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 RankMS3hmdb RankMS2kegg RankMS2biocyc RankMS2pubchem NumberMS1plantcyc MS1plantcycName MS1plantcycID NumberMS1kegg MS1keggName MS1keggID
M105T190 3.857149632 0.000315123 0.002164502 0.010320046 0.026073824 1 1 1 1.556772056 Vv:V_S 0.088416539 0.031070084 up 253 M105T190 105.0691697 105.0687041 105.0696104 189.85 186.509 207.236 26 24 83481 14504.58253 38062.20548 48557.59895 44395.25108 30403.70488 26285.0335 88490.1479 78000.9318 74642.988 91421.39958 88059.77789 78372.19168 71508.32842 82866.71842 5758.743529 8103.842336 7725.568385 5138.784158 5161.338553 9008.297895 254229.1941 310203.6076 89834.43105 67243.526 142162.7764 182557.2798 [M+H]+ 104.062 113 9 91 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Styrene C07083
M109T140 3.065755422 0.004151966 0.008658009 0.04024292 0.055991313 0.944444444 0.75 1 1.658213828 Vv:V_S 0.286497074 0.23715628 up 282 M109T140 109.0275768 109.0269431 109.0280548 139.7105 113.541 153.515 24 20 9610 55128.8925 107909.207 118737.7219 148024.6575 114072.7159 171155.782 40701.56833 37855.616 66260.12031 61954.77577 69605.5003 54260.32015 89190.61618 53477.74383 35373.00698 17182.47058 25789.56967 92503.54526 15613.85654 56604.623 18122.36579 19160.78022 17301.78331 21847.61192 16379.45871 12982.99116 13 5 41 TRUE FALSE 2 score{0.8787}adduct{(M+H)+}name{Quinone}labid{S0316};score{0.8027}adduct{(M+H-H2O)+}name{1,2,3-Benzenetriol}labid{n00212} 1 score{0.8277}adduct{(M+H)+}name{Quinone}labid{S0316} 1 2 Quinone;1,2,3-Benzenetriol HMDB03364;HMDB13674 Organooxygen compounds;Benzenoids C00472;C01108 106-51-4;87-66-1 4650;1057 1 1,2-benzoquinone CPD-385 2 p-Benzoquinone;o-Benzoquinone C00472;C02351
M111T278 3.194820564 0.000245985 0.002164502 0.009299179 0.026073824 1 1 1 1.446908218 Vv:V_S 0.851656379 0.067349543 up 299 M111T278 110.9746071 110.9736573 110.974945 277.985 276.014 279.957 22 22 23234 142546.2772 52428.32417 68964.17291 63606.43718 99013.06614 95324.66459 125007.2613 59248.1887 25874.589 28583.6413 18330.40592 35127.8727 41210.2152 5164.127647 63986.04069 32809.28417 52095.3347 74913.67417 52300.34291 97550.92452 23055.55783 4991.4016 3248.870912 5819.845059 2745.842512 3340.147478 [M+K]+ 72.0087 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M111T310 2.007256073 0.000858462 0.004329004 0.017048351 0.037313859 0.972222222 0.833333333 1 1.090451785 Vv:V_S 0.644275415 0.254646506 up 301 M111T310 110.9743776 110.9737678 110.9748135 310.077 307.574 318.939 15 14 6151 34682.52316 27611.05905 30212.06032 41757.3 42705.0765 43471.23916 64242.47251 67299.288 22049.973 12884.76514 21047.9755 41903.62038 43520.28986 6131.615261 40039.72661 46584.28654 43374.10096 40908.86788 21425.32356 37730.5553 14951.05 11178.29368 6442.773882 9744.895369 3634.286586 5322.36644 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M113T146 4.172631121 9.30E-05 0.002164502 0.005795576 0.026073824 1 1 1 2.362611881 Vv:V_S 0.169750194 2.92E-07 up 330 M113T146 113.0700708 113.0694112 113.0704956 145.655 140.002 173.391 26 26 28025 141438.1688 71130.51346 95675.038 60070.848 78946.23905 143929.6386 92475.01629 68706.55 64820.21305 66051.0465 62955.54758 57245.37263 56099.00694 52448.34581 22638.47361 18253.30405 21264.01325 21977.91563 19648.20275 23423.83614 63676.18235 76167.42588 74332.80843 30721.58438 57951.13894 72411.4736 [M+Na]+ 90.0788 21 13 150 TRUE FALSE 1 score{0.9674}adduct{(M+NH4)+}name{2(1H)-Pyridinone}labid{n00056} 0 1 1 2(1H)-Pyridinone HMDB13751 Organoheterocyclic compounds C02502 142-08-5 8871 0 - - 0 - -
M113T161 0.467321018 0.001108386 0.002164502 0.019391801 0.026073824 1 1 1 1.518308671 Vv:V_S 0.086897156 0.06256351 down 326 M113T161 113.0337786 113.0332607 113.0341689 161.2075 153.928 168.873 26 26 29301 40800.32537 57409.30463 53125.17353 89085.77106 85668.24315 55330.42085 138061.3704 140341.4336 140048.9818 135264.2506 153956.2269 126349.1574 117013.8573 119634.9516 119663.9608 111761.1481 126773.3678 80657.50022 157463.0516 115919.4195 295303.5417 232859.0676 102689.0332 154311.8574 107060.3838 136689.8036 [19][M]+ 33 3 157 TRUE FALSE 1 score{0.9848}adduct{(M+H)+}name{Uracil}labid{S0002} 0 1 1 Uracil HMDB00300 Organoheterocyclic compounds C00106 66-22-8 1174 1 uracil URACIL 2 Uracil;Maleic C00106;C18474
M114T159 3.205196559 0.000994715 0.002164502 0.018417109 0.026073824 1 1 1 1.605185496 Vv:V_S 0.395997238 1.27E-08 up 349 M114T159 114.0906333 114.0899502 114.0915626 158.8475 149.852 178.225 18 16 3434 16771.124 13243.06932 20282.07586 12637.13074 12680.62714 15060.13171 12622.1141 12491.08574 14336.71443 15196.98935 8531.317091 2869.532 10327.60884 6710.519812 7781.099447 10689.15943 7758.8168 9370.240435 4600.054 9996.869174 18932.35757 4750.409231 10831.43503 9102.476903 11813.44615 2443.4516 191 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 epsilon-Caprolactam;Cyclohex-2-enone;2,4-Hexadienal C06593;C02395;C19249
M1160T494_1 0.18628382 0.001040836 0.002164502 0.018970778 0.026073824 1 1 1 1.935183634 Vv:V_S 0.592967835 0.156357807 down 15414 M1160T494_1 1159.58123 1159.576986 1159.585476 494.41 491.758 496.827 13 13 1230 502.3276062 1874.5 574.5444444 3564.62625 1657.187 1504.726667 952.056 534.5698333 848.331 467.5061874 658.3720551 123.1113281 53.29092407 557.1266667 1055.823364 1231.423771 1507.66 990.1269231 1433.973333 1505.76975 0 0 0 0 0 0 [1598][M]2+ 144 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M121T176 0.069159041 0.000936978 0.002164502 0.017739214 0.026073824 1 1 1 2.892958921 Vv:V_S 0.560396007 1.05E-07 down 427 M121T176 121.0388178 121.0260106 121.0391252 176.018 168.853 180.622 29 26 30680 32287.6008 23813.42862 87102.78625 18470.14848 32912.3652 69779.96804 3107.3752 77826.4162 74326.77813 78029.16289 81986.28414 75737.48471 8516.251972 78819.87859 192227.2594 260144.9666 87930.74417 35347.05788 45168.2896 90715.96022 24211.94207 24085.94933 56595.58885 15600.42833 98229.65533 64760.19569 [M+H-H20]+ 138.044 9 11 145 TRUE FALSE 1 score{0.9325}adduct{(M+H-H2O)+}name{Urocanic acid}labid{S0242} 1 score{0.9299}adduct{(M+H-H2O)+}name{Urocanic acid}labid{S0242} 1 1 Urocanic acid HMDB00301 Organoheterocyclic compounds C00785 104-98-3 736715 0 - - 3 Urocanate;4-Nitroaniline;para-Benzoquinone C00785;C02126;C19345
M122T116 0.162346393 0.000264242 0.002164502 0.009439411 0.026073824 1 1 1 2.272268047 Vv:V_S 0.327290816 0.292190052 down 437 M122T116 122.0229166 122.0225027 122.0356386 116.4665 97.229 131.465 32 21 2993 1768.539713 1797.237824 1764.755979 1890.508001 620.4888889 1634.740932 9160.832741 5960.5845 13319.08217 8964.24276 14064.76271 7889.692917 15462.24571 14003.4191 15009.05756 4641.720955 23457.1687 6751.242 4981.877391 9449.509826 39710.56587 8750.873571 23359.06125 14684.2667 27171.66334 12055.47 [M+H]+ 121.015 71 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M123T237 3.025959731 0.000379096 0.002164502 0.011345315 0.026073824 1 1 1 1.802515663 Vv:V_S 0.139009336 0.087466332 up 458 M123T237 123.0544439 123.0534631 123.0550178 236.681 232.454 239.69 25 25 3556 19695.88286 8416.770732 11786.1844 10920.49073 15259.76348 19341.855 5846.3 6188.16 8546.131282 6689.8 7097.723516 6223.478947 6035.375556 6700.1606 3156.572 2384.436867 5476.294 4178.1 2024.408421 6592.356176 7245.17595 4436.611875 20343.46726 4861.45475 3512.03 3095.475308 [M+Na]+ 100.058 39 1 91 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M125T194 2.763048024 0.00043793 0.004329004 0.01216515 0.037313859 0.972222222 0.888888889 1 1.805279485 Vv:V_S 0.329326103 0.294817635 up 496 M125T194 125.0700351 125.0691397 125.070866 193.903 189.137 197.412 18 18 4983 20125.9905 7556.001571 14018.47939 13383.67333 11913.59565 22602.36316 8081.213121 8119.801462 4525.541176 12827.06456 7784.777286 6726.890368 5839.522615 6071.530588 3358.557333 4333.484978 7751.094545 3851.477219 3246.573199 5490.874333 7492.273598 8561.401645 7634.712128 8437.708328 10531.90444 8936.003794 [M+H-H20]+ 142.076 76 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M125T459 0.367392958 0.001377335 0.004329004 0.022243577 0.037313859 0.972222222 0.859722222 1 1.036475537 Vv:V_S 0.465249892 8.07E-07 down 489 M125T459 124.990233 124.9899328 124.9907846 459.405 448.366 466.478 13 13 26836 7072.92514 2869.34081 4889.546712 5230.950195 6186.365331 4706.716476 4975.555478 83006.75315 77000.784 52666.44158 78185.65833 59831.50407 39073.64855 45629.8407 6858.899841 3460.023605 3393.48056 5518.147252 5429.285741 4697.194795 85071.04571 106013.4991 89001.92114 134101.8095 59721.08727 70863.29333 [M+Na]+ 102.001 [M+H]+ 123.983 80 2 16 TRUE FALSE 0 0 1 0 - - - - - - 1 sulfoacetaldehyde SULFOACETALDEHYDE 1 Sulfoacetaldehyde C00593
M127T109 25.68642157 6.10E-05 0.002164502 0.005015487 0.026073824 1 1 1 3.658680449 Vv:V_S 0.064394222 0.012335238 up 528 M127T109 127.0857531 127.0851756 127.0982757 108.966 90.861 138.259 31 24 40081 148578.3054 87394.34064 109993.4229 83409.74119 68729.98261 228303.5357 57689.9382 54907.37562 52487.61286 52716.11314 51168.7125 49536.92091 46593.40364 44965.8 4887.121959 5167.698 7180.632857 549.36 4187.48627 3036.884919 24948.3621 19998.86955 11810.50548 23870.69416 10969.896 17513.02309 [36][M]+ 170 9 159 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 2-Aminophenol;4-Hydroxyaniline;Hydroxylaminobenzene;m-Aminophenol C01987;C02372;C02720;C05058
M127T58 2.063694822 0.003067171 0.002164502 0.033451515 0.026073824 1 1 1 1.232421865 Vv:V_S 0.148954337 0.147713619 up 527 M127T58 127.0857454 127.0853561 127.0864096 57.601 51.938 70.749 15 14 4884 45272.58795 34138.325 49457.58897 29322.95329 32420.47072 37548.50463 24013.81584 27182.54416 23080.81447 27231.28722 16052.23714 24499.41333 21047.44202 23010.25718 16008.87294 18242.99347 23447.12645 18127.97038 6370 20892.65244 3498.944 30894.09362 16722.51525 20700.02479 11409.20167 22054.75143 48 3 159 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 2-Aminophenol;4-Hydroxyaniline;Hydroxylaminobenzene;m-Aminophenol C01987;C02372;C02720;C05058
M128T110 3.937143384 0.000704948 0.002164502 0.015523052 0.026073824 1 1 1 1.728505605 Vv:V_S 0.215959022 2.88E-08 up 545 M128T110 128.0887235 128.0797698 128.0896496 109.5345 97.984 141.533 20 19 3095 10802.53455 7495.219 8581.507812 5808.678353 4197.628235 16272.10714 4578.277833 4008.37416 3482.411706 4331.876308 3325.248235 2737.441176 5621.513625 3880.192 4056.119495 3661.360345 4819.605891 1435.399 4154.959917 5289.861338 8807.376641 8435.9147 3473.074091 749.73 923.0049231 945.886 [36][M+1]+ 170 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M131T33 0.150929528 5.67E-05 0.002164502 0.004841918 0.026073824 1 1 1 2.548654002 Vv:V_S 0.399043165 0.124580546 down 607 M131T33 131.0677155 131.0664913 131.0694111 33.4305 31.742 40.587 22 21 6315 2901.933333 3061.299714 2206.872429 4713.860667 4912.671 3415.083333 4255.030273 4938.436444 3936.666667 4679.834634 8293.281723 3534.266 2202.930625 3740.136 5111.6 5301.710173 6023.553636 15609.72324 7159.708333 11674.9472 3209.690889 2196.324 10417.29773 2296.7994 9026.172122 4146.749837 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M132T224 2.999712039 0.005391236 0.004329004 0.046300044 0.037313859 0.972222222 0.833333333 1 1.327003403 Vv:V_S 0.098847596 0.064517189 up 632 M132T224 132.0800122 132.0793835 132.0803129 223.896 212.683 238.402 15 15 17429 7634.363132 10412.51105 11130.04793 5144.255597 4461.550194 10974.07964 32876.16104 38658.585 37781.07816 32537.72455 35266.775 32416.93571 37025.10918 40771.61438 2509.932113 3365.542342 3849.395676 3998.791899 1319.972451 791.34 81634.52008 130119.3559 56107.15937 68615.03429 65662.57358 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
M133T360 0.418139509 0.004909914 0.008658009 0.04411698 0.055991313 0.944444444 0.777777778 1 1.354426766 Vv:V_S 0.473158144 0.05234771 down 656 M133T360 133.1037238 133.1002072 133.1050532 360.015 344.861 362.654 18 17 2083 2177.028 2087.108182 4640.187561 3581.859 3806.862551 4790.096608 2379.98 2015.678667 2155.055667 5848.307259 6408.619883 3440.901176 3122.56 5438.93505 3198.215939 2054.061899 7848.533333 4262.333333 4506.999 5231.5809 4225.085808 4477.061469 6593.518667 417.6749268 4596.598125 4512.72619 [48][M+1]+ 51 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M133T69 3.501584678 0.005643867 0.002164502 0.047624364 0.026073824 1 1 1 1.750673928 Vv:V_S 0.333539782 4.58E-08 up 652 M133T69 133.0850499 133.0841996 133.085496 69.005 59.937 78.842 23 21 33511 220135.1284 193829.3646 271645.9562 123444.2767 180230.7393 137538.5036 86835.15498 128130.8379 100741.3122 76630.36154 60030.60243 33738.19531 99244.32756 99714.40035 63103.27091 16965.20595 110535.3501 55782.3864 43214.6571 119998.5548 63946.88392 69515.14621 42847.01909 53497.317 6336.894903 57172.25712 48 5 30 TRUE FALSE 0 0 1 0 - - - - - - 1 creatine CREATINE 5 1,1-Diethyl-2-hydroxy-2-nitrosohydrazine;(R)-2-Hydroxyisocaproate;Ethyl;6-Hydroxyhexanoic;Paraldehyde C13773;C03264;C03499;C06103;C07834
M134T304 4.183023245 6.85E-05 0.002164502 0.005259486 0.026073824 1 1 1 1.85206355 Vv:V_S 0.735948958 3.21E-08 up 658 M134T304 133.5196783 133.5185926 133.5205107 303.708 301.503 306.785 18 18 4101 12637.01086 6448.539526 6745.259412 10695.342 12061.38683 15472.3424 18843.02107 16161.36025 6292.332308 4606.339133 3461.332917 6831.457143 10813.51143 530.2974701 4343.424615 6113.211818 5352.530526 8886.137303 12357.07718 8265.230476 11118.3144 801.8218188 0 2207.48931 128.6739095 283.6552246 194 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M135T302 2.624346274 0.001934005 0.004329004 0.026184767 0.037313859 0.972222222 0.833333333 1 1.144219507 Vv:V_S 0.603859959 2.83E-08 up 675 M135T302 135.0326457 135.0245621 135.03344 302.198 298.301 309.493 26 24 16746 36550.14 50521.27871 22363.552 33758.045 48259.74945 53662.03423 70257.24123 68467.84793 32973.70677 20917.8438 16093.34682 37961.32938 40325.99529 7830.8975 36606.80829 30418.68231 33025.20785 35475.54286 50827.75814 32928.26667 18259.04 3045.067596 1431.04 6192.1275 1870.44 7263.987793 [52][M]2+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M135T57 0.037765485 0.001584445 0.002164502 0.023821374 0.026073824 1 1 1 3.18161172 Vv:V_S 0.276655398 0.023595661 down 679 M135T57 135.0435148 135.0424032 135.0475678 56.758 48.447 63.957 21 18 11375 1029.42 1886.184 6125.826489 3493.552412 1277.3184 1841.137833 10992.09833 21640.171 24295.35243 24292.19161 19677.78841 14609.3145 18024.58486 26533.48259 30389.24039 7005.69161 159974.6208 166608.9501 16811.78843 22594.09096 9574.546072 11917.67647 8685.4791 9218.755639 4108.303125 8485.462483 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 - -
M136T302 3.721323773 0.00172711 0.008658009 0.024762968 0.055991313 0.944444444 0.75 1 1.59320993 Vv:V_S 0.703747223 0.165566653 up 687 M136T302 135.5344982 135.5338015 135.5356771 302.037 300.835 303.797 17 17 2734 5906.055 6070.87925 1636.745985 5691.475714 7312.541667 9422.134154 9821.618182 8327.797769 2553.398167 2427.668 1832.017365 4082.01875 6063.061091 893.7005208 3247.4334 5529.646667 3342.638889 4807.922574 5004.921857 3076.152286 1620.1176 517.6692166 0 702.0842658 695.3772888 0 [52][M+1]2+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M138T155 4.246686458 0.000236389 0.002164502 0.00909631 0.026073824 1 1 1 2.001465184 Vv:V_S 0.753241907 2.98E-07 up 751 M138T155 138.1270491 138.1249656 138.1358573 155.225 137.412 193.294 24 17 2941 5830.391095 8675.341435 6206.623 4207.135562 7598.751542 2666.304214 5082.6248 2400.257143 3660.5985 14520.38999 5807.303889 2433.880556 10339.84097 2552.094667 10679.54424 3823.081429 5478.885581 11838.90618 5570.1 9243.6552 14280.10047 15852.00245 11443.60549 2805.578 10444.18372 4500.004364 117 2 78 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 6 Cumene;Mesitylene;1,2,3-Trimethylbenzene;3-Ethyltoluene;1,2,4-Trimethylbenzene;2-Ethyltoluene C14396;C14508;C14518;C14522;C14533;C14572
M138T302_1 0.453824631 0.000705053 0.002164502 0.015523052 0.026073824 1 1 1 1.509662322 Vv:V_S 0.311911487 0.074695882 down 731 M138T302_1 137.6236607 137.6219841 137.6264633 302.2345 299.551 304.035 22 22 6493 15525.44941 21498.02308 33438.83444 14124.84943 13682.39385 12583.56508 14500.04143 13072.33944 19493.84408 23180.57263 24070.38569 17189.60375 9834.149 12651.59747 16757.65 16840.24 21464.20706 20937.65823 14757.01083 27565.36842 5613.446571 6357.712308 6662.518571 13239.37 5847.231 11469.44141 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M139T68 7.874356808 0.000247794 0.002164502 0.009307694 0.026073824 1 1 1 2.520944797 Vv:V_S 0.419972521 3.47E-07 up 769 M139T68 139.093811 139.0931831 139.0950605 68.445 41.426 79.063 23 20 3076 17564.51621 17412.33783 10865.88563 5043.254143 27566.21167 15676.62088 20201.505 17439.12859 26527.02501 25930.97959 8713.455143 5908.323556 25773.6436 22461.26797 17766.81141 3830.864267 2581.506857 29152.59328 18678.32231 5059.428571 10019.81933 17938.10483 22894.44685 18126.70397 8999.517375 3180.073 [M+H]+ 138.087 48 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M140T184 2.744954166 0.001073401 0.002164502 0.019100254 0.026073824 1 1 1 1.575197876 Vv:V_S 0.903307499 0.181162436 up 778 M140T184 140.0011593 140.0006298 140.0015095 183.633 172.213 188.109 17 17 20614 145184.4978 47960.17163 46488.37551 58327.73231 110920.3349 164176.7435 296696.6874 190459.9109 47101.96345 33824.094 37122.04971 103443.1924 116976.1831 13416.16482 62318.45053 59147.29638 46004.40926 118537.3162 137048.929 67963.6048 43289.26875 20730.205 10985.47696 24080.4502 7488.615926 11580.42473 [M+CH3CN+Na]+ 75.9851 [M+CH3CN+H]+ 97.9671 167 9 42 TRUE FALSE 0 0 1 0 - - - - - - 1 sulfate SULFATE 1 Sulfate C00059
M141T236 3.353174625 0.000795892 0.002164502 0.0164127 0.026073824 1 1 1 1.767171468 Vv:V_S 0.075550502 0.060997308 up 802 M141T236 141.06496 141.0643997 141.0707235 236.472 223.723 239.06 27 26 38701 240233.0088 84689.17586 140339.0025 112617.3898 151272.6727 228378.6 81818.45778 70059.72586 69927.36743 80137.496 69145.8765 65088.65571 73616.353 75369.76364 40595.2 25337.03529 54936.03795 47931.07 16636.04952 82966.51826 115195.4707 50229.59514 10104.07219 50393.11619 22525.91972 28203.0918 [58][M]+ 39 13 61 TRUE FALSE 0 0 1 0 - - - - - - 3 5-(hydroxymethyl)-2-methyl-4(1H)-pyrimidinone;nicotinate;picolinate CPD-15778;NIACINE;PICOLINATE 7 Methylimidazoleacetic;4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol;Dihydrourocanate;Nicotinate;Nitrobenzene;Isonicotinic;Picolinic C05828;C13693;C20522;C00253;C06813;C07446;C10164
M141T359 2.522205548 0.000291405 0.002164502 0.009873355 0.026073824 1 1 1 1.245013337 Vv:V_S 0.184302661 3.96E-08 up 796 M141T359 140.9938714 140.9928278 140.9951943 358.9115 356.804 364.194 24 24 7071 30022.37333 22181.18857 26664.07059 36209.37792 26126.95245 23356.10611 19147.53225 18433.197 17488.8176 15420.7025 14909.44 16545.228 13517.306 9446.475 13193.217 5215.779 12004.29176 10107.045 7497.715556 10575.925 7240.965455 2025.631429 2283.6125 663.8348571 3153.625717 4530.813363 12 0 0 FALSE FALSE 0 0 1 0 - - - - - - 7 acetyl phosphate;phosphonoacetate;succinate semialdehyde;(S)-methylmalonate-semialdehyde;2-oxobutanoate;(R)-methylmalonate-semialdehyde;acetoacetate ACETYL-P;CPD-764;SUCC-S-ALD;CH3-MALONATE-S-ALD;2-OXOBUTANOATE;CPD-12177;3-KETOBUTYRATE 8 Acetyl;Phosphonoacetate;2-Oxobutanoate;Acetoacetate;Succinate;2-Methyl-3-oxopropanoate;(S)-Methylmalonate;(R)-Methylmalonate C00227;C05682;C00109;C00164;C00232;C00349;C06002;C21030
M141T422 6.231132637 2.66E-06 0.002164502 0.00183902 0.026073824 1 1 1 2.168170737 Vv:V_S 0.336351046 0.277756437 up 804 M141T422 141.0650423 141.0642989 141.0658755 421.741 417.667 423.946 19 19 8544 17931.29538 31423.7 33947.81378 29771.7002 30043.56247 14219.67916 13392.72622 12996.56222 9886.686304 7049.575933 17685.43726 8766.2625 9904.219722 6719.265 4553.6918 3207.68 4359.211111 4077.217806 1883.010561 2608.782 1438.910382 1963.933784 512.64 1136.75634 2328.729651 2813.732293 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 5-(hydroxymethyl)-2-methyl-4(1H)-pyrimidinone;nicotinate;picolinate CPD-15778;NIACINE;PICOLINATE 7 Methylimidazoleacetic;4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol;Dihydrourocanate;Nicotinate;Nitrobenzene;Isonicotinic;Picolinic C05828;C13693;C20522;C00253;C06813;C07446;C10164
M142T236 3.68937894 0.000299689 0.002164502 0.00995462 0.026073824 1 1 1 1.931731596 Vv:V_S 0.193958515 1.75E-08 up 825 M142T236 142.0678851 142.0634916 142.0691032 236.4645 212.683 255.272 28 24 3758 18174.75405 6969.650842 14033.7 9415.522059 14056.42435 18567.01636 7072.7148 5696.384333 5447.561235 6458.204762 5285.591667 3355.758125 6360.312 6337.372125 3596.792727 6272.670791 4282.940366 4088.282632 3175.721956 6619.685714 7941.960882 10308.78795 6520.152 6629.569167 7126.636364 6359.523 [58][M+1]+ 39 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M142T410 4.421394729 0.004827079 0.004329004 0.043772124 0.037313859 0.972222222 0.888888889 1 2.14337913 Vv:V_S 0.200036152 0.188746766 up 833 M142T410 142.096074 142.0849505 142.0974446 409.755 397.42 415.946 15 15 2572 12129.24067 3633.157931 6684.054 13536.14277 24647.75667 25095.56037 7071.476786 5637.304062 7128.247368 3774.703769 7287.327826 5875.98 6444.126029 7441.011301 4267.681047 1178.4357 6432.337646 2508.03175 3184.825728 1069.461 4631.19475 4113.861405 4845.048 5048.923741 4725.174782 3817.174915 [M+CH3CN+H]+ 100.056 [M+K]+ 103.135 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M142T485 0.191817448 0.00072053 0.002164502 0.015716654 0.026073824 1 1 1 2.110924597 Vv:V_S 0.482890266 2.93E-08 down 821 M142T485 142.0340438 142.0333957 142.0349517 485.07 477.821 507.911 21 18 6027 22161.51 24395.91491 20555.05565 33638.05241 68428.40551 53827.87486 55819.11325 69848.47123 44380.3199 47598.70104 95711.25257 131852.6501 42730.87813 122150.1816 63189.94053 29928.63431 28740.39937 51715.90331 45471.28399 42630.32978 51350.34 58813.52129 149686.3573 44164.32149 123437.8877 178040.3683 132 6 18 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M143T194 4.928070264 0.000146847 0.002164502 0.007248272 0.026073824 1 1 1 2.141508833 Vv:V_S 0.166290466 0.143101265 up 851 M143T194 143.0807343 143.0802201 143.0829597 194.3175 190.113 200.689 26 26 32063 157082.4529 64852.516 94707.533 99180.9 96525.59783 183261.9545 52352.09617 48505.84473 45888.1344 62462.38295 54647.64977 45337.18238 34683.42857 44781.09471 26850.93277 17051.85295 23501.40226 18497.19754 5699.327611 33556.464 12870.51429 9244.539474 5547.9393 18790.15904 21626.61136 21108.62161 [M+H]+ 142.076 [M+H-2H2O]+ 178.095 76 8 366 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Streptamine;2-epi-Streptamine C01854;C17574
M146T309 3.371310109 0.004567374 0.008658009 0.042568476 0.055991313 0.944444444 0.75 1 1.587978705 Vv:V_S 0.635563489 0.078127048 up 909 M146T309 146.0223665 146.021026 146.0272003 309.354 307.089 318.024 17 17 5678 18329.31529 26980.91636 13932.06737 24002.41476 32934.70464 21699.0516 49403.75445 25844.84713 16566.24896 14954.37557 7946.998667 24510.54154 35103.1156 5305.599618 25152.19481 7839.07 32012.8898 25155.21524 33279.96183 32224.68342 33896.36359 11423.7268 4505.949571 1493.86 1792.795981 5502.885801 [M+2Na-H]+ 101.045 [M+K]+ 107.055 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M147T184 0.188646257 0.000998407 0.002164502 0.018427425 0.026073824 1 1 1 1.809326806 Vv:V_S 0.20631544 0.206910453 down 932 M147T184 147.0432578 147.0426863 147.0438445 184.0235 182.38 199.135 16 14 43002 8167.601641 8026.181187 11600.77318 8340.486277 7763.289259 6479.434121 93811.27155 102323.7135 102282.9639 53851.4766 119701.9692 105997.5829 87280.84459 88363.51714 45352.64212 67402.02679 22878.00516 22046.4835 16020.92131 80774.54304 51631.22491 97085.40288 229928.4684 240444.7467 237210.6489 276176.6444 167 11 191 TRUE FALSE 2 score{0.9002}adduct{(M+H-H2O)+}name{trans-3-Hydroxycinnamic acid}labid{n00503};score{0.8959}adduct{(M+H-H2O)+}name{4-Hydroxycinnamic acid}labid{L0258} 2 score{0.9}adduct{(M+H-H2O)+}name{trans-3-Hydroxycinnamic acid}labid{n00503};score{0.8958}adduct{(M+H-H2O)+}name{4-Hydroxycinnamic acid}labid{L0258} 1 2 trans-3-Hydroxycinnamic acid;4-Hydroxycinnamic acid HMDB01713;HMDB02035 Phenylpropanoids and polyketides;Phenylpropanoids and polyketides C12621;C00811 588-30-7;7400-08-0 637541;637542 1 coumarin COUMARIN 1 Coumarin C05851
M147T232 0.445174323 0.004794617 0.002164502 0.043693494 0.026073824 1 1 1 1.138904471 Vv:V_S 0.067911699 0.027464085 down 938 M147T232 147.0579738 147.0569876 147.0586556 232.159 221.253 234.408 18 18 13537 29714.74786 19126.71765 24254.15073 17936.9355 32935.9428 19731.70135 24870.95133 26753.328 27073.4955 25400.60419 27694.1045 23624.53659 22949.81576 24686.912 40151.47765 40473.58185 42242.25455 25054.848 72864.86018 34318.11833 13982.60356 13992.56852 9594.9413 14666.53166 15778.5264 4161.415824 [M+K]+ 108.085 106 4 66 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M147T33 0.22338584 0.002202388 0.002164502 0.027859274 0.026073824 1 1 1 2.014177468 Vv:V_S 0.506988273 2.25E-08 down 948 M147T33 147.0796125 147.0788218 147.0805218 32.629 30.769 43.213 26 24 5810 7678.414706 12849.10425 8758.189722 13124.78646 15470.00579 12838.88682 9646.3045 8679.411692 8636.060471 18102.8176 27210.59675 27770.12803 10658.97625 16961.84471 22071.92141 17073.69993 13743.65333 29556.81061 22339.044 11616.11767 25467.35826 28495.49925 34490.11034 33399.92246 16721.93824 30528.48667 [M+H]+ 146.068 2 1 102 TRUE TRUE 3 score{1}adduct{(M+H)+}name{Ala-Gly}labid{n00339};score{0.9924}adduct{(M+H-H2O)+}name{Benzeneacetic acid, .alpha.-ethyl-}labid{n00501};score{0.9528}adduct{(M+NH4)+}name{L-Pyroglutamic acid}labid{S0010} 0 1 3 Ala-Gly;Benzeneacetic acid, .alpha.-ethyl-;L-Pyroglutamic acid HMDB06899;-;HMDB00267 Organic acids and derivatives;-;Organic acids and derivatives -;-;C01879 687-69-4;-;98-79-3 79094;-;7405 1 (R)-3-ureido-isobutanoate 3-UREIDO-ISOBUTYRATE 6 L-Glutamine;Glutamine;D-Glutamine;3-Ureidoisobutyrate;Isoglutamine;(R)-3-Ureidoisobutyrate C00064;C00303;C00819;C05100;C16673;C21029
M148T113 0.455702508 0.005926797 0.008658009 0.048967924 0.055991313 0.944444444 0.777777778 1 1.16259832 Vv:V_S 0.174032567 1.41E-08 down 965 M148T113 148.0596253 148.0594104 148.060154 113.158 106.173 126.985 26 24 21329 36927.46189 36068.81163 32687.40037 52261.91667 48733.05095 51989.88795 43187.84267 45921.1104 49629.01175 51991.218 57309.08853 51179.08655 48358.712 68810.5725 61880.35995 33547.0491 137337.652 58671.37763 50476.50658 74499.99894 20976.1335 20664.40071 30758.02582 9883.289098 23641.10443 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
M148T408_1 2.742544825 0.000235807 0.002164502 0.00909631 0.026073824 1 1 1 1.804947756 Vv:V_S 0.360081642 2.60E-08 up 957 M148T408_1 147.5986659 147.5968089 147.6035431 408.449 402.053 409.632 18 18 4324 8112.152125 8538.88 6353.671076 3042.885933 8478.139792 5078.028571 11480.9695 9644.852909 12341.88171 12585.8237 6878.811 5609.140333 12582.71674 4079.7995 9086.477143 5822.954308 2758.032 7941.825769 6493.51 7687.94625 14865.46875 10354.79329 3934.795834 11956.71273 7396.959556 7409.134615 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M148T58 5.228021575 0.003741774 0.002164502 0.037910574 0.026073824 1 1 1 2.027104573 Vv:V_S 0.484687858 0.254101465 up 974 M148T58 148.096035 148.0950855 148.09663 57.7 47.742 72.923 29 21 107859 246389.8944 287324.5344 870972.6407 324727.4646 419909.6406 176693.6737 284298.9014 107244.3086 130216.8386 113799.1838 98510.63193 87644.95814 90480.62763 106871.5195 20891.33937 11980.76051 95927.42752 103241.0137 23521.41964 123637.5904 6494.38231 13521.65848 16027.21667 18338.80944 14144.9804 14805.3208 48 14 297 TRUE FALSE 0 0 1 0 - - - - - - 6 N-hydroxy-L-isoleucine;(R)-pantolactone;(S)-3-methyl-2-oxopentanoate;6-oxohexanoate;4-methyl-2-oxopentanoate;2-oxohexanoate CPD-10271;PANTOYL-LACTONE;2-KETO-3-METHYL-VALERATE;6-OXO-HEXANOATE;2K-4CH3-PENTANOATE;2-OXOHEXANOATE 17 Fagomine;N-Hydroxy-L-isoleucine;(4S)-4-Hydroxy-L-isoleucine;4-Methyl-2-oxopentanoate;(S)-3-Methyl-2-oxopentanoic;2-Oxohexanoic;(R)-Pantolactone;3-Oxohexanoic;5-Oxohexanoic;6-Hydroxyhexan-6-olide;3-Methyl-2-oxopentanoate;beta-Ketoisocaproate;Ethyl;(3R)-3-Methyl-2-oxopentanoic;Adipate;1-Oxa-2-oxo-3-hydroxycycloheptane;2-Hydroxyethyl C10144;C20310;C20802;C00233;C00671;C00902;C01012;C02122;C02129;C03241;C03465;C03467;C03500;C06008;C06102;C12314;C14530
M149T304 3.110940788 2.25E-05 0.002164502 0.003677091 0.026073824 1 1 1 1.540958599 Vv:V_S 0.859347508 0.177538361 up 980 M149T304 148.5250975 148.5241684 148.5258589 304.004 302.204 307.465 16 16 7177 25157.67673 16672.52235 11818.73438 9959.468824 18621.57942 20086.56649 36887.57829 26208 7587.9468 5115.701176 5667.3396 12679.47716 17287.23477 554.8536736 12631.8111 12025.77316 11969.09275 17324.32065 22600.14071 15644.6686 13808.97086 918.2259396 0 632.2258175 0 1193.241706 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M149T35 0.451052405 0.000420216 0.002164502 0.011933537 0.026073824 1 1 1 1.334686857 Vv:V_S 0.584878552 8.02E-09 down 994 M149T35 149.0587393 149.0580854 149.0604172 34.688 30.218 51.855 32 26 7184 8168.67 11329.01979 9208.5755 6381.54087 11492.61353 8310.828125 19562.6375 10386.4062 5803.571625 5653.12 7321.777071 8012.648 5922.65125 19935.45729 11806.42594 9841.129412 14199.05237 10000.272 13617.76263 9362.936471 44998.86702 27890.72612 32337.536 21298.02278 21178.39477 38649.03159 [M+K]+ 110.09 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M150T479 2.266497071 0.004208697 0.008658009 0.040492344 0.055991313 0.944444444 0.75 1 1.055157881 Vv:V_S 0.496918664 0.129412638 up 1006 M150T479 150.0391745 150.0387648 150.0397091 478.843 473.766 488.91 26 26 25279 56626.64857 29645.89091 59775.9476 59523.46467 102381.6149 110987.43 175205.334 297512.7158 272697.7074 326480.3979 175833.8449 495930.832 564137.0036 151322.4732 69334.30295 50342.768 84482.69146 68033.1864 49752.35608 95405.23148 389493.846 313272.462 284647.8015 248529.7686 194875.4234 269637.1272 [M+CH3CN+H]+ 108.005 [M+H-H20]+ 167.048 120 21 29 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M151T79 4.033192847 0.005183072 0.004329004 0.045172263 0.037313859 0.972222222 0.833333333 1 1.726376349 Vv:V_S 0.371893842 0.114580267 up 1032 M151T79 151.0576705 151.0566157 151.0587595 79.356 67.46 91.913 16 16 4375 12932.86536 10554.82122 39621.79683 10106.50678 10331.11172 22418.52352 14323.13475 24157.94467 21206.35202 10170.95045 12391.34857 23798.20831 26282.31026 10405.16129 3676.394118 4830.35936 2160.287077 12598.26222 6525.246922 16615.77713 50065.25511 4976.682 1488.014 4069.002619 4887.513739 497.4992 172 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M152T243 2.147175583 0.003309413 0.004329004 0.035022816 0.037313859 0.972222222 0.833333333 1 1.051220652 Vv:V_S 0.085421617 0.041780447 up 1053 M152T243 152.0560028 152.0555558 152.0565726 242.844 240.903 244.75 26 26 324071 812841.827 991275.5645 1639269.155 1416136.532 2387328.435 1211587.271 765063.8812 644398.502 670222.6911 671433.2262 603041.4922 574997.4422 577692.16 619593.6923 636074.0352 482092.1333 602995.8675 623403.8047 306624.1642 896273.9663 575230.6974 294262.2025 112983.7108 280234.0538 178325.4 210689.2888 [77][M]+ 62 25 730 TRUE FALSE 0 0 1 0 - - - - - - 4 guanine;isoguanine;L-threo-tetruronate;(S)-malate GUANINE;CPD0-2461;CPD-13061;MAL 5 Guanine;(S)-Malate;(R)-Malate;Malate;3-Dehydro-L-threonate C00242;C00149;C00497;C00711;C03064
M152T278 0.266154252 0.002313492 0.004329004 0.028752356 0.037313859 0.972222222 0.833333333 1 1.942941046 Vv:V_S 0.330355087 3.18E-07 down 1054 M152T278 152.0558723 152.0554042 152.0563673 277.7905 273.955 279.336 20 20 118946 74775.08102 105838.0908 52099.04552 156959.8949 28037.86425 49238.18947 180725.8259 215719.8273 286881.8185 416357.1196 410029.0815 205329.5178 238922.46 318531.2445 149997.2884 122622.15 424187.6357 100446.1163 133274.2902 284416.8245 648262.0922 627632.414 125663.5103 405387.109 98116.20303 245853.366 [78][M]+ 45 16 312 TRUE FALSE 1 score{0.9007}adduct{(M+H)+}name{2-Hydroxyadenine}labid{S0183} 1 score{0.8779}adduct{(M+H)+}name{2-Hydroxyadenine}labid{S0183} 1 1 2-Hydroxyadenine HMDB00403 Organoheterocyclic compounds - 3373-53-3 76900 4 guanine;isoguanine;L-threo-tetruronate;(S)-malate GUANINE;CPD0-2461;CPD-13061;MAL 5 Guanine;(S)-Malate;(R)-Malate;Malate;3-Dehydro-L-threonate C00242;C00149;C00497;C00711;C03064
M152T279 3.005164743 9.84E-05 0.002164502 0.005994335 0.026073824 1 1 1 1.389900755 Vv:V_S 0.878064876 0.287071359 up 1045 M152T279 152.001226 152.0004541 152.0032872 278.525 275.693 279.987 23 23 14012 74417.28017 35465.17575 41190.918 40172.85887 50192.2225 84496.05951 98026.60686 51046.41259 15096.8312 29239.56332 10487.91884 25137.29132 32589.16697 4438.788 33252.80965 30117.27429 37771.0697 54732.02561 36005.68762 68477.21116 28181.69089 7894.26 3629.934434 7012.842 732.3674316 5248.620379 [M+K]+ 113.036 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M152T310 2.140936009 0.002486185 0.002164502 0.030044039 0.026073824 1 1 1 1.205598006 Vv:V_S 0.427204931 0.049779436 up 1050 M152T310 152.0223593 152.0199531 152.023281 309.879 294.732 319.957 32 24 8527 33667.12588 34226.817 21593.19338 25968.94139 36234.429 59571.61482 37024.98512 35991.43839 24584.94171 25159.96679 22916.10189 53713.07193 43640.92217 10354.73889 14119.04709 28553.74256 29154.05294 30704.7 28202.02894 26022.78356 62782.41419 15043.41922 2857.68 9084.622143 7573.517456 7813.79676 [M+2Na-H]+ 107.055 105 6 6 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M153T243_1 2.233561345 0.002429558 0.004329004 0.02963103 0.037313859 0.972222222 0.833333333 1 1.142328559 Vv:V_S 0.12107972 0.073456681 up 1078 M153T243_1 153.0588776 153.0529244 153.0595019 242.915 231.03 245.36 25 24 18516 51612.62686 65588.46686 115286.814 95579.1584 145267.9375 79393.56622 54899.09247 42965.384 41851.64518 43203.80591 35880.453 40806.79241 42016.886 48006.2286 46359.55636 32489.20192 43179.3967 40428.21213 22145.21318 56479.8 37207.35369 51706.48091 8553.42 22249.91711 25750.27956 15314.18071 [77][M+1]+ 62 1 48 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M154T410 2.737503224 0.001509296 0.002164502 0.023195807 0.026073824 1 1 1 1.401541494 Vv:V_S 0.308432012 0.240202047 up 1104 M154T410 154.0966645 154.0948374 154.0986092 410.384 409.442 423.155 21 20 6751 25764.50727 9543.930833 11725.545 27924.00133 22648.15625 19823.39474 6173.6217 4775.042182 10230.056 6785.768588 7991.68 10359.312 8366.190417 12053.3408 5379.318 4348.686923 10934.89867 5429.247882 7231.89 12670.006 5516.293312 3378.070374 2375.955185 3848.118654 3555.317726 3321.268016 [M+H]+ 153.084 111 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M155T263 2.654718556 0.002375432 0.004329004 0.029152352 0.037313859 0.972222222 0.888888889 1 1.456561775 Vv:V_S 0.650974125 0.213785906 up 1115 M155T263 155.0276297 155.0175071 155.0285029 262.629 260.71 264.124 19 19 15037 42121.98132 24277.30132 11924.74525 20681.64375 37578.68972 50821.71548 84635.02174 80897.75878 23459.12112 16802.36087 11533.651 44303.7144 55853.202 24601.34954 49229.16787 20592.94154 23655.58 39728.808 57880.95692 19466.891 36606.23407 6940.197 6472.468571 19013.83594 9425.910974 19229.45215 [M+H-2H2O]+ 190.036 19 3 130 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Nitroquinoline C03474
M155T278 2.576163276 5.15E-05 0.002164502 0.004740242 0.026073824 1 1 1 1.130763134 Vv:V_S 0.573116473 0.182417768 up 1114 M155T278 155.0276371 155.017397 155.0282936 277.848 273.86 279.254 23 23 22722 151910.1321 64363.56762 78926.25329 71732.34705 115742.7907 108890.2607 123376.1946 93572.82 28040.21157 34881.79965 21821.90143 54087.07239 69398.68289 45761.145 82355.10981 62379.57495 60665.42318 95145.2775 78911.01009 116758.8955 40822.37775 10567.85133 3770.13041 23793.67261 6512.757843 20811.2625 [80][M]2+ 45 2 43 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M156T108 3.134441079 0.003576627 0.004329004 0.036852028 0.037313859 0.972222222 0.859722222 1 1.600330278 Vv:V_S 0.816673544 0.210308183 up 1139 M156T108 156.0536522 156.0496025 156.0541568 107.882 100.019 124.885 19 18 9199 40816.42105 27571.95545 37074.96684 31916.77277 82392.72902 66056.09471 103048.7422 56607.31955 23043.555 18158.87061 31904.92915 36623.89573 26133.45597 911.95 18875.62914 6655.090038 10570.24436 40432.57465 15447.12829 19605.65812 16438.88004 13676.71549 83871.18315 13221.42762 13588.08094 31746.94805 147 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-Aminobenzimidazole C10901
M156T278 2.33239149 0.000548113 0.002164502 0.013595278 0.026073824 1 1 1 1.282126809 Vv:V_S 0.585616139 0.103856564 up 1132 M156T278 155.5290369 155.5283822 155.5299305 278.136 276.382 279.736 17 17 3914 19281.89574 5075.314286 12689.50154 9268.8705 9349.567143 14571.76111 14046.622 10127.60771 4047.413667 3970.090667 3505.561889 8317.5504 8763.025632 1984.291701 8954.711075 5337.586823 7899.978856 12130.56 9792.497 12161.51647 6077.274667 1495.165963 0 1570.348 0 0 [80][M+1]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M157T302 2.761950551 0.000504624 0.002164502 0.012841707 0.026073824 1 1 1 1.121550983 Vv:V_S 0.655178281 2.89E-08 up 1159 M157T302 157.0281208 157.0274468 157.0284708 302.281 300.445 305.427 25 25 214938 535891.4784 610692.69 317950.4593 493755.7371 635699.8124 740776.5736 1039379.422 862263.0965 405615.8888 282121.5612 219565.0271 529593.9332 524223.3235 52206.75714 441389.5584 403227.9792 428811.4241 556841.9278 613792.4716 471857.2075 229319.6877 27475.904 7866.1822 40408.98722 10303.88047 10394.184 [85][M]+ 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 S,S-Dimethyl-beta-propiothetin C04022
M158T302 2.640321428 0.000790012 0.004329004 0.01635388 0.037313859 0.972222222 0.874305556 1 1.016097509 Vv:V_S 0.712287242 2.67E-08 up 1181 M158T302 157.5296895 157.5282897 157.5301234 302.372 300.835 305.427 22 22 48301 84676.0732 100195.8237 54629.61363 79022.08559 117307.34 118837.3702 210061.2528 156665.1563 70935.06953 48688.32712 38519.6526 90088.44 93798.54293 9132.3916 84363.984 74003.30824 67770.27553 96317.54794 102945.42 76891.221 35125.95636 3410.945971 670.1188293 6316.377143 1623.582866 1683.404317 [M+Na]+ 134.54 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M158T303 2.493488524 0.000259396 0.002164502 0.009383749 0.026073824 1 1 1 1.157950125 Vv:V_S 0.613794606 0.14633098 up 1186 M158T303 158.029704 158.0226871 158.0306947 302.737 301.296 321.427 19 18 5810 16326.22132 16750.94777 9437.336615 12500.35422 13877.13369 20177.55287 24406.07956 24358.488 9498.979385 6588.547714 5490.0551 11869.7444 13974.95853 4383.73199 11879.86133 9531.205263 13191.57739 12593.22267 16814.8935 14898.32369 4877.258182 1559.106 865.0172307 2909.852389 2629.735742 1865.615295 [85][M+1]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M158T64 5.981476971 0.001047848 0.002164502 0.018970778 0.026073824 1 1 1 1.88587148 Vv:V_S 0.320518218 0.263930034 up 1209 M158T64 158.1167858 158.115905 158.1217739 63.849 50.643 77.143 27 23 22350 66356.358 111248.9026 43516.95632 29799.172 80140.0094 186040.7819 23996.27116 55776.56641 33189.49329 42214.13407 43726.478 35310.35437 20875.68686 27626.52244 9042.732632 8851.646538 18746.84035 13004.04875 11799.01667 10280.21596 1056.125 9443.455383 83684.17312 6696.867072 3187.041 5051.855172 48 5 95 TRUE FALSE 0 0 1 0 - - - - - - 1 histidinal HISTIDINAL 7 Homostachydrine;Lentiginosine;Tranexamic;cis-1,2-Dihydro-3-ethylcatechol;2-Propyl-2,4-pentadienoic;7-Hydroxy-6-methylhepta-3,5-dienal;4-Vinylcyclohexene C08283;C10155;C12535;C06727;C16656;C18011;C19311
M159T236 2.912425617 0.001156541 0.002164502 0.019966888 0.026073824 1 1 1 1.526040147 Vv:V_S 0.1140937 0.065307516 up 1225 M159T236 159.0757615 159.0752766 159.0766711 236.279 234.124 239.69 26 26 25308 190242.609 70034.19816 115124.85 88670.1475 121885.5858 151124.688 70611.22764 57374.83252 56153.60229 53872.575 45980.0775 52221.55527 51398.68714 55727.9196 36242.59169 16760.00587 50091.20713 41005.38615 23536.23539 71628.0352 74485.20556 40304.952 6049.200409 35524.59096 11620.8404 19881.21472 39 12 317 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 4-Methylene-L-glutamine;5-Hydroxyectoine;2-Aminomuconate;6-Oxo-1,4,5,6-tetrahydronicotinate;Gentianaine C01109;C16432;C03824;C04226;C09960
M160T144 9.062150261 2.23E-05 0.002164502 0.003677091 0.026073824 1 1 1 2.383171101 Vv:V_S 0.653221344 2.91E-08 up 1246 M160T144 160.0597014 160.0592449 160.0601323 143.93 119.208 154.527 27 23 43264 140961.942 139790.7764 245418.7679 71715.51689 224834.1558 156578.6828 44707.82168 55417.64206 98275.06166 88590.10031 45674.93116 48233.21139 211286.7517 90471.46667 49954.18971 58669.47701 50076.82186 152438.7912 109161.9329 79945.08845 79028.325 71827.24002 37493.79016 30715.547 17872.32743 15217.85829 [M+H-H20]+ 177.065 22 1 51 TRUE TRUE 0 0 1 0 - - - - - - 1 6-methyl-H2-pterin CPD0-1715 4 4-Hydroxy-4-methylglutamate;3-Keto-scyllo-inosamine;(2Z,4S,5R)-2-Amino-4,5,6-trihydroxyhex-2-enoate;(4S,5R)-4,5,6-Trihydroxy-2-iminohexanoate C06034;C17576;C20844;C20845
M160T261 37.1208044 0.001217492 0.002164502 0.020654664 0.026073824 1 1 1 2.918862222 Vv:V_S 1.263790838 0.008329254 up 1248 M160T261 160.0598064 160.0591133 160.0605784 260.7335 255.231 263.27 14 14 575814 20661.92633 23455.56725 20748.84257 119669.585 18254.6716 41020.56992 11720.85643 14010.77572 12667.33382 12053.344 12083.98533 191619.8331 308768.4437 175100.0739 10132.02731 9294.416183 7147.091851 12686.60965 10249.87392 13159.23833 17843.45063 17984.68745 10635.744 1332943.941 17637.08521 5879.6775 42 1 62 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
M161T156 6.715851231 0.001877977 0.004329004 0.025991817 0.037313859 0.972222222 0.833333333 1 2.025289548 Vv:V_S 0.099399598 0.042009883 up 1279 M161T156 161.0782923 161.0775928 161.0786897 155.5065 149.609 180.44 14 14 92268 175954.3972 171534.8099 771409.7353 71087.13726 109570.6268 264061.915 23044.39484 23658.23389 22694.99395 20275.91012 22751.59275 18130.87571 18460.71467 18713.57843 39007.63415 28745.17893 67573.16555 23862.55552 11506.72234 28413.0687 35799.43858 22642.3434 29246.9177 6987.442105 70612.38111 42979.52011 [M+H]+ 160.071 117 13 488 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M162T255 5.868836713 0.001800518 0.002164502 0.025260964 0.026073824 1 1 1 2.134612451 Vv:V_S 1.666836357 1.14E-08 up 1315 M162T255 162.1482126 162.1471831 162.1491942 254.921 247.376 266.317 22 19 30384 4509.1904 11086.05882 20081.53333 3612.675 5539.037318 6438.404824 7203.764867 4458.8232 4696.336765 6349.300938 7659.698824 8943.968864 239857.6919 234219.5085 7521.394286 5635.053529 3454.1 8446.06125 4360.803429 7510.687818 4466.819846 144428.7858 86121.74382 93479.47053 113800.1245 99218.55585 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 octanoate CPD-195 2 Octanoic;Valproic C06423;C07185
M162T435_1 3.805515674 2.22E-05 0.002164502 0.003677091 0.026073824 1 1 1 1.775774885 Vv:V_S 0.966056837 4.46E-08 up 1292 M162T435_1 161.9692691 161.9682156 161.9704647 435.3645 428.756 436.046 22 22 5810 5491.611176 2123.616462 2795.967857 5314.158 5634.145 5907.562 7029.6098 2514.774292 2362.5512 4691.4123 4259.42375 13578.2899 26743.3171 6742.588071 6925.797 7097.574036 2328.720771 5437.5625 5119.855625 3782.653333 1894.917273 2988.015385 7497.912571 1507.84 7775.85625 6706.197706 [M+Na]+ 138.981 7 4 28 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M165T408 2.042311561 0.000993788 0.002164502 0.018417109 0.026073824 1 1 1 1.099131042 Vv:V_S 0.451202661 3.70E-08 up 1372 M165T408 165.050196 165.0494638 165.0511096 407.522 392.176 410.568 15 14 2517 10865.92 7170.50061 6705.559435 10680.56738 11756.057 8037.444626 5227.253053 3286.487772 5975.626262 6551.812712 5350.117778 3921.92 11998.56286 8919.877 14636.23941 4805.689071 5073.109375 7924.45905 9111.156938 8306.9454 6598.013675 4895.554018 7993.354243 11788.69724 6712.116346 8933.161469 [M+NH4]+ 147.019 16 19 651 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M166T303 3.100128518 0.00236874 0.004329004 0.029131042 0.037313859 0.972222222 0.833333333 1 1.709017435 Vv:V_S 0.475974561 0.068802247 up 1390 M166T303 166.0334783 166.0325879 166.0456159 303.17 295.394 320.935 37 26 11619 33445.6947 40166.38914 21744.4652 68996.2 37528.59014 43067.50224 49797.72386 36649.86812 24776.92167 20044.07618 12209.51571 33342.5802 30509.5451 9361.955733 24659.53875 19762.16813 24255.81 39219.13421 33836.605 24630.24 17532.9132 12810.14336 9833.515 23120.83585 12629.10438 14130.69025 [109][M]2+ 17 1 45 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M166T459 0.224759149 0.003487885 0.004329004 0.036257348 0.037313859 0.972222222 0.833333333 1 1.200122308 Vv:V_S 0.489958008 1.67E-07 down 1388 M166T459 166.0167192 166.0161924 166.0171976 459.039 448.366 466.316 13 13 16566 1066.983865 1209.057332 1216.048913 803.5909889 901.9506836 373.4700806 1028.635048 49817.81008 37965.80637 29127.79467 46281.23143 36760.88969 22706.95129 25426.545 778.5592221 3331.11145 2472.269251 788.87945 922.7322083 531.0851162 48862.55 64168.5616 38941.92526 67053.84983 28131.22 33888.30747 [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
