359.30828125 9995.44305813697 9309.1326386588 14221.4704216867 12874.9134375 13117.8273448276 11551.6666666667 13236.1599534884 16984.3897674419 15619.602962963 13543.3397142857 17793.5416666667 7905.83429718018 4141.70605741228 4759.10480000001 6518.85070833334 2633.12999398368 4030.175 41963.2172040939 13626.2619166667 75847.4208235294 30191.6432432432 23321.4375483871 38347.7883870968 [1313][M]+ [M+K]+ 580.214 40 2 101 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 (+)-Syringaresinol C10890
M619T254 6.53115502447256 0.000198768553546824 0.00216450216450216 0.00118685722907568 0.00627572181209666 1 1 1 1.44898713734381 Sc:V_S 0.309358269991118 2.29302931918114e-08 up 13686 M619T254 619.23313302719 619.228214011635 619.237212159738 254.449 251.001 264.513 15 15 3625 7252.23457894735 4021.29 12276.619152832 10040.9026666667 6858.20545454549 12256.5333333333 8262.54145000001 10824.4161 11841.8934326172 9225.45874999999 9093.25136363637 12684.4581680298 6546.13454545454 4070.00708333333 1086.884 2881.65083333332 7162.64852142334 4254.16209640503 2414.62012939453 5499.89526875814 20121.9315098354 14828.8341578948 5645.65552941176 19834.0286415502 30548.0414289392 13214.3426470589 [M+2Na-H]+ 574.257 52 1 109 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M619T322 8.75347495374778 0.00386155141294058 0.00432900432900433 0.0107379990449249 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.31988839480835 Sc:V_S 0.0668481496950433 0.0530210933566742 up 13684 M619T322 619.197814810922 619.195953380976 619.199398354285 322.318 315.232 326.545 23 23 85017 24361.3484210527 10173.9801474179 19751.8925769231 8181.18000000001 20897.3877368421 18122.5648 63629.7759999999 71064.6766666666 67571.9206666666 68830.0764999999 70165.8738333332 63220.2446842105 70173.6783333332 73830.9894736843 7740.19277954102 4214.85146153848 17664.105 5420.53714285713 4071.83527329389 11516.310875 206107.982222222 177043.7225 16196.4995294117 171783.99627907 33291.0417931035 45177.5274736843 [1314][M]+ [M+K]+ 580.235 [M+Na]+ 596.2 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M619T333_2 7.50184774213758 9.6883002188455e-05 0.00216450216450216 0.000715485839654313 0.00627572181209666 1 1 1 1.44988114419575 Sc:V_S 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 30.9867313709702 1.01483529439373e-06 0.00216450216450216 3.33279847938188e-05 0.00627572181209666 1 1 1 1.82096360349674 Sc:V_S 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
M620T322 5.57200097948583 0.000952353413811866 0.00216450216450216 0.00368646441471252 0.00627572181209666 1 1 1 1.36850704365628 Sc:V_S 0.168758319694642 2.98730870874732e-08 up 13695 M620T322 620.200836038358 620.19687333294 620.2080564239 321.621 300.636 326.545 20 20 24585 8389.0945 4861.01321949678 5514.31426666668 4664.46041531033 6917.88200000003 8653.22214822208 15655.3484 24264.8230943396 26536.4581428572 25604.3981111111 21162.8981666666 20815.82688 26660.7 21901.872875 5214.60425000001 1058.46120000002 8293.5388888889 3460.89154411765 1880.89852725758 6369.15721130371 60811.5900000002 52459.2621052631 14685.872 45618.0067368421 21790.6564912281 20708.3668636364 [1314][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Clomiphene;Amaroswerin C08161;C17519
M620T38 11.7753500799762 1.99464769662503e-05 0.00216450216450216 0.000243016300199176 0.00627572181209666 1 1 1 1.49910227246386 Sc:V_S 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 4.55050712860747 0.00193049407616264 0.00216450216450216 0.00627850441575908 0.00627572181209666 1 1 1 1.08086334647141 Sc:V_S 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 4.84128111712932 0.00126461795614418 0.00216450216450216 0.00455937237362378 0.00627572181209666 1 1 1 1.16908386926843 Sc:V_S 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 35.6064786952396 7.78481478954947e-05 0.00216450216450216 0.000617584800814664 0.00627572181209666 1 1 1 1.93351578910984 Sc:V_S 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 0.098715479369267 0.000345158777898375 0.00216450216450216 0.00176053438253848 0.00627572181209666 1 1 1 1.26965905349384 Sc:V_S 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 - -
M622T474 0.0870187723663214 1.71615438746653e-08 0.00216450216450216 3.2543269570071e-06 0.00627572181209666 1 1 1 1.55137816581395 Sc:V_S 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 38.5140007206624 1.29557916513426e-05 0.00216450216450216 0.000179624106656645 0.00627572181209666 1 1 1 2.01561300440753 Sc:V_S 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 0.0944106912169435 0.000227338375179463 0.00216450216450216 0.00129496961094232 0.00627572181209666 1 1 1 1.3142796126024 Sc:V_S 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 70.3505094732974 3.39239675535147e-07 0.00216450216450216 1.88134003078619e-05 0.00627572181209666 1 1 1 2.19602477411105 Sc:V_S 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
M623T418 39.7629918078464 0.00149008721881645 0.00216450216450216 0.00515718440730792 0.00627572181209666 1 1 1 1.63118030433436 Sc:V_S 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 51.382728695108 4.71839467732683e-06 0.00216450216450216 9.19245974143963e-05 0.00627572181209666 1 1 1 2.03268684448133 Sc:V_S 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 15.2219149440267 0.000126778771206323 0.00216450216450216 0.000866591868065549 0.00627572181209666 1 1 1 1.6034960330635 Sc:V_S 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 51.7244289601898 1.26753143094567e-06 0.00216450216450216 3.85074083556284e-05 0.00627572181209666 1 1 1 2.0930695043361 Sc:V_S 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 0.129517771563402 0.00352952824953566 0.00865800865800866 0.0100257703865162 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.47567924047347 Sc:V_S 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 - -
M624T418 14.0459469075997 0.00845851685869875 0.00216450216450216 0.0200821451348387 0.00627572181209666 1 1 1 1.28463097856787 Sc:V_S 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 0.119247697398635 1.57793059014449e-06 0.00216450216450216 4.46075786157061e-05 0.00627572181209666 1 1 1 1.4423135877149 Sc:V_S 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 35.9270128266482 1.09589725631893e-07 0.00216450216450216 8.64729130371924e-06 0.00627572181209666 1 1 1 1.95639763017576 Sc:V_S 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 34.3949957700768 2.21438638050443e-05 0.00216450216450216 0.000261472989895112 0.00627572181209666 1 1 1 1.88557792231809 Sc:V_S 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 - -
M625T255 0.152076238021187 0.0177632914037167 0.0411255411255411 0.0365110169638982 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.05750176942423 Sc:V_S 0.246330342266052 0.244649780933413 down 13743 M625T255 625.174618016532 625.17123750014 625.177244109601 255.361 243.481 258.433 24 22 52210 11478.26176 9077.82942877875 16921.1371794872 7635.80379231771 5285.112 11945.2055615234 65136.3766250001 102474.63 105554.933830769 79328.8524166667 76753.0364999999 44413.7953846154 89744.5651666667 79497.0370833334 225584.045 135882.03656 128123.365384616 165966.590357143 9964.48053125002 399852.385399712 52299.9007142857 41131.7547142857 17105.6008695652 61750.631625 11694.1575806452 36433.4901132075 [1328][M]+ 52 11 351 TRUE FALSE 1 score{0.9815}adduct{(M+H)+}name{Narcissin}labid{n02704} 0 1 1 Narcissin - - - - - 0 - - 1 Zinc C03184
M625T320 0.00845133565716171 0.00292829212474435 0.0151515151515152 0.00868953319298822 0.0307768423697933 0.916666666666667 0.722222222222222 1 2.06227356456456 Sc:V_S 0.281153997512024 0.252614477734145 down 13744 M625T320 625.175024299289 625.172535829886 625.177089755907 320.09 316.921 322.744 17 17 799088 20980.6516129032 31148.9793491364 52503.0151578947 28314.4517535041 23108.56 20990.2664642334 164448.912 192900.2968 313922.032666666 163403.862 216884.454285714 331979.374800001 233520.117947368 259338.671785715 788133.408562502 630782.88 715670.724705884 474790.736111111 7403.54399999995 2865623.04125 14577.7683258057 14954.3234634399 6127.3023223877 17499.1072692871 4153.37299661075 7589.3398399353 [1329][M]+ [M+H-H20]+ 642.181 25 4 583 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Zinc C03184
M625T388 0.127977205109008 0.0130886478874311 0.025974025974026 0.0284494792406225 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.24428786464981 Sc:V_S 0.456279693439075 0.208103430364238 down 13747 M625T388 625.207775126597 625.203730456792 625.212115031805 387.5935 379.876 408.438 18 14 25491 10038.826875 23302.8357647059 20657.2058823529 7798.427 10226.5228 7318.1475 6121.48064705881 6117.48228571429 5913.42365217391 12869.6780891418 8430.61806451614 16536.9183082581 17011.9157142639 8858.74363636363 42728.9764442444 24770.5235811121 25000.501739502 27712.9645385742 4515.74156637753 156930.701599121 8937.67199999999 6411.6179 4454.35657552083 6247.07271082261 4973.2028503418 5020.312 73 1 19 TRUE FALSE 0 0 1 0 - - - - - - 1 baccatin III BACCATIN-III 5 Forsythiaside;Verbascoside;Methyl;Magnoloside;Baccatin C10456;C10501;C17393;C17678;C11900
M625T433 3.98799085983401 0.00519730460840945 0.00865800865800866 0.0135878830956348 0.0193705438234458 0.944444444444444 0.75 1 1.14258026217111 Sc:V_S 0.558577633720137 1.00073181063776e-07 up 13742 M625T433 625.111261610663 625.106730702134 625.114068100286 432.9885 429.895 435.709 16 16 6672 3259.65350020559 1903.98796929253 2441.05036010742 1926.46961412932 1360.28862762451 2376.83937956157 13947.4818 7507.99799999999 6624.00857142856 8594.97199999997 6098.78764285713 14161.2504 26097.7171875 11225.8902142857 4167.94682352943 2353.33094278971 3930.89652797154 2757.02030181885 781.45642857143 9747.55516052246 15082.0869069767 8865.14892592595 11207.1681176471 20474.2513571428 17883.52 23165.5733333334 [1327][M]+ [M+Na]+ 602.124 148 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 UDP-N-acetyl-α-D-galactosamine;UDP-N-acetyl-α-D-glucosamine CPD-14795;UDP-N-ACETYL-D-GLUCOSAMINE 3 UDP-N-acetyl-alpha-D-glucosamine;UDP-N-acetyl-D-galactosamine;UDP-N-acetyl-D-mannosamine C00043;C00203;C01170
M625T510 4.97837297653176 0.000182970832032321 0.00216450216450216 0.00112041045427291 0.00627572181209666 1 1 1 1.24821208433158 Sc:V_S 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 - -
M626T255 0.176356233815647 0.0043434541273381 0.0151515151515152 0.0118263062008138 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.13407656333696 Sc:V_S 0.308256167907669 0.292659547245555 down 13757 M626T255 626.178398785479 626.174233039042 626.180727208855 255.361 244.439 258.16 20 18 16489 8080.44839590567 3822.17123765212 9673.06913330078 3862.48834777832 3941.21653846154 5815.81884384155 42695.2684848485 20856.32 36834.9910638298 28959.68792 40799.9578482143 15313.4384999999 33020.6105217392 26423.0774347826 73057.2902222222 43845.7741600001 42994.6103703704 57963.2037037038 6064.28526687622 86795.746875 19494.2875862069 18030.1639047619 6417.87865883963 15798.7192857143 6001.03639003209 6703.12611111111 [1328][M+1]+ 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 peonidin 3,5-diglucoside CPD-10502 0 - -
M626T320 0.0179422305177095 0.00321616105379531 0.00865800865800866 0.00938121403448351 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.86599995160225 Sc:V_S 0.277904113921779 0.202751054653526 down 13756 M626T320 626.178980085725 626.176163099842 626.18427771185 319.989 301.823 322.744 18 18 237847 11370.6601524353 10835.2827148438 23948.4149411764 6404.98974074075 7126.24100000001 8534.44446339327 48123.6774117647 60048.9999999998 94339.0333529413 57843.5199999998 70819.5546666664 108168.216 85670.8283720931 83984.2324444447 241727.621142857 182204.213333333 219308.688235294 156460.750666667 4160.24999999999 871454.756249999 3762.03790909091 9936.20675086975 4021.16743469238 11669.4912597656 2973.00573730469 5319.83798756319 [1329][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 peonidin 3,5-diglucoside CPD-10502 0 - -
M627T305 0.165453627996673 0.000772805389862905 0.00216450216450216 0.00316717927181371 0.00627572181209666 1 1 1 1.1489223888044 Sc:V_S 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 0.123883179719489 0.00188580815348492 0.00432900432900433 0.00616901682262722 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.37904037703991 Sc:V_S 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 - -
M629T256 5.84254605283207 0.0141720203924553 0.00216450216450216 0.0303221917659867 0.00627572181209666 1 1 1 1.15128395905452 Sc:V_S 0.338744911451809 0.117397523572655 up 13789 M629T256 629.219949213306 629.216149184158 629.222981743038 255.677 249.244 257.789 19 19 34634 15398.89445 15380.1314 41514.5031578946 21648.5161578947 18723.8537 14767.6158 8319.61349999999 12476.2253846154 10685.099368421 19456.6659782609 17620.722 12631.5219583333 12790.6991627907 21918.6418235294 6473.35168011983 5450.86653658536 4177.29799999999 5656.61986792453 4994.11983324134 3649.756 16460.0810241699 33106.1993341861 13776.5427058824 27440.7761489362 196072.368777935 92694.763771644 [M+Na]+ 606.239 52 1 62 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cancentrine C09370
M629T315_2 3.77248964071653 8.34026158537116e-05 0.00216450216450216 0.000645532952331855 0.00627572181209666 1 1 1 1.18705665677714 Sc:V_S 0.0428825535756373 5.56909481164523e-09 up 13792 M629T315_2 629.240111687512 629.236406346737 629.243022813978 315.3835 313.272 318.554 26 26 38060 62204.8136000002 74721.1289999998 97973.3520000001 32768.4 45176.1377777778 72060.7193684211 73939.9624736842 73172.0990000002 67098.656181818 64994.498 63701.2876500002 69887.0642105265 71212.4693684209 64865.1149999999 19165.1866153846 18269.9156470588 32332.6498000001 19261.501 12338.1125 25973.736 85689.348888889 103040.877875 99914.7500000002 58896.8553333333 160001.4013125 133223.556500001 [1339][M]+ [M+Na]+ 606.251 36 13 201 TRUE FALSE 0 0 1 0 - - - - - - 1 pheophorbide b CPD-7062 1 Gnidicin C09095
M629T32 10.4653563670795 0.00704842718987292 0.0151515151515152 0.0173437334598861 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.2541220871785 Sc:V_S 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
M629T405 5.33087986728454 0.00466788059729388 0.0411255411255411 0.0124987749900588 0.0710421667665276 0.861111111111111 0.56875 1 1.12833514111294 Sc:V_S 0.273266026436022 0.251076079933929 up 13791 M629T405 629.237984347666 629.225240995884 629.239257547388 405.0695 386.201 409.121 14 13 16404 2929.7308 6623.24289731626 11703.4816272442 3594.75694861779 4714.05064039964 4362.80327917028 20835.03672 21468.6394285715 28316.3700307692 20996.8419047619 10351.9661111111 24695.9761764706 21788.0358508301 29367.6479999999 4651.94715033637 3418.20331787109 3669.16903799552 3843.4110529973 766.489095052083 5390.88014690693 47601.5789473684 54358.4681250002 15575.7893333333 30447.022860823 5229.18823529412 29758.055625 112 9 293 TRUE TRUE 0 0 1 0 - - - - - - 1 pheophorbide b CPD-7062 1 Gnidicin C09095
M629T468 0.164761285620949 1.01527526547248e-05 0.00216450216450216 0.000150170418005464 0.00627572181209666 1 1 1 1.23101096710548 Sc:V_S 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 - -
M629T486 3.01486934442761 0.000774039385264767 0.00432900432900433 0.00316976003223889 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.00419732539822 Sc:V_S 0.257315701354112 0.237042522499864 up 13784 M629T486 629.12991934501 629.127514178265 629.132228511579 486.29 479.466 498.465 27 23 3047 8200.32110000002 8209.3546 9577.34579661018 2789.06903533936 2901.03815384615 6891.47307692306 14150.682 8869.63019047618 9035.70400000003 7600.83659999997 8756.57509999999 7351.38389473684 10992.9921428571 6041.45984999998 1806.05618181818 4019.24438461538 2397.05401932566 1637.95944 827.781466529483 2343.01738095239 11963.502122449 10625.6 5244.20619047618 4803.41511111113 6628.91666666667 11598.8047017544 [1335][M]+ [M+K]+ 590.167 132 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M630T163 10.7864355507646 0.000140386155022434 0.00216450216450216 0.000927779665316898 0.00627572181209666 1 1 1 1.47693712982621 Sc:V_S 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 - -
M630T315_2 3.50009057505943 0.000186407203055773 0.00216450216450216 0.00113730642777723 0.00627572181209666 1 1 1 1.15744773273601 Sc:V_S 0.0763387754385236 0.0747978673746681 up 13802 M630T315_2 630.243291216627 630.240281846431 630.249593623176 315.3285 313.126 318.097 26 26 12600 23488.626 28307.9223 32468.1003076924 16408.7315 16031.4608571428 21097.7770000001 23378.0025 27669.8348181819 23275.971 23053.1062500001 22480.63 26268.5173333334 22212.5197894736 22360.9204615386 6276.80711111112 3632.02782142857 11336.4884117647 6944.1692307692 4753.23647058825 10040.8332500001 20832.2382727272 36754.2638461538 31721.9708928572 24678.2056521739 49482.7584500001 41753.0600000001 [1339][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M630T468 0.14190897276354 1.07880720038322e-05 0.00216450216450216 0.000157559456582677 0.00627572181209666 1 1 1 1.30877865923706 Sc:V_S 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 0.238715223291583 0.00528159786084442 0.00216450216450216 0.0137532106422919 0.00627572181209666 1 1 1 1.04043785332923 Sc:V_S 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 - -
M631T316 3.37207036055827 0.00179493204629672 0.00216450216450216 0.00595121716534421 0.00627572181209666 1 1 1 1.16470413829188 Sc:V_S 0.202773477977232 1.40552814530226e-08 up 13819 M631T316 631.245574282723 631.236699654643 631.248564689737 315.932 314.617 320.249 15 15 10178 10020.7799999999 11547.2861875 10143.8805714285 13680.5815734863 14236.937226795 8451.44235294114 21734.8502727273 15282.7589666667 18358.6874545454 20533.7214814815 20305.9764535087 23288.7064092727 29987.1553846154 21736.23 10882.0474330357 10583.2370910645 15563.723236084 2829.53676923078 8049.06643516139 5811.07418181821 31061.3037109375 30518.8648333333 53747.9748 36989.7058266088 47068.5599999999 49323.8927272727 [1339][M+2]+ 36 6 53 TRUE TRUE 0 0 1 0 - - - - - - 1 71-hydroxychlorophyllide a CPD-7015 2 7(1)-Hydroxychlorophyllide;Bacteriochlorophyllide C16540;C18156
M631T405 10.512947438824 0.000245813827864624 0.00216450216450216 0.00137293737491895 0.00627572181209666 1 1 1 1.48954607386282 Sc:V_S 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
M631T409 9.0912626683626 7.81209284921552e-05 0.00216450216450216 0.000619330921296203 0.00627572181209666 1 1 1 1.49179158222364 Sc:V_S 0.232448555178783 0.210298470342915 up 13818 M631T409 631.234113918835 631.228282153358 631.240740408837 409.203 401.838 410.53 13 13 13328 4887.62145996094 2243.63654625934 3999.98243248981 3450.1853345788 3539.79943847656 2105.73764801025 15149.571375 12314.672 18584.63925 9115.43299999997 10499.1831578948 11372.16 14437.7805882353 14982.9062083334 2350.3795590608 1399.73376464844 1822.64517084757 2084.36936884341 637.228897758152 2002.35395258123 22747.4718200684 17407.332 12017.8473684211 68219.5365 13338.8211 19126.7561578947 16 4 46 TRUE FALSE 0 0 1 0 - - - - - - 2 71-hydroxychlorophyllide a;pheophorbide a CPD-7015;CPD-7061 3 7(1)-Hydroxychlorophyllide;Bacteriochlorophyllide;Pheophorbide C16540;C18156;C18021
M631T481 4.08815073544983 0.00012128897035619 0.00216450216450216 0.000839287342171429 0.00627572181209666 1 1 1 1.22175472697121 Sc:V_S 0.245492698142753 0.0427647585857991 up 13813 M631T481 631.145811626587 631.138085421496 631.148890347592 480.531 474.436 482.835 26 26 10498 11737.5206666667 12488.1527777778 13162.5061578947 6290.42133333332 5622.93666666665 15932.2488888889 37116.142736842 28661.86575 21962.15125 22096.8352941177 23791.1325000001 20259.9525000001 19762.8 16847.7331578947 4531.43662500001 4225.57442857144 7262.013 2337.698 1621.57588235294 4720.5749375 17683.3731666667 27531.010137931 13226.15 28533.97125 17374.7831578947 25895.2460526316 [1344][M]+ [M+K]+ 592.183 120 5 58 TRUE FALSE 0 0 1 0 - - - - - - 3 CMP-N-glycoloyl-β-neuraminate;1,2-di-O-sinapoyl-β-D-glucose;7-O-methylvitexin 2''-O-β-L-rhamnoside CPD-262;12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE;7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE 4 Cyanidin-3-rhamnoglucoside;CMP-N-glycoloylneuraminate;1,2-Bis-O-sinapoyl-beta-D-glucoside;Isoswertisin C04491;C03691;C04275;C12629
M632T480 3.34810960434386 0.000740259203022313 0.00216450216450216 0.00307643246727937 0.00627572181209666 1 1 1 1.09700931607493 Sc:V_S 0.214301773507656 0.0170879853230305 up 13828 M632T480 632.14909263966 632.14566826656 632.154912178113 480.215 473.766 482.757 20 20 2377 4315.34510685847 3341.32666666666 4460.60718750001 1610.09977777777 2238.56480407715 4860.65454545455 9102.26624999998 6259.90724999999 5224.48289999997 7092.93646153843 6659.78666666665 5810.20690909088 5619.40676470587 4235.62326666665 1378.40769230769 1019.19173020583 1685.86166666667 552.131652832031 486.516744760367 2081.30724879674 4015.15333333335 5761.97165217391 3529.47675 6355.26461538464 3834.35 4846.39999999999 [1344][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M632T501 0.211717111484813 0.000627277028294458 0.00216450216450216 0.0027233613611829 0.00627572181209666 1 1 1 1.06275857069156 Sc:V_S 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 6.19335438623435 0.000599059891034659 0.00216450216450216 0.00263650590204524 0.00627572181209666 1 1 1 1.12735953725712 Sc:V_S 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
M633T295 5.28129960494661 0.00107278377316049 0.00216450216450216 0.00403736197856846 0.00627572181209666 1 1 1 1.13561113253533 Sc:V_S 0.593770236041717 0.228061149451844 up 13847 M633T295 633.269342932629 633.26032420042 633.274569531356 295.4225 280.995 299.085 14 14 7817 5824.87200000001 4624.73291913201 5865.55218146829 2637.83142089844 2093.74426269531 3389.88067287869 14280.8706 11832.3469444445 11697.6752811008 13403.9290434783 12201.2666666667 15394.2167142857 12343.68 38822.2474888889 2477.22881721048 1675.65979003906 1756.211875 1818.83278521369 1076.33349609375 4058.72116268382 50918.6684615384 26813.7726 9389.80125000001 14635.6698698156 10087.7631428572 14108.3 53 2 105 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M633T321 3.2772288297782 0.00276510512053505 0.00432900432900433 0.00830167030187197 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.06480966328972 Sc:V_S 0.240151923811183 1.85624920555333e-09 up 13841 M633T321 633.177944630703 633.172501925793 633.183139293596 320.876 314.365 322.883 17 17 6493 26090.239789327 31322.9103660583 15183.1945 6930.37218181817 13384.851375 9527.85103448277 28426.0128072289 21110.6616427104 16317.2010434783 14332.0212 14029.4977083333 23465.0982920329 22614.341151123 22915.8972015381 4192.34 13452.7685714286 9299.68000000001 6654.62117647059 1756.48199999999 6954.61700000002 33383.9122712508 44098.7686462402 15384.4443529411 43489.0907118644 18844.0578947368 26131.6759155273 [M+K]+ 594.216 25 8 365 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Zizybeoside C17565
M633T350 7.30104471895262 4.9745393452214e-05 0.00216450216450216 0.000449385981904073 0.00627572181209666 1 1 1 1.42480438261946 Sc:V_S 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 24.0581763345384 5.10910648506204e-07 0.00216450216450216 2.27589595051301e-05 0.00627572181209666 1 1 1 1.71514642485507 Sc:V_S 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 76.8890410032344 0.00104039212649315 0.00216450216450216 0.00395075401270241 0.00627572181209666 1 1 1 1.8630060293002 Sc:V_S 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
M633T451 0.320269890678264 0.000724842531678741 0.00432900432900433 0.00302949649660397 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.05519549609803 Sc:V_S 0.308786988818057 0.219159136309604 down 13848 M633T451 633.297603520849 633.29582260235 633.303118343813 450.939 448.799 466.101 21 20 3661 15119.2527567568 6945.23999999998 7395.49866666666 12840.0634193548 11318.7521935484 33682.2623333333 21162.3283333334 15769.3571875 16938.9507777778 9298.28283333336 13622.4872307692 8977.7605714286 12903.2923870968 8997.47045454544 14577.8966666667 10504.877826087 21838.5 14111.50975 6244.95666666666 25703.0721034483 4884.32015044114 4883.70959577889 4880.24188442888 3758.15661010742 11056.3575090681 6724.32426452637 [1351][M]+ [M+H]+ 632.29 29 4 40 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Phaeantharine;BQ C09608;C11587
M634T295 4.4031469237693 0.000620527990503261 0.00216450216450216 0.00270305579264425 0.00627572181209666 1 1 1 1.24165044352313 Sc:V_S 0.154103897895543 0.123619720335326 up 13859 M634T295 634.272793823034 634.268214524389 634.278340419904 294.639 287.856 298.027 13 13 3169 1542.47897745768 2517.84075055804 2512.02212524414 977.711427815755 1481.37377275739 5101.71862068965 5160.20363636363 6580.78740000002 5056.13547368421 5249.655 4523.48368421054 3624.99657142856 5145.9 4824.33610026042 532.666809082031 1353.15279447115 862.048787434896 905.423999999999 500.278908865792 2721.19468994141 15821.7595789474 7714.73869977679 3760.85666666667 7884.33932059152 5224.15384615385 5204.60636363636 86 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M634T361 21.5563743896483 8.4893727417932e-07 0.00216450216450216 3.05582565791079e-05 0.00627572181209666 1 1 1 1.75270963956991 Sc:V_S 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 44.5459703501614 0.000156202502247296 0.00216450216450216 0.0010090509994074 0.00627572181209666 1 1 1 1.91981086944196 Sc:V_S 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 - -
M635T365 5.50638658984074 0.00023361030775966 0.00216450216450216 0.00132045980208189 0.00627572181209666 1 1 1 1.2831636095892 Sc:V_S 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 6.68549636578802 7.20932447230758e-05 0.00216450216450216 0.000583344995326361 0.00627572181209666 1 1 1 1.34868272514486 Sc:V_S 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 0.107493928288226 1.46294935464765e-06 0.00216450216450216 4.23642747847104e-05 0.00627572181209666 1 1 1 1.54566861040354 Sc:V_S 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 - -
M637T163 36.4336160138211 2.65944279185319e-05 0.00216450216450216 0.0002935875014443 0.00627572181209666 1 1 1 1.99155267263927 Sc:V_S 0.183164436111357 0.140249404170827 up 13884 M637T163 637.187479463909 637.183595688577 637.188958877264 162.526 142.748 169.405 18 16 17087 13776.90184 7105.007 15528.24 34199.892231884 9677.365 10239.72421875 18583.2296 24824.0553236741 21907.8942692308 17308.205625 25500.0484071929 16320.2375 20066.8021935484 25412.76 1260.37019093831 896.768442789714 2322.88990909091 1986.33350481306 328.657008730132 1902.96654545455 38371.8086248125 33169.6014581496 288307.369148936 50716.416519165 33875.7330526316 73855.5455555555 [M+3Na-2H]+ 570.23 33 5 156 TRUE FALSE 0 0 1 0 - - - - - - 1 aclacinomycin T CPD-15541 0 - -
M637T259 0.106843556657395 4.02269896552934e-07 0.00216450216450216 2.03176075255396e-05 0.00627572181209666 1 1 1 1.53013232633165 Sc:V_S 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 11.2403953878139 0.000148152651933324 0.00216450216450216 0.000965182217504857 0.00627572181209666 1 1 1 1.60333796149857 Sc:V_S 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 0.1382923949682 3.9523323490715e-06 0.00216450216450216 8.17096285625822e-05 0.00627572181209666 1 1 1 1.4283748969039 Sc:V_S 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 58.0373525706086 2.97931399569264e-05 0.00216450216450216 0.000319014523199985 0.00627572181209666 1 1 1 2.12207508850477 Sc:V_S 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 0.173324357681294 5.83936726505039e-06 0.00216450216450216 0.000104896088330312 0.00627572181209666 1 1 1 1.34930803248499 Sc:V_S 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
M639T265 0.0249543406119224 0.00937757336647066 0.00865800865800866 0.021833608464367 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.59049357951481 Sc:V_S 0.199841473729544 1.84885102825777e-07 down 13901 M639T265 639.169673286642 639.168405842816 639.1744497109 264.5695 252.145 275.771 18 17 165715 15314.145 5012.46519088745 12200.7253333333 3120.60382608695 5275.88945087634 11031.4044189453 55896.3766363637 65425.6665000001 86678.6324210524 59109.4704090909 45477.9966666668 72536.4848999998 70848.201047619 56414.4162884615 140760.415304348 55212.3539999999 63669.7059545456 48591.9868947368 3160.69404674712 790505.893333332 4563.48674740999 2950.95695800781 8436.50561959403 4247.99888888892 3392.50023581765 5046.97029785156 [1354][M]+ 19 14 418 TRUE FALSE 0 0 1 0 - - - - - - 1 ferroheme b PROTOHEME 2 Heme;Loganin C00032;C11663
M639T275 0.109235398747957 0.000507431049615829 0.00432900432900433 0.00233772212003656 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.50916162430225 Sc:V_S 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
M639T418 157.101172694346 0.00167838013098653 0.00216450216450216 0.00565874491254599 0.00627572181209666 1 1 1 1.95421842277379 Sc:V_S 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 49.8222510580932 0.000123457631059468 0.00216450216450216 0.000848329262633643 0.00627572181209666 1 1 1 1.98906414583012 Sc:V_S 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 96.7866350216044 2.13383270626151e-05 0.00216450216450216 0.000254495224217673 0.00627572181209666 1 1 1 2.13303316705659 Sc:V_S 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 - -
M640T265 0.0543630037108913 0.0237329483204099 0.0411255411255411 0.0463898101481585 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.26170329702258 Sc:V_S 0.299060083025119 0.196630486000451 down 13910 M640T265 640.173326406412 640.171570795597 640.176549206512 264.562 263.257 273.642 16 16 66699 7434.66184615384 1874.36296463013 4602.50153846155 2106.15145874023 1761.64200000001 4848.990481728 23446.3406666666 24148.8392727273 32535.7355999999 15484.1978947369 23074.1080645162 31277.8445 22091.6176 12159.95712 56448.5096666667 22995.8079999999 24340.6463 19039.8801578947 1641.14100719634 307410.614 3110.28085061778 2084.63005371094 4258.03930664062 4158.77715135657 1869.65893554688 3131.51151489258 [1354][M+1]+ 19 1 93 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M640T418 93.3520354917907 0.00103998115835609 0.00216450216450216 0.00395058432271166 0.00627572181209666 1 1 1 1.90589352328902 Sc:V_S 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 0.137052764780728 0.000417692335237203 0.00216450216450216 0.00202257363483682 0.00627572181209666 1 1 1 1.36050502332168 Sc:V_S 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
M640T508 7.27552017807837 0.000172194903282118 0.00216450216450216 0.00107685929674886 0.00627572181209666 1 1 1 1.26758227814183 Sc:V_S 0.607379143486996 8.05809384060998e-08 up 13907 M640T508 639.994187460088 639.99159925322 640.001595679035 507.755 501.485 514.147 13 13 4540 1171.01767865349 1159.88561139788 859.565734863281 1146.50899999998 540.800767008463 1645.62455177307 29818.6933043479 11711.1448235295 10310.43375 11529.6999999999 8805.74499999999 12922.4399411764 11155.0122666666 2481.9935495477 1359.24725646973 1398.35365923713 2200.81183333332 650.840938792509 1104.70513916016 1195.14837381114 17348.8 13890.2464285714 2821.2890625 3928.53653826032 1701.62753333332 1824.55 [M+H]+ 638.98 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M641T184 17.6294570499099 0.000475276099921595 0.00216450216450216 0.00222445107753909 0.00627572181209666 1 1 1 1.5844505051884 Sc:V_S 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 0.153561660089065 0.00408095793768581 0.00865800865800866 0.0112443924240384 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.29526446207288 Sc:V_S 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 - -