M167T138 3.387936172 0.000187184 0.002164502 0.008061236 0.026073824 1 1 1 1.747611814 Vv:V_S 0.587268674 4.11E-08 up 1426 M167T138 167.0919806 167.0913906 167.0925606 138.0315 130.172 154.58 22 22 15306 74210.07788 50016.86218 61118.89726 72361.97172 91155.96744 93642.21448 135705.2717 40456.448 44160.59604 48546.90978 44761.73729 41693.486 118765.8973 43000.97161 36612.26178 32489.69718 35245.40868 53085.09381 25269.2034 47529.17306 117238.5779 99451.372 13632.34916 20198.07691 12202.27208 22045.98189 [111][M]+ [M+H-H20]+ 184.1 13 9 129 TRUE FALSE 0 0 1 0 - - - - - - 1 formylaminopyrimidine CPD-13577 1 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine C19872
M167T302 3.815684976 0.004326748 0.008658009 0.041256756 0.055991313 0.944444444 0.777777778 1 1.673347185 Vv:V_S 0.733085684 6.26E-08 up 1405 M167T302 166.5344494 166.5314411 166.5353268 302.206 301.2 304.404 15 15 2392 2366.981 5076.142692 2197.131 2156.810091 5004.630667 6813.851 8375.245714 4674.633333 3215.63 1874.573608 1113.777527 3297.384633 3522.556 347.2349311 2424.555 2633.905333 2909.752808 3745.32925 6200.162889 5084.773 1091.192261 284.7524719 0 679.44163 0 966.0504049 [109][M+1]2+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M168T262 2.176205081 0.003887455 0.008658009 0.038602037 0.055991313 0.944444444 0.75 1 1.245354808 Vv:V_S 0.194154304 0.038727745 up 1439 M168T262 168.0648989 168.0641456 168.0656764 261.805 246.625 270.881 31 26 15032 102018.5196 189229.5997 184225.86 153826.9133 204909.9541 136404.3497 119774.6717 112980.8593 115759.2856 126390.8138 91744.58615 120163.3569 153106.2476 76501.79552 98529.45209 163495.9477 132600.2213 114330.4884 93821.59143 114025.613 93862.15267 144930.511 60717.888 63814.99464 33654.25385 52359.83 [M+H-2H2O]+ 203.083 42 8 91 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 X-Trp C01365
M168T313 0.293047982 0.005277912 0.008658009 0.045641556 0.055991313 0.944444444 0.75 1 1.730915832 Vv:V_S 0.425298951 3.52E-08 down 1437 M168T313 168.0427664 168.0349383 168.0490027 312.563 303.839 320.278 19 18 9574 2090.5868 28628.55789 13551.75538 5010.3084 9001.709344 11358.46127 15386.56141 11221.70483 8113.692 12127.16238 13386.63529 4126.827636 3537.7475 10964.72918 8655.325385 24313.66221 8868.573669 11597.53732 14843.82297 8268.401268 1738.4922 1683.64 17063.51333 7715.870968 9281.374364 7639.6 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
M169T433 0.199377956 0.000339758 0.002164502 0.010841937 0.026073824 1 1 1 1.872379065 Vv:V_S 0.462114359 1.79E-08 down 1457 M169T433 169.0122126 169.01164 169.0237492 433.295 419.955 443.121 16 13 2734 1235.663442 2013.677526 530.5367272 1479.579321 1161.356562 1744.429711 2340.586 5790.748375 8529.717609 7386.628737 9547.255238 9478.741958 2384.388604 10009.365 1442.787331 1589.937574 4582.657452 1653.288151 910.0021973 2504.161516 24338.8985 19059.84836 13492.24975 11875.04772 9631.261176 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
M170T156 3.051475485 0.001942087 0.002164502 0.026184767 0.026073824 1 1 1 1.927842363 Vv:V_S 0.632733735 1.15E-08 up 1500 M170T156 170.140808 170.1280555 170.141842 156.1805 151.292 175.621 24 23 42668 22228.5591 23221.90231 19377.05879 19511.746 25203.02767 25649.85069 24876.59411 13800.27825 12686.09582 16024.10362 16615.03556 11537.268 48016.99129 11932.8768 12751.19661 12238.19722 3299.412429 18158.90743 15554.07494 18066.40952 181016.7804 37922.82439 13751.6875 36010.20189 16724.82664 9743.43175 [M+CH3COO+2H]+ 109.112 [M+Na]+ 147.159 125 1 164 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M170T304 2.731380259 7.69E-05 0.002164502 0.005456922 0.026073824 1 1 1 1.251232919 Vv:V_S 0.647854439 0.097579815 up 1475 M170T304 169.5304652 169.5298824 169.5310071 304.2335 301.391 307.465 24 24 25973 92102.29817 81512.26875 44561.34671 59658.75888 82346.78484 87613.63952 141953.3022 129608.9568 55035.19818 44888.598 30812.80224 72457.20933 79813.7087 6792.729121 65494.42409 51702.83333 54365.38846 83080.67836 86427.766 70857.89442 64235.9595 7909.039923 3092.922015 9003.343958 1538.814328 2136.842308 [M+H-H20]+ 186.538 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M171T146 19788.20964 0.001648006 0.004329004 0.024280205 0.037313859 0.972222222 0.859722222 1 5.87026449 Vv:V_S 1.192561731 9.30E-08 up 1529 M171T146 171.1165958 171.1116516 171.1212721 146.5 123.195 166.305 17 13 1281263 1399454.531 4170.568 5341.8232 2946946.891 6051.738462 1400374.853 8437.2 1981186.202 4952637.6 6290853.358 14971.884 1758.873333 4704500.192 3564.2915 2183.412 1656706.852 2110740.842 914799.2021 1471.32 9140.02136 137925.1841 649950.9416 24025.14023 5088.385545 14103.32505 1752862.233 [M+H]+ 170.103 21 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M171T166 0.010076352 0.000373158 0.002164502 0.011285822 0.026073824 1 1 1 3.320176522 Vv:V_S 1.164368098 2.26E-07 down 1518 M171T166 171.0642588 171.0634693 171.0650579 166.242 155.211 172.671 23 19 984050 61400.46973 9456.201628 5010.54425 12680.65213 6431.830313 10968.56067 10458.39189 13254.16531 10660.79333 18749.87535 173277.4912 195169.3552 12668.52382 204273.4194 13117.9879 7914.7595 14965.36774 6632.065611 127763.6424 19128.7818 2879382.496 2836353.49 52754.941 960774.9896 13043.68627 15580.81011 27 1 176 TRUE TRUE 1 score{1}adduct{(2M+Na)+}name{Hydroxyacetone}labid{L0358} 0 1 1 Hydroxyacetone HMDB06961 Organooxygen compounds C05235 116-09-6 8299 1 N-dimethylethanolamine phosphate CPD-5441 18 3,4-Dihydroxyphenylethyleneglycol;1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate;cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate;1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate;2-Hydroxy-6-oxo-octa-2,4-dienoate;Penicillic;Penicillic;(R)-Mevalonate;(R)-Pantoate;(S)-Mevalonate;3,6-Dideoxy-L-galactose;2,3-Dihydroxy-3-methylpentanoate;(R)-2,3-Dihydroxy-3-methylpentanoate;Abequose;D-Digitoxose;Olivose;Paratose;Tyvelose C05576;C06720;C06729;C06731;C07123;C16804;C19495;C00418;C00522;C02104;C03348;C04104;C06007;C06471;C21045;C21054;C21055;C21062
M171T311 2.284220129 0.004678448 0.008658009 0.043065144 0.055991313 0.944444444 0.75 1 1.340286651 Vv:V_S 0.59048149 0.14882484 up 1506 M171T311 170.5353192 170.5329231 170.5472818 311.0205 302.906 320.236 20 15 2666 8173.052 5804.866667 4184.4265 6484.872462 13488.27188 11391.83133 14182.80129 14075.65796 8570.668105 3052.210429 4107.281737 13763.73209 11143.52598 1529.337333 7551.357966 8236.386078 6315.594444 8106.884474 12502.17879 4966.772727 2608.494545 2456.205489 2129.101851 2558.058462 576.1405701 1962.005214 [M+Na]+ 147.54 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M172T162 0.210021755 0.003496127 0.004329004 0.036310919 0.037313859 0.972222222 0.833333333 1 2.236960012 Vv:V_S 0.564474505 1.54E-08 down 1543 M172T162 172.0695301 172.0641591 172.074775 162.092 146.728 172.242 15 13 2734 6548.067474 9377.823163 25067.69231 6770.493839 6765.716627 1330.4304 9817.221389 4280.1912 2688.7575 3944.785714 7945.636627 6198.402501 1600.441538 2857.536778 3776.352 13980.1095 4738.484706 6820.518803 5895.571733 7298.811959 9627.650961 6518.264128 4031.44 6434.594482 7221.503637 7110.172501 [M+2Na-H]+ 127.103 33 6 89 FALSE TRUE 1 score{0.8195}adduct{(M+H)+}name{Metronidazole}labid{n00565} 0 1 1 Metronidazole HMDB15052 Organoheterocyclic compounds C07203 443-48-1 4173 0 - - 0 - -
M173T416 0.364874718 0.001312716 0.002164502 0.021495264 0.026073824 1 1 1 1.756062817 Vv:V_S 0.353473057 1.16E-08 down 1562 M173T416 173.0047688 173.0029635 173.0144647 416.483 404.014 434.769 15 13 2654 4135.812506 3430.498 1812.9144 4192.225952 2629.245 3502.942683 6512.353636 3672.761785 3311.046007 3346.868 3935.5532 3337.385476 1711.73125 3067.742857 2311.56 4321.991327 6090.009667 3137.482744 5266.028117 3162.572308 3035.058838 1708.801184 5208.660125 1732.722 2828.813667 3893.423077 [M+Na]+ 150.008 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M174T463 2.226608361 0.000371007 0.002164502 0.011285822 0.026073824 1 1 1 1.476254462 Vv:V_S 0.237501628 0.016691446 up 1606 M174T463 174.1422431 174.1413528 174.1429378 462.523 459.069 466.049 20 20 6311 34399.93571 32297.89928 23135.62976 42629.96938 51703.75467 36435.01118 11119.13788 14256.61091 17469.22941 13265.4831 13072.12609 17884.05435 13563.67558 7905.797389 12506.63571 11560.91429 20908.0432 16389.68077 11315.9687 26324.61327 20753.87292 13524.11504 10631.98005 9712.946136 10154.73272 11352.29477 [120][M+1]+ 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M175T132 2.537686658 0.003360182 0.004329004 0.035431082 0.037313859 0.972222222 0.888888889 1 1.834911007 Vv:V_S 0.355153635 0.187767749 up 1626 M175T132 175.077391 175.0738382 175.084719 131.949 124.231 153.405 19 16 4542 10052.63958 11248.17893 11119.04625 18262.30745 11463.77143 11319.92383 6374.109143 6462.1832 10470.75526 8228.519444 9050.944154 8262.325833 14757.05892 14709.70718 3817.77 3160.6125 6419.165692 10074.79733 2701.1784 7503.757667 24191.31695 22871.88412 21132.9558 18638.9094 13632.70653 13720.93269 [M+H]+ 174.07 168 4 233 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M175T309 0.158632799 0.001603456 0.004329004 0.023885302 0.037313859 0.972222222 0.833333333 1 2.316724634 Vv:V_S 0.860050273 2.61E-07 down 1620 M175T309 175.0441217 175.0409374 175.0545006 308.8595 299.265 320.281 24 21 4911 37244.96378 11883.55556 11590.525 30043.82271 42123.12628 23964.30118 4727.485 5859.887995 8052.060858 3648.009091 9853.117 12186.68196 3140.9876 26834.508 9805.278353 12135.10671 9013.054169 17774.42211 26055.52529 14111.60864 8785.665952 7764.553692 3850.925 32430.11198 2997.5452 27651.078 [M+H-H20]+ 192.049 [M+H-2H2O]+ 210.059 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M176T479 2.661785863 0.000124394 0.002164502 0.006770813 0.026073824 1 1 1 1.278027789 Vv:V_S 0.515705451 0.06211825 up 1655 M176T479 176.0185244 176.0177783 176.0188912 479.093 473.451 485.453 23 22 6272 19539.96719 8630.849436 9626.4528 19454.33459 17753.00512 25714.49011 33806.45261 54492.20439 50819.71278 56836.9661 41927.33345 103599.4217 111754.5224 28620.62667 13874.38639 11890.75596 12213.53553 11371.73845 11392.49231 17753.12871 35910.66441 93426.76363 40127.99545 65143.62373 35168.84654 59642.65314 [M+3Na-2H]+ 109.063 120 1 28 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Brunfelsamidine C10133
M179T304 3.152678411 1.25E-05 0.002164502 0.003165512 0.026073824 1 1 1 1.707603999 Vv:V_S 0.625481363 0.059103838 up 1742 M179T304 179.0373485 179.0334214 179.0378897 304.4995 300.192 320.67 26 25 14012 58552.25024 47728.12887 34437.06094 42886.55867 49397.20056 55825.4725 80434.83133 67986.35052 32651.71375 24223.13217 16991.36605 43758.01268 44325.84375 5181.15 40133.99643 28700.99333 32724.37846 42667.236 41837.27127 49141.88775 37918.85997 13615.59405 3533.824 19446.25231 4816.342308 15304.24788 50 3 18 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 1 1-Phenyl-5-mercaptotetrazole C15415
M179T305 3.094488004 1.79E-05 0.002164502 0.003567584 0.026073824 1 1 1 1.297198738 Vv:V_S 0.678078968 0.063472612 up 1733 M179T305 178.5358544 178.5352694 178.5375261 304.5935 301.735 308.187 26 26 79720 364106.6718 298193.5224 208099.8995 217833.5475 310808.0189 300460.4811 512633.2864 402361.461 182656.9325 130497.5299 99051.45925 234267.4849 254655.9196 27906.6853 189019.7659 167400.2163 176234.1913 253688.6227 280828.7191 260817.9071 216657.3747 26761.63176 3604.46 26906.85118 3864.315 8428.078313 [138][M]+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M179T483 3.429259341 0.002013457 0.002164502 0.026718079 0.026073824 1 1 1 1.496541734 Vv:V_S 0.394541472 0.079292758 up 1736 M179T483 178.9407843 178.9401199 178.9415827 483.496 471.24 485.495 14 14 2090 10236.90517 10869.61454 6884.467667 4597.343636 6591.715941 6341.277059 1335.953333 1226.233157 1209.330357 1538.794855 778.9230423 949.2985291 1123.809559 183.6089565 4068.159417 3443.188235 9111.1008 1836.181333 1801.2464 5757.2955 0 647.3376 143.8534819 0 134.1294425 0 131 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sulfoacetate CPD-10246 1 Sulfoacetate C14179
M181T111 4.351233089 0.000249706 0.002164502 0.009310658 0.026073824 1 1 1 2.17675751 Vv:V_S 0.277676892 0.223590745 up 1797 M181T111 181.0854114 181.0849066 181.0899337 110.639 102.341 125.118 18 15 6189 65394.50837 45708.77263 30166.27715 35605.86987 33492.10629 30268.1505 30234.92351 14730.02022 37284.07596 36310.6486 37885.68664 41177.88107 46852.35914 34646.45738 8816.649889 11904.28676 19995.46687 7164.758 3333.74625 8137.375056 20698.95717 56441.32028 81069.28222 51761.22351 120308.1994 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
M181T305 2.360815742 0.005445235 0.004329004 0.046458368 0.037313859 0.972222222 0.833333333 1 1.211444159 Vv:V_S 0.592260595 0.154987975 up 1778 M181T305 180.5318467 180.5297722 180.5328229 304.55 302.843 308.187 15 15 2392 5520.749143 8887.89 5681.5824 4875.401143 7386.017441 8365.987714 11659.35459 9903.436053 4279.767273 2778.583057 3510.441282 4764.984632 7433.795176 1841.732108 2432.6742 6671.018927 5286.06888 8236.938126 5370.828625 5292.139154 3441.543917 981.6214338 0 2285.423514 538.5894884 1713.623761 [138][M+2]+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M182T308 3.665587235 0.000441822 0.002164502 0.012193657 0.026073824 1 1 1 1.842253471 Vv:V_S 0.491413499 0.073453141 up 1807 M182T308 182.0331732 182.0324979 182.0341397 307.8435 297.309 320.935 42 26 51939 316689.2429 382876.2563 224376.1876 420954.5862 589250.1073 575916.759 442350.4004 413939.772 245801.5092 260151.8308 168589.3091 436498.9588 457358.3772 41207.4975 350639.7975 170086.1387 315642.0652 474113.0798 270199.422 253133.8625 412965.504 146052.9995 31291.155 109687.255 21048.53635 45961.8697 [142][M]2+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M183T308_1 3.842709847 8.78E-05 0.002164502 0.005608741 0.026073824 1 1 1 1.781718381 Vv:V_S 0.560904343 0.115614392 up 1827 M183T308_1 182.5348191 182.5340844 182.5363115 307.857 296.002 319.536 33 22 9250 104265.4466 50878.01667 73547.71565 36766.19542 65967.71925 92460.12245 100910.5928 64705.5165 37181.13945 46340.87727 22500.058 47395.21655 71378.74824 9751.818406 33158.35369 38658.04063 69674.208 61591.78696 67132.39535 45989.7312 44598.11332 16611.74065 3915.068 19236.05811 3012.120838 8001.316846 [142][M+1]2+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M183T32 0.428781996 0.005254476 0.008658009 0.045554092 0.055991313 0.944444444 0.833333333 1 1.306618697 Vv:V_S 0.222088311 0.219487078 down 1851 M183T32 183.173173 183.1703742 183.1746598 31.943 26.39 34.147 21 21 4903 3564.7136 2594.800816 5496.2307 3586.072727 3340.68 4864.546436 2992.569667 4443.703759 2528.119944 4495.605176 3167.859313 4411.834125 2998.167273 3124.715111 10549.44 10616.66438 6517.98105 7461.164333 9824.30625 3820.197283 3597.226772 2564.290625 2502.519923 1875.179996 2652.156769 3467.900286 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3,6-dihydronicotine CPD-14076 1 Geosmin C16286
M183T325 0.29266407 0.002454696 0.002164502 0.029875634 0.026073824 1 1 1 1.316463369 Vv:V_S 0.171884273 0.100410983 down 1828 M183T325 182.9449103 182.9441506 182.9455934 325.486 319.852 329.326 23 23 37911 19417.725 16611.15857 23670.495 20017.42167 20534.41176 24491.55585 48903.59077 50331.33471 51772.78217 48900.52308 46355.22937 39339.89857 43895.838 27067.95 67778.44819 66813.0415 73674.8325 28476.72651 20218.84956 101656.5485 33737.62875 6718.0698 2245.70469 1408.012974 8861.813125 1277.654448 47 1 20 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M184T206 0.37283779 0.001906369 0.002164502 0.026153071 0.026073824 1 1 1 1.412244452 Vv:V_S 0.242357295 0.245154359 down 1866 M184T206 184.0727493 184.0723245 184.0733028 206.411 200.214 216.85 16 15 13759 9977.638474 8651.095792 8015.590505 10220.55118 7248.585794 7768.438296 25136.38875 12544.17647 23875.66257 32758.25153 30173.26632 24301.27882 25716.83863 25859.86607 25350.51441 14571.99562 19411.8912 13272.93 18189.97241 46769.27114 123254.3868 40229.385 62339.57563 93915.41976 25556.89313 62751.91622 [M+2K-H]+ 107.161 118 15 991 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M184T32 0.423737347 0.00488047 0.008658009 0.04403041 0.055991313 0.944444444 0.777777778 1 1.404393213 Vv:V_S 0.306945594 0.101951492 down 1873 M184T32 184.1323376 184.1288351 184.1334768 32.2945 30.768 56.579 30 24 12965 17675.624 5167.028286 13737.67765 6253.175 9286.135484 8959.267059 17569.46723 20322.57767 14345.84308 16922.16343 13793.06667 8552.023529 9585.4575 8829.75 13630.68462 10932.43428 25737.12 26722.62563 11653.27882 19078.489 9166.543469 8867.217875 2750.666 7238.821154 3167.218783 3655.24841 [M+H]+ 183.126 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Acetyltropine;Acetylpseudotropine C12452;C12453
M184T325 0.205076647 0.001404968 0.004329004 0.022443358 0.037313859 0.972222222 0.888888889 1 2.290412829 Vv:V_S 0.33509773 0.061679237 down 1855 M184T325 183.9481525 183.9463727 183.949139 324.726 323.637 327.453 14 14 1888 296.5896098 587.5619151 236.7050781 364.3981934 378.7137451 999.7590332 2773.464714 2036.069667 2165.532 1619.913333 1417.824 1460.489465 1480.656 761.1174 2930.794 3221.991818 2694.402857 1255.266667 658.416 5248.911111 1488.396 0 0 0 0 0 149 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M186T318 0.28931971 0.000565976 0.002164502 0.013862873 0.026073824 1 1 1 2.266042719 Vv:V_S 0.43496542 1.83E-07 down 1910 M186T318 186.0770196 186.0761624 186.0778572 317.537 307.376 321.427 32 26 9227 47340.48 144555.748 61834.61667 104470.7747 62565.36 91801.44024 25725.33176 55488.46176 41498.29262 35968.45778 73694.35309 87978.6714 42034.11584 85264.482 51398.49411 87015.62074 108020.2077 99024.93442 55636.50476 116638.651 75853.03697 56589.85429 49640.37222 77857.38947 61454.94828 69183.93428 [M+H]+ 185.06 25 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 - - 1 Cyometrinil C19117
M187T247 0.016201752 0.004127644 0.002164502 0.040106372 0.026073824 1 1 1 2.889031804 Vv:V_S 0.541715653 2.72E-08 down 1947 M187T247 187.0780786 187.0776811 187.0800059 246.944 226.543 249.712 15 13 37667 240496.104 268158.0241 124407.735 226377.6504 221053.8171 218586.7868 130665.452 109997.6643 123257.7423 102078.9038 106374.7294 205377.3164 727.538 208857.3823 165479.0899 155340.6618 319598.2454 235870.5357 242475.6044 211392.5625 173103.4034 150954.048 73046.83532 139879.2095 104892.5369 93921.58647 [M+H]+ 186.068 94 9 78 TRUE TRUE 0 0 1 0 - - - - - - 3 3,5-dihydroxybiphenyl;2,2'-dihydroxybiphenyl;biphenyl-2,3-diol CPD-8991;CPD-14144;BIPHENYL-23-DIOL 9 Biphenyl-2,3-diol;2,2'-Dihydroxybiphenyl;(+/-)-trans-Acenaphthene-1,2-diol;Eutypine;Chimaphylin;1-Naphthylacetic;4,4'-Dihydroxybiphenyl;3,5-Dihydroxybiphenyl;5-Methyl-1-naphthoate C02526;C03209;C04167;C08448;C10310;C13014;C14297;C19750;C20803
M188T304 3.01897941 0.005660783 0.002164502 0.047702047 0.026073824 1 1 1 1.389992893 Vv:V_S 0.664438876 0.252926517 up 1964 M188T304 187.5407384 187.5395097 187.5440523 304.174 302.737 307.465 15 15 3076 5100.942 6564.74456 3547.003778 3522.703636 4014.882556 5091.8655 8056.351385 7753.2512 1858.948 2432.181997 1407.03009 6038.372688 4919.579243 1160.145757 3336.35375 1554.8 3637.4 5281.798434 5174.117929 6964.111111 3079.752545 508.140564 231.8829064 1261.88737 257.363293 888.9075623 [M+H]+ 186.538 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M188T33 0.114205873 0.003926887 0.004329004 0.038860306 0.037313859 0.972222222 0.833333333 1 1.719112354 Vv:V_S 2.16124298 3.25E-08 down 1974 M188T33 188.07271 188.0686708 188.0744145 33.3845 31.742 38.046 16 16 60817 10725.03846 3773.701273 4743.942833 4629.437385 15533.08429 8121.1134 5324.826545 4451.737 3953.699385 2834.288571 4882.98 106157.0643 2418.912556 3954.286933 1624.763889 93571.58439 134508.5174 8175.786167 1764.102 134999.7421 112349.202 86814.07456 60465.648 96739.39859 85468.8726 45697.31404 [M+Na]+ 165.081 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 S-methyl-L-methionine CPD-397 0 - -
M189T312 0.269408149 0.002307328 0.002164502 0.028706089 0.026073824 1 1 1 2.060142903 Vv:V_S 0.973775555 1.46E-07 down 2003 M189T312 189.0167051 189.0057808 189.0179542 312.332 306.307 321.616 16 15 4443 8175.431833 8230.143075 2508.965833 6436.311385 10905.78781 10048.2521 32158.78548 16398.98928 6613.993327 2451.159091 4339.235626 7373.8009 2914.534786 7497.294444 6737.285455 16097.37739 8453.90625 4526.4645 7534.33 6410.504447 3153.291 4183.266697 1546.043167 6211.326427 2590.618333 6504.570277 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
M191T263 4.925121805 4.53E-06 0.002164502 0.002522554 0.026073824 1 1 1 2.0879971 Vv:V_S 0.773980017 0.163310308 up 2078 M191T263 191.0385391 191.0379831 191.0387765 262.5525 248.305 263.393 16 15 62097 195009.551 96766.35693 59539.5816 103911.4008 165890.0764 265313.1797 364586.1186 376174.3921 266531.9191 69744.34656 64633.64533 215862.3641 566279.7598 22047.63612 205308.7426 164817.0385 129691.6215 187170.588 267520.8031 105936.5145 163775.6893 38070.4025 35406.73844 40602.96733 14735.25823 22566.37852 [M+H]+ 190.036 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Nitroquinoline C03474
M191T278 2.376607002 0.000254208 0.002164502 0.009310658 0.026073824 1 1 1 1.013876727 Vv:V_S 0.686178412 0.159096939 up 2079 M191T278 191.0384543 191.0381307 191.0387292 277.788 276.805 278.85 13 13 85898 574588.6627 272523.5676 375371.8745 297020.2602 459737.7542 445036.1122 530149.5598 374093.1067 123523.2945 159093.594 110913.0956 205142.2063 277466.6606 39589.87563 350028.458 220908.5465 262141.4347 397117.5783 331841.6398 496857.8346 163800.4964 32331.878 8484.248652 32812.68555 4939.197313 15525.85158 [161][M]2+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M191T310 2.153443537 0.003736892 0.008658009 0.037910574 0.055991313 0.944444444 0.777777778 1 1.209773988 Vv:V_S 0.685360829 0.057368353 up 2077 M191T310 191.0384594 191.0382073 191.0388984 310.315 296.632 319.957 39 26 196573 3130644.855 1036676.435 1950252.08 951500.666 1061250.248 2577393.695 3099477.628 2481586.895 959744.3867 694660.0967 637056.8198 1946307.953 1114135.269 326116.1083 1514030.47 1194492.517 1213334.745 1269613.583 1010690.589 1005657.651 1486260.758 649282.8596 135560.8558 510333.6726 112599.9075 205720.68 [M+H]+ 190.034 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M191T509 0.360278436 0.000607398 0.002164502 0.01439754 0.026073824 1 1 1 1.275604891 Vv:V_S 0.524313901 8.31E-08 down 2076 M191T509 190.9557613 190.9547495 190.9574931 509.124 501.97 514.375 18 17 6835 1495.573996 2609.836251 1886.059576 1030.263672 2341.376603 2639.8825 1577.7855 21408.75364 21181.246 20754.15653 19355.93158 13526.26358 4807.4625 14557.22164 2633.745496 1932.148857 3040.194375 1744.8388 2129.742877 2270.176552 5567.678696 8517.952667 18104 8770.228765 24683.526 24117.91032 [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
M192T311 3.06101281 1.71E-05 0.002164502 0.003567584 0.026073824 1 1 1 1.792293342 Vv:V_S 0.690769928 0.044309905 up 2096 M192T311 191.5402935 191.5393227 191.5411172 311.14 295.392 320.196 41 26 29690 374719.176 155239.6688 102729.596 141058.5796 173944.8883 359414.2 452624.3043 219906.3812 153103.36 93561.07076 85994.39912 303025.8 301044.9532 20524.14493 246355.3571 192621.5461 168959.2105 180168.0506 146108.6293 149695.1927 340134.3 94516.8867 19623.73269 80794.83273 18458.16458 26996.6015 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M192T459 17.35160465 1.70E-06 0.002164502 0.001661239 0.026073824 1 1 1 3.441027407 Vv:V_S 0.554712341 1.02E-07 up 2099 M192T459 191.9962101 191.9953086 191.9978577 459.405 448.956 472.803 13 13 2668 5358.700997 4833.308079 4241.70491 5847.299949 6187.053772 5958.654564 4769.688 5498.064 8557.066765 7102.6123 2296.14 4023.613333 11381.23843 2181.458667 3373.991255 2897.604507 3206.042221 1751.90675 1920.895066 4463.835628 10435.35143 12813.34737 7818.298238 6580.357333 6272.381739 3078.7176 [M+H-2H2O]+ 227.014 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M193T334_2 0.454954708 0.00547274 0.008658009 0.04665918 0.055991313 0.944444444 0.777777778 1 1.26414156 Vv:V_S 0.700239282 0.211151738 down 2126 M193T334_2 192.9055716 192.9045011 192.9065833 334.4085 328.236 341.086 26 22 3417 12565.65328 7676.558 10165.2392 15100.36492 13062.19706 6900.718476 4248.523 6441.466353 5600.076857 10912.96568 21645.38715 6453.486 7528.603556 22427.58835 13333.21846 17084.36705 7144.02 9284.032414 8859.52 6630.734 19022.0555 7496.085545 22550.89619 2725.577692 13258.52105 11304.00231 [M+H]+ 191.902 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M194T303 2.78752417 6.27E-06 0.002164502 0.002705119 0.026073824 1 1 1 1.424715287 Vv:V_S 0.630758058 0.05769365 up 2158 M194T303 194.0119056 194.0108443 194.0127278 302.906 301.391 306.085 25 25 27759 104545.0342 87729.27952 64236.73929 66448.4184 92621.889 101542.2408 153580.1015 141002.4648 75906.30126 45392.37378 36421.03371 73988.61063 85412.88991 7275.7512 70210.09964 62424.04832 71395.76661 79139.18182 87680.22573 61845.79736 61396.86505 12470.961 4188.583529 12722.36842 6485.704803 4306.223765 [168][M]+ [M+K]+ 155.049 17 6 75 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Nitrogen C19274
M194T78 0.066793367 0.000417633 0.002164502 0.011906648 0.026073824 1 1 1 3.119200996 Vv:V_S 0.390189536 6.61E-08 down 2172 M194T78 194.1028939 194.0976628 194.103669 78.25 71.923 97.101 14 14 3171 770.8475 12985.69043 5589.048706 13321.59225 12249.80944 15893.40011 18054.50589 17189.0845 12654.89118 7367.295438 15207.15511 13502.50039 3145.296588 13559.69953 13539.377 7286.558457 13201.54563 16814.83535 27868.0218 13127.63273 2585.0472 12179.79161 34650.86587 9201.229353 11492.64458 19689.67589 172 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 (2S)-2-isopropylmalate;(2R,3S)-3-isopropylmalate 3-CARBOXY-3-HYDROXY-ISOCAPROATE;2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE 6 3-Propylmalate;alpha-Isopropylmalate;(R)-2-(n-Propyl)-malate;(2R,3S)-3-Isopropylmalate;2-Propylmalate;Validone C02123;C02504;C03328;C04411;C05994;C21371
M196T223 3.353979657 0.000278247 0.004329004 0.009649992 0.037313859 0.972222222 0.833333333 1 1.698791506 Vv:V_S 0.689218671 0.241874834 up 2211 M196T223 196.0275526 196.0258365 196.0282536 222.603 217.784 225.617 16 16 1663 2274.058769 2286.965714 1806.32 1703.494006 3647.48 4324.614429 7653.68 8345.0185 2154.748535 1803.939744 1491.399361 3866.318519 5692.204224 1305.319969 2811.961697 1632.711579 1547.915385 4358.547368 1346.698571 2160.777273 2026.16806 449.3769066 1328.879333 816.6019562 485.2546732 2588.349463 [M+CH3CN+Na]+ 132.011 [M+CH3CN+H]+ 153.993 164 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1-hydroxy-2-oxo-3-sulfopropane CPD-12694 2 2-Hydroxy-3-oxopropane-1-sulfonate;(2S)-3-Sulfolactaldehyde C20798;C21181
M196T243 4.093009943 0.00077377 0.002164502 0.01624502 0.026073824 1 1 1 1.80390949 Vv:V_S 0.408620039 1.11E-08 up 2216 M196T243 196.0792164 196.070414 196.0831097 243.2355 224.844 262.525 28 22 3301 8866.554923 15358.82073 5764.59 18181.60767 8581.210765 18080.04545 5863.550368 6211.3969 8140.61952 7253.9082 4490.266667 3581.9 12084.41227 4857.391045 12593.55769 7900.961852 5125.058889 11254.76226 6193.704435 9009.636562 19691.73611 5848.619412 7373.39998 5628.892214 8424.603052 3637.969231 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M196T302 3.222740692 0.001459258 0.002164502 0.022923581 0.026073824 1 1 1 1.310314771 Vv:V_S 0.652510783 6.35E-08 up 2205 M196T302 195.5679806 195.5665628 195.5697948 302.2765 300.174 304.035 16 16 4443 3340.0385 7145.955 6101.41 10923.435 6834.185143 7172.64 1034.514 430.6728516 1713.204 3533.769 2882.872286 1952.964 4227.780857 5458.931 1821.693258 3739.5909 1779.130162 4640.284 4669.740625 2646.532857 0 110.0189732 0 1602.835685 634.819894 1738.081369 [M+CH3COO+2H]+ 134.54 [M+H]+ 194.555 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M196T39 2.76650138 0.00041378 0.002164502 0.011841118 0.026073824 1 1 1 1.586400118 Vv:V_S 0.332875782 0.256005457 up 2218 M196T39 196.0963461 196.0931135 196.1058468 38.881 35.168 44.56 16 16 3174 10359.97738 3867.172857 12594.73614 6166.930359 8496.948059 6301.689548 5040.6037 4528.616071 6343.397915 2213.6376 3193.96 5752.513154 7231.199826 5130.469438 4219.552273 5573.855695 4337.863111 3777.974118 6198.244118 4092.315 2518.544167 2321.47525 7257.48 5593.86 5898.950114 5064.789077 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 coniferaldehyde;4-methoxycinnamate;(3S)-β-methyl-phenylpyruvate CONIFERYL-ALDEHYDE;CPD-11884;CPD-15344 14 L-Tyrosine;Metyrosine;Damascenine;alpha-Methyl-m-tyrosine;2-Phenyl-1,3-propanediol;L-Homotyrosine;3-Methyl-L-tyrosine;Buformin;Vermelone;Coniferyl;3-Acetyl-6-methoxybenzaldehyde;1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene;2-Oxo-4-phenylbutyric;(3S)-2-Oxo-3-phenylbutanoate C03404;C07921;C10588;C11820;C16586;C18622;C20800;C07674;C01624;C02666;C10667;C14784;C20327;C20646
M196T458 0.319381535 3.50E-05 0.002164502 0.00415086 0.026073824 1 1 1 1.905753275 Vv:V_S 0.181030452 6.83E-08 down 2213 M196T458 196.0420477 196.0408517 196.042685 458.408 453.212 460.217 18 18 10029 12870.58258 19450.49333 21429.27955 16654.64773 18732.11045 11318.61682 13974.60639 15733.49329 16134.02047 15578.89167 20731.70429 21447.06141 13570.86356 16433.65 32647.7791 18896.916 30879.37847 25933.84714 13063.36065 40481.4698 8033.653524 8959.928108 9257.49422 5306.896136 9816.625366 12039.25408 [M+3Na-2H]+ 129.095 80 4 130 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M196T480 3.819014181 0.002862412 0.004329004 0.032327931 0.037313859 0.972222222 0.833333333 1 1.870043157 Vv:V_S 0.504015022 2.38E-08 up 2209 M196T480 196.0084007 196.0075744 196.0090195 480.2095 473.902 497.656 30 26 6151 15817.8619 3703.967 11611.11583 17505.08793 20492.22288 21267.97052 44988.57158 32434.14867 45031.07246 39338.51255 26206.0252 30472.44632 88014.48803 22123.2584 15450.43141 9406.908 15878.99626 9912.100696 8785.231483 7956.400875 22754.88965 81398.97323 28716.75277 25527.16875 29783.86133 51576.8189 120 2 40 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M199T278 3.859870479 6.60E-06 0.002164502 0.002705119 0.026073824 1 1 1 1.508066203 Vv:V_S 0.637500926 1.16E-08 up 2299 M199T278 199.4157533 199.4138925 199.4193566 278.0865 260.218 279.695 16 15 4784 28001.17353 15700.84534 18198.06571 10770.855 24789.65384 19771.11605 23385.3956 15418.66494 9291.016879 5668.615385 3703.716923 9037.434 10727.85267 3556.843618 11136.6398 14404.86406 10277.4085 17918.24148 17768.12782 12411.16307 6298.255455 2314.933216 186.0582359 2669.954343 0 997.0800842 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M199T401 2.172158746 0.000884347 0.002164502 0.017299947 0.026073824 1 1 1 1.411348324 Vv:V_S 0.283887731 7.70E-09 up 2279 M199T401 199.0593463 199.0579753 199.0613198 400.848 398.114 405.828 20 20 3076 10679.81106 18062.73926 12353.09644 9662.20112 18350.64356 8687.952 9181.103684 8238.524083 8438.819733 10212.488 10225.76736 7144.435125 15856.02812 12697.45152 8422.481709 9882.715238 4353.669231 7020.35032 5211.487048 7699.510698 7185.317778 10211.72766 10886.22889 14044.47774 11609.92656 8076.99375 [M+H-H20]+ 216.064 98 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sn-glycero-3-phosphoethanolamine L-1-GLYCEROPHOSPHORYLETHANOL-AMINE 1 cis-(Homo)3-aconitate C20582
M199T463 0.313983781 0.001248768 0.008658009 0.02085478 0.055991313 0.944444444 0.75 1 1.096805144 Vv:V_S 0.459954999 1.31E-08 down 2278 M199T463 199.0417448 199.0412379 199.0472405 463.339 452.012 470.905 14 13 28201 2404.223805 5160.97659 2112.868103 1428.204405 3083.402766 2967.04174 7386.901471 24372.19624 35705.40755 36528.90667 47347.9475 45161.12716 16656.97341 28721.07368 3035.531616 2006.725396 7352.926467 3307.821785 2682.551777 2601.083819 113203.0156 167224.0955 128946.0445 239463.1211 152484.4107 165798.0545 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
M200T262 2.308696272 0.005887144 0.008658009 0.048829889 0.055991313 0.944444444 0.777777778 1 1.341434943 Vv:V_S 0.760667822 0.156632873 up 2306 M200T262 200.0440241 200.0434567 200.0446003 262.447 259.084 263.529 23 23 510540 1281726.979 751596.805 372682.8038 788319.8285 1449871.228 2041103.366 3228955.193 2926477.824 909495.6444 584605.3022 477740.5433 1680230.497 1781543.463 171237.296 1602799.315 1223123.572 1115917.572 1485232.469 2156468.599 802023.7096 1259052.74 592274.4474 169201.9867 316245.2542 104046.0157 170170.7025 59 3 288 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M200T278 2.480877906 4.75E-05 0.002164502 0.004740242 0.026073824 1 1 1 1.043260924 Vv:V_S 0.721909659 0.138778492 up 2305 M200T278 200.0442279 200.0434412 200.0445283 277.818 273.271 279.254 24 24 660185 4758267.139 2178593.267 2722036.654 2235125.337 3531092.243 3212298.975 4515099.369 3192076.373 1062766.747 1135497.75 803883.5071 1762494.389 2157872.034 342307.3043 2738030.308 1963531.153 2122747.071 3017483.253 2689292.954 3875069.931 1211112.879 230425.0782 83043.53151 249753.56 32362.49986 100798.8114 [178][M]+ [M+H]+ 199.043 45 2 288 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M200T359 2.602753949 5.75E-05 0.002164502 0.004861181 0.026073824 1 1 1 1.307974398 Vv:V_S 0.171831645 0.015697404 up 2309 M200T359 200.0678054 200.0668446 200.0684264 358.815 356.723 362.954 26 26 58449 226401.9975 190962.9732 239131.46 289193.7819 209559.0384 206398.192 167422.1526 142535.6259 136951.1501 133282.1137 129663.5211 137659.487 114890.594 81895.37579 101107.9863 47155.02 89848.49444 75027.31105 69709.58381 85102.79556 44886.04313 23690.34 19531.63765 13134.49333 17312.192 19448.92735 [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
M201T263_1 2.483655253 0.002903905 0.008658009 0.032702308 0.055991313 0.944444444 0.75 1 1.470739912 Vv:V_S 0.819913706 0.206248044 up 2328 M201T263_1 200.5453812 200.54475 200.545981 262.533 259.532 265.27 23 23 96806 198484.8442 104142.4622 66420.23862 118130.43 214043.5485 318867.2515 558901.031 554199.9897 142994.8681 92000.8397 71340.87714 279883.6968 300326.0375 21559.97671 279539.6416 182191.2238 176734.9865 232489.7609 350510.5095 119487.5989 202177.457 48389.95433 26499.19424 45187.81262 20824.73741 21120.793 [181][M]2+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M201T263_2 2.476230224 0.001609153 0.004329004 0.02388739 0.037313859 0.972222222 0.833333333 1 1.438477275 Vv:V_S 0.769851283 0.148771399 up 2333 M201T263_2 201.0459262 201.0368674 201.046719 262.572 252.704 263.242 15 15 30186 66608.52457 34058.01533 20234.0073 32012.732 66983.00286 88861.584 149322.0319 127085.3831 41280.84906 24304.40533 21816.21136 69900.95196 81145.79113 8416.809145 70153.32141 47618.28 53787.39418 57970.56048 89532.36228 33771.94032 58112.19626 13928.81263 10124.70063 11402.91339 5801.95241 8393.504821 [181][M+1]2+ 19 1 104 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M201T278_1 2.612241436 3.10E-05 0.002164502 0.003951201 0.026073824 1 1 1 1.104495135 Vv:V_S 0.724678191 0.146798424 up 2327 M201T278_1 200.5457375 200.5448062 200.5461466 277.848 270.167 279.254 25 25 116061 794358.2046 394581.529 483448.5072 384970.8237 571419.439 553605.8249 725051.9949 506790.3267 163127.3137 182176.1981 127199.6607 287700.7177 351873.9 54696.26525 493219.974 315854.67 366798.0307 481336.395 412683.2695 655474.3824 219943.814 36999.57733 23097.67353 43788.60867 4184.643623 17101.2712 [180][M]+ 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M201T278_2 2.558428398 5.68E-05 0.002164502 0.004841918 0.026073824 1 1 1 1.123504368 Vv:V_S 0.721684742 0.151116183 up 2332 M201T278_2 201.0459289 201.0452542 201.0465177 278.02 271.464 279.254 22 22 32857 225535.5569 97696.42667 116600.5321 100460.906 157390.8777 151868.4081 206012.3698 150066.6114 49066.79452 54278.94 34347.91067 83307.25017 95894.1746 15942.20444 129041.0024 84234.59571 107922.3533 139611.8633 123534.8043 169260.0089 58329.1842 14028.68645 5391.418 11540.91823 2006.34814 6456.286286 [178][M+1]+ 45 1 104 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Acephate C14426
M201T509 4.853528671 0.004497139 0.008658009 0.042243146 0.055991313 0.944444444 0.75 1 1.925181699 Vv:V_S 0.424154467 5.69E-08 up 2329 M201T509 200.9644954 200.9629226 200.9660782 508.514 503.22 511.595 13 13 2050 954.890301 506.7779541 706.2168274 0 210.1692352 0 4976.448579 5622.597263 4181.907692 4840.1403 2865.440714 4261.5405 8034.177077 1438.826667 896.905838 1100.223345 903.9820275 767.1172391 183.7383145 391.3161377 4534.213333 2318.832455 1944.695 1593.816592 684.1727857 629.5511 [M+Na]+ 177.978 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M202T278_2 3.049781238 1.89E-05 0.002164502 0.003646527 0.026073824 1 1 1 1.258658173 Vv:V_S 0.72254871 0.131290147 up 2351 M202T278_2 202.0402017 202.0394439 202.040922 277.962 275.693 279.254 22 22 20846 135367.869 58383.10196 78102.96136 69310.442 105681.2669 96215.2345 126079.2276 81512.13333 28728.9821 33031.01356 21246.91 50720.473 68190.65092 7492.903333 77649.546 54337.32 54258.60371 82566.38413 72507.77187 108909.4771 36876.192 7865.338806 1246.917598 9181.490385 727.9724908 3903.719835 [178][M+2]+ 45 1 28 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 6-Thiourate C16613
M202T316 3.217209158 0.003799042 0.004329004 0.038208158 0.037313859 0.972222222 0.833333333 1 1.596260046 Vv:V_S 0.607188563 2.48E-08 up 2348 M202T316 201.5479317 201.5450588 201.5530942 316.084 305.846 321.616 24 23 5234 16424.94518 16941.99714 9717.948353 23912.68275 34043.8245 43492.23333 50237.45383 27602.86453 19304.07576 19002.06 11680.77952 21694.74541 35282.81923 2602.390125 29923.76485 21146.04588 22813.13417 51316.3493 32764.16413 16974.1 66835.56417 4456.447105 5921.69955 12566.69152 2723.620209 6357.827707 [177][M+2]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M203T309 3.163346444 0.000468042 0.002164502 0.012506296 0.026073824 1 1 1 1.662797107 Vv:V_S 0.63140999 0.180760847 up 2371 M203T309 202.5451752 202.5423127 202.5473782 308.815 296.68 319.957 23 18 5810 30179.42471 23460.81086 34064.66 40238.91781 27602.7388 25618.96275 52743.79726 52112.14921 26620.7984 19091.81649 8293.824056 29691.86663 23861.79 5496.947708 25869.61862 12268.96187 17564.604 20504.52433 22239.52958 28234.99013 26701.81543 10425.09687 2368.5401 8979.847469 2856.311162 6850.891767 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M203T435 4.693362889 2.10E-06 0.002164502 0.001806434 0.026073824 1 1 1 2.12611332 Vv:V_S 0.917445126 0.157703652 up 2376 M203T435 202.9963057 202.9943394 202.9972816 435.393 429.895 436.429 24 24 6627 10281.895 3874.395625 5753.082821 7437.277647 6089.65 7945.25 14678.27317 5042.421659 5948.125481 4724.832 3334.867333 17967.25316 38349.95057 11488.74094 10138.05682 5135.088 3552.124 10489.11132 7277.764889 6445.688412 4405.53 4751.016667 9004.748824 6064 8988.587333 11090.14212 [M+CH3CN+Na]+ 138.981 7 3 76 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M203T482 0.109152527 0.000249557 0.002164502 0.009310658 0.026073824 1 1 1 2.741202424 Vv:V_S 0.444556014 3.20E-07 down 2377 M203T482 203.0059463 203.0053541 203.0064889 482.372 469.065 494.015 25 22 8680 66454.68152 34185.85969 85651.68195 25934.27276 91506.31364 92365.28951 70097.81806 114852.1843 82314.31521 49572.458 132067.221 157071.329 41641.82487 80674.12179 92418.88297 65134.87207 47671.83274 74279.45091 90873.33455 46775.14275 83097.58288 67821.68737 81264.01494 32141.312 81499.19012 48400.5865 [M+K]+ 164.043 131 7 76 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M205T161 3.567841983 0.000169946 0.002164502 0.007609531 0.026073824 1 1 1 1.568457808 Vv:V_S 0.618600245 0.256880688 up 2444 M205T161 205.0550338 205.0538737 205.055721 160.851 149.255 167.187 28 26 14012 135691.5697 31629.22251 74708.88471 124036.3097 145497.709 134606.302 41590.97565 19109.61455 39350.50391 22703.07025 36391.27596 75874.56485 100768.1153 99709.8583 56734.87433 54472.32658 23980.6821 56878.75818 55694.90667 38698.23159 9732.521118 10135.61264 18330.53754 50892.64151 22614.108 59085.2778 [M+Na]+ 182.068 [M+H]+ 204.046 33 5 237 TRUE FALSE 0 0 1 0 - - - - - - 1 2-(2'-methylthio)propylmaleate CPD-19477 2 Azatyrosine;(R)-2-Aza-beta-tyrosine C21325;C21326
M206T279 2.183534772 0.002117132 0.002164502 0.027233178 0.026073824 1 1 1 1.232182106 Vv:V_S 0.438804246 0.047089062 up 2469 M206T279 206.043731 206.0429065 206.04543 279.316 277.473 281.311 18 18 8885 27853.87721 12856.82686 19894.22609 16658.47156 17329.68889 22177.45913 32717.76 25914.33717 15471.48547 16611.8274 12255.97154 18748.9721 23203.69121 5066.122846 12370.38636 11195.77725 24218.10808 18012.63967 10232.21956 21667.95125 29679.42237 6255.237463 1742.907392 7221.595055 1436.362729 3750.114143 [M+H-H20]+ 223.058 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M206T297 2.354393014 0.00301581 0.002164502 0.033150643 0.026073824 1 1 1 1.161901417 Vv:V_S 0.524210895 0.107619909 up 2467 M206T297 206.0437221 206.043297 206.0445328 297.424 295.272 299.383 19 19 12674 110356.0138 25157.58304 25137.621 21248.55024 35643.8711 63435.288 46883.39762 50319.68953 24730.28267 17865.90127 15807.73476 35136.94312 32849.073 5950.515189 26455.24167 16652.19789 43049.79695 40821.405 32441.56435 43714.74764 19340.48454 4795.136709 1874.280407 6390.941134 2790.060081 4167.014796 [M+H-2H2O]+ 241.059 53 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-(2,3-Dihydroxybenzoyl)-L-serine C04204
M206T298 17.06559426 0.00254648 0.002164502 0.030581173 0.026073824 1 1 1 2.34278743 Vv:V_S 0.978227602 3.79E-08 up 2460 M206T298 205.9887227 205.9778494 205.9902168 298.003 294.755 323.908 15 13 11170 2815.851667 6171.6 22135.0254 16305.05048 9070.44 54577.8939 9916.982625 8739.313333 3909.514 3359.224 1980.55 2406.5745 22965.72888 4121.193237 18982.53937 9887.637308 1342.542857 9354.68 19479.1881 5424.856125 11593.16194 1863.840271 766.1513672 2481.787985 1245.3466 2188.187802 [M+K]+ 167.024 53 1 13 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M207T32 6.3299125 0.000413941 0.002164502 0.011841118 0.026073824 1 1 1 2.610555013 Vv:V_S 0.568303554 0.082865915 up 2516 M207T32 207.1736142 207.1726659 207.1750208 31.837 30.148 46.21 17 16 5377 13627.76783 5890.442526 13561.25452 8796.263496 6555.302553 8937.896514 16133.904 12934.65378 12094.00621 7162.435556 2770.46 5250.27 10203.84212 2381.485714 6831.42555 6026.776304 5156.461 1473.311667 11072.69982 5588.62725 8466.797444 5734.259 12525.43046 9631.348647 10238.82811 7943.521284 [M+H]+ 206.159 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M209T139 4.166170387 0.000412721 0.002164502 0.011841118 0.026073824 1 1 1 2.347298983 Vv:V_S 0.122757057 0.065485924 up 2557 M209T139 209.1012603 209.0984119 209.1018544 139.391 128.941 155.843 25 19 11065 92137.797 105386.1889 64923.78035 72867.51219 86583.55567 47621.01991 63400.93238 49861.15798 53373.5798 50294.31479 49188.60833 46395.74048 44936.59738 39573.61673 18349.49214 10362.30858 14875.95953 32279.21769 5304.552136 16571.84063 74182.03282 79641.85236 79041.48 73754.65784 66339.76365 53557.52654 [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 - -
M209T303 2.874395038 0.00060121 0.002164502 0.014337567 0.026073824 1 1 1 1.277258502 Vv:V_S 0.585900535 0.140150508 up 2544 M209T303 208.9990723 208.9975252 209.0011618 302.71 301.152 306.085 22 22 7177 26509.83512 29027.27436 13606.78421 16710.00695 36533.296 31698.4239 40157.368 35779.075 18163.70588 11104.20842 6693.5575 20855.52857 20861.63617 8319.707791 17350.27844 19853.51458 18015.63967 23556.73211 26119.41464 15982.59094 13978.32333 1007.64 5746.299981 1570.264 5664.425653 6803.10526 [M+3Na-2H]+ 142.05 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M209T474 3.573346537 0.000892909 0.004329004 0.01738069 0.037313859 0.972222222 0.859722222 1 1.613784923 Vv:V_S 0.626691404 0.281584044 up 2562 M209T474 209.1388892 209.1374895 209.1396971 473.894 465.832 484.008 16 14 2734 10121.265 3923.433245 9176.443026 6317.64 3130.208636 12479.05485 4705.872 6336.781875 10765.335 17831.62 8952 31118.89222 19471.89912 11612.04503 3342.764699 2208.758893 2666.597443 2037.056875 2171.173824 1110.758 3275.98763 3023.93419 3275.440646 2362.694509 3469.697685 2534.080892 [M+Na]+ 186.157 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M210T39_2 2.320267534 0.00462905 0.015151515 0.04285334 0.078198579 0.916666667 0.666666667 1 1.399442986 Vv:V_S 0.132712303 0.024403831 up 2586 M210T39_2 210.1116862 210.1107695 210.1198103 38.844 36.238 44.106 19 19 18845 41728.32133 15971.265 45645.89153 17760.52444 37311.82754 23290.32221 15443.69025 15047.00114 13259.554 12893.00476 14763.93949 17526.894 14412.09423 10692.5047 8089.509894 8839.365839 7434.464684 22130.05455 8663.506 12596.88 8682.712017 8612.597564 23794.65744 15430.08839 7590.243564 2434.57225 [M+NH4]+ 192.069 8 1 145 TRUE FALSE 0 0 1 0 - - - - - - 1 homoisoalliin CPD-13604 0 - -
M211T311 4.970330494 0.000170486 0.002164502 0.007609531 0.026073824 1 1 1 2.143437762 Vv:V_S 0.581826371 0.1584408 up 2602 M211T311 211.0279419 211.0241339 211.0318945 310.507 296.002 320.896 16 13 3076 13322.46667 2456.4 4860.431833 10975.89018 12170.77336 10932.07692 10356.31875 7984.0641 7464.377071 4769.997729 1524.156667 7439.799446 13069.10721 1784.8485 10185.98698 9545.396347 8822.754879 16465.82222 6930.0946 8606.027451 7369.908937 4831.604034 2262.083396 5528.589305 2785.003682 3795.785007 [M+CH3CN+Na]+ 147.017 [M+CH3CN+H]+ 168.999 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T310 4.295073433 0.000772153 0.002164502 0.01624502 0.026073824 1 1 1 2.034245137 Vv:V_S 0.667262988 0.156287592 up 2622 M212T310 211.5516408 211.5506383 211.5526778 309.776 306.953 320.95 15 15 6835 33067.80554 34190.40907 21161.1538 15898.99659 29711.03461 21915.58265 47537.97164 47849.23543 24570.8292 16935.37419 6330.257143 22737.60192 24245.37477 3322.409773 16133.3362 6663.3675 16427.56667 24229.50316 30494.6851 27652.04284 28580.44832 9125.401437 2502.769241 7106.2225 2215.012959 2301.903981 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M212T646 0.27362985 0.005363724 0.008658009 0.046164939 0.055991313 0.944444444 0.777777778 1 1.929650464 Vv:V_S 0.808250419 0.261164887 down 2654 M212T646 212.2002376 212.1995761 212.201112 646.4145 632.6 662.302 48 25 718 1568.263125 1687.028947 7416.530641 2028.705476 1829.435 7020.394021 1812.906 3471.351289 2852.589203 4319.533586 11369.20078 4685.811806 2014.19855 1440.718308 2809.647222 3692.026872 3772.176 2540.460783 1687.540944 15573.26898 3394.2688 1465.155125 2493.510085 10352.19654 2028.602864 1729.704737 173 1 106 FALSE TRUE 0 0 1 0 - - - - - - 1 (E)-geranylacetone CPD-12901 1 Oxidized C03527
M213T315 2.901951891 0.000524826 0.002164502 0.013156458 0.026073824 1 1 1 1.607130068 Vv:V_S 0.330533072 0.069931181 up 2667 M213T315 213.0330746 213.0269021 213.0345107 315.4645 297.998 321.616 18 16 4101 9992.138634 10387.85613 12116.13706 13636.92218 17790.20876 10694.67243 7124.977143 10467.63514 6911.910545 5336.154 4458.49215 7460.252857 8905.660358 3428.189888 4309.212625 11254.89934 9209.769368 5390.021308 6804.558625 9532.181176 6109.346558 1723.278351 4190.923729 2738.612411 5254.192411 3549.254704 [M+K]+ 174.076 [M+Na]+ 190.037 [M+H]+ 212.019 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 4-Nitroquinoline;Se-Methylselenomethionine C03474;C05690
M213T35 0.306304557 0.000596105 0.002164502 0.014302872 0.026073824 1 1 1 2.023192886 Vv:V_S 0.420190692 0.190285371 down 2686 M213T35 213.177919 213.17631 213.181288 34.906 33.557 38.179 13 13 2118 2303.784 1249.992 1626.5868 2351.953746 2501.792539 3218.178164 2032.19025 3756.699764 2594.855778 2573.119 4886.932334 2026.710484 1225.7816 3617.303813 2659.9424 3326.06169 2557.656 2678.06 2205.931416 2179.266667 3536.297916 1203.309 4881.585693 1546.179 2384.046955 4507.059311 [204][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M213T513 2.803698478 0.002099641 0.004329004 0.027166403 0.037313859 0.972222222 0.888888889 1 1.236888471 Vv:V_S 0.442508198 0.086697296 up 2673 M213T513 213.0651798 213.0642883 213.0691224 512.57 510.929 515.689 20 20 9569 45380.46578 29261.33333 16350.67286 59476.17264 50059.52082 61396.14027 65754.09056 32611.35497 29432.0754 24790.365 25644.15567 37467.94822 45833.87575 13568.82574 15485.01125 17043.8269 42590.91995 20700.11647 18117.11695 21877.85857 3695.400312 3103.736076 3216.05423 3223.732549 2614.026816 3499.033526 [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
M215T142 2.829081152 0.003923938 0.015151515 0.038860306 0.078198579 0.916666667 0.693055556 1 1.760294523 Vv:V_S 0.284477938 1.02E-08 up 2743 M215T142 215.1095416 215.1056786 215.1176659 141.666 133.93 154.125 25 20 9573 51225.85265 121745.5992 57180.23947 93949.54589 68574.1236 83887.11024 17379.21925 33349.76145 34040.59268 29548.88867 30456.88477 44570.34658 34918.22733 46882.4744 14900.0905 24134.52996 17520.65538 56248.76185 13851.1542 37685.40329 44754.52107 60169.90399 59253.70005 57450.60591 13156.72273 48647.73042 [M+Na]+ 192.122 140 10 100 TRUE FALSE 0 0 1 0 - - - - - - 2 (3S)-3-hydroxy-L-arginine;Nω-hydroxy-L-arginine CPD-15413;CPD-13518 0 - -
M215T237 0.249891909 0.005100354 0.002164502 0.044816784 0.026073824 1 1 1 1.860100578 Vv:V_S 0.325268455 0.149505418 down 2750 M215T237 215.211192 215.2065724 215.2124678 236.667 231.014 242.064 14 14 1025 1445.141084 981.863 1925.983 1150.522407 1741.36165 885.8942857 1575.190636 1427.353271 726.294 978.215 1631.879313 919.875 773.74375 1598.617759 5175.566 4269.7334 1456.844286 2764.682143 817.0128571 1563.565714 2366.860123 2215.140923 2451.067699 994.143049 1385.676453 1262.724982 [M+NH4]+ 197.174 39 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M216T298 3.672930848 0.001048822 0.002164502 0.018970778 0.026073824 1 1 1 1.613542829 Vv:V_S 0.582932428 0.091508836 up 2753 M216T298 215.5507343 215.5437262 215.5547308 297.9385 295.4 315.228 14 14 5810 102981.071 11552.76762 13441.16899 14918.56054 19766.61077 28564.33696 24383.30289 23945.9229 12865.79208 7593.812317 7170.575562 17475.19687 19378.46335 1136.99 10048.52768 9224.42757 24829.42729 21032.55 18316.19313 19980.38835 1931.67 2783.861683 1051.121252 3042.274709 1727.192118 1494.350516 [212][M+1]2+ 53 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M217T362 0.30817865 0.005614035 0.004329004 0.047483137 0.037313859 0.972222222 0.833333333 1 1.286650696 Vv:V_S 0.076586672 0.065341579 down 2780 M217T362 217.03112 217.0303217 217.0315258 361.9405 359.501 363.874 20 20 26418 9149.821875 34523.24211 18269.09158 36000.40889 62970.24 12117.55286 34883.8881 34475.85273 35397.96806 37084.229 31815.68 31730.98775 39234.16667 35978.83705 89305.81547 106514.01 91964.24533 90535.26526 48074.69179 121028.1 680.0627899 887.8046177 1633.055695 1826.679353 1836.184094 708.0434265 [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
M217T463 3.132380461 1.59E-05 0.002164502 0.003567584 0.026073824 1 1 1 1.203296057 Vv:V_S 0.257181144 1.37E-08 up 2800 M217T463 217.128979 217.1279058 217.1296314 463.236 459.971 469.969 22 22 69997 280573.9848 297007.8381 306145.8557 416947.0566 472958.8198 371526.3323 150515.6205 180528.9177 208300.7534 179069.2353 160041.1643 222034.5354 207837.08 81180.81905 120431.9134 98824.79113 186985.16 162245.3714 112562.7372 186020.0261 15655.19741 4673.07 9256.420757 8450.92627 9665.440286 9636.941358 [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
M218T463 2.63502226 7.80E-05 0.002164502 0.005489308 0.026073824 1 1 1 1.63330084 Vv:V_S 0.252216661 0.078138988 up 2831 M218T463 218.1320304 218.1316567 218.1330861 463.233 460.649 477.821 21 20 14012 32074.911 27431.99635 25675.01793 48664.58308 44076.55107 41960.31016 17084.246 17721.16867 21068.355 21125.844 15889.2825 26083.66958 21869.415 10214.68737 15199.10625 11432.60648 24146.20194 11919.89048 13531.36258 20507.73726 29089.54381 40470.75745 30788.42558 4949.732496 43039.84747 22260.79782 [218][M+1]+ 127 13 156 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Rimantadine;Memantine C07236;C13736
M219T262 0.400882846 0.002406869 0.008658009 0.029445946 0.055991313 0.944444444 0.777777778 1 1.664515866 Vv:V_S 0.494552947 6.96E-07 down 2851 M219T262 219.0258355 219.0253519 219.0278267 261.821 250.917 270.167 27 25 33720 139023.7368 84727.48094 105653.9305 122428.2383 149504.076 148610.0852 1489.7256 144311.5433 213466.0251 159669.7033 206380.5846 136246.9526 109814.19 228499.5711 96070.13619 137240.8866 79454.42291 177029.9807 143229.3627 133339.76 54408.61956 190571.0721 192308.75 150495.9486 185281.0377 171765.5639 [M+K]+ 180.063 42 13 73 TRUE TRUE 0 0 1 0 - - - - - - 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
M219T282 0.43514996 0.002829269 0.002164502 0.032076875 0.026073824 1 1 1 1.485867321 Vv:V_S 0.326958803 0.164397265 down 2872 M219T282 219.1336597 219.1318037 219.135115 282.487 279.285 286.447 21 21 5126 6506.507077 7601.8288 6324.774286 9261.555353 9742.837318 6212.74625 6646.472933 14323.36872 15840.32564 11166.59176 16975.35727 10010.07663 8353.099563 16390.54015 10795.00406 10824.98965 17576.40476 5259 4662.11214 13114.01733 26574.97929 12182.63506 8790.22325 11746.2327 26398.63288 30404.18584 187 5 222 TRUE TRUE 0 0 1 0 - - - - - - 1 geranyl acetate CPD-9758 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
M219T335 6.181286085 8.28E-05 0.002164502 0.005551504 0.026073824 1 1 1 2.297027982 Vv:V_S 0.568184585 0.105576 up 2841 M219T335 218.8849811 218.883633 218.8869271 334.763 327.624 347.694 18 16 1480 3844.262069 6913.96637 4350.986828 2707.005353 6101.442679 3490.083333 8060.323304 6598.75145 6762.089284 2113.1103 1205.107333 1753.0645 7199.263916 4422.711207 9247.038749 6445.264493 1932.977647 2056.969 2659.734 1836.390714 2522.140625 2050.565882 3088.44 8911.725289 6777.168002 3858.802 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M220T112 3.320832821 0.002811427 0.004329004 0.031944712 0.037313859 0.972222222 0.888888889 1 1.486262217 Vv:V_S 0.956935605 5.28E-08 up 2889 M220T112 220.0727783 220.0718706 220.0821042 111.683 100.019 120.534 24 23 5550 48510.89333 18009.20309 17270.24657 39210.19146 58964.52491 58406.61878 13185.76775 8860.339378 6445.183333 7557.734474 10385.9128 19815.33981 35874.9635 61024.29503 19216.32103 4455.730345 13996.69048 30848.33402 17048.55763 9090.333955 1545.712 3505.746 13953.60667 9582.565385 12319.12055 14840.13142 130 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Chlorphenesin C07928
M220T119 0.140767892 0.003456904 0.002164502 0.035998956 0.026073824 1 1 1 1.823602903 Vv:V_S 0.414787336 9.08E-08 down 2902 M220T119 220.1359895 220.1324191 220.1368866 118.9525 107.991 127.061 20 19 22895 14632.723 11422.14153 11748.7455 5135.34455 17069.66211 4879.37476 13628.93 16401.04714 15685.78514 11607.0115 10724.56385 5935.928857 8514.024375 23041.01125 41633.44295 12779.69825 125265.1952 97749.65 18574.63695 29346.37974 9467.561234 7632.247094 8581.978085 10419.84024 6605.230296 284.9444 181 3 95 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pentahomomethionine C17229
M221T161 3.417381836 0.000485349 0.002164502 0.012625951 0.026073824 1 1 1 1.671681436 Vv:V_S 0.781035993 0.079991217 up 2923 M221T161 221.0325468 221.0316437 221.0333618 161.146 150.698 181.95 29 26 29818 205754.1519 73909.20847 72976.14216 46184.95238 215195.5292 122914.0082 293736.0946 195537.0818 72982.6725 55367.11339 42922.16018 137887.8266 116623.1547 11812.662 68741.03704 84245.752 88531.14636 91640.12305 81454.38925 74931.16316 83736.7056 10735.56129 9493.471667 16345.79613 6856.552857 9319.841526 [227][M]+ [M+K]+ 182.068 [M+H]+ 220.022 33 10 103 TRUE FALSE 0 0 1 0 - - - - - - 2 imidazole acetol-phosphate;tauropine IMIDAZOLE-ACETOL-P;CPD-305 4 3-(Imidazol-4-yl)-2-oxopropyl;Azatyrosine;(R)-2-Aza-beta-tyrosine;Diisopropyl C01267;C21325;C21326;C03113
M221T393 0.388136775 0.000106972 0.002164502 0.006319948 0.026073824 1 1 1 1.853543533 Vv:V_S 0.099473867 8.85E-09 down 2920 M221T393 221.0176738 221.0157469 221.0185339 392.904 390.314 404.605 27 26 14200 12544.5375 14994.31153 10807.428 16164.664 16923.79059 13374.444 20819.94888 27165.171 26549.54042 24034.90375 22920.49067 25106.24938 25957.10526 26989.36695 30332.79474 43639.21353 35838.18633 50095.785 33856.12332 26224.95278 29719.86171 26220.9361 18615.08105 21683.91619 21601.05 24192.69856 [M+Na]+ 198.029 26 8 24 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 DNOC;2,4-Dinitroanisole C18653;C21159
M222T324 2.282567631 0.000734765 0.002164502 0.015893588 0.026073824 1 1 1 1.178819336 Vv:V_S 0.258594577 1.06E-08 up 2953 M222T324 222.0279449 222.020184 222.0293445 323.744 315.932 327.225 17 17 2726 10623.77412 6322.045545 12122.97079 9510.363735 8893.360875 10898.64615 7773.163786 5704.900421 4586.985538 5038.036364 4657.095154 3855.4152 7659.350419 7058.138644 6769.026667 6231.8724 5828.07467 4431.04 3305.422 7550.616714 2912.35 5292.652672 2309.076865 2690.849452 1608.057692 5118.499357 [222][M+3]+ 93 3 11 TRUE TRUE 0 0 1 0 - - - - - - 1 1-chloro-2,4-dinitrobenzene 1-CHLORO-24-DINITROBENZENE 1 4-Amino-2-hydroxylamino-6-nitrotoluene C16403
M222T35 0.097001552 0.000138926 0.002164502 0.007201209 0.026073824 1 1 1 2.569881844 Vv:V_S 0.653103625 0.200278932 down 2967 M222T35 222.1853741 222.1823178 222.192134 34.889 29.987 42.692 21 19 5799 1758.28 3371.831765 1559.8475 1702.0836 3956.39616 2303.629481 4396.503 3124.317176 1815.6831 8439.563865 9482.594374 3946.432 1390.5408 3583.333231 2446.08 10679.50445 3655.988889 1739.053846 5148.240728 3325.6938 6392.254118 8430.517308 9180.266455 20007.7095 11858.84703 11224.70787 [M+NH4]+ 204.148 34 7 152 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M222T411 3.040909412 6.63E-05 0.002164502 0.00520107 0.026073824 1 1 1 1.46913582 Vv:V_S 0.172746809 0.172207351 up 2963 M222T411 222.13296 222.1312723 222.1345946 411.475 409.496 412.878 20 20 21672 20600.45842 16885.44211 17661.00122 10507.342 10599.17353 14722.773 5822.45025 7810.043125 9032.9085 8246.788 8883.096316 5702.205385 7447.669412 7559.609524 4117.1466 6011.822143 5734.243846 4977.756522 2144.272 4938.7125 37112.60674 42104.30495 35866.7067 61640.57557 93364.46011 70887.1737 111 2 148 TRUE FALSE 0 0 1 0 - - - - - - 1 dihydrozeatin CPD-332 4 Dihydrozeatin;Dimethylenetriurea;Diethyl;Diethyl C02029;C06385;C04586;C04587
M222T433 0.188024648 0.000744999 0.004329004 0.016042033 0.037313859 0.972222222 0.833333333 1 1.781655669 Vv:V_S 0.516041814 5.26E-08 down 2958 M222T433 222.0599925 222.0585709 222.0606074 433.0255 419.822 443.121 18 16 65331 12974.4816 50061.37889 21743.30379 18164.91536 17503.31934 17176.80606 19886.03421 169753.0463 161831.8148 139339.6315 157851.078 156518.7307 22446.48978 144769.7561 20113.77337 21078.45088 115511.6074 17512.71113 22795.2112 16032.48019 357211.4342 361917.9532 237257.9032 45689.17377 43606.04267 301836.9529 148 14 113 TRUE FALSE 0 0 1 0 - - - - - - 2 clavaminate;L-mimosine CLAVAMINATE;AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE 2 3-(3,4-Dihydroxypyridin-1-yl)-L-alanine;Oxaloglutarate C04446;C05533
M223T478 3.354163034 6.82E-05 0.002164502 0.005259486 0.026073824 1 1 1 1.820477674 Vv:V_S 0.48478619 5.78E-08 up 2976 M223T478 222.9911999 222.9820709 222.9937474 477.649 465.865 496.022 23 20 4611 10777.54237 4185.015097 7685.224726 6942.942383 5210.820941 10628.96231 24993.221 29765.46487 21116.85217 19330.93035 15801.83636 16548.413 35985.65786 2222.926154 6664.108846 3328.854286 2366.64 7533.66129 4580.064 5971.076087 6646.824646 8974.039088 11357.907 6107.144725 6457.363333 2187.615059 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 4-sulfomuconolactone;3-sulfomuconate;tetranitromethane;L-homocysteate CPD-10420;CPD-10419;TETRANITROMETHANE;L-HOMOCYSTEATE 2 3-Sulfomuconate;4-Sulfolactone C06675;C06676
M225T302 8.274841415 0.000735126 0.002164502 0.015893588 0.026073824 1 1 1 2.183201412 Vv:V_S 0.556602717 6.71E-08 up 3025 M225T302 224.8421308 224.839996 224.8482003 302.034 300.636 302.984 14 14 4784 4208.571756 8037.843279 2814.549473 8954.903625 9565.482533 11156.9022 10303.45629 6432.551667 6565.331889 4424.912375 2173.427502 5564.575 7284.411333 453.5835833 3201.451429 4716.14 4486.46125 7342.786 4132.655333 4065.376543 229.746957 0 0 233.0510167 218.2326965 0 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M225T308_1 2.292525837 0.002763819 0.008658009 0.031701682 0.055991313 0.944444444 0.777777778 1 1.141434768 Vv:V_S 0.591286437 0.172544731 up 3028 M225T308_1 225.0083413 225.0057089 225.0097793 308.448 293.772 319.236 31 24 5468 30968.16333 24549.1843 13625.22071 38258.24286 22729.28 41857.25003 17211.99981 10738.91857 6573.8715 15139.96724 11088.55375 23666.34667 38799.62991 32375.66471 19733.48833 20879.856 14245.72736 33128.397 28966.04992 17637.39566 12313.74663 5799.783243 6966.858185 47961.63403 7417.186214 27784.87857 [M+Na]+ 202.021 35 1 347 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M225T38_1 0.078075711 0.002471774 0.002164502 0.029990343 0.026073824 1 1 1 2.269399918 Vv:V_S 0.112778311 0.095026281 down 3030 M225T38_1 225.0320551 225.0227439 225.0335563 38.299 34.427 45.803 16 15 26403 1799.55175 1217.343526 1586.382 587.1781269 2364.788954 709.15 5145.417333 6802.164083 5008.314857 6227.0125 6211.538462 6538.277143 6431.117 6356.217143 44942.44444 34538.33846 7116.763316 2556.240275 4790.278786 11132.98667 485.4333305 487.4260267 3185.692 362.6196594 174.8592654 496.9221119 [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
M226T302_1 3.375871866 0.004269194 0.008658009 0.040907019 0.055991313 0.944444444 0.777777778 1 1.105065759 Vv:V_S 0.622376511 1.08E-08 up 3054 M226T302_1 225.5522059 225.5478168 225.5527189 302.206 299.551 320.76 27 26 573976 788831.1293 1512996.136 608044.5147 1638385.652 1579572.032 2105695.14 1874415.538 1496196.849 798575.1324 591705.1417 453675.6725 934071.585 907266.9652 80903.69175 781861.7406 763416.314 1041163.817 1006234.413 1146621.793 769692.6844 124719.6508 12730.80323 4976 38519.67877 12022.74889 8482.101429 [233][M]+ [M+Na]+ 202.556 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M226T302_2 2.824192068 0.003858371 0.008658009 0.038475712 0.055991313 0.944444444 0.777777778 1 1.371355088 Vv:V_S 0.549786672 1.61E-08 up 3060 M226T302_2 226.0536856 226.0530681 226.0557491 302.232 300.835 308.476 25 25 171652 256819.4347 453089.1578 208123.503 458308.3657 474598.0436 640309.1783 525854.5991 421926.5194 233355.9367 167365.4613 143724.4689 280930.0417 272402.9219 65840.52978 208283.4 203102.9116 301071.3976 282963.3799 320747.6029 215428.6737 52426.95158 35571.14688 70486.37617 67442.77128 103269.1333 89092.19629 17 4 156 TRUE FALSE 0 0 1 0 - - - - - - 1 4-O-oxalyl-L-threonate CPD-13911 2 1-Naphthalenesulfonic;2-Naphthalenesulfonic C16201;C16202
M226T480 4.639046208 0.000724943 0.004329004 0.015783625 0.037313859 0.972222222 0.833333333 1 1.667435256 Vv:V_S 0.750192337 5.13E-08 up 3056 M226T480 225.9879572 225.9858473 225.9892107 479.874 475.876 497.452 17 16 3456 5247.805997 2614.012184 4613.583876 875.84 4783.508918 4640.245397 4109.342818 9024.259091 9599.082095 15468.87067 12785.4421 26087.35173 34642.10368 3892.090435 1507.248667 1666.885515 2803.595801 2615.805845 1959.717558 2991.77948 24571.25654 31667.51823 9839.72 10450.79456 12237.23077 24252.41355 [M+Na]+ 202.995 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M227T140 6.305744497 0.000912349 0.002164502 0.017469854 0.026073824 1 1 1 2.538224697 Vv:V_S 0.447166224 7.59E-08 up 3102 M227T140 227.1302357 227.1289493 227.1391672 139.934 135.358 154.052 15 14 3759 12676.58308 7716.783333 8852.099455 8398.929953 12819.37113 11516.41307 11895.2573 15301.27935 12654.80898 5437.138235 3370.995 7454.350585 13480.92804 6499.97344 2097.563 6142.31638 6515.292274 2427.967957 1945.260075 9440.638992 24003.89585 24836.20868 19479.15251 875.4648 19879.84657 35495.63385 [M+CH3CN+H]+ 185.101 13 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M227T302 4.470111412 0.002413661 0.002164502 0.029498347 0.026073824 1 1 1 1.366947551 Vv:V_S 0.611540223 2.46E-08 up 3078 M227T302 226.554416 226.5529039 226.5553884 302.206 300.835 304.725 21 21 31350 39170.57764 78102.48064 27195.06533 85329.98608 75423.908 107696.6216 92307.0172 73015.38047 42158.56765 32342.959 21294.1197 40166.34231 47750.51261 4568.793429 40730.19548 36936.342 48551.78421 49364.89846 52840.03 37877.80091 6145.408 967.9580231 457.0605596 2004.370201 465.6401367 1028.76536 [233][M+1]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M227T39 0.047268404 0.002634652 0.002164502 0.031086261 0.026073824 1 1 1 2.45652086 Vv:V_S 0.075999784 0.069437097 down 3087 M227T39 227.0476938 227.0399432 227.0488014 38.8935 36.514 58.484 28 21 89856 3917.46 2928.186333 5213.143615 2399.7 2663.96325 1327.029747 29121.11389 26552.111 32114.368 29844.78957 26928.77967 27243.6 26034.0465 26391.13383 131288.3526 151141.2407 26134.32063 8801.575 7155.048 39333.04889 1314.141831 305.7069766 12906.20727 348.5943998 1462.055311 4683.101 8 3 484 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 cis-2,3-Dihydro-2,3-dihydroxybiphenyl;Butylidenephthalide C06589;C16924
M227T428 0.071091696 0.000339913 0.002164502 0.010841937 0.026073824 1 1 1 2.771133624 Vv:V_S 1.049317405 3.34E-08 down 3084 M227T428 227.0154597 227.0146682 227.0217149 428.309 415.962 431.85 13 13 22555 1378.285714 1018.589373 276.9011909 616.4067078 784.7197458 555.2381287 1745.1 9545.334 22257.58308 17555.28 21066.171 3967.4104 1975.660872 52194.3711 1319.828812 1595.285282 1629.383545 2041.764603 1354.400583 1960.51946 48269.87135 55615.38 43384.24629 79604.396 98036.6125 97346.38524 108 10 44 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Aminopyrrolnitrin;6-(2-Chloroallylthio)purine;Oxaloglutarate;Bismuth C21109;C15397;C05533;C15471
M227T486 2.843425084 0.001198297 0.004329004 0.020417938 0.037313859 0.972222222 0.888888889 1 1.520788282 Vv:V_S 0.3180523 0.290898653 up 3098 M227T486 227.1131384 227.1106674 227.1135665 486.049 481.873 489.347 16 16 4622 10178.92111 11838.1305 13144.67663 6805.743636 6094.143158 16243.6875 2613.814412 3017.031556 2730.693778 2616.09 1494.207 4814.58064 3410.7081 2939.946533 2914.295938 2444.066933 6225.478316 5535.785467 2194.882054 3982.038769 2714.955139 3549.061543 2312.236908 1999.565632 2794.539358 3061.370568 132 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Carnosine;(+)-gamma-Hydroxy-L-homoarginine;O-Acetylcarnitine;4-Acetamido-2-amino-6-nitrotoluene C00386;C08286;C02571;C16420
M228T141 16.05706914 0.001486076 0.002164502 0.023044077 0.026073824 1 1 1 3.511314268 Vv:V_S 0.803797509 1.90E-08 up 3121 M228T141 228.0751178 228.0743972 228.0870773 141.499 116.547 153.612 29 22 37689 374934.5266 212247.6437 202706.1938 199769.2149 370499.0573 331426.2386 357545.5082 154166.8909 95826.36 60980.75597 52192.5084 138334.1929 135074.0764 19337.09419 4983.022 4949.6902 27370.40987 148113.3572 21247.57417 3779.278941 6053.35965 13520.50852 10373.61347 11550.41017 2013.880556 12923.21345 [236][M]2+ 140 6 132 TRUE FALSE 1 score{0.912}adduct{(M+NH4)+}name{D-Galactarate}labid{S0379} 0 1 1 D-Galactarate HMDB29881 Organooxygen compounds C00818 87-73-0 607 0 - - 0 - -
M228T302 4.136942587 0.001755 0.004329004 0.024987666 0.037313859 0.972222222 0.859722222 1 1.47382132 Vv:V_S 0.621933173 3.18E-08 up 3110 M228T302 227.5484866 227.5478065 227.554759 302.219 300.636 311.822 22 20 16404 22577 44478.546 18278.82525 49425.645 41680.60333 56308.68643 52097.29169 41392.1728 20887.23 16513.409 12171.318 24874.3956 27578.09371 2732.6667 22662.972 20597.064 25505.051 29609.308 31083.165 17721.29091 3821.043113 545.4125533 1234.392331 1329.263678 1570.435264 2889.226496 [233][M+2]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M228T320 0.296793106 0.000623389 0.002164502 0.014717228 0.026073824 1 1 1 1.469083177 Vv:V_S 0.490487087 0.086291883 down 3123 M228T320 228.0839768 228.0825082 228.0860802 319.559 315.232 322.136 17 17 17213 17587.35673 8094.268235 23055.73142 12147.51743 13403.29982 6507.632205 3376.8052 5986.7136 8949.590634 13181.52494 11921 10743.3172 3890.595857 4867.425 13550.08902 16760.31274 19103.38 13383.47778 23295.48018 14349.18383 12637.3634 49052.17333 68023.2119 54931.07368 52631.282 49627.26875 [M+Na]+ 205.094 25 7 107 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 N-Acetyl-D-fucosamine;N-Acetyl-D-quinovosamine;N-Acetyl-L-fucosamine;N-Acetyl-L-rhamnosamine C15480;C15481;C21046;C21056
M228T325 2.420253651 0.003864664 0.008658009 0.038505812 0.055991313 0.944444444 0.777777778 1 1.425908213 Vv:V_S 0.165489215 0.011169268 up 3112 M228T325 227.9744058 227.9736164 227.9759752 325.448 323.693 329.644 25 25 9364 23905.876 17041.68083 28174.848 8512.714286 20611.4885 15464.38267 12706.02371 10558.18615 9064.940538 8821.872 8079.2324 7506.681 8019.189231 8724.118333 9010.976667 6194.176667 4277.06775 8672 3510 13395.618 4709.454545 5795.111083 4523.41584 4800.894636 7564.093444 5642.65 [234][M+1]+ 47 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 2-Pyridyl;2,4.6-Trichloroanisole;Cryolite C11327;C11510;C18816
M228T441 4.630113036 0.000783274 0.004329004 0.01632794 0.037313859 0.972222222 0.888888889 1 2.368662571 Vv:V_S 0.4896255 2.77E-07 up 3125 M228T441 228.0972358 228.0964335 228.0977877 441.464 429.895 453.682 33 26 17222 90499.94311 127922.0815 64947.6933 114139.6824 134501.4415 140370.2498 48070.4136 70956.69006 169139.9943 162151.4795 69778.73778 63388.65694 148306.8837 81306.43343 70049.96952 87448.33561 157790.9811 102490.8835 29287.03071 53184.07129 190602.2176 161571.6387 78155.42197 148366.3243 247354.2423 183947.8754 [237][M]+ [M+K]+ 189.13 96 18 154 TRUE TRUE 0 0 1 0 - - - - - - 1 2'-deoxycytidine DEOXYCYTIDINE 1 Deoxycytidine C00881
M229T141 15.73491575 0.000681118 0.002164502 0.01528753 0.026073824 1 1 1 2.937817761 Vv:V_S 0.888163854 0.083881092 up 3146 M229T141 228.5768465 228.5762903 228.5773898 141.039 133.31 151.705 17 17 8797 72745.63944 41438.23021 41501.19449 39897.732 94334.11341 65067.98166 73373.91184 48986.19669 16295.72074 10584.6462 8124.842759 27136.7969 22933.075 2618.841927 5287.35 1022.737825 4775.271545 31390.79555 5398.820575 10983.75945 0 97.18008931 0 0 210.5131797 139.5881042 [236][M+1]2+ 140 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M229T327 2.332599185 0.000301285 0.002164502 0.009975187 0.026073824 1 1 1 1.250771439 Vv:V_S 0.17810697 4.21E-09 up 3148 M229T327 228.9058507 228.9039608 228.9068844 326.876 325.002 341.975 25 22 4476 11544.40316 7726.784 14947.47082 7510.048643 9296.327692 6778.134545 7585.81 6284.9535 5724.610357 5621.392857 4720.184615 3933.44 6205.593333 5294.542 5119.026 5157.8655 3360.839395 5736.0628 4281.781 8021.146667 5375.605846 4065.412 2762.871746 1345.966107 5042.076216 2480.672171 [M+3Na-2H]+ 161.95 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M229T402 2.043814856 0.000712389 0.004329004 0.015626039 0.037313859 0.972222222 0.888888889 1 1.46695712 Vv:V_S 0.09568931 1.17E-08 up 3162 M229T402 229.0810504 229.0806253 229.0823284 402.131 399.099 404.628 25 25 17771 45813.6494 41952.81619 41890.125 23222.61176 34851.08765 26680.95238 28718.28076 32128.4334 31768.06158 30830.66737 31512.76947 27325.43778 27173.9832 34508.8 16299.57438 12758.35615 21158.23974 10651.49806 9012.641425 14012.405 36761.694 29809.95875 22007.508 81791.95158 46802.64079 39624.42176 [241][M]+ [M+Na]+ 206.089 98 3 55 TRUE FALSE 0 0 1 0 - - - - - - 4 pyrimidin-2-one-ribonucleoside;2'-deoxyuridine;DIMBOA;betalamate CPD0-1312;DEOXYURIDINE;CPD-6366;CPD-8651 4 Deoxyuridine;DIMBOA;5-(2'-Formylethyl)-4,6-dihydroxypicolinate;Betalamic C00526;C04720;C05654;C08538
M230T302 3.879943414 0.004582818 0.004329004 0.042626734 0.037313859 0.972222222 0.833333333 1 1.571228266 Vv:V_S 0.608618561 1.65E-08 up 3180 M230T302 229.5465583 229.5450555 229.5484573 302.122 300.532 311.765 13 13 3076 2384.264346 4125.936429 1876.606168 4561.597667 7289.058667 4181.838182 5870.278 4315.163333 2682.769399 1324.774287 1005.353353 2939.618462 4272.953143 844.3413137 2737.92392 4000.518 2214.216 3748.25 3416.409643 3098.038667 1456.58283 0 481.2407354 235.182878 0 420.0531499 [233][M+3]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M230T419 2.508076352 0.000872161 0.002164502 0.017175869 0.026073824 1 1 1 1.15341325 Vv:V_S 0.281129843 5.75E-09 up 3195 M230T419 230.1015272 230.100629 230.111829 419.166 410.925 434.488 25 25 10711 48004.236 48341.39942 34326.44583 35581.24267 37833.3581 50343.03814 20898.09522 22759.90065 25012.88205 28158.41519 24686.6411 25853.20286 45377.24173 27253.33565 19700.6982 22974.0395 15137.28 42372.8165 28254.61389 32259.72931 10250.72438 2346.312857 1798.178333 35040.72822 7086.551522 12928.0527 14 3 187 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 N-Hydroxy-MeIQx;N-Ethylglycocyamine;Miglitol;2-Deoxy-2-dimethylamino-alpha-D-Glucose;Danielone;n-Propyl C20291;C02852;C07708;C12067;C10674;C11155
M231T142 3.759793646 0.000974008 0.004329004 0.018205751 0.037313859 0.972222222 0.833333333 1 2.023891321 Vv:V_S 0.052484491 0.021485113 up 3229 M231T142 231.0830477 231.0746048 231.0841213 141.7615 131.36 162.138 32 26 63624 673993.2694 776729.9252 848305.7054 327280.0755 852653.532 591492.4456 348287.8813 326649.5687 331734.6626 313595.3004 300644.8577 304247.3547 310790.1097 339008.145 123045.0802 77166.84029 110330.7884 378837.0572 84925.91805 229984.9756 266707.1005 186897.9413 42892.91973 146184.6294 141680.8935 202319.5576 [250][M]+ [M+K]+ 192.122 140 24 90 TRUE FALSE 2 score{0.9149}adduct{(2M+Na)+}name{DL-a-Hydroxybutyric acid}labid{L0121};score{0.8509}adduct{(2M+Na)+}name{β-Hydroxybutyrate}labid{S0128} 0 1 2 DL-a-Hydroxybutyric acid;β-Hydroxybutyrate HMDB00008;HMDB00357 Lipids and lipid-like molecules;Lipids and lipid-like molecules C05984;C01089 600-15-7;300-85-6 11266;441 0 - - 0 - -
M231T323 2.323529898 0.00162307 0.002164502 0.024063596 0.026073824 1 1 1 1.245390735 Vv:V_S 0.200844575 0.200749306 up 3215 M231T323 230.921585 230.9192449 230.9223054 322.934 321.813 327.225 13 13 4142 9462.375 6653.106923 8404.365063 8877.277231 6667.508813 9387.02925 7004.872571 6403.636444 3727.926 5015.905455 5638.809231 4346.917587 6863.660709 5469.101349 2128.146667 5574.75124 3155.140278 4042.180786 1841.715347 3426.511562 3916.2356 874.2913886 2345.000717 0 2296.430393 424.44 93 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2,5-dichloro-trans-dienelactone CPD-10636 1 2,5-Dichloro-carboxymethylenebut-2-en-4-olide C12834
M231T387 2.767719748 0.000164598 0.002164502 0.007545509 0.026073824 1 1 1 1.600893931 Vv:V_S 0.173812242 0.116860901 up 3245 M231T387 231.1442617 231.1433401 231.1451894 386.802 383.368 389.377 21 21 7200 51428.75966 25516.60321 29412.93636 45860.33478 47379.27273 39530.13706 20141.05224 24296.48778 21272.89583 20831.55148 18687.1001 18524.39145 12752.23489 16014.70588 7734.89125 8765.54619 14977.34435 12955.08588 8195.353096 19836.419 8170.692 3174.892727 10410.17467 8721.445978 12331.01096 10523.43943 [M+Na]+ 208.16 73 4 47 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M232T324 0.100193207 1.76E-05 0.002164502 0.003567584 0.026073824 1 1 1 2.933401794 Vv:V_S 0.587920481 5.42E-07 down 3263 M232T324 232.0724607 232.063781 232.0747294 324.478 301.248 330.005 14 13 5294 8059.636833 12595.3208 12219.68 10261.74007 12029.94062 12783.62533 9466.292348 14950.16798 4334.709412 1766.0646 6361.996457 9875.730034 2890.8 10745.64504 12446.69085 13330.85439 7802.790647 10948.63518 12227.29339 10552.51863 7716.52 15317.07133 3323.197857 15867.62533 4510.426992 8318.536023 149 7 373 TRUE TRUE 0 0 1 0 - - - - - - 2 (S)-mecoprop;(R)-mecoprop CPD-15724;CPD-15723 11 2-Hydroxyiminostilbene;3,4-Methylenedioxymethamphetamine;Butamben;Heliamine;(-)-Salsoline;Isoprocarb;2,3,5-Trimethacarb;Clofibric;Mecoprop-P;Mecoprop;(S)-2-(4-Chloro-2-methylphenoxy)propanoate C16604;C07577;C07875;C09460;C09640;C18418;C18957;C13700;C18608;C18742;C20686
M232T434 3.418985318 0.005053115 0.002164502 0.044668774 0.026073824 1 1 1 1.962463095 Vv:V_S 0.455311589 1.69E-08 up 3264 M232T434 232.0808083 232.0774497 232.0831521 434.1565 428.756 446.527 30 22 13581 12215.45603 10054.87067 10923.88155 17139.88571 17284.8 11969.03382 17664.83435 15555.93118 18069.722 17374.1301 16230.47012 15939.52941 40399.27368 12490.90625 8895.335612 1280.268 6483.628333 7574.775 5547.684783 9682.971882 43386.13184 33209.59344 42236.99704 7284.130588 58473 35508.98944 [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
M234T232 6.709625643 0.001535654 0.008658009 0.023356646 0.055991313 0.944444444 0.75 1 2.346697869 Vv:V_S 0.652519374 4.59E-08 up 3326 M234T232 233.9553889 233.9538772 233.9564639 231.938 228.488 233.777 15 15 3679 11634.46543 3272.64 9934.553067 3916.131545 6033.6675 1235.524 4471.0325 2162.048 1407.819 2442.782286 2386.2398 942.9171429 1440.234545 155.6250068 563.755 434.9888424 432.5626717 598.3669327 2526.987429 427.8644501 249.6440652 0 401.924585 482.4756249 87.34377136 458.8738903 200 2 161 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M234T258 0.369194591 0.004826081 0.004329004 0.043772124 0.037313859 0.972222222 0.888888889 1 1.100249336 Vv:V_S 0.102164417 0.048677378 down 3344 M234T258 234.0964879 234.0957345 234.1097149 258.4275 244.89 261.306 26 26 29283 66267.45 55494.33938 33093.69682 155404.8516 127514.7183 91570.14453 110254.2779 98719.1122 108230.5081 90954.86769 93723.28044 82024.39887 85527.36 84020.68691 171130.0691 118929.9048 189006.6163 269637.1005 275850.7923 214346.2986 21938.1998 14776.37 2344.462722 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
M234T29 0.399959376 0.001736562 0.004329004 0.024858827 0.037313859 0.972222222 0.833333333 1 1.565551189 Vv:V_S 0.324344025 0.215842548 down 3355 M234T29 234.2206873 234.2170176 234.2228893 29.347 28.084 43.945 23 22 3692 1819.822222 3695.201842 2924.973333 2032.45625 2850.3405 2109.9975 2813.932636 2488.777333 3724.789181 2954.701333 2206.211429 4043.022752 1923.504909 1446.448571 7248.3504 4291.3206 4734.5775 6870.2275 4555.7204 3049.418154 5108.519343 3231.561231 3759.151316 5681.1938 3887.466667 1829.7 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M235T161 2.863206766 0.000293384 0.002164502 0.009883439 0.026073824 1 1 1 1.933682283 Vv:V_S 0.222947902 0.060939094 up 3379 M235T161 235.1184193 235.1177099 235.1190904 161.133 157.45 178.481 26 26 29494 137271.6253 87336.89346 174427.6259 116420.393 109481.487 147672.261 111258.1044 83794.88357 62711.41543 78081.90455 66604.82482 58780.45435 58281.71429 66531.0688 32017.84167 35043.477 21037.63565 57664.13793 36972.77455 42152.17581 59549.78373 60948.58368 76375.15617 42799.05465 114257.0814 65690.6019 [261][M]+ [M+H]+ 234.109 33 19 255 TRUE FALSE 1 score{0.9047}adduct{(M+H-H2O)+}name{His-Pro}labid{n01092} 1 score{0.8881}adduct{(M+H-H2O)+}name{His-Pro}labid{n01092} 1 1 His-Pro - Organic acids and derivatives - - - 0 - - 1 3,3'-Dimethylbenzidine C14443
M235T202 2.909408005 0.000147663 0.002164502 0.007248272 0.026073824 1 1 1 1.695196801 Vv:V_S 0.697282123 0.113219816 up 3371 M235T202 235.0655409 235.0642017 235.0664877 202.111 197.574 207.959 25 25 11133 18542.75595 7402.713857 11567.70214 18562.34928 17573.08217 33854.7558 21287.85789 10957.21371 11993.29931 15068.21622 14390.61364 37108.86742 53656.00781 56401.47384 18154.1525 7988.328519 6490.4 11363.8615 11044.31784 11470.10233 24471.07654 29134.56459 15015.7518 82299.86344 26771.94517 76083.50679 99 7 273 TRUE FALSE 0 0 1 0 - - - - - - 1 3-isopropyl-7-(methylthio)-2-oxoheptanoate CPD-19490 0 - -
M235T307 0.010542799 0.003781584 0.002164502 0.038130436 0.026073824 1 1 1 3.389131297 Vv:V_S 0.724545251 0.210128715 down 3356 M235T307 234.5778255 234.576338 234.5785228 306.672 302.395 310.976 21 21 89302 4473.06975 1152.538863 8784.906 2913.545471 3689.475911 1265.56862 7851.643077 9348.974364 45093.25013 72386.14565 78299.31453 43247.21435 47606.05325 122777.4161 270964.2 482729.3853 29513.948 3740.1 121874.8176 10121.78 2697.251042 6632.869105 50388.17 2736.128 41551.8449 34026.9375 [254][M+1]2+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M235T312 3.508791521 0.000807454 0.002164502 0.016505572 0.026073824 1 1 1 2.012280738 Vv:V_S 0.491348389 0.190965966 up 3384 M235T312 235.162409 235.1605986 235.166098 311.821 309.542 315.415 20 20 10300 18369.27185 15757.82929 18872.271 10244.21563 11918.105 9565.6379 10836.85333 12168.4629 6428.438556 5711.661213 4218.792417 17450.58059 11262.82475 5217.29 8050.086442 7088.565333 7528.37189 11201.184 2783.051132 7569.829102 28590.18367 12659.25818 8876.216 12799.3125 13166.9175 12782.71218 [M+Na]+ 212.173 38 2 124 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M235T478 2.981174845 2.83E-05 0.002164502 0.003837189 0.026073824 1 1 1 1.635648862 Vv:V_S 0.595340416 1.06E-08 up 3364 M235T478 235.0113205 235.0094601 235.015445 477.781 472.936 485.708 15 15 2050 6825.605194 3027.593765 3725.507551 4466.784369 4917.316631 7646.913874 8849.53 7133.825273 9325.847091 11692.47178 11140.04138 15093.8002 29892.74116 7435.230093 3050.449769 2321.975 3139.683667 4641.734458 3446.026583 2863.647067 29941.33527 17468.49225 12148.323 11855.54307 8588.439545 11407.452 [M+Na]+ 212.018 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Se-Methylselenomethionine C05690
M236T162 2.257518888 0.000909183 0.002164502 0.017469854 0.026073824 1 1 1 1.325161336 Vv:V_S 0.278735418 0.153952235 up 3412 M236T162 236.1212816 236.1124607 236.1231834 161.67 156.69 178.481 25 25 4539 20802.33692 12592.21218 22134.85071 18956.47109 10708.68924 20412.94 15535.9204 9605.548733 11347.119 12816.88865 8557.954615 5719.321778 9387.040632 12764.66667 10196.914 6286.575 6551.407895 5796.635 7012.919077 6484.573714 8385.952211 7238.436751 13069.39222 5094.7274 21189.10684 8368.665375 [261][M+1]+ 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M236T303 2.732527008 4.87E-05 0.002164502 0.004740242 0.026073824 1 1 1 1.297843273 Vv:V_S 0.735224936 0.081819142 up 3397 M236T303 236.0225392 236.0219142 236.0229426 303.234 300.192 306.785 26 26 193181 701351.0632 539665.6068 313989.2985 448168.685 713902.113 725486.1748 1187902.28 980496.5067 418404.3515 267427.4731 215541.95 504236.3969 478497.5092 50526.49437 404383.6947 447140.232 468836.7242 491226.6318 543117.9999 410219.1213 477601.5793 66697.517 21179.94294 56228.27091 15621.65405 26312.16041 [262][M]+ [M+K]+ 197.058 17 21 813 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 5-Sulfosalicylate C16199
M236T478 2.791445551 8.75E-05 0.002164502 0.005608741 0.026073824 1 1 1 1.422374934 Vv:V_S 0.524102306 2.50E-07 up 3396 M236T478 236.00689 236.0055038 236.0090391 477.88 473.575 493.76 14 13 1819 2976.199013 1749.791749 2025.748791 2760.386102 1867.74269 4559.563796 992.2818182 3856.589 10231.59844 8765.566667 6008.13125 11538.666 8643.432778 4603.581958 1307.862813 1223.927727 1505.40625 1853.957698 1390.505505 2541.41889 9080.407935 11169.1044 8625.288259 6776.791412 8065.264054 6910.79265 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 0.030864387 4.90E-05 0.002164502 0.004740242 0.026073824 1 1 1 3.562701547 Vv:V_S 0.683182466 3.22E-08 down 3430 M237T226 237.0324504 237.029026 237.0394931 226.271 222.78 244.171 22 18 4350 13392.7 6012.533895 5558.38575 4695.530538 14713.36364 4728.790316 5453.99015 6208.427439 5495.831379 2688.082 11508.0288 15811.122 1304.73 6850.571863 10906.69222 2632.416364 70339.70653 8230.23619 1589.34809 14475.96 1556.796257 793.9502258 721.9139069 753.612793 183.7009975 1104.44266 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
M237T304 2.867459748 0.000136037 0.002164502 0.007140131 0.026073824 1 1 1 1.34793128 Vv:V_S 0.666785372 0.06072758 up 3427 M237T304 237.0258068 237.0220582 237.0266695 303.6085 302.006 318.374 24 23 18113 76822.9671 66043.485 34667.28324 55756.22 79553.18476 76096.71286 119510.0617 104006.3238 46534.212 30448.75267 22358.76125 57557.15007 59594.43194 9618.073846 48892.947 66207.99944 57554.50775 61293.94586 62246.28348 43620.99683 54437.75026 7817.255938 1873.874286 7588.983529 8409.790109 12273.82515 [262][M+1]+ 17 4 110 TRUE TRUE 0 0 1 0 - - - - - - 1 mimosine MIMOSINE 3 L-Mimosine;Clavaminic;4-Nitrophenyl C04771;C06660;C03360
M237T354 0.430256434 0.002691515 0.004329004 0.031361884 0.037313859 0.972222222 0.833333333 1 1.284092207 Vv:V_S 0.36558687 8.50E-08 down 3425 M237T354 237.0032142 236.9960721 237.0041734 354.269 348.89 362.666 25 25 25216 44189.20667 48855.75652 32192.175 73125.69 65435.82625 97754.69053 21395.13763 42211.29815 47544.85935 35816.1792 52928.09556 56055.98562 31781.172 71443.70229 59569.38333 44398.10667 83963.22526 28948.42326 54677.923 47897.95263 32919.68 23813.09931 6565.108667 72943.95574 8153.958881 19857.76923 [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
M238T412 3.080306147 0.00012362 0.002164502 0.006759979 0.026073824 1 1 1 1.467542349 Vv:V_S 0.326504794 2.51E-08 up 3471 M238T412 238.1178392 238.1075576 238.1191033 412.2965 393.387 428.074 30 24 35318 269650.8046 63403.31893 120971.3465 205508.2476 148940.9617 141171.71 47822.95156 121595.5843 146974.2422 100902.6113 91658.24667 159871.9303 97057.85138 97634.23333 38652.1044 47406.27964 57056.83369 34741.54167 46378.00013 68565.86671 30522.09922 12618.56164 7042.2195 26879.21744 17112.47589 17980.32548 [271][M]+ [M+Na]+ 215.133 55 13 270 TRUE FALSE 0 0 1 0 - - - - - - 2 O-succinyl-L-homoserine;N-hydroxy-L-tryptophan O-SUCCINYL-L-HOMOSERINE;CPD-13026 4 5-Hydroxy-L-tryptophan;5-Hydroxytryptophan;Jasminine;N-Hydroxy-L-tryptophan C00643;C01017;C09985;C19716
M239T319 0.335719982 0.002527528 0.002164502 0.030446871 0.026073824 1 1 1 1.720268727 Vv:V_S 0.353674687 0.253637838 down 3500 M239T319 239.1021307 239.0912022 239.1045933 318.807 310.976 320.787 15 15 15419 6899.640849 8411.233032 2218.26 7256.915501 7151.707402 3367.2694 3623.293526 10279.52001 6120.074 12644.13462 13606.83538 12812.99343 9907.863794 10383.1115 13747.63266 18469.48221 12450.47813 9861.774339 9232.611176 8270.582166 10270.30714 17710.41316 41792.24811 9329.662222 40081.64375 31640.82778 [M+Na]+ 216.118 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M239T361 0.224208803 0.000364066 0.002164502 0.011234449 0.026073824 1 1 1 1.771957381 Vv:V_S 0.086205761 4.20E-09 down 3484 M239T361 239.0128433 239.000049 239.0138568 360.5435 350.133 363.874 30 23 39445 7974.603 26786.04381 24759.8085 23357.08057 33978.88 14657.456 28925.81155 28222.06447 26470.70195 26044.36625 25075.75 21199.30639 26185.23212 22750.79389 108280.0917 186471.4393 60058.88 98178.62368 48181.76647 69024.83471 6193.37 6681.689843 7800.751825 12734.524 8382.769189 2913.462857 [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
M239T409 5.043564063 0.004217302 0.002164502 0.04054196 0.026073824 1 1 1 2.142791928 Vv:V_S 0.47831683 7.18E-08 up 3495 M239T409 239.0734995 239.0718968 239.075302 409.21 405.877 411.158 17 17 5649 29412.30896 2331.29 3983.36 7560.419063 10485.79067 22858.67038 3196.8155 5229.614833 7890.856889 7701.177 4492.9675 6401.450311 14165.81557 6749.644091 5362.342857 8394.536 5967.36 7917.323639 7931.260526 8285.3104 10035.05949 9550.904836 13587.27789 10019.35279 13577.58195 12066.39373 [270][M+1]+ 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M239T451 2.630870653 0.001494168 0.004329004 0.023107119 0.037313859 0.972222222 0.833333333 1 1.354974468 Vv:V_S 0.24488995 0.247861388 up 3509 M239T451 239.1386461 239.1374563 239.1482945 450.8785 430.184 462.764 24 23 13948 73857.21608 28474.45 115070.84 81602.80534 87860.12138 77166.72 20262.49533 53395.84022 47365.53516 47399.33743 44176.64 42497.25358 55652.56915 46051.40362 23485.64706 28833.54875 27228.14773 21278.05067 39665.68917 33608.81039 32092.74304 29279.26938 21492.67779 7893.783333 13077.825 15851.10808 [273][M]+ 29 12 67 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Atractylone;Furanodiene;Metaxalone;Carbofuran C16919;C16959;C07934;C14291
M240T262 2.470820259 0.00016494 0.002164502 0.007545509 0.026073824 1 1 1 1.589813753 Vv:V_S 0.101006426 0.064308954 up 3525 M240T262 240.0968803 240.0955246 240.0979565 262.359 261.201 263.267 15 15 10423 33036.18966 31432.14818 43342.01506 26949.5046 33039.22111 38846.38034 24016.21907 20578.67345 22286.49966 23829.97143 19565.09333 20602.07765 19592.80291 16985.057 13800.03525 7579.005625 14927.88544 14674.803 7289.962588 15406.65576 19073.61318 19771.84533 6867.789176 13897 5851.935857 8453.323196 42 6 117 TRUE FALSE 0 0 1 0 - - - - - - 1 L-histidinol-phosphate L-HISTIDINOL-P 2 N-Acetyl-L-citrulline;Metoxadiazone C15532;C17532
M240T303 3.13003175 3.75E-05 0.002164502 0.004364249 0.026073824 1 1 1 1.646365357 Vv:V_S 0.583465108 0.122075324 up 3519 M240T303 240.0153734 240.0128385 240.0185707 303.474 301.554 317.263 23 23 5810 29906.77096 17646.76148 8814.3645 12483.78536 21487.872 21518.016 29664.9474 26135.05574 10945.69437 9550.500966 5807.7108 19096.94268 20431.178 4393.123 14717.62655 15915.23025 14261.90148 15367.8736 21491.13019 12216.44691 12539.04773 1605.1709 5452.874467 4891.984333 10928.65562 10466.96077 [262][M+3]+ 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 4-sulfomuconolactone;3-sulfomuconate CPD-10420;CPD-10419 2 3-Sulfomuconate;4-Sulfolactone C06675;C06676
M240T452_2 2.83683414 7.31E-05 0.002164502 0.005448961 0.026073824 1 1 1 1.428653308 Vv:V_S 1.295870676 3.30E-08 up 3531 M240T452_2 240.1407944 240.1327385 240.1428946 451.693 437.139 480.845 27 22 65497 11687.34533 6295.218682 16468.7987 14688.18705 13815.23267 12863.3093 8408.3535 9402.7485 10814.996 7045.232727 6148.896667 8891.064 12080.21429 66505.70286 6177.109311 6742.111765 6188.58763 6010.073077 4041.41375 3786.130714 57750.45483 7048.774194 5356.414929 255401.8574 7293.771429 58424.99825 [273][M+1]+ 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Butylate C14323
M241T182 4.385128609 0.001226899 0.004329004 0.020711761 0.037313859 0.972222222 0.833333333 1 2.043912165 Vv:V_S 0.877707332 0.070368423 up 3545 M241T182 240.9861444 240.9845142 240.9872827 182.313 175.906 191.14 15 14 3999 45806.96352 7083.654404 4659.311215 19870.83663 22228.69211 26808.13211 32817.66911 11142.47245 5800.559435 5646.51108 3646.150545 27833.87705 34659.50727 3133.662583 30489.67082 11860.1472 7406.738294 22442.67297 45635.96632 11161.37231 8510.141003 2972.854733 1723.283191 9896.685417 1040.30445 3660.277726 184 5 25 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 D-Erythritol;D-Erythritol C03494;C21294
M241T460 0.316678099 0.001106457 0.002164502 0.019391801 0.026073824 1 1 1 1.70212622 Vv:V_S 0.511994585 1.20E-08 down 3559 M241T460 241.0812366 241.0803387 241.0891633 459.523 451.387 471.007 14 14 10866 11306.26331 4032.729 5835.636429 11463.50915 8536.047262 12263.25176 8877.557667 10668.41687 9607.445595 7294.799333 8256.724118 5704.927333 2089.323789 17118.83522 7505.020458 8895.337158 16313.12088 5648.407445 3923.230632 11624.75653 20123.44833 20665.13647 31919.99533 18231.4035 43635.84 28751.294 [M+H-H20]+ 258.086 54 2 124 TRUE TRUE 2 score{0.9553}adduct{(M+H-2H2O)+}name{gamma-L-Glutamyl-L-glutamic acid}labid{L0352};score{0.8891}adduct{(M+Na)+}name{5-L-Glutamyl-L-alanine}labid{S0346} 0 1 2 gamma-L-Glutamyl-L-glutamic acid;5-L-Glutamyl-L-alanine HMDB11737;HMDB06248 Organic acids and derivatives;Organic acids and derivatives C05282;C03740 1116-22-9;5875-41-2 92865;440103 1 5-methyluridine CPD-15123 2 (1-Ribosylimidazole)-4-acetate;Spongothymidine C05131;C16744