M641T40 7.39405801469681 0.00193878385664264 0.00216450216450216 0.00629870960921931 0.00627572181209666 1 1 1 1.41942656256919 Sc:V_S 0.149694653302588 0.144022828904956 up 13925 M641T40 641.220441034163 641.216010369804 641.223861250447 40.0215 37.308 42.666 18 18 24686 4879.87238095238 1294.13702583313 2678.34615384615 1717.21687316895 1949.54174089432 2365.971 6538.53333333333 6956.14782608695 5585.12725 4982.45714285714 7234.44978014628 8127.3312 6296.146875 6666.7884 2689.46470588235 510.496451271905 3110.3938125 1328.54568340904 257.500562667847 1663.50454545454 8129.2575 12501.2925 44410.9704347826 9563.94426315789 5553.85431289673 17140.428 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M641T418 13.3765124631805 0.0159054586424018 0.0411255411255411 0.0333393612513315 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.26227939398347 Sc:V_S 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 17.7923654129752 3.07858302082946e-05 0.00216450216450216 0.000325559996675197 0.00627572181209666 1 1 1 1.55510960608813 Sc:V_S 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 6.25832912256593 0.00286768478899068 0.00432900432900433 0.00855937295358299 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.27120312578715 Sc:V_S 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
M642T302 0.323895734196024 0.00454778414709845 0.00865800865800866 0.0122448057735202 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.03441047519784 Sc:V_S 0.203898237703659 0.143016240702871 down 13928 M642T302 642.125125339735 642.118539868793 642.130859331047 302.159 285.209 317.953 19 16 7177 17325.4792857143 7268.25369999999 24698.7428571429 11967.5001983643 11911.8192857143 4886.98830769232 7446.45359999998 6320.75081250001 11337.0065018503 10353.6158174214 10025.4201818182 8832.70724969161 8610.4296875 7168.2947368421 14378.1829285714 9410.1565483941 17169.4925588235 15740.472631579 4395.01728571429 27152.4178947368 7101.52273398951 4337.26517232259 2196.52441067166 12748.8726428571 3367.7475 5726.4039113898 [M+Na]+ 619.136 17 1 80 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M642T433 7.99051753475616 0.000240334885624373 0.00216450216450216 0.00134938741656435 0.00627572181209666 1 1 1 1.24756314075007 Sc:V_S 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 8.35323613072595 1.03198445658993e-05 0.00216450216450216 0.000152084589644553 0.00627572181209666 1 1 1 1.50382327423901 Sc:V_S 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 - -
M643T41_1 4.95511082574816 0.000888163124885761 0.00216450216450216 0.0035040717648597 0.00627572181209666 1 1 1 1.22163839316502 Sc:V_S 0.137818960322005 0.0848334468050694 up 13944 M643T41_1 643.236054810848 643.230068861427 643.240541952763 40.7785 38.428 44.407 16 16 13642 8716.71651020408 2159.578 5908.114375 2923.60969410772 1313.865 3806.69672428478 8013.32534285714 7759.494375 9476.31879310345 9192.805875 7219.44607195647 7030.80043114556 6643.49666666667 8823.78153052697 1963.08 1665.27391102003 3757.89176470588 1961.94625 758.293601658033 3765.89799599026 6706.479375 12963.4415893555 37624.6758367347 17893.3079047619 10336.3569466727 19607.2996363636 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Demethylansamitocin C20138
M643T453 5.01824393088579 0.000832822124863746 0.00216450216450216 0.00334180536587818 0.00627572181209666 1 1 1 1.3931340746496 Sc:V_S 0.349075920767017 0.0669073603849568 up 13943 M643T453 643.222105952756 643.217340383196 643.225791170057 452.656 440.576 464.818 13 13 2728 4998.52175448803 5588.90552312678 4877.16194117649 2693.14689805773 4287.76053246031 3822.80504538796 15567.6404680851 11432.1102 8292.81804878047 5707.99789473684 6454.97555555556 7374.05925925927 11973.7531446977 7185.14874999999 1242.714 3835.03035150572 4946.49411288175 3950.09784200917 2312.59528516686 6631.34794194648 25236.8067391305 17138.7852941177 34115.0221777778 45443.2649361702 22177.2434379764 24617.7873278689 [M+Na]+ 620.234 29 1 35 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M643T477_1 58.3208047865481 1.63202655060441e-06 0.00216450216450216 4.5396168652502e-05 0.00627572181209666 1 1 1 2.09994521046873 Sc:V_S 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_2 235.124980830037 1.27079563601884e-07 0.00216450216450216 9.7003468436903e-06 0.00627572181209666 1 1 1 2.56081519101802 Sc:V_S 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 70.7260281295573 4.94714842302442e-06 0.00216450216450216 9.45749983894279e-05 0.00627572181209666 1 1 1 2.11071727112245 Sc:V_S 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 - -
M645T316 9.3847617754096 0.000319787427125103 0.00216450216450216 0.00167248255369655 0.00627572181209666 1 1 1 1.53498430494808 Sc:V_S 0.296025353507292 3.44957682757382e-06 up 13960 M645T316 645.215158773454 645.209395779489 645.219253259057 315.714 313.467 320.76 26 26 32618 27376.7889599999 16342.3428 22985.302 13388.1619047619 11932.5255263158 30952.956 13225.1762857143 36284.3155862069 44779.68 37823.86525 41649.412173913 47280.2414814815 44988.65216 46936.3261052632 6761.02608695652 7892.16555555557 4512.17812500001 13591.6334117647 5805.83545454544 9558.96800000004 56428.4470645162 93177.5165106382 144189.0925 28739.3854444445 198778.536666666 138202.824407407 [1362][M]+ [M+K]+ 606.251 36 7 166 TRUE FALSE 0 0 1 0 - - - - - - 1 pheophorbide b CPD-7062 0 - -
M645T391 8.52728452942956 0.000120477973897349 0.00216450216450216 0.000834192897003025 0.00627572181209666 1 1 1 1.41117543293348 Sc:V_S 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 39.0912806914804 7.97184852908854e-05 0.00216450216450216 0.000627614495928503 0.00627572181209666 1 1 1 1.83059954166536 Sc:V_S 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 - -
M645T450 3.27445112796258 0.00228412054658775 0.00216450216450216 0.00715841667882386 0.00627572181209666 1 1 1 1.00247833801671 Sc:V_S 0.12148926382421 0.116157287933511 up 13958 M645T450 645.162137405523 645.158970761635 645.164214025414 449.546 438.396 451.927 23 22 28634 61494.1184411764 93141.3506896553 74038.1407500001 24410.2531195747 28286.4813639323 28364.6653645833 72797.2449310344 57616.8133103449 51654.6450000001 52372.7910344828 51618.9819999999 62916.889 57571.8432 64646.5831944445 26727.3087096774 21518.575 18102.8356723128 23135.42 7934.53415625001 17656.8218181818 57029.18 43853.4548571429 157684.937391305 59319.8052631577 106518.741666666 107866.674583334 153 17 71 TRUE FALSE 0 0 1 0 - - - - - - 1 6-methoxypodophyllotoxin 7-glucoside CPD-16747 0 - -
M645T478 60.3017667046874 2.92524494587728e-06 0.00216450216450216 6.7567985910961e-05 0.00627572181209666 1 1 1 2.09111578767151 Sc:V_S 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 5.87268887547841 0.00728239429547701 0.00216450216450216 0.0178076351355913 0.00627572181209666 1 1 1 1.25623595251815 Sc:V_S 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 14.8922981901561 0.000435505993275061 0.00216450216450216 0.00208733956907252 0.00627572181209666 1 1 1 1.54917621464843 Sc:V_S 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 - -
M646T478 61.0227598654115 2.48062069983353e-06 0.00216450216450216 6.04306219155091e-05 0.00627572181209666 1 1 1 2.04190704630945 Sc:V_S 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 0.103839898481884 1.26376177734164e-05 0.00216450216450216 0.000176631725312574 0.00627572181209666 1 1 1 1.25926984171798 Sc:V_S 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 12.647945622796 7.89503585146248e-07 0.00216450216450216 2.90977857384465e-05 0.00627572181209666 1 1 1 1.58304609431556 Sc:V_S 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 8.49635568200037 0.00016069500390778 0.00216450216450216 0.00102846552038311 0.00627572181209666 1 1 1 1.33544689355415 Sc:V_S 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 6.41798207601391 0.0019714784960066 0.00216450216450216 0.00638706880064744 0.00627572181209666 1 1 1 1.21555369856236 Sc:V_S 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 4.26610409681515 0.00128010439720471 0.00216450216450216 0.00459955894988389 0.00627572181209666 1 1 1 1.19081634731565 Sc:V_S 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 - -
M647T477_2 36.2209686141933 1.49425659920343e-06 0.00216450216450216 4.28241351442744e-05 0.00627572181209666 1 1 1 1.93506160934641 Sc:V_S 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 0.247127762141113 0.00671911309531754 0.0151515151515152 0.016722398954625 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.04892427239995 Sc:V_S 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 18.0069010126877 9.42801951358629e-05 0.00216450216450216 0.000700665141727143 0.00627572181209666 1 1 1 1.5856990678094 Sc:V_S 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 8.64990119768426 2.78919991373774e-06 0.00216450216450216 6.53239509677582e-05 0.00627572181209666 1 1 1 1.47148561586301 Sc:V_S 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 6.81898757141808 0.00037341490261026 0.00216450216450216 0.00186184860474505 0.00627572181209666 1 1 1 1.19146299948964 Sc:V_S 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 - -
M648T477 4.66918486863725 0.000772870403234969 0.00216450216450216 0.00316717927181371 0.00627572181209666 1 1 1 1.01147169438388 Sc:V_S 0.523724095264715 0.127998309553238 up 13992 M648T477 647.923648628556 647.919297725868 647.92607812767 477.008 472.101 484.726 23 22 3076 7556.47999999999 715.647729492188 1393.58198899489 9095.52414814817 5280.06724999999 9081.73749999998 11059.54764 21426.5822790697 26593.396 28039.51725 16670.7773684211 48754.512625 44908.248 14611.4105263158 4215.18266666665 952.863066574623 1212.40225883152 4597.85672727271 1854.92999999999 2430.23984615385 9110.00493750001 7736.97750000001 6419.78333333332 5632.91441935484 10775.95 8106.9105652174 [1366][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M648T510 18.3453572995516 0.000221520465078737 0.00216450216450216 0.00127759823671852 0.00627572181209666 1 1 1 1.72351819618833 Sc:V_S 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 2.75139652194087 0.00110357382235 0.00216450216450216 0.00413076008575899 0.00627572181209666 1 1 1 1.02330678403487 Sc:V_S 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
M649T336 2.58462250170695 0.00564267932392852 0.00216450216450216 0.0145484607042604 0.00627572181209666 1 1 1 1.01164120313484 Sc:V_S 0.0985471219783971 1.38612758669706e-08 up 14000 M649T336 648.888143066073 648.882751679213 648.892644422776 336.002 330.813 338.13 25 25 3076 6736.03 6162.14725 7790.69995238097 7123.2354516129 5306.0724 7218.12763636363 8304.80566666666 9169.05600000001 9477.28496428574 7696.76111111111 7856.51684210526 9858.26446153846 7865.26760000001 7850.70692307691 3146.23636363637 3948.059375 4998.52138235295 1670.13583333333 772.200000000004 4533.98896551725 8322.59000000003 12316.21125 11697.3533333333 8558.00432022758 6146.12166666664 11451.23044 [M+CH3COO+2H]+ 587.857 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M649T383 4.98205148060072 0.000121356509457466 0.00216450216450216 0.000839287342171429 0.00627572181209666 1 1 1 1.23318423836705 Sc:V_S 0.228201983740227 0.0664839293591046 up 14006 M649T383 649.172488630093 649.16993950108 649.181742083049 382.815 372.891 384.323 16 16 11619 5299.61058823531 4668.36220169067 12006.4744827586 5495.10830025051 4387.53224459561 4605.96583490786 19740.5978421053 17776.67815 21115.7315357143 18508.6742105263 16274.1755555556 25284.8462093023 30102.9995106383 25844.2489090909 4994.68577774711 4670.0733018958 7460.44499345259 4060.71119689941 3259.59874145508 6987.90104874321 20727.3636842106 22055.9556 53146.2614583334 34743.6378947369 50032.6914285714 35686.5203333333 [1371][M]+ 23 4 29 TRUE FALSE 0 0 1 0 - - - - - - 1 3,8-divinyl protochlorophyllide a DIVINYL-PROTOCHLOROPHYLLIDE-A 1 Divinylprotochlorophyllide C11831
M650T383 3.76765919442316 0.00111077789880274 0.00216450216450216 0.00415507978244475 0.00627572181209666 1 1 1 1.08578104643326 Sc:V_S 0.217447422132551 0.0768365396464455 up 14012 M650T383 650.175775392319 650.172778999372 650.182433420996 382.866 378.836 384.894 13 13 4784 3461.87694251019 3343.0814855957 2716.46169799805 1944.68467115319 2391.72986094157 3091.15780385335 6941.42503225807 6779.18326829269 7632.95638095238 7517.28020689655 8938.8 8709.00740740741 10037.445 11717.5509134928 2248.99341074626 2302.41394775391 2674.35608308212 2044.11648050944 1406.12082248264 2836.92624409994 7055.51142857143 8044.15359999999 22063.66384375 9711.02066666663 18157.685 16705.024 [1371][M+1]+ 23 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M651T295 0.342777892803871 0.000839314604396234 0.00216450216450216 0.00335672128976593 0.00627572181209666 1 1 1 1.04933409729215 Sc:V_S 0.212019400337764 9.61073216490411e-09 down 14020 M651T295 651.225167700554 651.220187840191 651.229558705181 295.358 292.592 307.006 17 16 2734 13161.68975 10820.3661993118 10756.4512916667 6892.97111111111 6120.96149999999 6785.48897142859 6839.06909090909 6455.31200000003 8131.6378181818 10077.9254347826 9714.98015999998 6657.68381250002 10070.7615926991 10239.991 12028.9691351351 12781.5847272727 8503.33620512821 10581.0638326009 4993.02457142858 16515.84 7946.85403442383 7018.13748030229 7000.05530050526 5553.72116088867 6921.33451378864 8178.63388724949 [M+K]+ 612.262 53 2 59 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M651T468 0.156937307252067 4.13762703721597e-06 0.00216450216450216 8.38725535802555e-05 0.00627572181209666 1 1 1 1.17424478675741 Sc:V_S 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 - -
M653T459 51.8726160906605 0.00033787026535102 0.00216450216450216 0.00173585009255575 0.00627572181209666 1 1 1 2.27720760925221 Sc:V_S 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 12.1256002266348 6.19142369829793e-08 0.00216450216450216 6.99928542508545e-06 0.00627572181209666 1 1 1 1.61856702084326 Sc:V_S 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 - -
M655T159 4.0703496236281 4.22175412675483e-05 0.00216450216450216 0.000406512393679415 0.00627572181209666 1 1 1 1.23726322009574 Sc:V_S 0.562134659117755 0.0371282182190636 up 14048 M655T159 655.165159965032 655.161058045225 655.173007982764 158.907 156.174 166.012 13 13 2392 2227.71450042725 1926.18092307692 3824.07886363636 2438.711 7175.62829268293 10203.7262 13077.5586923077 6680.57574626866 3767.01800000001 2209.66 3275.62294736842 9236.78672 6211.25289473684 4759.48789215088 1841.37113189697 1784.73833023874 3855.97212437221 1509.25335354275 734.549527740479 1925.2270980835 7234.18147222222 7700.78403542258 9675.58236694336 7624.0683371226 4740.27475055895 7137.17727799849 191 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 isorhamnetin 3-O-(6"-O-feruloyl)-glucoside CPD-14981 2 2-(S-Glutathionyl)acetyl;8-Demethyl-8-(2,3-di-O-methyl-alpha-L-rhamnosyl)tetracenomycin C14863;C20976
M655T255 0.177643765872912 0.0156960961768413 0.0649350649350649 0.0329416284811002 0.102861972304171 0.833333333333333 0.5 1 1.14429009017804 Sc:V_S 0.225687076484153 0.193134415205933 down 14052 M655T255 655.185340305492 655.182359217457 655.196431700766 255.345 240.67 274.641 24 16 11521 4896.1086730957 6210.32706560407 6503.21725463867 5699.30355834961 2630.77026666666 4144.05999999998 14940.695 11395.9328 18216.3370588235 10485.905625 10258.1713333333 10807.6392857143 11421.2075 10684.0456666667 21785.2090625 15459.9987142858 14505.5850588235 14150.9025 1993.91278948103 53159.7856250001 3791.14019165039 4463.70058332171 5565.68597602844 5434.84512563852 5353.29 4424.46477254232 52 1 32 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M655T450 0.312999259751052 7.51818901564957e-05 0.00216450216450216 0.000601711016044874 0.00627572181209666 1 1 1 1.13269686246823 Sc:V_S 0.320901717496098 5.57624988085365e-08 down 14055 M655T450 655.27911547426 655.27547408332 655.283623508151 449.7465 446.219 455.778 18 18 1513 3620.21674074074 3994.3909090909 3814.26562969501 4585.14833333333 2563.78772222222 9475.00666666669 6228.27126086956 6933.37517241379 9313.38947297297 5628.06019047621 5777.43357692307 5005.29196830418 2882.54633333334 4526.57400000001 6124.49076923077 5729.1876111111 7269.80203703703 6513.61725 3958.24786111111 5337.22764705881 2264.0283203125 1562.1236114502 3438.28135681152 2043.10070927938 3381.75422305153 2242.80500992485 [M+Na]+ 632.29 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Phaeantharine C09608
M655T477 191.790063123264 9.22620330274658e-06 0.00216450216450216 0.000141068795751954 0.00627572181209666 1 1 1 2.49770631250755 Sc:V_S 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 - -
M655T503 0.221203081043595 0.000165441803146402 0.00216450216450216 0.00104575230085605 0.00627572181209666 1 1 1 1.21504944021648 Sc:V_S 0.45828409627921 2.96882953244454e-08 down 14045 M655T503 655.077396835746 655.075026439343 655.080087439558 502.569 500.658 504.445 19 19 5491 8759.04099999998 6689.51684210527 4852.068 4287.73950000004 5471.38249999996 6609.38999999996 8405.79227272731 4348.05000000002 3680.45800000001 2872.80000000002 2552.67800000001 3426.94523076924 3032.26000000001 3045.76585286458 6312.55333333334 10838.3883529411 19561.1453124999 5946.2896 4091.94 11648.155 2423.91943359375 2292.02183884841 3213.5244884491 1699.33471679688 3152.09950038365 2846.47072056362 142 2 29 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M656T477_1 300.117240252884 8.03680077389774e-08 0.00216450216450216 7.55909333589726e-06 0.00627572181209666 1 1 1 2.52561582912377 Sc:V_S 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 92.9507552177062 0.000192215960436888 0.00216450216450216 0.0011654889359755 0.00627572181209666 1 1 1 2.47506465823662 Sc:V_S 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 - -
M657T333 6.25951156432754 0.00105431942114975 0.00216450216450216 0.00398061446193244 0.00627572181209666 1 1 1 1.36189147299594 Sc:V_S 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 - -
M657T44 0.214245681058019 0.000318514406769866 0.00216450216450216 0.00167025900963488 0.00627572181209666 1 1 1 1.28743586600677 Sc:V_S 0.233588134646452 5.77695248314672e-08 down 14068 M657T44 657.365289166525 657.363834697345 657.367393346279 44.013 41.742 49.697 25 25 10937 11620.587 17080.2335925926 11696.48 5344.48945886949 10845.7182857143 7494.4512 28348.2883333333 25518.1906363636 14425.7344 21688.0917894737 23240.7970588235 13602.7818333333 25171.6892307692 19838.394 31444.9805263158 45766.6998125 12575.671 13678.4234166667 35599.9256428572 14744.1904761905 7446.9325 9708.51787500001 15323.2571428571 9213.83807142858 9554.8490625 11196.705 [1380][M]+ [M+Na]+ 634.376 79 2 28 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M658T158 3.41955746035459 0.00489514751046431 0.00865800865800866 0.0129944116686676 0.0193705438234458 0.944444444444444 0.75 1 1.07753354078214 Sc:V_S 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 4.08379549804244 0.00778425591772843 0.00432900432900433 0.018846683860118 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.17111344123729 Sc:V_S 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
M658T44 0.188659035440721 0.000687357665654359 0.00216450216450216 0.00291426760731998 0.00627572181209666 1 1 1 1.29797443493461 Sc:V_S 0.157522553185351 0.125267669052035 down 14073 M658T44 658.368454689046 658.364928620145 658.371593362132 43.977 41.742 49.017 23 23 3933 5619.69277777778 5574.21428571428 3795.09375 2067.86279582977 2005.34682352941 3761.75145149231 9304.650375 7861.52986666667 5318.64095238095 7092.00985714286 7650.584 6071.845 7068.77485714285 7841.61335294118 12885.8837407407 20629.3218181818 6057.1265 5276.664 13273.48 5062.16470588235 1940.47272727273 4762.3561742446 3716.38285714286 2935.9708 2778.595 3210.81357142857 [1380][M+1]+ 79 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M659T334 5.59778632332323 4.02711590268095e-05 0.00216450216450216 0.000392491245160935 0.00627572181209666 1 1 1 1.21155139029224 Sc:V_S 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 6.63037346480141 3.12052455955169e-05 0.00216450216450216 0.000327571493273654 0.00627572181209666 1 1 1 1.32822071427153 Sc:V_S 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 - -
M659T476 5.90956857689753 6.68647802044885e-08 0.00216450216450216 7.06409658112608e-06 0.00627572181209666 1 1 1 1.31256755298318 Sc:V_S 0.284016017012591 0.246466022589191 up 14081 M659T476 659.198708368461 659.196162065693 659.201106759187 476.428 462.764 487.511 44 26 11392 12608.778 35001.3 47284.7386363636 7323.75770588235 11378.6768181818 6389.76642857142 60987.2264000001 42342.5916666667 73416.1616341463 46786.5988000001 42515.9857894738 43816.7358095238 82931.8440000001 68942.9208 10670.18724 11719.1180740741 9999.14300000001 12857.25 7177.5385 9694.22880000002 125819.2215 81035.2554545454 78857.5973181819 71716.9033225805 122090.658285714 100815.147888889 120 16 201 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M659T479 6.88103819898992 4.61269555682413e-05 0.00216450216450216 0.000430750291196039 0.00627572181209666 1 1 1 1.19075745774525 Sc:V_S 0.530428202340811 4.1019185017521e-08 up 14077 M659T479 658.972585861268 658.967613719488 658.975898696158 479.2925 463.855 505.816 36 24 10035 3671.88896942139 5389.57800000001 814.989318847656 9679.84900000001 6659.19076923073 11027.0015625 75846.1833043479 61470.2132916668 43403.5645714286 78964.0007894737 70926.9147468355 43244.6437894735 118928.57405 5958.45228571428 9290.24345161292 1914.4397826087 3568.82294117647 4735.11411764705 2887.95 5110.33750000002 22843.2818181818 27189.0153448276 24211.876 13854.3222857143 12917.7 8860.79314285716 [1382][M]+ [M+Na]+ 635.989 120 5 95 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M661T216 0.0536811051340541 0.00234955245788892 0.00216450216450216 0.00730398948900053 0.00627572181209666 1 1 1 1.59697110217941 Sc:V_S 0.203203859029732 0.19431492029531 down 14103 M661T216 661.499912044898 661.494431327931 661.502363159882 216.209 206.674 219.516 15 15 2344 557.232460021973 1312.04188995361 512.257385253906 765.470588235294 2593.42117647059 329.605757769416 1418.66057142857 1698.60055555555 2456.669625 2090.93625 2403.96 1747.59652941177 2405.50354545455 2260.6752631579 3945.25610000001 17427.6473913043 900.713411764704 1284.04210526316 3599.6992 855.198750546104 43.3285161798651 241.932262219881 550.480178833008 253.167114257812 399.950762067522 793.311567826705 [M+H-H20]+ 678.505 154 1 27 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M661T318 7.65913729035786 0.00828680396055484 0.00432900432900433 0.0197603571232208 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.19825840975266 Sc:V_S 0.406197694010713 7.37789881615731e-08 up 14098 M661T318 661.203608949113 661.197352607795 661.211664630207 318.41 304.946 325.175 25 24 43358 12714.5772352942 20580.1227857142 35389.9619999999 13027.9655833333 23065.1882307693 11529.2888 72002.5998947367 78847.3105500001 56192.0128000001 41168.1141639344 35896.0526315789 56713.974105263 52220.3983636364 11642.0353461539 7074.10384615382 4569.96642857144 7084.55294117645 5554.74000000001 7584.53043619792 18428.63125 236864.342045455 50174.4936363638 14221.7172931872 5482.05882352941 18958.6489473684 12676.461375 [1384][M]+ 25 4 267 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M661T342 153.73170400215 1.49872841166359e-09 0.00216450216450216 7.97732454631456e-07 0.00627572181209666 1 1 1 2.41391179924269 Sc:V_S 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 0.20404853849129 0.000136156009494114 0.00216450216450216 0.000908113129257283 0.00627572181209666 1 1 1 1.26759697659587 Sc:V_S 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 - -
M661T389 3.62470667012878 0.00295609428963994 0.00432900432900433 0.00875656350801127 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.05399881167108 Sc:V_S 0.267275643326168 0.194035660240931 up 14099 M661T389 661.208329058682 661.20364831331 661.211217288689 388.7685 385.049 401.549 14 14 6582 4321.39933268229 2792.52966308594 3708.17033333333 4317.43456067537 4088.02370198568 4160.67395019531 7238.956 7547.62276470588 8304.25749999999 15207.7859666666 10514.9720454545 8873.36250000004 9927.125 9760.34052631579 3521.24267578125 2026.66815185547 2741.88061523438 3958.21859580592 1684.42858305432 2956.07450143914 23262.4841176471 21625.272 5023.55202349495 19045.729880597 6689.052 15613.6333333333 128 6 42 TRUE FALSE 0 0 1 0 - - - - - - 1 elloramycin CPD-16637 1 Elloramycin C12381
M661T477 25.8179840918333 6.18218850245948e-07 0.00216450216450216 2.53254321335945e-05 0.00627572181209666 1 1 1 1.80939645282891 Sc:V_S 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 21.2518135833742 0.000138092217577315 0.00216450216450216 0.000918655803428788 0.00627572181209666 1 1 1 1.88390504506399 Sc:V_S 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 37.2890829101935 4.27733734455872e-07 0.00216450216450216 2.08175786869285e-05 0.00627572181209666 1 1 1 1.95006810798419 Sc:V_S 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 24.4295947786301 1.00966719529429e-05 0.00216450216450216 0.000150170418005464 0.00627572181209666 1 1 1 1.69184722028225 Sc:V_S 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 18.1899743981648 0.00025005543806336 0.00216450216450216 0.00139152108279738 0.00627572181209666 1 1 1 1.52036341208147 Sc:V_S 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 142.648331801612 0.00583223588463296 0.00216450216450216 0.0149226544713014 0.00627572181209666 1 1 1 1.6570075304261 Sc:V_S 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 4.17614269816481 0.00146576145075987 0.00865800865800866 0.00508646911941669 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.1087248877391 Sc:V_S 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 78.5377735436705 4.05896648408726e-09 0.00216450216450216 1.35787001520759e-06 0.00627572181209666 1 1 1 2.21686529881217 Sc:V_S 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 - -
M663T385 9.75694265802912 0.00015741464571752 0.00216450216450216 0.00101353997245394 0.00627572181209666 1 1 1 1.41871333622921 Sc:V_S 0.168136627484617 3.49130855439972e-09 up 14121 M663T385 663.187578941321 663.185819667922 663.196262487772 385.299 380.931 400.768 17 15 26526 4014.2904347826 6399.78539484198 7731.25310724432 5519.81577758789 5565.42764718192 6044.96118454706 36477.0803999999 38444.5184210527 40994.8619999999 39882.3872222223 37763.7441176469 44920.7131578949 57904.9049189189 43255.3247 5218.19047619048 4505.08773526278 6638.11875 2629.33394077846 2380.47954791525 3564.5234375 67294.8967499999 49924.0968421054 20755.2414545455 129324.740282051 20383.4057142857 57712.2375 [1388][M]+ 57 3 51 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Plantamajoside;Suspensaside;beta-Hydroxyacteoside C10485;C10499;C17528
M663T477 18.4776378341134 7.79549580118586e-08 0.00216450216450216 7.55909333589726e-06 0.00627572181209666 1 1 1 1.80316571477727 Sc:V_S 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 17.083429953006 2.81167256254517e-05 0.00216450216450216 0.000304671284035424 0.00627572181209666 1 1 1 1.67748858941281 Sc:V_S 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 9.18825983339126 0.000127288330151246 0.00216450216450216 0.000869064400457722 0.00627572181209666 1 1 1 1.44197682754369 Sc:V_S 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 63.8534935134862 0.0103673409629288 0.00216450216450216 0.0236723301031566 0.00627572181209666 1 1 1 1.46806485338772 Sc:V_S 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 - -
M664T36 0.292392655673719 0.015948439756181 0.0151515151515152 0.0334175380882945 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.06791486426118 Sc:V_S 0.394657406653807 0.108481238575413 down 14140 M664T36 664.460127335664 664.454392024708 664.462731175061 36.276 26.403 41.79 22 21 13965 8029.05376 2570.7825 14953.3911940298 7013.49866666667 6439.12935714286 3934.24795150757 8538.635625 4849.18529847089 5449.038 3728.7 4906.26 4674.43246153846 5022.3302 10418.61702 9981.545 31239.0582142857 6735.95 16249.06916 14176.5352941176 3609.54324161305 3416.21314239502 4491.86806881428 26556.4618 3397.60615384615 4167.74844444444 8540.2345 [M+Na]+ 641.47 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M664T385 5.87430237459094 0.000517257328656815 0.00216450216450216 0.00237276410964423 0.00627572181209666 1 1 1 1.24781202557075 Sc:V_S 0.136326045449508 4.8905511571253e-09 up 14136 M664T385 664.191031343611 664.184446488385 664.195209518449 385.299 367.713 399.101 17 14 11961 3772.54045374253 3287.69328870271 2431.25778537326 1492.6318359375 1528.94913736979 2588.12173461914 11432.1087222222 13933.2543684211 14940.742 13532.907 12889.9 15198.488 17657.64 14172.5744285714 2871.22109137641 2535.29548814562 2411.2255338781 1177.5803527832 701.166735197368 4827.1027086046 23325.41035 20158.054 7219.14545454546 38903.9346666666 8179.7444074074 18802.5161111111 [1388][M+1]+ 57 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cyclothialidine C12057
M664T445 0.31063772266656 0.00574693521749509 0.00216450216450216 0.0147565586881884 0.00627572181209666 1 1 1 1.22305119100536 Sc:V_S 0.245327744193456 4.04866810948412e-08 down 14131 M664T445 664.114137299381 664.109829655546 664.117814846461 444.9015 438.976 460.635 28 26 5162 14860.3490909091 10361.5547619047 21140.8357391305 16037.0668421053 16943.44 11098.2231578947 22956.085142857 13837.5174545455 13316.4 13683.1264705883 16082.0698888889 13076.5258 9741.42705555554 13947.0795 12836.04 14141.1688888889 19094.8333333334 15978.020047619 13045.6441818182 24452.5757142858 11710.4136363636 8433.17333333333 2125.44000000001 16070.266875 3434.8323076923 5453.68999999999 [1391][M]+ 28 3 192 TRUE FALSE 1 score{0.9977}adduct{(M+H)+}name{Nicotinamide adenine dinucleotide (NAD)}labid{L0009} 1 score{0.9721}adduct{(M+H)+}name{Nicotinamide adenine dinucleotide (NAD)}labid{L0009} 1 1 Nicotinamide adenine dinucleotide (NAD) HMDB00902 Nucleosides, nucleotides, and analogues C00003 53-84-9 5893 0 - - 0 - -
M664T477 17.6578121121971 8.52624989382214e-08 0.00216450216450216 7.64600011068436e-06 0.00627572181209666 1 1 1 1.76950611586133 Sc:V_S 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 13.3067015207548 6.5596862940756e-06 0.00216450216450216 0.000112751800817905 0.00627572181209666 1 1 1 1.489971127998 Sc:V_S 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 0.142707284216263 0.0009955950866773 0.00216450216450216 0.00381774671691618 0.00627572181209666 1 1 1 1.35457117487287 Sc:V_S 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 25.1176816390595 1.91916234811821e-07 0.00216450216450216 1.29675814521987e-05 0.00627572181209666 1 1 1 1.88166387728783 Sc:V_S 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 - -
M666T144 43.4783565286656 0.00010883140400993 0.00216450216450216 0.000773597833702993 0.00627572181209666 1 1 1 2.08102517769812 Sc:V_S 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 - -
M666T320 0.0548524355900695 0.000878406541478748 0.00216450216450216 0.00347373888602948 0.00627572181209666 1 1 1 1.67642919663373 Sc:V_S 0.403541158241439 7.41304630318776e-08 down 14158 M666T320 666.173257976339 666.170428126761 666.184714871351 319.7545 301.87 321.599 20 19 110881 8628.02287500002 11233.3 15478.7914285714 9711.33672727274 17106.68 8608.41074999998 26228.7689333334 32123.8199999999 45419.3749333334 21389.8171666667 23322.6923076923 65335.4794117648 38044.7897777776 45147.2157499999 162868.813333333 108919.5486 147113.34 116499.61 12045.4727272727 410636.578333333 11758.961114502 9354.28098958333 6403.83811848958 11598.4133789062 4758.72989654541 9418.8261680603 [1392][M+1]+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M666T43 24.5356479745051 2.09764325510882e-09 0.00216450216450216 9.35226160746674e-07 0.00627572181209666 1 1 1 1.81930938184168 Sc:V_S 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 256.393178583334 2.40337977695179e-05 0.00216450216450216 0.000276433455949427 0.00627572181209666 1 1 1 2.68674952948469 Sc:V_S 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 - -