M242T118 4.966460361 7.33E-05 0.002164502 0.005448961 0.026073824 1 1 1 2.008515009 Vv:V_S 0.777862158 0.070003629 up 3596 M242T118 242.0925327 242.0902527 242.1034295 118.313 107.67 131.36 15 14 3825 53993.01166 29724.45 30026.57577 19712.56765 33128.135 53786.605 36823.84444 13817.42359 3935.896 10136.51461 11081.72086 7733.909889 11029.36179 6940.944158 6675.095911 9675.875684 6848.016343 7846.994803 7046.088641 3637.1616 7869.792551 5821.674005 5161.837036 7781.754042 5570.9993 828.0797143 181 2 143 TRUE FALSE 0 0 1 0 - - - - - - 1 phenazine-1-carboxylate CPD-9522 4 Benquinox;N-Phenyl-1-naphthylamine;N-Phenyl-2-naphthylamine;Phenazine-1-carboxylate C18924;C14405;C14694;C21442
M242T315_1 3.451305084 0.004914859 0.002164502 0.04411698 0.026073824 1 1 1 1.653692389 Vv:V_S 0.442499454 4.88E-08 up 3586 M242T315_1 242.0331096 242.032094 242.0339747 315.275 297.309 320.787 31 22 12849 86759.63059 42665.55206 144953.9062 25267.33733 42095.9125 42857.7584 63672.58863 61074.46326 107145.38 76439.08756 44339.76077 62425.94229 83970.86583 11843.52982 59940.72791 35313.68617 49995 25918.62 42094.40173 68700.69155 132165.2994 21781.1925 8872.8052 18393.61746 8396.188024 9772.910099 [M+CH3CN+H]+ 199.999 [M+CH3CN+H]+ 199.999 36 4 231 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M244T31 0.324640734 0.000288136 0.002164502 0.009842694 0.026073824 1 1 1 1.880069954 Vv:V_S 0.279771507 0.074977027 down 3676 M244T31 244.205102 244.2019865 244.2109262 30.781 29.913 36.71 22 22 2734 5286.663158 3193.402727 4411.650833 2302.58875 5397.147368 3416.345765 3295.248 2522.344133 1780.543333 3640.403933 4190.673333 2849.641667 2134.009077 3549.971176 7356.0025 4668.42825 4493.833333 6565.009231 6619.116241 5303.895385 5886.792871 3755.816 5066.206076 5032.995 2617.65 3785.914963 [M+K]+ 205.246 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M245T118 5.038742313 0.000337847 0.002164502 0.010841937 0.026073824 1 1 1 1.977347496 Vv:V_S 0.383464766 3.42E-08 up 3700 M245T118 245.0989137 245.0951766 245.0996882 117.669 93.991 129.436 30 23 17238 120652.2275 84317.94096 273040.9544 246937.7068 192728.5016 151334.6739 68425.80463 43972.22261 41125.55564 80523.59265 87497.49362 36068.09746 36470.5515 82615.99066 27611.19848 13167.03 14921.53878 5884.3855 21856.88635 32768.87968 36791.24974 6786.908571 30829.54909 28281.46073 10530.88056 4059.681231 71 15 47 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 IBMX C13708
M245T151 0.09521276 3.23E-05 0.002164502 0.004002707 0.026073824 1 1 1 2.750443832 Vv:V_S 0.350484686 1.75E-08 down 3693 M245T151 245.0625129 245.0615658 245.063315 151.074 132.32 165.027 19 16 13676 28646.55059 14254.04745 24361.5 20259.12828 33384.29048 26096.75649 32769.11553 33176.54641 37838.28226 30879.53084 31751.81835 20265.3918 7328.332364 25313.40217 65236.09214 35073.98914 81376.8408 119027.1056 86867.07515 76789.1875 61792.26323 80688.21597 29189.51633 38106.09766 63090.00586 42263.43126 102 10 39 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 6-Acetyl-D-glucose C02655
M245T158_2 0.114745842 0.00038382 0.002164502 0.011424234 0.026073824 1 1 1 2.621024334 Vv:V_S 0.609432069 1.41E-08 down 3718 M245T158_2 245.225405 245.2236039 245.2279065 157.899 132.628 163.565 15 14 1753 8165.526401 6620.477923 2890.881364 2993.601714 5786.690128 4064.243219 1199.528 1934.175 2185.456 2646.363636 5574.817291 3782.860231 561.556 4047.219236 4735.69 3058.889769 3812.687778 7190.915625 2396.631 3558.980667 4952.552519 4893.417538 5991.314707 2406.684107 5988.510086 3403.967428 125 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M245T313 4.49350132 0.000145436 0.002164502 0.007248272 0.026073824 1 1 1 1.694364624 Vv:V_S 0.680414592 0.272974232 up 3678 M245T313 244.5389341 244.5377355 244.539608 312.92 310.934 315.235 20 20 8202 36558.16255 23293.58 10353.254 23460.63467 29312.38031 31238.41184 16314.9052 7886.731667 5478.63 7873.063333 2564.782714 17324.32629 21037.25785 3456.929464 24722.52282 18400.944 10292.13215 17552.58713 42918.63555 17321.61954 3105.978955 1132.176123 770.4462891 3760.8775 1001.268038 1349.332047 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M247T141 12.96430486 1.22E-05 0.002164502 0.003165512 0.026073824 1 1 1 3.023122836 Vv:V_S 0.85675026 1.69E-08 up 3769 M247T141 247.0480473 247.040593 247.0487571 140.702 106.791 157.305 29 22 12645 178430.4556 87493.86884 30857.4 101121.705 183032.415 98512.29111 179994.0587 141596.7504 60742.9192 21686.196 12459.169 83727.76563 77287.77917 1291.362 40615.54847 27108.18702 37736.67333 101524.0051 43847.16279 59043.46332 81891.11763 97053.72517 50015.46912 53309.40374 1890.448435 1769.334615 [289][M]+ 140 14 90 TRUE FALSE 0 0 1 0 - - - - - - 1 phenazine-1-carboxylate CPD-9522 4 Phenazine-1-carboxylate;L-Kynurenine;Kynurenine;Formyl-5-hydroxykynurenamine C21442;C00328;C01718;C05647
M247T303 2.695415587 9.42E-05 0.002164502 0.005800711 0.026073824 1 1 1 1.353314418 Vv:V_S 0.639718019 0.047878089 up 3771 M247T303 247.0595038 247.0475378 247.0622634 303.17 294.413 320.157 31 25 62399 169147.4912 149069.4476 98090.92667 131279.6212 187929.4181 199202.5722 313286.9532 227615.5229 107804.7772 77231.4102 56999.40983 144152.3764 138894.165 43703.12692 125083.728 105322.1358 115544.012 139822.5133 151018.677 128964.1231 86076.67633 22085.84986 18139.71636 47018.26723 10141.09846 25912.49143 [290][M]+ [M+K]+ 208.096 17 6 67 TRUE TRUE 0 0 1 0 - - - - - - 3 2,3',4,6-tetrahydroxybenzophenone;cycloheptadienyl;sinapate 2346-TETRAHYDROXYBENZOPHENONE;CPD0-1681;SINAPATE 7 Glycerophosphoglycerol;Isopimpinellin;2,3',4,6-Tetrahydroxybenzophenone;Pimpinellin;Sinapate;2-Benzylmalic;3-Benzylmalic C03274;C02162;C06355;C09285;C00482;C20653;C20654
M247T376 2.058695747 0.001265171 0.002164502 0.02100935 0.026073824 1 1 1 1.512840588 Vv:V_S 0.282151869 5.27E-09 up 3768 M247T376 247.0474515 247.0458357 247.0533789 376.441 373.468 392.823 23 22 3965 11549.17091 8076.328 11407.89907 9048.864 10077.7 11538.21867 4867.698 8263.78575 9093.6268 8213.911333 7582.64 7996.6975 13345.9445 9555.682187 7340.4858 5899.206154 9045.740471 7416.83027 3940.65 6473.862727 7361.662714 8629.516875 9077.64 12524.88591 17300.23971 13233.11869 3 2 75 TRUE TRUE 0 0 1 0 - - - - - - 1 phenazine-1-carboxylate CPD-9522 4 Phenazine-1-carboxylate;L-Kynurenine;Kynurenine;Formyl-5-hydroxykynurenamine C21442;C00328;C01718;C05647
M247T480 3.330316676 0.001393045 0.002164502 0.022435656 0.026073824 1 1 1 1.279372145 Vv:V_S 0.56467828 5.82E-08 up 3766 M247T480 247.0019925 246.9972909 247.0034079 479.596 475.876 492.023 20 19 3675 3251.912846 949.32 1144.943269 979.2388125 3157.598874 3774.214703 7362.632258 8498.463474 7022.492571 12851.05241 11946.43446 17698.014 23508.01807 3522.298 1712.5432 1218.554474 496.57 1726.833764 1044.001144 1761.581495 24364.38174 31816.38661 10314.6963 10404.43829 7085.656 17930.07057 [M+Na]+ 224.007 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M248T303_1 2.669346933 0.000140403 0.002164502 0.0072084 0.026073824 1 1 1 1.216741453 Vv:V_S 0.691496038 1.82E-08 up 3806 M248T303_1 247.5613109 247.5588791 247.5635517 302.528 301.296 305.427 23 23 16062 36469.08231 38573.1424 27287.85667 32497.30611 43836.78133 47898.25544 72518.65159 50964.68127 25030.73667 17672.3108 14163.21771 31402.48832 30995.24925 3769.83325 28758.6 27193.03987 21366.6 35721.46875 37041.16117 34409.6115 15721.53012 2223.805188 1706.02121 1923.39 1536.595837 1691.04 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M248T303_2 2.256395265 0.001193828 0.002164502 0.020417938 0.026073824 1 1 1 1.221923608 Vv:V_S 0.572521467 0.07389218 up 3810 M248T303_2 248.0229038 248.0218927 248.0237998 302.718 300.636 307.465 20 20 11619 56900.14363 49375.89756 22558.13935 44737.79384 57848.4373 67812.73598 75375.22463 65065.8985 33216.17008 24806.7825 21688.38326 41302.04461 51747.85275 5297.531667 42314.96927 51873.59957 47223.38833 51818.77733 51450.054 35415.16429 26424.8 8325.860754 10737.9466 20313.14861 35986.11863 28369.4932 [M+K]+ 209.058 17 5 254 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M249T333 2.33370941 0.001465153 0.002164502 0.022967739 0.026073824 1 1 1 1.28295805 Vv:V_S 0.270898364 9.52E-09 up 3842 M249T333 248.8178601 248.8158423 248.8201638 333.415 328.236 339.38 21 18 1367 5718.4056 8166.903833 4907.9745 8420.915646 7137.544348 7076.170833 5665.570842 7193.869742 7182.803053 5270.540882 4119.819846 4731.385 8574.158519 8406.247678 5948.303636 4917.112667 2140.4925 4283.52 7440.985857 6032.258846 7038.633333 3293.094 5368.092893 1195.810103 5636.908607 3096.320833 [M+K]+ 209.855 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M249T383 0.262283692 0.001842947 0.015151515 0.025757596 0.078198579 0.916666667 0.722222222 1 1.979721773 Vv:V_S 0.196732277 2.79E-08 down 3851 M249T383 249.0246629 249.022949 249.0347768 383.0415 381.591 392.535 26 24 8885 5523.496429 4836.6136 4905.343794 16349.693 19616.82907 16667.088 6339.44 7840.656263 7251.149769 5112.6314 6564.396625 8784.5732 4955.757 7411.9 15184.42729 31731.24118 26886.095 17571.28105 25271.74028 9549.814909 4838.065 5570.096429 7622.973846 31847.47937 12316.72849 13740.96316 [M+Na]+ 226.035 160 2 42 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M251T203 3.526045333 0.000117685 0.002164502 0.006572327 0.026073824 1 1 1 1.986588277 Vv:V_S 0.685533903 0.125929847 up 3920 M251T203 251.0432922 251.0315979 251.0443483 202.807 197.574 208.621 26 26 10936 19952.47985 13845.61552 14934.9425 16669.02789 22331.42076 43620.20105 91442.37038 72922.97475 25949.66803 23225.6857 17406.98713 46158.68742 44482.488 7024.365298 18033.43058 6966.213667 12793.04041 13743.59264 14812.9081 14141.75769 76958.19444 23477.06571 6447.205714 18635.547 7103.433789 11179.20667 40 3 245 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-Methyl-4-chlorophenoxybutyric C18529
M251T278 3.058320048 0.000906681 0.004329004 0.017469854 0.037313859 0.972222222 0.859722222 1 1.295495181 Vv:V_S 0.485890268 0.191988191 up 3916 M251T278 251.0072485 251.0050259 251.0130265 277.725 255.882 279.957 16 14 5468 25743.041 3814.576667 7398.944 9519.397364 15829.908 12763.59284 5169.892966 7566.735877 3549.688076 5188.29665 3235.304792 6733.675058 11192.95985 2858.792818 9746.23925 4390.582154 7214.811646 10180.728 6363.635714 12644.56883 4329.62398 2248.708258 178.244514 5939.05592 0 3120.782682 [M+K]+ 212.04 45 1 15 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M251T304 7.024405577 6.70E-06 0.002164502 0.002705119 0.026073824 1 1 1 2.295514499 Vv:V_S 0.672830064 0.055871855 up 3905 M251T304 250.5570117 250.5565494 250.5583189 304.2335 303.256 308.187 18 18 15379 66231.75563 54966.59375 56964.97688 34612.24333 44744.6713 62729.4637 47572.65136 35758.54545 17452.00219 12548.84337 8108.931765 25525.2084 20809.84218 2917.11 19272.06313 10400.29078 19941.16571 30588.0563 16198.54494 28009.277 5790.53342 1096.633869 4060.650619 3106.303566 4814.981622 5353.054688 [M+CH3CN+Na]+ 186.538 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M251T312 2.596143155 5.25E-05 0.002164502 0.004740242 0.026073824 1 1 1 1.827762818 Vv:V_S 0.446916004 0.109820739 up 3936 M251T312 251.1361154 251.135437 251.13681 311.588 309.361 314.697 26 26 70311 127220.3432 75939.47059 134362.0268 89197.36828 99119.08838 117611.6349 188557.85 176776.9389 86132.11467 70563.0534 52739.15942 117364.9646 124820.8308 63550.27156 68854.07356 85411.44316 86872.63765 112527.4903 56877.69208 59044.398 245086.2547 112858.848 49959.92316 107249.0918 89226.36562 102876.9909 [308][M]+ [M+K]+ 212.173 [M+Na]+ 228.147 38 20 202 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M252T311 2.381651995 0.001106295 0.002164502 0.019391801 0.026073824 1 1 1 1.624564725 Vv:V_S 0.35083657 0.201706077 up 3967 M252T311 252.1393045 252.1382026 252.140774 311.483 309.574 314.697 23 23 8879 18772.97678 9633.56 17241.02545 9235.5 9732.3725 12789.624 21559.1098 22582.6944 11047.64967 13666.92415 6221.619 12190.7502 17154.06329 17580.52047 9802.625196 7100.683636 8800.652556 14057.7726 5074.168 4814.215 30313.61044 13623.84636 6145.935385 15564.73843 12854.42563 12805.8777 [308][M+1]+ 38 6 70 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Prosulfocarb C18760
M252T364 0.187979005 0.000816332 0.002164502 0.016604872 0.026073824 1 1 1 2.31818598 Vv:V_S 0.343624038 2.03E-08 down 3953 M252T364 252.0224961 252.0202146 252.0333679 364.2205 342.837 370.344 28 23 8544 16178.01905 12263.49529 6082.284 37055.928 13414.67747 4873.862222 6815.084571 9288.301 7673.231667 6226.114 10156.96 12004.58105 3153.332429 9471.69 15718.66905 30658.43 16026.27823 10290.98141 15275.304 21978.13081 14328.43 32051.22938 21055.7474 16357.9334 22531.93285 9354.328889 70 1 5 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 5-Phosphoribosylamine C03090
M253T195 7.332086172 0.000298625 0.002164502 0.00995462 0.026073824 1 1 1 2.651018928 Vv:V_S 0.274447024 0.27390271 up 4003 M253T195 253.1275283 253.1264579 253.1329554 195.059 172.978 201.349 37 24 13527 82542.584 47058.62491 29871.45688 26147.23048 27535.92 76279.59408 29327.05648 32143.92618 36143.6715 29347.56516 21187.36839 50330.8011 26635.9325 28451.0475 7371.059799 1394.710909 8408.205 8615.995 3052.051322 8362.88736 25268.92503 9077.7565 66560.32246 19435.7321 45114.48733 45870.79143 [M+H]+ 252.12 76 8 77 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M253T313_1 6.845549578 8.10E-05 0.002164502 0.005551504 0.026073824 1 1 1 1.904034354 Vv:V_S 1.230793995 0.130637933 up 3974 M253T313_1 252.5279013 252.5266119 252.5286379 312.563 311.114 315.235 19 19 41916 62041.32 35404.27412 12558.4284 24508.31952 56734.24282 60651.00263 180751.2053 117307.0806 21535.37663 9388.539667 4866.842857 39188.73647 37172.657 914.4595622 36556.92542 24511.01323 43152.23429 39640.67297 78376.73065 30826.45165 4866.809064 336.4148844 209.5248454 1528.614633 302.9609413 938.9171906 [M+H]+ 251.52 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M253T384 2.476656026 0.001105323 0.002164502 0.019391801 0.026073824 1 1 1 1.514014066 Vv:V_S 0.185754229 2.59E-08 up 3977 M253T384 252.9503433 252.9488928 252.9513045 383.693 381.726 386.034 19 19 8338 54666.74172 64028.7669 41605.83896 51974.84571 52544.29913 58069.97818 27162.94808 27201.0312 25628.90327 21847.94895 19642.44 21250.4845 18206.89582 14881.18519 28191.50048 20522.85278 16758.476 27627.60786 19562.55 11713.92444 25860.72451 27675.80278 6980.396285 10885.79313 10211.63927 12516.89295 160 5 5 TRUE TRUE 0 0 1 0 - - - - - - 1 (3R)-3-hydroxy-2-oxo-4 phosphonooxybutanoate 3OH-4P-OH-ALPHA-KETOBUTYRATE 2 2-Benzothiazolesulfonamide;2-Oxo-3-hydroxy-4-phosphobutanoate C14181;C06054
M254T509 0.42057141 0.001376779 0.004329004 0.022243577 0.037313859 0.972222222 0.833333333 1 1.061519823 Vv:V_S 0.512353748 0.190884467 down 4017 M254T509 254.0084763 254.0031911 254.0110209 508.877 488.572 514.375 20 19 9693 908.865 2240.31765 2391.0336 2775.034712 3113.15586 1308.31 9203.791579 7694.696 17236.348 12360.93643 13121.4 8462.45025 7912.89225 25876.79333 3241.931 1802.995 3965.268755 2309.615182 2978.259258 3632.94853 45504.82541 76853.70497 32905.30571 178658.0098 39773.98636 47463.76343 [M+CH3CN+Na]+ 189.994 [M+CH3CN+Na]+ 189.994 90 6 49 FALSE FALSE 0 0 1 0 - - - - - - 2 4-sulfocatechol;4-sulfocatechol CPD-10418;CPD-10418 4 3-Sulfocatechol;4-Sulfocatechol;3-Sulfocatechol;4-Sulfocatechol C06336;C06674;C06336;C06674
M255T153 10.40281578 3.32E-05 0.002164502 0.004029773 0.026073824 1 1 1 2.787914972 Vv:V_S 0.215316668 0.178300148 up 4067 M255T153 255.0827848 255.0733037 255.0835071 153.289 136.612 159.325 17 16 35919 29187.382 103999.312 63975.612 50255.83847 65895.20167 152001.5379 35888.64533 26060.94306 22489.9598 20482.28423 24097.98 18308.32867 24311.70082 18728.41847 3363.75 11465.85872 5787.210008 4179.436524 7439.532118 5981.899471 35186.50085 33612.68866 16523.66708 28982.74303 1327.950857 12154.70074 [M+Na]+ 232.101 101 4 115 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cryptolepine C09142
M255T308_2 2.569726983 0.001795275 0.004329004 0.025247665 0.037313859 0.972222222 0.833333333 1 1.420397136 Vv:V_S 0.705577982 9.44E-08 up 4064 M255T308_2 255.0697367 255.0619794 255.0715887 307.7705 296.208 318.736 28 24 7226 42947.55 48467.06875 30522.687 43977.75552 48809.15368 49838.96261 10277.136 8103.493375 4314.907636 13703.43692 19926.55246 21445.41789 41612.712 37573.02632 26277.4505 15977.09463 16156.99962 45086.445 11183.04933 25472.2533 6018.167538 19125.4048 11110.07111 32205.93994 12869.58857 36568.44167 [M+K]+ 216.109 35 2 264 TRUE FALSE 2 score{1}adduct{(M+CH3COO+2H)+}name{Pectin (Galacturonic acid)}labid{S0251};score{0.9111}adduct{(M+H)+}name{Chrysin}labid{n01102} 0 1 2 Pectin (Galacturonic acid);Chrysin HMDB03402;HMDB36619 Organooxygen compounds;Phenylpropanoids and polyketides C08348;C10028 9000-69-5;480-40-0 441476;5281607 0 - - 1 gamma-Glutamyl-gamma-aminobutyraldehyde C15700
M256T32_1 4.413147891 0.004684234 0.008658009 0.043065144 0.055991313 0.944444444 0.777777778 1 1.823304768 Vv:V_S 0.58452141 1.05E-07 up 4111 M256T32_1 256.172282 256.1703757 256.1780427 32.488 31.231 42.842 17 16 9585 2254.85 9498.543545 2530.292727 3120.735333 2429.546471 4698.31856 5577.860769 6728.461655 7561.637827 8861.079482 2601.725217 2266.168 7819.951263 526.47 3517.927833 11713.92205 12419.76086 3992.493333 3924.601059 7173.002415 4154.589542 2808.782308 2867.395056 25282.49769 32594.59001 17929.9444 [M+K]+ 217.212 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M256T32_2 2.488362744 0.000634938 0.002164502 0.014829771 0.026073824 1 1 1 1.434108728 Vv:V_S 0.396038534 4.15E-08 up 4114 M256T32_2 256.2055135 256.2004904 256.2110529 31.8205 27.553 42.115 30 22 1894 4999.770588 3507.389313 3319.456923 3451.555333 3269.454706 4993.290204 2252.953636 4566.267735 3684.6441 2301.24 1571.84 3981.25 5370.110586 4953.244 4656.42125 3900.9875 4514.02 6990.242143 3777.129 2367.622308 1535.238 1971.28 2399.03 2367.786107 3396.6 5188.313654 [M+K]+ 217.244 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M257T185 6.116524528 0.00403683 0.002164502 0.039419446 0.026073824 1 1 1 1.956421784 Vv:V_S 1.464229668 0.257643887 up 4125 M257T185 256.9640694 256.9635525 256.9648396 184.737 171.543 197.574 16 13 9837 17536.73891 8372.511562 5273.968761 11950.83978 71743.6278 47667.73776 156326.2092 83493.35918 9208.512747 5070.000458 4002.478521 16127.94167 19142.94133 3549.554173 17419.71571 9264.5322 11034.75214 17034.00234 21975.34 16041.91713 16806.98324 2663.854632 2093.330658 3997.485352 2167.260767 2601.518325 129 4 26 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M257T33 0.340952075 0.005246632 0.004329004 0.045554092 0.037313859 0.972222222 0.833333333 1 1.543817671 Vv:V_S 0.213758559 1.47E-07 down 4156 M257T33 257.2225115 257.2212859 257.224788 33.115 31.338 39.896 24 22 31542 12646.86 7476.274375 6410.312706 4510.732667 6111.732941 11198.95268 5766.604267 5461.676 4073.199647 5277.763636 7578.554694 5821.878533 3930.854118 5947.052077 7039.303333 24384.41564 9246.139276 10372.01582 6464.705882 6850.523077 2559.536111 41588.41146 18058.89783 7085.309 10297.19419 4432.64 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M257T422 2.58021496 0.002252604 0.015151515 0.028204326 0.078198579 0.916666667 0.777777778 1 1.550949712 Vv:V_S 0.37731751 7.33E-09 up 4144 M257T422 257.112556 257.1098208 257.1195003 422.008 419.955 423.237 19 19 3759 11391.33977 5499.147368 4401.3821 9576.617139 8955.515594 11068.27148 4138.2096 5169.204316 7074.425455 7043.62375 5078.050526 3871.187143 10914.51189 8252.431942 6334.629833 5212.510313 3970.112667 5116.847615 9311.864188 9043.119425 8279.299286 11596.02557 8918.664808 12777.29455 7467.479286 17582.30653 [M+K]+ 218.143 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N,N-Dimethyl-5-methoxytryptamine C08309
M258T393 0.377092827 0.000878621 0.002164502 0.017245321 0.026073824 1 1 1 1.490989374 Vv:V_S 0.052500734 1.03E-09 down 4176 M258T393 258.1095494 258.109119 258.1099673 392.5605 389.618 396.528 26 26 1073726 566884.7464 519976.49 431606.4425 576331.544 727282.148 515918.4789 2212174.465 2315267.659 2370727.128 2407046.6 2315575.196 2113799.261 2250396.755 2047353.631 1127900.219 863952.282 1269786.874 2412273.56 979283.283 1633608.795 4102932.581 4072262.117 3249175.814 2486900.244 4130996.408 3452747.681 [328][M]+ [M+H]+ 257.103 26 25 1817 TRUE FALSE 1 score{0.9684}adduct{M+}name{Glycerophosphocholine}labid{S0106} 1 score{0.9682}adduct{M+}name{Glycerophosphocholine}labid{S0106} 1 1 Glycerophosphocholine HMDB00086 Lipids and lipid-like molecules C00670 28319-77-9 71920 2 5-methylcytidine;N4-aminocytidine CPD0-2495;CPD0-2496 3 Lophophorine;Dinoseb;Dinoterb C09573;C14302;C18671
M259T187 2.947653946 0.000341202 0.002164502 0.010841937 0.026073824 1 1 1 1.894909578 Vv:V_S 0.280518384 1.74E-08 up 4225 M259T187 259.1355762 259.1347116 259.1362764 187.059 183.215 200.933 20 15 3359 24529.59839 10322.14395 13105.51945 7377.210105 12211.33405 17386.13764 6459.496667 9475.855012 8935.9325 10592.21131 10598.34076 10657.44724 16554.29858 9595.5175 6491.125115 6223.305288 7450.577783 5369.4144 3356.452148 7348.437438 13542.2754 10914.61128 24716.78052 14985.89259 23355.25 19769.03438 [M+CH3CN+H]+ 217.099 129 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M259T223 3.953544103 0.001786529 0.008658009 0.025215155 0.055991313 0.944444444 0.777777778 1 2.06358917 Vv:V_S 0.400013271 0.080009641 up 4209 M259T223 259.0741455 259.0734189 259.0759293 223.047 207.451 245.18 27 24 6061 12215.601 18587.41668 28708.68728 8997.860211 21014.07354 24062.41982 34991.80385 27218.47018 29666.21194 13870.50955 10188.918 21312.74444 32155.46473 13908.96684 8123.195304 12893.0398 17640.21273 13667.96414 6655.716502 23151.68998 25889.22211 16756.44 10056.2895 8529.7975 12389.10818 10902.57353 [M+Na]+ 236.088 164 9 260 TRUE TRUE 1 score{0.995}adduct{(M+CH3CN+Na)+}name{Salicyluric acid}labid{L0139} 0 1 1 Salicyluric acid HMDB00840 Benzenoids C07588 487-54-7 10253 0 - - 0 - -
M259T278 4.271630478 0.002288144 0.002164502 0.028527787 0.026073824 1 1 1 1.640535733 Vv:V_S 0.376123028 2.80E-08 up 4205 M259T278 259.0463315 259.0402277 259.0491024 277.55 254.254 283.289 20 17 7860 29567.38114 12626.64 21120.1398 11349.5725 8311.68 23285.69455 12932.0308 8797.230789 7717.34454 10726.99435 8799.787894 7880.6612 19916.25896 14832.63675 3051.554 9674.1624 11650.215 7204.1865 3750.677071 9267.934667 2588.561 2790.004564 374.2358452 2933.851196 539.9209671 3396.583775 [M+Na]+ 236.057 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 11-Hydroxycanthin-6-one C09212
M259T283 2.460703783 0.005787365 0.008658009 0.048256769 0.055991313 0.944444444 0.777777778 1 1.337767057 Vv:V_S 0.265830738 0.013018737 up 4221 M259T283 259.107089 259.105809 259.1079965 282.838 281.188 290.445 13 13 4561 37094.78269 11676.42561 23483.77808 17707.23586 18224.67751 19150.21962 11168.65837 8271.620467 8171.8692 12177.30944 9210.811429 5956.958333 11435.71709 13843.74941 13490.0244 7478.431769 15878.12001 12941.45262 4937.559387 17672.32321 14468.38215 29338.84667 16279.26522 30483.29346 3262.313843 11357.62522 43 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 N-benzoylanthranilate;1,3-dihydroxy-N-methylacridone CPD-423;13-DIHYDROXY-N-METHYLACRIDONE 7 Carbetamide;Hexobarbitone;Moxonidine;N-Benzoylanthranilate;1,3-Dihydroxy-N-methylacridone;7-Ethoxyresorufin;trans-2-(4-Nitrophenyl)-3-phenyloxirane C11075;C11723;C07451;C03141;C12093;C13630;C15268
M259T336 2.823908714 4.36E-05 0.002164502 0.00450891 0.026073824 1 1 1 1.625589642 Vv:V_S 0.091309312 0.007239407 up 4198 M259T336 258.9163529 258.9149636 258.9173664 336.001 324.977 339.586 29 25 7764 10714.53152 8675.9841 8948.109444 6609.375913 8745.291176 4823.782 9877.425632 10525.70777 10494.86719 9099.46875 8774.761429 8902.912381 8743.250526 7702.332353 2104.829 2852.195294 3539.05875 1907.2 2620.16 3189.761538 12304.20238 15790.24402 10399.50882 44819.22043 15231.205 15316.69866 78 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 PPPi P3I 1 Triphosphate C00536
M259T393 0.364759897 0.000472904 0.002164502 0.012550649 0.026073824 1 1 1 1.532117164 Vv:V_S 0.069022663 0.055402529 down 4222 M259T393 259.1131633 259.1126058 259.113683 392.5605 389.618 396.528 26 26 106669 66195.42224 52780.31667 42742.72941 55395.4731 67039.03346 48236.82 222985.6736 246068.4967 248032.996 233516.6094 231726.3534 203580.6691 223138.7185 203175.8626 111569.28 83720.10059 136560.5417 221215.585 95336.93333 168007.4357 393314.3167 402900.7829 308478.6779 235948.0251 395725.6776 339908.5421 [328][M+1]+ 26 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 C20819;Fluenetil C20819;C19031
M260T30 0.280917912 0.000268495 0.002164502 0.009448646 0.026073824 1 1 1 2.029820102 Vv:V_S 0.352487319 2.18E-07 down 4275 M260T30 260.2365755 260.2340312 260.2385031 29.53 27.553 41.45 24 23 4443 1968.8955 4426.635 3970.209225 2688.447179 3612.725 2510.611313 2860.487 1262.39 1232.353818 1846.358642 3082.707143 3378.934076 2309.47775 2673.832 7702.988929 4848.855162 3857.1725 5705.48875 5820.07669 3402.881923 2804.1 7475.364286 5543.286667 5559.7875 6106.991231 5006.453846 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 4Z,7Z,10Z-Octadecatrienenitrile C13832
M260T471 10.16804518 0.002206089 0.004329004 0.027859274 0.037313859 0.972222222 0.833333333 1 2.690979791 Vv:V_S 0.630932249 1.20E-08 up 4238 M260T471 259.9564863 259.9552787 259.9569752 471.321 459.508 484.365 21 19 13324 104496.3652 8584.22493 64191.82156 54369.664 63465.9312 136506.4711 16792.381 19893.125 31807.99905 53204.58 50113.89 44791.05077 108700.609 39650.1 14267.61755 7557.87793 8772.677202 21671.49934 12480.31338 12109.92711 46915.104 55364.33408 21222.48768 30090.79972 22793.39043 35780.5625 [M+CH3CN+Na]+ 195.942 177 9 104 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M261T220 4.6910731 5.11E-05 0.002164502 0.004740242 0.026073824 1 1 1 2.319519435 Vv:V_S 0.452409711 0.276514069 up 4297 M261T220 261.0940701 261.0933251 261.0945824 220.2675 214.724 227.389 24 24 17663 190699.1479 157970.3234 116711.1238 88970.28444 86451.90462 153784.2196 102121.9843 78797.29493 37613.2133 89612.70069 41035.32115 36764.88839 37138.00432 42262.67171 22034.36476 12666.47914 24095.26654 37789.62957 11107.56889 29182.80071 34042.58186 33585.43413 51842.73733 22003.10112 37495.10727 37887.17405 [334][M]+ [M+Na]+ 238.104 164 19 46 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M261T237_1 4.427277855 0.000117127 0.002164502 0.006572327 0.026073824 1 1 1 2.436077652 Vv:V_S 0.128321412 6.92E-09 up 4298 M261T237_1 261.0937174 261.0813279 261.0946978 236.598 231.834 242.401 17 17 11833 60020.57938 47293.3506 32137.7964 52373.1152 42016.66333 86866.50825 31431.41111 30394.02493 32437.54849 31857.20002 32754.65862 36652.52 30517.686 41092.59828 5824.692647 6145 19396.40157 11520.24107 4824.274737 14517.67687 35249.06381 24672.71867 22616.1113 51481.95 32553.61043 41554.88696 [M+K]+ 222.129 [M+Na]+ 238.105 39 12 46 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M261T307 0.080600334 0.004425924 0.002164502 0.041851856 0.026073824 1 1 1 2.566256774 Vv:V_S 0.470704716 1.57E-08 down 4291 M261T307 261.0477459 261.0468267 261.0551941 306.75 294.096 318.736 37 26 204393 81391.86333 16255.66536 87264.961 56335.10347 110374.3325 44250.55863 71372.04257 288762.9193 424463.4979 338364.0971 351084.5856 404007.4312 242880.5179 610850 651444.1105 1085734.327 158298.0353 72972.79875 628630.3924 150923.4093 29627.0968 141388.218 488822.49 100590.9927 309799.721 310378.8278 [333][M]+ [M+Na]+ 238.06 35 16 173 TRUE FALSE 2 score{0.9972}adduct{(M+H)+}name{4-thiouridine}labid{L0238};score{0.8935}adduct{(M+H)+}name{2-thiouridine}labid{L0240} 0 1 2 4-thiouridine;2-thiouridine -;- -;Nucleosides, nucleotides, and analogues -;- -;- -;- 0 - - 2 Cyanophos;Ethoate-methyl C18397;C18983
M261T315 3.037163732 0.002975787 0.015151515 0.033117153 0.078198579 0.916666667 0.722222222 1 1.701709219 Vv:V_S 0.516131839 7.87E-09 up 4286 M261T315 261.0275709 261.0266843 261.0310895 314.778 297.586 320.787 38 26 22756 146595.183 92636.00636 156126.0362 58856.60018 131111.891 59914.65556 88635.261 142616.8044 126597.855 60091.85889 45763.242 60450.275 87699.89322 18543.02808 28540.1025 40852.73443 83835.62087 41020.81481 36577.1527 105875.9625 197367.0257 48966.386 10480.71929 63911.91469 8647.231154 14258.69775 [M+CH3COO+2H]+ 199.999 [M+CH3COO+2H]+ 199.999 [M+K]+ 222.061 36 10 178 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M261T423 2.089647096 0.0003676 0.002164502 0.011285822 0.026073824 1 1 1 1.262777255 Vv:V_S 0.159073671 8.12E-09 up 4307 M261T423 261.143743 261.1428624 261.144859 423.032 409.158 424.162 27 26 50050 50022.35333 52539.33753 62609.31421 56397.84 56185.63579 75927.72007 85439.94047 82701.381 94073.83975 91962.87326 86727.71822 96340.20632 128773.2897 90131.57367 37232.79 49405.24979 38193.19474 34545.89182 20445.19767 29552.023 107495.42 115159.8575 212129.532 198402.9474 240838.3942 282190.7373 81 8 242 TRUE FALSE 0 0 1 0 - - - - - - 2 m-topolin;o-topolin M-TOPOLIN;CPD-6161 1 Methaphenilene C11113
M261T454 0.316907141 0.004351581 0.002164502 0.041420391 0.026073824 1 1 1 1.323655141 Vv:V_S 0.388837309 1.77E-08 down 4283 M261T454 260.9996796 260.993483 261.0002403 454.439 438.396 462.602 13 13 6807 3138.268031 3139.359348 2768.158569 3632.222061 3065.691866 2778.482729 4832.388571 7390.552148 9734.053935 7928.205882 8166.497778 6944.441538 2307.8758 11081.93706 2669.303615 6956.128336 2933.397435 2242.643439 2886.256733 2494.274144 12147.59 21950.66824 24953.62737 38580.225 31355.66784 17974.873 [M+K]+ 222.037 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 3-Deoxy-lyxo-heptulosaric C21044
M262T464 2.532266798 0.000156143 0.002164502 0.007407468 0.026073824 1 1 1 1.464711014 Vv:V_S 0.201079873 0.158578496 up 4338 M262T464 262.1388478 262.1380597 262.1401416 463.738 457.627 484.365 23 21 17377 26959.04492 17867.213 24734.20459 21731.21179 24616.90951 36572.75844 56007.36566 31667.89862 35352.88295 33680.79722 35447.39645 30892.15636 35380.21817 36015.64474 9171.121789 10226.19789 12078.38791 8584.083 4251.3716 11489.45651 75149.2873 52504.28111 104842.4454 42547.2 97359.96947 75987.45 [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 - -
M263T151 2.425243549 0.000790669 0.004329004 0.01635388 0.037313859 0.972222222 0.859722222 1 1.352280156 Vv:V_S 0.825698411 0.26350081 up 4360 M263T151 263.0432161 263.0380534 263.0443805 150.659 126.332 167.351 23 20 2799 17462.44939 7537.180926 3606.010681 8672.01376 11494.91579 11126.61741 23464.64429 12490.87688 5599.104 4490.665333 1607.140333 18596.27719 7938.089059 2052.711071 6764.036825 7333.473383 9948.452459 11011.34067 10782.91396 13732.94484 6569.4816 1104.014 3035.75925 5260.230196 1340.869714 6247.178977 [M+K]+ 224.08 102 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 3-Hydroxykynurenine;3-Hydroxy-L-kynurenine;5-Hydroxykynurenine;Stavudine C02794;C03227;C05651;C07312
M263T248 3.046753278 0.00092932 0.004329004 0.017651072 0.037313859 0.972222222 0.833333333 1 1.801799163 Vv:V_S 0.240822931 0.227408157 up 4378 M263T248 263.1385903 263.1376442 263.1394003 248.3765 237.556 254.75 34 26 20505 52922.35262 30038.53757 57943.98663 109471.4291 92566.72542 76735.164 44895.48553 42324.01429 50557.88632 49538.47874 78685.25842 44721.12663 47535.09947 44221.14758 15853.91788 17875.62622 18987.25263 14619.12571 13113.57072 45264.681 68927.925 44047.54188 128648.2088 41171.262 139626.36 104182.1173 [339][M]+ 94 13 101 TRUE FALSE 1 score{0.9901}adduct{(M+H)+}name{Phe-Pro}labid{n01151} 1 score{0.988}adduct{(M+H)+}name{Phe-Pro}labid{n01151} 1 1 Phe-Pro HMDB11177 Organic acids and derivatives - - 44369313 0 - - 4 Methohexital;Physovenine;Pirbuterol;Dehydrofalcarinone C07844;C09232;C07807;C08445
M263T278_1 3.110186731 2.15E-06 0.002164502 0.001806434 0.026073824 1 1 1 1.350887548 Vv:V_S 0.505880288 0.223650643 up 4359 M263T278_1 263.0222978 263.020223 263.0290305 277.7665 263.378 279.736 14 13 3076 10787.52509 4402.892357 6992.807143 6246.578462 10759.83648 7341.431333 9951.000278 6357.437308 3058.376967 4135.638794 1536.86 4957.485416 5681.075372 3297.641039 6639.324071 4169.005462 5862.26095 4449.632571 3737.5106 6202.777562 3023.365517 1427.656716 175.7958069 1682.76105 700.0430862 1383.834496 [M+Na]+ 240.032 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T315 2.072159288 0.003578378 0.008658009 0.036852028 0.055991313 0.944444444 0.777777778 1 1.456964551 Vv:V_S 0.476864228 1.01E-07 up 4377 M263T315 263.1359189 263.1351114 263.1371674 315.052 312.722 318.554 25 25 24337 44323.56067 28496.34094 49156.09946 43695.96984 51366.47335 63696.152 92542.83247 85408.17381 43160.57048 25682.574 21993.45313 61038.7413 71018.90842 35782.25739 39981.7532 48929.111 47548.64778 62456.20596 63569.56016 27282.766 91912.48733 37902.275 24959.43615 49763.98737 57588.08105 40427.59738 [M+Na]+ 240.147 36 10 250 TRUE FALSE 1 score{0.9921}adduct{(M+H-H2O)+}name{Tyr-Val}labid{n01259} 0 1 1 Tyr-Val - Organic acids and derivatives - - - 0 - - 1 Pirbuterol C07807
M263T317_2 0.361357389 0.005646709 0.015151515 0.047624364 0.078198579 0.916666667 0.722222222 1 1.599069837 Vv:V_S 0.603696878 0.144647221 down 4358 M263T317_2 263.0100876 263.0075525 263.0191212 317.118 306.203 328.973 20 18 4417 5469.42 10305.72146 5772.769336 6493.678545 14577.01109 3830.1668 13143.016 3675.6636 4884.83 4325.37 7360.351657 4159.056522 2720.661778 11908.2208 2644.14975 9066.657 5921.648765 7003.1192 8326.334545 8560.319558 5762.672346 8910.399703 2789.303214 6220.835045 11934.28 6179.966737 [M+2K-H]+ 186.094 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T37 0.026004529 0.001068289 0.002164502 0.019100254 0.026073824 1 1 1 3.466705972 Vv:V_S 0.896597964 2.94E-07 down 4384 M263T37 263.1994289 263.1937314 263.2019468 37.1785 29.366 41.913 20 19 5620 3602.1975 4637.53725 1743.5695 2135.411042 24731.30573 24619.12103 2301.526615 4176.024 2763.99 3089.350588 16610.93905 15896.39207 2224.988818 17356.64525 2719.253333 3880.464524 4577.490526 47541.88994 2843.264571 23309.56087 6363.369125 10379.32449 10091.76555 8793.645 6823.260818 8714.970909 [M+H-H20]+ 280.209 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M263T397 2.214664803 0.001112452 0.002164502 0.019405189 0.026073824 1 1 1 1.167507384 Vv:V_S 0.772739709 0.190809502 up 4362 M263T397 263.0603654 263.0592005 263.0617729 397.408 395.247 416.257 27 25 9911 57784.24269 18910.25111 28994.32148 42542.93822 42186.16536 54869.3536 14826.74178 7069.805714 11821.53341 10577.95194 13801.78633 31561.74542 58584.88944 34123.16463 58573.5692 26981.69618 19173.05556 44329.22624 55195.40423 27364.74462 9133.090909 19905.80722 13503.10335 20861.04632 10068.32824 19921.01294 18 5 78 TRUE FALSE 1 score{0.8367}adduct{(M-H+2Na)+}name{Ala-Glu}labid{n00890} 0 1 1 Ala-Glu - Organic acids and derivatives - - - 0 - - 0 - -
M264T307 3.088759612 0.000213699 0.002164502 0.008756795 0.026073824 1 1 1 1.487239757 Vv:V_S 0.374012175 0.142239487 up 4389 M264T307 263.5612426 263.5595328 263.5646404 307.006 303.494 312.676 21 21 4968 40024.55254 37003.53882 45015.65427 28187.13722 35502.29542 38451.67059 25987.66923 14584.32 17905.27886 9956.990065 11029.07997 17511.504 15152.53717 7200.705488 7769.1285 19189.15972 15818.93568 24546.49243 11159.1613 19076.32423 2296.3104 2778.971333 2170.563248 8221.455404 5810.531885 2811.524762 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M264T418 2.349415634 0.00193056 0.002164502 0.026184767 0.026073824 1 1 1 1.372317359 Vv:V_S 0.092625165 0.076455725 up 4404 M264T418 264.1070667 264.1055044 264.1088349 417.9155 409.839 420.457 16 16 9206 80721.76154 43193.09431 95834.4303 56201.70286 65381.57976 70827.05399 37152.5 45066.19241 45161.64261 45292.47107 39932.63931 40392.87481 38407.08209 35365.79095 23775.29841 11667.21846 25223.99099 39749.25182 23833.0755 29524.66407 9354.543333 14760.35556 14122.35482 14632.23571 16330.74986 15806.89821 [M+Na]+ 241.117 14 9 111 TRUE TRUE 1 score{0.8049}adduct{(M+CH3CN+H)+}name{L-Cystathionine}labid{L0187} 0 1 1 L-Cystathionine HMDB00099 Organic acids and derivatives C02291 56-88-2 439258 1 L-erythro-5,6,7,8-tetrahydrobiopterin CPD-14053 2 Tetrahydrobiopterin;L-threo-Tetrahydrobiopterin C00272;C20264
M264T450_2 3.090253516 0.002613988 0.004329004 0.031074476 0.037313859 0.972222222 0.833333333 1 1.874215052 Vv:V_S 0.097305789 3.72E-08 up 4405 M264T450_2 264.107263 264.1064978 264.1084123 450.207 443.457 452.012 14 13 7824 35511.9377 12127.85181 25070.44079 57108.94541 19912.2461 34288.38277 28561.27095 29125.61217 31618.25333 29360.68464 24274.81516 24517.38095 29504.618 24229.25686 8186.642532 10700.95 17991.49187 9876.900289 10845.40202 16421.61826 37887.69727 20637.0976 13897.38641 21464.08589 17954.65126 20761.47433 29 12 111 TRUE TRUE 1 score{0.8049}adduct{(M+CH3CN+H)+}name{L-Cystathionine}labid{L0187} 0 1 1 L-Cystathionine HMDB00099 Organic acids and derivatives C02291 56-88-2 439258 1 L-erythro-5,6,7,8-tetrahydrobiopterin CPD-14053 3 4-O-(beta-L-Arabinofuranosyl)-(2S,4S)-4-hydroxyproline;Tetrahydrobiopterin;L-threo-Tetrahydrobiopterin C20706;C00272;C20264
M265T183 3.78426262 0.000152081 0.002164502 0.007327955 0.026073824 1 1 1 2.19436995 Vv:V_S 0.804392684 0.131989912 up 4432 M265T183 265.0589835 265.0582592 265.0599625 183.233 173.583 185.707 22 22 9582 31289.25228 11555.41364 20201.5405 13179.73438 33984.55652 50494.82976 72942.0586 48106.5155 15078.11645 15124.76974 12653.21455 24351.93764 21093.64795 6734.916715 12118.79829 7005.14619 6360.143345 15300.33818 10348.12913 10252.704 28253.66773 8782.3092 10751.4439 6808.251 10732.9728 10787.1417 [M+K]+ 226.094 167 3 65 TRUE FALSE 0 0 1 0 - - - - - - 1 carbidopa CPD-11550 1 Porphobilinogen C00931
M265T278 5.9757645 0.000808642 0.002164502 0.016505572 0.026073824 1 1 1 1.797205805 Vv:V_S 0.89614379 1.95E-07 up 4424 M265T278 264.9865475 264.9857064 264.9880037 277.834 276.104 279.254 16 16 18796 90728.42338 14128.666 21262.0916 17434.45647 62884.27933 42392.64764 30918.51868 6897.25125 4774.75552 6667.981262 4516.494226 5474.995125 10525.25833 6622.794596 18353.19467 9464.804583 3300.588 30515.616 17833.26076 25956.88557 6276.445484 3641.39307 362.1763916 4139.964391 540.3692948 2761.928338 [M+K]+ 226.022 45 6 1024 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M265T317 0.333273015 0.000645425 0.002164502 0.014923906 0.026073824 1 1 1 1.406641178 Vv:V_S 0.34951045 2.55E-07 down 4430 M265T317 265.0232446 265.0186514 265.0311871 317.2395 304.824 327.925 24 21 8362 12727.80133 11518.81579 8466.555292 14734.755 12628.95529 13357.04812 11491.89661 21646.56794 11826.97032 7107.166923 11085.88129 14094.34615 9348.948387 16808.5815 12552.44167 21552.12592 12725.45464 10828.67988 21736.76 13529.90486 3442.9216 2630.5001 674.2285714 11311.09727 5519.227014 3421.325 25 2 17 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M265T326 2.229875589 0.001551662 0.008658009 0.023448449 0.055991313 0.944444444 0.75 1 1.500535371 Vv:V_S 0.08242843 1.24E-08 up 4420 M265T326 264.9269069 264.9261016 264.9280618 326.241 323.722 329.644 26 26 11633 41891.00381 30122.82813 52841.15171 19887.30938 29564.96071 26094.5335 27967.97088 26269.24844 24300.094 25588.21765 25914.09625 21299.68 27414.93529 22154.6 13807.97333 12205.21467 9150.942143 19221.64689 9041.025 20518.63133 26501.14594 32258.32594 31380.96 9016.053214 48463.91684 34923.52233 [341][M]+ [M+K]+ 225.965 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M266T278 2.913630471 4.15E-05 0.002164502 0.00450891 0.026073824 1 1 1 1.370093182 Vv:V_S 0.537046032 0.151599364 up 4466 M266T278 266.0356299 266.0349354 266.0394285 277.8085 273.86 280.395 14 14 4101 34238.91692 13174.49191 12275.44912 18942.52753 22115.06538 14072.91062 14370.62862 6041.098862 6122.940542 6223.1028 4146.862667 9907.367333 18092.04863 16390.49783 20007.199 10294.33619 8057.583526 18388.85485 14564.132 18219.86664 5508.638746 3422.805669 3449.314251 10932.84862 4207.365238 12022.6019 [M+Na]+ 243.048 45 3 110 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M266T306 2.676471658 0.003227884 0.008658009 0.034406375 0.055991313 0.944444444 0.75 1 1.513120982 Vv:V_S 0.506391982 0.137936537 up 4463 M266T306 266.0348283 266.0329341 266.0370068 305.963 292.011 317.945 31 26 7691 25141.772 25682.306 14515.07826 27074.47539 43246.20213 43716.53137 26435.63707 23813.81875 15529.839 16606.13213 8897.49575 38454.32671 49102.23607 27792.53805 26671.72812 15182.0475 21530.02736 26796.688 57491.70712 23374.95679 31410.4516 8962.2 6756 53477.95855 18764.62572 37464.56681 50 2 22 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 2,4-DB C14404
M266T408 3.267586463 0.004569313 0.004329004 0.042568476 0.037313859 0.972222222 0.833333333 1 1.075506566 Vv:V_S 0.071770937 0.044126031 up 4482 M266T408 266.1594567 266.1588557 266.1598366 408.0625 406.654 411.158 26 26 1352991 214106.7783 107611.7364 356500.48 596580.9762 200542.1922 434328.6342 2482988.554 2637223.388 2692604.209 2751286.649 2679495.992 2760675.2 2702953.499 2985436.093 73390.77429 70132.26383 121074.3381 72141.867 141703.1386 70002.976 6617034.586 3964098.507 6987074.82 8161085.611 9853737.66 7827298.343 [348][M]+ 16 22 655 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Esprocarb C14526
M266T457 13.61454104 0.001342934 0.002164502 0.021898581 0.026073824 1 1 1 2.30472508 Vv:V_S 0.312404529 0.155296142 up 4484 M266T457 266.1594022 266.1589609 266.1597199 456.693 452.978 462.02 19 19 199532 77075.71744 74304.45 403639.8578 651478.3057 188970.8392 575421.9211 1447559.571 1495995.632 1475150.574 1435548.08 666038.6162 1455314.337 1484508.789 546296.041 44168.65165 28104.26619 50962.40773 18589.28286 64541.56448 26804.07254 909527.223 1009547.189 1335420.049 2503318.184 1693195.171 820889.6905 80 18 572 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Esprocarb C14526
M267T313 2.385229942 0.003828532 0.008658009 0.038294792 0.055991313 0.944444444 0.777777778 1 1.138041064 Vv:V_S 0.49015127 1.02E-08 up 4500 M267T313 267.0436485 267.03728 267.0494901 312.563 301.87 315.235 27 22 51956 202122.4227 123071.743 111915.1605 105726.8089 186532.6235 132367.8825 179204.9421 158061.8281 111755.9884 87411.34667 64089.18428 101528.1889 107657.1934 12645.435 101673.5141 76672.58053 88001.66894 65103.76053 220997.0018 141739.5139 4084.012375 6642.190552 5597.134076 10927.98275 10489.57036 10071.95333 [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
M267T324_1 2.22749932 0.000288745 0.002164502 0.009842694 0.026073824 1 1 1 1.359680955 Vv:V_S 0.205405946 0.20814821 up 4497 M267T324_1 266.9974515 266.9962693 267.0022635 324.207 308.203 328.606 19 18 7468 16655.33333 13553.07343 11835.87818 20386.1466 25229.92667 20348.96 12972.69276 6666.26 12884.68463 10582.22727 8359.341429 11505.27154 10984.89857 11648.25113 8565.321167 5488.5108 9785.595667 6933.12 8839.674754 7286.247 10146.44531 9072.483526 8708.761068 3648.329803 4639.043032 8554.810623 [M+Na]+ 244.012 93 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M267T326 2.14929559 0.004991372 0.008658009 0.044356437 0.055991313 0.944444444 0.777777778 1 1.426102209 Vv:V_S 0.156517303 0.10972941 up 4493 M267T326 266.9249938 266.9238486 266.9272007 326.348 324.362 330.005 25 25 3173 11291.81906 7805.668 13042.69921 4386.844538 7097.992727 5423.3 8553.311053 6786.2585 5839.24 7924.849333 6836.20775 6125.742857 6402.2058 4940.3 3258.24 2486.135385 2395.444545 4779.918941 2199.635488 4150.895455 7381.554923 6123.799077 6547.566667 2915.255 12619.035 8332.932563 [341][M+2]+ 47 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M268T130 3.486324838 0.004656334 0.004329004 0.043004338 0.037313859 0.972222222 0.833333333 1 1.787887563 Vv:V_S 0.281712443 0.193183493 up 4558 M268T130 268.1385363 268.1302371 268.1415582 130.098 121.091 146.558 21 19 5480 11976.21473 33841.42849 21041.08371 10954.36262 14581.31013 17124.15128 9362.62216 8683.5541 11747.70999 15704.10298 8568.108 16022.09067 13920.11082 8678.557174 7002.872789 4819.667282 1563.611778 10027.76989 3282.873391 6844.501 12224.11392 981.1762857 13334.74938 6602.208 6139.3545 4363.755158 [M+NH4]+ 250.104 122 4 1068 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M268T172 6.273394281 1.96E-05 0.002164502 0.00366157 0.026073824 1 1 1 1.268364952 Vv:V_S 0.102268478 0.101372304 up 4545 M268T172 268.1034202 268.1025348 268.1049181 172.4425 165.121 177.437 28 26 1608785 79948.46845 56063.77543 41215.02048 38070.52039 38959.82665 21827.0161 8410815.097 8843931.454 8282524.69 9567218.98 6628833.843 8245484.5 7634135.972 8405169.007 5885.37098 6443.98085 3705.97735 9364.599667 8402.955107 5847.06181 26993130.27 18704709.95 6887845.638 15120960.08 7342802.728 12805207.4 [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
M268T177 0.350825747 0.002709723 0.002164502 0.031413597 0.026073824 1 1 1 1.861761676 Vv:V_S 0.237650994 0.208194268 down 4567 M268T177 268.2629557 268.2546062 268.2645675 176.5415 158.778 182.389 20 16 3198 2821.262562 5049.744 5270.692747 8145.604447 2388.548364 2074.809396 7346.786074 7711.073917 6117.992788 10204.49544 6008.78925 9498.999781 5916.45375 5507.938105 8374.5 9449.333 14249.50568 8046.64487 6556.066759 19522.636 10177.77918 2595.730667 7880.04743 8729.793101 14014.98285 11002.17434 [M+CH3COO+2H]+ 207.233 9 1 26 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M268T408 2.824891859 0.005499168 0.004329004 0.046782722 0.037313859 0.972222222 0.833333333 1 1.235281456 Vv:V_S 0.046149321 0.027739667 up 4560 M268T408 268.16402 268.1567048 268.1655826 408.387 406.654 421.077 24 24 26656 9335.092839 6448.319617 9051.594783 15039.555 9541.37114 10604.90737 60398.48336 63177.90818 55557.54273 57917.08 57552.62857 60023.89909 60907.2009 62532.06591 3364.815879 1094.1018 2657.38 1720.2 5977.097 4844.634766 144416.0957 84371.86783 141217.7196 163938.8929 196389.3214 159579.4633 [348][M+2]+ 16 3 75 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 N-Caffeoylputrescine;Heptabarbital C03002;C17725
M268T42 0.134033727 0.000750911 0.004329004 0.016110326 0.037313859 0.972222222 0.833333333 1 2.693267386 Vv:V_S 0.861024384 0.275519478 down 4571 M268T42 268.2990277 268.2973312 268.3007202 41.942 30.793 51.238 19 18 4409 5897.6775 1682.5468 4703.808777 2857.552921 2791.115328 1179 2495.388 11361.65056 8148.08386 17675.81023 18224.5777 2826.970909 1524.252857 2534.819524 4467.665 6806.485429 3108.19575 6281.048947 5242.393609 1618.47 2561.4337 2154.033625 9917.25 2255.22 5452.513043 10575.23365 [M+H-H20]+ 285.305 77 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M268T44 0.208394164 0.004883529 0.002164502 0.04403041 0.026073824 1 1 1 1.999821177 Vv:V_S 0.360423629 5.79E-08 down 4570 M268T44 268.2634097 268.2619567 268.2655674 44.243 29.638 66.292 28 19 11272 4472.835246 7589.6505 3681.812763 3900.791276 3630.062336 6642.7875 9691.752632 12886.84967 9986.694095 22652.67223 21376.21429 11039.266 19218.4625 12391.981 13571.26154 8983.276 38954.12179 21453.91875 22229.49079 55571.5645 5897.532136 3954.581929 8170.880264 5174.140146 18308.28879 12327.72333 79 2 59 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 (+)-12-(2-Cyclopenten-1-yl)-2-dodecanone C15464
M268T447 3.076742277 0.005215863 0.004329004 0.04542437 0.037313859 0.972222222 0.833333333 1 1.379887517 Vv:V_S 0.3470299 0.268113005 up 4562 M268T447 268.1643087 268.1611187 268.165291 446.968 442.841 462.144 28 19 8004 4230.720838 4580.508571 11956.19833 16002.98446 6281.512049 12856.22316 18879.93525 17323.15455 14515.34875 16813.51941 29201.65384 17538.74868 18739.1736 33932.86658 3400.453375 2924.225077 5298.881038 1938.483887 3311.171333 2418.233643 33387.4764 31515.82778 71770.61211 33057.36228 43963.7922 47092.92923 28 2 75 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 N-Caffeoylputrescine;Heptabarbital C03002;C17725
M269T153 0.466154726 0.001082517 0.002164502 0.019196311 0.026073824 1 1 1 1.279382524 Vv:V_S 0.606905106 0.110004296 down 4602 M269T153 269.2218669 269.219223 269.2238951 152.708 133.305 169.773 31 24 2734 4607.717824 10061.22043 5173.538357 10937.30967 5817.04845 6644.292 17733.76016 9971.33205 10491.21429 8162.772706 7056.463842 4131.125923 2979.355875 2863.634455 7911.364 7150.642 9482.107355 9981.320678 9719.325714 11066.02333 8134.708333 8268.383148 14031.77642 12456.5742 5780.2068 12470.93316 101 2 101 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Estrane;Nupharamine C19641;C17464
M269T305 2.556275256 7.70E-06 0.002164502 0.002744951 0.026073824 1 1 1 1.104396278 Vv:V_S 0.689790453 2.23E-08 up 4572 M269T305 268.5679652 268.5642618 268.5699794 304.82 301.472 319.238 25 24 59985 264595.5993 189016.6968 148594.6705 160863.1452 220327.7822 194629.7145 376600.0208 259663.7904 128397.3784 92817.31488 74513.47175 155934.8298 159789.3192 21669.557 150617.8341 144805.7711 125870.3562 170249.3895 190371.3545 179718.9891 149824.4457 20339.74952 4367.101518 17200.00809 2352.859231 5295.921663 [353][M]+ 50 5 515 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M271T306 2.752478285 0.001482216 0.002164502 0.023044077 0.026073824 1 1 1 1.708098889 Vv:V_S 0.660600677 0.065173443 up 4634 M271T306 270.5635594 270.5537565 270.5654902 306.496 302.783 319.621 21 18 3759 5594.080143 5180.61825 5579.453744 4731.7578 4613.034 5327.873185 12631.26469 5454.35483 4916.466156 3251.3046 2394.358333 4279.104 6716.362784 1314.981818 2440.024545 5456.138211 2885.173125 5501.201563 3673.713333 8348.067692 8876.687219 1701.035 1369.714724 2493.989886 2252.443228 1965.366 [M+3Na-2H]+ 203.607 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M271T508 0.397089968 0.000621446 0.002164502 0.014700885 0.026073824 1 1 1 1.811753395 Vv:V_S 0.285852514 0.166090966 down 4638 M271T508 270.9649415 270.9596527 270.9695699 508.0395 497.285 512.541 14 14 2734 4226.06899 1825.431818 6078.3793 4167.687225 3781.82 4807.951317 5967.779333 5643.0285 11654.36618 9259.664992 7225.746259 7833.706882 7936.257143 5157.420677 13724.2564 11042.46866 7126.5177 11244.91671 8645.242529 10161.6267 5457.614118 4403.963647 7353.325714 5197.513609 7438.477605 7279.086522 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M272T244 0.267453559 0.003706279 0.002164502 0.037825283 0.026073824 1 1 1 2.155511096 Vv:V_S 0.296287945 1.19E-08 down 4686 M272T244 272.1636164 272.1606577 272.170851 243.606 233.308 256.795 17 17 5487 667.44 1312.202833 4980.528406 5500.49733 1790.239333 4833.960215 6766.454189 4030.010214 4538.43 6065.34236 7761.018 3195.344 4961.9464 7069.195 5245.705912 8804.220683 5313.572727 4403.336395 4255.471729 6570.283134 19478.32941 25997.23544 2507.332792 8024.575158 7887.243167 7499.031474 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Apoatropine;Napropamide;Lophocerine;Nupharidine C10843;C18868;C09571;C17463
M272T308 3.532086803 0.000104414 0.002164502 0.006231446 0.026073824 1 1 1 1.516469856 Vv:V_S 0.451831646 0.080333133 up 4673 M272T308 272.0649533 272.0630149 272.0657854 308.448 296.002 315.756 29 26 118964 862800.728 723509.255 815765.474 536306.3668 875592.5279 1041493.433 677437.5864 647655.9607 400688.6577 371476.463 234537.3329 468104.5875 412254.8733 96683.56618 282259.8462 209777.6117 426826.1726 597441 358669.3046 501782.7952 226766.9557 71995.5775 16415.54775 64617.675 14924.96624 14345.61865 [358][M]2+ 35 5 275 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M272T507 3.363088215 0.000564944 0.002164502 0.013862873 0.026073824 1 1 1 1.61811936 Vv:V_S 1.201723538 0.094119728 up 4668 M272T507 272.0074098 272.0061183 272.0084041 507.422 497.364 513.16 19 18 28871 12190.16329 7326.276125 8362.58779 16163.81743 17699.73551 16648.84045 524758.8236 176916.8389 117847.1667 46734.89557 35169.62583 85129.74527 83097.59247 11724.62765 7265.109444 5650.761706 14904.90696 16915.57497 5349.945333 9931.041684 104302.6742 47736.3865 10935.4329 26291.32 12472.61198 11451.93618 180 16 67 TRUE TRUE 0 0 1 0 - - - - - - 1 4-deoxypyridoxine 5'-phosphate CPD0-1221 1 Alendronic C07752
M273T308 3.207021839 0.000715659 0.002164502 0.015639419 0.026073824 1 1 1 1.573250812 Vv:V_S 0.464734926 0.052344742 up 4694 M273T308 272.5669364 272.5659108 272.5690722 307.6155 297.98 313.467 26 23 27287 178678.644 138837.7667 161374.4147 153583.8068 137524.2116 159769.3532 131556.9402 135810.3833 92016.71471 61410.79086 56209.11469 94966.13772 88228.60468 13769.94444 52674.84195 35573.13605 97182.36217 122258.1355 70316.7873 96495.17688 15731.0168 8476.030579 5895.997742 15983.01667 7770.69092 11244.85365 [358][M+1]2+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M274T226 4.671121356 0.000210898 0.002164502 0.008700093 0.026073824 1 1 1 1.846480363 Vv:V_S 0.466327213 0.074049574 up 4752 M274T226 274.0413714 274.0401897 274.0424411 225.701 221.634 231.094 15 15 3382 9542.653692 3652.923932 5767.153091 6712.486364 20238.59705 6698.949714 11690.40872 8102.683862 4320.42 3743.761505 4033.118805 5863.470476 7336.613853 2913.702099 2601.00109 2341.142524 2173.5 2517.876087 2353.771875 4886.005385 1073.835388 1325.305146 455.7852097 2442.885357 505.2914047 1568.45322 11 1 30 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M274T66 0.228213417 0.00188746 0.004329004 0.026045622 0.037313859 0.972222222 0.833333333 1 2.12151604 Vv:V_S 0.512767527 0.112916814 down 4784 M274T66 274.2734533 274.272839 274.2745893 65.5285 56.096 71.149 22 15 108639 52085.06702 154126.1473 32946.38026 85973.45282 95654.00336 26380.86 139899.2915 163988.4236 97410.294 151553.7125 170282.708 143130.8692 120033.705 364681.478 291811.0513 149312.2674 335741.0379 161067.785 192726.5338 69179.07004 100454.7104 126409.0157 725916.2595 149018.8682 1132738.161 928123.7471 [367][M]+ 48 14 1095 TRUE FALSE 0 0 1 0 - - - - - - 1 palmitate PALMITATE 2 Hexadecasphinganine;Hexadecanoic C13915;C00249
M275T195 3.475369497 0.004798531 0.004329004 0.043693494 0.037313859 0.972222222 0.888888889 1 1.839847057 Vv:V_S 0.140564997 0.106334391 up 4810 M275T195 275.109679 275.1087072 275.1102652 194.8855 181.883 202.045 42 26 55929 384945.217 307926.4891 140473.3706 159238.3318 95130.3115 435973.5402 167126.7285 156094.5651 109241.1201 137656.0391 115642.514 129117.7836 117849.4294 144158.355 75380.50331 113804.8216 40971.1055 63012.71667 32369.37053 83870.90082 136750.6653 51115.278 419392.2275 160988.8763 171857.5923 144894.8262 [371][M]+ [M+Na]+ 252.12 76 17 84 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-Amino-6-(benzylthio)purine C15279
M275T302_1 8.231414945 0.000558339 0.002164502 0.013776281 0.026073824 1 1 1 2.133292524 Vv:V_S 1.312113897 0.126707084 up 4786 M275T302_1 274.5363919 274.5350012 274.5497355 302.371 299.235 313.204 20 20 21872 11664.7443 18092.86889 5602.056167 11191.27013 21963.13287 28264.69625 69634.76324 39508.30588 7832.353824 3763.053322 2073.144064 9051.834 11352.9 1805.62973 2658.2682 8623.196182 9121.9625 14266.26083 19907.0684 3930.635818 3441.576 193.9318359 117.5304199 1204.224 340.3424906 2076.1195 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M275T407 0.312221639 0.001110653 0.002164502 0.0194026 0.026073824 1 1 1 1.859579202 Vv:V_S 0.340249751 2.81E-08 down 4791 M275T407 275.0060007 275.0040393 275.0074288 407.191 402.927 410.782 16 16 2393 3262.614133 3843.974615 3592.121754 4670.013889 4623.09 7867.32 3042.3975 3841.207698 2585.855905 2733.675 3989.628 6546.779081 3333.003333 3636.303187 10029.222 5385.324 8640.709615 9012.191741 9908.461062 5475.365714 2692.621404 4253.781583 1053.522 2765.903324 3635.195974 3692.571482 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
M275T65 0.305219287 0.001930582 0.004329004 0.026184767 0.037313859 0.972222222 0.833333333 1 1.664229533 Vv:V_S 0.522669654 0.242021883 down 4828 M275T65 275.2768317 275.2760807 275.2779125 65.367 56.023 74.456 24 17 20466 9996.081535 28308.18553 17154.8467 16635.34773 18245.54034 6001.84 34285.56619 40592.77965 22692.79816 26326.3932 49969.07334 17288.82479 25156.61472 72962.72837 53451.51056 24112.592 55744.54032 27328.875 35792.6752 12891.08765 38803.56824 15928.98933 329495.0442 26401.03661 212694.6384 83543.71418 [367][M+1]+ 48 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M276T193 5.494993561 0.000215996 0.002164502 0.008756795 0.026073824 1 1 1 2.497239323 Vv:V_S 0.298876189 1.90E-08 up 4846 M276T193 276.1130683 276.1100594 276.1233786 193.1335 166.613 201.349 46 26 7437 38718.481 52809.0366 18937.4485 18142.9083 15376.64 50466.79438 22161.38912 34265.75126 29267.08289 19716.65559 14827.76778 16570.25055 18094.3513 18527.7995 4674.651833 14304.02333 5664.672 6076.631579 3811.19685 11946.10922 12642.64444 28531.30263 33046.66108 14601.87242 28794.06818 28312.43996 [371][M+1]+ 76 1 100 TRUE TRUE 1 score{0.9819}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 Anantine;N-Methyl-(R,S)-tetrahydrobenzylisoquinoline C10568;C05314
M278T319 0.141621784 0.000266093 0.004329004 0.009439411 0.037313859 0.972222222 0.846527778 1 2.416979465 Vv:V_S 0.580401967 0.156751498 down 4907 M278T319 278.0635453 278.053643 278.066306 319.149 295.4 322.956 14 13 4784 6586.193929 5173.058471 19943.46214 4201.804125 6005.463333 5598.492 18540.07221 12209.26315 9872.607086 29505.79862 27446.73513 22670.48486 7669.1675 3816.952857 4141.968552 23180.82417 25710.04353 16805.1118 28161.29608 20401.57511 4355.66475 4723.267826 18068.75776 29271.56987 18853.38854 7074.393913 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 31 N-δ-(phosphonoacetyl)-L-ornithine;L-erythro-7,8-dihydrobiopterin;α-D-mannose 1-phosphate;β-D-fructofuranose 1-phosphate;aldehydo-D-allose 6-phosphate;D-allulose 6-phosphate;β-D-glucopyranose 1-phosphate;α-D-glucose 6-phosphate;D-tagatofuranose 6-phosphate;α-D-glucopyranose 1-phosphate;1D-myo-inositol 6-monophosphate;1D-myo-inositol 2-monophosphate;1D-myo-inositol 4-monophosphate;2-deoxy-6-phospho-D-gluconate;β-L-galactose 1-phosphate;1D-myo-inositol 5-monophosphate;α-D-mannopyranose 6-phosphate;1D-myo-inositol 3-monophosphate;α-D-galactose 6-phosphate;β-D-galactose 6-phosphate;β-D-glucose 6-phosphate;1D-myo-inositol 1-monophosphate;β-L-gulose 1-phosphate;D-hexose 6-phosphate;β-D-mannopyranose 6-phosphate;β-D-fructofuranose 6-phosphate;α-D-galactose 1-phosphate;hexulose 6-phosphate;1,3,6,7-tetrahydroxyxanthone;1,3,5,8-tetrahydroxyxanthone;1,3,5,6-tetrahydroxyxanthone N-DELTA-PHOSPHONOACETYL-L-ORNITHINE;CPD-14202;MANNOSE-1P;FRU1P;D-ALLOSE-6-PHOSPHATE;D-ALLULOSE-6-PHOSPHATE;CPD-448;ALPHA-GLC-6-P;TAGATOSE-6-PHOSPHATE;GLC-1-P;CPD-6702;CPD-6746;D-MYO-INOSITOL-4-PHOSPHATE;CPD-19599;CPDQT-4;CPD-6701;MANNOSE-6P;1-L-MYO-INOSITOL-1-P;CPD-1241;CPD-15712;GLC-6-P;D-MYO-INOSITOL-1-MONOPHOSPHATE;CPD4FS-5;D-HEXOSE-6-PHOSPHATE;CPD-15711;FRUCTOSE-6P;GALACTOSE-1P;CPD-26;CPD-6884;CPD-6885;CPD-6886 44 Pyrimidine;Dihydrobiopterin;7,8-Dihydrobiopterin;6-Lactoyl-5,6,7,8-tetrahydropterin;L-threo-7,8-Dihydrobiopterin;D-Fructose;D-Glucose;D-Glucose;D-Mannose;alpha-D-Galactose;D-Mannose;beta-D-Glucose;alpha-D-Glucose;Hexose;D-Fructose;D-Tagatose;D-Galactose;alpha-D-Hexose;beta-D-Glucose;Inositol;Sorbose;D-Allose;D-Hexose;Aldohexose;beta-D-Fructose;D-Galactose;myo-Inositol;D-Hamamelose;(3S,4R)-Ketose;alpha-D-Hexose;alpha-D-Glucose;1D-myo-Inositol;Fructose;beta-D-Fructose;D-arabino-Hex-3-ulose;myo-Inositol;L-Tagatose;L-Gulose;beta-L-Galactose;D-Allulose;Oxydeprofos;Demethylbellidifolin;Norathyriol;Norswertianin C08249;C00268;C02953;C04244;C20263;C00085;C00092;C00103;C00275;C00446;C00636;C00663;C00668;C01002;C01094;C01097;C01113;C01171;C01172;C01177;C02888;C02962;C02965;C03251;C03267;C03384;C03546;C03606;C03654;C03735;C03811;C04006;C05001;C05345;C06019;C06155;C06312;C15924;C15926;C18096;C18984;C10056;C10086;C10088
M280T179 0.049827081 0.000340975 0.002164502 0.010841937 0.026073824 1 1 1 2.986072903 Vv:V_S 0.505147937 5.80E-08 down 4987 M280T179 280.1725588 280.1624482 280.174272 179.1735 157.272 189.499 24 21 3104 1687.2891 3859.606636 5547.367859 1429.572667 3734.94 2312.736462 2634.739643 7872.257778 3958.140857 5066.189091 7738.27025 5056.809474 662.502 5139.673103 6655.398876 23598.54078 4481.311714 2920.826175 4131.17027 4643.943529 7737.633429 7279.70871 8658.1614 6219.243882 13369.95579 9193.498696 [387][M+1]+ 107 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Tiocarbazil;Streptidine C18898;C00837
M280T279 7.990175599 0.000448209 0.002164502 0.012312139 0.026073824 1 1 1 2.284438377 Vv:V_S 0.533544476 0.104600524 up 4973 M280T279 280.0803972 280.0784172 280.0838151 279.177 273.583 280.608 16 16 47564 35684.08857 50147.70862 154136.6992 26083.00958 65633.5728 21049.88316 30820.755 21828.228 10276.8414 12001.25412 10374.69663 10611.9727 12336.62375 6348.018612 6215.712333 6360.235878 5273.42 17172.30004 4155.767578 12890.8 8952.611674 4698.165997 1551.219532 2385.5784 1815.434692 4585.044911 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 6 L-erythro-5,6,7,8-tetrahydrobiopterin;galactitol 1-phosphate;D-sorbitol 6-phosphate;D-mannitol 1-phosphate;O-phospho-L-tyrosine;petivericin CPD-14053;GALACTITOL-1-PHOSPHATE;D-SORBITOL-6-P;MANNITOL-1P;CPD-3728;CPD-12487 8 Tetrahydrobiopterin;L-threo-Tetrahydrobiopterin;D-Mannitol;Sorbitol;Alditol;Galactitol;Maclurin;2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate C00272;C20264;C00644;C01096;C02810;C06311;C09951;C16264
M280T298 8.755572764 0.001606528 0.004329004 0.023885302 0.037313859 0.972222222 0.888888889 1 2.591932322 Vv:V_S 0.507809027 0.107592489 up 4976 M280T298 280.0810577 280.0794162 280.088275 297.9385 289.677 317.953 26 22 21298 27996.5551 96633.23236 116492.1592 72762.76619 140850.7307 28432.19068 48289.70976 36488.95304 17286.66073 19553.18722 13756.6 26842.1931 23281.38683 8794.16476 6903.4654 14309.68976 9971.139333 29301.20476 14299.57219 18213.30008 14553.98624 9723.612778 20599.67044 19050.58262 12985.9405 9962.221875 [389][M]2+ 53 7 108 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M280T393 0.354074208 8.14E-05 0.002164502 0.005551504 0.026073824 1 1 1 1.975536881 Vv:V_S 0.055693281 0.026944989 down 4974 M280T393 280.0913794 280.0910512 280.0918955 392.8215 390.314 396.528 26 26 103754 109953.072 134894.8494 119672.3667 157320.6 173150.7375 134055.376 290856.5567 263422.9931 264981.6926 244375.159 245317.3099 244373.7356 244476.8071 263621.8777 291156.676 428622.669 350101.5673 461220.7579 361141.059 244657.049 274992.4004 248017.3036 185985.8248 221409.5543 235832.8209 231023.6714 [388][M]+ [M+Na]+ 257.103 26 21 347 TRUE FALSE 0 0 1 0 - - - - - - 4 5-methylcytidine;N4-aminocytidine;homocarnosine;5-fluorouridine CPD0-2495;CPD0-2496;CPD-12185;CPD0-2367 2 Cinoxacin;5-Fluorouridine C08052;C16633
M281T155 2.061724869 0.000374759 0.002164502 0.011297557 0.026073824 1 1 1 1.231167477 Vv:V_S 0.167231925 0.128851337 up 5023 M281T155 281.1489911 281.1469622 281.150414 154.6545 147.548 167.452 26 26 6742 29601.95542 26805.24635 37204.77346 37015.73031 33709.80991 55367.6109 26072.80673 35219.0046 29467.02517 23178.37357 30645.29772 20935.692 23727.21709 25430.69733 14731.87478 12998.33016 16539.85143 18811.1 11770.79724 16838.77445 15408.82909 10789.76036 7892.965389 14602.07273 13625.05 11303.99444 117 1 70 TRUE FALSE 1 score{0.9999}adduct{(2M+Na)+}name{.beta.-Homoproline}labid{n00229} 0 1 1 .beta.-Homoproline HMDB29444 Organoheterocyclic compounds - - 123784 1 3-oxo-myristate CPD-14242 2 Cicutoxin;Enanthotoxin C08402;C20044
M281T168 0.212544536 0.000544448 0.004329004 0.013532923 0.037313859 0.972222222 0.859722222 1 2.271991358 Vv:V_S 0.538301765 3.57E-07 down 5031 M281T168 281.221186 281.2176177 281.2241379 167.772 149.852 172.969 20 19 2392 1763.809875 7301.672917 2950.475294 4554.675 3821.744444 4018.447059 4730.441143 5743.667036 3846.338636 1734.0984 3625.86 8515.66164 2280.221667 2400.289778 3940.672467 7447.557892 6358.98996 6281.068182 4410.1568 3768.765714 10292.46441 10980.87723 3938.358824 6802.376431 2444.578462 1808.1 [M+Na]+ 258.23 9 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M281T393 0.349549265 6.64E-05 0.002164502 0.00520107 0.026073824 1 1 1 2.027069803 Vv:V_S 0.090338909 4.05E-08 down 5014 M281T393 281.0948757 281.0937871 281.0958121 392.9105 389.939 396.528 24 24 12498 14837.12611 15467.78313 17234.09368 19777.176 21571.084 15381.639 34714.9057 28650.55763 28628.544 30232.45029 31823.4943 27139.43405 26304.717 31656.14684 33555.2045 44344.044 35052.52229 47636.43 35770.66667 26407.05918 31983.74605 36521.28734 23981.55 28475.80396 25088.8676 27768.72571 [388][M+1]+ 26 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 9 Methyl;1-(4-Hydroxyphenylazo)-naphthalene-2,6-diol;1-(3,4-Dihydroxyphenylazo)-2-naphthol;C20819;Fluenetil;Bisphenol;4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone;4,4'-(Butane-1,1-diyl)diphenol;4,4'-(2-Methylpropylidene)bisphenol C16996;C20282;C20283;C20819;C19031;C14225;C14898;C15069;C15278
M281T454 0.345807451 0.000280375 0.002164502 0.00966678 0.026073824 1 1 1 1.724400487 Vv:V_S 0.367241049 1.57E-08 down 5019 M281T454 281.1155009 281.1052605 281.1169583 453.7285 450.461 464.859 24 24 4070 6147.63315 7461.523125 11023.18875 9344.6055 10830.26555 7155.834 15601.01004 10424.2656 9989.633231 9162.267632 10649.54663 7007.97725 3247.79 7797.090909 9246.130833 11500.11844 10739.91193 7518.765 5867.249227 5906.801739 7414.9725 6862.931429 13351.44412 19015.46247 20320.118 11727.64702 [M+H]+ 280.1 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M282T278 2.268136908 0.001482356 0.002164502 0.023044077 0.026073824 1 1 1 1.011671178 Vv:V_S 0.790327683 0.121552966 up 5044 M282T278 282.0126804 282.0078334 282.0136182 277.68 262.735 279.254 22 19 11961 75542.456 44670.76429 48422.307 39810.92695 60368.41474 47782.49004 80999.19029 47380.67897 15669.45216 16876.65867 13469.34355 26496.833 28893.9294 7452.57431 43124.91413 29243.64343 21774.23153 55619.30468 50699.47575 48988.71429 19694.67956 3588.523848 1339.06 5289.643801 1267.270521 3325.457714 [M+K]+ 243.048 45 8 53 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M282T297 11.60225057 1.22E-06 0.002164502 0.001659917 0.026073824 1 1 1 2.78494941 Vv:V_S 0.870739351 4.35E-08 up 5043 M282T297 282.012806 282.0122205 282.0135485 296.7855 294.732 300.047 18 18 14673 71951.00496 46487.17895 40077.38865 52947.83492 78071.27328 66961.09992 104746.0936 78448.11489 30804.028 19282.15205 12966.56234 53018.35271 144101.9084 6874.219127 24808.88235 24401.83688 31372.91065 49293.365 59372.28624 33232.56154 77319.27547 6805.285057 5523.969698 6930.788292 4872.708198 8218.704315 53 13 25 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 2-Amino-1,5-anhydro-2-deoxyglucitol C21416
M282T309 2.051455029 0.000886323 0.002164502 0.017309797 0.026073824 1 1 1 1.109118294 Vv:V_S 0.54707659 0.08174127 up 5042 M282T309 282.0124894 282.0105265 282.0138024 309.027 306.445 311.956 21 21 51291 137538.8086 128690.8304 79051.98183 99970.22488 89753.74306 128429.888 179296.057 177300.0396 90472.14964 74803.08 51211.41875 107500.0748 105528.1022 16732.7089 103913.446 88244.08418 129829.656 158024.7129 101722.3333 102297.8911 136500.4709 36817.8432 7949.690741 46488.46768 71566.30853 15447.60192 35 9 1388 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-Amino-1,5-anhydro-2-deoxyglucitol C21416
M283T314 3.277205252 0.002768922 0.002164502 0.031705648 0.026073824 1 1 1 1.715209005 Vv:V_S 0.444015074 5.56E-08 up 5093 M283T314 283.0642307 283.0549784 283.0690843 313.766 301.152 321.616 31 25 4863 24946.4743 16966.8885 13707.53178 15413.785 20992.92222 32826.7021 16286.96 22995.54611 23473.4963 14777.5428 6922.321579 7201.066667 15220.569 8849.569167 13917.825 12663.40472 31484.86523 26695.52037 20069.175 6467.449286 24310.48667 12606.83914 17049.76644 13098.04364 2467.8 6898.238278 [M+K]+ 244.106 36 1 166 TRUE FALSE 0 0 1 0 - - - - - - 1 diazepinone riboside CPD-15044 0 - -
M283T476 2.322713901 0.002327782 0.004329004 0.028838498 0.037313859 0.972222222 0.859722222 1 1.367216666 Vv:V_S 0.321761508 0.161648553 up 5105 M283T476 283.1395663 283.1300161 283.1401802 475.505 458.045 483.02 15 15 2785 18583.23273 5059.3232 12314.66782 8688.052341 11222.99368 19741.735 10395.585 15013.57784 10115.75988 18259.43116 13952.11034 20911.52862 15985.52591 7431.914125 5240.113443 4204.336263 4131.613629 6269.962667 3777.042055 6031.231506 8011.513785 14396.51845 5645.618987 4108.484944 2442.066273 8198.873303 [M+CH3CN+H]+ 241.112 115 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Mefenamic;N-Methylflindersine;6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone C02168;C10731;C14902
M284T278 0.260143302 0.000843371 0.002164502 0.016957686 0.026073824 1 1 1 2.054984724 Vv:V_S 0.212916512 0.03805461 down 5137 M284T278 284.0982531 284.0928773 284.1021944 277.685 260.989 279.336 28 26 26710 24349.9055 22022.36269 14524.76667 33671.96733 8186.773333 12048.86908 42279.9775 54538.46317 54321.45314 67544.38043 73993.13309 45940.17082 44821.7112 59978.25948 39646.08792 29707.62826 95673.14864 25856.69895 26719.7808 65546.45645 112672.6887 116110.6612 24093.6444 72320.14947 23450.83452 48794.77445 [395][M+3]2+ 45 9 296 TRUE FALSE 1 score{1}adduct{(M+H)+}name{Guanosine}labid{S0071} 1 score{0.9999}adduct{(M+H)+}name{Guanosine}labid{S0071} 1 1 Guanosine HMDB00133 Nucleosides, nucleotides, and analogues C00387 118-00-3 6802 0 - - 0 - -
M284T325 2.596874504 0.005258488 0.002164502 0.045554092 0.026073824 1 1 1 1.49222807 Vv:V_S 0.074548024 0.074075849 up 5124 M284T325 283.9750868 283.9730014 283.9837813 324.8465 305.673 328.793 28 26 15115 11863.8387 9440.520462 11017.296 6588.96 8088.058 9856.268286 17510.7808 21839.048 20669.65853 20969.02964 20745.37 18730.2726 19423.6218 19259.643 5875.081613 1698.284 3543.835625 4797.200952 1056.528 3641.372308 43686.72188 32297.56364 9619.38495 6819.60075 20226.58305 38645.34857 47 2 14 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Guanfacine C07037
M284T41 0.391801432 0.005690418 0.004329004 0.047821479 0.037313859 0.972222222 0.888888889 1 1.703502374 Vv:V_S 0.285208334 0.283525903 down 5140 M284T41 284.1027471 284.0978742 284.1112192 41.24 38.293 49.533 15 15 2930 2501.110857 1961.388 5359.534561 1122.754967 2302.9705 952.6565455 7066.649087 3396.08441 5291.55 6267.52861 7595.072374 4538.150138 7489.743689 3942.0975 7291.952081 5198.484027 3083.995556 5408.710682 5454.807528 5481.555709 9008.38125 8956.752917 5404.62125 11207.22087 10485.22257 8423.7748 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 nitecapone CPD-7663 6 Imazapyr;Tropacocaine;Benzoyltropein;6-Acetophenazine-1-carboxylic;Carbamazepine-o-quinone;Nigakinone C18864;C10848;C11381;C12120;C16606;C17879
M284T459_1 2.536063537 0.002016499 0.002164502 0.02672828 0.026073824 1 1 1 1.611955933 Vv:V_S 0.712285769 1.03E-08 up 5127 M284T459_1 284.0071135 284.004848 284.0085027 458.822 451.25 485.407 18 16 5841 5057.525455 3270.003723 8296.758667 4652.132526 3662.8116 5300.989821 31199.304 11545.60869 8005.156765 7023.318095 5964.291667 10868.3861 27368.61254 7023.988536 6448.355773 4369.687619 5806.125042 7221.7728 3255.886875 7187.317285 15437.33375 12416.47275 8910.807143 5805.263394 4977.974133 5589.928195 80 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 risedronate RISEDRONATE 2 Risedronic;Chlorphenesin C08233;C07930
M285T364 2.529709585 8.38E-06 0.002164502 0.002773511 0.026073824 1 1 1 1.846538332 Vv:V_S 0.083288464 0.074578873 up 5178 M285T364 285.1204472 285.1195459 285.1214219 363.853 361.511 369.744 26 26 9552 27214.97684 26914.31471 22289.16857 27420.69412 29319.72347 31375.15639 18176.60265 15659.35875 19089.224 18300.67557 16154.01905 17631.24952 17292.05395 19166.46667 11141.55705 8815.446176 14970.59337 9554.466667 6623.448563 11695.48554 15268.575 25626.09286 21349.27714 44839.016 26656.85829 27955.13389 [404][M]+ [M+K]+ 246.157 70 7 26 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Coformycin;Methohexital;Physovenine C01677;C07844;C09232
M285T510 0.318394342 0.000352887 0.002164502 0.011034302 0.026073824 1 1 1 1.395548836 Vv:V_S 0.456573662 5.87E-08 down 5160 M285T510 284.9614234 284.9602601 284.9624898 510.1 502.6 515.034 27 26 17087 4344.1035 7430.419286 3340.315444 3382.165032 6594.676579 5876.322 12127.54511 72286.792 61280.632 54082.16381 63372.89338 39064.21235 21465.3835 42269.07455 5109.002625 7012.1172 9014.496923 7182.184148 4283.691231 5355.257143 25432.43764 26386.75 56750.732 45793.79467 86825.27127 86892.79383 [M+3Na-2H]+ 218.003 90 3 49 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M285T701 3.41751693 0.003413391 0.002164502 0.035791937 0.026073824 1 1 1 1.7954254 Vv:V_S 0.621438449 4.03E-08 up 5197 M285T701 285.2974151 285.2969633 285.2979978 700.794 686.058 706.963 19 13 1045 4776.366857 5701.326548 17561.07241 3863.354833 5839.199076 5774.00026 5636.4 5726.692105 3729.010667 5749.893031 5357.095459 6575.824 17451.64259 5450.087371 5746.87185 5347.541833 5635.902167 3609.091563 5653.840639 5445.395142 16919.42288 5425.247005 5088.345391 8302.723765 3527.310167 8418.176415 227 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M286T253 2.092509142 0.001606981 0.015151515 0.023885302 0.078198579 0.916666667 0.666666667 1 1.442672968 Vv:V_S 0.327918241 0.091321411 up 5213 M286T253 286.1141021 286.1131 286.1219157 253.1095 238.599 258.422 30 26 6136 49118.60958 41539.31052 63631.53916 39421.84703 40354.19362 49032.56974 52149.70472 42747.276 43146.07118 29246.712 23297.588 20195.29507 25654.17142 43228.37495 24416.86935 17227.88797 38530.79632 19850.60783 13099.72589 16615.48889 77159.478 50155.74424 25604.51 44680.55223 42546.8352 44415.65833 [M+Na]+ 263.132 52 3 65 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Dimepiperate C14571
M286T531 5.36939648 0.000859885 0.002164502 0.017048351 0.026073824 1 1 1 2.720368398 Vv:V_S 0.312369339 0.237944749 up 5222 M286T531 286.1753345 286.1738191 286.1768896 530.61 525.237 533.21 13 13 3076 16481.71025 11508.79086 9606.058508 17178.43251 15729.3279 17908.56075 7285.208 7588.865771 9234.279066 11507.66176 4690.206909 12125.74616 12384.46189 7158.43335 2130.890857 1605.051286 1929.526731 1513.561929 8800.023027 1833.833444 17146.68025 17134.46226 9195.066067 5490.7122 8624.395161 9516.816316 [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
M287T319 0.013059157 0.005677419 0.002164502 0.047746674 0.026073824 1 1 1 3.11619714 Vv:V_S 1.471893837 0.043378327 down 5252 M287T319 287.094544 287.0913396 287.0991866 318.539 308.476 320.935 15 14 101894 10216.14 18033.07891 8743.914 22299.79923 14315.297 16018.68 97853.3325 13475.99314 15036.72395 365934.1206 379636.6231 13537.05882 5279.4675 4633.324 696011.1814 153736.505 19657.37944 11013.69694 35228.56144 9667.930204 52674.67005 99073.84065 7069.974067 71441.24879 16830.89565 33961.36101 25 2 118 TRUE TRUE 1 score{0.8295}adduct{(M+H)+}name{4',5-Dihydroxy-7-methoxyflavanone}labid{n01305} 0 1 1 4',5-Dihydroxy-7-methoxyflavanone HMDB30090 Phenylpropanoids and polyketides C09833 2957-21-3 73571 2 2-(6'-methylthio)hexylmalate;3-(6'-methylthio)hexylmalate CPDQT-34;CPDQT-39 5 Ethofumesate;2-(6'-Methylthio)hexylmalic;3-(6'-Methylthio)hexylmalic;Bluensidine;2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile C18829;C17226;C17227;C17967;C14936
M287T500 0.054513272 0.005006741 0.002164502 0.044459404 0.026073824 1 1 1 2.84526113 Vv:V_S 0.342529334 0.255272561 down 5242 M287T500 287.0544029 287.0538066 287.0550672 499.987 488.72 512.717 20 18 133327 39955.93726 38061.18852 44044.45985 30418.55539 26223.3197 23356.18914 135210.5133 255838.1847 164980.4904 309618.0341 193522.667 240265.6511 316550.1687 373271.82 1163261.93 406469.6126 83912.25854 850828.2681 81667.1579 1843370.893 312468.2384 61664.97338 240591.6365 449649.2112 203684.7439 156957.1573 [413][M]+ 58 17 174 TRUE TRUE 1 score{0.9996}adduct{(M+H)+}name{Luteolin}labid{n01296} 1 score{0.9985}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
M288T126 2.337858248 0.005757123 0.008658009 0.048170993 0.055991313 0.944444444 0.777777778 1 1.294644387 Vv:V_S 0.363645084 0.175531931 up 5293 M288T126 288.1125222 288.1043759 288.1149731 125.886 116.64 140.532 14 14 2623 9562.946658 16952.59894 22251.32061 10218.13223 19364.37752 19068.229 5138.269529 5250.143696 13724.61 12377.00534 11812.96436 13053.69291 12420.31191 7140.755152 12344.81781 7002.592459 4355.742321 2850.593846 6110.855059 4558.9988 2557.0465 31668.20932 1406.666667 10924.55268 25496.29473 2049.396857 [M+2Na-H]+ 243.149 138 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-3-Hydroxyoctanoyl-L-homoserine C21200
M288T312 0.036999991 0.000759962 0.002164502 0.016172609 0.026073824 1 1 1 3.144880984 Vv:V_S 0.536691076 0.225889126 down 5281 M288T312 288.0576392 288.0523204 288.0605875 311.82 296.063 318.886 27 21 95711 16664.15864 8724.3648 13277.3495 23810.8 36293.18151 6379.9326 51794.20856 43643.54191 162049.4025 191212.436 203277.1021 86381.41091 78016.75707 119990.389 240330.9281 85211.65125 132700.0457 51655.875 17766.48407 733869.5032 139259.9457 25011.85577 34635.02358 50462.20357 30937.41379 10079.39867 [M+K]+ 249.1 38 1 156 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M289T411 0.063067524 0.00377931 0.002164502 0.038130436 0.026073824 1 1 1 2.72270988 Vv:V_S 0.59854309 0.182950613 down 5322 M289T411 289.0512197 289.045434 289.0543327 411.252 396.643 425.607 19 17 25289 6480.64 5045.621 3708.375 4331.237167 5365.234375 4872.99 79107.45257 89638.43357 68482.81398 56018.50222 49144.77398 13660.3056 20638.43925 14374.33333 113635.8345 53345.06478 5259.443154 12218.54891 16103.75765 71038.68298 23455.43054 24163.29143 6621.571163 32914.6175 19551.4172 1324.3 [M+Na]+ 266.064 111 1 35 TRUE TRUE 0 0 1 0 - - - - - - 1 nitecapone CPD-7663 1 5'-Oxoinosine C01993
M289T471 0.308172887 0.000122262 0.002164502 0.006726507 0.026073824 1 1 1 1.522894347 Vv:V_S 0.336676483 0.104718232 down 5320 M289T471 289.0170774 289.0146596 289.0246918 470.679 446.566 475.336 23 23 7132 12869.01435 16846.26504 8832.483 20075.93018 13482.60813 12570.792 9063.47 8841.933185 6810.406542 11154.06857 9327.6891 5578.818462 4415.125167 12685.84211 22469.40971 24554.69719 32750.24762 22300.77294 15886.37358 27676.16 6337.7964 3199.722194 3021.472778 12119.27885 1950.51497 6879.60913 [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
M290T277 2.893153774 1.27E-05 0.002164502 0.003165512 0.026073824 1 1 1 1.190790891 Vv:V_S 0.761459542 0.091498881 up 5360 M290T277 290.0760269 290.074705 290.0764882 277.4875 270.167 278.613 22 22 295050 2163413.907 652123.1798 1044371.973 826640.3808 1504748.964 1206702.167 1558947.2 1103325.88 421919.7702 337168.9127 240787.4071 563008.32 642250.9526 100862.8032 1005685.071 699533.2886 731698.1166 1067709.69 847876.2511 1472993.039 369215.153 64092.065 37472.12933 75341.28 10628.03687 28481.63436 [420][M]+ [M+H-2H2O]+ 325.09 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M290T317 3.036193587 0.001899127 0.008658009 0.026095405 0.055991313 0.944444444 0.777777778 1 1.470811252 Vv:V_S 0.724557297 0.155364846 up 5358 M290T317 290.0761022 290.0750336 290.0765727 316.52 307.332 319.536 33 26 485356 2518644.288 2353999.472 3225158.031 3496630.805 2677580.4 4416443.357 5799296.741 4924787.877 1541035.698 1067505.992 991982.7059 3537712.938 3438665.408 378850.7368 2898256.482 2508221.903 3758049.029 2375592.94 3573724.168 3253881.391 4012940.83 1120275.531 179287.7175 805409.7434 161639.6866 293902.7903 [M+3Na-2H]+ 223.122 25 2 265 TRUE TRUE 0 0 1 0 - - - - - - 1 cerulenin CPD-6901 3 Cerulenin;beta-Butoxyethyl;Anhalonidine C12058;C13138;C16704
M290T40_2 0.183699383 0.000735401 0.002164502 0.015893588 0.026073824 1 1 1 2.451242109 Vv:V_S 0.322720042 2.41E-08 down 5372 M290T40_2 290.1818333 290.1733073 290.1870063 39.655 30.769 52.876 18 16 2734 2149.425 3693.757 1452.071444 5573.059961 8293.722812 6830.215514 5017.358571 6808.110366 5502.566869 3962.540654 6091.53603 5469.581333 1640.173333 4248.207111 7110.52425 2914.94 5656.999886 6273.840206 4631.745 4651.227 2522.911538 2745.445182 3506.217 7424.606396 6002.911542 8988.122057 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M291T278_1 2.578794412 2.92E-05 0.002164502 0.003837189 0.026073824 1 1 1 1.012445087 Vv:V_S 0.791090208 0.129643203 up 5383 M291T278_1 290.5772822 290.5767917 290.5778269 277.713 275.733 279.254 17 17 77681 484509.5606 150358.195 234083.0507 171451.305 344056.9441 280888.9263 363368.0956 227365.3333 73390.20647 76866.84095 55722.17054 127701.6082 139386.7154 26644.02137 212526.4531 163957.6843 160663.6263 245374.203 188627.92 330332.7908 79610.66066 14721.87399 4847.010351 15684.76332 1092.225003 7263.314556 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M291T33 0.15089485 0.000829129 0.004329004 0.016775179 0.037313859 0.972222222 0.833333333 1 2.188847943 Vv:V_S 0.334396605 5.54E-08 down 5429 M291T33 291.2864081 291.2845194 291.2882809 33.233 31.822 36.71 20 20 13202 1698.966255 3757.307091 1352.601 1733.924167 1841.252941 1768.9378 4433.915714 1993.7216 1843.0714 2490.6475 3255.32 2315.611667 1739.207737 3102.115907 11930.328 4884.012376 3841.5 6967.883944 7497.120909 1990.852 9579.172364 13808.31778 21932.74444 14211.19636 18455.752 16112.17636 [421][M+1]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M291T36 0.236796341 0.001878807 0.004329004 0.025991817 0.037313859 0.972222222 0.888888889 1 1.934488815 Vv:V_S 0.249067178 0.143828468 down 5428 M291T36 291.2679423 291.2646845 291.2742643 36.043 31.654 41.224 26 25 9911 2040.10575 5709.396 1359.589636 2833.270833 1535.313692 3229.071429 4655.067308 4668.067909 2605.013786 2802.290909 4437.674545 5489.695882 5227.289701 4994.047805 23450.27486 12791.18082 8657.4744 17613.28571 9824.335353 4613.896 9642.521679 22058.93011 48412.56827 24060.615 38104.60952 25889.11755 [M+H]+ 290.26 60 0 0 FALSE FALSE 0 0 1 0 - - - - - - 9 aphidicolan-16β-ol;geranylgeraniol;ent-16-a-hydroxy-kaurene;cyclooctat-9-en-7-ol;(E,E)-geranyllinalool;13-epi manoyl oxide;(13E)-labda-7,13-dien-15-ol;cis-abienol;manoyl oxide CPD-11425;CPD-9087;CPD-11669;CPD-16667;CPD-8848;CPD-12751;CPD-13929;CPD-14803;CPD-12748 12 Geranylgeraniol;Aphidicolan-16beta-ol;5alpha-Androstane-2alpha-methyl-17beta-ol;Phyllocladan-16alpha-ol;Tuberculosinol;(13S)-Isotuberculosinol;(13E)-Labda-7,13-dien-15-ol;cis-Abienol;(E,E)-Geranyllinalool;Cyclooctat-9-en-7-ol;(R)-Nephthenol;(1S,4E,8E,12E)-2,2,5,9,13-Pentamethylcyclopentadeca-4,8,12-trien-1-ol C09094;C11890;C15316;C19817;C19963;C19964;C20158;C20481;C20681;C20834;C20923;C20924
M292T141 7.555994569 5.27E-05 0.002164502 0.004740242 0.026073824 1 1 1 2.258960495 Vv:V_S 0.792793441 7.47E-08 up 5443 M292T141 292.0936821 292.0858395 292.0947942 140.811 133.66 166.106 26 21 14511 196457.199 59270.07192 77757.18213 65502.99164 175909.6152 98949.83334 30232.68064 30411.30879 36597.34809 27225.55435 23844.50536 90621.31793 128403.5259 144708.21 72070.8 29431.76727 21126.80699 22142.31818 17263.48895 72158.67338 15540.26381 19980.70911 2915.9548 24381.05676 11843.74204 12699.6335 140 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic C15122
M292T316_1 2.230382797 0.002327257 0.015151515 0.028838498 0.078198579 0.916666667 0.666666667 1 1.166864982 Vv:V_S 0.550316454 0.072029265 up 5430 M292T316_1 291.579796 291.5704914 291.5820443 315.576 297.309 319.957 26 23 8526 41719.67072 38162.63984 49426.28067 59435.94653 78756.26694 70969.41103 89232.01817 69804.30068 41694.34794 32066.778 22883.2069 57795.28976 36423.87117 11321.0902 37878.67112 39110.83431 46669.39435 48772.68136 32834.72118 26833.39471 52802.95429 12015.66078 4778.39147 8922.42 3663.177165 4416.381586 [423][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M293T142 5.858353807 0.001398595 0.002164502 0.022443358 0.026073824 1 1 1 2.122540813 Vv:V_S 0.612885315 0.101068228 up 5486 M293T142 293.0902595 293.0828957 293.0969756 142.007 123.425 173.578 28 22 8969 130240.9883 42550.8096 20397.52632 55305.78537 123278.9002 64867.2 40219.37063 24643.35427 26091.91559 15932.40421 18261.03825 59222.05714 87471.08324 53213.392 38920.21875 5687.313938 12448.215 68460.69796 18893.48895 36718.62678 21907.79079 16454.22923 16749.56546 4788.809559 1169.502462 21645.0974 [M+Na]+ 270.1 140 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cyclo-acetoacetyl-L-tryptophan CPD-17072 1 Dihydroxycarbazepine C07495
M293T278 2.181900863 0.000174955 0.002164502 0.007703933 0.026073824 1 1 1 1.006300725 Vv:V_S 0.453269763 0.097510476 up 5482 M293T278 293.0710321 293.0650856 293.0724034 277.713 261.3 281.087 25 22 15720 79036.35125 34748.18926 43442.4606 42972.28505 69431.32766 46773.72004 49408.30829 25511.19121 15719.44241 20770.77677 16007.93535 27150.54744 35291.907 48910.33696 44384.4739 23542.9753 26887.97867 43109.47136 39717.736 32681.99756 9493.415526 8029.095188 5317.799381 19935.43495 7498.73583 18654.69817 [420][M+3]+ 45 13 20 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Etrimfos;10-Hydroxycarbazepine;Thiamylal C18985;C07493;C07846
M293T407_1 11.64857798 0.004549326 0.002164502 0.042550854 0.026073824 1 1 1 2.51161492 Vv:V_S 0.815034447 4.53E-07 up 5473 M293T407_1 292.9774214 292.9716659 292.9797111 407.275 400.073 421.696 15 14 9387 20774.3575 17225.55669 13097.09606 2814.318 32142.11142 4265.295 2768.385714 4914.8095 13189.54163 13917.32356 2984.427273 3171.864286 26217.4565 14958.32013 3638.741538 2677.829 21069.11361 35525.66222 39629.05205 28773.89453 9163.752 14717.105 3830.502857 6756.182857 3671.652444 3048.091429 [418][M+4]+ 16 2 21 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M293T514 6.136871581 1.72E-05 0.002164502 0.003567584 0.026073824 1 1 1 2.015771427 Vv:V_S 0.59139167 4.77E-08 up 5478 M293T514 293.0315317 293.0299889 293.0364504 513.804 497.845 533.062 27 23 3417 22682.55275 12038.11045 11206.6 18534.11709 36490.09821 26822.90182 30400.36374 17684.45908 10362.80365 13335.48279 8684.350778 13447.9872 27547.55882 2801.067548 16527.14709 9139.8195 13989.30923 13136.02125 12179.255 14898.9796 1764.900769 2762.49348 903.7576 2649.89065 3119.452532 1608.952111 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 UO2+ CPD0-1437 2 5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene;Calcium C04711;C18380
M294T237 2.192287435 0.002913095 0.008658009 0.032743079 0.055991313 0.944444444 0.75 1 1.256369972 Vv:V_S 0.23225291 1.67E-08 up 5531 M294T237 294.1695513 294.1677639 294.1705117 236.784 228.724 239.712 13 13 4250 6477.475234 8875.765194 6769.537249 15169.202 11119.56381 7433.379529 6280.625688 3902.179538 3689.0424 4989.391111 4559.312933 2998.266923 5672.291016 5345.335801 6789.02125 8358.130202 4183.548889 4932.29534 3267.799565 3720.182 6609.483519 5247.365341 4358.858466 6578.762828 5274.182734 4353.504869 [M+H]+ 293.159 39 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 4-coumaroyl-3-hydroxyagmatine CPD-12237 0 - -
M295T211 0.39125923 0.002484358 0.002164502 0.030044039 0.026073824 1 1 1 1.462691251 Vv:V_S 0.358226486 6.48E-09 down 5570 M295T211 295.1644828 295.1629334 295.1665401 210.61 200.711 218.419 21 21 2790 3735.987071 4587.541199 4511.661743 5195.683784 6043.393278 3270.396881 5200.7514 5931.848762 7181.450833 8360.674286 10274.59409 7802.144647 4926.518053 12637.30325 5482.643333 4459.966307 8110.375 2325.591059 2664.100342 10128.82441 18527.75688 13076.37 12761.9625 17780.40913 18459.53548 18308.375 [M+K]+ 256.204 152 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M295T263 0.416131358 0.000850516 0.002164502 0.016957686 0.026073824 1 1 1 1.401385272 Vv:V_S 0.284446683 3.30E-09 down 5576 M295T263 295.2367476 295.2347858 295.2384002 262.735 261.201 265.196 13 13 2386 3278.748 4150.135333 5223.04 3980.953286 4302.124333 2690.256 4302.348667 3177.062 2674.816667 2733.785742 3124.826923 2168.590027 1467.652 2435.227875 5655.387251 6312.740275 4046.627747 2417.665202 3393.709106 5460.910821 1141.4 3693.669664 3010.299316 2898.084183 1913.632617 2261.579418 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Venlafaxine;Terbucarb C07187;C19129
M295T69 2.508975539 0.003462014 0.004329004 0.036020267 0.037313859 0.972222222 0.833333333 1 1.579859856 Vv:V_S 0.257745632 0.262614327 up 5564 M295T69 295.1380842 295.1316356 295.1389452 69.0055 55.122 77.609 22 21 16819 110459.3222 89043.74861 92287.6115 53177.27153 124398.0532 70705.76089 46821.65067 73133.42652 27797.26737 45794.08921 40662.47668 45055.18162 50078.93227 44660.23494 32551.17196 18236.9599 43807.12605 39783.95586 12618.25304 59251.632 33582.88311 32565.6858 25178.57513 21823.24403 19770.5794 30890.49425 [M+H]+ 294.129 48 11 78 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M296T173 0.23013174 3.38E-05 0.002164502 0.004053544 0.026073824 1 1 1 2.273291637 Vv:V_S 0.312382534 1.30E-08 down 5611 M296T173 296.2933952 296.2903143 296.2961096 173.437 168.3 178.905 19 19 1589 2196.244022 2765.268107 1592.116266 1492.00625 1388.143818 987.35175 1388.565 3257.337545 3291.135561 2502.766933 2525.89048 2071.668 1353.442235 2570.420267 3984.265077 2763.873231 5688.029762 4422.714136 2944.514333 6278.88625 1181.832183 1935.215 1886.001667 1107.432 5008.436333 1097.82 [M+H]+ 295.285 9 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M296T303 2.727158315 4.00E-05 0.002164502 0.004481033 0.026073824 1 1 1 1.373412634 Vv:V_S 0.732231775 0.067598443 up 5587 M296T303 296.0434979 296.0429474 296.0511141 303.246 300.835 320.011 22 22 14353 44713.37141 36416.29886 23806.50495 32845.01486 48367.91981 53385.01326 80719.207 55576.45771 23783.07618 18520.5087 14420.34727 33225.8322 33171.6147 3720.409571 32352.03014 24167.10353 26999.60905 40469.42724 34975.12886 29694.1248 17010.15916 4974.42865 1613.04 8501.625 1868.858063 6030.550671 [M+H-2H2O]+ 331.056 17 4 174 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M296T31 3.631767634 0.001721633 0.004329004 0.02475001 0.037313859 0.972222222 0.888888889 1 2.015218338 Vv:V_S 0.095623633 0.09116574 up 5594 M296T31 296.0982478 296.0952923 296.1012727 31.409 30.169 47.671 29 26 17172 11107.36765 24642.54418 16687.77724 32112.87182 32579.01538 11830.4934 9736.467 10249.22974 11617.81016 11934.27613 9471.781818 10640.29974 9598.0368 9578.092308 6833.8226 2722.313 2553.191667 9526.71375 5826.199765 4456.3449 4534.6126 6131.287059 5560.595385 13618.30367 5099.798889 7285.029652 [M+H-H20]+ 313.107 2 1 102 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M296T320 3.140337913 0.001572182 0.002164502 0.023697625 0.026073824 1 1 1 1.879643758 Vv:V_S 0.203556795 0.130200111 up 5598 M296T320 296.1202173 296.1158416 296.1256755 319.652 307.186 321.616 28 24 16404 23652.58667 21059.85889 63280.48396 34155.15 45654.648 21231.05469 13247.05748 12501.549 16310.22735 10684.91571 12833.81111 18287.28 13562.97 9987.658 4361.924842 13350.491 9823.541538 9427.297697 11823.33074 14933.50278 13992.80427 31168.76313 8877.026281 18881.32 10273.56 16675.00288 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 S-7-methylthioheptylhydroximoyl-L-cysteine CPDQT-408 2 C20916;Sulfamethazine C20916;C19530