M667T253 0.245551658990384 0.00182245888672151 0.00865800865800866 0.00601872166606313 0.0193705438234458 0.944444444444444 0.75 1 1.12073645887109 Sc:V_S 0.122897588950879 0.0953835875427849 down 14176 M667T253 667.276544372414 667.274003848114 667.286503223164 253.207 251.001 257.486 20 20 6757 16720.58 10010.2002777778 30882.665 7648.91826086955 10713.3857142857 5130.11210526315 9468.64611764707 10204.02975 7991.14047058825 8028.07499999999 8944.139 7795.56277777778 8845.85684210525 6348.98315789472 10418.6939411765 10937.6928888889 18786.702 13952.883 2750.7935333252 17877.7415238095 2365.965 3631.68796963162 4138.30187842959 5432.43613747989 4011.56986345564 3663.71901078658 [1398][M]+ [M+CH3COO+2H]+ 606.239 [M+K]+ 628.318 52 1 71 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M667T276 0.0610485885330997 0.00363608724690717 0.025974025974026 0.010256592553236 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.56371898528902 Sc:V_S 0.303566775093311 0.289143237657604 down 14173 M667T276 667.18479279795 667.182593974458 667.188276065097 275.749 261.3 277.737 15 15 38108 3515.07053184509 1587.41860198975 8528.96473684211 8865.11428070068 4365.6875406901 6311.1581993103 10804.9965555555 10367.2355714286 11957.6729411765 19304.4550588236 16080.8288235294 19689.464125 9659.34499999997 17986.7355000001 30887.5511111112 19648.80188 24552.3966 22578.0245714285 1891.48154296875 130537.6275 5835.95337867737 3445.70880845014 915.08271484375 4429.1624484592 726.054895019531 5473.56149999999 [M+H-H20]+ 684.187 15 3 241 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M667T319 0.247553487914494 0.0114912415267663 0.025974025974026 0.0256751285880256 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.0674188745501 Sc:V_S 0.226621490672268 3.88695684134463e-08 down 14172 M667T319 667.1745432789 667.170425564772 667.182272565206 319.1335 311.225 323.065 22 22 24995 10559.9854592716 7745.25294117647 7866.47000000004 8020.97599999999 12457.2266666667 5796.42333333336 22910.5427272727 27699.5717142858 27075.5123809523 18895.1456 14591.2000000001 31980.3000000001 27325.3417499999 23869.1911764706 57688.96875 32770.5852000001 53983.3800000001 42415.338 6992.12899999997 104231.671111111 16615.1687 15961.4358879538 14496.9792 8277.01638095238 7384.2495320638 11693.4738410501 [1392][M+2]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 chlorophyllide b CPD-7014 1 Chlorophyllide C16541
M669T262 0.0475280589872027 0.0129875438738976 0.0151515151515152 0.0283134717829436 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.50121818294812 Sc:V_S 0.628772799984843 0.293239955775985 down 14185 M669T262 669.137050559145 669.129717148001 669.138377953597 261.729 247.335 268.868 17 15 9759 16907.51 2664.66915328414 2248.22435584435 1491.7629292806 6448.41375732422 4650.2982934316 40381.7166666667 17794.8097894737 6474.45272727271 16959.6327272728 8437.78057142859 18524.56925 16044.4486666667 7914.02785714285 153679.240161616 7815.18294117648 56594.2509538461 26596.0038095238 2305.65207085243 174811.6726 5565.28584346065 2500.31611422835 1222.40571428572 5223.55903625488 820.726752647987 2030.17398071289 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M669T426 0.23757509609831 4.85727852264283e-07 0.00216450216450216 2.23949112120438e-05 0.00627572181209666 1 1 1 1.14461979380976 Sc:V_S 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 0.253407813312188 7.644567531691e-05 0.00216450216450216 0.000609750206717036 0.00627572181209666 1 1 1 1.11572200723972 Sc:V_S 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 0.123891895904733 9.81899220427647e-05 0.00216450216450216 0.00072151182091049 0.00627572181209666 1 1 1 1.57036052607068 Sc:V_S 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 0.250498061407609 3.48391148163126e-07 0.00216450216450216 1.88757360781285e-05 0.00627572181209666 1 1 1 1.15664825101405 Sc:V_S 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 - -
M671T374 16.1885392797892 0.000664698318893533 0.00216450216450216 0.00284028499643068 0.00627572181209666 1 1 1 1.55075923592279 Sc:V_S 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 - -
M671T41 0.298737543183022 2.44553076288275e-05 0.00216450216450216 0.000279146652225364 0.00627572181209666 1 1 1 1.15622624505543 Sc:V_S 0.115242029774496 1.17764891192281e-08 down 14211 M671T41 671.381480861 671.37485805045 671.384702416954 40.8225 38.676 45.34 22 22 4101 5276.05 3760.25014285714 5024.5 2873.5525 5597.15000000001 2624.60533333333 4219.141 4637.514 3640.9392 4805.1125 4884.984 3666.91666666667 4620.38125 3921.2285 6074.25 5020.878 4236.68333333334 2601.841 5352.1865 3722.32 2279.36366666667 2031.07496738434 1359.5787115097 2399.94 1488.81150054932 2943.90502820696 [1404][M]+ [M+Na]+ 648.391 [M+H]+ 670.383 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 gypsogenate-28-beta-D-glucoside CPD-9475 0 - -
M671T421 0.263753460485612 5.13100125133325e-06 0.00216450216450216 9.65202907390801e-05 0.00627572181209666 1 1 1 1.07526068228801 Sc:V_S 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 - -
M671T449 4.60382964714585 4.42379377060848e-05 0.00216450216450216 0.000419564389059933 0.00627572181209666 1 1 1 1.31777621575206 Sc:V_S 0.37147537273417 5.70069130821093e-09 up 14202 M671T449 671.14087910993 671.137586895134 671.144441392126 448.545 441.867 458.379 21 20 2523 8932.57173913042 4049.05200000001 3302.60699999999 3451.36060606061 3558.87267535666 9462.50568421052 6253.59466666665 6389.12066666667 5667.30054545454 5079.73041666667 5788.7821304348 7470.97232586405 5696.08220689656 12543.5749253731 2311.61291781339 3021.1555960519 1700.45534446023 1231.345 1201.44490117612 2903.15142857143 12780.8227272727 10805.905 23751.6392571429 18004.0458723404 22118.0688888889 12047.28 153 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 bisorganyltrisulfane CPD-11763 1 8-Demethyl-8-(2,3-di-O-methyl-alpha-L-rhamnosyl)tetracenomycin C20976
M672T333 0.251288578724194 0.0033249485695124 0.00216450216450216 0.00961597279163635 0.00627572181209666 1 1 1 1.20933261409348 Sc:V_S 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 13.9509463780755 0.0044815613213961 0.00432900432900433 0.0121293085763476 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.42116039454001 Sc:V_S 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 34.2375562964578 2.19752349048778e-05 0.00216450216450216 0.000259922371002664 0.00627572181209666 1 1 1 1.88119426825739 Sc:V_S 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 4.8734556291755 0.000781304110323594 0.00432900432900433 0.00319172773630107 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.25340401308754 Sc:V_S 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 - -
M673T348 17.6138453987015 6.96146116576092e-05 0.00216450216450216 0.000569164804769479 0.00627572181209666 1 1 1 1.76118512913171 Sc:V_S 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
M673T43 4.58803713277621 0.00124010052221365 0.00216450216450216 0.00450134666244702 0.00627572181209666 1 1 1 1.29045880757389 Sc:V_S 0.323179023352467 3.14437003172275e-08 up 14230 M673T43 673.241255297673 673.235192321769 673.249661352499 43.36 40.215 60.476 15 14 4443 1508.076 1002.21642608643 1950.48857142857 2116.05982163373 1660.48279953003 2174.68058109283 1696.7658125 3979.78476923077 4582.571 5776.13013333333 5479.08816666667 3413.06868782043 4912.81857692308 5695.66344827586 1165.88928394318 321.638324313694 1854.82363636364 1512.96628485786 540.991817698759 1554.76661470201 9587.3111843533 16756.5737692308 3928.45688888889 8273.94931818182 8631.92556521739 16676.14209493 [1403][M+2]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 limonin 17-β-D-glucoside GLUCOSYL-LIMONIN 2 BQ;Glucosyl-limonin C11589;C06740
M673T477 6.53379107360328 4.05316165295679e-06 0.00216450216450216 8.31640864813489e-05 0.00627572181209666 1 1 1 1.36298635500672 Sc:V_S 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 8.1358939183705 3.34157539715787e-05 0.00216450216450216 0.00034462194688057 0.00627572181209666 1 1 1 1.42485858026994 Sc:V_S 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 243.631028486338 0.000204394257058899 0.00216450216450216 0.00120878434619792 0.00627572181209666 1 1 1 2.25197259479543 Sc:V_S 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 7.47856152776387 0.000110281161001485 0.00216450216450216 0.0007820014113411 0.00627572181209666 1 1 1 1.44104657279155 Sc:V_S 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 - -
M675T348 4.46664281410357 0.0064372361154145 0.0151515151515152 0.0161438961196519 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.19033104202944 Sc:V_S 0.483475867111094 3.30135214898862e-08 up 14245 M675T348 675.077165767451 675.074193380647 675.081036602472 348.372 347.059 382.237 19 19 7518 781.563791275024 15778.4474096386 3470.01000000002 903.448913574219 1086.54054888557 6367.40294117649 9256.27849999999 7423.33439999999 8198.44217647057 11375.6792222222 10232.0383888889 13479.3 23711.8693103448 21684.2592352942 915.487655639648 4138.17942857143 792.760457356771 7778.38750000001 407.887237548828 1328.51849873861 14370.7571428572 12099.1569230769 19997.7263157895 9912.27804545456 27477.7975000001 34730.88 [M+Na]+ 652.089 72 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M675T374 8.24389770475556 0.000867842605842344 0.00216450216450216 0.00344354556763025 0.00627572181209666 1 1 1 1.28119837432224 Sc:V_S 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
M675T455 11.8291284497392 3.4332297693061e-06 0.00216450216450216 7.4825165044049e-05 0.00627572181209666 1 1 1 1.57993625368162 Sc:V_S 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 9.66253757254856 0.000178470436241056 0.00216450216450216 0.00110261530156915 0.00627572181209666 1 1 1 1.64010135828793 Sc:V_S 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 6.91643877809911 0.0106237571973837 0.00865800865800866 0.0241266203147847 0.0193705438234458 0.944444444444444 0.75 1 1.01000095247622 Sc:V_S 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 11.1611809532373 1.16509916192431e-05 0.00216450216450216 0.000166037222384777 0.00627572181209666 1 1 1 1.53077142680097 Sc:V_S 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 10.9909873237011 2.01993187202805e-07 0.00216450216450216 1.32524449554082e-05 0.00627572181209666 1 1 1 1.70530112813512 Sc:V_S 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 19.1327746434572 2.5835219555151e-06 0.00216450216450216 6.2242761538916e-05 0.00627572181209666 1 1 1 1.64857963798507 Sc:V_S 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 - -
M677T221 7.60957043479104 0.000913734028009845 0.00216450216450216 0.00357496538013702 0.00627572181209666 1 1 1 1.54911200724329 Sc:V_S 0.183554453953113 0.055575822311465 up 14263 M677T221 677.238626263309 677.237211440734 677.241472047763 221.227 204.045 227.389 15 14 3417 4713.14817856297 2682.7470331192 3523.9320750517 2037.95479532878 2837.26531982422 2928.51861063639 14924.0911304348 12476.625 9758.99172413792 10989.8067567568 8980.14053571429 14355.8193103449 15035.7433947368 11355.3189016393 2563.8235968228 1239.18126424154 3618.60886962891 1908.785042899 317.205789500269 4467.11251831055 19641.482 12890.0134 24213.16015625 25704.9139782609 22134.0464285714 20499.8532592592 [1412][M]+ [M+Na]+ 654.25 164 3 20 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Icariin;Mezerein;Neocarzinostatin C17555;C09134;C12049
M677T374 6.87291537722713 2.36154704456488e-05 0.00216450216450216 0.000272737805529953 0.00627572181209666 1 1 1 1.40329522196143 Sc:V_S 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 13.2449657837703 7.11218683593577e-05 0.00216450216450216 0.000577472241920558 0.00627572181209666 1 1 1 1.57350033299179 Sc:V_S 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 11.253688290505 8.06691964056734e-06 0.00216450216450216 0.000128664656539526 0.00627572181209666 1 1 1 1.42533150538922 Sc:V_S 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 - -
M679T253 0.0808144549430546 0.00554347757116554 0.0411255411255411 0.0143335530688791 0.0710421667665276 0.861111111111111 0.5 1 1.484935076451 Sc:V_S 0.140971327824092 0.0485063318244188 down 14275 M679T253 679.350051629718 679.344760396213 679.352178738729 252.7365 243.752 254.572 22 20 23881 7011.46757142857 9723.72268749999 33970.3 7082.28320833333 10407.0763157895 6369.08333333333 26672.68315 32699.4332692308 38736.7668333333 32487.9197272728 35226.6266666667 27776.7227777778 28722.1213636363 27415.29 94176.6449 86913.546617647 146684.322857143 64282.3090909092 3359.8100081734 59089.0999999999 13813.8721976902 12622.0610240589 6726.11453613281 10050.3325413295 2106.40831578947 7966.01746582031 [1414][M]+ [M+Na]+ 656.361 52 5 93 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Aconifine;Norbinaltorphimine C08655;C18130
M679T313 69.4531405750566 0.00203295254771918 0.00216450216450216 0.0065403038612259 0.00627572181209666 1 1 1 1.5468338539054 Sc:V_S 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 10.5715461747757 2.53772487392621e-05 0.00216450216450216 0.000286609330862156 0.00627572181209666 1 1 1 1.64786956800815 Sc:V_S 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 11.8667053329287 2.63276062278172e-05 0.00216450216450216 0.000291462962731117 0.00627572181209666 1 1 1 1.63395939325593 Sc:V_S 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 14.5060967380137 0.000924308973401449 0.00216450216450216 0.00360823554581836 0.00627572181209666 1 1 1 1.65247665269338 Sc:V_S 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 - -
M680T215 0.147599382618868 0.0257434637356081 0.00865800865800866 0.0495331004508532 0.0193705438234458 0.944444444444444 0.75 1 1.09237857860844 Sc:V_S 0.117239977048723 0.0983319529829815 down 14278 M680T215 679.511677175055 679.508959460613 679.517786712968 215.4515 202.991 221.651 26 25 22824 8159.90117647059 10596.9553846154 7988.54000000001 7352.20454545455 20144.71445 4084.97142857143 16697.88324 16923.8415909091 18524.5943333334 22149.412173913 17419.6080833333 18614.8320909091 16148.9241891892 15676.9433333333 28646.43975 149915.024608696 10891.1435294118 9656.33130434783 27137.875 8056.47813043478 3854.32501690204 4515.6866 11257.1476666667 5938.45909090909 8328.024 11298.4 [M+H]+ 678.504 69 7 99 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M680T253 0.135544598985296 0.0175135985900871 0.0649350649350649 0.0361468182760736 0.102861972304171 0.833333333333333 0.5 1 1.2355961255813 Sc:V_S 0.0887014020349749 0.0351130911101402 down 14283 M680T253 680.352917583908 680.349588939722 680.355116507267 252.53 245.507 254.572 17 16 7518 3426.49765014648 5932.71135 17791.0325526316 4567.83696419852 3886.48222222221 3627.53422466077 10884.704 10680.2194285714 12126.6072352941 12729.33225 12660.3078947369 10437.8342631579 10847.6304545454 11054.9470588235 33083.3024444444 26326.9684210526 54033.8077272728 30648.8444117647 1580.48354492187 30979.2613513513 5660.41536894299 5933.38042907715 7149.59949146618 4536.18956671821 5576.04758884596 5366.96514096467 [1414][M+1]+ 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M680T313 38.8902939106623 0.00366435985641087 0.00216450216450216 0.0103214851058511 0.00627572181209666 1 1 1 1.39488567987616 Sc:V_S 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 - -
M680T40 18.4740548528705 8.14978706136244e-06 0.00216450216450216 0.000129306402866261 0.00627572181209666 1 1 1 1.71859529513179 Sc:V_S 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 14.3396612891002 2.88475449302638e-05 0.00216450216450216 0.000311442227497806 0.00627572181209666 1 1 1 1.52539206368302 Sc:V_S 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
M681T216 0.101554284388036 0.00448506575260135 0.00216450216450216 0.0121359995519756 0.00627572181209666 1 1 1 1.38462426562097 Sc:V_S 0.0901932879089245 6.64699418262911e-09 down 14287 M681T216 680.513872174752 680.510641812109 680.518828768276 216.001 207.394 223.829 24 24 8433 2399.16526315789 4964.66454545455 3634.55 3638.2527 8625.28095238094 1385.73028564453 7002.33285714285 7086.87 8041.05107142856 8793.47050000001 8332.87008695653 7522.56360000001 7903.66319999999 7323.39109090909 13863.8681818182 59345.1478260869 4430.224125 4338.0636 11717.8375 4125.168 799.699963989258 1694.48978571429 5067.81789090909 1047.34909090909 3302.47047619048 1733.94 [1416][M]+ [M+H]+ 679.507 154 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M681T274 0.354080078730194 0.00331959154570244 0.00216450216450216 0.00960581782004027 0.00627572181209666 1 1 1 1.05775855342727 Sc:V_S 0.46394566474468 0.0636432307063549 down 14293 M681T274 681.171050444301 681.165882968476 681.17470944601 273.5525 263.032 275.257 14 14 5126 4359.26080681296 6759.82731119792 6974.9922281901 8893.82424926758 3075.23750000001 11874.9344410616 6015.31350000001 5181.57325236003 5784.55556353401 10706.276 10642.6387058823 8493.29533296473 8546.13037500002 17605.4104761905 11909.768 6484.0672416687 8656.07850000002 10687.5358867645 4976.57688814051 10810.345 5201.48425000001 5911.39741935483 2878.55333333334 13091.8135714286 2943.21428571431 11903.1235238095 [M+Na]+ 658.183 15 3 75 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M681T302 0.291424879443698 8.77985690656068e-05 0.00216450216450216 0.00066812153819051 0.00627572181209666 1 1 1 1.01606730152828 Sc:V_S 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
M681T321 0.00923946290180311 1.27326699668895e-05 0.00216450216450216 0.000177577699644983 0.00627572181209666 1 1 1 2.28793582774755 Sc:V_S 0.144269116391218 0.103810341036626 down 14291 M681T321 681.143906047113 681.141085668902 681.154686947019 320.9745 312.461 322.87 20 20 497460 28718.8650000001 85149.7955555556 31653.0084000001 31235.6411794027 42555.6935294117 43903.7711111112 252603.920333332 308440.798526317 359043.739105263 309461.417222222 358236.022210526 335677.039894736 377233.745777779 377840.882111112 1175157.23094444 681222.531578947 579484.12074074 594470.201736843 52198.4864705884 1217035.92473684 14791.9873182509 12443.6203146542 5971.72234389361 17665.860771628 2076.60036214193 4962.62842105264 [1417][M]+ [M+K]+ 642.181 25 10 626 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M681T389 0.0509510331447109 0.000342155811707411 0.00216450216450216 0.00174749169341618 0.00627572181209666 1 1 1 1.63911575908045 Sc:V_S 0.241689186222178 1.38932895224078e-08 down 14290 M681T389 681.14082730453 681.134883337379 681.143374937007 388.9275 372.105 404.693 20 16 15213 1781.56005859375 2106.47267089844 4229.0863671875 1220.94448852539 1443.43036651611 1076.91151046753 8491.59466666666 13140.3525 12837.368 13226.7603333333 14485.1754814815 20096.0134897959 15153.246 15970.7457 43583.9384615385 25027.074 36889.931 46666.659 4265.31181818181 134849.2725 1189.2476792769 1133.85651328347 2024.00687308933 1992.59857177734 4797.122 5871.88988235294 128 5 335 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M682T216 0.111589518255742 0.0230152164106982 0.00865800865800866 0.045188895582057 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.17821634095486 Sc:V_S 0.214656505366919 0.213856961676675 down 14300 M682T216 681.516137787483 681.510810669934 681.521285798924 215.81 212.394 218.521 15 15 2028 849.92129032258 1193.99823529412 443.234092203776 701.056842105262 2182.3 254.734918447641 1241.89266666667 1494.13135528564 2250.9495625 2076.62666051528 1679.79 2074.01833333333 1474.824 1992.02294117647 3991.57315789474 14387.4445 430.650498610276 1103.18407692308 2946.83625 891.890999999998 0 238.215930938721 995.892791748047 553.629125976562 397.313842773438 592.157700482537 [1416][M+1]+ 154 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M682T321 0.0240581260249328 1.86970216843522e-05 0.00216450216450216 0.000232861105871746 0.00627572181209666 1 1 1 2.02602196270564 Sc:V_S 0.156908570641978 0.14274331369196 down 14302 M682T321 682.148780080379 682.145145790448 682.158531181146 320.82 302.463 322.26 20 20 147718 17448.624791072 26687.0742857143 10751.6830714286 9112.28273684212 22012.2260107422 19179.9094736843 88704.0461176467 126409.611295455 114022.704835821 100619.114444444 132525.602093023 139143.732 112400.761529412 130368.049624023 367829.031578947 237469.250526316 190289.213777778 197668.8 26058.4171666666 370336.631578947 15976.0951635742 9011.8284883721 1970.11874999998 5675.93454545455 6036.30037982647 10921.395424476 [1417][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 NAD+ NAD 1 NAD+ C00003
M683T213 57.9776167337074 0.00270062092413702 0.00216450216450216 0.0081538778133228 0.00627572181209666 1 1 1 1.66487054749049 Sc:V_S 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 - -
M683T321 0.05696984837146 4.10843482296502e-06 0.00216450216450216 8.37977473189181e-05 0.00627572181209666 1 1 1 1.85738578576049 Sc:V_S 0.164504132179506 0.128489661589841 down 14306 M683T321 683.145327465249 683.136569579294 683.148993999388 320.76 314.442 322.87 17 17 63496 35443.2051824754 24911.0753417969 15952.2873015873 23093.3060201009 31082.4520684604 26568.7671203613 38782.709111111 53237.6615151516 57347.5833333333 44239.5066666666 58432.3064210526 55286.8540540541 61674.0102857143 60674.2868333335 155651.84 97094.4605172415 78130.8319702148 82452.324 28428.2617019127 177449.297894737 9987.45129268293 7856.9213333333 11164.4151326497 7298.03124324324 10393.4989115397 4353.253875 [1417][M+2]+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M683T408 10.7040794732679 0.00883846857473956 0.00865800865800866 0.0208160807358199 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.2367526042758 Sc:V_S 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 - -
M684T262 0.199145961740356 0.0060433009873689 0.0151515151515152 0.0153358708630469 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.17549705735495 Sc:V_S 0.443487180123979 0.113122284380731 down 14314 M684T262 684.145033527211 684.143264776832 684.147353666871 261.796 259.684 275.952 13 13 11623 2596.60125262921 2114.66720815805 2754.02651273287 2929.42071533203 2970.61468505859 5048.478 15896.9794736842 13593.9848181818 5795.0866153846 6018.14000000001 5685.21000000001 11724.8 9885.91073684212 4688.31961998573 33862.3651764705 13645.4833333333 26526.5691904762 25588.9218181818 3222.08599618765 37849.2104772727 3740.98165457589 3009.06724196214 3595.08826337542 4552.79760742188 2528.40566580636 4349.35546875 42 2 51 TRUE TRUE 0 0 1 0 - - - - - - 3 (S)-NADHX;(R)-NADHX;nicotinamide hypoxanthine dinucleotide CPD-653;CPD0-2472;CPD0-1117 2 (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine;(6R)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine C04856;C20482
M685T368 7.64790261499338 0.000318006368762538 0.00216450216450216 0.00166910753461659 0.00627572181209666 1 1 1 1.46044981308377 Sc:V_S 0.193613937615706 0.176151238739243 up 14327 M685T368 685.265127637722 685.261843105733 685.269213225341 367.6505 363.508 371.147 14 14 7518 2711.33289930556 3266.65161132812 10068.4024090909 2368.0271484375 3481.15909152561 1971.98608093262 10711.496 10144.4095 12667.1463 12137.0571428571 9726.72000000004 16463.5211111111 10592.4864375 13180.9446190476 1592.65782859109 2282.91609053178 3544.86919202303 1382.85822818154 422.199689592634 3582.87811279297 24562.6080930232 24679.1266666666 36021.8257894736 6469.63350797954 25615.2200526315 24091.2173913044 3 2 35 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M685T41 4.82471479791438 0.00373535293738411 0.00216450216450216 0.010475287224133 0.00627572181209666 1 1 1 1.33402146094011 Sc:V_S 0.0931718353366832 0.0176709583375042 up 14325 M685T41 685.244504048349 685.242180460398 685.249476095956 41.0075 39.182 46.069 16 16 10547 8082.83916778564 1446.2675 6256.76685028076 5751.15327250163 8709.37337875366 4665.75446166992 16030.6636956522 14727.9545 14589.0590769231 13052.11 12551.9058823529 14803.7895882353 17002.2530769231 14440.4953913043 4366.02475484212 3668.6668856144 494.424 3770.4034101963 3529.03928629557 4955.47363758087 25376.9005 26669.0157333333 18075.54852 27311.8242272727 21065.0253913044 21962.2842666667 [1421][M]+ [M+H]+ 684.239 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gniditrin C09102
M685T508 7.26663954191719 9.36441895338834e-05 0.00216450216450216 0.000696819453385992 0.00627572181209666 1 1 1 1.24401913179978 Sc:V_S 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 - -
M686T41 2.67655423905668 1.11299371245772e-05 0.00216450216450216 0.00016095285458014 0.00627572181209666 1 1 1 1.07256504104792 Sc:V_S 0.124933489605394 0.116381778712934 up 14334 M686T41 686.248447931735 686.245421286576 686.251263599831 41.0085 39.045 44.106 14 14 4969 4567.91505350385 3053.30880292257 3119.08144487653 4463.65060533796 4241.55224433312 3294.70580346244 7178.4541 5832.91125 6282.79333333333 5664.3818 4842.3906 5728.95 7185.17388888889 6332.73307692308 2458.50330936208 1821.1032812936 3232.04360471453 2522.67729759216 1880.15059062413 2599.91920770918 11208.322 9993.6045 7388.37225 13360.3615384615 6837.246 8360.17466666666 [1421][M+1]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M687T263 0.0670162294922824 0.000314855229304365 0.00216450216450216 0.00165841364180448 0.00627572181209666 1 1 1 1.74351419566143 Sc:V_S 0.21324498230182 0.186144605338807 down 14340 M687T263 687.150894345042 687.143475320115 687.153800204151 262.637 260.302 275.771 14 14 22713 11818.0885334015 10239.6615885417 14896.4611816406 3505.84071428571 11094.1626848493 8091.15866088867 21759.7507058823 19531.457 28139.9326666665 25145.5114615385 27197.28 14777.25 21272.260882353 17818.8631875 57659.1123157895 68873.1724210527 65890.37445 49084.3514444444 8100.55239257812 78388.1287894738 6033.08691978455 5299.46138090246 4100.82292366028 4685.13153076172 3181.94860267639 4853.7357823989 [1423][M]+ [M-2H+3K]+ 572.281 19 6 74 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M687T374 72.415000816633 0.00118958908322353 0.00216450216450216 0.00436789470688914 0.00627572181209666 1 1 1 1.92880096774666 Sc:V_S 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
M687T41_1 7.43225287013733 7.66131129358012e-05 0.00216450216450216 0.000610257702429685 0.00627572181209666 1 1 1 1.40171851676284 Sc:V_S 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 19.9810501154349 9.29208268326613e-07 0.00216450216450216 3.15742821118959e-05 0.00627572181209666 1 1 1 1.71401704144803 Sc:V_S 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 - -
M688T263 0.11904270268716 8.32037193349821e-05 0.00216450216450216 0.000645061872786452 0.00627572181209666 1 1 1 1.55558390811123 Sc:V_S 0.155287120824549 0.144582690044617 down 14348 M688T263 688.154658339487 688.1542182185 688.157350837196 262.526 260.302 274.641 14 14 8544 5288.55595970154 4497.77246704102 5678.88387044271 4570.52090250651 4492.45340983073 2599.39999999999 9278.91843749999 9739.08925000003 11352.1866666666 9579.46154545454 12833.6416666667 8567.10461538459 10422.3381944444 8118.72400000005 22603.9572857142 31628.0344210526 27060.4583333334 19613.2274117647 4916.40172322591 27907.8016875 4431.56546592712 5237.3007183075 1883.37612735524 4401.49454171317 2437.45044326782 2944.66440178366 [1423][M+1]+ 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3'-dephospho-CoA DEPHOSPHO-COA 1 Dephospho-CoA C00882
M688T374 36.8531172799156 0.000857771602297719 0.00216450216450216 0.00341164436001837 0.00627572181209666 1 1 1 1.71684428479313 Sc:V_S 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 12.3493162884363 1.57907295829202e-06 0.00216450216450216 4.46075786157061e-05 0.00627572181209666 1 1 1 1.65070461560881 Sc:V_S 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 - -
M689T335 2.45636580655251 0.000104957746508551 0.00216450216450216 0.000755194752571009 0.00627572181209666 1 1 1 1.0305320094535 Sc:V_S 0.309374536238757 3.13832630486543e-08 up 14356 M689T335 688.836983867907 688.831022643476 688.841199188973 335.371 331.526 338.916 15 15 1969 3997.66333333333 2903.15913609096 3628.64970588235 3197.9508481233 4796.68571428571 3714.2925 4632.57599999998 6687.82124999999 5564.2214050293 3028.1725 2799.92416666666 6231.09784490412 4026.16427777778 3690.41712221892 1566.61399999999 3479.69347826088 3096.7788289388 1509.5916 1376.49105263158 3362.72947184245 6036.56077067057 5759.24322727271 5747.77311845259 3777.44610014416 6453.00645161291 5258.72342307692 [M+K]+ 649.871 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M689T374 26.3989488425722 0.000993968409789869 0.00432900432900433 0.00381399693012385 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.54614691366672 Sc:V_S 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 16.400500878088 5.14917345272145e-07 0.00216450216450216 2.27589595051301e-05 0.00627572181209666 1 1 1 1.74149984820485 Sc:V_S 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 10.1796129046388 1.37922445515158e-05 0.00216450216450216 0.000185532516238182 0.00627572181209666 1 1 1 1.40319528626261 Sc:V_S 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 0.226093958316411 0.00118744565963876 0.00216450216450216 0.00436138663554293 0.00627572181209666 1 1 1 1.22932263544692 Sc:V_S 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 - -
M68T53 0.0895565811913515 0.00148496770873333 0.00432900432900433 0.00514118345936091 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.52136725584756 Sc:V_S 0.310363824728838 0.22158196919906 down 2 M68T53 68.0236293695558 68.0230397247124 68.0245176872882 52.596 40.739 60.697 31 24 6642 73939.3686842105 9157.1245 72770.54525 16017.6886666667 17629.785 6997.83198098575 33810.8891428571 53842.8738076923 26390.93525 54134.4305178571 49948.0125 25808.63 35802.0578787879 55230.32352 72527.7498478261 54901.5872222222 31886.7700681818 8458.11582608696 103714.252333333 15513.7333333333 1337.15293248494 4556.3712 20418.311173913 4130.9775 10845.4026666667 13516.2192857143 208 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M690T374 19.5659075270669 0.000880359463490029 0.00432900432900433 0.00347795235626757 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.51518919548621 Sc:V_S 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 6.40363791991687 0.000108596806123625 0.00216450216450216 0.000772767157095013 0.00627572181209666 1 1 1 1.36056589240177 Sc:V_S 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 13.8206592323451 4.82746185532248e-05 0.00216450216450216 0.00044386664331832 0.00627572181209666 1 1 1 1.60361374463651 Sc:V_S 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 17.6831594782553 0.00323459478182482 0.00432900432900433 0.00942248038897782 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.62273609363834 Sc:V_S 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 10.874334131206 1.82983081136054e-05 0.00216450216450216 0.000229353100737376 0.00627572181209666 1 1 1 1.45777467789667 Sc:V_S 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 - -
M691T348 22.831655583178 1.76515343443339e-05 0.00216450216450216 0.000223380375915942 0.00627572181209666 1 1 1 1.75992209658319 Sc:V_S 0.442525551455152 0.158040426309774 up 14375 M691T348 691.054156556415 691.047309382431 691.058435532329 348.248 346.762 367.685 17 17 8544 2128.66599408318 1406.80946751645 1367.45452880859 10376.7733333333 12823.879826087 6697.12187500002 39637.363 47283.7965 24625.2962105263 16884.1749999999 19946.4045263158 28384.859 29886.1484210526 8806.56681818183 1179.33600870768 989.08293999566 689.83642578125 699.66937577097 124.686584472656 1224.97813924154 43153.2189473684 17109.942 15216.61 4371.96666666669 9383.98933333334 8266.48000000001 [M+K]+ 652.089 72 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M691T354 7.87190167580081 0.00062657163120053 0.00216450216450216 0.00272232175462847 0.00627572181209666 1 1 1 1.29773287075405 Sc:V_S 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 - -
M691T373 4.11861726252806 0.000157397942506013 0.00216450216450216 0.00101353997245394 0.00627572181209666 1 1 1 1.13789592070201 Sc:V_S 0.229425703566481 0.222846676802378 up 14382 M691T373 691.215901665788 691.212348743833 691.221441809773 373.466 367.377 374.09 14 14 6151 5676.85714285714 6418.1205964265 7725.729375 3249.92365234375 4796.98788569524 10468.3190909091 18869.2 20052.1 31061.5524395604 20224.6302631578 28606.7066666667 17033.0921052632 20341.0292857143 21238.8337777778 4413.46450279499 4014.75674874442 5614.84204805814 4780.08582481971 1699.84000069754 7373.59601318359 23222.585 16494.2277272727 33680.6289672852 14047.2563114873 34516.0333333333 30807.7953571428 [1431][M+2]+ 3 4 148 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M691T402 9.97539654764826 3.38730446730615e-07 0.00216450216450216 1.88134003078619e-05 0.00627572181209666 1 1 1 1.57210641698337 Sc:V_S 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 - -
M691T459 36.495050382962 0.00145260870768855 0.00216450216450216 0.00505874424653268 0.00627572181209666 1 1 1 2.13424713133004 Sc:V_S 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 9.24702310144787 1.31102366914296e-05 0.00216450216450216 0.00018133770915428 0.00627572181209666 1 1 1 1.54403263927431 Sc:V_S 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 7.39398928111043 8.57289339762187e-06 0.00216450216450216 0.000133853263845737 0.00627572181209666 1 1 1 1.26369664915485 Sc:V_S 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 7.62767876641847 0.00312903647939623 0.00216450216450216 0.00918095380291026 0.00627572181209666 1 1 1 1.35061779551707 Sc:V_S 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 - -