M296T41 0.341761124 0.000926033 0.008658009 0.017617101 0.055991313 0.944444444 0.777777778 1 1.736144512 Vv:V_S 0.170948481 0.110988789 down 5610 M296T41 296.2938461 296.2905306 296.2959626 41.422 4.652 56.928 43 25 5291 4922.223429 7220.72925 7366.333333 3926.68 6352.01028 3142.323333 7546.3608 8253.8148 7453.887 11337.19031 8915.9554 9411.4524 8138.556938 6668.674962 6134.898571 10592.17129 21320.91953 13843.32605 12429.90422 18190.25 3159.751125 3579.480057 4284.889091 7403.719164 7250.320526 2231.14 [M+K]+ 257.332 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M297T154 2.629089098 0.000343081 0.002164502 0.010872245 0.026073824 1 1 1 1.328463185 Vv:V_S 0.408614567 0.247999583 up 5622 M297T154 297.057166 297.0517737 297.0589583 153.719 141.809 160.958 28 23 4798 59706.59644 33752.90783 34143.44236 24953.89582 31516.342 21036.76289 12801.89092 11496.862 17862.831 8544.438438 9933.650571 19068.3263 25057.72145 24244.7218 12669.4605 16884.73147 18146.52 17129.246 12060.57173 14753.96542 5773.014947 2701.072727 38575.7496 18054.63378 23541.65465 24151.82561 [M+K]+ 258.091 101 1 59 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 10 Wyerone;Luvangetin;Peucedanin;Davidigenin;Yangonin;Lunularic;Hibiscoquinone;2,2-Bis(4-hydroxyphenyl)-propanoic;2-Naphtylmethylsuccinic;Catalpalactone C08465;C09273;C09283;C09618;C09980;C10268;C10352;C13633;C14115;C16929
M297T226 2.400601192 0.00598773 0.004329004 0.049268779 0.037313859 0.972222222 0.833333333 1 1.589552183 Vv:V_S 0.286600094 0.223016151 up 5632 M297T226 297.1439812 297.1328027 297.1450306 225.7725 204.386 250.941 28 22 2734 21265.37844 6457.997143 9834.054 16473.86167 7025.158636 9130.048444 7880.7576 5131.928118 9023.236174 7466.3325 8567.885909 8054.18 13725.61508 8567.20356 4452.223347 3693.513062 7724.377778 5800.012069 2022.81307 6659.305263 8645.381182 9250.165556 7455.373926 16948 16115.90911 7506.956522 11 2 29 TRUE FALSE 0 0 1 0 - - - - - - 1 3-geranyl-4-hydroxybenzoate CPD-9318 6 Methdilazine;Podocarpic;Carbestrol;Geranyl-hydroxybenzoate;Dibutyl;Diisobutyl C07175;C09171;C14660;C18131;C14253;C14260
M298T160_2 0.350488452 0.00261978 0.002164502 0.031080479 0.026073824 1 1 1 1.198396762 Vv:V_S 0.251292477 0.082676856 down 5675 M298T160_2 298.2736756 298.2716802 298.2749622 159.507 124.001 180.44 43 26 58487 57968.598 77473.74379 50490.91322 83765.17133 62875.00942 54362.42 106439.0379 87776.40995 77082.88683 87632.83737 72204.37168 69407.74688 57255.66 41112.55976 137576.2023 98112.71983 76521.22667 181145.7716 196659.3374 113463.4628 10290.388 3268.46875 25109.29688 7316.242909 22691.91188 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
M298T29 0.127422733 0.00140537 0.004329004 0.022443358 0.037313859 0.972222222 0.833333333 1 2.467781341 Vv:V_S 0.547125315 5.84E-07 down 5673 M298T29 298.2520952 298.2509461 298.2569342 29.3515 28.261 32.166 16 16 9161 7346.742077 1913.7066 5561.490526 9375.497847 1320.96 2175.355 1700.349 5979.764546 3924.229127 2313.054545 5465.842038 5366.542757 1321.547 1832.372846 4783.2645 2757.909375 20602.91212 2883.297778 2869.118333 1434.489231 3031.344778 3845.614125 4845.706667 12680.76701 12634.86788 4421.3626 [M+H-H20]+ 315.262 1 2 104 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M298T308 0.31804858 0.004160634 0.004329004 0.040260555 0.037313859 0.972222222 0.833333333 1 1.730867574 Vv:V_S 0.56031942 3.18E-08 down 5660 M298T308 298.106489 298.1026017 298.1146848 307.753 294.739 320.67 21 20 21641 4391.3365 7094.1221 9063.955714 16704.28 16952.41493 8715.22125 15398.75943 16495.968 17861.0658 32536.61467 35905.80451 11189.55575 16217.068 4730.073 14340.53558 17540.66881 12591.7825 16896.76624 45415.63602 12311.46667 23935.21883 20079.43586 5646.76 35162.99147 3240.09 2369.3516 35 2 32 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Longifolonine;Dubinidine C09569;C10662
M299T161 0.372034179 0.003883548 0.008658009 0.038597622 0.055991313 0.944444444 0.75 1 1.196900978 Vv:V_S 0.220056342 0.051764614 down 5709 M299T161 299.2766521 299.2745015 299.2786491 160.864 143.676 166.694 26 23 16746 13994.57933 17929.02222 5729.3775 18518.016 15503.63653 13871.91627 20385.74782 21240.2 18673.355 19559.92889 20631.32691 15247.03882 12785.17744 10574.27077 33217.04345 22568.15863 15671.04 44109.11871 32197.74075 26145.992 1315.7165 1349.894165 5111.418462 1127.931271 4412.811429 3009.918715 [451][M+1]+ 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M299T300 5.062199633 0.000293041 0.002164502 0.009883439 0.026073824 1 1 1 2.098271261 Vv:V_S 0.270702728 0.017968579 up 5693 M299T300 299.0886316 299.0865946 299.0951125 300.239 295.272 324.115 21 20 55887 166603.7281 84958.90435 244562.653 61430.47 91906.20783 96310.57952 71395.1477 58845.70313 46391.79696 46698.42786 39808.89025 43961.00887 45432.35048 24322.51453 28123.07709 26681.48491 35833.72174 26064.3012 25942.0713 26929.6953 22862.33976 10569.88032 11219.082 24746.5266 18012.1776 11964.39125 [443][M+2]+ 17 2 182 TRUE TRUE 0 0 1 0 - - - - - - 4 7-hydroxy-4'5'-dimethoxyisoflavone;apigenin-7,4'-dimethyl ether;afrormosin;hemigossypolone CPD-9530;CPD-15631;CPD-7026;CPD-9749 13 Apigenin;Afrormosin;Sayanedine;Coumafuryl;R1128A;Triphenylsilanol;Lactucin;Vernolepin;Vernomenin;Dihydromethysticin;Hamaudol;Visamminol;Pentalenolactone C10019;C10199;C10527;C18599;C18840;C14549;C09489;C09582;C09584;C09926;C17483;C17838;C20407
M299T47 0.413235469 0.002556075 0.004329004 0.030665072 0.037313859 0.972222222 0.888888889 1 1.299520617 Vv:V_S 0.203387057 0.096307694 down 5708 M299T47 299.2767547 299.2699583 299.2789205 46.964 34.026 67.599 35 25 11976 14670.1256 13794.032 6976.390958 15752.15475 29458.65313 14273.728 12175.48174 18227.09382 14855.82144 18068.78147 18030.312 23389.16421 21158.907 15717.59158 34639.10908 21056.2 46458.46705 51151.86 33270.84215 36399.99625 5920.299042 3282.616333 4708.785 9063.104615 4200.982125 6671.449941 [450][M+1]+ 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M301T248 0.058771191 0.001940483 0.008658009 0.026184767 0.055991313 0.944444444 0.75 1 2.843108265 Vv:V_S 0.20966628 1.91E-08 down 5773 M301T248 301.1390389 301.1368925 301.1429649 247.9735 231.745 262.711 16 14 129121 85685.35511 7874.594428 28600.00466 8771.026427 17344.02683 12848.85604 9422.094316 13564.15263 10536.16418 8633.731364 10910.8344 15596.62876 9498.74372 11544.81814 248803.7929 185973.4387 228804.1891 192910.1219 12767.26397 973297.2911 51012.05071 24043.38087 10881.123 8622.397826 19187.02368 17197.34444 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
M301T261 2.027317989 0.004724473 0.002164502 0.043326069 0.026073824 1 1 1 1.145944436 Vv:V_S 0.338552604 0.100926474 up 5751 M301T261 301.0133783 301.0054582 301.0169855 261.154 253.535 262.582 18 18 4462 26845.0605 19066.95748 17415.98449 17989.17909 26893.41055 25335.72587 18501.62236 18313.30773 18891.7849 9021.5458 9395.235714 18277.56806 23052.192 9836.4435 31287.09758 11298.58 19305.94992 13349.61856 23323.353 29764.89309 5188.49 6640.3344 8320.199512 8552.519167 7130.45125 6604.785429 [M+Na]+ 278.023 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M301T319_2 0.024798464 0.004763953 0.025974026 0.043519656 0.107338005 0.888888889 0.666666667 1 3.037609437 Vv:V_S 0.256435546 2.71E-08 down 5758 M301T319_2 301.0700643 301.062714 301.0716328 319.465 307.096 323.404 25 24 1075736 47451.95011 23422.53831 79907.66 15589.14624 35027.52 16576.63778 213597.5627 300824.1098 400422.705 282212.9211 304798.4456 471878.0213 341286.0035 413660.0827 1049175.587 775257.3243 1050463.347 688460.5694 16604.415 4135651.005 38598.21298 43170.93205 35040.82857 35929.94675 14779.04894 16270.48669 [M+K]+ 262.113 25 10 1323 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Oil C19287
M301T354 0.30469159 0.001017006 0.002164502 0.018678826 0.026073824 1 1 1 1.668743135 Vv:V_S 0.212842363 5.08E-09 down 5752 M301T354 301.011356 301.0097473 301.0126369 353.952 351.093 355.084 13 13 5810 3870.37253 4974.993158 5382.938 4554.352 5002.088932 5190.193533 4832.973625 5685.442 6872.423089 7719.662222 7926.40995 4777.818182 7835.308513 5781.269231 12386.16889 10595.05667 9229.699889 21612.6336 20898.53842 7676.589384 4113.390827 3492.177307 2871.816238 3377.93613 3512.492075 3739.874973 [M+Na]+ 278.015 49 1 134 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Treosulfan C19557
M301T435_1 0.231244182 0.001966588 0.004329004 0.026303959 0.037313859 0.972222222 0.833333333 1 1.96115686 Vv:V_S 0.218911462 0.105480065 down 5762 M301T435_1 301.0700601 301.069073 301.0706872 434.729 432.408 435.782 13 13 58931 42479.53033 16738.8478 15110.76535 28812.05899 31204.38587 47764.3886 70164.08603 48404.82075 61117.9753 66862.02158 70857.12552 94091.21689 93607.41478 71997.6832 135918.6442 110837.9855 129128.5367 109359.4307 35188.10223 337128.1963 29759.85447 24924.09824 33318.16507 44021.43402 18745.33756 27232.1181 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
M302T147 0.25180508 0.001094651 0.002164502 0.019353105 0.026073824 1 1 1 1.984905919 Vv:V_S 0.407851652 0.140660599 down 5819 M302T147 302.3047899 302.3031548 302.3070072 146.678 131.383 165.553 27 25 14534 9971.870429 7659.099048 4118.75759 6091.704429 3775.5965 5185.168437 12672.2015 7474.2048 8715.914 7524.134667 7891.45525 5269.672222 3462.846545 3640.208 17803.216 8788.94 13876.89333 35807.33056 9505.641538 10933.03043 5974.4825 3973.79125 6677.617692 4153.365263 7054.34819 5562.32625 [M+H]+ 301.3 21 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sphinganine C00836
M302T263 8.144770846 0.000434731 0.002164502 0.01215442 0.026073824 1 1 1 1.926183134 Vv:V_S 1.014020277 1.01E-07 up 5785 M302T263 301.5837163 301.5829475 301.5845797 263.325 261.775 264.139 15 15 19267 48301.7056 24874.21143 10049.48263 31378.325 81127.74633 74326.5138 86925.01719 57563.5385 12514.27624 5337.540219 3208.543785 28320.2847 42745.43589 1800.581008 42059.11952 45451.584 23655.77143 65967.93955 98992.68514 10411.82588 3294.366826 220.9860681 97.67887115 1260.414908 381.4246216 473.2288647 19 2 191 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M302T264 0.095824321 0.003827569 0.008658009 0.038294792 0.055991313 0.944444444 0.777777778 1 2.444549071 Vv:V_S 0.271670747 0.249048575 down 5797 M302T264 302.0738985 302.0614574 302.0744288 263.861 262.035 264.584 17 17 258026 22466.78 5961.1925 20443.78 37600.98702 69993.48437 4789.224444 89661.53333 135855.4658 166407.7525 76503.73965 109329.42 146997.5132 163291.7867 108792.31 287408.3422 163743.8065 169608.5768 150996.04 27537.23452 1002654.063 23418.80317 18126.40148 27411.40082 17015.2653 10319.41771 10168.41229 [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
M302T300 5.106824272 0.000511004 0.002164502 0.012948016 0.026073824 1 1 1 2.068433464 Vv:V_S 0.484836812 0.113992955 up 5791 M302T300 302.01016 302.0067564 302.0137476 299.651 297.586 319.957 17 16 10333 26071.0464 17020.92 20897.67136 11275.57957 37711.54833 11989.56 10265.255 6912.239333 2777.945889 3269.897143 2609.851429 6405.717773 7060.138624 3814.137468 3461.234429 7454.429626 3847.370182 11293.14375 3947.560667 18170.01104 4786.169133 2249.061401 818.6343806 2909.35111 3201.023682 3996.829151 202 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 3-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate C20939
M302T32 0.363094185 0.002742012 0.002164502 0.031574763 0.026073824 1 1 1 1.485175915 Vv:V_S 0.354923404 0.182026349 down 5800 M302T32 302.0768151 302.0692461 302.0788484 32.359 29.913 45.803 19 18 11760 883.1529 1532.631783 1592.73 2288.855984 958.08 2106.371468 4298.93525 3599.047059 4804.622933 2845.652727 5206.387889 3399.459643 4282.578333 7762.894333 5437.309361 2610.978074 2306.412708 3313.0722 2476.328108 8132.693333 17046.693 10452.37156 17459.35333 28328.0439 15456.256 12930.57188 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 peonidin CPD-10500 3 1-Guanidino-1-deoxy-scyllo-inositol;Tolmetin;Graveoline C01294;C02328;C10689
M302T42 0.302137107 0.000115223 0.002164502 0.006544322 0.026073824 1 1 1 2.08677071 Vv:V_S 0.136149403 1.07E-08 down 5818 M302T42 302.3046495 302.3019617 302.3061216 41.611 39.008 60.052 30 26 10892 7576.74 4852.752 2598.713516 6546.564 5110.917333 5500.098947 11422.82892 10042.167 9733.185 11145.975 10723.31352 11252.15 13903.15714 13149.30642 24783.36261 23908.604 22453.215 20414.40529 14128.08 17746.28 10840.39136 17095.169 35546.60698 29218.02431 8431.605 11565.06353 [M+2Na-H]+ 257.332 [M+H]+ 301.297 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sphinganine C00836
M303T105 5.266955041 0.00150249 0.002164502 0.02315174 0.026073824 1 1 1 2.160679194 Vv:V_S 0.188854543 5.43E-09 up 5847 M303T105 303.1045425 303.1036557 303.105282 104.8835 97.489 113.881 22 21 68408 802686.4716 304605.435 547970.7312 296497.325 301966.6123 292476.3821 209649.6528 174152.441 158645.9775 146706.5578 142425.1818 116544.781 114100.9383 146120.9458 16973.0928 51198.48718 115558.4501 64769.47343 19262.3695 122938.5186 72299.24596 65758.80336 16694.35255 8581.822492 64725.77243 59008.67123 [463][M]+ [M+K]+ 264.14 147 18 65 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide C14853
M303T324 2.503426225 0.005029879 0.002164502 0.044547933 0.026073824 1 1 1 1.465909851 Vv:V_S 0.419710338 0.234319122 up 5827 M303T324 302.9172352 302.9123966 302.9198739 324.3105 322.462 327.225 16 16 2525 7679.160231 4180.38 7105.659133 4952.955 5191.018667 3879.379 5307.604556 2222.96763 2705.093333 3188.01 1738.232 1504.0682 2437.961 3748.665375 3126.435425 2714.582 1031.191521 2877.037006 750.022 2673.39625 4356.303291 1104.679416 2117.31642 0 2438.117249 2771.088542 149 2 42 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M303T385 0.131882918 5.10E-05 0.002164502 0.004740242 0.026073824 1 1 1 2.681161412 Vv:V_S 0.341472817 9.70E-08 down 5845 M303T385 303.092907 303.0878465 303.0952272 384.78 382.774 388.876 13 13 8885 21977.63361 24452.25014 19583.93061 25139.58873 28438.88211 29872.85251 17362.32 17381.07805 17058.57668 8452.084118 16678.78749 17561.50669 4715.986846 15133.65319 25090.71619 27745.83698 26718.1605 24346.57211 34878.82421 19584.00889 17175.86898 19407.52321 12659.14027 11328.91274 22427.54782 18415.10401 [M+H]+ 302.089 57 12 36 TRUE TRUE 0 0 1 0 - - - - - - 1 p-nitrophenyl-β-D-glucopyranoside CPD-13211 0 - -
M303T87 3.877537073 0.000157569 0.002164502 0.007410143 0.026073824 1 1 1 1.800780782 Vv:V_S 0.131384184 0.035210393 up 5848 M303T87 303.1045362 303.1039989 303.1113625 87.483 80.272 92.741 13 13 15826 148508.8275 35177.32689 57061.53174 71894.074 73371.24595 62395.2186 67938.58057 57986.10445 45544.08994 45525.61237 48892.77333 47433.11857 50209.27432 47848.84773 28146.25062 20024.76715 19016.64281 12694.965 8196.705687 22651.08489 59282.64886 2494.8027 13842.06139 17301.45639 33495.88712 29777.25609 88 13 424 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide C14853
M304T106 4.455699185 0.000117952 0.002164502 0.006572327 0.026073824 1 1 1 1.865664451 Vv:V_S 0.174718905 0.01925078 up 5880 M304T106 304.1080979 304.1073246 304.1178841 106.263 91.321 134.004 22 20 9202 108342.6175 41043.0675 73800.274 60334.09012 38044.75304 34199.3344 26738.768 22164.07674 19992.90345 18464.25332 17550.5484 14753.26362 17061.1628 17347.89162 14294.4223 18667.74438 13196.98891 9724.038333 4787.761959 15334.30337 5160.254 37936.31426 15859.76172 21516.16682 1088.7868 21771.00489 [463][M+1]+ 147 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Flumazenil;2,3,3-Triphenylacrylonitrile C07825;C14599
M305T316 0.32516167 0.001455967 0.002164502 0.022923581 0.026073824 1 1 1 1.735915557 Vv:V_S 0.490349956 0.046420549 down 5910 M305T316 305.080754 305.0679731 305.0822019 315.788 296.936 323.065 25 21 18132 29815.025 43347.11469 16651.91415 51431.31067 53079.86 42533.10971 8233.372308 28979.49171 59723.23472 41205.7519 49951.92226 30729.916 26157.41882 61846.15565 67843.75 95536.584 37565.87162 38704.28571 43013.65819 71459.47716 22457.9625 88564.52049 20349.95538 97050.50073 95020.5651 19702.26462 [M+H-H20]+ 322.09 36 2 134 TRUE TRUE 0 0 1 0 - - - - - - 1 2-O-(4-deoxy-β-L-threo-hex-4-enopyranuronosyl)-α-L-rhamnopyranose CPD-13121 1 Dinitramine C18785
M306T276 0.106306705 0.001785736 0.008658009 0.025215155 0.055991313 0.944444444 0.75 1 2.768000096 Vv:V_S 0.814242271 0.210824076 down 5941 M306T276 306.0499964 306.0445149 306.0570036 276.365 273.623 280.238 15 14 17087 27637.05071 5283.728571 14577.03956 7899.178235 9015.222857 9274.162564 8972.102857 7280.27175 25662.34207 51880.79165 41746.88313 5739.064 5980.964182 38986.16376 9375.022222 23334.8566 79191.13014 8409.951667 17389.94053 65020.4614 24500.4774 35920.78904 9104.856471 53018.52836 7808.972677 14634.63381 [467][M+2]2+ 45 1 148 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M306T306 3.20253087 0.002778907 0.008658009 0.031750836 0.055991313 0.944444444 0.777777778 1 1.797814409 Vv:V_S 0.506409998 0.245299365 up 5948 M306T306 306.1048309 306.1030943 306.1160807 305.9045 302.751 318.151 20 20 10936 32838.60988 34166.48556 55711.69545 17799.99171 33841.60287 21870.34419 9491.394231 6536.475 14760.0492 12768.9735 14696.71875 12529.34736 20391.7244 30470.99583 6175 25837.78356 18617.13997 10356.11841 7031.203571 8811.676538 19894.51666 13661.15601 7237.660952 14817.98909 8842.461463 20773.87199 [472][M]2+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M307T142 10.63945619 6.90E-06 0.002164502 0.002705119 0.026073824 1 1 1 2.352876965 Vv:V_S 0.803351613 0.155910473 up 5983 M307T142 307.0698446 307.0652318 307.0704853 141.5225 133.813 159.916 28 23 58603 776302.1201 387978.2958 380360.2271 232983.3531 824863.5068 426864.3766 1005936.16 760490.2384 286519.6571 117116.7859 144943.7196 445132.5461 426627.4288 55242.51277 127651.9954 73665.97049 110215.7308 203448.9193 44209.2355 193075.6405 5132.290083 16578.85224 3557.019158 9314.223625 14704.93899 16231.26462 [476][M]+ [M+K]+ 268.103 140 19 135 TRUE FALSE 0 0 1 0 - - - - - - 1 3'-azido-3'-deoxythymidine CPD-15110 2 Isoprothiolane;Musk C11112;C19461
M307T306 3.792138472 0.000449543 0.002164502 0.01231998 0.026073824 1 1 1 1.673165295 Vv:V_S 0.663351607 0.296031431 up 5972 M307T306 306.6064013 306.6001779 306.6103907 305.749 302.783 320.249 14 14 4784 11770.30765 11647.99929 21681.73579 6657.187158 8776.404545 7359.36825 4300.799143 3325.888515 2297.579625 1342.832 3837.4001 3976.975333 5114.462429 10576.92531 2696.454967 4887.238525 1982.648778 4731.091834 4129.680197 5089.043322 4586.043091 2222.7757 1742.144982 2227.371695 2902.821732 3765.507237 [472][M+1]2+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M307T317 0.034137044 0.000797222 0.002164502 0.0164127 0.026073824 1 1 1 3.105798347 Vv:V_S 0.489568578 2.91E-08 down 5980 M307T317 307.0329844 307.0267951 307.0373202 317.004 304.537 325.452 23 21 4697 20389.347 7795.896 18053.20133 12294.29025 9704.9625 14428.52706 15559.97467 16609.27 10896.78084 6930.622286 15033.27166 12873.36496 559.17 8271.6475 8919.432 6758.024062 8038.206263 23096.93151 15859.99645 14715.48014 18712.11723 9725.562609 4686.582238 12705.51263 2268.754286 8299.106228 [M+K]+ 268.073 25 2 978 TRUE TRUE 0 0 1 0 - - - - - - 3 isoformononetin;formononetin;8-hydroxy-7-methoxy-flavone CPD-3343;FORMONONETIN;CPD-15484 6 Formononetin;Dalbergin;Tectochrysin;Isoformononetin;1-[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-yl]ethanone;6-Hydroxy-2'-methoxyflavone C00858;C10414;C11621;C12125;C15110;C15203
M307T91 7.658512652 0.001067888 0.002164502 0.019100254 0.026073824 1 1 1 1.532299654 Vv:V_S 1.125274358 9.80E-08 up 5973 M307T91 306.6243556 306.6216052 306.6258943 91.2115 77.937 99.014 20 17 5005 57246.692 6443.654 8243.156632 13450.56554 10826.715 8163.656857 7315.0336 608.0033333 1365.820077 2394.927692 1997.928857 1586.785882 7353.8784 16525.46947 17234.24639 2521.657491 1950.512446 2727.1998 2149.083619 8191.8 0 93.05005998 111.5523995 126.8217561 144.7797499 61.14132778 [473][M+1]2+ 88 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M308T143 3.454402142 0.002185881 0.008658009 0.027753141 0.055991313 0.944444444 0.777777778 1 1.694670181 Vv:V_S 0.727681736 1.76E-07 up 6024 M308T143 308.0732657 308.0626388 308.0737984 142.901 134.05 166.221 22 20 8202 99141.53939 26943.52905 17401.23 25869.60844 110450.0213 89145.49706 118874.3273 100739.1972 37864.96779 21849.86643 20192.30429 61385.436 37072.61345 16677.93691 18653.68484 13442.80559 15544.32569 49011.86111 13105.125 28271.57733 12148.96526 8235.735285 10198.6127 1408.451429 9370.791921 12855.17962 [476][M+1]+ 140 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 D-glycero-β-D-manno-heptose 1-phosphate D-BETA-D-HEPTOSE-1-P 10 Buchananine;Fenothiocarb;Sedoheptulose;Sedoheptulose;D-glycero-beta-D-manno-Heptose;D-glycero-beta-D-manno-Heptose;D-glycero-alpha-D-manno-Heptose;D-glycero-alpha-D-manno-Heptose;D-glycero-D-manno-Heptose;alpha-D-Sedoheptulopyranose C10134;C11085;C05382;C06222;C07836;C07838;C19878;C19880;C19882;C20956
M308T184 8.034913537 8.61E-07 0.002164502 0.001659917 0.026073824 1 1 1 2.907716948 Vv:V_S 0.131800528 0.028829143 up 6031 M308T184 308.1333238 308.1300408 308.1344957 183.89 172.833 185.707 15 14 4834 29795.7945 20670.5014 30291.512 13204.97455 13141.75944 23162.79333 10977.76769 9765.893478 8491.3302 11188.86785 9513.706048 7089.40079 9226.006115 9266.378318 3968.902817 2997.397876 1795.251563 2503.078337 1842.862554 3479.72469 6439.744504 5448.452672 9654.925786 6790.731812 9391.587449 9551.844341 167 3 36 TRUE FALSE 0 0 1 0 - - - - - - 1 furaneol glucopyranoside CPD-10216 0 - -
M309T165 0.173013814 0.002373407 0.002164502 0.029152352 0.026073824 1 1 1 2.472903951 Vv:V_S 0.163823828 1.36E-08 down 6053 M309T165 309.0604709 309.0510798 309.062524 165.4435 159.458 173.034 18 18 7177 3200.140933 7591.432741 1072.8604 2224.44 8373.538916 9331.153625 18147.04685 14744.88845 13790.62092 19039.21851 20105.95018 19519.8256 17841.592 12713.03188 47073.33537 27385.45951 12017.6261 30867.46924 8460.706167 46502.00846 26180.7117 26079.22821 10267.98133 21511.74793 29656.73193 23691.57719 27 5 145 TRUE TRUE 1 score{0.8226}adduct{(M+K)+}name{Tolbutamide}labid{n01194} 0 1 1 Tolbutamide HMDB15256 Benzenoids C07148 64-77-7 5505 0 - - 2 Nimustine;6-Hydroxyl-1,6-dihydropurine C11276;C04583
M309T277 2.79689335 0.000135969 0.002164502 0.007140131 0.026073824 1 1 1 1.304269098 Vv:V_S 0.764771413 0.1827773 up 6049 M309T277 309.048572 309.0379443 309.0496177 277.001 261.805 291.105 26 22 16746 73508.76791 23082.3378 38964.0665 49092.267 55871.39375 56138.22261 74363.8379 45401.67243 13254.20429 15627.984 7872.64 21285.34605 26802.93426 17899.56 40622.19222 29130.69835 32712.2174 54122.90735 26355.63277 67912.52618 15575.86975 9531.540667 4921.225023 9443.220462 7291.026273 7399.14 [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
M309T323 3.110089288 0.000592356 0.002164502 0.014241987 0.026073824 1 1 1 1.69829973 Vv:V_S 0.205099597 6.97E-08 up 6047 M309T323 309.0243318 309.023368 309.0347576 323.092 300.763 329.472 27 23 14415 12661.87765 11733.17571 6779.549917 20241.5088 19192.79273 13180.61667 15939.87719 17270.8304 13659.66965 11321.56286 9020.718385 10536.25563 14354.10706 11212.61774 9739.650222 10209.64 6460.55 3897.786667 4422.091395 7495.9336 19507.17708 8855.735455 44374.55419 15164.78501 2962.91 54723.41475 [M+Na]+ 286.031 93 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M309T328_2 2.021087372 0.001693669 0.008658009 0.024542296 0.055991313 0.944444444 0.777777778 1 1.081009529 Vv:V_S 0.048862492 3.91E-09 up 6044 M309T328_2 308.9533224 308.9520255 308.9542797 328.042 325.002 332.773 25 25 17818 17439.55218 11907.61333 13091.4025 16556.4679 8427.696167 18402.66 29866.02261 31967.38128 31050.22 31942.38833 30089.7715 28258.09895 32748.76316 29534.24824 10570.99 5525.3412 9593.203412 7906.078 4329.621625 6663.914286 58527.57105 71876.31356 54337.07053 25734.95879 67943.304 59933.83568 [481][M]+ [M+H]+ 307.948 189 9 58 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M310T141 9.035045525 0.000560876 0.002164502 0.013795429 0.026073824 1 1 1 2.446772376 Vv:V_S 0.875057273 0.224792439 up 6079 M310T141 310.0443066 310.0425937 310.0450832 140.601 133.203 154.052 22 20 7975 67878.28473 52140.34286 13476.33 38174.88312 106025.58 85969.6096 60657.74822 45640.31267 11093.42917 6165.599 8538.2271 25127.45328 22339.43486 3761.715556 3697.857059 5170.623289 6996.025263 37260.8544 23304.6755 12277.27561 1982.775934 778.3918126 1060.34123 2902.925868 377.1682097 2045.201127 [M+Na]+ 287.062 140 6 201 TRUE FALSE 0 0 1 0 - - - - - - 1 N1-(5-phospho-β-D-ribosyl)glycinamide 5-PHOSPHO-RIBOSYL-GLYCINEAMIDE 0 - -
M310T34_1 0.166022961 0.002166251 0.004329004 0.027592575 0.037313859 0.972222222 0.859722222 1 2.001528178 Vv:V_S 0.661453329 0.207969745 down 6100 M310T34_1 310.2337639 310.2282347 310.2377972 34.296 31.034 42.338 14 13 3256 1665.5625 4043.6486 5251.309262 5263.022144 2709.485625 1974.348235 1525.293 1571.8435 5532.17397 6975.617887 6882.038347 4862.867048 1389.078167 1727.9592 6049.317714 6963.821842 4540.147586 4598.458554 6056.888549 1819.0125 8583.289792 12677.10024 13234.10303 8886.065775 4635.484286 11051.56417 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M311T145 3.646717587 0.005941286 0.008658009 0.049053159 0.055991313 0.944444444 0.777777778 1 2.080816753 Vv:V_S 0.429292824 1.21E-08 up 6119 M311T145 311.0665372 311.0606009 311.0741671 145.0365 131.62 160.958 24 23 5470 18191.272 8587.278 18214.54556 15332.01117 22259.30894 10672.29 25198.18718 12636.20333 9569.796846 8844.216 8150.956385 11958.19224 10346.37493 10205.5033 4815.341714 5556.654771 1307.49 13262.58566 1268.776154 3212.445714 2796.09575 3881.2025 42953.18891 55294.23076 12388.2024 6842.0625 [M+CH3COO+2H]+ 250.042 22 1 47 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Diflunisal C01691
M311T263_1 3.831370085 0.004988994 0.008658009 0.044356437 0.055991313 0.944444444 0.777777778 1 1.463519014 Vv:V_S 1.017194696 0.143082846 up 6106 M311T263_1 310.5889101 310.5882202 310.5894497 263.182 261.572 263.906 14 14 39171 66115.46715 30018.08398 12320.02213 40656.83333 108926.7024 104162.0029 142049.9678 86140.98991 18348.79067 10864.80811 7813.232599 52630.32857 52730.97076 2345.732711 72481.72925 43363.1461 34486.285 89700.20714 153315.1292 22968.86544 8471.119238 1040.442852 1062.191421 767.7164959 318.8210304 434.4333984 [490][M]2+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M311T513 3.971084796 7.31E-05 0.002164502 0.005448961 0.026073824 1 1 1 1.533431778 Vv:V_S 0.485128092 4.61E-08 up 6115 M311T513 311.0423477 311.0402373 311.0443244 513.173 509.678 524.618 22 20 5810 42815.1375 19435.9355 16406.74444 35596.042 41475.37773 62944.54833 40735.594 17279.85783 20689.70492 20420.21303 13394.26 21541.52255 30857.996 5647.0335 19296.62495 23112.80448 37430.80552 21784.74078 17963.14059 20345.19375 2548.399145 1962.598146 2330.423972 1377.289376 2061.33943 1662.354248 [M+K]+ 272.079 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 1,2-Bis(4-nitrophenyl)ethane;(1R,10aS)-1,4,10,10a-Tetrahydrophenazine-1,6-dicarboxylate C14589;C21409
M312T101 0.084035181 2.94E-05 0.002164502 0.003837189 0.026073824 1 1 1 3.019595468 Vv:V_S 0.731106768 6.05E-08 down 6168 M312T101 312.2272129 312.2222342 312.2283849 101.0215 88.541 116.734 18 18 3928 1292.021438 6589.87385 8491.10836 4417.92 2286.028 4787.7752 5589.709105 5907.60135 4359.521212 5488.192364 16365.04876 18032.74322 3390.2493 4525.746667 4586.616522 4031.8228 18976.37268 4785.64212 4417.005185 5586.335739 5621.282975 4776.309401 7256.611618 4185.140686 4313.106087 4570.561013 [M+Na]+ 289.239 88 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 17a-Aza-D-homoandrost-5-en-3beta-ol C14958
M312T261 0.44245739 0.000267785 0.002164502 0.009448646 0.026073824 1 1 1 1.468770802 Vv:V_S 0.322134213 3.03E-08 down 6151 M312T261 312.0866046 312.084207 312.0925725 260.583 258.837 263.155 16 16 2633 7961.82432 5853.702232 6518.207413 6415.948526 8153.231188 9649.707107 13686.82178 12935.92604 7025.066526 5936.266667 8198.527625 9735.977704 5738.58975 7694.634088 9249.6147 11403.37145 7915.378472 5649.15 7641.336821 8469.253166 11968.9524 16055.98385 14592.79706 11649.03704 2843.07075 10393.36827 [M+Na]+ 289.091 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M312T69 3.212825599 0.000658822 0.004329004 0.015011192 0.037313859 0.972222222 0.833333333 1 1.538584923 Vv:V_S 0.280027604 0.281072957 up 6160 M312T69 312.1648089 312.164027 312.1656852 68.949 63.233 74.898 20 20 22129 155422.9085 127555.5782 176691.7056 73066.6856 125945.6655 105723.44 68732.97019 83273.65 42108.52148 65744.55688 65625.40056 40774.04926 91854.85714 51371.75647 19646.399 23358.00042 48810.49404 31344.6225 22565.52852 75810.49976 10404.89863 11079.40335 14553.40658 9212.60268 9231.58485 10963.83943 [M+NH4]+ 294.129 48 16 196 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T158 0.30917738 0.002007296 0.002164502 0.026666414 0.026073824 1 1 1 1.55011647 Vv:V_S 0.138053385 0.033073541 down 6241 M314T158 314.2685615 314.2674702 314.2695081 158.3 144.289 162.672 22 20 6739 4039.724132 8756.344421 5954.529432 15088.089 16045.41458 13297.3064 16575.55528 14677.842 15776.82224 14939.19893 14045.4 11084.25773 11071.65742 12885.265 26735.67805 19925.53727 19944.1853 44616.84787 30500.16955 18952.08029 2202.47183 4438.704529 1783.738 2010.125427 4687.552788 5233.75143 [M+Na]+ 291.285 125 1 119 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T305_2 5.444215427 0.000500883 0.002164502 0.012810672 0.026073824 1 1 1 2.408525806 Vv:V_S 0.380107733 0.103031674 up 6226 M314T305_2 314.0940466 314.0928039 314.1036886 305.2195 296.724 325.464 26 21 40136 131600.2891 149317.1892 205778.3494 38709.50526 104939.8784 71151.09038 80572.8885 80855.14908 44283.96925 48343.16247 46435.3284 51501.45 46200.363 17228.9023 15483.17672 15009.31944 32656.95106 20378.53263 25268.51906 27749.79683 31998.5955 78833.84613 56547.68875 39844.07592 46357.54456 41274.87531 [498][M]2+ 50 25 265 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T333 6.692259924 0.000628956 0.004329004 0.014774526 0.037313859 0.972222222 0.888888889 1 2.299600385 Vv:V_S 0.214460239 0.190152135 up 6211 M314T333 313.8892812 313.8873894 313.890365 332.948 330.224 334.398 13 13 2271 1187.84 7493.98 6118.3059 6767.527091 4689.52 3818.3916 3083.279063 2019.492 2534.195455 1972.5338 1656.083714 2166.62 2341.412889 1530.454834 676.6877848 607.0490451 796.4379272 302.6751709 439.1155599 1199.135454 660.8348253 309.9470215 1088.348735 502.1753438 261.5830444 1007.028699 [M+K]+ 274.928 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M314T91 4.469588482 0.002122015 0.004329004 0.027266147 0.037313859 0.972222222 0.833333333 1 1.988682903 Vv:V_S 1.049908913 0.104997903 up 6229 M314T91 314.1120192 314.1103329 314.1148026 91.3125 75.301 109.736 30 23 24944 410691.0873 71946.94862 121783.2744 80114.21878 205509.1768 49456.19952 361979.2851 91428.6525 63524.55185 56768.69289 42861.64286 82052.19141 65560.56904 34004.48385 20621.41 38760.13208 43805.0266 50286.63993 36605.30517 91625.63939 10289.35263 105562.9694 34611.68088 63580.40139 75622.4533 59238.86502 [499][M]2+ 88 2 241 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M315T44 0.183787226 4.96E-05 0.002164502 0.004740242 0.026073824 1 1 1 2.538778898 Vv:V_S 0.219379779 1.78E-08 down 6283 M315T44 315.2730947 315.2678179 315.2801102 43.9275 30.174 55.458 22 19 2114 1702.719231 3322.878 2213.296571 2946.775857 5630.040244 1965.5 3697.479444 5765.910407 4715.303667 3883.372133 4488.124667 3900.510872 2555.061818 3859.125763 7006.424737 3348.896978 9966.053 8466.427226 9500.929412 10844.73189 2033.50256 3188.127105 4030.6246 4007.983893 5092.03199 3069.244947 79 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M315T90 5.465917616 0.001167891 0.004329004 0.020115566 0.037313859 0.972222222 0.888888889 1 1.358728522 Vv:V_S 1.326718935 0.176454291 up 6247 M315T90 314.6138255 314.6126466 314.6144835 90.34 69.934 103.711 26 19 7043 114296.2309 22767.73741 57114.96539 9709.362882 31657.75684 27133.75231 95333.96967 17748.5441 10386.37656 12165.12156 6170.6205 15981.88109 16993.10755 2744.727801 37139.96 10304.01344 7769.869429 13974.27517 11874.73613 26988.52386 276.815785 277.3281328 108.842374 44.50706389 43.20396986 30.63384455 [499][M+1]2+ 88 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M316T162 0.324788255 0.004441705 0.002164502 0.041944684 0.026073824 1 1 1 1.383723214 Vv:V_S 0.256120442 0.06587223 down 6320 M316T162 316.2841536 316.2827262 316.2848701 161.7285 155.222 179.78 28 26 450446 300087.314 513557.6865 111986.7621 598002.7993 392710.4513 356844.3168 710314.4961 621032.4124 529367.6373 562281.6464 552940.86 466472.9313 333427.5124 300487.4987 834639.299 633459.9152 537288.96 1363995.474 1010634.69 760233.516 50844.244 13804.7 170386.1053 44311.1018 102588.4168 76336.70655 [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
M316T213 0.339924048 0.004449294 0.008658009 0.041982627 0.055991313 0.944444444 0.75 1 1.642761381 Vv:V_S 0.224464566 0.135529533 down 6315 M316T213 316.2225754 316.2201483 316.2243519 213.241 204.194 222.85 19 19 2050 1348.006367 1402.509282 2406.747391 1911.0525 872.3310242 929.3365356 3537.7615 3479.581875 3047.1868 5223.336 4474.122105 2829.57 3303.442598 4336.196667 4291.456865 4005.576048 5768.4305 1382.742353 1310.148458 2745.432111 7831.330588 5171.307067 6639.59895 5425.769375 8130.941176 11221.11326 69 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M316T232 3.79623599 0.001962195 0.004329004 0.026275089 0.037313859 0.972222222 0.833333333 1 1.971849875 Vv:V_S 0.23908289 0.237949759 up 6308 M316T232 316.1362429 316.1349583 316.1382105 232.47 227.75 236.457 21 20 11792 21304.985 58529.47925 26333.36434 21717.12617 16458.62333 46286.94025 23519.2219 11530.416 16236.78869 15868.42654 18619.65125 22425.94544 12735.93245 16960.3681 6066.5044 8093.126667 16589.9237 6980.883 2273.292 8348.9579 87135.36031 57543.32193 14039.19433 30705.51667 26086.13402 25867.16756 [M+Na]+ 293.146 106 5 30 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M316T375 2.15962169 0.001454211 0.002164502 0.022923581 0.026073824 1 1 1 1.323880865 Vv:V_S 0.140537603 0.129145237 up 6290 M316T375 315.9905135 315.9868916 315.9924895 374.5175 371.505 381.914 22 22 5468 9403.8246 4093.775385 4892.612308 6615.091304 9317.778462 6759.02184 6791.318438 7619.342538 9694.8144 7128.042857 8432.396667 7984.540769 9294.5875 6937.676889 4069.433624 2163.755077 3438.592 1713.306667 3522.821632 2754.36 17758.57379 27244.66255 8267.317354 16454.65941 13656.89773 13347.18 [502][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M316T45 0.387180172 0.002955722 0.004329004 0.033032719 0.037313859 0.972222222 0.833333333 1 1.256389756 Vv:V_S 0.269264229 0.11976739 down 6324 M316T45 316.2841136 316.2829976 316.2929992 44.7965 29.644 56.276 28 26 370714 462045.558 368095.773 187492.1044 656695.312 469295.0068 545323.264 400350.1125 619197.2842 509874.637 522223.1327 524525.4 899177.0968 706967.8233 492509.2198 978179.0605 557661.4373 1750458.234 1698427.38 1018476.811 1261190.701 155788.7343 77170.27419 131701.84 145498.6019 78532.51263 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
M317T150 15.8587758 0.000281764 0.002164502 0.009686253 0.026073824 1 1 1 3.20814333 Vv:V_S 0.338478559 2.43E-07 up 6341 M317T150 317.0650691 317.0639447 317.0657074 149.791 125.729 169.405 38 26 136983 649032.2175 822208.2403 1306130.813 137415.3623 328778.2806 679608.5489 966345.66 523038.1602 919406.0215 1061081.215 589586.4839 324148.2124 777879.8121 914145.0848 146675.734 28270.91451 109027.7768 84621.98432 10192.81545 89980.316 893334.4842 2096399.025 543515.1504 3391929.194 191939.2647 932930.8287 [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 0.32334134 0.003582469 0.002164502 0.036852028 0.026073824 1 1 1 1.419815774 Vv:V_S 0.248017356 0.061799009 down 6371 M317T160_2 317.2876543 317.2854746 317.2896269 159.507 137.234 181.081 43 26 79006 57037.616 103787.0356 24716.42105 122836.8505 82356.37821 76424.32422 147111.754 119703.0001 109872.8681 108795.4438 102109.9634 90791.49375 72087.334 61780.58667 207688.6439 134882.1508 111962.9067 267801.953 212085.3726 149166.4144 11827.732 5913.866 36544.41 7582.882 25367.64653 13267.66523 [507][M+1]+ 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M317T47 0.386258963 0.003712644 0.008658009 0.037847591 0.055991313 0.944444444 0.763194444 1 1.336575115 Vv:V_S 0.264345372 0.133473655 down 6372 M317T47 317.2875346 317.2863213 317.2884004 46.964 42.138 69.057 37 26 69598 86702.22 69071.479 39232.88 134609.8798 136633.38 104245.4988 79101.94247 128746.0923 107154.9396 103070.31 105783.3617 176729.8448 140641.7941 94339.99382 225021.4844 111596.0979 354836.824 363546.7565 216882.9467 249607.8444 34470.58737 21449.03794 32626.78571 36652.62348 28154.18088 35824.95273 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M318T40 0.120049131 0.001665776 0.004329004 0.024395828 0.037313859 0.972222222 0.859722222 1 1.960522659 Vv:V_S 0.493178943 1.85E-08 down 6392 M318T40 318.1083172 318.0974473 318.1092197 39.7315 31.654 45.21 16 13 25295 7188.626667 5229.408208 5614.023724 3944.953124 3138.632308 3798.125 16230.0105 26242.48844 23803.35468 19555.56444 31785.69185 25894.64407 6604.26172 46458.01762 7125.746541 16446.68479 5017.831345 5385.757233 4868.485582 2208.928333 56795.22947 139662.6579 151094.232 41041.93695 143689.3435 126208.2759 [M+K]+ 279.149 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Metalaxyl;Metalaxyl-M C10947;C18626
M318T444 3.261948077 0.00329638 0.002164502 0.034977926 0.026073824 1 1 1 1.603415053 Vv:V_S 0.235114114 1.45E-08 up 6398 M318T444 318.1289635 318.1284382 318.129536 444.435 441.555 450.749 13 13 13346 207977.4679 42313.41176 115934.0467 67339.43074 174720.7521 238089.5304 39581.9505 68225.39404 67802.20172 60981.15686 61600.83236 92912.88069 63093.32298 56870.65518 31834.7178 41709.21429 53343.60214 33297.62908 23715.16168 49879.31712 26760.25529 21412.80182 15084.23905 22261.482 14082.82581 15766.04661 195 4 119 TRUE FALSE 2 score{0.9995}adduct{(M+CH3COO+2H)+}name{3-methylcytidine}labid{L0239};score{0.8365}adduct{(M+CH3COO+2H)+}name{5-Methylcytidine}labid{S0230} 0 1 2 3-methylcytidine;5-Methylcytidine -;HMDB00982 -;Nucleosides, nucleotides, and analogues -;- -;2140-61-6 -;92918 0 - - 2 Tiocarbazil;Coronene C18898;C19375
M318T461 3.844051615 2.63E-05 0.002164502 0.003837189 0.026073824 1 1 1 1.803949621 Vv:V_S 0.308429606 1.25E-08 up 6397 M318T461 318.1289944 318.1276935 318.129857 460.787 453.237 472.922 16 15 21260 134187.7594 43435.88325 71479.44404 88193.67524 96417.01642 153913.3074 125956.4097 77617.74 85612.7272 97386.21663 101453.919 143130.9186 172343.3185 77235.92957 26248.09668 26271.5679 35579.57536 33203.31361 32368.11113 36096.26123 24599.2125 18547.27625 31888.87879 21693.56645 25793.163 20357.70746 54 6 203 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Tiocarbazil;Coronene C18898;C19375
M319T148 8.264832816 0.000135024 0.002164502 0.007140131 0.026073824 1 1 1 2.582043389 Vv:V_S 0.247298692 4.65E-08 up 6444 M319T148 319.1155549 319.1073089 319.1193465 148.198 134.049 172.661 23 21 8885 81094.76304 27766.33472 14959.6131 31412.92619 13646.29584 31300.43108 38898.13619 35664.645 39067.89187 24317.73071 20339.32844 40820.80235 30289.55926 43419.82167 2031.3392 13238.34545 2129.28 4262.2367 3271.7278 3551.946 78269.12676 177879.2353 105468.1784 26155.62 69854.256 104500.7513 [M+Na]+ 296.119 67 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M319T321 0.103545572 0.000479113 0.002164502 0.012601625 0.026073824 1 1 1 2.538854742 Vv:V_S 0.273110916 0.251211318 down 6432 M319T321 319.0797647 319.0718708 319.0817375 321.4 314.816 328.606 21 19 60834 7795.712 10950.30067 10030.43914 15224.52229 20331.7572 12619.29864 32204.508 38003.6822 62349.90694 42950.60172 68862.44643 63606.87912 46460.81429 58598.96333 114504.3958 89446.29935 162142.0419 86140.027 22711.71179 292646.69 8694.5964 20155.8071 12937.985 123820.9506 5588.511597 26626.72922 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 33.15933373 2.36E-06 0.002164502 0.00183902 0.026073824 1 1 1 3.693406263 Vv:V_S 0.129915884 6.57E-09 up 6451 M319T353 319.1505904 319.1495541 319.1524788 352.888 350.962 357.984 20 20 138792 201559.3325 136488.8087 199151.6173 171133.4049 186614.4335 151185.4934 73666.42895 65052.983 71247.65495 72089.88947 64858.90842 62788.46053 91708.209 73752.32 7033.893333 2940.08 10344.468 5035.7025 7170.709591 6357.1568 129244.2212 157883.1158 481133.9506 26251.404 454459.4141 396839.43 [521][M]+ [M+H]+ 318.144 49 12 390 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Graphinone C09674
M319T467 4.279507885 0.005251106 0.002164502 0.045554092 0.026073824 1 1 1 1.691322087 Vv:V_S 0.473436639 4.93E-08 up 6452 M319T467 319.1608214 319.1587673 319.161905 467.122 458.237 484.086 32 25 35567 510149.3678 82867.317 89754.91652 168871.0877 458917.2901 591179.591 80102.42448 366991.8832 407167.9864 383374.8812 389353.2953 647213.2184 333441.5537 194167.0287 45673.1424 38524.27541 87266.74923 56463.94325 50237.474 88992.76598 112279.8811 61020.67167 60906.84226 34254.51563 30914.59714 31379.58214 [M+H-H20]+ 336.165 37 19 313 TRUE FALSE 1 score{0.9226}adduct{(M+CH3CN+H)+}name{Arg-Cys}labid{n01239} 1 score{0.8112}adduct{(M+CH3CN+H)+}name{Arg-Cys}labid{n01239} 1 1 Arg-Cys - Organic acids and derivatives - - - 0 - - 0 - -
M319T47 0.377797253 0.00159619 0.008658009 0.023885302 0.055991313 0.944444444 0.777777778 1 1.780897706 Vv:V_S 0.219276623 0.077903165 down 6461 M319T47 319.3030232 319.296965 319.3084323 47.071 32.134 87.751 47 26 25364 51276.63956 44532.59211 38869.7556 64299.06869 24687.82224 66301.11415 52148.05473 73011.11973 61491.46154 77661.58123 84030.50436 102207.8784 83353.1 61090.96875 120834.4946 51540.06763 139432.7855 131988.9401 121277.1537 125836.7943 68092.25115 55019.06158 36801.94925 87017.37209 37058.2155 46942.43381 89 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T303 4.314403321 2.57E-05 0.002164502 0.003837189 0.026073824 1 1 1 1.959376993 Vv:V_S 0.749295777 0.181331947 up 6465 M320T303 319.5815736 319.5788489 319.5836319 303.217 301.898 306.551 21 21 5468 16954.42 11886.00525 11887.55118 6561.986588 10381.60194 20586.98763 20557.17023 11951.99987 7505.481 2427.668 3758.633643 5563.344621 8579.080385 2581.923148 7899.7023 3457.14775 7926.473125 7666.000469 4221.102857 7277.6505 9107.495507 1703.413727 2134.807634 4007.252722 2827.473809 1079.7433 [519][M+1]2+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T332 17.35249639 4.97E-06 0.002164502 0.002538402 0.026073824 1 1 1 3.245180779 Vv:V_S 0.724274801 6.52E-06 up 6467 M320T332 319.8777098 319.8727891 319.8823793 332.2185 328.934 340.489 14 14 1183 4111.624025 508.918 449.0112 2070.060324 1777.54 2210.28987 1327.443692 4123.553212 4085.795294 1193.053 316.31 3337.601023 5952.811934 1271.363333 1263.12 3484.118796 1158.618462 3030.038309 791.5147778 3225.351649 2633.393512 853.12 791.5273333 4560.336943 2308.566646 2531.36579 [M+K]+ 280.908 [M+H-H20]+ 336.888 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M320T467 2.727578238 0.000230134 0.002164502 0.009049102 0.026073824 1 1 1 1.367698141 Vv:V_S 0.526269465 0.214138014 up 6490 M320T467 320.1636444 320.1611092 320.1646129 466.811 457.627 483.427 25 22 6835 60589.66442 21092.94688 50302.39448 35678.40115 27568.6317 30819.08812 56221.37249 22269.375 27447.34737 62106.33339 57043.15727 110633.3046 59656.56302 32072.53688 9070.77 8460.197642 17882.16488 10646.88353 7354.3116 14124.37896 17307.0443 10432.17505 12848.82576 4413.045 13972.90631 12357.19749 [M+3Na-2H]+ 253.208 64 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M321T121_1 17.37724052 3.63E-05 0.002164502 0.004264699 0.026073824 1 1 1 3.158927282 Vv:V_S 0.863380905 2.66E-08 up 6510 M321T121_1 321.0852767 321.0779191 321.0861747 120.842 104.162 132.818 17 16 62100 86565.85161 30429.98908 29840.292 72869.32125 67570.24 122261.6447 145057.914 63644.06031 36911.61768 19062.60728 13110.39 29758.71311 29973.39032 124145.3637 1490.78525 4242.664833 10767.669 7051.786566 6838.605243 10437.02249 604849.3331 329057.2487 18147.15978 21390.2821 427446.7882 285731.928 [M+CH3COO+2H]+ 260.057 139 9 252 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M321T331 0.224449173 0.002126784 0.002164502 0.027297596 0.026073824 1 1 1 2.103742053 Vv:V_S 0.379770097 5.85E-08 down 6500 M321T331 320.8755796 320.8732854 320.8828931 331.3875 327.038 341.656 20 19 2097 8269.263519 5093.187579 5671.626667 5415.34275 8649.499697 7981.289697 6424.738783 4044.84 7756.391814 5827.671631 7236.478132 6509.184 1204.392 6964.795655 5261.70015 6488.658333 4684.168947 6565.12 4804.606909 4053.370556 3793.826154 3691.61625 5675.463465 1906.29 4984.809954 5111.743 [M+K]+ 281.92 178 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M322T247 0.240383825 0.000589039 0.004329004 0.014204936 0.037313859 0.972222222 0.833333333 1 2.051235029 Vv:V_S 0.434631014 2.57E-08 down 6557 M322T247 322.1748141 322.1681222 322.1787076 247.249 241.461 257.852 15 15 1733 2281.677273 6659.817063 5138.841846 3265.469357 4335.4726 4247.119902 5446.232278 5997.157574 3468.518571 2995.065556 3763.853333 6525.160528 970.7142857 3597.91 5033.334471 3042.123 11445.07502 4544.264271 3501.677797 13268.77021 7657.175092 7752.355576 3192.32215 5031.203959 6436.459131 4651.693624 [M+H]+ 321.167 94 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M322T278 0.184867027 0.000116932 0.002164502 0.006572327 0.026073824 1 1 1 2.306227103 Vv:V_S 0.688123615 0.100400111 down 6545 M322T278 322.0541592 322.0514419 322.0557393 277.697 272.084 291.105 24 23 31165 13802.70571 19305.6384 12858.02197 41383.8243 10044.95335 10785.50905 11282.46425 30014.30605 40701.6468 94211.7015 86800.5026 31597.99895 36528.15767 116506.3143 45743.75111 30334.40476 58804.49058 34607.51243 32618.92543 52798.80375 17144.037 60803.15455 11335.41429 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