M692T353 7.45808759599763 0.0012973172616676 0.00216450216450216 0.00464450640847321 0.00627572181209666 1 1 1 1.21973170039931 Sc:V_S 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 72.2584445330468 4.97574717326888e-05 0.00216450216450216 0.000449385981904073 0.00627572181209666 1 1 1 2.36867120855762 Sc:V_S 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 11.6148340359318 5.53938896759012e-06 0.00216450216450216 0.000102239554304485 0.00627572181209666 1 1 1 1.5152262049263 Sc:V_S 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 6.08926951435893 0.000186639070772041 0.00216450216450216 0.00113813047461975 0.00627572181209666 1 1 1 1.37145905425351 Sc:V_S 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
M693T399 0.262109602657302 0.000709852527337668 0.00216450216450216 0.00298595211588872 0.00627572181209666 1 1 1 1.04414467592946 Sc:V_S 0.367047785878413 0.17818831398702 down 14389 M693T399 693.137426185467 693.134880080299 693.145752913802 398.583 386.145 409.393 15 14 3646 17612.6227307692 5659.93750000001 12850.8255555556 8407.93084716797 8612.69882352939 1204.66000000001 11379.9924117647 12994.9405405406 7547.56657142858 5931.51148015802 3676.49826666666 7570.81083817915 7579.77217240767 5943.78473455256 5403.37235294117 8085.95247395833 19447.8741304348 12703.4376923077 5876.61318750002 11518.4226296165 3404.16810913086 2960.60900236431 5005.78996582031 4612.25 3818.28040383079 1534.51125 18 1 86 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M693T42_1 20.0235957945065 4.43581301013436e-05 0.00216450216450216 0.000419564389059933 0.00627572181209666 1 1 1 1.60826160055416 Sc:V_S 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 13.069054537337 0.00204513094305478 0.00216450216450216 0.00656597610526899 0.00627572181209666 1 1 1 1.32658505080767 Sc:V_S 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 7.8480037044075 0.000991352477080725 0.00216450216450216 0.00380705817758523 0.00627572181209666 1 1 1 1.56687744086759 Sc:V_S 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 10.8524737210478 0.000239904450578508 0.00216450216450216 0.00134761425009628 0.00627572181209666 1 1 1 1.36460301260383 Sc:V_S 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 - -
M695T295 0.154391793830077 0.0147746382407217 0.0411255411255411 0.0313234379275087 0.0710421667665276 0.861111111111111 0.5 1 1.19494822041439 Sc:V_S 0.30567718613886 0.220338965128757 down 14412 M695T295 695.343975403828 695.342396228225 695.345073430052 295.145 294.024 296.566 14 14 5565 1915.29489746094 4822.84825 7224.18033962265 2661.04113464355 2440.72137933028 2250.70147705078 5455.61099999999 5443.73333333336 10802.8029069768 5866.55666666666 8347.6825 5538.64234615385 5097.91616666667 6384.51114654541 29003.6147727272 9218.19411764709 24477.0155555556 23130.0387692307 1110.36671617296 19658.188 5835.62452697754 4382.4015599301 1456.63110206241 7195.52097681949 2624.25507463728 3529.92862083798 53 2 40 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Atractyloside C17862
M695T343 82.7829152862089 1.57642151678576e-07 0.00216450216450216 1.14214526622242e-05 0.00627572181209666 1 1 1 2.24697941378355 Sc:V_S 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 10.2370507874573 0.00159392262004673 0.00216450216450216 0.00543496178767093 0.00627572181209666 1 1 1 1.27016152741783 Sc:V_S 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 21.0022044420113 0.000175905174145387 0.00216450216450216 0.00109114114348671 0.00627572181209666 1 1 1 1.85209828070703 Sc:V_S 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 - -
M696T319 0.192633554722073 0.00690434817888289 0.00216450216450216 0.0170821594147993 0.00627572181209666 1 1 1 1.16863645751178 Sc:V_S 0.438660996994066 2.643640193355e-08 down 14415 M696T319 696.183522094252 696.178137281899 696.191639929645 319.194 303.378 321.616 19 19 29048 6150.00257142858 10300.3092307692 12300.3787058824 10917.74 5238.8765 10000.2688816616 5313.46750000002 7695.81653846154 10318.1297368421 8258.54477777775 8218.56388888892 15573.6542096819 13250.65 19007.8169294085 19457.7074999999 15240.1208333333 23499.7525 10373.2300833333 8096.15191180889 95726.0799999999 6913.3414 8431.2575378418 5771.97878592355 7382.16500000002 9339.61875757575 7359.36765136719 [1437][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 xylogalacturonan CPD-10235 0 - -
M696T362 10.5107978577763 0.0032049414282361 0.00432900432900433 0.00935696458201436 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.19987656501916 Sc:V_S 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
M697T274 0.223398538312353 0.0195296828331329 0.0151515151515152 0.0394519726922928 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.0915664167448 Sc:V_S 0.438578199666183 0.288273326671772 down 14426 M697T274 697.14806056424 697.137537364609 697.151862528551 274.286 259.777 289.519 17 16 15720 10941.0676125919 8332.68333333334 6313.23881250002 8543.07511273552 7684.43020248413 7201.53959274292 10768.6146666666 18166.3138983051 6725.47750000001 10060.16 8701.32333333332 6403.05599999999 4388.58415789475 13108.5432 8993.04444444444 9034.75877761841 13395.4047826087 6389.56021052632 2428.13775000002 49078.5496864319 9554.39632727273 6035.29043197632 1470.14241943359 12832.5181818182 2710.2427239669 4370.97710673014 [M+K]+ 658.183 15 1 50 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M697T338 10.5572255075955 0.00359022011801384 0.00216450216450216 0.010166237458451 0.00627572181209666 1 1 1 1.52296524023994 Sc:V_S 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 - -
M697T364 8.52448771059906 0.00745328559958348 0.00216450216450216 0.0181613013045187 0.00627572181209666 1 1 1 1.09786574176548 Sc:V_S 0.0519535066088436 0.0319141342337485 up 14430 M697T364 697.264500906554 697.259659773507 697.267579087106 364.407 357.984 366.665 15 14 8885 1439.00155960886 2484.25788370768 2747.83023986816 5478.64109523812 1690.45635681152 4291.98215384615 37765.8916666667 35636.853 37697.2765714285 38427.5105499999 36029.4095238095 36791.8190476191 39991.1222857142 39183.0133333334 2549.27394104004 2340.10799640158 3247.40785871233 2027.12462797619 1044.19229403409 2251.79920196533 58538.453076923 20995.4232631579 5085.65294538225 30817.9375000001 4624.33110700335 50478.5517241379 70 2 21 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M699T211 28.5639248411962 0.000707159963660358 0.00216450216450216 0.00297735609723976 0.00627572181209666 1 1 1 1.51466257797744 Sc:V_S 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 18.136969662977 0.00380528535113086 0.00216450216450216 0.0106030125646915 0.00627572181209666 1 1 1 1.35873785965947 Sc:V_S 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 - -
M700T243 24.6085532600861 0.000123190652833592 0.00216450216450216 0.000847485374701311 0.00627572181209666 1 1 1 1.71943447346945 Sc:V_S 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
M701T216 0.097829733170347 0.00430061953725669 0.00865800865800866 0.0117286903037641 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.423404362576 Sc:V_S 0.156974790900066 2.43054226206203e-08 down 14460 M701T216 701.49205911462 701.482044612133 701.494621991649 215.571 210.314 218.886 23 23 9460 6034.29047619047 5080.70400000001 5633.11499999999 2593.98863636364 9619.46190476189 1225.05263157895 20630.9822727273 13415.061047619 15186.7345454545 16703.6218181818 16256.0314285714 13081.929 13727.93268 13012.8 29870.1170645161 80215.3769999999 5823.37792 4267.77 9608.60000000001 9383.95523076922 1086.41744567871 712.046999999998 9586.76408163265 1366.075 2195.27267456055 4099.95440551758 [M+Na]+ 678.504 69 7 82 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M701T241 4.76352042732278 0.00241843813963802 0.00432900432900433 0.00747268783383026 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.08241537557305 Sc:V_S 0.150013529102971 0.137277796359846 up 14455 M701T241 701.331516493335 701.326883318033 701.333757042255 241.269 228.246 260.243 15 13 5347 3040.11336837276 3532.31261342367 5522.82085146223 7910.07914666667 3197.72116558368 4713.21103809498 18344.1477894737 23639.5424545454 21423.7960540541 15280.2762 16764.1244444444 19797.5538461538 22852.2415833333 21647.5821925572 3485.78404017857 2111.15174696181 4534.18407165527 2551.47308349609 1551.91366342398 3168.1604551118 30430.4970967742 16616.49955 10046.7184615385 28451.3815384615 5291.30312499999 33865.5045293993 [1443][M+2]+ 65 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 27-O-demethyl-rifamycin SV CPD-10237 1 27-O-Demethylrifamycin C14727
M701T41 28.6194184166014 2.13915587743363e-06 0.00216450216450216 5.44886757650857e-05 0.00627572181209666 1 1 1 1.80780984228897 Sc:V_S 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 - -
M701T42 3.28414113990992 0.00239122970827724 0.00216450216450216 0.00741003892467463 0.00627572181209666 1 1 1 1.14413568493183 Sc:V_S 0.0770828795777865 0.0745381448057997 up 14454 M701T42 701.27565370522 701.272916597748 701.280556797873 41.86 39.727 46.76 17 17 3857 3287.2785 2537.46663636364 2261.26444444444 2141.11794389997 1502.15 3530.52571428572 7157.77175 6205.1385 5968.45384615385 5958.26876 6915.34164285714 6237.37333333333 5555.30181818182 6206.765 1336.81666071275 1499.61504364014 2110.53214285714 1906.42872314453 465.167906079973 3682.62947368421 10533.8212941176 10776.3378 6074.20535550799 6769.66334969657 7116.35433871929 8046.95068359375 [M+H]+ 700.27 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Catheduline C09935
M701T423 5.49714267921175 0.000455688802711179 0.00216450216450216 0.0021594249308647 0.00627572181209666 1 1 1 1.4000255061457 Sc:V_S 0.157008039123213 0.146318922043071 up 14452 M701T423 701.2086814633 701.203466695051 701.211595353163 422.5265 401.108 424.687 34 24 6243 17303.9443243243 9000.17754545453 15704.7388235294 3129.64796084449 3785.31599999999 9545.24799999997 19762.5871428571 19654.7620909091 27139.582826087 18367.0571428572 21461.7142857143 17133.380952381 21895.3718181819 22948.1790909091 6086.4995319149 2018.67272727272 2250.28571428571 8677.02857142856 1566.98104719682 2840.22333333333 44710.795962963 25783.1175 24537.2999999999 28555.9797499999 39959.0888275863 33894.335125 81 2 25 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M701T45 0.201126090332948 0.000486092989963308 0.00216450216450216 0.0022624684414088 0.00627572181209666 1 1 1 1.28893323380286 Sc:V_S 0.244045727448508 7.04218256556749e-08 down 14457 M701T45 701.39202654283 701.386896252659 701.394803921178 44.611 42.138 56.621 22 21 4387 3729.94390263277 9622.74276 2807.90588235294 3440.32515114232 4728.47980795966 2923.15353846154 11042.2505714286 10369.2482173913 5765.7539047619 10190.2022068966 11099.480952381 6850.20664285714 13251.5426086957 10467.5251363636 17382.2692413793 26225.2503 6154.97904 6756.58577777778 16641.32 6822.5980952381 2448.64041519165 5123.14563630757 5791.48615384616 3694.68 5465.56230769231 7718.58686666667 [1446][M]+ [M+Na]+ 678.403 79 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M701T509 9.24727075267203 0.000429149884279387 0.00216450216450216 0.0020650564659173 0.00627572181209666 1 1 1 1.38857237965291 Sc:V_S 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 - -
M702T216 0.126142010293788 0.0132289680435824 0.00865800865800866 0.0287120135293333 0.0193705438234458 0.944444444444444 0.75 1 1.17379206492012 Sc:V_S 0.172458419561132 0.114812862183309 down 14469 M702T216 702.495796882454 702.492910593816 702.498095889121 216.0795 210.314 219.171 20 20 4068 2460.0945625 2667.01212121212 2295.15 991.6 4785.25376190477 619.476064046224 9822.26782608695 6850.9883076923 6590.46266666668 7687.7875 7400.10753846154 7301.91858064516 5727.81913043478 5503.89317391304 12658.7136 32221.5135 2215.60515 1532.90117647059 3683.37791666667 3996.3651 442.002550760905 903.547999999998 3359.04262376868 1316.33368835449 1592.2571570355 1121.48674674656 [M+Na]+ 679.507 154 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M702T373 22.5423194019599 6.38645145851457e-07 0.00216450216450216 2.58093567446016e-05 0.00627572181209666 1 1 1 1.74463391479276 Sc:V_S 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
M702T40 18.8050191471793 1.62293967365851e-05 0.00216450216450216 0.000210490930273748 0.00627572181209666 1 1 1 1.82368406391859 Sc:V_S 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 9.49968525589441 0.000105962329059897 0.00216450216450216 0.000760561112794386 0.00627572181209666 1 1 1 1.47511429658285 Sc:V_S 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 - -
M703T380 3.00211668482092 0.000283087467387131 0.00216450216450216 0.00152462636466812 0.00627572181209666 1 1 1 1.01862268248082 Sc:V_S 0.140897936125418 0.134081237419836 up 14473 M703T380 703.182646072796 703.179170735974 703.187541861859 379.823 378.351 381.797 13 13 2392 3789.91281449167 3034.1793125 7510.02352941177 1912.63672678094 1657.92305145264 1558.69999999999 7094.11466666666 6333.83662500002 9198.37879487177 6316.937 6901.42391304348 6278.05928571429 6893.61894736839 7144.97452941174 2547.85217285156 1019.78434753418 1855.98000000001 2175.37380371094 980.805989583333 2854.91871402138 8953.87042236328 9380.5789088199 10732.6531661184 5591.29047851563 7703.73399999999 8089.64331054688 23 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M703T40 9.48591237661562 7.30829532381689e-05 0.00216450216450216 0.000588921371638897 0.00627572181209666 1 1 1 1.63834424212875 Sc:V_S 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 15.5792238525792 2.4053025894043e-05 0.00216450216450216 0.000276433455949427 0.00627572181209666 1 1 1 1.63162689551848 Sc:V_S 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 23.9373640853053 0.00021028272570001 0.00216450216450216 0.00123306434217208 0.00627572181209666 1 1 1 1.64388820618836 Sc:V_S 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 246.357410315065 8.54084432908203e-05 0.00216450216450216 0.000655448477656772 0.00627572181209666 1 1 1 2.29862704373319 Sc:V_S 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 20.9888866004064 2.95855926871471e-06 0.00216450216450216 6.82034927887822e-05 0.00627572181209666 1 1 1 1.8286868491858 Sc:V_S 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 40.1634117238723 7.15601112927906e-07 0.00216450216450216 2.73159814438097e-05 0.00627572181209666 1 1 1 1.93151774747154 Sc:V_S 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 0.282900563991504 0.00318100304408519 0.00432900432900433 0.00930324696251481 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.0223837321587 Sc:V_S 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 6.40591364905904 0.00096790756325016 0.00216450216450216 0.00374255044828848 0.00627572181209666 1 1 1 1.43735564106734 Sc:V_S 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 147.610998760429 9.65970238005449e-05 0.00216450216450216 0.000713822255702707 0.00627572181209666 1 1 1 2.20044929817517 Sc:V_S 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 - -
M706T465 15.3864936221814 0.000743231617933158 0.00216450216450216 0.00308271012203491 0.00627572181209666 1 1 1 1.61111759597277 Sc:V_S 0.254162237186167 0.107045463258702 up 14498 M706T465 706.186031710065 706.178744987252 706.187737940539 464.6415 445.479 475.049 22 18 16927 2207.8250004695 5901.62800000001 11839.7824117647 4899.2334375 8783.13333333336 1834.99166666666 37252.0344848484 33360.9549189189 30992.8794893617 18843.6686056386 24203.0646122449 18187.9152 24011.0231666667 33328.0416393443 1878.2175 2020.62469482422 2359.4402722168 1513.63764836238 1251.73393920898 2739.53937988281 93995.5128571428 88249.8374545456 90105.5398670543 24298.6830666666 34211.8377391304 13240.6083333333 [M+K]+ 667.223 157 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M706T500 36.9149143148285 7.61246071895035e-07 0.00216450216450216 2.86194867228271e-05 0.00627572181209666 1 1 1 1.86449372687131 Sc:V_S 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 - -
M707T274 0.0387778457756637 0.000765923696604764 0.00216450216450216 0.003145289871108 0.00627572181209666 1 1 1 1.77056436262142 Sc:V_S 0.572533561086105 0.112517503340864 down 14501 M707T274 707.178362205645 707.174767582931 707.183949600321 273.944 247.485 278.407 23 18 41835 3588.68231201172 2935.9232494213 8110.31526947021 7437.57666666669 4449.12373333334 5234.65769892154 4953.41542857143 4672.9167582194 13117.2937377049 15764.035 11350.384 2738.96927272727 4699.67771428568 10523.270090909 37375.0633880597 11637.6025 26892.0736000001 24057.57 4732.01540629069 163545.973416667 3683.89117901142 11895.5857674419 8804.97739130436 2391.42491666668 2177.95169067383 3048.00654545454 [M+Na]+ 684.187 15 3 216 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M707T374_1 14.3635247549952 0.0014195249329948 0.00216450216450216 0.00497150867954122 0.00627572181209666 1 1 1 1.51151485932985 Sc:V_S 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 27.1962990021823 8.92282200022359e-07 0.00216450216450216 3.12219101954252e-05 0.00627572181209666 1 1 1 1.75851774310285 Sc:V_S 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 8.13936954255959 2.13770979567385e-05 0.00216450216450216 0.00025464087201355 0.00627572181209666 1 1 1 1.53742292287875 Sc:V_S 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 38.8833139904887 2.30153377120556e-06 0.00216450216450216 5.70867775275606e-05 0.00627572181209666 1 1 1 1.89376614094558 Sc:V_S 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 - -
M708T373 5.527382391129 1.34291030930151e-05 0.00216450216450216 0.000183375104604621 0.00627572181209666 1 1 1 1.26145876328134 Sc:V_S 0.0994371221403465 0.0817036420245134 up 14509 M708T373 708.220592276918 708.215257372453 708.226977361321 372.9985 367.272 382.767 18 17 4784 2599.62073235763 5521.89266666665 6870.07454223633 2185.53913806734 3066.09241790771 3152.60024999999 15113.0429473684 15768.0275 13670.75 15241.4228571428 16119.6776190476 15839.9466666667 19042.9292413793 14937.8419 1967.37450000001 1741.55050526495 1292.30091666666 2372.45949881417 1414.07187028365 3377.5624420166 10612.8639444444 12375.4021438599 18748.0368421052 22940.6 21028.2436666667 10968.7475 [1453][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M708T41 8.29363595143243 0.00330299800268441 0.00216450216450216 0.00956947701462217 0.00627572181209666 1 1 1 1.55510392954572 Sc:V_S 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 24.5707004732036 0.000134659747483943 0.00216450216450216 0.000902619527462212 0.00627572181209666 1 1 1 1.88033835329876 Sc:V_S 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 14.2675568149217 3.09966244424246e-05 0.00216450216450216 0.000326255428441885 0.00627572181209666 1 1 1 1.66571680857142 Sc:V_S 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 6.65723545766947 0.00015879243761074 0.00216450216450216 0.00102150601282471 0.00627572181209666 1 1 1 1.4436625128402 Sc:V_S 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
M709T370 0.0860038568235325 9.03585324344381e-05 0.00216450216450216 0.000680990555020313 0.00627572181209666 1 1 1 1.63662230551236 Sc:V_S 0.106774694228417 0.0975753776385041 down 14519 M709T370 709.297794240328 709.294628348131 709.301230006031 370.163 358.474 372.467 23 20 8885 5597.80571428572 4228.54411764706 33564.5685454545 3421.66842105263 7628.18115000001 4036.19142217221 10043.761 13826.235748291 11439.4405384615 13244.7866666666 12091.023 11838.8836363637 12933.4013076923 13164.185 41867.7677826087 55586.3019787235 32244.9259090909 8495.45368421052 42402.822857143 27690.797735849 4074.6651209781 5321.0404296875 4298.94999999998 2426.53059895833 5987.80166666663 4325.83210192229 [1457][M]+ [M+Na]+ 686.309 3 3 117 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M709T41 17.6293018274765 0.00012646889671145 0.00216450216450216 0.000865006152433715 0.00627572181209666 1 1 1 1.60702243351042 Sc:V_S 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 40.7925306734787 6.88477087954981e-05 0.00216450216450216 0.000565763874688916 0.00627572181209666 1 1 1 1.80129867386828 Sc:V_S 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 - -
M709T426 6.19972389839662 0.000123291936604849 0.00216450216450216 0.000847686139569127 0.00627572181209666 1 1 1 1.4550363576848 Sc:V_S 0.347015929837598 0.0982015216880102 up 14513 M709T426 709.191749727703 709.185749424662 709.1951328293 425.662 423.838 427.56 15 15 4784 3059.93029149373 1004.29777777778 4368.06805154552 2694.11537236753 3524.47702026367 6294.45018469769 6114.34782608694 7106.02950000001 6357.09199999999 4941.13444 6710.75703703703 5507.62578947369 7124.32728124999 12395.6119230769 2633.07623036702 833.615954589844 1068.7762383355 489.871948242187 598.530944824219 2099.00165591033 20834.28 23892.0280769231 9550.93949999999 14633.7385000001 14679.0079180328 14399.5233333333 [M+H]+ 708.182 20 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fe-coproporphyrin C21284
M70T115 0.36847608093505 0.00196541681583182 0.00216450216450216 0.00637155273243848 0.00627572181209666 1 1 1 1.02529760926113 Sc:V_S 0.192405813099967 0.089341869769064 down 15 M70T115 70.0644801624398 70.0634969930195 70.0649786578239 115.289 103.961 136.973 22 21 2976 14114.097 8699.22857142857 14849.016 10528.98 12969.7076666667 11963.2850526316 8138.32854545455 11013.1699 9981.56828571429 10947.099 11894.135 9395.08361162458 8508.9978 6199.23888888888 20717.4743544304 8451.8802 9244.983 11045 8590.87590756624 11048.1480079064 8261.86258333332 2920.79091497568 5035.1439 2224.63076806068 6334.31314285715 4296.36025 [M+K]+ 31.1035 [M+Na]+ 47.0694 [M+H]+ 69.0517 71 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M70T266 0.0662882697827236 3.1791956153411e-05 0.00216450216450216 0.000332542729978339 0.00627572181209666 1 1 1 1.5376083932428 Sc:V_S 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 0.0334074333560547 3.20539935854932e-08 0.00216450216450216 4.83152311005954e-06 0.00627572181209666 1 1 1 2.00113299636878 Sc:V_S 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 0.0703700558960151 2.08529027222027e-05 0.00216450216450216 0.000250170997249936 0.00627572181209666 1 1 1 1.83256126863039 Sc:V_S 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 6.78950573654021 0.0012578216037952 0.00216450216450216 0.00454183310682437 0.00627572181209666 1 1 1 1.37084131889116 Sc:V_S 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 - -
M710T370 0.218039277502344 0.00474335997933471 0.00432900432900433 0.0126543415650189 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.11194958735957 Sc:V_S 0.249383753533418 0.236548067379077 down 14523 M710T370 710.302617774955 710.300212857808 710.311316566016 369.605 359.578 372.018 13 13 4443 3199.81499328613 2372.58872292259 17072.51025 2272.10997564142 2946.37680053711 2563.24469922936 4663.5134736842 5106.89003985861 5799.92187500001 9661.43838709677 6107.94994007457 5927.82921781994 7042.97745186942 6074.99143473307 18000.4367407408 16815.4745217391 12708.12 3745.56333458942 23911.8672222222 5743.60887500001 6767.266 5275.40813333331 5023.46696980794 1386.51450833407 3033.69000000002 3995.26399999997 [1457][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M711T321 0.0581363643047113 0.00513860194987392 0.00865800865800866 0.0134686588282137 0.0193705438234458 0.944444444444444 0.75 1 1.51466338907683 Sc:V_S 0.181992891385248 0.15685008580998 down 14527 M711T321 711.152318227684 711.150189674323 711.162268202805 321.402 317.833 322.868 14 14 163848 11495.457646987 17171.0260189281 17433.3219137753 8828.74578179253 13278.4996194279 8426.89388235296 43423.6319999999 57284.9365263158 72243.1438888889 49701.5882105262 67519.9978378379 68390.0206666667 64724.9539444446 69229.3550000001 175831.224944444 100899.433333333 60643.3882352944 64978.7900000002 6553.43499999999 406668.672666666 11672.8900002872 13200.8724221622 8563.32051086426 19162.6011567957 4816.36051432292 9085.92407765108 [1458][M]+ [M+K]+ 672.19 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M712T321 0.0942537209721196 0.000536720041167916 0.00216450216450216 0.00244108995126158 0.00627572181209666 1 1 1 1.57590279531517 Sc:V_S 0.163299811852859 0.116715810286685 down 14529 M712T321 712.155251295517 712.152939868008 712.163116962898 321.1455 311.831 322.87 18 18 63037 12639.5634784698 23593.2709106445 10874.1409090909 10387.645 10708.362 10037.3932777778 21093.1958095238 16312.1052857144 23075.964 21513.84375 21639.4665 27585.4610000001 23250.1444285715 25851.3388235294 63418.7399999999 38989.8515624999 36156.1893333333 21483.9466666667 10300.6504109701 149658.492 7642.65522112165 9495.50304158529 3431.29318847656 13838.8977600098 1940.01132965088 7628.30405405406 [1458][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside C16373
M713T348 33.9350040624601 1.31825802496703e-05 0.00216450216450216 0.000181831093128281 0.00627572181209666 1 1 1 1.82179042250129 Sc:V_S 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 - -
M713T41 5.17986006886894 0.00103904348159354 0.00432900432900433 0.00394829806499524 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.35603629271081 Sc:V_S 0.13854144833961 0.0995939966332668 up 14538 M713T41 713.276302777445 713.271727028284 713.283442715926 41.0075 35.626 45.34 16 16 12422 2898.4405 2017.458 4766.86456934611 2882.20783143885 2737.57811063879 5213.85875028722 8269.31988235295 7951.17978947368 8493.76593572443 6934.59375 8005.17383333333 10940.998125 8477.38376470588 8107.26505555556 2588.29882659912 868.890823576185 7524.5707729564 1251.3950797187 1042.20096520817 2001.3125 13702.4005263158 15244.8039090909 6274.87533333334 35010.1833333333 20046.7733333333 12760.222375 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 124-1;Landomycin C12409;C18685
M713T455 5.47807670423683 0.00343484657816634 0.00432900432900433 0.00982327687168612 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.06434281844359 Sc:V_S 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 - -
M713T465 8.0619900547717 5.34499606622951e-05 0.00216450216450216 0.000472845137326263 0.00627572181209666 1 1 1 1.5367827576152 Sc:V_S 0.128377697575039 9.46360157217145e-09 up 14535 M713T465 713.146767332529 713.14240149308 713.151264981614 465.058 453.019 468.079 17 14 2820 1131.06348125751 2648.68638671875 2878.51942274306 1316.31167602539 1864.65565373347 1428.62080510457 8709.52499999999 8830.84800000001 8053.53416 7815.81275000001 6754.62666666667 7331.19255555555 8598.65121276597 5618.48012484037 1887.80478583442 1369.92392185756 1625.27887901893 1223.07110821759 303.307200000001 1042.35906756366 8053.06058823532 19113.3829285714 14197.722 10637.046952381 11421.8118095238 8235.93449999998 [M+K]+ 674.184 157 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M715T386 5.3223038702764 5.48482992362291e-05 0.00216450216450216 0.000481591825332596 0.00627572181209666 1 1 1 1.30509116083345 Sc:V_S 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
M715T41_2 0.316277917855207 3.48429196452545e-05 0.00216450216450216 0.000354673771661695 0.00627572181209666 1 1 1 1.11940204139093 Sc:V_S 0.230875086153341 0.164617625007115 down 14558 M715T41_2 715.406943242563 715.401667537156 715.413427111177 40.828 38.428 46.069 21 21 3076 3691.899625 3997.16790909091 4536.6075 2734.48125 5106.4 2472.44 4839.15090909091 3619.4472 4021.136 3034.056 2974.38666666666 2028.14143074883 3569.3875 3087.91272727273 5770.1012 4444.584 3345.26375 2304.82 4414.2208 3915.9 1955.61705882353 2778.11173466274 1762.74791172573 2193.91821212121 1834.6485786438 1437.52578353882 [M+Na]+ 692.416 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M715T477 52.7575885109406 9.54086427914399e-07 0.00216450216450216 3.21409574011163e-05 0.00627572181209666 1 1 1 1.98138576590645 Sc:V_S 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 7.10727283463235 8.10954110061051e-05 0.00216450216450216 0.000633617384459774 0.00627572181209666 1 1 1 1.36953653105033 Sc:V_S 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 5.40053688687806 0.00932917859265594 0.00865800865800866 0.0217538978012408 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.0203404691205 Sc:V_S 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 - -
M716T477_1 69.713697146068 9.43138269487351e-08 0.00216450216450216 7.95808365843067e-06 0.00627572181209666 1 1 1 2.11695501182553 Sc:V_S 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 62.7470795448378 4.58976248087624e-05 0.00216450216450216 0.000429557945227336 0.00627572181209666 1 1 1 2.12727383846948 Sc:V_S 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 - -
M716T509 8.25832427689729 4.37516506335401e-06 0.00216450216450216 8.67433653454521e-05 0.00627572181209666 1 1 1 1.31798357724461 Sc:V_S 0.48369027835121 4.75694637980365e-08 up 14560 M716T509 715.874381723308 715.866776348802 715.877445118372 509.168 504.091 512.856 13 13 2734 203.471951998197 50.0572509765625 0 0 0 0 2155.0788 8416.3225 8307.1829285715 6654.00830769233 5260.9276153846 5182.83235714285 2927.58409090909 2388.92740000002 495.061111450195 375.150931222098 400.53076171875 191.815128871373 134.36328125 255.979528808594 1680.74181818181 2843.41333333333 2755.1618181818 1528.8806513006 2321.50870588235 1902.69 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M717T333_2 7.68779595122692 0.000139076640658599 0.00216450216450216 0.000923277280758415 0.00627572181209666 1 1 1 1.42379730412979 Sc:V_S 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 - -
M717T409 4.42862903035887 0.000262160668883802 0.00216450216450216 0.00143827484090847 0.00627572181209666 1 1 1 1.18627766586587 Sc:V_S 0.213965644273448 0.107840148909118 up 14570 M717T409 717.181780909894 717.177884836768 717.186609138873 409.173 399.698 411.423 18 16 17976 9460.70967610677 65353.0762499998 8400.34447117856 5365.9410212766 3938.2431 6469.10400000001 17116.7913529412 18707.1811578947 13895.528 13040.9861952838 16989.936 14864.4715789474 20572.9466666667 23504.7652941177 3043.79741467928 1632.99232393153 4569.9675 5615.4072222222 1424.61436060855 3331.25399102105 32756.9419047619 30072.6045454546 17183.8167419434 26879.187826087 26035.9555087619 19588.3580875397 16 3 29 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M717T424 14.4053072448215 0.000200261473098343 0.00216450216450216 0.00119516453767372 0.00627572181209666 1 1 1 1.81590081113902 Sc:V_S 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 9.33592162159621 0.000796521115073357 0.00216450216450216 0.0032378075753426 0.00627572181209666 1 1 1 1.5311593355361 Sc:V_S 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 - -
M718T421 14.8345021321715 1.1296068057165e-07 0.00216450216450216 8.85385814320591e-06 0.00627572181209666 1 1 1 1.73705982206985 Sc:V_S 0.283542462317584 0.220227945299253 up 14577 M718T421 718.186029690979 718.181109926347 718.188721323122 421.466 401.108 433.568 26 19 6181 8655.63881507287 23265.4694117646 5282.29915208083 1974.32644183819 1139.00909090909 5770.36073333334 13391.17871875 8198.16139999998 7739.89099999998 13823.5860655738 10296.1496428571 11739.13572 17741.3897619048 14694.23725 1169.56426775897 848.365834111753 1427.3336 1842.66923076923 860.350028709129 2066.00350097656 43155.5773584905 46125.722627451 18805.2747826087 27035.1518181818 40214.473359375 24611.6347826088 5 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M719T261 7.03685978198288 0.000813021510537363 0.00216450216450216 0.00328590371240556 0.00627572181209666 1 1 1 1.2848906928988 Sc:V_S 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 97.1125253848379 0.000726677119646274 0.00216450216450216 0.00303392858511408 0.00627572181209666 1 1 1 2.02116855756154 Sc:V_S 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 - -
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M729T457 11.3062268211792 1.29764269309413e-05 0.00216450216450216 0.000179698293789255 0.00627572181209666 1 1 1 1.55655903880972 Sc:V_S 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 - -
M729T498 6.78996645167974 1.89993943676751e-06 0.00216450216450216 5.07663188849879e-05 0.00627572181209666 1 1 1 1.46062285435173 Sc:V_S 0.308657711705409 0.291353327848769 up 14646 M729T498 729.223136788228 729.219016078166 729.225603473381 498.0275 492.542 500.757 18 18 2243 2144.20000000001 1447.8765625 3038.59499999999 492.844800000001 709.562222222229 2137.35127272727 2272.65750000001 3414.64588888889 2313.63363308377 4429.81813953489 3296.73961764706 2598.18866666666 2250.37661538461 4461.14682365866 867.777153463925 599.802982105928 1031.35500000001 547.841994341682 376.759634399414 1090.88018417358 5529.77100000001 8281.78842105261 5346.05989473685 5575.54736842105 12144.1599705882 7884.72563157895 82 2 31 TRUE FALSE 0 0 1 0 - - - - - - 1 pelargonidin 3-O-β-D-(p-coumaroyl)-sambubioside CPD-18099 2 Parishin;Parishin C17465;C17466
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M72T314 0.224120877815449 5.19920502983194e-06 0.00216450216450216 9.73360725091308e-05 0.00627572181209666 1 1 1 1.29835689023612 Sc:V_S 0.160160961219294 9.78423410121259e-08 down 22 M72T314 72.0801231265576 72.0795223834447 72.0805391572332 314.241 296.406 317.325 27 26 32787 60009.8024615382 37267.41625 37503.8188000001 58844.8138461539 57179.4153846155 117391.732733333 46302.3639999997 53020.4999999997 58177.1483999997 63759.0599999999 67022.564 44218.8964285714 48256.8979444443 57089.8874666668 49911.15825 53363.8379999998 47296.7182727272 64157.3699999998 75926.9635714287 42366.7854736843 19918.5888000001 24571.032 23201.3338571428 19369.3333333333 26853.285 18824.5376470588 [M+Na]+ 49.0964 [M+H-2H2O]+ 107.1 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M72T35 0.0765177434707034 5.70077964542873e-05 0.00216450216450216 0.000493549825414621 0.00627572181209666 1 1 1 1.61324673636521 Sc:V_S 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 - -
M730T346 163.33344757398 3.0896014990351e-05 0.00216450216450216 0.000325575978027667 0.00627572181209666 1 1 1 2.35210806954008 Sc:V_S 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 7.8258678000016 0.000473653537963081 0.00216450216450216 0.00221950763086168 0.00627572181209666 1 1 1 1.27982114265539 Sc:V_S 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 - -
M731T346 59.9076151174384 9.87944263323779e-05 0.00216450216450216 0.000724595178034789 0.00627572181209666 1 1 1 2.10235359889272 Sc:V_S 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 14.3652190278532 1.09600389099455e-05 0.00216450216450216 0.000158886778624203 0.00627572181209666 1 1 1 1.57623218231494 Sc:V_S 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
M732T313 0.25530664912988 0.000650848528430189 0.00216450216450216 0.00279475023694439 0.00627572181209666 1 1 1 1.09052928916049 Sc:V_S 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 28.4300887591817 0.000113516692248174 0.00216450216450216 0.000798692849049538 0.00627572181209666 1 1 1 1.93725565833377 Sc:V_S 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 - -
M732T374 10.2382102865402 0.000324665761014673 0.00216450216450216 0.00169197847960408 0.00627572181209666 1 1 1 1.48870014766925 Sc:V_S 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 - -
M732T425 0.177196858857835 0.000704434042386586 0.00216450216450216 0.00297059936741 0.00627572181209666 1 1 1 1.34904367072257 Sc:V_S 0.298743921211043 0.258810935429056 down 14676 M732T425 732.419993742779 732.411867020143 732.424302068021 424.85 423.785 428.536 13 13 2050 690.145568847656 2772.9658203125 1899.964 7430.71874999999 2572.68233333332 2215.06512499999 2413.48118181817 2590.30680708452 1003.98845454546 2532.42034912109 3116.56153846153 2569.58325000001 2819.21490755948 1526.39999999999 2780.21326666667 3855.87538757324 1949.30142857143 3907.47542857144 6517.68046153842 4794.87999999999 1924.55477905273 247.240283203125 433.167767333984 1317.25554011418 472.278955078125 704.512523304332 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M734T476 18.6747119549156 2.27238641936754e-05 0.00216450216450216 0.000266100071040878 0.00627572181209666 1 1 1 1.67690721034969 Sc:V_S 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 375.120493043677 0.00247306134555252 0.00216450216450216 0.00762143702219162 0.00627572181209666 1 1 1 2.07029535315039 Sc:V_S 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 72.6497404723453 0.000128158154186226 0.00216450216450216 0.000873537905422244 0.00627572181209666 1 1 1 1.80091349050141 Sc:V_S 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 52.4114912973291 0.00301742654402862 0.00865800865800866 0.0089045893268435 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.79910661539546 Sc:V_S 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 8.44221535910128 7.31849974208068e-05 0.00216450216450216 0.000589253461005126 0.00627572181209666 1 1 1 1.47277594279408 Sc:V_S 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 3.74890068490524 0.00321932440907338 0.00865800865800866 0.00938497324013781 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.10297217947516 Sc:V_S 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 3.99620492425664 0.000636823167738127 0.00216450216450216 0.00275464679289815 0.00627572181209666 1 1 1 1.11160360655864 Sc:V_S 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 - -
M737T387 27.9613510299235 0.00412582370560831 0.00216450216450216 0.0113414330855359 0.00627572181209666 1 1 1 1.55295081446941 Sc:V_S 0.0955750394933524 0.0236558459266893 up 14703 M737T387 737.21679270582 737.212803854878 737.223985700522 386.91 382.96 404.628 17 17 51472 3427.32025505515 26458.483173913 12968.4019047619 2723.21820068359 5898.04125000002 7125.81504761904 57360.6448999999 59924.8828421052 66414.4744 65910.6069999998 62152.9305000002 66813.2825 70911.3415789473 71869.0986315788 2505.91586981879 1029.38042195638 3117.60769230768 3618.24389648438 627.184970092773 2785.89703369141 217597.347157895 176642.004 6947.04480339499 87471.0507 6851.30212402344 85379.5815 [1482][M+2]+ 73 1 23 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M737T41_2 4.52776146225731 1.54227568958336e-05 0.00216450216450216 0.00020259815958024 0.00627572181209666 1 1 1 1.05202132974173 Sc:V_S 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 59.7403213012163 9.75329187177014e-07 0.00216450216450216 3.23012542356061e-05 0.00627572181209666 1 1 1 2.08530829098618 Sc:V_S 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 - -
M739T386 6.23778108358232 0.00245381973048392 0.00865800865800866 0.00756610505410423 0.0193705438234458 0.944444444444444 0.735416666666667 1 1.16345385919515 Sc:V_S 0.10877518724305 0.0807858246883025 up 14711 M739T386 739.227248624697 739.221041972995 739.233245186384 386.45 382.96 401.085 14 14 7686 1782.86462402344 7038.8921904762 2408.66427933542 1085.57819999999 727.737821691176 948.084526909722 11708.0138181818 12633.3066363636 11284.7290378147 10877.4338518519 8578.31437500003 10526.1427857143 10437.9895833333 11991.0918947368 1266.66599999999 1940.1876 1266.61213235294 509.621973941201 777.670281661184 3217.65461730957 29952.1222222223 22394.1133333334 3656.16489219666 14181.0738139905 4032.33247375488 13071.36 [M+Na]+ 716.243 73 1 117 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M741T195 8.34385783489685 0.00100105272324303 0.00432900432900433 0.00383367324663465 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.53002761838903 Sc:V_S 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 7.16025074253284 5.54950326930207e-06 0.00216450216450216 0.000102265689556715 0.00627572181209666 1 1 1 1.28488532571475 Sc:V_S 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 - -
M741T480 21.6083976192741 3.514906468109e-05 0.00216450216450216 0.000357171610592546 0.00627572181209666 1 1 1 1.7210578177138 Sc:V_S 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 - -
M742T199 4.08062435372168 0.0071285837244196 0.0151515151515152 0.0175202584864423 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.31980847329421 Sc:V_S 0.491711317792407 2.16174640146675e-08 up 14730 M742T199 742.273192049319 742.265983891699 742.276852162696 199.115 179.035 212.021 22 18 3008 2680.938 1313.008 6371.96274074073 1389.49835641044 962.026078947369 3662.38202667236 19546.7304827586 7932.79431578947 8653.03957894738 9172.79999999999 7587.19499999999 10917.5140434783 23602.7957142857 9271.60321044922 4140.64588235294 940.753860473633 8762.80517647058 968.30748046875 647.053524017334 3135.27305263158 35244.9871052632 19374.3127441406 20888.8266666667 21736.6037777778 11374.7019130435 9815.02157894739 46 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M742T477 34.0802189690724 1.58007160374212e-05 0.00216450216450216 0.000206410020502179 0.00627572181209666 1 1 1 1.86433091081974 Sc:V_S 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 19.0150294908498 0.00122768247243542 0.00216450216450216 0.00446711462062721 0.00627572181209666 1 1 1 1.80767342575608 Sc:V_S 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 - -
M743T476 22.2243306749429 1.22406938990127e-05 0.00216450216450216 0.000172558558957664 0.00627572181209666 1 1 1 1.73928424659003 Sc:V_S 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 - -
M744T447_2 0.0556677326015741 0.00354246883794432 0.0151515151515152 0.0100533372765235 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.61923992234226 Sc:V_S 0.188361356069576 0.0637723421656407 down 14740 M744T447_2 744.361712447003 744.357754771218 744.364014242723 446.641 444.959 449.594 14 14 4110 3526.41778564453 1461.658 1153.54685804579 632.041015625 1777.70571428571 1232.2085 3448.03333333332 3114.85314285713 2842.51635335286 3913.84167262486 3391.32433333334 2691.7674117647 3065.9143846154 4482.1161111111 5103.83176470588 6165.96705882352 18224.325 3258.266 315.62841796875 5302.45134782608 801.583081054687 359.56099319458 385.175598144531 1204.01035308838 831.167602539062 423.357242838542 28 1 26 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fumonisin C19242
M744T477 27.9622275648499 0.000262036662297563 0.00216450216450216 0.00143826565762486 0.00627572181209666 1 1 1 1.89643255718502 Sc:V_S 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 0.307630409433515 0.00581541374336647 0.00216450216450216 0.0148925766457764 0.00627572181209666 1 1 1 1.07636293407523 Sc:V_S 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
M745T45 0.125636816772647 0.000442501908107355 0.00216450216450216 0.00211131772206378 0.00627572181209666 1 1 1 1.40600498414708 Sc:V_S 0.385708627322076 1.11944806640625e-07 down 14745 M745T45 745.41867672827 745.415216701755 745.425111343483 44.899 41.397 50.504 16 16 2392 1066.41909942627 1805.43427685329 496.936997413635 1071.65678596497 1919.60434468587 1716.31034901937 3791.87528571429 3405.26144444445 1462.56279794793 2983.3098 4219.181 1323.66472746197 4224.37894736842 4439.24152941177 7499.89675 16116.7941724138 2446.94138888889 2724.25183333333 9517.64 3459.64582857143 1231.77594308292 1854.4311 4939.65882086754 2152.55333333333 4541.3525 3673.29354545455 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 β-chaconine CPD-9215 2 Yamogenin;Ophiopogonin C08919;C17038
M745T497 6.00014769727348 9.67859670437394e-07 0.00216450216450216 3.23012542356061e-05 0.00627572181209666 1 1 1 1.42844209783818 Sc:V_S 0.122615028968231 0.119525898977261 up 14741 M745T497 745.199118707826 745.196087172753 745.20291982491 497.4165 492.542 500.106 26 26 29490 21900.795 14850.2174736842 36403.4684210527 5451.35885714289 7604.86606666667 16472.3438 35590.7069999999 25304.9356250001 25718.3816666667 25415.41875 25010.3288333334 29719.3383749999 30601.5593684211 28965.9911578948 5259.63117647059 7242.94617647058 10676.8388235294 6198.23529411765 4939.6165 10411.9693125 68580.2040000002 104300.518 49104.7659000001 42805.9274210527 67761.3081578945 58096.0692105264 [1486][M]+ [M+Na]+ 722.21 144 15 228 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M746T482 3.73039973510271 0.000785800031140183 0.00216450216450216 0.00320897914766069 0.00627572181209666 1 1 1 1.0747730423568 Sc:V_S 0.259971581366588 1.67089433816215e-08 up 14750 M746T482 746.259089614326 746.251888661048 746.261889745537 481.8315 475.876 484.175 22 22 2876 1644.45937499999 4552.53333333333 6194.59786666666 1723.74478912354 1606.78049999999 2150.4700378418 4242.26006060605 3753.70028571428 3002.8715 3361.00536842105 3433.11875 5379.44429166668 5927.2747142857 3336.47352941176 1368.92111111111 1187.56533333333 2411.51681250001 1687.25555555555 567.379597981771 1060.92822265625 8358.07058823529 11650.0160526316 2870.61 4469.36715789474 2338.47568421052 5559.25010526316 [1487][M+1]+ 131 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Dihydroergocristine C13168
M746T497 7.16909987652444 1.35928726272966e-06 0.00216450216450216 4.0664479256775e-05 0.00627572181209666 1 1 1 1.48265313642596 Sc:V_S 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 - -
M747T450 4.73435429717448 0.00293278925109355 0.00865800865800866 0.00869738967567903 0.0193705438234458 0.944444444444444 0.75 1 1.1992163374208 Sc:V_S 0.275334852466524 0.164926844622905 up 14755 M747T450 747.193742395768 747.189586336672 747.197475644753 450.358 441.555 458.297 21 20 5126 6744.34899276342 4635.209125 9813.99363327026 5556.97957066127 4912.33306884766 3780.04131428571 25415.5412 21644.6036382979 9369.61917647062 15913.466 12362.8276538461 19670.98246 19134.716923077 17828.6612903226 7862.54337734646 5236.605 7819.42508695653 5157.62610909598 1050.07875 4428.1818 35883.2765217392 8000.05500000001 39613.7660425532 18191.87 42583.4041551724 42410.8060793651 [1490][M]+ 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M747T493 8.68988819663117 7.81030557493732e-06 0.00216450216450216 0.000125445030935161 0.00627572181209666 1 1 1 1.53969985582093 Sc:V_S 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
M748T451 3.3572943534359 0.00126225223526981 0.00216450216450216 0.00455525276072384 0.00627572181209666 1 1 1 1.0834003725436 Sc:V_S 0.260566213300894 0.221566481202287 up 14762 M748T451 748.196714299476 748.191294529396 748.204697546849 451.154 441.236 457.564 15 15 2109 2292.02333740234 3207.10536663349 2601.21783229283 1443.79508336385 1846.41166992187 1023.825 3771.20639999999 5394.11767741934 5601.00807692308 8215.00736585367 5882.85 7657.88571428571 6289.20222727273 8304.43750732422 1209.21428571429 3818.78857142858 3409.63219862718 1068.6038269043 1154.43992614746 1413.49897705078 12845.5231578947 7496.21249999999 13100.4190909091 6258.46083333335 13539.6417142857 11584.0459594727 [1490][M+1]+ 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Acarbose C21156
M748T493 8.88121087883985 3.01585994766587e-05 0.00216450216450216 0.000321755584434733 0.00627572181209666 1 1 1 1.49871830196555 Sc:V_S 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 - -
M749T404 8.65935963221953 7.24150173048848e-06 0.00216450216450216 0.000119074595587906 0.00627572181209666 1 1 1 1.54910657753397 Sc:V_S 0.250033956998966 0.0427048981143275 up 14772 M749T404 749.224974636323 749.221837944665 749.231649112556 403.972 401.108 407.99 13 13 3759 2898.88486862183 1301.98370916193 2575.16842830882 1959.9384987571 2234.50446224213 1182.18286850873 8722.15379999999 9120.65681481482 10892.9795555556 15179.6434576271 9767.89683333333 8565.76000000002 14980.0484848485 10067.792631579 1838.06213378906 1500.35901666457 1830.19363490513 2345.65879013959 626.467468261719 1659.5051278779 28855.0603773585 19696.48 12625.4984375 38307.6429230769 11055.2820968628 20706.150948718 112 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M749T493 6.97675093031042 3.37155860196884e-05 0.00216450216450216 0.000347105205633518 0.00627572181209666 1 1 1 1.35330690517801 Sc:V_S 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 - -
M74T33 0.28676169266946 0.000516395961683964 0.00216450216450216 0.00237066275732853 0.00627572181209666 1 1 1 1.1661650137764 Sc:V_S 0.218218288348103 0.208054416807438 down 29 M74T33 74.0593847081372 74.0588860800943 74.0596735892214 33.0335 30.768 39.135 24 24 12800 62329.6133333333 64302.0856513182 50830.8255 64817.7272 67984.829 55953.3676923077 68094.0483157895 68153.8284878049 75037.2585365854 50890.2403846154 66079.0593617021 43228.3524347826 73652.3728372093 40682.8721538462 67997.9595306123 52800.01875 86886.778125 150169.652457831 45603.5395652174 65733.7088 35396.4 32292.83232 23922.548494339 32338.7787666667 28711.65875 22823.2534736842 2 4 12 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 Aminoacetone;Acetone;N,N-Dimethylformamide;3-Aminopropanal C01888;C01995;C03134;C05665
M74T361 0.18185453828088 4.60049235927543e-07 0.00216450216450216 2.1770045629519e-05 0.00627572181209666 1 1 1 1.29852122461823 Sc:V_S 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
M751T261 81.2964736497747 3.61288772572772e-07 0.00216450216450216 1.93957630097629e-05 0.00627572181209666 1 1 1 2.04690099563393 Sc:V_S 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 - -
M752T261 32.9417737891412 7.53757304916524e-05 0.00216450216450216 0.000602852015911808 0.00627572181209666 1 1 1 1.91772382152416 Sc:V_S 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 24.467161962774 6.31547796462414e-06 0.00216450216450216 0.000109713495344421 0.00627572181209666 1 1 1 1.87485175943535 Sc:V_S 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 21.6855450311396 9.87278740603016e-08 0.00216450216450216 8.0607195508817e-06 0.00627572181209666 1 1 1 1.80851111690059 Sc:V_S 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 - -
M755T297 3.35624329436877 0.00494032457492554 0.00432900432900433 0.0130608178493556 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.10608282163803 Sc:V_S 0.417867536433183 0.120691738195096 up 14801 M755T297 755.270350717321 755.262418808653 755.274181356253 296.6945 292.813 313.229 16 16 3127 12780.40104 7126.66804347825 8329.14388888891 3473.16823529412 4777.40965409712 3177.24839981743 9418.40523529412 5677.46982574463 7822.54626199474 6178.04501724243 6070.70826256793 5659.02785714287 3882.00611111112 1207.0954 5102.3115 3219.36259321733 9464.01334285714 2115.54 767.307142857141 3718.36571428572 7923.71048387095 7003.38778553838 11322.206 4929.67024369673 7586.30023956299 9147.81333333334 [M+Na]+ 732.281 53 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M755T321 3.48975339237495 0.000645227282355975 0.00216450216450216 0.00278274409705187 0.00627572181209666 1 1 1 1.0410621218239 Sc:V_S 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 - -
M757T199 10.8761496808412 0.000371314165942593 0.00432900432900433 0.00185452024171073 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.59045997642735 Sc:V_S 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 - -
M757T257 0.0602279165505922 0.0102796328180208 0.00216450216450216 0.0235131601247996 0.00627572181209666 1 1 1 1.29755120673108 Sc:V_S 0.163739999734645 0.127044975101155 down 14806 M757T257 757.196554276184 757.194378698407 757.201240228001 257.237 245.385 258.217 16 16 83025 8358.68378621882 6850.34795454545 6166.55103634565 4664.52007293701 5134.41417814556 5345.00025321342 40836.6841304348 41636.7032173914 57643.0551666667 50716.1352380952 51820.2395205479 50751.4846617647 65009.1459230769 51179.2094305556 137252.374090909 25073.62872 26435.980125 45799.76334 13763.7537391304 560548.7305625 14736.3628031413 8199.8159090909 7058.15182420684 18939.2719350962 6883.4083404541 11376.5036179563 63 7 574 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M757T313 0.0167422527228135 0.000244568227386145 0.00216450216450216 0.00136781446749611 0.00627572181209666 1 1 1 1.99368704962502 Sc:V_S 0.661887123666719 1.09195282499529e-08 down 14809 M757T313 757.196043334947 757.192021187724 757.202484497169 312.862 306.498 322.787 14 14 210460 89487.3514404297 47230.9393310547 59583.8054529826 51539.2408686619 62716.5568486428 32903.9840698242 38963.288 143265.898285714 355656.64719403 478342.059684932 491922.971047619 146375.025 134027.9496 449795.229238096 423325.12862069 161508.717870968 267094.508108108 109948.866623377 80013.1128241356 2471022.31596924 42586.2210531429 19408.662 20029.4506494141 15501.1728 22336.783976237 23834.988348269 [M+CH3COO+2H]+ 696.157 36 13 194 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M757T40 11.3892438436469 7.4163624137572e-06 0.00216450216450216 0.000121271450484761 0.00627572181209666 1 1 1 1.35012819846719 Sc:V_S 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 - -
M757T475 9.32140538968681 9.32708144351652e-05 0.00216450216450216 0.000695361423788356 0.00627572181209666 1 1 1 1.43199638805928 Sc:V_S 0.736220366042099 7.31053104882658e-08 up 14804 M757T475 756.948842873725 756.942399684476 756.953974175043 475.226 468.021 499.109 20 18 2858 874.223695642808 800.593182732077 312.800537109375 7202.54857142856 5432.49306249999 7275.41923076923 42725.0927321429 15719.3654285714 13447.6561578948 11076.1345 7655.02333333336 20099.3784615384 17025.4045384615 1452.32923076923 3401.248 628.60651550293 1206.92117647059 1235.64271714952 531.776112874349 2362.00254991319 5231.5372 5136.382125 5378.36999999998 4121.02787878788 3662.72736842104 2799.04170684814 [M+K]+ 717.989 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M758T312 0.0412753924279746 0.00154653268486535 0.00216450216450216 0.00531499116514525 0.00627572181209666 1 1 1 1.60423687602914 Sc:V_S 0.732921717993382 0.208906079322988 down 14812 M758T312 758.199265146494 758.191673035315 758.20134890265 312.1745 304.375 320.787 18 15 52017 44417.5642843807 25846.0018920898 36619.4268237698 27870.0603601792 30743.8612651825 19003.0254390941 28723.0260000001 24868.2033846153 43746.976 197109.53 198222.956203125 117360.718105263 60124.8282352943 190511.402238806 180685.702068966 29826.9228571429 50676.4637272728 22339.9904210526 42307.8859004974 651523.441428571 21613.0894165039 5496.68325 3977.61000000001 14711.7541503906 9543.24666640338 14175.4192576689 38 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 bisdemalonylsalvianin;shisonin;pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside CPD-7140;CPD-7714;CPD-7150 4 Cyanidin;Pelargonidin;Cyanidin;Pelargonidin C12096;C12640;C16350;C16371
M758T39 11.0915870304736 2.57953466584607e-05 0.00216450216450216 0.000289024324643249 0.00627572181209666 1 1 1 1.3873254766064 Sc:V_S 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 244.435872036426 1.39480816490169e-05 0.00216450216450216 0.000186398554373572 0.00627572181209666 1 1 1 2.56330588087576 Sc:V_S 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 - -
M759T503 0.315101285361709 0.0134777960059866 0.00432900432900433 0.0291444634251212 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.25359373254213 Sc:V_S 0.21539002087049 2.14080565071565e-08 down 14817 M759T503 759.045881499289 759.0425392121 759.04758322334 502.569 500.284 504.047 19 19 3332 5804.75563636362 2651.37364285715 4747.0914117647 4264.20176470588 3712.17036363637 5050.60799999997 3183.73015384615 4093.32985714285 4672.91813333333 3357.4857142857 3589.24799999999 3460.85164285715 2134.00076923077 3049.55164285714 7982.91014285718 5963.43200000003 9277.61613333329 6311.47142857141 5097.7833846154 10604.0491578948 8845.36112104143 4544.5687146868 735.396890640259 2533.23295454545 683.358632405599 1073.3763620477 [1498][M]+ 142 6 42 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M759T508 5.32949382870408 0.000130560533820839 0.00216450216450216 0.000884216702840784 0.00627572181209666 1 1 1 1.0622435532336 Sc:V_S 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 - -
M75T360 0.164145650779113 0.00037209983879853 0.00216450216450216 0.00185686664038808 0.00627572181209666 1 1 1 1.37157783631931 Sc:V_S 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 44.0684930903468 0.000564632973958285 0.00216450216450216 0.00252314324394814 0.00627572181209666 1 1 1 2.29844296905131 Sc:V_S 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 - -
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M763T479 23.8348172743023 1.29294708114773e-06 0.00216450216450216 3.90775805476962e-05 0.00627572181209666 1 1 1 1.82056576640485 Sc:V_S 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 31.5588352496427 1.1304814421113e-06 0.00216450216450216 3.5632896286602e-05 0.00627572181209666 1 1 1 1.96699396329081 Sc:V_S 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 9.14804924898197 2.92465967152985e-05 0.00216450216450216 0.000314594910870781 0.00627572181209666 1 1 1 1.35914051836984 Sc:V_S 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 11.1979401015115 5.79146363314962e-09 0.00216450216450216 1.6211961413081e-06 0.00627572181209666 1 1 1 1.70768136121222 Sc:V_S 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 - -
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M767T261 18.7290032624893 0.00142807496949131 0.00216450216450216 0.00499360187920768 0.00627572181209666 1 1 1 1.45506703856475 Sc:V_S 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 - -
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M769T373 0.206764106567696 0.000861915692287498 0.00432900432900433 0.00342580892299666 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.19509591237796 Sc:V_S 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 - -
M770T167 5.98128612664492 0.0016253176081672 0.00432900432900433 0.00551641429538735 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.26342873303511 Sc:V_S 0.296174449412349 0.168724561889257 up 14873 M770T167 770.269346250253 770.264370255325 770.27516225937 166.898 147.22 171.035 15 15 2050 3895.35302172209 1875.92546735491 7750.98590240479 1635.29899597168 1607.7837813528 4309.16641273498 9042.72358974359 9289.00602777777 13546.5547179487 7398.85714285714 9824.47921951219 14351.496 12465.4048947368 5756.07477777779 819.906147144459 0 4472.08615384615 520.063593155298 0 1365.2628 16400.6775 14060.2128333333 5617.78176470588 10426.4715882353 1637.97714285714 12070.1185913086 [1507][M+1]+ 27 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M775T41 0.136036820469322 0.0144734030427966 0.0411255411255411 0.0308547234041994 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.14280718842677 Sc:V_S 0.582893427398222 1.73943740276212e-07 down 14899 M775T41 775.407500817548 775.401917579962 775.413843108785 40.83 39.634 44.786 17 17 2134 1506.78 0 2235.70666666667 2014.087 2042.24444444445 2691.65 755.204400000001 1727.80014355977 817.17563193185 2339.336 2714.067 178.160747528076 1502.74 1681.4548441569 538.518415178571 2472.34636363636 2043.594 1351.38868026733 2052.864 2392.72285714286 766.111850738525 2953.87088888889 2237.00297546387 3964.41466666667 2228.82 2218.1016 [M+K]+ 736.443 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Nonactin C11186
M775T42 3.48502614329334 0.00911606227138278 0.0151515151515152 0.0213418081854754 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.04271358116795 Sc:V_S 0.12727434083368 0.124987141121966 up 14896 M775T42 775.289516326415 775.283251961866 775.294588715158 41.838 39.682 45.34 18 18 5961 2149.32857142857 1418.38355555555 2079.24375 1582.89631167325 2295.22909090909 3346.85 8765.97516666667 9073.20514285714 7246.746 7635.85948308309 6019.00402069092 8275.21592592593 6485.54083333333 7682.28784615385 1036.41429189046 570.912459373474 4498.63573076923 1047.21 0 3769.47830769231 19427.25575 14097.5809 9850.55163574219 3071.84233333333 4685.319 8472.18030894886 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M775T487 4.74850679622104 0.000269827920010617 0.00216450216450216 0.00147073104105926 0.00627572181209666 1 1 1 1.24131929300179 Sc:V_S 0.20311058150393 8.99807477227335e-09 up 14893 M775T487 775.189012243027 775.18580808654 775.193291740002 487.2965 481.628 489.465 26 26 32665 14342.7353846154 16575.82 26778.0651851852 5932.41299999998 7307.16385714286 10285.5885294118 56355.0119999999 36946.3065499999 34705.3386842104 35459.4129999999 34244.863 36656.1688888889 37633.5610999999 26971.062631579 18549.6131176471 11074.9452631579 11226.6808 10231.064 3070.9449 9619.47295454547 74019.6562105264 133097.918526315 28961.082 41885.5864999999 40677.338 54170.5162499998 [1512][M]+ [M+K]+ 736.225 132 20 115 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M775T504 0.124675311325766 2.57223910917759e-08 0.00216450216450216 4.20025211202791e-06 0.00627572181209666 1 1 1 1.56288182523631 Sc:V_S 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 - -
M776T487 5.05393125843456 0.000145753073716213 0.00216450216450216 0.000953517887237439 0.00627572181209666 1 1 1 1.26703589899127 Sc:V_S 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 - -
M777T41 3.97813744117434 0.0107700083119429 0.00216450216450216 0.0243914041521762 0.00627572181209666 1 1 1 1.29424302373147 Sc:V_S 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 - -
M777T483 8.10735698424659 0.0022450990723682 0.00432900432900433 0.00705199834192705 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.32520785786586 Sc:V_S 0.190668612833606 0.141266654132786 up 14907 M777T483 777.203273600964 777.201306439462 777.206306286479 482.813 475.176 495.915 41 26 106844 25261.2405882352 58087.8372631577 73205.5567894734 15282.6462352941 14293.7875 19208.2032352941 169775.5236 114998.008 111142.19775 109711.765736842 114385.376842105 94558.0957894735 109000.420421053 91074.074736842 17501.504 16402.6315789474 34753.3368421052 15321.5644444445 4344.68152631579 11016.1497647059 265577.692105263 408600.947473683 64493.5436111113 30479.1094736841 97211.0785263157 201231.035789474 [1515][M]+ [M+K]+ 738.241 131 9 286 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M778T482 9.2337368173389 0.000108970397353309 0.00216450216450216 0.00077411780162106 0.00627572181209666 1 1 1 1.5320946466249 Sc:V_S 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 - -
M779T40 37.2490064027201 5.09587088989749e-07 0.00216450216450216 2.27589595051301e-05 0.00627572181209666 1 1 1 1.80548174026518 Sc:V_S 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 8.86881200768085 6.74905774298142e-05 0.00216450216450216 0.000558416225259041 0.00627572181209666 1 1 1 1.51645557906323 Sc:V_S 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 - -
M77T105 0.141985315083671 0.0153685335141715 0.00216450216450216 0.0323639348963127 0.00627572181209666 1 1 1 1.31936034194597 Sc:V_S 0.142766108893317 7.13981656894828e-08 down 40 M77T105 77.0159470768308 77.0151766577186 77.0162976423053 104.5665 100.962 114.619 14 14 6841 41774.4764285714 10807.7221065423 65313.2789795918 19177.7413917748 29585.6801470588 8652.52862548828 42707.504 44891.4078684211 44751.9751148839 34958.385 30924.1275 38789.9220085144 37951.623255814 29493.622 44776.5536393558 58488.1591111112 21277.64703851 25350.1738631579 180879.169255102 18651.9042371114 18424.2615585327 15163.9619782392 16610.7769994491 1190.90707142857 14036.194732666 939.228000000001 147 11 331 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Allyl C19316
M77T43 0.0341139878757542 0.000162355021904481 0.00216450216450216 0.00103514533217515 0.00627572181209666 1 1 1 1.8647168398994 Sc:V_S 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
M780T40 29.8368423870276 2.96346164505412e-07 0.00216450216450216 1.6995813932147e-05 0.00627572181209666 1 1 1 1.73301521684916 Sc:V_S 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 - -
M780T481 7.30411585937786 0.000515462919804491 0.00216450216450216 0.00236822881912521 0.00627572181209666 1 1 1 1.35445137759208 Sc:V_S 0.205087978329078 0.0161169020246618 up 14924 M780T481 780.208597090478 780.202791929587 780.212151193451 481.421 475.176 484.037 17 17 3274 1825.69107055664 2398.00108333334 3312.80857142857 281.252635410854 1026.1123422476 972.36321082482 7408.95158823529 5403.18843749998 4561.55507692309 4187.53750000003 4417.41 5635.6889 5625.19111111111 3808.15372727273 467.999999999997 758.414428710938 1638.32103983561 738.824504307338 229.605228969029 1568.30686035156 10529.3714117647 16610.68125 1916.712875 5174.88972727272 4066.64714285714 8239.93666666669 162 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cyanidin-3-O-rutinoside-5-O-β-D-glucoside CPD-15002 1 Cyanidin C12646
M781T40 8.84953042579392 0.000129675032500345 0.00216450216450216 0.0008807564165838 0.00627572181209666 1 1 1 1.16966898892016 Sc:V_S 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 6.82015845117647 0.000165745302585943 0.00216450216450216 0.00104654539339577 0.00627572181209666 1 1 1 1.07763748484182 Sc:V_S 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 - -