M322T350 0.45318502 0.000950027 0.002164502 0.017878525 0.026073824 1 1 1 1.040367186 Vv:V_S 0.126064078 0.120537899 down 6558 M322T350 322.1864783 322.1847893 322.1883807 350.121 348.389 353.824 19 19 6493 2706.938662 1638.0452 1581.680174 3825.805176 2219.644241 2933.069996 12688.42629 12010.128 12948.98823 15301.275 10919.68 10598.91291 13148.10688 10690.32189 5422.941176 3778.009364 5925.41295 4885.867846 4768.437667 4759.245389 6322.842818 6112.084667 18723.71368 207.6296135 29156.12905 15630.3163 72 1 43 TRUE FALSE 1 score{0.888}adduct{(M+H)+}name{Arg-Phe}labid{n01506} 0 1 1 Arg-Phe - Organic acids and derivatives - - - 1 cocaine CPD-9776 1 Balfourodinium C10648
M323T265 71.82669006 6.62E-05 0.002164502 0.00520107 0.026073824 1 1 1 3.956430179 Vv:V_S 1.080676041 2.23E-07 up 6566 M323T265 322.6066775 322.6024831 322.6107286 264.651 251.751 277.955 21 15 25631 34231.15497 10998.95222 8071.679545 17216.27444 40422.70774 95127.48825 24731.63671 17730.55879 3182.00688 680.5277276 488.2651062 8823.837375 8888.7645 777.9034973 3540.951782 2172.249275 2627.971375 4149.473333 3519.967 209.255127 2402.290333 97.13501115 406.5068309 520.1226293 0 820.6205167 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M323T266 2.753981451 0.00316856 0.004329004 0.034114248 0.037313859 0.972222222 0.833333333 1 1.741009791 Vv:V_S 0.377062944 0.110458545 up 6587 M323T266 323.1059603 323.097731 323.1084067 266.069 243.484 280.892 17 13 8544 18425.02156 7243.280249 15415.51435 14106.8464 19099.674 29468.21281 10521.53609 7801.072409 5021.934082 5052.132714 6489.814909 6547.711095 6261.718879 1977.5325 5012.335415 8071.081006 5596.182353 13117.23978 4363.399526 2903.680389 6321.167992 5937.4128 11241.57264 5571.496036 7316.168484 5035.895589 32 6 104 TRUE TRUE 0 0 1 0 - - - - - - 1 (+)-larreatricin CPD-14400 5 Allogibberic;16-Ketoestrone;alpha,alpha'-Diethyl-3,4,4'-stilbenetriol;(+)-Larreatricin;Sertraline C09061;C14441;C14740;C20430;C07246
M324T312 4.848947956 0.000224392 0.002164502 0.008942976 0.026073824 1 1 1 1.882091375 Vv:V_S 1.138022298 4.94E-08 up 6606 M324T312 323.5330741 323.5322032 323.536393 311.54 308.498 314.365 14 14 5455 17085.31985 6590.783486 2616.622681 5860.077737 12037.63114 16013.72143 19767.0676 3718.96 2563.17627 1613.605957 1148.432506 4081.187 8294.150053 1776.774642 7963.160258 7095.374786 3639.333559 12802.55625 15160.048 3347.541481 4540.336111 606.9312744 1034.557135 2090.795085 892.2589355 1342.06444 [M+Na]+ 300.549 [M+H]+ 322.531 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M326T251 3.146404419 0.002645119 0.002164502 0.031086261 0.026073824 1 1 1 1.794597101 Vv:V_S 0.502862389 0.144860262 up 6706 M326T251 326.0933312 326.0876364 326.0949379 250.7665 248.524 261.821 14 14 8577 13301.46142 12250.91088 13390.93086 5453.589373 11906.03549 8894.301333 42298.94235 35682.37381 14082.17653 14305.43369 9013.601429 28984.81335 30936.88608 14047.82239 7807.636201 8817.934289 9298.63957 8307.398786 7182.372335 10625.41788 47423.04593 17006.505 12982.21143 20808.54922 11822.74888 11298.67933 68 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Flumazenil;Fenamiphos;11-Deoxytetrodotoxin C07825;C18659;C20026
M326T313 4.844323485 0.000830412 0.004329004 0.016775179 0.037313859 0.972222222 0.833333333 1 1.680034576 Vv:V_S 0.760054853 1.57E-07 up 6694 M326T313 325.5388599 325.5277497 325.5402514 313.3865 308.699 316.826 20 20 16160 17711.76 15838.86033 13527.15 11792.619 26140.48816 12772.40657 29448.54611 36676.5492 17268.99169 7429.2432 3717.655556 15532.77143 14596.44783 1527.197562 10856.12633 10937.81938 25800.14471 12919.03993 29323.09788 13565.34267 1917.243 1099.949982 401.2664533 1400.284581 201.4861494 372.8775286 [M+Na]+ 302.551 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M327T514 5.551466859 0.002634972 0.004329004 0.031086261 0.037313859 0.972222222 0.888888889 1 2.281823211 Vv:V_S 0.462480633 0.130917261 up 6757 M327T514 327.1443754 327.140027 327.147264 514.414 510.267 519.327 16 16 3417 13109.54491 8891.052095 2294.269714 23660.94643 14671.34429 17160.26586 10458.898 5911.590589 5738.385053 2296.90175 2367.54 6601.92 8727.948743 5201.027298 2724.08925 4695.39875 13725.75444 7649.294514 1536.381053 5615.07375 5259.089571 3623.891422 3495.810188 4934.426643 3548.629372 3988.092773 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 cocaine CPD-9776 4 Hinokitiol;Procaterol;Balfourodinium;Evadol C15451;C13235;C10648;C15360
M328T42 0.386155641 0.00224756 0.008658009 0.028171173 0.055991313 0.944444444 0.777777778 1 1.659191843 Vv:V_S 0.274288329 2.93E-08 down 6785 M328T42 328.2039716 328.197518 328.2086464 41.645 33.62 45.057 26 24 3761 10745.83157 18552.97467 8624.7 10200.72306 9919.444706 13986.35 12481.29882 7934.2805 8000.754833 8867.3202 13525.91819 11542.80524 5513.806154 10444.31632 9898.967419 6610.945556 12395.87637 9646.98 13119.80279 8204.95 19357.14746 8664.735357 14591.63709 11854.0922 17683.66669 7961.175625 [545][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 sarpagine CPD-4243 3 17a-Aza-D-homoandrost-5-en-3beta-ol;Cupreine;Sarpagine C14958;C06530;C09239
M328T459 0.318183579 0.000780177 0.002164502 0.016321243 0.026073824 1 1 1 1.114077502 Vv:V_S 0.609239188 5.56E-08 down 6771 M328T459 327.9965316 327.9930936 327.9974179 459.063 447.756 477.649 13 13 10602 1091.178817 1173.629547 801.3923771 1039.185366 1538.090656 1141.911837 1522.228235 16669.55543 15381.51655 12356.89 11986.43763 7327.351889 2365.505247 6550.81 1482.68866 1215.174557 937.4071304 1009.239152 862.728889 1262.990363 33981.28092 46277.24329 20619.20438 36184.218 10726.1214 16470.65091 [544][M+1]+ 80 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Isoimide;Imide C10971;C10972
M329T139 8.340659027 0.001231817 0.002164502 0.020748523 0.026073824 1 1 1 2.400749071 Vv:V_S 0.830687057 0.138848556 up 6799 M329T139 329.0382152 329.0298643 329.0405083 138.919 126.96 151.062 19 17 3759 30309.10846 20194.10943 16023.21103 35756.13706 43530.2 43318.15152 6158.152452 5613.552524 3622.704286 5040.705135 3075.778125 10269.87448 21808.76243 22560.60491 10553.6829 1369.448636 5025.649855 28195.7984 14980.81029 5603.715 3058.042482 1486.462958 2109.546802 3570.233852 1925.420032 3031.340878 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
M329T37 14.23224285 0.002366704 0.008658009 0.029131042 0.055991313 0.944444444 0.777777778 1 2.817388534 Vv:V_S 1.095576134 0.105119435 up 6822 M329T37 329.2455344 329.2398635 329.2527596 36.732 31.338 41.935 23 21 4302 1560.909 8514.022856 2968.718333 7626.33716 7822.39758 3452.031038 2867.3534 4088.5 2225.02 2192.886667 1013.472 4577.29325 15085.82813 1441.953917 1778.435 9282.718852 4003.30645 4886.588444 3316.123286 2326.771111 6136.991514 6580.291667 20865.80441 5932.214545 8351.35 13044.29455 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 6 2-methyl-6-farnesyl-1,4-benzoquinol;5-pentadecatrienyl resorcinol-3-methyl ether;docosahexaenoate;di-homo-γ-linolenate;plaunotol;cyclooctat-9-en-5,7-diol CPD-11714;CPD-10257;CPD-10244;CPD-8120;CPD-11423;CPD-16668 13 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic;6alpha-Methylprogesterone;2alpha-Methylpregn-4-ene-3,20-dione;16beta-Methylpregn-4-ene-3,20-dione;7alpha-Methyl-4-pregnene-3,20-dione;(8Z,11Z,14Z)-Icosatrienoic;2,7,11-Cembratrien-4,6-diol;Plaunotol;2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol;2alpha-Methyl-5alpha-androstane-3beta,17beta-diol;17alpha-Methyl-5alpha-androstane-3alpha,17beta-diol;17-Methyl-5alpha-androstane-11beta,17beta-diol;Icosatrienoic C06429;C14586;C15116;C15265;C15299;C03242;C09072;C13273;C14882;C15058;C15376;C15399;C16522
M329T421 2.327080742 0.00074122 0.002164502 0.015989948 0.026073824 1 1 1 1.210784587 Vv:V_S 0.35787533 0.258927054 up 6806 M329T421 329.0816768 329.075438 329.0847974 421.076 396.09 426.074 24 22 10594 25624.98421 22203.06971 20773.7838 40302.81053 33025.305 42635.89354 19503.5904 7521.984 16384.60604 13451.6291 14324.92717 10841.51818 19101.49694 24929.31174 16696.76243 18910.336 19298.48269 11365.67684 8255.9213 11266.82968 5034.671875 5999.49037 9329.013401 8595.653023 12976.66 9966.531321 [M+K]+ 290.12 5 1 115 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Carbinoxamine;N-(L-Arginino)succinate C06871;C03406
M329T532 0.470145331 0.002562418 0.008658009 0.030709836 0.055991313 0.944444444 0.777777778 1 1.118980404 Vv:V_S 0.40853408 3.50E-08 down 6820 M329T532 329.2173016 329.2147671 329.2188926 531.6475 527.977 539.37 30 26 6835 13138.85314 15793.96788 8952.155375 18805.04711 11294.91053 9845.22968 10711.512 8798.571 9951.558937 18693.8757 20170.23121 8951.298385 7536.597429 10033.3015 7960.395833 12617.04276 18183.4379 17311.85818 12426.84451 19568.14933 15604.21305 17642.97959 1665.121765 4809.430233 1962.11925 4033.031484 [M+CH3CN+Na]+ 265.201 [M+CH3CN+H]+ 287.183 87 4 184 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M331T264 0.047118985 0.002333017 0.002164502 0.02887293 0.026073824 1 1 1 2.841467249 Vv:V_S 0.252404609 0.243874632 down 6873 M331T264 331.0805232 331.0767717 331.0816295 263.9215 246.595 265.27 22 17 444558 33573.9045 934.377 22682.76706 14729.6685 37478.61908 9144.612 111430.6982 140539.7501 207926.5762 103779.787 121241.5882 173237.195 175899.9268 166014.666 309394.1613 148993.5161 139987.0741 139089.236 60090.25128 1788862.442 27245.47565 14813.6412 21185.91399 10959.56797 16187.75535 15454.80308 [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 0.037556882 0.001914948 0.002164502 0.026184767 0.026073824 1 1 1 3.074477798 Vv:V_S 0.411187305 1.05E-07 down 6872 M331T320 331.0805393 331.0751309 331.0819086 320.111 311.633 322.787 19 19 288807 10808.82 20995.43678 17830.43143 22231.18241 15505.6425 9896.353261 29321.32 59006.10706 96812.352 41957.23412 52102.55842 95748.06547 53876.14306 90294.80833 195110.1525 124128.7691 177350.1129 83396.58684 13943.14783 1105533.255 164009.7852 16288.79455 17685.86226 51483.82291 13786.13757 22035.45245 [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
M332T407 0.141864694 0.003513302 0.002164502 0.036365226 0.026073824 1 1 1 2.226535029 Vv:V_S 0.59940834 1.68E-07 down 6914 M332T407 332.0810328 332.0752822 332.0889873 406.554 388.595 414.654 23 22 6695 7803.692 4977.582273 3279.081176 6740.566412 6090.731526 2666.365 31913.87576 7062.930316 5275.870286 7446.924 13754.3587 27690.38635 17664.07364 24616.53793 28588.20667 12514.80877 6266.547692 12413.53425 7593.604773 72455.9775 8101.245385 36761.77726 23704.97185 10915.41667 4782.9925 8653.44 [M+Na]+ 309.098 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Lunamarine C10713
M333T137 2.053484059 0.000507916 0.002164502 0.012897564 0.026073824 1 1 1 1.451211757 Vv:V_S 0.247853725 3.44E-08 up 6967 M333T137 333.2019526 333.1959462 333.2052454 136.516 130.098 161.682 25 25 3759 11308.49148 15711.35032 13566.85522 11497.21705 14535.77081 16347.00286 16838.69714 17860.65723 14112.05238 21240.98867 17134.5174 9762.952333 21528.09752 12274.86713 9196.2225 7661.90519 9447.364073 12591.94018 10274.38519 11366.256 17917.14874 13654.377 8212.710541 19243.87828 13763.8112 17675.27667 [559][M]+ 13 2 148 TRUE FALSE 0 0 1 0 - - - - - - 5 13(S)-HPOTE;9(S)-HPOTE;9(R)-HPOTE;(9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate;2-R-hydroperoxy-linolenate CPD-725;CPD-8678;CPD-13767;CPD-59;CPDQT-458 8 13(S)-HPOT;(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic;Dihydroalbocycline;9(S)-HPOT;2(R)-HPOT;(9R,10E,12Z,15Z)-9-Hydroperoxyoctadeca-10,12,15-trienoate;(8E,10S,12Z,15Z)-10-Hydroperoxyoctadeca-8,12,15-trienoate;3beta-Fluoro-5alpha-androstan-17beta-ol C04785;C07357;C15753;C16321;C16341;C19936;C20704;C15330
M333T244 12.36102227 1.44E-06 0.002164502 0.001659917 0.026073824 1 1 1 3.077904122 Vv:V_S 0.08357906 0.062266992 up 6963 M333T244 333.1668004 333.1562683 333.1693001 243.72 237.476 253.965 23 22 42429 47003.56316 78086.52 102421.2947 115687.0529 106058.16 154701.44 50681.94421 45310.79965 42125.40417 41545.9 48407.0275 40678.21653 38642.8485 42366.233 9382.730761 6182.197535 9615.483857 6544.356294 2444.084762 10403.83007 19043.9 31768.87053 8299.10964 28731.84038 9714.428261 9712.585333 [558][M]+ [M+K]+ 294.196 62 2 655 TRUE FALSE 0 0 1 0 - - - - - - 5 gibberellin A51;carlactone carboxylate;gibberellin A4;16α, 17-epoxy gibberellin A9;gibberellin A20 CPD-482;CPD-14651;CPD1F-137;CPD-12354;CPD1F-140 6 Spectinomycin;Gibberellin;Trichothecin;Gibberellin;Gibberellin;Botrydial C02078;C02035;C09742;C11864;C11865;C09622
M334T244 2.55215226 0.000682908 0.002164502 0.015293228 0.026073824 1 1 1 1.700585437 Vv:V_S 0.230731808 0.174440432 up 6994 M334T244 334.1710186 334.1677963 334.1750169 244.439 237.993 252.505 21 21 8470 11684.67103 17932.18921 21219.96375 22413.23789 24375.96343 32164.52211 15527.1239 22897.85786 14831.96645 14421.88316 11091.44889 13034.55474 12437.12 13206.0981 8205.105469 6687.36 6193.358417 7838.986771 5845.33298 10287.5761 13116.5 26595.05353 8064.001465 17110.192 14171.78323 8559.503406 [558][M+1]+ 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Tebufenpyrad;Ipconazole;N(beta)-Epoxysuccinamoyl-DAP-Val C11126;C18471;C20965
M334T305 0.199163516 0.001560059 0.002164502 0.023545079 0.026073824 1 1 1 2.236149703 Vv:V_S 0.388223725 2.16E-08 down 6981 M334T305 334.0698184 334.0624473 334.0733513 305.401 299.326 320.733 15 13 8202 5604.620387 16265.25391 22764.78084 15971.93612 18593.79616 21300.07361 14179.59347 13028.53103 17532.85427 17973.73624 23436.52176 18187.5291 5165.804444 25400.5896 23205.28449 37139.08779 10399.68 16076.57256 10470.22409 16904.36479 16330.8475 3992.225 17433.88824 7830.048538 21756.52755 30191.23814 [M+H]+ 333.067 50 2 323 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M335T138 6.262777952 8.15E-06 0.002164502 0.002773511 0.026073824 1 1 1 2.654384751 Vv:V_S 0.704531532 4.93E-08 up 7017 M335T138 335.0644858 335.0635132 335.0659164 138.3595 129.77 145.565 20 20 7596 45567.31886 14852.2905 11701.46136 39706.47892 35311.11297 49114.25357 69606.43333 53263.93643 22081.3164 14122.15624 10849.29198 37287.78958 37748.59641 4531.903351 10385.29467 10227.75702 10095.74535 26600.19673 14657.17551 15327.41908 14331.24746 12429.15238 13514.59864 10160.0168 13655.52416 13828.96568 [M+K]+ 296.099 13 7 142 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 4-Nitrophenyl-3-ketovalidamine;Medinoterb C03995;C19068
M335T469 2.73109525 3.21E-05 0.002164502 0.004002707 0.026073824 1 1 1 1.650557225 Vv:V_S 0.373957059 0.127911495 up 7033 M335T469 335.1554415 335.1543503 335.1567651 469.3225 463.513 489.347 20 17 9352 37150.821 35502.85605 35049.14863 33706.27876 46782.0225 54937.02439 15399.5648 16420.58936 22452.79894 27445.12297 27531.36265 45472.70367 32891.44523 36421.05923 21479.33702 15143.10781 10503.96282 19657.97461 12410.286 17787.65159 6180.493091 46358.14191 22714.93707 10975.45866 33173.44986 29646.30025 [M+H-H20]+ 352.161 37 2 46 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M336T31_2 0.337381072 0.004367824 0.015151515 0.041483196 0.078198579 0.916666667 0.722222222 1 1.75865418 Vv:V_S 0.334620304 0.043791559 down 7068 M336T31_2 336.3254321 336.3229417 336.326733 31.4025 30.148 33.759 18 18 9227 4319.455556 14756.78558 5678.261727 7030.44712 3446.166667 6083.584471 7248.839452 4141.182324 2050.12 3168 4463.915789 5222.513043 4174.453022 5125.813921 26559.89011 8044.763294 11991.91704 15843.56211 10310.68859 8132.971459 6812.585071 9784.000653 17822.49461 9126.008571 15462.44992 12018.38499 [M+H]+ 335.32 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M336T432 38.49975537 0.000754814 0.002164502 0.01616457 0.026073824 1 1 1 3.352532063 Vv:V_S 0.850930606 9.11E-07 up 7060 M336T432 336.1394917 336.1337874 336.1453028 432.1005 430.477 445.882 18 18 18699 4962.481579 8277.75 11833.19775 32371.80897 9488.3976 3726.219938 60556.75131 8993.5496 47309.11208 45641.11955 6955.915765 5680.657895 39258.21763 2866.206 6922.144348 11274.68289 9693.663692 8874.798732 5427.749811 8132.8195 9850.328333 100638.9337 40765.73069 40400.15017 16375.38912 9267.020957 148 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N4-(Acetyl-beta-D-glucosaminyl)asparagine C04540
M337T185 0.132409375 0.000963224 0.002164502 0.018061595 0.026073824 1 1 1 2.943074554 Vv:V_S 0.319118135 0.275180844 down 7112 M337T185 337.2728486 337.2711823 337.2738821 184.957 171.913 193.93 22 21 16201 3820.761179 21877.0773 3588.4151 29724.16563 5080.579048 9630.472866 58422.06791 23945.888 30199.05014 29918.97496 30516.71704 34455.1728 26694.19424 25475.19641 71338.17174 36067.07417 105206.2694 73620.3875 90991.51733 112140.7281 18826.335 20850.61395 75885.26495 30227.71379 34753.53091 24613.95694 129 11 76 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
M337T205 0.32952743 0.004007762 0.008658009 0.039266052 0.055991313 0.944444444 0.75 1 1.923668468 Vv:V_S 0.243386828 0.237662059 down 7111 M337T205 337.272859 337.2710454 337.2749992 205.1535 199.704 213.84 20 19 12986 11563.0648 24399.92069 5780.032216 15362.22139 5834.327861 8475.971581 20774.53839 29515.68171 25808.75692 11815.44 18290.532 22583.46905 24744.62483 25393.42671 39633.82876 15685.32589 59832.14368 30543.72667 43572.77641 35049.565 19052.00344 18576.65359 27879.13211 18777.88333 12965.81433 15324.9261 40 7 97 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 5beta-Pregnane-3alpha,17alpha,20alpha-triol;2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol C14680;C14977
M337T220 10.10714757 6.35E-07 0.002164502 0.001659917 0.026073824 1 1 1 3.076711356 Vv:V_S 0.775760773 0.102360376 up 7085 M337T220 337.0802833 337.0784631 337.081066 219.888 213.944 227.389 19 17 4706 38704.46759 14763.3871 13353.28615 13548.38206 20223.11185 38327.19555 38416.026 19725.72071 5760.249 4852.774737 5199.167111 15359.904 17857.92771 7489.394102 4474.160168 3899.883901 6915.520481 5753.743452 2478.845796 3015.176368 10743.794 11884.46071 7835.165384 10325.96411 9464.396246 2157.26 161 11 239 TRUE TRUE 0 0 1 0 - - - - - - 2 reduced β-nicotinamide D-ribonucleotide;N7-methylguanosine NMNH;CPD-15544 8 NMNH;Dibenzthion;Crotoxyphos;Chlorochrymorin;Epithienamycin;N-Acetylthienamycin;Epithienamycin;N7-Methylguanosine C21113;C12767;C18971;C09358;C17372;C17377;C17397;C20674
M337T261 2.607820752 0.002841524 0.004329004 0.032184775 0.037313859 0.972222222 0.888888889 1 1.6487795 Vv:V_S 0.988401104 1.96E-07 up 7101 M337T261 337.1708958 337.1614602 337.1730426 260.8595 240.734 275.733 26 23 18731 147063.4412 31364.10053 69280.64516 80928.78469 180231.454 147686.9457 9028.650559 36996.36382 37856.13267 32194.86732 34583.76753 130005.3324 32434.08789 3046.479882 39611.565 20150.20825 37136.71083 41731.05121 27460.6568 57479.375 8096.308421 3969.055385 8681.859632 6995.41476 10325.19042 4797.373846 [M+H-2H2O]+ 372.19 42 2 156 TRUE TRUE 1 score{0.8485}adduct{M+}name{Arg-Tyr}labid{n01595} 0 1 1 Arg-Tyr - Organic acids and derivatives - - - 0 - - 4 Pyrethrin;Saucernetin;(+)-Veraguensin;Tanabalin C09894;C10879;C10892;C20205
M337T501 11.77862625 1.29E-06 0.002164502 0.001659917 0.026073824 1 1 1 2.354629946 Vv:V_S 0.433755745 1.85E-07 up 7106 M337T501 337.1712026 337.1707882 337.1715259 500.81 495.633 504.57 14 13 205466 2039355.654 557579.6368 799746.8622 1407648.506 1603159.896 1789010.739 965077.779 722602.5768 871166.1376 1351382.473 794384.8581 1174714.339 1959887.763 516495.1792 368765.8732 346991.3804 378385.7 530565.8958 318915.8149 474321.969 362786.8904 57749.5447 39740.58402 21123.8534 34603.09009 22175.30969 58 13 1327 TRUE TRUE 1 score{0.8236}adduct{M+}name{Arg-Tyr}labid{n01595} 0 1 1 Arg-Tyr - Organic acids and derivatives - - - 0 - - 1 Pergolide C07425
M337T520 2.738484553 0.000227637 0.002164502 0.008987624 0.026073824 1 1 1 1.472728764 Vv:V_S 0.291886075 0.015588233 up 7102 M337T520 337.1711254 337.1702511 337.1724106 519.719 513.015 528.648 20 18 30931 402394.6356 163961.4422 190795.0105 296541.8055 549629.8286 317833.5962 116639.6175 122848.4319 112405.1898 119337.5744 123372.1077 192136.1865 143616.5257 60971.8374 114409.6777 110600.5735 102120.0205 126197.3345 118717.4202 133424.49 102075.4892 56069.60313 35396.95435 39306.70718 23910.0964 17186.5776 91 16 1420 TRUE TRUE 1 score{0.8186}adduct{M+}name{Arg-Tyr}labid{n01595} 0 1 1 Arg-Tyr - Organic acids and derivatives - - - 0 - - 1 Pergolide C07425
M338T468 3.054391327 0.000397337 0.002164502 0.011506124 0.026073824 1 1 1 1.255813877 Vv:V_S 0.403142162 0.259554189 up 7133 M338T468 338.1747829 338.1735712 338.1796208 468.413 454.368 484.726 41 26 117985 582308.9012 392101.5118 382209.9817 797604.8736 956121.6052 943341.36 1026942.643 461510.5617 1098842.559 655473.7037 622674.9557 1230718.987 1123838.806 369073.4185 277596.9037 168085.7215 324433.6645 528155.4246 183421.4091 301046.7867 130250.0295 91775.63994 28988.09582 17444.68 20626.44333 23880.74778 [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 6.356982728 0.000112572 0.002164502 0.006456132 0.026073824 1 1 1 1.95213583 Vv:V_S 0.753611779 0.060315042 up 7118 M338T479 337.9791852 337.9770537 337.980616 479.05 472.265 495.754 15 13 20476 7310.65995 6680.217632 5392.128554 6114.3875 15123.24023 12725.66332 57715.20209 40495.87457 25667.05036 24866.4075 18267.61176 116559.7274 123599.8263 36664.94704 3671.771684 3090.0624 6558.606316 3574.8475 9075.594086 3648.363375 132767.7093 130123.5254 75712.99074 77023.05512 51026.11101 97461.94692 [M+Na]+ 314.997 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M338T60 0.35101852 0.002075943 0.008658009 0.027088638 0.055991313 0.944444444 0.75 1 1.683978892 Vv:V_S 0.359912169 5.13E-07 down 7149 M338T60 338.3413818 338.3404909 338.3419965 59.9685 49.042 66.93 22 19 13686 114533.2415 146016.189 204738.6527 157037.4248 177067.2442 330229.1318 72141.72119 328646.85 325178.4674 185335.6928 284636.34 302840.6411 200378.0735 278367.388 205775.0882 104055.5027 135292.216 181893.9011 219273.0175 365264.7026 219539.0765 67890.37143 48240.01125 187200.9681 157484.4803 176133.552 [M+CH3COO+2H]+ 277.317 48 17 96 TRUE FALSE 1 score{0.923}adduct{(M+H)+}name{Erucamide}labid{L0202} 1 score{0.8589}adduct{(M+H)+}name{Erucamide}labid{L0202} 1 1 Erucamide - - - - - 0 - - 0 - -
M339T263 2.573866499 0.001767269 0.008658009 0.025093936 0.055991313 0.944444444 0.75 1 1.37651356 Vv:V_S 0.429577768 6.28E-08 up 7173 M339T263 339.1178037 339.1110125 339.1207106 263.248 261.268 263.861 16 16 30792 17076.71368 8858.6376 18644.54057 6529.117143 11410.06336 15025.9923 9939.542118 11450.06826 6368.983667 3304.311429 3896.179909 12348.7524 12639.16252 8143.48944 10194.34751 5438.334474 4913.18 9322.211761 7174.960327 5328.494733 13825.37994 21059.16057 17992.42191 146489.7748 12534.56875 44027.99818 [M+CH3COO+2H]+ 278.085 [M+2Na-H]+ 294.145 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sulfamethazine C19530
M340T245 0.474715392 0.004299119 0.004329004 0.041059907 0.037313859 0.972222222 0.888888889 1 1.4676729 Vv:V_S 0.094381891 0.028181624 down 7213 M340T245 340.183106 340.1814393 340.1846742 244.554 239.382 251.13 25 25 6314 5592.662931 3807.589286 6427.206063 13514.10429 10028.84645 9193.92 12279.73966 12801.95429 14606.93465 14064.06379 15443.14384 14453.92243 12559.84696 13949.1825 14085.54817 15396.55588 17764.1253 10683.43442 11178.53904 10951.82073 22033.13584 15327.83127 25904.2564 13172.14053 42211.48976 25885.26909 [M+Na]+ 317.194 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M341T286 0.498631722 0.00433602 0.002164502 0.041311657 0.026073824 1 1 1 1.541532226 Vv:V_S 0.317270787 0.095886179 down 7253 M341T286 341.2901145 341.2890468 341.2924064 286.479 280.595 290.973 27 26 5468 10561.9426 35551.84647 16927.93172 28190.15793 21109.575 26222.60109 15996.55027 24939.408 24265.2595 43224.50829 36796.7513 22809.59029 24974.66974 31719.70442 31724.97262 28092.59792 39792.55852 25920.78164 31543.67542 25408.89371 30220.16893 35441.49607 23295.53341 24602.63571 26428.96194 28169.80611 [M+H]+ 340.285 103 5 355 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M341T485 2.58319391 0.00120677 0.002164502 0.020532561 0.026073824 1 1 1 1.337266231 Vv:V_S 0.112459286 0.102090636 up 7238 M341T485 341.0969306 341.090171 341.0976919 484.678 479.755 493.45 19 19 9895 51517.36585 12879.1427 22410.47568 24893.63981 23054.61136 24743.938 10312.74655 8824.794444 11947.57895 10200.5846 12287.74857 10774.95185 11325.11063 10977.54553 9146.452625 9289.238304 11210.23072 11847.71524 6208.786046 9704.96 3969.197143 5807.882151 4317.600825 5048.283058 5706.603882 4792.773805 [M+K]+ 302.129 [M+H-2H2O]+ 376.116 132 1 66 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M342T276 0.336821915 0.000467747 0.002164502 0.012506296 0.026073824 1 1 1 2.040492887 Vv:V_S 0.459708032 0.069219539 down 7265 M342T276 342.0588432 342.0508858 342.0631605 276.2295 274.333 279.788 16 15 3417 4297.0674 7376.4945 6548.287 8426.513062 7230.141692 15259.63426 15313.784 7208.2261 2850.354167 5621.40975 9653.662622 13021.16776 6807.831467 7833.487864 9065.793111 9486.435791 12889.98601 10921.7176 6757.855176 18694.22189 13587.25624 10544.12107 4491.849535 8597.547327 4058.219188 7784.665649 [M+H]+ 341.055 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aristolochic C08469
M342T318 0.183765308 0.001264041 0.002164502 0.02100935 0.026073824 1 1 1 2.345581917 Vv:V_S 0.36981549 0.031121784 down 7266 M342T318 342.0595452 342.0528787 342.0632394 317.793 303.621 329.253 16 15 16795 9608.464667 18830.40321 24476.78274 5430.051214 4894.409091 13756.59621 12339.216 24068.30397 19083.83869 7407.948947 12139.78227 22020.15379 11051.49733 17329.34509 33976.71181 28193.99826 31524.66124 29358.65801 14800.96839 74922.7642 26041.44266 20675.17283 7210.821856 22481.47778 2194.224545 1887.65825 [574][M+2]+ 25 1 122 TRUE TRUE 0 0 1 0 - - - - - - 1 5-enolpyruvoyl-shikimate 3-phosphate 3-ENOLPYRUVYL-SHIKIMATE-5P 4 Aristolochic;Gynocardin;5-O-(1-Carboxyvinyl)-3-phosphoshikimate;Dorzolamide C08469;C08331;C01269;C06969
M342T398_1 0.05093523 0.002241779 0.004329004 0.028128698 0.037313859 0.972222222 0.833333333 1 2.903951916 Vv:V_S 1.245253065 0.270245214 down 7267 M342T398_1 342.0741658 342.0729619 342.0783765 397.777 395.283 398.944 15 15 13328 6147.478 5784.343889 12656.732 4525.941533 9817.749273 4555.962667 3656.95825 4704.2632 2302.755778 46711.45537 56405.72162 3828.825 3675.617143 18920.26841 3393.105 1549.545455 12197.14898 32177.21551 19527.66885 31394.48289 33114.29789 30283.65145 38842.07915 4593.59325 33951.55004 2172.8 [M+H]+ 341.062 18 4 46 TRUE FALSE 1 score{0.9019}adduct{(M+NH4)+}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 - -
M342T470 2.158832131 0.002073333 0.002164502 0.027084644 0.026073824 1 1 1 1.539672192 Vv:V_S 0.231798623 0.155382055 up 7279 M342T470 342.1382702 342.137137 342.1401141 469.973 459.971 474.439 13 13 5468 8267.856878 7065.958577 18810.49584 8028.91227 8414.039154 10055.01129 11395.053 10138.94035 11322.68966 7056.689333 9724.01 8346.416632 13780.25967 13806.6348 5228.259117 4912.10207 4746.747 5162.424512 3269.856964 5897.477298 20410.17584 16390.78263 11419.54119 10774.08 14424.37887 13726.20428 177 8 47 TRUE TRUE 1 score{0.9491}adduct{(M+CH3CN+Na)+}name{Pro-Tyr}labid{n01242} 0 1 1 Pro-Tyr - Organic acids and derivatives - - - 1 (E)-1-(glycylcystein-S-yl)-5-(methylthio)-pentylhydroximate CPD-12394 6 6-(alpha-D-Glucosaminyl)-1D-myo-inositol;1-O-(2-Amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol;Prazepam;Bis-D-fructose;D-Fructofuranose;Levofuraltadone C15658;C19702;C07366;C04333;C04420;C19267
M342T478 5.217353867 0.003183311 0.008658009 0.034194748 0.055991313 0.944444444 0.777777778 1 1.953791102 Vv:V_S 0.495814131 0.069891286 up 7261 M342T478 341.9735276 341.9695171 341.9786456 477.889 472.306 491.887 16 15 1686 6304.28859 1359.930611 2933.647461 7270.879533 1360.801273 8927.874281 10987.11262 11795.96457 17187.68071 11220.45167 8880.497241 13333.37152 22059.86526 1565.262609 3698.709323 2300.417676 769.5415 975.5836364 1024.08375 4142.433141 12378.0364 12165.05796 4575.561545 9835.477949 3348.355 7166.357168 [M+K]+ 303.006 120 4 80 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 M1;Myclozolin C14206;C18921
M343T135 3.274529109 0.000459169 0.002164502 0.01243883 0.026073824 1 1 1 1.768747608 Vv:V_S 0.368606289 0.163330088 up 7302 M343T135 343.0348185 343.025823 343.0381254 135.2855 125.592 155.265 18 15 2839 7023.962844 6377.547086 4463.5275 8313.024462 16830.19586 10182.20263 7154.462071 7201.16 3761.72925 2603.838 4035.013661 7173.786824 8230.294565 4310.96025 4563.903143 4662.710385 2689.423745 6912.787081 3525.327941 4690.44 3164.556986 2440.425087 3154.752964 2325.769208 2957.294454 2969.336995 13 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 5 5-Fluorouridine;Tetrangulol;Melphalan;Merphalan;Medphalan C16634;C12397;C07122;C19256;C19442
M343T143 0.179057423 0.002486421 0.008658009 0.030044039 0.055991313 0.944444444 0.777777778 1 2.211648997 Vv:V_S 0.381082972 0.159751067 down 7328 M343T143 343.2946145 343.2915776 343.2960679 142.65 121.35 156.06 16 15 2392 3427.302267 4344.462316 8928.271342 7951.090526 4611.642222 1558.191667 1724.681412 8424.256533 9414.422833 6997.842407 10520.25175 10250.73181 7271.905595 5818.330222 12100.58276 37551.99479 43092.37255 10194.96652 3810.747059 17363.35172 1388.898 3047.944482 6085.486115 3257.373834 3584.178 3968.218744 140 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M343T24 0.217018712 0.005090834 0.008658009 0.044766595 0.055991313 0.944444444 0.75 1 1.758746715 Vv:V_S 0.731527392 0.1141726 down 7305 M343T24 343.0737493 343.0726841 343.0840529 23.639 23.064 31.369 18 18 55301 1347.4944 568.9232613 485.6889076 642.8278125 1926.799 1084.684125 1497.496846 2198.874857 1561.351077 3069.495 4112.325 1594.410682 1106.508 6920.800857 2787.004267 1814.467143 556.8055744 1697.914706 558.1594286 851.9382222 55125.69603 2875.55 11084.52273 37249.61836 6712.626287 4027.728872 155 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Coumachlor;Imicyafos C16805;C18469
M343T309 0.413344174 0.000846164 0.002164502 0.016957686 0.026073824 1 1 1 1.520953435 Vv:V_S 0.271323634 0.28849446 down 7300 M343T309 343.0315443 343.0286774 343.0377399 308.858 301.472 311.925 19 19 5900 16253.29306 16446.14583 10109.5183 7343.346154 12003.97045 8044.693313 17917.83105 14032.194 18263.97526 11923.81718 15519.48166 12202.19517 20180.15867 7729.456 20920.74659 19841.19474 21364.22619 16922.96702 19796.49905 44456.30655 13406.92905 7408.82944 26133.845 9389.31374 4926.474667 10265.62223 [M+3Na-2H]+ 276.075 35 3 482 TRUE FALSE 1 score{0.9209}adduct{(M-2H+3Na)+}name{Clenbuterol}labid{n01230} 0 1 1 Clenbuterol HMDB15477 Benzenoids - 37148-27-9 2783 0 - - 0 - -
M343T318 0.154195132 0.00067886 0.004329004 0.01528753 0.037313859 0.972222222 0.833333333 1 2.223366962 Vv:V_S 0.363181245 5.58E-08 down 7309 M343T318 343.1004034 343.0943179 343.1070937 318.153 300.817 322.883 17 17 18247 13190.31216 6125.558824 15177.45166 9156.589238 11460.45091 8501.452558 22945.27027 14785.226 18038.95263 12094.12941 19851.17992 23604.15444 6850.777655 25713.0992 10529.30356 16478.84061 27921.58795 2872.35 11580.81292 34513.16892 45134.1 65101.44457 21303.89333 54162.8397 38396 28210.69125 25 2 342 TRUE FALSE 0 0 1 0 - - - - - - 1 1-O-caffeoyl-β-D-glucose CPD-16550 3 Caffeic;1-Caffeoyl-beta-D-glucose;Nopaline C10431;C10433;C01682
M343T330_2 2.881927102 0.001255925 0.002164502 0.020944556 0.026073824 1 1 1 1.69130596 Vv:V_S 0.409847083 0.123051083 up 7292 M343T330_2 342.9407024 342.9354518 342.945752 330.112 325.026 337.447 19 16 1230 4552.185127 2443.401818 5348.908364 3943.740284 3050.590667 3385.5464 3970.508524 3303.057388 2965.591611 1486.156364 1718.3481 1564.03808 3211.215114 4568.675215 3081.819676 2585.435478 1259.34 724.768 2235.355996 1993.016667 1622.263875 4773.699562 3428.492778 3631.299 1389.206667 3519.75 [M+2Na-H]+ 297.967 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M343T418_1 0.185742191 0.002659974 0.004329004 0.031131982 0.037313859 0.972222222 0.859722222 1 2.266067936 Vv:V_S 0.421247505 3.90E-08 down 7293 M343T418_1 342.9783439 342.9736035 342.9808994 417.928 408.419 421.714 15 15 2521 6744.734227 1854.576 1705.621429 6212.261379 4507.074 3128.718043 5262.3315 9370.969084 6078.015522 4089.107143 5582.050095 3460.305263 1915.005 6895.075346 14079.42671 7089.83385 2583.640625 2941.488 5650.8192 4776.915731 4357.3125 5604.149048 18890.00229 11053.96254 6228.054157 10492.99202 14 1 63 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Carbophenothion;7-Chloroemodin C18968;C10311
M344T306 3.822179727 0.002051468 0.002164502 0.026933924 0.026073824 1 1 1 1.65832454 Vv:V_S 0.355647191 0.240795115 up 7338 M344T306 344.0863786 344.0826892 344.0967306 305.778 298.416 313.868 26 25 55722 260677.8734 275807.3322 347170.3454 165275.4606 172545.3536 234401.9953 111044.1888 87713.87017 67770.44782 60095.81136 40561.03526 67978.3 52860.0576 36031.05893 24657.89308 15649.12711 61163.76764 113543.7387 31483.88784 44134.43142 4069.227273 1335.5382 7839.908889 18904.54765 18802.06025 16190.52703 [582][M]2+ 50 16 790 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M344T35 0.485605876 0.003626012 0.008658009 0.037167411 0.055991313 0.944444444 0.75 1 1.2581581 Vv:V_S 0.230708659 0.197887863 down 7360 M344T35 344.3145833 344.3135173 344.3188815 35.2 32.988 38.179 13 13 1764 2093.642912 1892.361429 1278.398204 1764.195679 2398.963779 993.0333636 1877.344 2029.117 2437.285267 1606.201586 1972.117433 1261.604667 2557.752353 2452.173844 5108.314286 3248.7 4606.55 3986.265 1684.558333 2955.982857 789.862264 1493.4528 2380.868889 2097.766864 3168.468658 3671.412785 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 lesquerolate CPD-12170 1 2-Oxophytanate C02117
M344T373 3.489006745 0.003635834 0.008658009 0.037235632 0.055991313 0.944444444 0.763194444 1 1.709541776 Vv:V_S 0.089206356 3.87E-09 up 7345 M344T373 344.1259493 344.1251068 344.1274575 373.421 370.407 378.254 14 14 265762 502699.2492 195136.9658 375337.3604 340677.7309 523899.0185 402019.2526 44808.78343 36578.9952 34625.05486 38282.98947 40896.55304 32930.04 37667.44571 35519.36571 90869.25747 52765.23431 45834.23101 161984.7512 23784.95502 181048.7594 45347.48609 23925.89143 59891.31379 95908.2 75807.46667 67179.45279 [579][M+1]+ 3 17 790 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 8 Acronycine;Pyriproxyfen;Cetraxate;(6S)-Hydroxyhyoscyamine;Porritoxin;Lunacridine;Anisodamine;Convolamine C10632;C18605;C01564;C03325;C10613;C10710;C10842;C10854
M344T380 4.535060439 0.000149159 0.002164502 0.007248272 0.026073824 1 1 1 1.862998493 Vv:V_S 0.205062679 7.50E-09 up 7337 M344T380 344.0907275 344.0885812 344.0912 379.969 375.488 381.914 26 26 266701 512149.725 406209.8909 752717.1474 483491.6644 663992.91 526770.0618 245662.6712 175367.4653 172465.4064 183385.5389 156490.3306 137673.0171 176663.12 115565.3281 133470.3176 59807.56667 127578.4374 226768.5895 145189.5235 195476.7671 32247.91421 19365.73489 52973.18158 66902.668 54341.75188 52905.59854 [581][M]+ [M+H]+ 343.084 23 20 790 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Coenzyme;gamma-L-Glutamyl-L-cysteinyl-beta-alanine;S-Methyl;Zaleplon C04628;C04544;C11347;C07484
M344T408 2.87034275 0.000113129 0.002164502 0.006456599 0.026073824 1 1 1 1.562487268 Vv:V_S 0.591100486 0.094344337 up 7332 M344T408 343.996557 343.9866981 343.9986665 408.0545 406.554 415.435 20 19 2964 8056.466687 3762.7776 3708.27916 7595.5635 9175.379048 6706.908 6097.341217 7622.940491 4031.528278 2453.533333 2088.1 6413.58 9239.745882 1091.88 7254.2494 7254.488 8474.903846 7454.979923 7475.738667 5462.218412 1305.803333 2717.893456 4052.004874 5288.613485 3986.538171 2708.978559 [M+CH3COO+2H]+ 282.967 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M344T409 2.416452809 0.005417775 0.008658009 0.046440843 0.055991313 0.944444444 0.777777778 1 1.165111414 Vv:V_S 0.371242328 1.56E-08 up 7335 M344T409 344.032605 344.0298289 344.0436393 409.1285 405.581 427.598 22 18 3417 8190.20808 4164.577 3671.329635 8698.644118 8674.065714 13945.12807 5883.9935 7730.511905 6699.163644 5334.237619 3365.92125 4171.52 10237.55455 4274.222727 11543.59474 7521.578125 10267.61656 10216.06688 11603.80191 6035.242667 5620.595245 2389.804679 4012.096313 5524.542609 4399.297222 3261.145396 [M+2Na-H]+ 299.067 16 5 234 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Phosphamidon C18689
M345T140 4.954712161 0.003116135 0.002164502 0.033766265 0.026073824 1 1 1 2.30474529 Vv:V_S 0.846410583 0.147174235 up 7371 M345T140 345.0160205 345.0140336 345.017319 140.1815 126.96 151.792 26 21 7679 66862.6124 61882.4713 41447.61714 33008.44615 93657.15512 40783.1242 61081.98119 20390.5695 20709.1215 10520.14043 9999.683857 25221.11591 16181.685 1476.2445 14069.09153 4948.665118 10500.64038 47883.58082 29969.32109 9151.918696 4818.391248 4978.702551 1309.057333 3942.066218 4155.282532 5563.076957 [M+2K-H]+ 268.103 140 5 86 TRUE FALSE 0 0 1 0 - - - - - - 1 3'-azido-3'-deoxythymidine CPD-15110 1 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole C11571
M345T305 6.658431411 0.000852428 0.002164502 0.016957686 0.026073824 1 1 1 2.460465549 Vv:V_S 0.363425324 0.022361799 up 7361 M345T305 344.5882489 344.5866415 344.5997304 305.262 302.843 322.246 21 20 16404 80670.03458 70330.87286 140369.3803 48874.12771 52453.89852 67908.9745 28933.51825 23922.73425 18922.82467 14850.20013 14264.98826 15755.3984 15596.79681 6895.059931 3984.253846 4360.932121 20497.81333 32490.98619 6677.579535 9832.47048 9718.890167 5403.177141 1199.214333 5945.386135 4877.606246 2648.046077 [582][M+1]2+ 50 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M345T380 5.241837107 1.16E-05 0.002164502 0.003099433 0.026073824 1 1 1 1.995513287 Vv:V_S 0.225864015 1.44E-07 up 7376 M345T380 345.093471 345.0913502 345.0990061 379.971 374.826 382.494 26 26 55706 78287.88 65123.811 128858.8992 80489.77465 113166.9175 94994.51378 43732.674 30024.693 27526.9015 35922.205 26526.08 20776.25274 31170.39375 23677.66687 25119.26059 13752.58925 23672.11894 38357.82 28707.31125 36483.218 7144.956857 10221.85352 13793.97526 12523.26818 9109.075 10111.51565 [581][M+1]+ 23 0 0 FALSE FALSE 0 0 1 0 - - - - - - 11 8-hydroxy-salvigenin;nevadensin;(S)-usnate;caffeoyl-4'-hydroxyphenyllactate;3,7,4'-trimethylquercetin;4-coumaroyl-3',4'-dihydroxyphenyllactate;robustaquinone H;1,4-dihydroxy-6,7,8-trimethoxy-2-methylanthraquinone;3',4',5'-O-trimethyltricetin;homoglutathione;S-methylglutathione CPD-15476;CPD-15468;CPD-7411;CPD-6979;CPD-10510;CPD-6978;CPD-9622;CPD-9632;CPD-12573;CPD-211;S-METHYLGLUTATHIONE 11 3,7,4'-Tri-O-methylquercetin;Cirsilineol;Eupatilin;(-)-Usnic;Nevadensin;Pachypodol;Santin;Tambulin;Xanthomicrol;Obtusin;3',4',5'-O-Trimethyltricetin C04444;C10032;C10040;C10101;C10111;C10117;C10180;C10189;C14476;C17040;C19807
M345T416 0.406151696 0.002129616 0.002164502 0.027304133 0.026073824 1 1 1 1.624869546 Vv:V_S 0.548564872 0.182971263 down 7380 M345T416 345.1293274 345.1262451 345.1395556 416.047 411.279 423.034 19 19 6424 13408 21928.32738 10723.3875 7707.215385 11030.4375 13676.0295 9555.31845 24010.69614 16725.44824 25489.64725 29666.87484 10822.6998 7174.611273 37266.24448 12518.42066 11218.46686 16842.14792 7936.905556 5993.893645 10807.58471 19984.49421 25691.897 38791.63095 43003.75877 11560.9 43650.93768 [M+H]+ 344.128 14 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Calaxin;Deoxyelephantopin;Echinone;2,3-Dihydro-2-(4-methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one C09353;C09388;C10338;C15118
M345T479 0.238830705 0.001899946 0.004329004 0.026095405 0.037313859 0.972222222 0.833333333 1 1.460465668 Vv:V_S 0.540887448 2.69E-08 down 7372 M345T479 345.029406 345.0245651 345.0306848 479.05 464.475 493.96 31 26 7499 9500.937469 5035.134696 5036.971429 12927.68317 12551.49783 16027.37836 37433.368 36410.25952 32817.5616 36423.59764 77542.2703 80362.02098 16883.73131 26999.29615 8550.11936 5024.989792 4735.002115 8663.448387 3286.336842 7699.40517 45480.57987 45414.39818 77228.35777 31333.18326 31978.7475 40189.75811 [M+2Na-H]+ 300.048 [M+Na]+ 322.038 120 2 133 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M346T380 3.136583832 1.39E-05 0.002164502 0.003303057 0.026073824 1 1 1 1.754221525 Vv:V_S 0.269967921 0.246504168 up 7411 M346T380 346.0868986 346.0780629 346.091816 379.819 376.673 395.901 25 23 13328 25543.48538 20972.60044 39273.83347 30077.24 36728.3648 31779.185 15076.03115 13516.278 9605.247615 12674.508 6950.435556 7794.360909 12501.84615 7807.984769 8548.476 4910.64 8730.5638 10178.25557 7018.166 10646.762 6530.37764 7532.94566 5369.686414 3681.638 5829.67875 9653.429507 [581][M+2]+ 23 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 thiamine phosphate THIAMINE-P 4 Thiamin;Cusparine;Rutacridone;LY C01081;C10655;C10738;C15195
M346T45 0.164522499 0.000675156 0.002164502 0.015235716 0.026073824 1 1 1 1.954685349 Vv:V_S 0.505197146 0.103624059 down 7424 M346T45 346.1544955 346.1531965 346.1660312 44.538 41.608 65.43 17 17 4118 4134.725913 5148.6939 8965.1075 4625.760933 8296.191643 4553.135294 4745.886667 4420.946394 2168.348 2082.9 3369.002611 1252.832 782.1146667 3280.572076 12894.01988 5455.032663 5546.763056 17066.78471 3335.741571 11939.48648 1075.0636 10059.97694 5814.638479 901.2205714 9199.912512 10269.81214 [590][M+1]+ 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Benztropine C06846
M346T459 0.31157357 0.000799905 0.002164502 0.0164127 0.026073824 1 1 1 1.25005126 Vv:V_S 0.670131113 6.44E-08 down 7404 M346T459 345.9674475 345.9655504 345.9703135 458.695 446.566 466.316 13 13 18454 3614.116898 4594.722843 7439.841736 3737.554162 3865.919713 4697.395741 3188.407333 44859.7085 33418.56533 25871.43176 24738.27353 22253.60778 5426.244 9652.08 4641.084074 10685.25525 6123.146371 3879.547874 4180.183622 4945.367502 63246.81943 69604.22947 29653.54941 62739.84 14404.2075 30718.72 [M+Na]+ 322.974 [M+H]+ 344.956 80 1 207 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M346T475 4.195799308 0.000713878 0.004329004 0.015629538 0.037313859 0.972222222 0.833333333 1 2.117138918 Vv:V_S 0.66880898 2.72E-08 up 7408 M346T475 346.0284805 346.0266529 346.0390685 475.478 468.009 485.407 16 16 3078 4305.42275 2377.1793 3942.122904 5222.122273 6995.319824 6383.884308 11024.41976 16697.371 14766.87352 16997.87035 11615.09961 7375.368846 41105.59855 8809.827813 4072.738898 4411.967629 3331.276245 2676.7375 3007.470048 3915.387236 14871.58225 18200.11 17896.93336 15240.06312 12246.54154 19245.02768 [M+H]+ 345.017 [M+H-2H2O]+ 381.046 115 4 242 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 F5231 C11097
M346T477 2.669099914 0.000390316 0.002164502 0.01148017 0.026073824 1 1 1 1.829922074 Vv:V_S 0.190580578 4.74E-09 up 7419 M346T477 346.124962 346.1229667 346.1300063 477.086 457.627 483.209 29 24 3460 10264.84455 8682.012632 12168.20606 9989.823111 7945.607875 9532.694737 13640.7775 11850.0975 10902.15 10933.34348 9832.755769 9421.879 9963.883222 6178.170909 2909.3205 2600.813688 6864.749381 3480.012632 3613.2885 4014.95985 7571.147059 8334.0505 11737.86492 8828.856762 22448.30466 9529.486235 120 2 77 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Omeprazole;Isofenphos;Acremoauxin C07324;C11002;C08468
M348T185 2.366489741 0.000209208 0.002164502 0.00866078 0.026073824 1 1 1 1.709413962 Vv:V_S 0.284626687 0.266198797 up 7493 M348T185 348.1109043 348.109671 348.112195 185.176 179.764 188.999 18 18 1435 5560.439559 7715.840818 6929.898857 5507.802 4705.266458 5414.855217 2877.504643 2995.0536 3327.379778 3543.3627 5422.0608 2916.261167 5367.075559 3735.868818 2716.368333 1792.503947 2563.077171 2958.21292 1588.875 3948.908875 4052.096077 4324.558942 6426.675865 4912.209189 5864.534087 5438.086291 129 0 0 FALSE FALSE 0 0 1 0 - - - - - - 9 5'-n-propylthioadenosine;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 5-N-PROPYLTHIOADENOSINE;345-TRIHYDROXY-37-DIMETHOXYFLAVONE;CPD-14948;CPD-14947;CPD-14946;CPD-12572;CPD-9615;CPD-9631;CPD-15473 10 Diacetylaminoazotoluene;Butenachlor;3,7-Di-O-methylquercetin;(+)-Bisdechlorogeodin;(-)-Bisdechlorogeodin;Cirsiliol;Tricin;Hildecarpin;Aflatoxin;Aurantio-obtusin C17380;C19045;C01265;C03036;C03040;C10033;C10193;C10424;C16754;C17670
M348T469 3.556778946 9.42E-05 0.002164502 0.005800711 0.026073824 1 1 1 1.978744795 Vv:V_S 0.244776803 0.205812553 up 7508 M348T469 348.1861604 348.178698 348.1917556 469.266 467.495 472.771 23 23 5053 11746.07053 27991.555 16304.29011 13082.04926 17280.71643 14589.83167 10552.8459 6749.808 5936.912903 5625.69 8343.001905 7073.402083 9593.584643 10263.55419 5332.057 4665.868286 8297.50925 4279.416261 2953.05603 4694.222238 6205.329 6046.776579 3443.183333 7203.986597 8181.067444 11007.51338 37 1 138 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M349T162 0.124733985 0.003215694 0.002164502 0.034369918 0.026073824 1 1 1 2.38645759 Vv:V_S 0.531860596 3.80E-08 down 7533 M349T162 349.0896367 349.0880476 349.0940093 161.933 153.223 173.034 17 15 23580 19999.4464 10764.1349 11276.92704 10092.55263 16744.0446 16424.12063 23037.33133 27850.35401 37898.09974 30768.92464 29938.272 85795.56351 33868.06554 32496.52926 224673.5704 136558.1461 46244.07074 65448.39167 24220.49143 154941.4843 9518.570476 8367.623201 10028.51031 11328.4048 9608.89721 10729.97778 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