M783T508 7.57107088881429 0.000375094187777569 0.00216450216450216 0.00186547477398514 0.00627572181209666 1 1 1 1.23257057641956 Sc:V_S 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 - -
M784T40 5.97986820479266 0.000101843286651704 0.00216450216450216 0.000740947723492629 0.00627572181209666 1 1 1 1.01417479166019 Sc:V_S 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 15.8932003315931 8.31124481939377e-06 0.00216450216450216 0.000130461021817907 0.00627572181209666 1 1 1 1.80231859173006 Sc:V_S 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
M787T193 5.11284867059791 0.000316743076375571 0.00216450216450216 0.00166396262240732 0.00627572181209666 1 1 1 1.27038586220902 Sc:V_S 0.408340578446665 0.151984312416307 up 14953 M787T193 787.255592014887 787.250291401927 787.258961531082 192.988 177.137 200.689 19 16 4329 23545.6626976744 3053.00829411764 16197.5386363636 6406.80712499999 2393.76529411765 13705.55235 3422.05 13064.7088623047 14246.85825 19643.78625 14431.829125 9819.47438095238 10103.4340687627 18200.9523333333 2890.66852941177 1342.12309455872 3880.80431332796 1198.91122558594 806.825311660767 4103.72479248047 10845.6353393555 25400.55 16547.2923431396 45634.8620357143 16818.47065 25125.7751515152 76 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Estradiol C19493
M787T466 4.90602491564005 7.88492332924143e-07 0.00216450216450216 2.90977857384465e-05 0.00627572181209666 1 1 1 1.32773597107057 Sc:V_S 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 - -
M788T467 4.27340862161148 8.36862030484544e-05 0.00216450216450216 0.000646451175585202 0.00627572181209666 1 1 1 1.27763728474104 Sc:V_S 0.292314162992172 0.287700892894001 up 14955 M788T467 788.212943424992 788.209957789177 788.217134951758 466.5965 442.856 470.177 32 26 15316 13062.4227391305 21072.6571428571 31177.6668571429 8127.72428571429 10149.9906923077 17480.382631579 49747.0243000001 30398.7236 28421.0292857142 25857.005952381 26233.5996000001 27700.6800000001 49987.4964897959 30191.3727272727 16930.4864516129 9552.93779999998 10887.615 10341.347 4799.31085714286 19033.6449 66998.3065714284 81616.3485714286 57371.2351578947 68713.7099130435 89218.5468292683 73914.6047619048 [1519][M+1]+ 64 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 kaempferol 3-O-(3"-O-p-coumaroyl, 6"-O-feruloyl)-glucoside;isorhamnetin 3-O-(3",6"-O-di-p-coumaroyl)-glucoside CPD-14983;CPD-14987 0 - -
M789T216 4.1564160341216 0.00602636397342998 0.00216450216450216 0.0153041506442072 0.00627572181209666 1 1 1 1.32620199526987 Sc:V_S 0.590769469204407 0.0475336327792145 up 14961 M789T216 789.292031489078 789.290659302576 789.295361590673 216.0015 193.483 222.26 18 18 2050 14187.8267857143 10717.8415384615 10104.7433333333 3091.62 3605.70991666667 6389.94391304348 25466.9852142857 10339.6485405405 8352.23485714285 6795.75424 6920.16 8180.3 8097.0495 7199.56956751206 2131.43834760112 662.134762468009 5065.99964795794 1309.50025 506.3943359375 7331.91515789474 29197.5762985075 15769.3789613785 9442.66335042318 12405.6880952381 12500.6168484848 11879.0164230809 154 1 23 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Phomopsin C19955
M789T41 10.3251757735472 1.24023610436748e-05 0.00216450216450216 0.00017416858819518 0.00627572181209666 1 1 1 1.47088250854383 Sc:V_S 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 10.9512657997382 1.61077236445224e-05 0.00216450216450216 0.00020948949877063 0.00627572181209666 1 1 1 1.68921600484022 Sc:V_S 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 - -
M790T215 6.62102376110844 0.00360597655671492 0.00432900432900433 0.010191217879158 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.4690320305939 Sc:V_S 0.468302297712191 0.182336558770477 up 14965 M790T215 790.29482400918 790.291363972377 790.298120244656 215.0305 194.824 225.91 16 16 1367 6478.20535714286 5731.27705 4315.25054347826 1661.47068908691 993.389251708984 2614.084 8280.1564047619 4185.14552 2127.78423529412 2724.04216897899 5027.03206666667 4917.07125 3943.83714285714 2105.05813072468 634.826986459585 177.463141759237 2277.89375 601.129846153846 58.8396875 766.482288067157 8503.145 2192.47785714285 3373.17694255284 4748.6596969697 2190.02526315789 5898.88742857143 69 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M790T460 9.05715854538231 2.47945525339263e-07 0.00216450216450216 1.53426081127038e-05 0.00627572181209666 1 1 1 1.55500656104388 Sc:V_S 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 - -
M791T460 5.20358777362999 0.00126777644996662 0.00216450216450216 0.0045643494219356 0.00627572181209666 1 1 1 1.35730554171812 Sc:V_S 0.232469315267261 0.191737845695453 up 14967 M791T460 791.230097943873 791.224868598999 791.23870027382 460.4905 447.9 467.899 20 17 6151 4037.1923828125 5733.87138519287 13665.9405517578 1117.88909090909 2961.4416721889 2962.02625154194 7039.01245098038 5130.74407958984 8654.96423076924 5433.14903125 5722.88000000001 9146.489 6645.97371428571 5393.88466666665 1407.00115384615 635.893713700144 4794.01481481481 5149.43999999999 1678.49269104004 2363.27012495561 17498.25 23197.385 8240.50421052635 20608.389 10632.44 19431.4366666667 [1521][M+2]+ 54 1 32 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 2 Delphinidin;Cyanidin C16351;C16372
M793T374 10.0011508162265 0.000490860147495369 0.00216450216450216 0.00227924279387956 0.00627572181209666 1 1 1 1.563123379542 Sc:V_S 0.314405034992145 1.53783798951835e-07 up 14979 M793T374 793.286762305784 793.281098954663 793.291176371221 373.8745 363.531 377.287 18 18 7177 7817.30604651164 7946.55771428571 11358.5634782609 4018.64520000001 5399.70599999999 4737.98963157894 7425.3431 5717.56228571428 4874.7334117647 8865.07105555556 11680.2852173913 6484.47368421055 6056.64692307694 9708.20114814813 982.019250233968 1503.44527587891 805.261363636364 493.590454101563 451.468908691406 1944.85764936967 14003.9241447368 4980.40254012398 36985.6305000001 6240.79275512695 26136.9205263159 28957.8162162162 3 1 17 TRUE TRUE 0 0 1 0 - - - - - - 2 UDP-3-O-(3-hydroxymyristoyl)-α-D-glucosamine;zaragozic acid C UDP-OHMYR-GLUCOSAMINE;CPD-4585 0 - -
M793T42 5.24843203645818 0.00057938166713779 0.00216450216450216 0.00257924659619046 0.00627572181209666 1 1 1 1.32676213228007 Sc:V_S 0.183042707020082 0.1816983849686 up 14980 M793T42 793.301877920161 793.294932390427 793.307115574968 42.461 40.215 46.069 16 16 5771 2595.489625 1671.97583333333 1478.34 1572.90666666667 2682.462 1950.72888888889 6690.16425 5464.69316666667 7994.58992307692 4526.91748148148 5439.33615771207 7085.53419230769 5776.845 5475.4543762207 781.716947408823 0 2064.56 453.7 519.155290083452 2351.38578831066 17285.8455 15671.6530526316 7941.96475982666 5726.33904914856 4716.44506721497 6517.63533782959 [M+Na]+ 770.312 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M794T407 8.71980494430401 5.5374520459344e-05 0.00216450216450216 0.000484403450178949 0.00627572181209666 1 1 1 1.39753820794699 Sc:V_S 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 - -
M795T337 6.16769307745791 0.00339638337844452 0.00216450216450216 0.00975530073808592 0.00627572181209666 1 1 1 1.3672488868691 Sc:V_S 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 3.85461793178895 0.019659416354024 0.00865800865800866 0.0396989482782164 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.0591469238181 Sc:V_S 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 - -
M796T313_2 0.139886133808296 0.0126805671425796 0.00216450216450216 0.0278300220077111 0.00627572181209666 1 1 1 1.07872284436435 Sc:V_S 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 - -
M798T313 0.0594920517512381 0.00454704884104011 0.00432900432900433 0.0122448057735202 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.54041172509963 Sc:V_S 0.498880348389154 0.0721423916711415 down 15000 M798T313 798.184817840127 798.177436115368 798.192237164006 313.229 311.433 315.235 13 13 26368 17130.3309756192 8950.12560889834 8968.05578947371 11799.2284117647 11498.1107142858 7999.95349999996 10078.4106818182 11160.2353945645 18705.2931518555 28467.5881034482 29625.083412864 19203.92916 14998.2391304348 39988.1324716981 66316.6490000001 12237.388 28151.7586666667 4159.44299999998 14418.1169230769 179772.856404622 8366.21195765904 6242.14512416295 3377.83365885417 7975.9932723999 3580.1347249349 5004.66598510742 [M+Na]+ 775.199 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Reduced C01080
M799T165 8.5510793157705 0.0129867784072605 0.00216450216450216 0.0283134717829436 0.00627572181209666 1 1 1 1.60709773672625 Sc:V_S 0.265108953825667 0.269610574389476 up 15008 M799T165 799.27551689312 799.269801266251 799.27890604064 165.451 154.501 173.442 19 18 3759 9793.18541666666 3288.47718151196 4704.60917647059 4032.693 2006.63036804199 4098.87335 24154.9811538462 12087.1086206897 18231.2454545455 11440.6854545455 11779.1885151515 18066.66071875 14272.8626 16410.1693888889 1504.49571533203 342.046508789062 4072.62505263158 27.4594964748476 0 3368.46628571429 28913.7495652174 16190.2094666667 14837.679 44490.1824 10116.258682251 21622.2096405029 27 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sanggenon C17871
M799T258 0.266763624597634 0.00047178515305885 0.00216450216450216 0.0022125161725221 0.00627572181209666 1 1 1 1.05503770299252 Sc:V_S 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 14.7253953911299 0.000431791075918296 0.00216450216450216 0.00207545694177081 0.00627572181209666 1 1 1 1.78058951763367 Sc:V_S 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 - -
M799T447 0.166217969482895 0.00024506091594429 0.00216450216450216 0.00136938269427615 0.00627572181209666 1 1 1 1.18431640554474 Sc:V_S 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 - -
M801T265 0.0224591701161457 0.0171528277561959 0.0411255411255411 0.035548351124554 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.43658217044862 Sc:V_S 0.437654345611263 0.154111960498308 down 15018 M801T265 801.222789649641 801.218324375523 801.224659840458 265.117 261.268 269.03 17 16 230041 18048.2727272727 814.188314686651 14807.8142857143 813.242297363281 1036.18546335321 1752.8378 56621.989 64052.9324000001 105191.797421052 49522.0575757576 50958.4248000001 90293.9570000001 70387.4410952381 15282.8088461539 171010.912023256 64053.2039999999 66875.3709130435 50012.2899473684 1251.46639869327 781418.015368422 3049.66902669271 1885.62238769531 3445.21591186523 2802.48808361235 460.914655412946 1359.10070800781 [1529][M]+ 19 13 657 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M801T357 0.146008809360716 0.0011506044295327 0.00216450216450216 0.00425397996164023 0.00627572181209666 1 1 1 1.26738933155153 Sc:V_S 0.532801685814436 0.086081458387622 down 15021 M801T357 801.489387160573 801.481671326909 801.491822380119 356.507 353.903 359.605 15 15 1285 227.605712890625 76.0792144775391 0 1135.07333333334 1090.32825 0 466.358000000001 813.986887613932 1272.46199999999 1658.844 867.139999999998 505.308544921875 1088.14875 2102.12625000001 1651.51333333334 761.491066666669 4238.78636363636 1194.16 3041.03840000001 3585.29999999998 1561.62099202474 479.5703125 713.829999999991 0 2146.00308333333 758.089192708333 [1526][M+1]+ 134 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M802T451 0.19674308471145 1.15275009876405e-05 0.00216450216450216 0.000165279059892305 0.00627572181209666 1 1 1 1.35333722444856 Sc:V_S 0.200893688753928 0.0621415777327609 down 15026 M802T451 802.320707292812 802.31461831536 802.324012820874 450.72 446.839 452.455 20 20 2269 3133.71094736842 5854.52541666666 5823.38266666664 3444.2690625 2731.42992857143 2989.46135714285 7273.45689473683 6712.895 6634.31260869565 7899.56545454543 6317.59377777779 4610.93178947369 4148.36481818182 5739.18260869564 4684.02187499998 4469.52227272728 6435.91384615387 3986.27863636364 1613.32823529412 3966.27568749999 1149.4830160702 1383.68631998698 1159.43068560432 1197.77074231599 1838.21794509888 1063.29236198874 [1530][M]+ [M+K]+ 763.357 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M803T265 0.0730446579423863 0.0105873101653558 0.0151515151515152 0.0240624406754471 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.29586358948519 Sc:V_S 0.281525318758423 0.139675925327126 down 15032 M803T265 803.227640047322 803.220753976188 803.230781491116 264.8855 263.414 267.198 14 14 25476 2405.96500000001 539.597865513393 2365.06600000001 922.689559936523 2419.79377297794 2227.60145187378 11256.193 11602.0442352941 15464.2325714285 8747.20427999998 10922.7826086957 14548.6882 14312.62415 5670.12812805176 26098.6747435897 8537.90653846154 13367.4557142857 11500.2983333334 1446.70271131727 100135.152 2475.90219598067 1324.93422665803 1109.70818413628 2238.23741912842 677.941624691612 1901.59676291726 [1529][M+2]+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M803T466 11.8088298182048 7.99867704771735e-08 0.00216450216450216 7.55909333589726e-06 0.00627572181209666 1 1 1 1.7754079907227 Sc:V_S 0.35549448483837 0.14646897461282 up 15031 M803T466 803.183542062628 803.181176944835 803.186355604218 466.1735 445.946 469.557 34 26 58170 33429.4322857143 45293.3714285713 62741.4860952381 18176.5875 18821.88 38003.4374210525 143801.8099 98913.6084000001 59201.2801111112 81055.5367959184 45897.9956666667 58325.1269473684 104225.6856 95835.0066666666 12021.0539487179 14328.0471428571 16959.0473684211 12759.1145555556 8019.69944444444 11280.6764705882 264341.673315789 370155.035294118 196135.88115 256424.212800001 351396.010933333 250446.585714286 [1531][M]+ [M+K]+ 764.22 64 13 159 TRUE FALSE 0 0 1 0 - - - - - - 1 FAD FAD 1 FAD C00016
M804T466 13.2095546480519 8.25012173887144e-08 0.00216450216450216 7.5889358472033e-06 0.00627572181209666 1 1 1 1.82669504901475 Sc:V_S 0.366737949085106 2.36664103260338e-08 up 15039 M804T466 804.186344645655 804.182565265837 804.190658449046 466.2085 446.566 469.557 32 25 21426 15332.3386857143 15634.571 22271.8352380952 6587.52325 10573.8253846154 13418.1768749999 55238.6699000001 22148.15855 22663.19772 28735.140625 28297.8168 22537.2138823529 34555.0765263157 21235.1176666666 5201.91030434784 4512.98 6785.34760485197 5047.0130526316 2502.52031250001 4600.35807142857 88138.1624999999 116717.3735 64507.8505499999 86829.3560952383 123067.270508474 81480.1739999998 [1531][M+1]+ 64 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M805T345 149.58402019633 1.52239810089981e-07 0.00216450216450216 1.11172884920988e-05 0.00627572181209666 1 1 1 2.25424091117994 Sc:V_S 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 - -
M805T399 2.87397164991424 0.0026547365999905 0.00216450216450216 0.00805256403665849 0.00627572181209666 1 1 1 1.02141978449651 Sc:V_S 0.300253253831 0.0585637991103432 up 15042 M805T399 805.043093194172 805.040991572579 805.051532222523 398.6835 395.947 400.155 24 24 9569 9579.12399999999 4999.65250000003 5900.16909090907 10168.8711666667 10176.2445454545 10566.57025 7935.79125000001 6166.63319999998 5896.78545454545 8284.71663636364 7440.53990909089 11606.718 13170.75 10096.3757142857 6794.7 5634.29300000003 2334.08430175781 4570.84920000003 7021.0305 4357.36999999998 12991.4463636363 28427.6133333334 10825.1446153847 27206.2787499999 10914.1157867432 25973.3833333333 [M+K]+ 766.081 [M+Na]+ 782.061 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M805T414 39.0122922279595 0.00249642955881451 0.00216450216450216 0.00766932906270765 0.00627572181209666 1 1 1 1.60389796490721 Sc:V_S 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 - -
M805T453 3.98876855674464 0.00031966589483819 0.00216450216450216 0.00167248255369655 0.00627572181209666 1 1 1 1.15648636986682 Sc:V_S 0.254473783032592 0.22072331950595 up 15044 M805T453 805.246692867835 805.241009804121 805.248921885764 453.01 446.53 455.151 26 26 5126 3785.60533333335 6746.86005882353 11495.8631777778 4048.34763157895 3311.11975 4353.2466 16105.4791111111 10512.9271111111 11358.313 7673.69444444444 10118.68 11160.9215 16135.4855882353 15064.9356 3049.20357142858 1874.80894736842 5067.15733333334 4514.23058823531 1999.4492 2300.431875 35031.9727241379 24442.5933333335 8367.33153846152 14745.2886046512 14119.1901666667 25366.8616666667 [1532][M+2]+ 29 9 105 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M805T460 21.6602334698644 1.53699663471184e-09 0.00216450216450216 7.97732454631456e-07 0.00627572181209666 1 1 1 1.94251743193695 Sc:V_S 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 20.4715797748411 5.06847452947472e-09 0.00216450216450216 1.52795012930857e-06 0.00627572181209666 1 1 1 1.95363383732421 Sc:V_S 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 - -
M807T399 3.04041098514929 0.00020409888021148 0.00216450216450216 0.00120764495956032 0.00627572181209666 1 1 1 1.14381793705296 Sc:V_S 0.185188942822154 3.84606887287935e-08 up 15051 M807T399 807.036263204727 807.028317739202 807.040080191237 398.655 395.503 401.578 25 25 10936 13124.2666666667 6739.16000000004 7249.4672 15213.9333333333 12223.9238461538 11602.0185714286 12864.0913636364 9756.86636363634 10991.884 13183.3273333334 11609.151 14204.56 17275.5916666667 11422.9500000001 10348.5822222221 4811.09049072266 3839.07857142856 9774.90927272728 7360.31133333335 5669.36363636364 20138.2309090908 30807.4159999999 25903.2245454545 26124.4386666666 23844.9436874999 26787.0166666666 [1536][M]+ [M+2K-H]+ 730.111 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M807T411 20.836173335006 0.00030812641817106 0.00216450216450216 0.0016292973317755 0.00627572181209666 1 1 1 1.76013363101917 Sc:V_S 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 - -
M807T460 5.57227952520715 3.4138374529642e-06 0.00216450216450216 7.47420613305402e-05 0.00627572181209666 1 1 1 1.41732260828164 Sc:V_S 0.223320957749497 0.115616359261736 up 15052 M807T460 807.204179990812 807.200082458823 807.213501647987 460.418 447.924 468.915 21 16 7443 4437.16884447181 10346.6608695652 15067.741 3437.95499999999 4359.34905209749 4159.86018181817 15176.544173913 9337.13947826085 9944.36763157895 8583.19777777781 8675.316 8067.7422222222 8506.30570588233 11201.9144897461 3933.88593590778 2341.56048167836 2249.49947368421 2591.04200000001 1538.15051269531 2155.72687499999 25068.3044265747 32831.395875 16537.0744949341 29876.5149047619 19702.2473144531 15311.2761 [1534][M+2]+ 54 2 18 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 1 6''-Feruloylspinosin C17836
M807T488 3.34367958691831 0.000107495715782143 0.00216450216450216 0.00076781721169542 0.00627572181209666 1 1 1 1.08067978407239 Sc:V_S 0.202474455227945 0.0260035973045951 up 15053 M807T488 807.215355030392 807.211269119776 807.218630091964 488.045 481.679 504.44 31 23 3633 6236.85483870967 11073.0411818182 14269.1971290322 3269.77343261719 3464.95830434782 4091.072265625 20915.8808275861 15385.0129777778 13725.0802222223 12458.7440833333 11878.4617241379 12333.5580952381 14316.9854545455 10954.550625 4046.98789473684 4315.1888 4454.47270588237 3741.96459090909 1476.31809941045 4119.64583333332 27164.27484 23060.3746153846 9609.94125000001 12769.7165918367 12635.747368421 16741.06215 183 3 40 TRUE FALSE 0 0 1 0 - - - - - - 1 delphinidin 3-O-glucosyl-5-O-caffeoylglucoside CPD-7960 2 6''-Feruloylspinosin;Delphinidin C17836;C16313
M808T459 6.96908144498476 6.84310744385109e-07 0.00216450216450216 2.64793544974351e-05 0.00627572181209666 1 1 1 1.50378144565267 Sc:V_S 0.26558570725977 0.215403041395776 up 15056 M808T459 808.202652778778 808.198978109734 808.205932230383 459.4095 440.706 468.635 22 15 3721 828.469125366211 1143.68101232192 3803.14057413737 1287.39999999999 784.55855520148 1378.04037475586 3151.63058823531 3084.04023529411 4030.82604878049 2066.94666666667 2015.92000000002 3053.34761111111 3033.38084210526 4207.31561538462 681.635474310981 471.578704833984 897.438246783088 388.841203477648 512.685418379934 668.554077148438 9235.20000000001 8533.45944444447 4070.39999999998 9832.63261538463 5212.77466666664 7383.203125 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M809T42 5.68816640391314 0.00018884284190055 0.00216450216450216 0.00114799653165707 0.00627572181209666 1 1 1 1.31410927459792 Sc:V_S 0.327182864442434 0.0898692299441569 up 15059 M809T42 809.274240502921 809.271344191986 809.28383887754 42.253 40.215 46.185 14 14 2565 2222.57016563416 541.1229964665 1260.17053842545 858.927404880524 1137.29571428571 1608.9 2347.095125 4034.76171428572 4365.99528571428 4472.84113043478 3466.78333333333 2661.72 2833.37131818182 5870.9975 296.437893917686 0 588.067694664001 442.709945678711 0 751.955736637115 5205.92192592593 15583.3127692308 6253.5897 5027.22 4132.9905573527 7285.99 [M+K]+ 770.312 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M809T437 6.37888947531617 0.00736442009366662 0.00216450216450216 0.0179795762395715 0.00627572181209666 1 1 1 1.27115546097581 Sc:V_S 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 - -
M811T251 0.00991858829322567 0.000789417775887435 0.00216450216450216 0.00321704845445704 0.00627572181209666 1 1 1 2.01802935940866 Sc:V_S 0.0692945307041876 0.0513909731213805 down 15065 M811T251 811.204573861392 811.202688545259 811.206446182077 250.736 247.104 252.537 14 14 74442 8966.5202331543 1767.13634033203 6889.37999999999 1457.93809661865 1971.85958701686 2069.34051683214 92406.6052000002 85547.7092380952 98617.5091 88181.1374999998 91781.4686842104 88234.0927500001 89920.3695833333 75521.1198421051 205305.66 169181.22075 166004.317727272 108626.089565217 3369.92764705882 329370.774154663 1234.53099975586 2731.34581555818 2051.09734090169 3796.16137864855 1354.36246559837 1175.70592706854 [M+Na]+ 788.215 68 12 245 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M811T265 0.00947132289718147 0.00125206565558904 0.00216450216450216 0.00452800243394658 0.00627572181209666 1 1 1 1.969437761872 Sc:V_S 0.393046712252147 0.142085851195885 down 15064 M811T265 811.204704091283 811.201978920151 811.20751744076 264.527 262.754 265.225 15 15 121483 12099.14064 636.383191560444 13829.6133333333 2272.23623657227 1399.95337991153 1255.25870323181 47437.6088421052 71521.8805625003 101389.8726 45782.5155789473 54569.9349473686 73491.6184210524 62699.3814444447 22073.8475789474 153570.953210526 132953.1129 217913.590631579 91264.4696500002 3502.66837565104 794840.413121212 1543.5612343236 555.819882479581 1936.58312345806 2550.22264661287 1238.8790443822 950.081554594494 [1538][M]+ [M+Na]+ 788.217 19 3 328 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M811T390 0.0284795301370902 0.00018879501914609 0.00216450216450216 0.00114799653165707 0.00627572181209666 1 1 1 1.86298544606054 Sc:V_S 0.288648072956943 0.284960335917437 down 15066 M811T390 811.20429825357 811.198649913877 811.207522240248 389.54 375.895 391.647 17 13 15431 622.784368896484 851.42012162642 3140.76314909562 365.523085160689 488.092726934524 713.056091308594 7091.40837288135 4369.43226484819 4328.60674999999 6046.36527659574 6612.18957142858 7529.86708888888 3135.11822222222 7318.28571428571 26711.8421052632 40903.0289999999 50142.3895789474 19396.1325 2747.91000000002 47741.0168181817 1160.1930975663 1575.28085809005 1104.4571182251 1809.97702291737 1130.51856050037 578.277186802455 [M+Na]+ 788.215 95 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M812T265 0.0146567019380785 0.00120035296641598 0.00216450216450216 0.00439232798822056 0.00627572181209666 1 1 1 1.91351190329349 Sc:V_S 0.357024535372051 0.0936283064748216 down 15069 M812T265 812.207410510224 812.205650375915 812.210851669707 264.52 263.414 265.225 13 13 47385 3311.52777777778 498.381370544434 5587.97894736842 1123.69200000001 1269.63718414307 1207.03342437744 22274.4951578947 31556.0619375001 41680.7104999999 21899.5700000001 25654.3670526317 38058.5700000001 26272.2383027918 11019.0452728271 69917.5048947367 59840.0074999999 87564.484526316 39114.7708000001 1808.62645636664 196337.6631 825.556666056315 601.291688464937 603.384796142578 1056.43928697374 448.509368896484 795.971794821999 [1538][M+1]+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M813T265 0.094096888189892 0.00567271856430997 0.0151515151515152 0.0146034929188948 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.34886463241475 Sc:V_S 0.397005672090897 0.06386377440083 down 15073 M813T265 813.209313529561 813.202447104726 813.213087091211 264.562 259.44 265.414 14 14 15782 2535.30583572388 340.570999145508 1849.59777832031 998.622646331787 1644.62670694987 1568.30944010417 5668.11927272728 11803.2047333334 14968.206 7347.16888888891 8681.28625000004 14314.4611764706 9894.11460000002 4570.10000610352 23110.266 19186.8002105263 29120.5675 11736.1277647059 1095.52491760254 65322.1132941175 867.452378216912 742.255481920744 690.987599999999 4316.17258588006 1292.55584716797 1466.07857142858 [1538][M+2]+ 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 7,8-Dihydromethanopterin C05927
M813T320 0.104353443228114 0.00160107057251847 0.00216450216450216 0.00545458902379009 0.00627572181209666 1 1 1 1.39850472709502 Sc:V_S 0.445440176651617 0.0400875690546145 down 15072 M813T320 813.161899909153 813.158536748486 813.16769640431 319.559 306.71 322.434 19 13 23188 4754.77178192139 5297.23039999999 7318.9986114502 1743.85494268508 2553.15317993164 2467.27431640625 14935.50525 12684.6599179222 21406.7517391305 45235.6041538462 28127.681368421 16920.6611240932 28627.9788888889 21278.478 40214.2044999999 18380.563948718 14182.28736 13433.8622131348 6506.63159999997 98399.1199999999 5481.11194999999 8420.28987426758 2961.21182977586 10333.7878601074 1369.27637300037 3121.80815633138 25 7 49 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M813T401 0.0143407846607824 0.00119559388701796 0.00216450216450216 0.00438309863725295 0.00627572181209666 1 1 1 1.8065785221275 Sc:V_S 0.157155823380493 0.0940188292414427 down 15071 M813T401 813.161970690195 813.159709589944 813.167065988318 401.313 394.315 404.04 17 16 31849 4625.72100000001 4049.3892 3020.59333333334 1826.01995262733 780.571179199219 772.184724074144 35750.2393043478 33970.3338 40277.4345925926 36825.7163200001 37783.5606956521 40784.4347142857 47656.5576296296 27109.6177734375 383937.166016 67986.9716666667 135277.87325 38337.4189444444 16319.608516129 912862.131926471 4869.46912592108 3478.25739080256 6232.85207466457 5426.47066497803 2165.25052978516 3188.5191599528 [1540][M]+ 98 6 100 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M814T314 0.211150994896638 0.00518562781648624 0.00865800865800866 0.0135664054825164 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.19050581113488 Sc:V_S 0.217203180109487 0.21710620865858 down 15079 M814T314 814.162669503385 814.153164311221 814.166860029307 313.736 309.905 322.729 16 13 6493 12790.1399999999 9175.34415000002 8510.37499999998 10686.7447350543 17446.8869280134 11142.9978947368 14110.68603125 12191.2199707031 9724.92305882354 19400.8654254416 16501.9083418413 15179.4391538462 12341.103694569 16236.3842857143 23000.9587826087 11246.5352571428 8129.68749999999 8116.73376464844 19202.5525890532 59151.7254545454 13642.9281158447 6924.98757795854 3690.69232593883 7914.94641985212 1623.6 6507.85700017756 [M+K]+ 775.199 [M+Na]+ 791.176 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Reduced C01080
M814T401 0.0172179566921544 0.000499567779357455 0.00216450216450216 0.00231179541001216 0.00627572181209666 1 1 1 1.80078982896197 Sc:V_S 0.228204946346074 0.209289472154308 down 15078 M814T401 814.164371789262 814.159183535462 814.166616563558 401.1 395.595 414.17 14 14 13328 2485.39496060075 844.526249999999 1330.01381658739 821.120910644531 536.816898740571 183.006178332913 27777.66825 25266.93 15250.6116 18474.9632307692 19112.2745806452 17278.12536 23570.5971428571 13816.9928571428 166247.474761905 32140.16 21375.5184444444 27386.8832 5838.76147556305 189961.765233334 2429.09696608323 746.446648230919 2025.48859546803 1800.51135921478 1347.29656771956 1140.42864009312 [1540][M+1]+ 98 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Reduced C01080
M815T333_2 6.48398923650531 6.62834574151168e-05 0.00216450216450216 0.000553083469715776 0.00627572181209666 1 1 1 1.27462799974018 Sc:V_S 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 - -
M817T459 3.45647177758485 0.000378086167625928 0.00216450216450216 0.00187480348915143 0.00627572181209666 1 1 1 1.05974804877033 Sc:V_S 0.211609757603674 0.0454544200975795 up 15091 M817T459 817.198999081901 817.196671251452 817.201554309546 458.6295 452.656 460.979 26 26 70790 37091.9008695653 60714.7418181819 75432.5903571427 18069.2425714286 24729.3662 37830.7269565218 78385.7287499998 70737.8195500001 78726.0730952382 95897.2710447761 92351.3600000001 79669.9185714284 69617.2148571429 119441.1 35601.2678636364 28698.4319999999 30577.8081818181 27606.12 11229.6473142857 24067.3900909091 176114.557042553 276069.6415 107973.414285714 119677.782777778 114850.617 127246.5386 [1542][M]+ [M+K]+ 778.236 80 11 210 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M817T478 2.87495351724402 0.0115492533208171 0.0151515151515152 0.0257753552188395 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.01525145822284 Sc:V_S 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 - -
M818T459 3.36312249689754 0.000412999557466888 0.00216450216450216 0.00200397680443178 0.00627572181209666 1 1 1 1.12350018676886 Sc:V_S 0.15617223901751 3.78121780482553e-09 up 15096 M818T459 818.202177316884 818.199154625997 818.205180770757 458.651 452.656 461.056 26 26 23277 14160.78125 21583.9995000001 26076.5555357143 7916.91818181819 9791.02729629627 12982.1563636363 30729.5087272727 26423.408 27345.1476363637 29849.3815789474 30701.44 28686.6729999999 27988.605 39843.7327894738 13377.7716 10719.532 12588.3672727273 9913.855 3000.24582352941 9762.91367857142 57031.4280000001 87702.2709999999 38616.864 43704.7090000001 45027.15 57426.4065614035 [1542][M+1]+ 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M819T453 8.7734155689224 5.82774789284186e-06 0.00216450216450216 0.000104896088330312 0.00627572181209666 1 1 1 1.58703386495703 Sc:V_S 0.136837548817092 0.0495548494350768 up 15102 M819T453 819.214500911612 819.211436339738 819.218875114594 453.0135 433.306 476.312 34 26 114040 31520.4497368422 58918.3559999999 78247.2199999999 38233.8900000001 33015.2610000001 38327.4735789474 154693.4265 120932.82 114292.83645 97357.8350499998 109687.340578947 110193.22 128290.4448 131711.477 26928.816923077 20735.65 26603.5455 22870.0515789474 9868.49999999999 13358.4143 334532.138461539 559540.392380952 145521.465157894 176855.240545454 197761.424 252476.635 [1543][M]+ [M+K]+ 780.251 29 21 185 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M81T373 3.9429388952373 0.0015235195734667 0.00216450216450216 0.00525587430318309 0.00627572181209666 1 1 1 1.14979311010636 Sc:V_S 0.130358439657961 0.111151135851159 up 49 M81T373 81.03260505254 81.0309240334408 81.0332486374912 373.403 366.303 375.834 15 15 4443 5957.2890625 6153.1664011102 7358.30577256945 4657.48800177323 2717.13228861491 6105.17589416504 12244.7917222222 17805.46335 13868.4610526315 13648.3726315789 16321.5304347826 16865.5695652174 16852.8315789474 15815.1300000001 1102.72500000001 2198.41773768834 5508.45231869346 4339.80373181795 3611.83649749756 4916.53200954861 10871.2330434783 13062.6992571429 24460.4960869565 18313.724 28327.9248 24061.7988846153 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M820T453 8.20106407291139 7.53314216906681e-06 0.00216450216450216 0.000122330321107346 0.00627572181209666 1 1 1 1.55474132204041 Sc:V_S 0.147693651934338 0.00381892864137178 up 15105 M820T453 820.21734136616 820.214115535831 820.220480233757 453.1125 447.157 455.151 26 26 39272 11467.2547428571 22465.38 30079.3466666666 14252.9774210526 10749.2572 14895.85152 52642.2239999998 46081.2819999999 37016.80515 34158.948 33418.8940526315 40583.3400000001 43593.223631579 45011.0211764706 8722.42105263158 8710.28833333336 9954.375 10008.57276 3914.16631578947 5123.25862962962 105715.838421052 196687.94047619 48506.5193684209 64716.9623809523 69867.7855999999 82214.7199999999 [1543][M+1]+ 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M821T453 9.5464896712584 1.85624935335727e-06 0.00216450216450216 5.00548707509666e-05 0.00627572181209666 1 1 1 1.63461451290884 Sc:V_S 0.0857397395940866 0.0588191350326397 up 15108 M821T453 821.216303538481 821.213869172716 821.219583087752 453.019 439.249 455.151 27 26 19113 5156.24062500001 11360.1271428572 13497.925 7339.02400000002 6731.36859999998 7453.6336111111 24695.1153 23033.9019999999 20589.7637142857 17506.2315 21224.8647058823 20959.6073684211 22136.1563500001 21134.7669999999 3876.60210526315 3781.82000000002 3936.93941176472 4479.41647058825 2330.0105 2354.51176470589 57259.93 93177.5222727271 26874.6388235294 33570.1672727272 34472.466882353 44699.555 [1543][M+2]+ 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Rindoside C17919
M822T453 7.95313272947635 9.96861797018454e-06 0.00216450216450216 0.000148543778802864 0.00627572181209666 1 1 1 1.55856755841186 Sc:V_S 0.150908528555921 0.064151193939841 up 15111 M822T453 822.217915230334 822.211671452172 822.220525872618 452.826 446.566 454.884 21 21 6926 2010.95367441861 4769.83384874132 4259.86225806452 2504.47958553539 2837.27605263158 2332.28571428571 9926.09999999997 7415.01147058826 7574.11405882354 7408.63124999998 6046.36114285714 6526.86428571429 6721.24230769227 6265.42333333332 2310.678 1500.1780018526 1226.365 1180.55658823529 672.308629653033 1236.41919304343 17247.2618181818 31241.3509090909 7779.95666666668 9451.56916666663 10455.34 15080.712631579 [1543][M+3]+ 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M827T250 0.0168342122133125 0.00531578884505452 0.0411255411255411 0.0138269312945367 0.0710421667665276 0.861111111111111 0.5 1 1.68760334984427 Sc:V_S 0.477526903468918 5.01920094217207e-08 down 15125 M827T250 827.178300301531 827.169152134964 827.179758756733 250.1365 247.784 252.207 14 14 23306 2652.40416666666 550.558380126953 4210.82956521739 713.083198184059 2068.02509508635 1090.61769104004 5291.13666666667 42746.3611818182 62001.7982608696 56522.7115631104 67604.6051999999 49118.7171000001 36007.7603999999 83119.6461578946 76511.1500000001 71629.73355 42745.9 62555.4006499999 535.889090909091 108670.5725 1881.42869059245 1344.40119371916 1583.53975277855 3366.77531192177 1033.41015070135 2444.75450134277 [1546][M]+ [M+K]+ 788.215 68 6 93 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M827T265 0.0162247915105692 0.000331831131461106 0.00216450216450216 0.00171562823772569 0.00627572181209666 1 1 1 1.87162929503911 Sc:V_S 0.478277555371182 0.0669993438825477 down 15127 M827T265 827.178555036145 827.173116535946 827.179670948336 264.527 263.414 265.225 13 13 32236 4112.10123529411 477.870162160773 5825.508 913.867095947266 734.169099695542 1786.05381202698 10972.1461818182 37207.393888889 70210.4231111111 33896.4305323551 45141.2200000001 44961.8289473683 24380.0665842692 28371.7101666667 62142.9326842104 69967.4424736842 55808.2154736841 55586.2813500001 2169.48621729801 157406.521428572 1240.25893361945 419.492853579314 2273.73524555407 977.11233359889 571.790328176398 1459.71897055886 [1548][M]+ [M+K]+ 788.217 19 5 119 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M827T320 0.127724657557281 0.000299900062862317 0.00216450216450216 0.00159430459320406 0.00627572181209666 1 1 1 1.58151745057545 Sc:V_S 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 17.1495778245462 0.00372497961210956 0.00216450216450216 0.0104521683292535 0.00627572181209666 1 1 1 2.01007248792435 Sc:V_S 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 - -
M827T377 0.00640971740515121 0.000146544742113772 0.00216450216450216 0.000956649935053648 0.00627572181209666 1 1 1 2.23034904385831 Sc:V_S 0.35914680940611 0.0779716486012512 down 15128 M827T377 827.178584670201 827.174750921269 827.180630719861 377.287 376.146 379.296 13 13 42737 875.368515014648 636.298617553711 1356.20222222222 225.348419189453 0 416.978722823294 13583.4808421052 15594.2666666667 17595.864952381 16193.104 14470.5072564019 18386.751 23950.9913041857 32997.3752857142 93223.9595000001 41492.3750526316 72981.5635499999 84511.5299999999 3794.26153846154 196084.785 1157.22997328814 437.620269775391 1318.28195993524 622.809365844727 1063.53619706003 1264.18376721834 3 7 152 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M828T251 0.0191238753037092 0.000808917521866507 0.00216450216450216 0.00327269212132984 0.00627572181209666 1 1 1 1.73479087094158 Sc:V_S 0.524592961906236 4.60170028863299e-08 down 15134 M828T251 828.181855667417 828.179620716277 828.185200607451 250.9835 249.008 251.988 14 14 11424 1295.59041666667 124.860016672235 1959.33510710064 470.277055528429 498.188038545496 224.4449250963 835.695800000001 18274.0511999999 27436.897909091 25575.4069090909 28964.3064 22758.22248 14175.7990952381 38922.8735 33978.215 33741.512 18602.4914285714 28361.78065 724.653711655561 51447.0108181819 936.483726099918 930.435871797449 297.546001233553 1922.73464068244 518.533609008789 1158.08117385138 [1546][M+1]+ 68 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M828T265 0.0488524984290341 0.011621285819866 0.0411255411255411 0.0259066092878582 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.61021672273527 Sc:V_S 0.414224390554006 0.031800792330025 down 15133 M828T265 828.180929039162 828.173919013785 828.183338437289 264.555 263.414 275.281 13 13 15720 2302.85456758387 0 2837.76 354.194255828857 1545.9103922526 1535.90716666667 4521.04885714288 15308.548 27689.3323333333 15997.5495198568 17332.3000000001 18637.3110602884 13856.4774444445 12580.7239473684 30339.9179473684 26899.9258823529 27033.1561176471 25984.0884000001 180.668839398552 69983.1449999999 538.58840044807 328.618286132812 240.837082806756 514.45392743279 0 941.625331333705 [1548][M+1]+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M828T391 0.0141293484035801 0.000944604683649838 0.00216450216450216 0.00366404396755894 0.00627572181209666 1 1 1 1.87670308491118 Sc:V_S 0.390861778742492 0.114278825062356 down 15132 M828T391 828.180477975231 828.176864034379 828.183830797224 390.727 388.686 403.307 14 13 20941 1490.81810087316 210.676025390625 3052.98750000001 221.030975341797 149.914779663086 169.931935628255 8034.7776 10711.5677741936 9753.08636842104 10508.1538823529 11854.9119172938 12779.4747058823 21202.2023255814 20553.225 54954.6315789474 50248.1838888888 74396.9693684211 23181.4234285715 1456.15749158357 74038.3165000001 1412.44601978975 938.580095291138 541.05001449585 1187.90679931641 1841.62624443902 1200.1427935432 [1547][M+1]+ 95 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M829T462 76.586252900912 8.49808696221097e-05 0.00216450216450216 0.000652884022290197 0.00627572181209666 1 1 1 2.43746876888369 Sc:V_S 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 0.10126634270532 5.39230781851579e-05 0.00216450216450216 0.000475956178846022 0.00627572181209666 1 1 1 1.60124201356802 Sc:V_S 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 0.0635490538350599 0.00613408910750418 0.00865800865800866 0.0155293896720342 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.36215412613543 Sc:V_S 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 - -
M833T172 8.5974602448846 0.000545696102009872 0.00432900432900433 0.00246664708624762 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.32957651499836 Sc:V_S 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 13.9320612062512 0.00165763434056091 0.00432900432900433 0.00560184160447675 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.50225416829287 Sc:V_S 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 11.4368679992811 9.58985683792681e-06 0.00216450216450216 0.000144920240158747 0.00627572181209666 1 1 1 1.67613096208835 Sc:V_S 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 100.698973582866 2.57585384672941e-07 0.00216450216450216 1.56104709670091e-05 0.00627572181209666 1 1 1 2.20662976745547 Sc:V_S 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 10.4852857535678 4.30546501121506e-05 0.00216450216450216 0.000412545657187086 0.00627572181209666 1 1 1 1.31965486050763 Sc:V_S 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 0.054131481922027 6.89273046972419e-06 0.00216450216450216 0.000115590012273598 0.00627572181209666 1 1 1 1.58362850778707 Sc:V_S 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 - -
M836T476 35.039574512115 0.00053026349180821 0.00216450216450216 0.00241733535214778 0.00627572181209666 1 1 1 2.1632704712757 Sc:V_S 0.613274736672967 0.036138914529836 up 15160 M836T476 836.022477340481 836.019876185009 836.025175841216 476.353 472.936 478.583 14 14 2827 0 0 0 0 0 344.040581597222 5431.81752380953 5608.26917647061 6148.74352941176 5216.77642857144 5514.11684210527 10943.5773913043 16379.0190909091 2358.72328571429 191.549811112253 0 44.9350873161765 167.441984477796 45.0266209652549 0 21064.9983103448 15452.8481 7182.83823529412 10443.3354642857 6844.98454545456 7185.6622222222 [1553][M+1]+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M837T372 6.00398949443765 0.0256575485178765 0.025974025974026 0.0493981432272508 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.26992545326159 Sc:V_S 0.0652826339377924 0.0624246518078396 up 15164 M837T372 837.110083990499 837.106250877759 837.113138880498 371.9205 367.977 377.044 14 14 18497 0 0 0 0 0 0 11690.4899999999 12629.848 9942.378 11945.2666666667 11820.5955555555 11235.2211111111 12100.1011111111 11667.6611111111 0 0 374.403537326389 0 0 215.54647064209 18723.0947999999 9389.92199999998 24398.9227272727 2616.33314285715 54672.0666666668 34759.5167500001 [1554][M]+ [M+K]+ 798.147 [M+Na]+ 814.12 3 1 98 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M837T476 106.874730807121 8.32672215947287e-08 0.00216450216450216 7.5889358472033e-06 0.00627572181209666 1 1 1 2.20383352543648 Sc:V_S 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 - -
M838T398 3.59926848377372 0.0138162761562333 0.00216450216450216 0.0297233227390365 0.00627572181209666 1 1 1 1.16242455210389 Sc:V_S 0.256377911948729 0.0237088675977443 up 15166 M838T398 837.998082222927 837.995043960074 838.005469148646 398.4355 394.859 399.667 24 24 3759 5479.7242857143 2610.33333333333 3723.57333333335 8761.24599999996 7362.60739999998 7358.46222222219 7543.14909090909 8062.55272727271 8240.77381818177 8089.68799999999 8952.77466666665 9008.07750000001 7268.20800000002 2935.39566379123 3616.65 3697.27333333335 433.64219156901 4289.74788888892 4712.34600000001 3115.055625 9119.67538461537 8728.46090909088 11999.2242857143 5889.62176470588 15576.3194074074 6964.01018181817 [M+Na]+ 815.012 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M839T313 0.202704032907673 0.0034027413422474 0.00432900432900433 0.00976947137482253 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.09287840270794 Sc:V_S 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 8.2382142147734 5.27058513802082e-05 0.00216450216450216 0.000468023183290867 0.00627572181209666 1 1 1 1.31469395418604 Sc:V_S 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 - -
M83T278 0.258110187021454 0.00261621591807642 0.00216450216450216 0.00797067907458524 0.00627572181209666 1 1 1 1.11451495530795 Sc:V_S 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 0.16715088328474 1.55714433446956e-05 0.00216450216450216 0.000203641222918338 0.00627572181209666 1 1 1 1.34894738762508 Sc:V_S 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 8.09105829447003 0.00402748579638202 0.0151515151515152 0.0111186103036511 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.20691512694059 Sc:V_S 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 0.15230114124123 3.08197904482006e-05 0.00216450216450216 0.000325559996675197 0.00627572181209666 1 1 1 1.39430961286424 Sc:V_S 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 0.177929196019228 0.00422230976380422 0.00216450216450216 0.0115580199983809 0.00627572181209666 1 1 1 1.04586507785636 Sc:V_S 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 3.13585522419901 0.0165085323864894 0.025974025974026 0.0343798958677276 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.05777564256132 Sc:V_S 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 - -
M840T398 4.96582078406469 0.00166964293222752 0.00216450216450216 0.00563594371352253 0.00627572181209666 1 1 1 1.35597174694429 Sc:V_S 0.351045869544102 0.211525130326989 up 15175 M840T398 839.991184513805 839.983133804451 839.996262203159 397.781 394.834 398.743 21 21 2734 5259.57466666666 2104.56878662109 2349.66299057007 5780.79133333336 5373.42674999999 5019.58080000001 3216.96250000002 6353.12159999998 4653.03749999999 6799.5131111111 4373.76000000004 6338.6655555556 4093.76666666668 2027.14666666666 1695.15856170654 1847.68 434.565856933594 3551.62907999999 984.614400000002 2512.32499694824 7765.63750000002 7339.20200000001 8056.36363636364 3469.43999999998 11807.6155294117 5648.46666666663 [M+K]+ 801.027 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M841T254 0.0170448902655301 0.00264109630204662 0.00432900432900433 0.00801768700411561 0.0108613111173931 0.972222222222222 0.859722222222223 1 1.74856851563118 Sc:V_S 0.0861826448446526 0.0610863148686532 down 15179 M841T254 841.215510120359 841.213275390394 841.223494043691 254.0395 250.374 265.895 24 15 26497 4679.76 362.39870573345 1875.66166666666 636.534402947677 515.588195800781 382.973763858571 27807.31665 27066.5242105263 31700.752631579 27817.2884210527 31980.49 28477.9177777778 27743.604 24683.7429473684 44316.6855 39864.0786666667 47002.2889999999 29425.5978947369 805.522262573242 133477.097142857 1335.99041748047 908.566199408637 709.129028320312 2106.83059692383 663.928121948242 606.083266485305 [1556][M]+ [M+Na]+ 818.226 52 7 127 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M842T254 0.0141024308724292 0.00129477894861188 0.00432900432900433 0.00463867461450704 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.87541223734634 Sc:V_S 0.159109370411262 0.0916323064051145 down 15180 M842T254 842.218307183992 842.21311987013 842.220108202081 254.0395 251.412 265.895 20 13 13675 1483.091910226 128.934617614746 764.593936317845 269.042818450928 241.684011358964 595.442026774089 17409.6675789474 13641.411 15348.4278571429 12545.2270666667 15138.602631579 12121.0662222222 10401.1957894737 11592.1888888889 24916.3695789473 15998.7505263158 36737.6378545454 12550.6584 460.3582884136 59044.628 598.837213425409 231.577239990234 479.558564758301 971.23392980239 185.764076926491 251.977580677379 [1556][M+1]+ 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M843T236 0.0111808089501884 0.000834154090642392 0.00216450216450216 0.0033437264383507 0.00627572181209666 1 1 1 1.95086461951115 Sc:V_S 0.467308510417934 3.77570740248142e-08 down 15182 M843T236 843.172730688926 843.167554155704 843.175464763242 236.104 233.395 238.886 15 15 8763 3171.8135 154.328344171697 4708.20806666666 317.472395463423 879.76241744192 1287.37482070923 3464.8813125 24006.841368421 29118.621 33399.444047619 34858.0942105263 26510.5137 21558.774 46767.9915 37408.64 56792.4185454545 33531.3391304348 42888.7336363637 770.696843465169 37489.7981818182 493.171075003488 466.334765116374 558.493303571429 1520.79388786765 664.680829729353 623.243702479771 [1557][M]+ 39 12 38 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M843T344 127.974354141423 1.03310114640394e-06 0.00216450216450216 3.3645900770834e-05 0.00627572181209666 1 1 1 2.33451999316767 Sc:V_S 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 - -
M843T402 0.0558488846395306 0.00142979699866525 0.00432900432900433 0.00499557899355344 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.42527960160028 Sc:V_S 0.152805609789851 5.94996940772598e-09 down 15183 M843T402 843.170488383965 843.167453325943 843.176397792487 401.855 396.986 402.932 14 14 10252 803.789469401042 2054.16685267857 196.51968278556 1470.93322753906 402.183313440394 490.75135329674 15064.2049090909 9835.8923076923 9385.05915151515 12658.6321428571 13724.2313214286 12246.1260869565 13550.2125 11885.4 37671.7000000001 28861.0197313433 10586.90164 13267.4449090909 2283.93115384614 76667.9110714287 4617.47947311401 3671.8540802002 1977.78681640625 808.4314453125 1294.45265028212 1352.94357299805 98 1 70 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M844T236 0.0256286445646864 0.0034341958128946 0.025974025974026 0.00982327687168612 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.64583425508556 Sc:V_S 0.471553084198877 4.16779897848064e-08 down 15186 M844T236 844.176128474045 844.173227578908 844.178095801404 236.104 233.395 239.212 13 13 3951 2463.52679367065 265.660533558239 2787.8455 197.342139866041 151.050988091363 247.548218536377 1197.1916 10231.8818823529 12761.66 15211.6772727273 15746.238 11577.8433333333 9257.73176470589 19709.3919 18515.7418181818 25514.4092727273 13797.51 17743.1618181818 212.250734965007 17614.3325 871.249021257673 713.760257297092 548.248504638672 1336.54385914522 400.638198852539 199.562129974365 [1557][M+1]+ 39 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M844T320 0.234243082130796 0.00163910369184937 0.00216450216450216 0.00555198562520111 0.00627572181209666 1 1 1 1.16476477244374 Sc:V_S 0.227440674135945 0.200087971134737 down 15187 M844T320 844.20944933776 844.20483722212 844.216548864918 319.725 309.845 323.775 17 17 5468 1702.90400000002 7429.78461538463 2073.04740000001 3997.73832702637 3524.88706461589 2279.78302001953 4132.04166666667 6726.55847058825 5416.15166666668 5236.47546153847 5425.34444444443 3800.56857142857 5540.89584350586 3118.6576923077 6252.29362500002 3890.48863636363 20403.27 5886.31249999995 3051.80611764705 9897.71224212646 4266.84894353693 2106.8271817294 1914 2117.39769230768 833.55933380127 3306.16644795736 [1558][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 malonylshisonin;monodemalonylsalvianin CPD-7708;CPD-7141 2 4'''-Demalonylsalvianin;Malonylshisonin C12641;C16299
M845T399 5.6359461678282 0.00214248723833569 0.00216450216450216 0.00680973843230945 0.00627572181209666 1 1 1 1.44462988245825 Sc:V_S 0.288333125379166 0.0775094544780881 up 15189 M845T399 844.986069534369 844.981297052481 844.990281601084 398.655 395.503 399.515 25 25 14353 17278.8593999999 11058.768 13341.9799999999 24644.6307692308 24257.3345454545 19265.2482499999 19510.3817272728 25549.999090909 23780.856 25028.6559 27930.904909091 24962.8860000001 21001.356 7643.28399999996 8929.44799999999 9741.22666666672 1185.44575195312 7520.78109090909 7518.72909090911 8387.71499999995 40884.8369999999 39354.815 40151.6584615386 16917.97 42136.3067333333 18291.35 [1559][M]+ [M-2H+3K]+ 730.111 18 3 62 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M846T399 6.0127660465578 0.00202796258549172 0.00216450216450216 0.00653047277941007 0.00627572181209666 1 1 1 1.44602584122264 Sc:V_S 0.326895683852273 0.139915451211752 up 15191 M846T399 845.988530056987 845.985255372817 845.992787986203 398.743 395.503 399.568 23 23 6493 8311.05839999994 3694.70375000002 4612.79066666668 10572.3521428571 9064.09636363641 6760.96000000006 7944.86850000003 10000.284 8620.13620000003 8910.77222222228 10724.7330909091 8533.18888888895 8153.15333333336 1931.92855495877 3769.26666666667 2415.08521185981 434.304931640625 3328.89120000001 2980.73233333333 2700.139125 12753.0975 14678.404 14525.6363636364 4365.26411764706 15034.8525833334 6306.62222222225 [1559][M+1]+ 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M846T519 11.1328618251324 0.00330678646696194 0.00216450216450216 0.00957583460395849 0.00627572181209666 1 1 1 1.49969134545887 Sc:V_S 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
M847T205 8.88648938228038 0.000539032041791451 0.00216450216450216 0.00244545212125884 0.00627572181209666 1 1 1 1.53143127688254 Sc:V_S 0.22375919790528 0.0201483831464917 up 15197 M847T205 847.240010256651 847.235453085548 847.248360926748 205.322 198.503 213.279 15 13 4443 8639.7407412529 3609.96992049679 5798.663824266 4638.66775054932 5036.28798264724 1571.86508178711 9677.54200000001 8765.42690625 8111.61313043479 8133.61188461539 9932.83126923076 7949.26222222222 7679.7816551724 13506.9662982456 1563.72929382324 616.624828762478 1467.23412649972 551.717936197917 131.001164362981 1562.74918147496 5646.81285714286 16246.6320588235 20316.3434210527 31837.68 7975.19377777777 14533.6047058824 40 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M847T399 8.06624320728097 0.000497666155535904 0.00216450216450216 0.00230538258102271 0.00627572181209666 1 1 1 1.58789186406446 Sc:V_S 0.334346563046622 0.0786675758232862 up 15195 M847T399 846.982969619175 846.980322989054 846.98756999751 398.731 395.503 401.578 26 26 20606 28657.4258333333 14974.2981818181 16862.5981818181 35592.3159166667 35499.7950666665 24293.4907499999 26595.7265 31257.2556153845 31974.3032307693 35633.7285000002 38917.8119166665 35207.5659999999 29575 7135.75 12601.776 9735.62800000006 1741.74599999999 9655.29618181818 9580.21883333335 8910.95499999995 53858.8049999999 52501.82 50838.1061538463 21123.1799999999 69641.0593333332 25008.9583333333 [1559][M+2]+ 18 7 65 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M847T451 17.0867078722209 1.89804308921258e-05 0.00216450216450216 0.000234650815981833 0.00627572181209666 1 1 1 1.74541022120152 Sc:V_S 0.14263928165436 0.00608418812132647 up 15198 M847T451 847.268861794359 847.265746534896 847.277851717601 451.135 434.996 452.534 13 13 3417 4235.9466193704 1767.91736178928 6091.22277832031 1727.34214154412 2338.03814697266 2156.30594051585 8670.33238095235 9160.04 8020.08327272727 5940.80505263157 6009.93894736841 7552.85868421055 7349.96250000001 6783.59666666665 496.089161592371 311.191007726333 685.458338120404 250.504179113051 286.64989157284 486.510823567708 14469.5083870968 8256.01678107767 10827.6666666667 2511.06828571427 12895.4493529412 8119.28676923076 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M848T399 5.87772558556368 0.000710239321057026 0.00216450216450216 0.00298651062148335 0.00627572181209666 1 1 1 1.45275229894491 Sc:V_S 0.290399623358956 0.0974037990830457 up 15201 M848T399 847.985344315367 847.981349585894 847.987678871339 398.648 395.503 399.724 25 25 8520 10497.28 6086.36750000004 7671.87272727275 13886.7745454545 13325.6696923076 12737.8669090908 11624.1746 16556.9139999999 13889.424 14416.77 15959.106 15551.7125000001 13492.74 4450.46299999998 5951.69999999996 4526.08 985.39714050293 4243.27933333336 4563.74499999999 5877.33333333332 22214.48 24214.737 22048.0909090909 9184.88899999995 27103.713 13275.6436363636 [1559][M+3]+ 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M849T200 20.0456100706203 0.000110479233157912 0.00216450216450216 0.0007820014113411 0.00627572181209666 1 1 1 1.90817463818046 Sc:V_S 0.282318868711056 0.280284720322369 up 15204 M849T200 849.312692434949 849.309600500203 849.316335064869 199.992 193.411 211.2 23 22 5126 14597.6916 4439.55781818182 10655.4071428571 12057.3511428571 5320.57175000001 6981.244375 26179.3454090909 10396.2273913043 17364.8652 17582.3 17243.5348541667 16658.6554571428 23413.1023728814 12348.221 945.779999999999 329.838800603693 2046.65208816528 224.051028006417 277.114881243025 1972.30933333333 21939.5781818182 24164.9086956522 45699.7978064516 27049.6938709678 14519.51004 18542.2175 46 1 29 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M849T374 29.2309339529779 0.000813577891261137 0.00216450216450216 0.00328628518777264 0.00627572181209666 1 1 1 1.79610045517237 Sc:V_S 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
M849T399 7.22923053630696 0.00114232026443369 0.00216450216450216 0.0042340035778521 0.00627572181209666 1 1 1 1.55912171266975 Sc:V_S 0.325011121767838 0.147848621431434 up 15202 M849T399 848.981887438656 848.976208237157 848.985548799064 398.6325 395.503 400.948 26 26 18220 26908.568181818 16273.332 18392.1045454545 29433.8399999999 31172.9372727272 26311.32 28740.17875 36632.4545999999 35359.0415 35862.2715833335 41376.9891818181 32135.1818181819 31751.5502272728 7899.48095999998 11956.948 9091.64250000009 1391.84615384615 9321.82166666666 9033.74400000002 9613.99818181813 47812.9327272725 54200.9413333331 56067.1830769232 23552 60980.0399999998 25665.2045454546 [1559][M+4]+ 18 7 68 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M84T110 0.247122375014503 0.00121987730050374 0.00216450216450216 0.00444803701362602 0.00627572181209666 1 1 1 1.26214382460684 Sc:V_S 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
M84T113 0.225851704050699 0.00696049727699713 0.00865800865800866 0.0171740957997178 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.15980664691729 Sc:V_S 0.176611210639751 0.0638537906928194 down 75 M84T113 84.0437003619525 84.0433434940499 84.0440282044419 113.4575 108.827 129.482 22 20 37861 18956.5525197983 21732.2696644176 15035.4025922503 50345.0763636364 50909.6733448276 35949.5572380952 33193.9901052632 36103.9573333334 36498.9146666667 39065.7950476191 34241.6784545455 40527.83388 41654.7541923077 52672.8077895221 51549.0727272727 25246.3188695652 213074.238761905 38596.78285 51600.8208095238 50458.3694545454 45198.1838181818 46931.67936 6091.5522525185 23569.1452173913 11569.8033076695 23733.0041724138 71 9 33 TRUE FALSE 3 score{1}adduct{(M+H-H2O)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.8469}adduct{(M+H-2H2O)+}name{L-Threonine}labid{S0045};score{0.8367}adduct{(M+H-2H2O)+}name{L-homoserine}labid{S0107} 1 score{0.8597}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 - -
M84T258 0.169810493423076 0.0037412620778172 0.00865800865800866 0.0104853440402615 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.07673870141574 Sc:V_S 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
M84T381 0.151817733332029 0.00520979431249031 0.00216450216450216 0.0136147811455159 0.00627572181209666 1 1 1 1.57577715115 Sc:V_S 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 0.13408352589113 0.000588825016445094 0.00216450216450216 0.00260881658329476 0.00627572181209666 1 1 1 1.49734853324845 Sc:V_S 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 - -
M84T59 0.150738598484347 0.00155765724776948 0.00432900432900433 0.00534697117139437 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.38352626115118 Sc:V_S 0.211572170125803 2.03408736399892e-08 down 77 M84T59 84.0435825618163 84.04306955511 84.0440887796828 59.386 52.116 66.437 16 15 13402 23794.6439111111 5231.07 17945.1838571429 41397.413 21769.187 16674.63 21252.1419512195 11359.6644 15579.02544 22169.6096730116 22901.5283794868 20878.8681763359 22076.9861368033 21292.0973181725 20810.7966715495 12873.6497702703 108761.605847458 49251.7274516129 29760.4916666667 24742.7538193923 21541.3825097811 15557.0166 3828.71685791016 8525.96601586593 3740.90193023256 3262.64335714286 48 8 34 TRUE TRUE 3 score{1}adduct{(M+H-H2O)+}name{Cyclopropanecarboxylic acid, 1-amino-}labid{n00070};score{0.8437}adduct{(M+H-2H2O)+}name{L-Threonine}labid{S0045};score{0.8334}adduct{(M+H-2H2O)+}name{L-homoserine}labid{S0107} 1 score{0.8569}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 - -
M84T98 0.108546572298388 0.000657826106121386 0.00432900432900433 0.00281648271291666 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.3397603937368 Sc:V_S 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 - -
M850T202 24.6416306688862 0.000195015376615939 0.00216450216450216 0.00117506315422389 0.00627572181209666 1 1 1 2.01446506387531 Sc:V_S 0.258402726201408 0.0453739282126012 up 15207 M850T202 850.315867745194 850.311776691278 850.318597637236 201.798 193.719 206.023 19 18 2733 4366.76850000001 1998.95294117647 5352.82878787879 3713.9724 1655.12026977539 864.694999999998 14188.3669268293 9568.4495652174 7730.66671875001 8616.14040000001 7476.29990476191 9585.399375 8461.93064516128 5615.36379310345 264.520621163504 0 764.557327270508 91.9012088775635 106.524080338017 554.142772674561 10682.5160606061 9425.78095238095 36187.163060241 14633.4458666667 7936.24888128983 21951.2904 99 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M850T399 5.950066707731 0.0019310259392179 0.00216450216450216 0.00627850441575908 0.00627572181209666 1 1 1 1.45285763572549 Sc:V_S 0.31190153720914 3.95792118042544e-09 up 15205 M850T399 849.982831217717 849.978611542313 849.9869774551 398.87 395.503 399.724 24 24 7860 12464.64 6273.56888888886 8299.85999999999 13897.2799999999 13438.3557 12216.9996 10774.3027777778 14854.9995000001 15579.1139999999 15480.0699166667 15298.7292 16581.1504 13053.5766666667 4079.11607055664 5487.36 4694.53476923079 651.106713867188 4482.32280000001 5207.56866666666 4555.48999999999 19901.52 22253.2319999999 19858.27 7999.17066666667 24322.7298461539 11979.36 [M+K]+ 811.025 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M851T374 14.3198611856964 0.00268308737570826 0.00865800865800866 0.00811135466089021 0.0193705438234458 0.944444444444444 0.763194444444445 1 1.57329684955706 Sc:V_S 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
M851T399 6.16381065591502 0.000462560550169844 0.00216450216450216 0.00218231315744256 0.00627572181209666 1 1 1 1.47984182593139 Sc:V_S 0.320704096071889 0.0422665430804504 up 15208 M851T399 850.979464113207 850.975934305607 850.984081789671 398.687 395.503 401.578 26 26 10594 15966.0142999999 10383.336 11170.11 18709.08 17468.950909091 14596.3116 17581.8659090909 22304.0711666665 20150.526 23347.7801818182 22766.3475454545 24459.5012 17036.7272727273 5424.14199999997 9826.56857142852 6736.97250000007 1673.2 5830.40488888886 6990.82714285715 6543.67499999996 29883.5581818181 34439.2554545454 31605.3163636365 12805.2728571429 36715.5642857142 14048.7272727273 [M+K]+ 812.02 18 1 45 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M851T493 9.4528623191594 0.000612605914696533 0.00216450216450216 0.00267847070996175 0.00627572181209666 1 1 1 1.33341433264205 Sc:V_S 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 255.870776303047 6.90638876909322e-06 0.00216450216450216 0.000115590012273598 0.00627572181209666 1 1 1 2.42672289961301 Sc:V_S 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
M852T399 7.01637531727065 0.000429276006013599 0.00216450216450216 0.0020650564659173 0.00627572181209666 1 1 1 1.54506988776401 Sc:V_S 0.314420550099807 1.87516403906555e-08 up 15213 M852T399 851.980942765038 851.977040239949 851.985193416391 398.687 395.503 400.155 22 22 4733 6341.11999999999 3916.44000000001 4828.0316 10119.771 7366.90570000002 6829.64880000002 7936.01110000006 9150.44759999997 8609.25200000002 9817.3758 8742.9537 9873.2366666667 8789.52000000002 1971.04507446289 4635.74 1536.63543701172 650.822448730469 2700.123375 3592.06344444444 3148.73576524523 13642.8245454545 14788.357 13830.544 5899.76399999997 15347.1879166667 6753.60888888892 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M852T519 244.673839181667 7.34921888614609e-09 0.00216450216450216 1.94841251106936e-06 0.00627572181209666 1 1 1 2.48695803864871 Sc:V_S 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 9.18802192728832 0.000132796264493881 0.00216450216450216 0.000894868049297542 0.00627572181209666 1 1 1 1.4529516761946 Sc:V_S 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 4.98375420660621 0.0120714370530781 0.00216450216450216 0.0266974953786756 0.00627572181209666 1 1 1 1.2683802713808 Sc:V_S 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 - -
M853T399 7.67387825492513 0.00145574826991497 0.00216450216450216 0.0050681766092361 0.00627572181209666 1 1 1 1.56934364133472 Sc:V_S 0.355033385274832 0.160083557519886 up 15215 M853T399 852.977657109804 852.974548784029 852.980597932116 398.648 395.503 399.724 25 25 6835 9640.44200000005 4130.53500000003 6342.92999999999 10470.8653636364 9937.76727272733 6286.61209090911 7542.07500000002 11289.432 10465.257 11015.8095 11377.7268181818 10939.278888889 10722.1033333334 1745.27999999999 4236.82499999997 3246.08 434.304931640625 4038.09288888887 3471.28800000001 2283.63416666665 14450.5511111111 15988.0222222223 16649.5254545455 5901.42777777776 17936.3907692308 8708.79200000001 [M+K]+ 814.013 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M853T519 12.7818959145169 0.00106763047056397 0.00432900432900433 0.00402183000397968 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.34399806206379 Sc:V_S 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 - -
M854T398 3.23627342416141 0.0144186802387265 0.00216450216450216 0.0307715417619727 0.00627572181209666 1 1 1 1.15042324296473 Sc:V_S 0.32388582142987 0.237476157248477 up 15219 M854T398 853.977813724936 853.974133344811 853.983175418258 398.333 395.283 399.724 20 20 2392 3947.18457142859 1056.95490809849 2189.775 2485.32831682478 3884.87749999997 3573.82500000002 1934.68750000002 4469.91225000001 3137.43266666665 4021.93687499998 3280.64000000003 2673.96403721401 2776.79999999999 1524.97833333333 1720.96000000002 210.97940499442 0 1642.05000000002 1732.67233333333 435.974853515625 6051.1275 5225.45249999999 6170.18181818182 2400.63999999998 4839.02511111115 3501.69285714285 [M+K]+ 815.012 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M855T322 36.6962433164583 0.00013551011472792 0.00216450216450216 0.00090625279798416 0.00627572181209666 1 1 1 1.74624709755911 Sc:V_S 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 17.4916653450747 4.95990056736532e-05 0.00216450216450216 0.000449385981904073 0.00627572181209666 1 1 1 1.66433141209585 Sc:V_S 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 - -
M856T321 50.7498483473746 4.59627366756816e-05 0.00216450216450216 0.000429557945227336 0.00627572181209666 1 1 1 1.91662818551758 Sc:V_S 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
M856T398 11.308736289425 0.000242251482945864 0.00216450216450216 0.00135789630827488 0.00627572181209666 1 1 1 1.62130883230328 Sc:V_S 0.0778136941999566 0.0468742232319682 up 15224 M856T398 855.500976004195 855.49819657678 855.506227309269 397.781 393.439 399.502 13 13 2734 0 210.616440716912 0 1064.15273868336 0 0 6592.93794117649 7600.87813333333 6877.37476470588 6783.934375 6541.29446153845 6681.05930769232 6124.49199999999 5542.32375 0 441.297729492188 153.581171372358 145.531127929688 778.30426703559 547.114882525276 11717.02 10827.9557142857 3013.1688888889 12199.9855384615 5514.01444444445 8834.47052631578 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Chivosazole;Chivosazole C15730;C15731
M857T255 0.0345962073812761 0.0107219987079051 0.0649350649350649 0.0243027836531407 0.102861972304171 0.833333333333333 0.5 1 1.46388009362979 Sc:V_S 0.459931962140063 2.30931014310067e-08 down 15227 M857T255 857.187977740171 857.180401835616 857.191146033279 254.572 251.521 283.291 23 13 10906 2293.00200195312 543.277351780942 930.445292154948 678.894746568468 325.57842838063 4386.52657142853 3089.92805263158 13691.1406666667 23521.7033157895 20106.8905263158 22364.4736842105 16987.417 11006.2306666666 26738.7606315789 21992.7358421052 21927.6411578948 12117.4975 19516.8584210527 247.227668313419 51874.3242857143 691.116901598479 1464.88923555262 1106.88296356201 2097.62427834904 1166.56628494263 1070.08959960938 [1565][M]+ [M+K]+ 818.226 52 6 49 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M857T321 9.7026993416061 0.000221917203613705 0.00216450216450216 0.00127770840493943 0.00627572181209666 1 1 1 1.38257887307495 Sc:V_S 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
M858T254 0.0307603760313264 0.000204098061724767 0.00216450216450216 0.00120764495956032 0.00627572181209666 1 1 1 1.84596387037563 Sc:V_S 0.480149400846096 0.10420940226352 down 15230 M858T254 858.190143359006 858.182467068635 858.192181908659 254.3695 251.521 275.235 20 13 4578 1719.03660244412 2226.51720000003 419.032879997702 0 632.544360351562 0 1243.48752941177 6005.24682352941 8423.038125 11638.4435294118 10808 7095.13875 5094.27692307691 11647.387 9667.41473684209 8833.37142857141 5626.90555555555 8786.01375000001 735.267322540283 23898.9857142857 166.100237678079 645.004484049479 537.026072782629 726.598663330078 346.27328660753 638.261452568902 [1565][M+1]+ 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M858T477 105.353839178058 1.04804602922371e-08 0.00216450216450216 2.28182910473763e-06 0.00627572181209666 1 1 1 2.18821524642436 Sc:V_S 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 173.510103251116 3.54293970869509e-06 0.00216450216450216 7.64218908899116e-05 0.00627572181209666 1 1 1 2.41419583888874 Sc:V_S 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 - -
M85T138 0.245445978118172 0.0179813814923151 0.025974025974026 0.0368947822347554 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.06596620263257 Sc:V_S 0.391307161273441 0.0445808548607671 down 97 M85T138 85.0639741751474 85.0634383631717 85.0646539623446 138.1535 127.62 156.832 20 18 6295 12756.8417777778 13423.8973333333 11435.5680833333 10721.4149104991 10292.397559322 1635.61709999999 8277.2695 6623.90659574468 3790.50830769232 9052.54782608695 11427.58025 6296.64 8220.28516666667 14070.1679077148 4692.09265853659 38098.2797241211 9122.42166666666 19869.3523809524 33537.8646771113 10355.7755531643 4846.378 7552.60025925926 32592.6887007141 12423.7023304722 4094.27913636363 8731.30798339844 [M+H]+ 84.0578 13 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 pent-1-en-3-one;(E)-2-pentenal;3-methyl-2-butenal CPD-13218;CPD-13228;PRENAL 3 Cyclopentanone;3-Methyl-2-butenal;(3R)-3,4-Epoxy-3-methylbut-1-ene C00557;C07330;C21373
M85T201 5.39845031612975 0.00535950812794718 0.00865800865800866 0.0139314032854908 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.05441642568986 Sc:V_S 1.23164215920244 7.73892050233133e-08 up 83 M85T201 85.0097908101069 85.0083544534831 85.0107780193574 201 193.994 204.337 15 15 5810 3344.30687499999 3175.68861538461 15606.0574264526 8141.21500000001 13892.8286956522 12602.6651716232 2987.974 3696.63484615385 1708.98233333334 2992.41721428572 3052.224 2133.69714285715 18971.2233467102 2196.55542857143 8745.62462212058 6750.58474027194 1704.80566666666 1973.48780952381 2032.464 2035.59473684211 22512.5086373722 24709.5239257812 31256.83203125 19888.2861197335 40820.7756449382 31911.9577026367 [M+H]+ 84.0021 99 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M85T254 0.206780696447283 1.67360623514999e-05 0.00216450216450216 0.000215279961779633 0.00627572181209666 1 1 1 1.23682214715858 Sc:V_S 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
M85T34 0.260944051138997 0.00191933954663067 0.00216450216450216 0.00624741834156611 0.00627572181209666 1 1 1 1.16697817530986 Sc:V_S 0.304044966639608 0.256562077163207 down 96 M85T34 85.0636710914567 85.0628266497889 85.0648291551586 33.862 32.342 36.06 19 19 2818 3820.31181958516 3542.423375 3986.29423255814 1965.07111111111 2688 3097.20262962963 3163.3812 2708.347875 1873.65922222222 3989.19733333333 2487.68 2976.411 1521.204 1967.55 3057.63088235294 3197.35 4196.58105263158 9915.62952380952 3690.487 7158.3642 2911.11810135841 1993.03285522461 427.704094648361 2244.94625079632 1386.66344915118 1494.26260920933 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M861T295 0.13832740524389 0.000838303455675937 0.00216450216450216 0.00335578267905414 0.00627572181209666 1 1 1 1.56686556879322 Sc:V_S 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 - -
M861T320 0.268070425646776 0.00466803784820517 0.0151515151515152 0.0124987749900588 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.11734847735438 Sc:V_S 0.304752004688576 0.0314302780288257 down 15233 M861T320 861.216366141485 861.211198436459 861.221763165036 319.64 317.924 322.346 17 17 7860 3797.08363636363 9785.2444444444 4910.10187500002 4683.02777777778 5012 4268.48999999999 11415.1126666667 9732.81904000002 9018.51476111779 6315.87896259014 7946.20373333332 12717.6728571429 6941.15420000002 4561.80908203125 18716.0615 10158.291 32469.7187500002 14785.3433076924 4183.19999999999 23668.9303894043 7648.61135864258 5354.7233988444 1962.5736134847 4722.2153846154 733.688873291016 2446.97277832031 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M864T451 5.92270258081725 0.000887222743238146 0.00216450216450216 0.00350153668756324 0.00627572181209666 1 1 1 1.50973182711672 Sc:V_S 0.246405570217179 0.0223609295282586 up 15239 M864T451 864.243892855226 864.239297378769 864.249641078546 451.038 448.956 454.439 13 13 2392 1653.33935165405 1133.76343850528 2182.6705547132 867.269290924072 831.056213378906 377.513742446899 3746.562 3429.461 2545.74078571429 2279.19085714286 1935.75714285714 2514.31246153846 4002.6 3323.72580853631 814.028349034926 357.718019485474 2318.06373596191 433.321622960708 236.518296185662 723.536157944623 9094.59182608695 5498.71499999999 5276.2 11446.407 9271.83013953489 8370.09731249999 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M865T201 62.4150281297884 1.83840743655401e-05 0.00216450216450216 0.000229693477487412 0.00627572181209666 1 1 1 2.20006788456726 Sc:V_S 0.446009274694266 7.6506311208328e-07 up 15241 M865T201 865.28586786687 865.283760326771 865.292799506446 201.214 192.281 210.138 21 18 7177 8757.84373333333 2502.38539525082 6861.92594594594 4649.89055555555 4356.66 5861.19571428572 1232.18715789474 10031.8705357143 11223.128 12791.475 16774.0153076923 15222.7269047619 13662.48 19348.6078947368 572.059442138672 115.125162760417 641.398792613636 230.877999970407 43.1391065192945 667.354514626896 5233.02947368421 27550.6668461539 65802.69504 36287.2111111111 37899.0326825397 58711.7947021277 [1568][M]+ 99 1 17 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M866T202 9.37377256485876 0.00263939610608699 0.00865800865800866 0.00801768700411561 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.74034050432966 Sc:V_S 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 57.9032809928558 0.000354098007349607 0.00216450216450216 0.00179988338625566 0.00627572181209666 1 1 1 1.79503504074333 Sc:V_S 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 11.006162519596 0.0226503223158414 0.025974025974026 0.0446212867740192 0.0482808890714029 0.888888888888889 0.583333333333333 1 1.47804889984006 Sc:V_S 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 19.7770354741538 0.0194578072032032 0.0411255411255411 0.0393270481842977 0.0710421667665276 0.861111111111111 0.583333333333333 1 1.25322304515455 Sc:V_S 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 32.5099403079764 6.17343018167572e-07 0.00216450216450216 2.53254321335945e-05 0.00627572181209666 1 1 1 1.95389990299464 Sc:V_S 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 63.1268089358242 0.0005717571505099 0.00216450216450216 0.00254819894561975 0.00627572181209666 1 1 1 2.31616944613132 Sc:V_S 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 17.9068266984485 0.00216633449156848 0.00865800865800866 0.00685034820262793 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.44931189181054 Sc:V_S 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 15.898676775006 2.47739778490963e-05 0.00216450216450216 0.000281690191075267 0.00627572181209666 1 1 1 1.45250844573496 Sc:V_S 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 12.0333883264976 2.74038612607504e-05 0.00216450216450216 0.000299643146445992 0.00627572181209666 1 1 1 1.64231431665242 Sc:V_S 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 14.4594710363194 0.00257452303160608 0.0151515151515152 0.0078701683002061 0.0307768423697933 0.916666666666667 0.666666666666667 1 1.63304744986278 Sc:V_S 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 10.1020189422247 0.00510515160318701 0.00216450216450216 0.0133946144607609 0.00627572181209666 1 1 1 1.57130770094885 Sc:V_S 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 - -
M86T147 0.255099407250312 0.0199539656346882 0.025974025974026 0.0401572704496797 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.0654860413429 Sc:V_S 0.218548035521367 0.143955570727436 down 101 M86T147 86.0335678728236 86.0300186306372 86.0345929165241 146.687 127.641 158.802 26 23 6742 8808.5064 12482.8292432432 15222.6904761904 5580.5247138977 7506.19692307693 3761.01600000001 11896.6544761905 6820.79892857143 8283.76416666665 7376.23607142855 8043.62833333334 6549.54737613076 6394.88574358974 6551.18775 10077.209 28708.8533333333 2859.626 7830.4548 14573.8392631579 5191.2604 1552.03142857143 1913.61555555555 8579.45846153846 1382.95513385275 5469.06653333333 6042.97523076924 21 2 53 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M86T208 0.168037755372 0.0139600845336144 0.00865800865800866 0.0299723728746721 0.0193705438234458 0.944444444444444 0.777777777777778 1 1.11846464721924 Sc:V_S 0.180110663960115 4.80134607067043e-09 down 102 M86T208 86.0339980161695 86.0333384731876 86.0344959221506 208.131 203.774 213.279 15 15 11899 17609.9696842106 5001.13553333334 20982.002872467 4180.54988499692 14071.172 2188.97142857143 16063.982 12688.2239750453 12495.1351764706 14904.66 16893.9308 12044.16 9350.40468292684 14547.7096662019 31911.3656842106 68177.3185471698 11195.8956 4774.12472713695 15740.91 6525.77429279528 1818.82797698975 3427.69008975559 11978.0647368421 4843.26901838515 8566.26475941051 7709.42571428572 118 2 13 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M86T246 0.157131110021533 0.0018537549192064 0.00216450216450216 0.00609639065317751 0.00627572181209666 1 1 1 1.30885218846087 Sc:V_S 0.115226702416476 0.0723262813406651 down 100 M86T246 86.0340370620253 86.0309152163994 86.034604509399 245.608 242.764 252.355 20 20 34456 66063.0045428571 39141.8547058823 121742.058421053 38379.9866426256 54746.456445694 18631.04996 81810.8210526317 74342.7157777778 80930.286 69413.8242458767 57228.0336923078 62355.5800588235 66362.9 72812.2327272728 108936.360238095 223872.004285714 47259.7493125 33871.3149719238 89534.604631579 39655.7742857143 22788.8595479329 17925.5208666667 29846.6379473684 18048.0369689941 17417.8613333334 28544.5454545454 [M+NH4]+ 68 [M+H]+ 85.0266 62 1 13 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M86T33 0.0989603001048985 0.00119095140870075 0.00216450216450216 0.00437153159915539 0.00627572181209666 1 1 1 1.3858978655146 Sc:V_S 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
M86T42 0.159954231547552 0.00751186988119089 0.00216450216450216 0.0182874838211184 0.00627572181209666 1 1 1 1.11614553523767 Sc:V_S 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 - -
M877T443 11.7752168494026 4.17128972653914e-07 0.00216450216450216 2.06058207205549e-05 0.00627572181209666 1 1 1 1.66755684848203 Sc:V_S 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 20.1144049102186 3.42726897606751e-05 0.00216450216450216 0.000350081679857739 0.00627572181209666 1 1 1 1.68581793269127 Sc:V_S 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 - -
M87T288 0.209390479882524 0.00186119466638155 0.00432900432900433 0.00611230885269495 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.05872525091037 Sc:V_S 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 0.108055764784595 0.00119834446365852 0.00216450216450216 0.0043877097039032 0.00627572181209666 1 1 1 1.36331412537246 Sc:V_S 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
M881T416 9.23768490693331 0.000224708236990602 0.00216450216450216 0.00128727329525023 0.00627572181209666 1 1 1 1.42441629963627 Sc:V_S 0.255715728125564 0.179943979232205 up 15272 M881T416 881.396977233793 881.392219942309 881.4013721314 415.662 411.989 416.668 13 13 2712 0 84.3875305175781 56.6041148792614 0 0 0 2100.51236363637 3058.95681818182 3037.23050000001 3398.80125 3348.19636363636 3999.47625 2825.14254150391 4728.10000000001 235.772485351562 405.025442504883 455.816230773926 0 152.328369140625 144.704756303267 10418.025 12172.68 3075.17030769232 3127.67454545455 3898.4977777778 6672.45150000001 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M881T501 15.4717266500233 1.89821897994196e-06 0.00216450216450216 5.07663188849879e-05 0.00627572181209666 1 1 1 1.83985513834583 Sc:V_S 0.27036967304775 6.1103485122158e-08 up 15271 M881T501 881.222631991775 881.217449822374 881.227837077336 500.691 496.947 502.837 14 14 7518 1218.03957366943 741.51388092041 803.462768554687 918.268578423394 667.929586971507 1802.45109049479 2155.75566666667 3709.94145454544 4930.42700000001 4690.84772727273 3271.02689473685 2861.68522222223 4341.76875000001 3042.74879999999 466.042134094238 317.096856368215 367.87890625 347.14629957411 268.183259509859 1033.09712942023 20550.178 5711.01107142856 5617.84333333334 8083.38844444445 7972.78546153848 14374.7365517241 58 2 51 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M885T366 6.04642563916982 0.0119543464595581 0.025974025974026 0.0264933555749339 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.17695102340583 Sc:V_S 0.0757203069364195 0.0602837260256758 up 15273 M885T366 885.276169475423 885.270528661316 885.28111847291 365.7635 360.238 377.903 16 15 5468 6737.4666 1850.94364688271 1899.99364217122 1894.62869905171 1476.15599999999 3774.8265625 8982.91304347826 8715.36384219215 9188.76688746402 10439.6417241379 9191.39294117648 10327.7049591064 9377.40872727275 9545.62631578949 2107.1875 836.958547418768 3660.13601531982 2439.2807142857 583.816650390625 6319.19020000001 8855.57400000001 7134.34978790283 36903.5749999999 3730.97611276727 35669.324347826 34535.4525283019 [M+Na]+ 862.284 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sirohydrochlorin SIROHYDROCHLORIN 1 Sirohydrochlorin C05778
M891T343 50.5558560717371 0.00087624469865991 0.00216450216450216 0.00346752235683088 0.00627572181209666 1 1 1 2.35330346438121 Sc:V_S 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 4.19958396486296 0.00280253167807626 0.00432900432900433 0.00839046726232303 0.0108613111173931 0.972222222222222 0.833333333333333 1 1.28911147037784 Sc:V_S 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 13.6529331519782 0.00136352751625582 0.00216450216450216 0.00482389917620052 0.00627572181209666 1 1 1 1.5955052542627 Sc:V_S 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 24.5220523487677 0.000160051606698739 0.00216450216450216 0.00102575697884344 0.00627572181209666 1 1 1 1.77930210304401 Sc:V_S 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 7.91654906228517 0.000193620685080138 0.00216450216450216 0.00117158949793473 0.00627572181209666 1 1 1 1.49743479187662 Sc:V_S 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 39.4155071285211 8.67580168193195e-06 0.00216450216450216 0.000135280371849435 0.00627572181209666 1 1 1 1.95687286785976 Sc:V_S 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 - -
M89T304 0.189343189395649 0.00207291409196061 0.00216450216450216 0.00663705092025625 0.00627572181209666 1 1 1 1.28178180663714 Sc:V_S 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 9.79817271805782 2.33149016310207e-05 0.00216450216450216 0.000270862943158014 0.00627572181209666 1 1 1 1.51156466668566 Sc:V_S 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 10.1533439756602 0.000260049229158529 0.00216450216450216 0.00143069667160357 0.00627572181209666 1 1 1 1.26399241869672 Sc:V_S 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 25.4001732817739 4.95539226145136e-07 0.00216450216450216 2.26694734699936e-05 0.00627572181209666 1 1 1 1.86901250391674 Sc:V_S 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 - -
M909T508 7.69065764498904 0.00321643903827533 0.00216450216450216 0.00938121403448351 0.00627572181209666 1 1 1 1.43887399699052 Sc:V_S 0.369374992338054 0.215822849297706 up 15292 M909T508 908.90099595196 908.898874244408 908.906805877218 508.463 504.777 512.246 13 13 3759 0 145.803405761719 0 0 0 0 5177.99893333335 12015.9063529411 9244.23764285722 10106.3025 9088.67999999999 6969.58299999998 5468.69082876352 3488.48499999999 42.9432247386259 189.66416015625 734.49272664388 191.815128871373 0 0 5215.57671428572 5887.2938095238 3375.77599999997 2952.64909090909 2320.51791666668 2634.27857142857 [1576][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M90T259 0.101660735983922 4.02122474720069e-05 0.00216450216450216 0.000392491245160935 0.00627572181209666 1 1 1 1.59988649115382 Sc:V_S 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 0.0423734553930787 9.63744660992694e-06 0.00216450216450216 0.000145265974093476 0.00627572181209666 1 1 1 1.9919355375552 Sc:V_S 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 5.9161012105086 0.00473551880372361 0.00216450216450216 0.0126448999716962 0.00627572181209666 1 1 1 1.27400129229567 Sc:V_S 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 11.7696247149324 5.69761642889049e-05 0.00216450216450216 0.000493549825414621 0.00627572181209666 1 1 1 1.51438625017306 Sc:V_S 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 5.62904520051738 0.004545587180372 0.00216450216450216 0.0122448057735202 0.00627572181209666 1 1 1 1.163574452299 Sc:V_S 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 8.3709715990087 0.00214915446196537 0.00216450216450216 0.00681802725561977 0.00627572181209666 1 1 1 1.45176357612433 Sc:V_S 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_1 0.252392739522845 0.0121438062262792 0.025974025974026 0.0268323115584222 0.0482808890714029 0.888888888888889 0.666666666666667 1 1.20672706790096 Sc:V_S 0.334567006129919 0.230626241829279 down 127 M91T249_1 91.0309450478894 91.0295463585537 91.0391509633832 248.528 240.234 265.36 13 13 1576 1094.01428571428 946.486880493164 871.956000000002 800.740314830433 990.156000000003 215.090977986654 2091.70288235295 1389.9552 1252.98014285714 1981.07355291193 948.72985714286 729.462600000001 1247.7915435791 1756.66950572621 1084.79384615385 4473.451125 915.728457641602 1136.93976508247 2784.43058823529 1031.51913452148 633.149871826172 212.837707519531 3024.60666666666 0 1078.38 274.156261097301 94 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 1-Chloro-2-methylpropene;3-Chloro-2-methylpropene C19206;C19363
M91T249_2 5.69210192095622 9.258836219928e-07 0.00216450216450216 3.15525036051286e-05 0.00627572181209666 1 1 1 1.3163559162926 Sc:V_S 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 0.0673290701396689 4.67840125947283e-05 0.00216450216450216 0.000433785201952855 0.00627572181209666 1 1 1 1.82848750144337 Sc:V_S 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 7.37029267288805 0.0178630521014212 0.00216450216450216 0.0366904094263469 0.00627572181209666 1 1 1 1.45255763359487 Sc:V_S 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 25.9809802654691 3.01372260250853e-06 0.00216450216450216 6.88006536654229e-05 0.00627572181209666 1 1 1 1.94503198163492 Sc:V_S 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 - -
M926T421 14.8139983998699 0.00122539801814864 0.00216450216450216 0.00446175425809029 0.00627572181209666 1 1 1 1.88399847590794 Sc:V_S 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 6.30656138146145 0.00168944200924981 0.00216450216450216 0.00568319590922749 0.00627572181209666 1 1 1 1.41631559631228 Sc:V_S 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 61.5715906308127 0.000139892148181821 0.00216450216450216 0.000926237183626963 0.00627572181209666 1 1 1 1.87431090731625 Sc:V_S 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 - -
M933T486 6.43475800836362 0.000533358229967864 0.00216450216450216 0.00242767816869229 0.00627572181209666 1 1 1 1.42975218766895 Sc:V_S 0.263079695841837 0.0126574181942719 up 15319 M933T486 933.268838926043 933.263489754794 933.273193292515 485.708 480.177 488.055 19 19 3459 1788.50015869141 2542.656 2684.40700000001 549.473345947266 668.640380859375 1967.54857177734 8381.03777777775 6862.72784 4932.58078787879 4749.72352941176 4322.8905882353 5542.11310344827 6411.8414347826 3436.48926923077 1415.25106956845 936.360000000006 2462.42232608695 1386.20066666667 242.536897205171 1576.66765802557 13002.699 17639.2305555555 6599.19770370371 5049.3711904762 6716.42999999998 9311.05833333334 [1579][M]+ [M+Na]+ 910.278 132 3 92 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M935T482 12.6372797692746 0.000165659940882999 0.00216450216450216 0.00104654539339577 0.00627572181209666 1 1 1 1.70552802994239 Sc:V_S 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 8.19417250862528 0.00189241891783603 0.00432900432900433 0.00617860850235996 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.21542956106419 Sc:V_S 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 0.0657117588531557 0.000335312480283329 0.00216450216450216 0.00172982397134318 0.00627572181209666 1 1 1 1.75492930366896 Sc:V_S 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 0.0711691923152933 0.00263286191762684 0.00216450216450216 0.00800686952031524 0.00627572181209666 1 1 1 1.8994812417445 Sc:V_S 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 20.2622746601081 3.67370866465943e-07 0.00216450216450216 1.9632633077455e-05 0.00627572181209666 1 1 1 1.84587344847161 Sc:V_S 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 - -
M94T227 0.222101327174772 0.000324870057672101 0.00216450216450216 0.00169228944087324 0.00627572181209666 1 1 1 1.28969458963174 Sc:V_S 0.188468843717719 0.187032111988317 down 138 M94T227 94.0644150519347 94.0636036786815 94.0648494417592 226.583 223.204 228.672 21 21 2968 3241.791875 7327.10925 10707.92384 10487.8596666667 6947.6218367347 3778.662 11179.2859259259 9558.15195999999 9389.78733333334 9548.12903225806 5480.51411764705 10700.6048275862 7802.11157894738 8925.02343750001 18530.9116666666 12224.506173913 10979.6448 5609.37108695652 11020.1886363636 10348.789862069 4238.26328571026 4492.35382588704 3535.34561347961 4202.58715612238 3733.61609649658 1067.92454545455 11 7 71 FALSE TRUE 0 0 1 0 - - - - - - 1 aniline ANILINE 2 Aniline;2-Methylpyridine C00292;C14447
M94T302 0.230998036145754 3.95447636744997e-06 0.00216450216450216 8.17096285625822e-05 0.00627572181209666 1 1 1 1.27439728717189 Sc:V_S 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 0.242528198628108 0.000376744842802895 0.00216450216450216 0.00186894055562601 0.00627572181209666 1 1 1 1.21484656491717 Sc:V_S 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 20.9186652777896 1.03109019848202e-06 0.00216450216450216 3.3645900770834e-05 0.00627572181209666 1 1 1 1.74792800543065 Sc:V_S 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 - -
M953T520 6.9382270220894 0.00111649699359974 0.00216450216450216 0.00416677760996925 0.00627572181209666 1 1 1 1.51466432600578 Sc:V_S 0.265787112652571 0.191899486899841 up 15328 M953T520 953.291541728374 953.28734487055 953.295715038716 519.716 513.965 523.688 14 14 1367 3041.69250488281 3514.87650000001 3662.66666666665 594.715281767004 1446.49759999999 698.279130045573 1672.98016666666 1531.78928571427 1372.85483333331 2859.77504621233 2397.59372727274 2349.03624999999 2421.6405 2598.08184814453 148.152076721191 1064.85073242188 697.1923828125 805.295931302584 157.715525907629 987.27220916748 9637.34586206895 7304.62113157896 5457.66662068966 3371.503 5315.35846153846 7837.32148148149 91 3 23 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cobalt-precorrin C11542
M957T437 16.4681546488295 0.000774923814370305 0.00216450216450216 0.00317117274122926 0.00627572181209666 1 1 1 1.72396575502523 Sc:V_S 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 15.1756592325473 0.000443387371701017 0.00216450216450216 0.00211274986777003 0.00627572181209666 1 1 1 1.76845738832714 Sc:V_S 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 23.7412995558397 0.00402682200398285 0.00216450216450216 0.0111186103036511 0.00627572181209666 1 1 1 2.08086208473428 Sc:V_S 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 0.239625787162592 0.00580473322297661 0.00865800865800866 0.0148762052125732 0.0193705438234458 0.944444444444444 0.75 1 1.01949073691679 Sc:V_S 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 0.257379476290642 2.10524728744443e-05 0.00216450216450216 0.000252295981406811 0.00627572181209666 1 1 1 1.15425983094748 Sc:V_S 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 - -
M95T316 0.358300269060005 0.00375131507663586 0.00432900432900433 0.0105025447572343 0.0108613111173931 0.972222222222222 0.888888888888889 1 1.07153530202737 Sc:V_S 0.448802514699511 0.0425266646889619 down 148 M95T316 95.0481703043941 95.0473825168029 95.0488033184359 315.996 312.722 318.736 19 19 5468 6726.19166666665 9950.23076923077 13237.352 18648.5242142857 14313.4558333334 8400.11544444451 4693.5016 7386.09970703125 12678.4279999999 16709.2727272727 15302.0214285714 8584.72067260742 8209.2400909091 18519.3920000001 9225.70392857141 10060.8457142857 5716.28571428565 12886.4769090909 10924.5005454546 9583.10111111112 5071.63385687934 14470.1991666666 4798.95245361328 11290.93875 3696.11408691406 6790.12402038574 [M+K]+ 56.0872 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M95T343 0.313452757285771 1.7515411083197e-07 0.00216450216450216 1.22819896802346e-05 0.00627572181209666 1 1 1 1.11118719572071 Sc:V_S 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 9.3844348419915 4.66938626355852e-06 0.00216450216450216 9.14966238344291e-05 0.00627572181209666 1 1 1 1.41297092584659 Sc:V_S 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 - -
M960T173 18.8441021761683 3.29829025413894e-05 0.00216450216450216 0.000340784486068622 0.00627572181209666 1 1 1 1.66244553786716 Sc:V_S 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 - -
M961T414 0.322433229248992 0.00964335402287344 0.00216450216450216 0.0223217460611936 0.00627572181209666 1 1 1 1.05395151867168 Sc:V_S 0.300739163247852 0.210997011803235 down 15334 M961T414 960.5069229681 960.502157287087 960.514466408609 414.285 412.826 427.781 13 13 2050 1835.16666666666 691.486671447754 907.595878601074 213.926124572754 1084.02099609375 740.5322265625 769.375 1216.512 677.510055541992 1189.77272727273 765.288000000002 1203.93666666666 889.821428571434 485.918518066406 1592.50500000001 3596.8 1729.16052246094 1091.63444444444 1811.95333333332 2906.97600000001 0 1062.01479999999 0 182.963752746582 0 136.43057686942 55 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M962T251 36.6598575066531 7.97530030549616e-05 0.00216450216450216 0.000627614495928503 0.00627572181209666 1 1 1 1.87065673444248 Sc:V_S 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 - -
M97T138 0.233904332266397 0.00104553379390787 0.00216450216450216 0.00396016134503056 0.00627572181209666 1 1 1 1.25554740836849 Sc:V_S 0.247273680842153 0.1239394451754 down 167 M97T138 97.0751545166209 97.0639809129855 97.0762976854787 138.1865 130.305 175.88 28 25 3255 8655.93900000001 6689.48621739131 11599.2019042969 4902.72671428571 10926.526725 5091.13520833333 11411.1262758621 8018.23289473684 9453.59999999999 6845.94438095238 9092.97433333333 5424.11594117647 7290.06833333334 11265.0403125 12989.7623076923 18258.4355555556 6147.27642857143 7438.06695652174 15222.4680851064 6590.25818181818 6872.53249999999 7966.44104347826 5626.9356 1774.26360000001 5924.22773684211 3634.68884210527 [M+NH4]+ 79.0401 13 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M97T35 0.273907133240486 0.0128330733288829 0.0151515151515152 0.0280547495588836 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.07397739438179 Sc:V_S 0.16817468434539 0.16758076580739 down 166 M97T35 97.0750969208139 97.0627421134353 97.0758533474925 34.983 31.999 43.036 24 24 22958 6961.08277777778 15802.2321428571 10086.9276666667 14604.9243157895 15711.1478947368 9101.86235555556 13996.2580645161 11020.396 8315.625 12580.5571428571 9629.00538461538 13693.8133333333 10572.43375 10256.8290909091 8515.27373333334 12316.1265454545 12065.7094117647 15071.5817142857 49668.61578125 19202.04 21015.0469178082 9404.36968019273 7129.91842105263 2138.2438 3001.21384615384 6980.35162757425 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M97T374 4.97427347371047 0.000117802926794744 0.00216450216450216 0.000822451906369246 0.00627572181209666 1 1 1 1.21930679882976 Sc:V_S 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 - -
M98T258 0.332351122466237 0.00211148470142874 0.0151515151515152 0.00673669623736709 0.0307768423697933 0.916666666666667 0.722222222222222 1 1.10046204598277 Sc:V_S 0.371690707015491 0.198320879175115 down 176 M98T258 98.0590770019497 98.0583184461522 98.0598105177115 258.217 246.043 263.242 29 26 4272 42401.3653783784 19538.7747272727 35093.9874444445 16975.7028571429 42011.9307868853 32634.6548717949 11744.5696071429 24408.1848205129 15791.5369615384 31250.0513387097 27202.5828888889 19196.564 13585.2015652174 13217.13705 25634.1875 16158.1761702127 17828.6485 32081.4116875 13372.26175 23226.3040370371 24921.5285633803 6837.60622222221 3744.45209999999 6207.69383333334 5614.83333333334 6382.19364285715 [M+NH4]+ 80.025 [M+H-H20]+ 115.068 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M995T484 40.0805765591695 1.50365135804599e-05 0.00216450216450216 0.000198857469252494 0.00627572181209666 1 1 1 2.07678593905851 Sc:V_S 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 - -
M99T32 0.316319402003079 0.000247868830145893 0.00216450216450216 0.00138244489375012 0.00627572181209666 1 1 1 1.14731703515775 Sc:V_S 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