M351T197 11.78071816 0.000151157 0.002164502 0.007313372 0.026073824 1 1 1 2.985530155 Vv:V_S 0.750326016 0.116825199 up 7599 M351T197 351.0960562 351.0948144 351.1021182 196.5575 190.864 199.756 16 16 19696 173916.1621 37431.19957 17581.0985 23063.38042 26371.403 118250.8846 87638.63396 56935.1524 19436.62527 19605.44304 15703.67183 36814.56332 29206.74386 7872.128445 7025.843968 5379.220685 12671.38743 9899.421053 3940.012632 10421.25474 14412.7581 6965.031464 15158.67506 8839.590637 9598.761344 12853.77467 [M+3Na-2H]+ 284.139 116 16 99 TRUE TRUE 0 0 1 0 - - - - - - 1 (+)-larreatricin CPD-14400 4 Allogibberic;16-Ketoestrone;alpha,alpha'-Diethyl-3,4,4'-stilbenetriol;(+)-Larreatricin C09061;C14441;C14740;C20430
M351T302 2.7699075 0.003505889 0.008658009 0.036365226 0.055991313 0.944444444 0.75 1 1.376273841 Vv:V_S 0.571593083 0.291518399 up 7589 M351T302 351.022831 351.0198769 351.0281591 302.2765 297.98 317.935 20 18 5004 29085.99016 25047.04 8881.216667 21804.41186 34203.26082 16145.94756 25174.92637 17388.76028 10307.74457 2767.4175 8849.331836 12599.63533 10859.2851 5906.595049 6401.603263 17535.67665 9155.998421 16734.25286 11721.4567 12696.2775 5026.204429 2568.258396 5105.390657 2984.076118 3535.281688 5423.870417 [M+2K-H]+ 274.099 17 1 57 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 2,3-Dihydrothienamycin C20820
M351T316 0.283572912 0.004945676 0.015151515 0.044205457 0.078198579 0.916666667 0.666666667 1 1.482826719 Vv:V_S 0.47510284 0.078888841 down 7598 M351T316 351.104305 351.0959187 351.10636 315.991 310.812 318.446 22 22 288762 3375.372 22086.512 23623.76617 9748.872 24239.23923 3352.3144 37584.52343 40868.36722 94275.9746 121809.4353 130226.096 50401.996 57473.72892 94335.57941 28700.54284 23698.54932 15455.88 29684.59888 6574.5344 30386.2 39385.38067 129937.8419 1034195.688 45451.692 1014798.56 437781.356 36 6 386 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 Penicillin;Penicillin;6-[2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,2-dihydro-7-hydroxy-9-methoxy-cyclopenta[c][1]benzopyran-3,4-dione;Anisatin;Paeonoside;Olanzapine C08126;C17404;C19590;C09294;C10717;C07322
M352T116 0.103805936 0.002648812 0.002164502 0.031086261 0.026073824 1 1 1 2.497249501 Vv:V_S 0.402352482 4.45E-07 down 7623 M352T116 351.9346827 351.9332659 351.936059 116.212 111.914 126.204 17 13 837 853.2638474 1536.052971 1767.273242 1313.446664 1148.38 517.0709454 433.76796 3214.98 3421.384414 2523.6 3827.692952 3075.484 2193.914299 2251.992783 2749.208938 9312.058472 1188.867333 1063.23 6227.224023 2914.546167 0 905.2842248 4852.502667 349.1578663 3489.628571 2398.056868 [M+K]+ 312.965 71 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M353T479 4.943451555 0.000482236 0.002164502 0.012625951 0.026073824 1 1 1 1.445724709 Vv:V_S 0.650209904 3.92E-08 up 7687 M353T479 353.4987014 353.4959559 353.5018953 478.743 475.876 489.451 14 13 3445 539.0388211 363.387552 255.6196249 997.7527084 1015.575121 1013.224877 4446.17745 3842.874286 8068.191568 9847.482937 7420.571364 14010.72471 17574 1463.992641 797.2341282 264.5967712 243.496957 242.8790655 229.0962245 447.7806117 25923.376 25825.43338 4105.380889 6315.679882 4020.631579 12472.46239 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M353T482 6.150433392 0.00401385 0.008658009 0.039292952 0.055991313 0.944444444 0.777777778 1 2.385289683 Vv:V_S 0.519934759 0.154076699 up 7659 M353T482 353.006309 353.0025342 353.0144741 482.012 474.856 494.637 14 14 2094 1778.628182 1046.794737 3759.960286 8195.388267 7493.282718 4171.842169 7041.22575 5333.766176 6553.598357 3382.6749 2351.61 4615.787222 10413.29459 11658.54208 1963.368431 2763.673516 3044.88412 1528.088031 427.445625 1290.853846 17170.19656 14291.55604 12232.81735 7611.904869 8979.915777 11118.09963 [M+H-H20]+ 370.01 131 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 D-glycero-β-D-manno-heptose 1,7-bisphosphate;D-sedoheptulose-1,7-bisphosphate D-BETA-D-HEPTOSE-17-DIPHOSPHATE;D-SEDOHEPTULOSE-1-7-P2 3 Sedoheptulose;D-glycero-beta-D-manno-Heptose;D-glycero-alpha-D-manno-Heptose C00447;C11472;C19879
M354T309 2.619786806 0.005538122 0.015151515 0.04704603 0.078198579 0.916666667 0.693055556 1 1.483938462 Vv:V_S 0.367932828 0.264843792 up 7689 M354T309 353.5930589 353.5895291 353.5957277 308.604 305.673 315.275 20 20 10594 55043.16658 73436.80865 71897.49233 36096.92855 34253.85158 38672.36857 17079.69564 21896.58514 20265.0351 15759.65867 17036.61348 6856.478571 14146.51657 6620.086265 16571.10295 6550.609706 13748.427 27567.56455 4650.281667 15110.06467 9883.111619 4799.221071 3607.066681 6024.801307 3745.403296 6478.117877 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M355T30 0.339301829 0.004190545 0.004329004 0.040416935 0.037313859 0.972222222 0.833333333 1 1.52900952 Vv:V_S 0.134132021 0.123656684 down 7744 M355T30 355.1895925 355.1880861 355.1932604 30.292 28.261 39.856 17 15 5962 1994.610476 3266.949471 3005.375099 3028.400325 2745.947222 1788.105455 7194.286 9124.92 6005.244826 8490.228 9065 8049.470968 7815.837889 6991.1838 9919.519361 9345.015236 4155.0728 4935.669066 9938.86445 3513.309223 14830.04775 12066.195 23191.70605 6337.986667 23600.79637 18830.29333 1 0 0 FALSE FALSE 0 0 1 0 - - - - - - 6 capsiconiate;carnosate;gibberellin A12;diprenylphlorisobutyrophenone;kauralexin B2;gibberellin A14-aldehyde CPD-10356;CPD-18103;CPD1F-95;CPD-7107;CPD-13543;CPD-6227 12 Tephrowatsin;3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic;Callicarpone;7beta,12alpha-Dihydroxykaurenolide;Marrubiin;Premarrubiin;Gibberellin;Gibberellin;Gibberellin;17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one;13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan-17-oic;5,6-Epoxy-18R-HEPE C09970;C15030;C09067;C09081;C09128;C09177;C11853;C11857;C11905;C15068;C15459;C18175
M356T29 0.398119987 0.000338035 0.004329004 0.010841937 0.037313859 0.972222222 0.888888889 1 1.085061346 Vv:V_S 0.530391327 0.20042929 down 7761 M356T29 356.0693587 356.0683534 356.0717729 28.726 27.338 31.569 17 17 40213 13662.68874 10996.86343 13957.78263 10549.825 8579.979538 12616.8339 4919.036667 18620.4504 17274.30509 18467.74529 17697.47122 7501.974316 4435.493231 7855.75 11631.87993 14703.86667 9390.373333 10179.588 11363.72192 10990.27684 85339.23859 4199.937692 129329.0476 98937.01206 114590.6733 102681.3941 [M+H]+ 355.063 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M358T252 4.256329191 0.001371448 0.002164502 0.022209521 0.026073824 1 1 1 2.218563085 Vv:V_S 0.064953146 0.052690401 up 7836 M358T252 358.1490085 358.1456712 358.1540256 251.7545 234.572 263.461 32 25 16626 71784.04876 50737.15114 86239.83818 37755.69253 46843.66077 39315.31125 29735.83942 26333.1648 24726.715 27167.1903 24863.78432 27325.0146 24313.86667 23189.43589 13248.87429 15616.99657 20480.57272 3689.4 3732.213571 15568.04333 4769.684 15537.56982 40730.78675 23838.78145 12032.61053 14466.741 100 7 127 TRUE FALSE 0 0 1 0 - - - - - - 2 isopentenyl adenosine;coniferaldehyde glucoside CPD-4207;CPD-81 4 9-Thiocyanato-androst-4-ene-3,11,17-trione;Bakankoside;Validoxylamine;Isopentenyl C14917;C09914;C17700;C16427
M360T240 5.957731038 7.70E-05 0.002164502 0.005456922 0.026073824 1 1 1 2.08842076 Vv:V_S 0.458226037 0.18151672 up 7898 M360T240 360.1077159 360.1056959 360.1113852 240.133 229.834 260.144 17 16 3667 11490.39615 21154.34947 18329.52 23235.67069 13472.58 33900.614 24187.53909 20553.54556 23617.96416 14440.77521 4465.66125 5908.776129 18542.88372 20669.63075 12049.44579 9745.949776 6037.2 12303.65307 9025.844696 13772.28735 12920.4643 12307.94443 9531.388913 14965.89789 4317.86375 5960.388667 [M+K]+ 321.144 [M+Na]+ 337.116 65 1 61 TRUE FALSE 0 0 1 0 - - - - - - 5 indole-3-acetyl-N-β-D-glucose;indole-3-acetyl-β-4-D-glucose;indole-3-acetyl-β-1-D-glucose;indol-3-yl-acetyl-myo-inositol;indole-3-acetyl-β-6-D-glucose CPD-9567;INDOLE-3-ACETYL-BETA-4-D-GLUCOSE;CPD-1102;CPD-165;INDOLE-3-ACETYL-BETA-6-D-GLUCOSE 3 Salbostatin;Indole-3-acetyl-myo-inositol;Indole-3-acetyl-beta-1-D-glucoside C17698;C03868;C04197
M360T301 2.831211035 0.002792092 0.008658009 0.031808741 0.055991313 0.944444444 0.75 1 1.483636597 Vv:V_S 0.265558261 0.273737297 up 7892 M360T301 360.0679861 360.0656921 360.075456 301.296 298.941 319.481 27 24 18149 64310.09059 40371.09667 92047.682 52295.13323 71251.43216 25348.1865 20418.58385 6488.736632 18559.25867 16920.156 18726.0707 20820.52407 19340.1793 18663.31425 16259.1 13577.6702 11918.74885 34983.4053 12189.90173 36314.264 28730.79645 24000.17496 7343.084455 18646.34992 4864 11486.50792 [M+Na]+ 337.081 17 5 86 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M360T467 2.503261205 0.002715102 0.008658009 0.031413597 0.055991313 0.944444444 0.75 1 1.500721475 Vv:V_S 0.576600734 0.103718364 up 7905 M360T467 360.1492239 360.1479055 360.150068 466.9415 464.029 473.169 20 20 34947 43090.69088 138999.4663 117818.88 139418.5 98210.79409 82581.2658 111648.4025 38995.557 31439.98687 46053.121 37506.49143 29193 25627.20627 47648.5956 31225.6 19804.38671 24530.95783 37722.34039 13730.87333 47579.567 35790.74293 26360.01309 42187.20722 38212.57555 41758.4804 37634.33143 [M+NH4]+ 342.115 64 14 566 TRUE TRUE 7 score{0.9743}adduct{(M+NH4)+}name{Sucrose}labid{S0033};score{0.902}adduct{(M+NH4)+}name{D-Maltose}labid{S0143};score{0.8964}adduct{(M+NH4)+}name{Cellobiose}labid{S0331};score{0.8785}adduct{(M+NH4)+}name{Trehalose}labid{S0313};score{0.8623}adduct{(M+NH4)+}name{Isomaltose}labid{S0341};score{0.8589}adduct{(M+NH4)+}name{4-O-.beta.-Galactopyranosyl-D-mannopyranose}labid{n01620};score{0.8364}adduct{(M+NH4)+}name{3.alpha.-Mannobiose}labid{n01632} 7 score{0.9735}adduct{(M+NH4)+}name{Sucrose}labid{S0033};score{0.8971}adduct{(M+NH4)+}name{D-Maltose}labid{S0143};score{0.895}adduct{(M+NH4)+}name{Cellobiose}labid{S0331};score{0.8779}adduct{(M+NH4)+}name{Trehalose}labid{S0313};score{0.8616}adduct{(M+NH4)+}name{Isomaltose}labid{S0341};score{0.8587}adduct{(M+NH4)+}name{4-O-.beta.-Galactopyranosyl-D-mannopyranose}labid{n01620};score{0.8363}adduct{(M+NH4)+}name{3.alpha.-Mannobiose}labid{n01632} 1 7 Sucrose;D-Maltose;Cellobiose;Trehalose;Isomaltose;4-O-.beta.-Galactopyranosyl-D-mannopyranose;3.alpha.-Mannobiose HMDB00258;HMDB00163;HMDB00055;HMDB00975;HMDB02923;-;- Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;-;- C00089;C00208;C06422;C01083;C00252;-;- 57-50-1;69-79-4;528-50-7;99-20-7;499-40-1;-;- 5988;10991489;10712;7427;439193;-;- 14 galactinol;α1,6-D mannobiose;melibiose;allolactose;fagopyritol A1;α,α-trehalose;nigerose;β-maltose;α-lactose;β-D-cellobiose;fagopyritol B1;α-maltose;sucrose;β-gentiobiose CPD-458;CPD-13935;MELIBIOSE;ALLOLACTOSE;CPD-8257;TREHALOSE;3-BETA-D-GLUCOSYLGLUCOSE;CPD-15717;Alpha-lactose;CELLOBIOSE;CPD-8253;ALPHA-MALTOSE;SUCROSE;CPD-3605 36 Sucrose;Cellobiose;Maltose;Lactose;Isomaltose;alpha-Maltose;alpha,alpha-Trehalose;alpha-D-Galactosyl-(1->3)-1D-myo-inositol;Nigerose;Inulobiose;Levanbiose;Mannobiose;Palatinose;beta-Lactose;beta-Maltose;Laminaribiose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(1,3)-D-mannose;alpha-D-Aldosyl;Epimelibiose;Melibiose;alpha-Cellobiose;beta-Cellobiose;Lactulose;Gentiobiose;Sophorose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Kojibiose;Maltulose;Melibiulose;Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Mannobiose;beta-1,2-Mannobiose C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236;C20861;C21336
M361T424 3.336391188 5.28E-05 0.002164502 0.004740242 0.026073824 1 1 1 1.944832598 Vv:V_S 0.248494041 3.25E-08 up 7937 M361T424 361.152615 361.1513181 361.1541862 424.352 422.31 425.544 19 19 7896 44652.19281 36674.93814 52763.04587 52099.98909 48155.50506 26901.33327 46431.1645 36141.39747 35053.72789 50081.79233 32919.88485 23298.45185 47652.99893 28811.08222 29074.125 27685.04008 21453.41959 37248.11842 20559.26255 28002.59409 62402.01759 20088.46434 45712.85024 39138.89285 38420.02064 41787.09514 [638][M+1]+ 20 1 255 TRUE TRUE 0 0 1 0 - - - - - - 1 7-deoxyloganate CPD-9981 3 7-Deoxyloganate;8-Epideoxyloganic;beta-Cyclopiazonate C11636;C11649;C02899
M361T461 0.368887056 0.001672161 0.002164502 0.024431861 0.026073824 1 1 1 1.007055917 Vv:V_S 0.479757577 1.27E-07 down 7914 M361T461 361.0068957 361.006202 361.007772 460.821 448.366 469.516 14 13 28971 961.2130981 2306.24176 2780.884798 1283.516059 1817.469012 1134.66286 2582.589 64257.72485 71805.0201 69892.04982 55791.36 46785.28716 28027.56065 49699.29412 3758.973975 3399.02687 3322.569193 3010.952675 4644.828694 3411.071603 129731.5595 158389.4653 92782.82526 21977.16517 68734.92737 95509.58547 [M+H]+ 359.995 54 9 169 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M362T467 2.540456587 0.003009141 0.008658009 0.033150643 0.055991313 0.944444444 0.75 1 1.418792157 Vv:V_S 0.450200783 4.54E-09 up 7962 M362T467 362.0964073 362.0954734 362.0980349 466.705 453.26 474.771 17 16 7860 4024.43322 19283.4488 8256.832941 14297.11956 14550.168 7146.862286 15607.95847 24106.674 31089.62325 34733.1027 30573.83368 9952.534222 16376.05 10988.43048 3130.883867 1654.474813 3218.950987 4475.983697 2306.329216 2900.054167 14694.30947 3379.330406 5335.588551 4953.169464 3280.69738 4159.397881 [643][M]2+ 64 1 15 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M363T302 6.045372088 0.000269354 0.002164502 0.009448646 0.026073824 1 1 1 2.120242302 Vv:V_S 0.689540101 0.070953253 up 7984 M363T302 362.5995587 362.598421 362.6051821 302.164 301.152 305.427 16 16 55695 62658.35592 143822.8055 84896.58081 147593.8425 120566.3381 164401.832 86936.05267 49615.60139 27286.014 26086.63565 16923.39838 35355.68846 28619.17983 6152.380861 18596.80581 21657.83066 53450.11763 54765.65647 47268.34637 20226.88422 5887.017 7849.334953 3547.108955 6217.364073 4008.010798 5399.012507 [M+Na]+ 339.604 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M363T31 0.248970295 0.006012878 0.015151515 0.049435952 0.078198579 0.916666667 0.666666667 1 1.960128598 Vv:V_S 0.222361044 0.177726604 down 8019 M363T31 363.3095247 363.3059212 363.3114297 30.769 28.096 33.04 19 19 5126 926.2125759 2706.408429 1107.547692 1082.746818 2632.455071 3431.279014 4166.071538 2674.5304 2496.780273 3574.369492 2167.987909 2559.045471 2567.10665 3337.968947 9504.409895 13441.248 5398.348667 5948.969091 8162.587158 1740.11925 4228.402273 9338.436923 6225.787333 8353.279211 11860.97615 9172.364762 [M+H]+ 362.302 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M363T379 0.185299743 8.47E-05 0.002164502 0.005551504 0.026073824 1 1 1 2.501689275 Vv:V_S 0.38891231 1.29E-07 down 7989 M363T379 363.0322863 363.0301743 363.0406588 379.097 360.925 390.674 27 24 4117 1419.55 5418.48 7253.436468 9021.62513 6573.442667 3420.06 7857.277826 4642.445429 5087.514471 7981.418355 11471.71468 7317.472458 4312.387778 4012.346071 7315.084944 11372.36429 13790.595 8434.890875 13691.88333 6799.542857 9244.965 6106.743917 5294.72 7157.933333 1301.288 6330.081846 [M+Na]+ 340.043 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M363T466 7.418674651 0.004971276 0.015151515 0.044278249 0.078198579 0.916666667 0.666666667 1 2.333931225 Vv:V_S 0.467884353 1.29E-08 up 7982 M363T466 362.5972581 362.5957002 362.5989543 466.478 449.561 475.699 13 13 2734 298.9806019 5972.788889 3418.500549 4761.694561 5636.23382 3109.68 5290.8589 5665.926 7975.027455 9488.523333 8233.431429 2813.994116 4402.378929 1996.035067 339.3636756 53.13542684 435.7201996 824.6812556 91.65301983 445.0884171 9370.250769 1593.569189 568.812 8628.01875 326.4630682 373.5058594 [643][M+1]2+ 64 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M363T467 2.328589699 0.001168575 0.002164502 0.020115566 0.026073824 1 1 1 1.389232993 Vv:V_S 0.210092379 1.54E-08 up 8015 M363T467 363.1874762 363.1851476 363.1974676 466.646 458.388 475.128 17 15 9569 9564.775978 15558.86 11581.60202 10629.03616 18919.93312 8778.969493 15412.4768 11764.70135 9083.979842 10415.69193 9513.732276 8163.291719 13786.21623 10019.63309 8229.774737 7640.49 8509.991882 9498.694618 5004.155172 3934.490824 34240.69579 32426.7285 3608.236 8458.288896 25433.31198 44527.1015 64 6 97 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M363T48 0.376634108 0.005378765 0.002164502 0.046226707 0.026073824 1 1 1 1.705767694 Vv:V_S 0.478787289 0.187245997 down 7997 M363T48 363.063301 363.0603527 363.0677691 47.5535 40.739 64.262 16 14 5727 4604.987917 4390.073904 1932 2911.050333 1219.05 3923.048218 1299.555133 1445.444 4391.984 6038.092512 5167.449687 4435.899195 3537.721875 6395.419811 3588.154116 4359.961692 8295.901216 4242.294 3654.024905 5356.8768 7638.433231 11256.15657 8562.399805 13143.55157 14977.37864 2714 89 1 88 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Asparenomycin;2,3-Dehydro-UWM6;Prazepam C17400;C18679;C07366
M365T242 3.599311185 0.001935473 0.002164502 0.026184767 0.026073824 1 1 1 1.450584646 Vv:V_S 0.230706222 7.71E-09 up 8050 M365T242 365.0274469 365.0257809 365.0284206 242.425 240.253 244.75 26 26 25403 51932.9232 57524.6131 176202.29 116218.1009 191204.52 63332.5735 64611.53208 44790.82368 40387.8806 39196.08 37224.2376 32142.5145 39023.7452 31854.65967 35325.05 26735.25 23146.24584 42322.64787 14717.533 37427.15609 20605.49733 5520.979313 4642.55 7331.885939 8850.6704 9110.435079 65 9 74 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Chloramphenicol;Sinapoyltartronate C03601;C02750
M365T316 4.370276045 4.72E-06 0.002164502 0.002522554 0.026073824 1 1 1 1.693249925 Vv:V_S 0.565087008 0.04623274 up 8052 M365T316 365.0385796 365.0370273 365.042603 315.608 302.652 322.997 25 23 14758 56234.71875 47112.99765 50204.2926 44810.772 69159.9465 55219.65074 52694.83483 42228.98471 23579.416 16757.4 10651.74 25441.64089 29357.66186 8194.624237 32580.744 32549.47667 44664.431 26914.6814 26707.48547 28139.50933 2265.8526 4629.77125 4399.12519 5583.105 5446.567829 3072.566364 [M+K]+ 326.076 36 2 344 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Miraxanthin-II;Jacareubin;Ophiopogonone;Dihydrosterigmatocystin C08555;C10074;C17471;C20445
M367T242 3.133041089 0.004049706 0.002164502 0.039512364 0.026073824 1 1 1 1.388004548 Vv:V_S 0.205244051 0.143882258 up 8119 M367T242 367.0253739 367.0241306 367.027094 242.392 238.964 244.164 24 24 12355 25138.425 27557.8548 89140.2703 58834.1472 87292.66778 29717.31724 30017.68417 19859.51826 19316.88409 20929.20538 17765.36964 17859.95372 17637.38708 15140.29664 16209.57591 16197.94596 9050.676771 18761.73587 7294.06724 17249.03227 9581.541579 4647.632578 2763.4725 4008.218501 3647.781429 4672.643322 65 2 93 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 L787257 C11719
M367T390 0.323742348 6.49E-06 0.002164502 0.002705119 0.026073824 1 1 1 1.562556478 Vv:V_S 0.360024888 5.96E-09 down 8121 M367T390 367.0445952 367.0424168 367.0545257 389.849 361.732 407.575 23 21 6493 5975.46 6653.934455 8032.793889 8442.417477 5645.477369 9093.34506 7733.628125 6806.484 6080.708063 6305.408692 8778.537955 9265.919391 1561.5805 8503.438667 3062.366667 3502.351833 11210.021 4590.550124 3012.44 7287.914 7806.17 5586.5416 29158.25027 10256.54 27269.24141 19212.47832 95 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-succinyl-5-enolpyruvoyl-6-hydroxy-3-cyclohexene-1-carboxylate CPD-9924 6 3,4,3'-Tri-O-methylellagic;Aflatoxin-M1-8,9-epoxide;Quizalofop;Bergenin;2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate;(E)-2-Methylgeranyl C10836;C19594;C18763;C09919;C16519;C20235
M368T284 0.241816986 1.02E-05 0.002164502 0.003089896 0.026073824 1 1 1 2.081899468 Vv:V_S 0.371176601 2.65E-08 down 8170 M368T284 368.2274619 368.2254195 368.2293542 283.872 282.081 293.076 14 14 2695 3471.752235 3623.007139 5633.778667 7554.666429 4383.162 5821.57463 4501.087684 3507.916 4457.905882 3949.160833 5818.924991 2755.285098 1335.9642 5362.205936 3902.896846 3155.205645 5141.445385 4649.79765 2108.608178 7523.439511 5999.152959 10832.92138 1048.092 3044.335502 4403.70205 3008.040874 43 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 N-acetyl-farnesylcysteine CPD-12592 0 - -
M368T302 15.06316978 0.000169101 0.002164502 0.007609531 0.026073824 1 1 1 2.72102487 Vv:V_S 0.508604838 0.137093175 up 8153 M368T302 368.0284348 368.0268566 368.0372747 301.938 297.952 319.579 23 18 41061 303238.8051 51996.20843 205368.9651 44371.9445 93072.44048 30711.70567 28286.95152 24636.93627 21378.01543 12530.73047 5244.905647 13115.05645 18350.79323 5733.969522 13595.14826 13791.35389 14502.98129 10834.53988 31637.70064 39382.825 12659.77087 6114.117184 4779.407684 13972.70758 3176.620735 9968.242928 [M+K]+ 329.063 17 6 175 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M369T276 2.899838359 0.000681353 0.002164502 0.01528753 0.026073824 1 1 1 1.450953713 Vv:V_S 0.630989794 0.198040066 up 8185 M369T276 369.0703965 369.0668458 369.0751761 275.93 256.662 279.026 26 23 10594 20169.5 13121.1495 18747.57867 26313.12889 30967.36 42434.72552 49563.6979 23023.1923 26916.15276 9695.072778 7174.0515 11634.24526 24188.68838 15314.65833 27324.77749 14381.653 18568.48261 19417.16571 27993.91131 28854.4649 11030.71697 43836.33232 16818.41557 11930.56846 19783.95265 6636.703846 [M+H-H20]+ 386.078 45 2 247 TRUE FALSE 0 0 1 0 - - - - - - 1 (7R)-7-(4-carboxybutanamido)cephalosporanate CPD-7270 1 (7R)-7-(4-Carboxybutanamido)cephalosporanate C15666
M369T383 0.240831237 0.001973978 0.002164502 0.026342863 0.026073824 1 1 1 2.226188571 Vv:V_S 0.337882187 2.30E-07 down 8201 M369T383 369.1883974 369.1782169 369.1917186 382.5865 372.908 400.785 18 16 1709 9704.718241 6233.867273 7559.595154 10436.30055 2367.54 2612.422 8772.325375 9711.862712 7413.702333 6791.307174 12392.41143 14546.55375 6038.215 6537.4155 5560.475556 10137.20552 9140.744082 7299.668137 7830.527069 9675.014933 8715.73425 9707.911933 11522.46274 10312.32775 18132.88444 6549.053846 [M+K]+ 330.226 23 1 17 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M370T318 0.421366534 0.005728125 0.015151515 0.048039801 0.078198579 0.916666667 0.666666667 1 1.256132023 Vv:V_S 0.510585336 0.091445311 down 8220 M370T318 370.2079129 370.2069511 370.2086825 318.301 315.232 320.645 26 26 90259 17571.03667 47663.02421 47442.2725 52153.66306 24062.75833 24479.04275 26325.44107 33271.64769 78421.11459 100227.5267 114309.25 48531.29853 40774.79778 87992.75321 30614.40125 24635.3685 63162.66 24329.57077 11170.236 44556.12909 102981.5963 350830.7742 27398.28889 148145.6427 102340.8812 110815.3638 [666][M]+ [M+Na]+ 347.215 25 6 352 TRUE FALSE 0 0 1 0 - - - - - - 1 senecionine N-oxide CPD-8987 0 - -
M371T278 2.712261215 5.44E-05 0.002164502 0.004766175 0.026073824 1 1 1 1.161880322 Vv:V_S 0.378521787 9.51E-08 up 8233 M371T278 371.0275818 371.0236419 371.0318634 277.657 260.513 279.957 15 14 3076 15678.37747 5675.146271 6060.936566 6281.723 5797.332 11714.92 7087.318333 2634.106 3382.506685 4625.258182 3389.81963 4045.804232 6107.327202 2424.536333 8125.382769 4372.241333 6423.971318 7948.417694 4400.977615 6441.5 1731.564274 798.8233643 181.0881958 2822.753055 0 789.7821835 [M+H]+ 370.017 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Transfluthrin C13410
M371T318 0.226287302 1.77E-05 0.002164502 0.003567584 0.026073824 1 1 1 2.065985131 Vv:V_S 0.585092581 9.83E-08 down 8252 M371T318 371.2104674 371.2089901 371.2118101 318.153 314.592 320.236 23 23 20088 4194.518188 8666.728889 6095.706 10405.7928 3653.778333 4034.654545 3503.6814 7955.859333 16981.8732 18788.1246 22325.87833 7378.986 5243.443556 17585.925 4776.283125 5919.0768 13903.89 6144.812777 3792.964023 10318.31167 21456.02581 70007.96176 5426.925444 35090.72 19542.03143 24291.37314 [666][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Fortimicin C17972
M373T162 2.579090147 0.002166349 0.008658009 0.027592575 0.055991313 0.944444444 0.777777778 1 1.038180735 Vv:V_S 0.087704453 0.053266979 up 8309 M373T162 373.1823972 373.1810115 373.1868207 161.501 154.479 167.808 26 25 64544 59051.74516 26731.42681 17956.193 36077.84552 30612.65131 33230.82546 263882.7378 303694.6803 251027.7486 294375.7558 285098.3086 317656.9043 311594.0339 258259.2837 15335.04722 17466.05189 21095.199 6969.1875 5910.9165 9874.81716 265894.2425 193360.9918 209304.0261 723469.3767 338431.9096 389119.3966 [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
M373T302 4.384720087 0.001774223 0.002164502 0.025162286 0.026073824 1 1 1 1.632164154 Vv:V_S 0.820151107 7.53E-08 up 8296 M373T302 373.0701617 373.0624132 373.0729121 302.281 299.815 321.378 25 23 50990 63251.11873 98051.15059 35517.89085 97075.19006 140631.5671 155194.3323 204861.0216 139026.3819 58923.63821 35855.09475 25471.06944 73137.42517 72964.26085 8590.752 53622.58936 62825.577 78965.10918 78986.326 74204.7538 41480.02857 30843.63029 3668.7146 2775.87 3158.585182 13008.01627 11894.69464 [673][M]+ 17 15 229 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 6 Alteichin;Tetracenomycin;Byakangelicin;Glutathione;Fagaridine;Worenine C10295;C12377;C09141;C14874;C09430;C17083
M373T318 0.204209959 0.001044385 0.002164502 0.018970778 0.026073824 1 1 1 2.085574796 Vv:V_S 0.5059086 0.114227236 down 8319 M373T318 373.2799864 373.2781372 373.281119 317.662 312.602 321.427 21 21 14525 6737.667729 4380.8016 7981.458722 10630.62277 7943.76 4499.305548 5477.076267 11536.72433 33258.57204 30735.10135 37150.39548 18539.33979 16351.16667 28297.52762 14269.23522 22480.26146 31127.39273 8689.241669 4461.284783 26050.6242 40751.03764 79721.205 29432.1436 49302.12792 36583.9265 22886.12 25 1 372 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M373T397 2.433672534 0.005562631 0.008658009 0.047186044 0.055991313 0.944444444 0.804166667 1 1.061104013 Vv:V_S 0.247784995 2.31E-06 up 8291 M373T397 373.0135253 373.0111778 373.0150805 397.1915 394.301 402.807 22 20 6835 27268.512 43230.8 23418.30786 44342.00548 45260.83007 31680.06818 22280.61107 23768.48178 19729.44021 12980.86 10586.268 21440.17071 22776.71506 17232.75491 23895.73063 46867.54615 22368.39074 26394.13069 23710.44696 17136.43368 5328.605431 4169.112894 2713.496986 8577.233735 4291.054507 3795.705625 [M+H-2H2O]+ 408.014 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M373T447 0.361379249 0.001193406 0.002164502 0.020417938 0.026073824 1 1 1 1.592769978 Vv:V_S 0.319898129 0.219751536 down 8310 M373T447 373.1821448 373.1748652 373.1834066 447.3935 444.959 462.02 24 18 7219 6801.977368 6877.853571 9442.765683 5147.999427 5379.902824 4883.303737 10976.27891 9911.728 6157.223368 4665.219286 9091.727812 4704.064063 5559.032778 7317.195789 16374.19789 10113.51 15337.70333 27685.09421 7585.83 13465.155 8495.081739 6553.599399 7700.228278 8145.556641 14851.4809 11388.51171 [M+Na]+ 350.186 28 5 244 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Phenothrin C14387
M374T302 2.148835213 0.000587785 0.002164502 0.014204936 0.026073824 1 1 1 1.216755355 Vv:V_S 0.532063175 0.106407974 up 8327 M374T302 374.073545 374.0713175 374.0748394 302.164 300.835 304.026 14 14 10252 32445.26115 20324.57394 16221.79526 27529.8576 31218.9948 30090.84693 41363.27576 27274.88381 16693.54267 9636.64695 12647.54517 15688.95158 19800.6483 10077.54362 17061.35064 12733.78586 24118.21674 14633.02636 22436.11938 15384.7197 4284.645091 8802.790955 7425.81525 10508.78286 10379.52292 10432.82207 [673][M+1]+ 17 1 84 TRUE TRUE 2 score{0.8884}adduct{(M-2H+3K)+}name{Leu-Lys}labid{n01125};score{0.8538}adduct{(M-2H+3K)+}name{Ile-Lys}labid{n01123} 0 1 2 Leu-Lys;Ile-Lys -;- Organic acids and derivatives;Organic acids and derivatives -;- -;- -;- 0 - - 6 Sulpyrine;Trifluralin;Benfluralin;Mitomycin;7-Demethylmitomycin;Y C13229;C14343;C21273;C21162;C21163;C14838
M374T318 4.408883502 0.006034745 0.002164502 0.049581062 0.026073824 1 1 1 2.117115921 Vv:V_S 0.513629428 0.188031677 up 8330 M374T318 374.1134149 374.1104315 374.1182796 317.7285 303.168 320.896 18 18 7860 21865.11508 7620.990588 48164.08608 22146.72222 13486.31818 18145.7902 27970.03991 17400.7545 13433.77894 13358.38833 4616.712 15199.14 27238.2558 7595.0839 10732.99938 10872.30658 25630.23796 19744.66318 4576.1177 36120.6973 35382.4084 12172.72235 11773.64221 27469.21073 22669.67023 16064.87297 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Violaceinic;Oxycodone C21135;C08026
M374T396 0.090681045 0.000436265 0.002164502 0.01215442 0.026073824 1 1 1 2.549705566 Vv:V_S 0.47506068 1.91E-08 down 8346 M374T396 374.2386289 374.2366414 374.2401554 395.887 386.423 403.363 29 23 6151 10835.02757 10507.56483 11134.20185 10648.07526 15014.92133 11546.62385 10381.487 11393.27993 8817.131625 12480.52941 19364.65466 15573.77259 1654.3865 8753.945455 22990.22433 15742.82474 18223.9185 9000.898 8987.540237 15025.21588 20409.38583 20921.01853 32210.01499 15759.67381 7843.54865 10890.4125 18 5 54 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M374T404 2.020547701 0.001959648 0.004329004 0.026270899 0.037313859 0.972222222 0.833333333 1 1.190396198 Vv:V_S 0.189396826 0.19025353 up 8336 M374T404 374.1544945 374.1532632 374.1628785 403.932 402.013 423.997 26 26 6403 28405.61325 18811.32658 17474.375 10686.375 20714.2502 21825.333 10420.59375 12225.8084 17174.63589 13454.748 11991.62231 9934.061818 14767.72791 12389.49214 9440.512118 9109.76 10368.70118 11207.6949 4390.335833 10681.8237 3419.64 12321.29878 4498.511375 8266.48 12843.00587 13528.8063 112 1 48 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 8 Anacrotine;Angularine;Jacobine;Retrorsine;Usaramine;Senecionine;Lobelanine;Pioglitazone C10277;C10279;C10339;C10364;C10413;C15612;C10157;C07675
M374T441 3.379276038 0.002239459 0.002164502 0.028128698 0.026073824 1 1 1 1.819025611 Vv:V_S 0.471120128 9.77E-08 up 8335 M374T441 374.1544329 374.1523433 374.156813 441.17 436.116 443.457 18 18 3759 6536.5056 3745.252714 10314.79591 10489.58245 3942.656842 4402.08375 13918.64367 6564.504857 5721.7104 8268.26 5188.874353 3806.107941 12474.24724 13796.05641 4656.217714 3766.479333 5317.002235 5103.279375 5609.604321 7396.961706 11197.08621 12067.58224 26362.03968 7893.343895 7883.5195 27727.42687 [M+CH3CN+H]+ 332.127 96 1 58 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M375T453 0.252458039 0.00059859 0.004329004 0.014304122 0.037313859 0.972222222 0.833333333 1 2.055390581 Vv:V_S 0.420523352 1.14E-08 down 8372 M375T453 375.1300902 375.1259058 375.1362711 452.935 448.668 470.349 13 13 1779 3817.945625 5938.497105 4212.425609 15230.08229 8098.911896 6593.0754 7105.21697 7195.169553 5106.5892 4891.5025 7647.456404 6544.600853 1663.895444 10668.40422 4726.178162 8234.292409 4639.910375 3851.488403 5207.172745 5117.263059 8748.060716 7767.444433 6492.088882 9315.60955 7117.126256 8656.331474 [678][M+1]+ 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 feruloylserotonin CPD-8935 6 Secologanate;Swertiamarin;Geniposidic;Gardoside;Estra-1,3,5(10)-triene-3,17beta-diol;Deacetoxycephalosporin C01957;C09800;C11673;C16963;C15424;C06565
M376T300 6.061656307 4.33E-05 0.002164502 0.00450891 0.026073824 1 1 1 1.938609511 Vv:V_S 0.77092966 3.21E-08 up 8394 M376T300 376.045671 376.0428965 376.0465719 300.494 298.592 304.725 22 22 108239 244264.8756 186029.704 236566.7127 144566.5671 409256.2603 176134.1276 225876.2931 148939.3575 78758.04643 60955.8656 40698.22216 68679.20614 65621.68986 6748.917 57152.7525 53030.92725 49346.08778 153625.621 77220.35088 146749.8722 24435.17778 3669.509203 2025.375607 3899.817 3185.505318 4202.32882 [681][M]+ [M+K]+ 337.081 17 14 249 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M376T380 2.045623872 0.000141129 0.002164502 0.007214126 0.026073824 1 1 1 1.238676341 Vv:V_S 0.092384104 2.49E-09 up 8398 M376T380 376.0993116 376.0956466 376.1014813 379.8025 376.107 395.887 24 23 12986 15956.19588 17923.56462 13520.5475 11328.84595 11506.16376 12462.09819 39247.71776 37653.76135 37334.00633 36661.30222 34327.79333 28147.67786 38335.55065 33406.83474 7726.805438 4841.817 9293.904812 6568.415721 5864.883921 7160.496 36304.48286 39225.46923 26449.02 16471.08158 35901.05647 28329.21 [M+CH3CN+Na]+ 312.083 23 6 29 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M377T257 8.184549152 1.40E-05 0.002164502 0.003303057 0.026073824 1 1 1 2.780791982 Vv:V_S 0.137598697 7.05E-09 up 8442 M377T257 377.1418882 377.1391508 377.1453863 256.662 240.054 274.641 27 24 18001 57982.17456 106766.2243 157155.146 65540.22723 140609.1696 60459.09444 72417.67125 53308.52718 53891.10851 55195.94151 50738.04283 55868.35808 68101.61886 47210.93067 12350.75508 19892.69553 24709.49959 10130.67143 8033.930587 14071.359 20541.917 18225.42895 42680.45678 99735.45749 35113.06217 53134.589 [685][M]+ [M+Na]+ 354.152 63 13 47 TRUE FALSE 0 0 1 0 - - - - - - 2 loganate;riboflavin LOGANATE;RIBOFLAVIN 6 Loganate;7-Epiloganic;Propiomazine;Riboflavin;Benzyl;Quinoline-3-carboxamides C01512;C11661;C07384;C00255;C00915;C11694
M377T301 2.344614482 0.000156882 0.002164502 0.007407468 0.026073824 1 1 1 1.325637923 Vv:V_S 0.517403951 0.117363967 up 8426 M377T301 377.0485938 377.0453859 377.059073 301.398 299.253 307.93 19 19 16812 51430.4121 32788.78576 39271.916 30161.46286 63766.14532 35358.3225 41234.48083 38306.83069 19419.4193 13938.00329 11461.4997 13659.94667 16582.68095 16984.18024 27514.52109 17556.85062 16578.69928 29916.864 18071.58127 32384.626 44178.09906 21761.88782 18371.91938 16653.71623 25827.10963 21988.51396 [681][M+1]+ 17 7 45 TRUE TRUE 0 0 1 0 - - - - - - 1 5-amino-6-(5-phospho-D-ribosylamino)uracil CPD-602 5 Phenolsulfonphthalein;5-Amino-6-(5'-phosphoribosylamino)uracil;2-Caffeoylisocitrate;Inabenfide;L-Ascorbic C12600;C01268;C02927;C10942;C18339
M377T321 0.286510442 0.001846981 0.004329004 0.025759139 0.037313859 0.972222222 0.874305556 1 1.610377774 Vv:V_S 0.338764528 5.78E-09 down 8433 M377T321 377.0830469 377.079849 377.085777 321.022 308.865 323.606 19 19 46089 8369.725 12320.048 13497.13421 6129.5424 5755.307667 21205.23506 19442.37369 16718.78222 14875.60671 17701.88829 26163.96136 19189.32381 6898.296 12133.20789 5649.05375 12647.49503 12021.03393 16758.80926 3711.33 18452.19069 30000.18626 28990.41284 148145.1173 29888.55527 34253.98711 36300.71524 25 5 156 TRUE FALSE 0 0 1 0 - - - - - - 3 scopolin;trans-5-O-caffeoyl-D-quinate;(E)-1-(glycylcystein-S-yl)-6-(methylthio)-hexylhydroximate SCOPOLIN;CAFFEOYLQUINATE;CPD-12397 4 Chlorogenate;Scopolin;Biflorin;Neochlorogenic C00852;C01527;C08996;C17147
M379T348 0.350442931 0.004007125 0.015151515 0.039266052 0.078198579 0.916666667 0.666666667 1 1.418415179 Vv:V_S 0.227892994 0.122728982 down 8496 M379T348 379.0772919 379.0753532 379.0799569 347.611 339.987 350.097 17 17 16404 3723.44135 2570.92897 4058.363754 2259.147073 2354.8368 3091.452246 13267.38475 12441.85 16152.92044 16230.15267 16410.7737 7882.065 12211.71632 16344.695 9147.297143 2500.975326 6630.585 10532.92894 7038.423467 4425.411983 14572.65333 7220.246 45179.17267 6541.381836 55344.95 35556.325 119 7 67 TRUE TRUE 0 0 1 0 - - - - - - 1 coniferaldehyde glucoside CPD-81 4 Ritipenem;Sulindac;Tetracenomycin;Fridamycin C14295;C01531;C12372;C12451
M380T397_1 0.470901035 0.005031867 0.004329004 0.044547933 0.037313859 0.972222222 0.833333333 1 1.299951596 Vv:V_S 0.444724406 1.10E-07 down 8525 M380T397_1 380.0942724 380.0928618 380.0952145 397.363 388.293 410.57 28 26 12986 36263.56413 34286.89677 41034.94725 22869.55857 50231.304 24779.37778 27382.73832 23433.43653 45423.05171 19577.571 27062.83511 47117.75806 19597.20353 56431.45983 24232 23352.92 34120.0755 27315.8925 29803.79443 20741.52076 61138.68 59267.34 8363.725333 35113.606 18009.97324 30215.41242 [M+K]+ 341.126 18 2 36 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Cassythine C09380
M380T99 3.69437306 0.00341427 0.002164502 0.035791937 0.026073824 1 1 1 1.747518434 Vv:V_S 0.136196449 0.122090304 up 8530 M380T99 380.1391258 380.1349072 380.1417915 99.4585 92.467 105.481 16 16 4535 21315.47033 7982.110608 18773.66565 11905.62445 16306.07681 38238.03401 38673.285 30678.94012 35647.43391 44830.74211 32571.2358 30552.32131 33402.80366 36338.75626 1268.054857 6499.03544 4753.398421 6234.715077 4828.482719 3261.2712 50374.9695 84307.70296 54101.14792 44899.94313 38006.0163 44514.00617 [689][M+1]+ 88 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 chelirubine CPD-9893 2 Fluotrimazole;Chelirubine C18939;C06327
M382T211 4.8389521 2.19E-05 0.002164502 0.003677091 0.026073824 1 1 1 2.307968757 Vv:V_S 0.130493043 0.130378799 up 8593 M382T211 382.1155461 382.1132256 382.1173182 211.3665 209.521 215.986 14 14 2536 7508.265 5735.742187 7967.948 2990.335333 6334.349538 8177.2375 3472.736667 3129.535176 3554.268 3784.00625 4401.046412 3144.18 3232.926498 3786.423389 1072.928571 786.3249911 786.8380521 1535.25375 1364.097647 1793.142456 2012.502686 1905.598238 573.0787476 1949.342816 1984.03731 2538.095667 152 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Penthiopyrad;Dimefline;Acrinol;Sulfometuron C18482;C12717;C12677;C10955
M383T260 3.149563436 0.00461794 0.008658009 0.042817921 0.055991313 0.944444444 0.75 1 1.605497411 Vv:V_S 0.442809072 0.032534346 up 8613 M383T260 383.0780712 383.0748429 383.081281 260.0575 251.47 275.693 22 20 8885 51095.04429 40157.20184 50883.37706 55439.88538 23091.838 24032.60685 84608.64 54593.12855 31234.38137 30978.75238 31052.30752 84020.1149 85218.99406 45283.296 13271.655 21944.5736 23882.404 37007.96977 26993.48147 21792.3875 50074.6293 39312.4494 10089.55111 11298.06869 19400.67938 41325.06542 [M+Na]+ 360.085 42 3 18 TRUE TRUE 0 0 1 0 - - - - - - 11 3',4',5'-trimethylmyricetin;3,6,7-trimethylquercetagetin;2'-hydroxy 3,7,4'-trimethylquercetin;7,3',5'-trimethylmyricetin;rosmarinate;versiconol;3,7,4'-trimethylquercetagetin;3,7,3'-trimethylmyricetin;1,4,5-trihydroxy-6,7,8-trimethoxy-2-methylanthraquinone;3,7,3'-trimethylquercetagetin;3,3',5'-trimethylmyricetin CPD-14936;345-TRIHYDROXY-367-TRIMETHOXYFLAVO;CPD-14853;CPD-14940;CPD-6981;CPD-10174;CPD-14857;CPD-14943;CPD-9633;CPD-10520;CPD-14938 12 Nitrovin;Rosmarinate;Chrysosplenol;6-Methoxyaromadendrin;Acerosin;Chrysosplenol;Oxyanin;Oxyanin;Thymonin;Arcapillin;Irigenin;Versiconol C19487;C01850;C04552;C09764;C09982;C10031;C10115;C10116;C10191;C17787;C17957;C20508
M383T304 3.802983267 0.003124458 0.004329004 0.033825274 0.037313859 0.972222222 0.833333333 1 1.870820334 Vv:V_S 0.468586258 1.10E-08 up 8606 M383T304 382.6167154 382.6156671 382.620649 304.201 299.326 307.26 17 17 6835 23915.69631 21708.44663 19229.09747 5145.025 12549.31127 11427.0348 16540.57338 13722.65543 9182.543714 6047.111813 5364.146207 10822.21247 6466.960417 4006.716933 2827.176923 6104.070625 3298.997571 4686.662647 4725.701151 8656.088695 6476.826782 2396.377808 1116.803318 2888.556519 3702.0371 4590.577709 50 1 138 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M383T481 3.069175497 0.001844679 0.002164502 0.025757596 0.026073824 1 1 1 1.350578369 Vv:V_S 0.558300213 1.55E-08 up 8607 M383T481 382.9753744 382.9721704 382.9833696 481.123 473.766 510.718 28 23 5774 8894.08 4881.383711 4678.67703 10817.78857 7146.209 13405.75793 35087.06279 34372.05687 46133.64966 49931.31977 46938.83339 53983.38245 109220.6463 15830.63609 6621.873048 3386.215125 5139.247266 6512.433846 1791.731111 5486.66625 66910.71916 69049.23132 23260.3318 18146.55356 17668.97565 24074.8648 162 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Fluopicolide;Methoxychlor C18464;C11043
M384T308 0.289214466 0.002203922 0.004329004 0.027859274 0.037313859 0.972222222 0.833333333 1 1.872491909 Vv:V_S 0.454096835 3.87E-08 down 8646 M384T308 384.0967674 384.0928203 384.1009199 307.946 303.382 318.807 14 14 13670 45707.95924 41092.54184 36104.94362 14745.801 49338.0542 22121.14545 48951.2016 42671.2335 27968.96509 15535.95429 20370.55085 42127.31445 11026.624 27517.44211 52983.11 49119.72632 35837.81517 55430.12409 33050.02809 61506.00586 44079.28711 4482.462857 12612.025 33594.14612 25332.975 12423.84 [701][M+1]+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M384T374 36.76900715 0.000198134 0.002164502 0.008349333 0.026073824 1 1 1 3.499699022 Vv:V_S 2.146047799 2.22E-08 up 8654 M384T374 384.14919 384.147477 384.16136 374.09 370.963 377.427 15 15 78659 7879.901818 56006.35834 67713.5116 57946.18179 5139.891429 40910.33016 14089.87389 8864.2675 10057.974 14820.21667 8898.121111 6770.630278 268698.5003 8837.861032 54073.00487 4257.686267 9788.333947 7836.451429 7483.796824 11670.65455 384982.3818 272464.2846 409629.4232 687311.677 8581.193313 476302.9494 [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 2.309481615 0.000460382 0.002164502 0.01244173 0.026073824 1 1 1 1.115953049 Vv:V_S 0.33279132 0.097527876 up 8640 M384T479 383.9740719 383.9692352 383.9756119 478.712 475.831 483.81 13 13 2230 4804.25031 2274.676932 3332.661926 4295.964057 5627.277835 6762.516174 17271.63164 15307.41158 22345.428 15775.12655 14246.949 23190.22021 22950.74625 6299.72024 3596.488458 1843.018167 2587.441303 2893.552504 1997.331048 4481.032946 18375.76032 31681.0843 8437.714286 19251.8962 7857.542432 9805.870647 [M+K]+ 345.01 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 8-Bromoadenosine C11266
M385T172 11.53724207 0.000492673 0.002164502 0.012674735 0.026073824 1 1 1 2.690277041 Vv:V_S 0.679620888 0.057936313 up 8671 M385T172 385.0874714 385.078308 385.0917967 172.05 163.77 177.829 13 13 7518 13702.38846 8029.773335 13185.80682 7294.816 5972.758842 9118.702577 44955.94907 44186.17773 37938.90774 4123.089455 3034.198588 41746.02926 42454.61386 8097.378375 1929.574706 2012.0222 17411.65061 1762.751789 5438.083664 3270.955789 2190.3392 68483.44175 9950.887556 1774.366 30891.71779 37356.09728 9 2 69 TRUE TRUE 0 0 1 0 - - - - - - 2 hydratedusnate;Fe(II)-nicotianamine CPD-9639;CPD-10157 2 Aucubin;Deutzioside C09771;C11671
M385T231 6.321984141 0.003136945 0.004329004 0.033898035 0.037313859 0.972222222 0.888888889 1 2.16179354 Vv:V_S 0.56272581 3.81E-08 up 8659 M385T231 384.9521317 384.9499408 384.9557837 231.492 228.441 238.25 18 18 6739 4257.169786 17139.9 11501 4110.240583 4204.701429 12871.20147 3912.61675 2677.385455 1898.05 2219.23 1443.267 956.889375 1457.707143 402.383144 1070.934545 7243.767658 240.156567 1839.852 2021.325833 2139.713857 616.3848724 119.4050476 213.3444353 130.4235138 544.7272491 451.8492543 200 2 449 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M385T381 0.468449024 0.00211379 0.002164502 0.027219967 0.026073824 1 1 1 1.45529567 Vv:V_S 0.220689516 2.30E-06 down 8692 M385T381 385.2546602 385.2509314 385.2559886 381.372 365.226 396.763 30 26 6077 16972.60795 23755.5681 11445.39047 29309.51849 17968.50154 12154.41231 27149.83264 22137.08544 24314.24327 28533.9725 29835.9904 21106.98409 26217.82091 38784.28558 31360.79969 33662.06635 32895.49091 36541.36174 22285.81644 30355.65583 33400.29 19624.71392 15634.496 20949.14985 41267.94484 13941.785 [M+Na]+ 362.27 23 2 55 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M385T528 2.184812213 0.002649352 0.002164502 0.031086261 0.026073824 1 1 1 1.480427926 Vv:V_S 0.159618371 0.154069601 up 8691 M385T528 385.2546787 385.2524338 385.2577687 528.386 522.755 542.752 27 26 5468 16409.81689 21550.9588 19596.92615 34753.92052 23974.96843 32401.13077 15933.40035 17958.57753 10086.70931 15782.61573 16198.41655 12614.72014 14047.53316 13819.9074 5814.045739 9480.733786 14645.262 7301.550909 10619.08902 14172.30207 14808.1345 9859.672206 14967.66627 9499.936955 9348.636281 11584.84 163 3 193 TRUE FALSE 0 0 1 0 - - - - - - 1 N-acetyl-farnesylcysteine CPD-12592 1 Ibutilide C07753
M386T166 0.307456835 0.00382083 0.002164502 0.038294792 0.026073824 1 1 1 2.031382673 Vv:V_S 0.344918021 0.193299893 down 8703 M386T166 386.0829947 386.0758626 386.0897812 166.221 161.499 175.842 19 17 3076 4541.956572 2804.130682 1881.778889 3979.158655 1953.102167 735.852 6079.214706 8816.314844 6278.817704 6549.603529 3633.525 3653.922222 3007.208769 6160.963846 6831.588078 6314.884412 8174.238169 6216.250764 5078.791 6634.727353 17223.30112 7506.616615 8727.135171 14523.92308 5746.169882 13970.61154 [M+K]+ 347.121 27 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M386T318 0.484669093 0.004179262 0.008658009 0.040374351 0.055991313 0.944444444 0.777777778 1 1.446207069 Vv:V_S 0.390839739 0.033986069 down 8714 M386T318 386.1796072 386.1769092 386.1823003 317.694 314.592 320.787 22 22 7853 9926.158929 14009.87857 23289.83108 11927.54567 6142.165385 9249.2416 6896.069455 8089.496333 12709.01115 16215.63077 19713.13333 11051.68609 7573.418182 15265.12 7176.302769 8175.6715 18191.71467 6643.819906 8618.965042 15908.27882 12152.89091 22663.88009 18332.04843 15125.84762 10857.7125 9666.05 [M+K]+ 347.215 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M386T380 0.263406807 0.004478676 0.008658009 0.042158359 0.055991313 0.944444444 0.777777778 1 1.880538849 Vv:V_S 0.488435854 6.71E-08 down 8721 M386T380 386.2565565 386.2482357 386.259893 379.8065 370.963 397.147 18 17 2392 8966.361944 7915.156348 2790.4 2333.972545 6139.244063 8810.666078 5051.169529 14385.63677 7486.8075 6811.733667 8376.752759 15000.39864 3237.162353 7282.394483 10286.3475 7403.725968 8262.2125 11133.59574 9361.503133 7581.815217 8625.30075 5379.345529 7814.37522 22934.73643 11675.69379 12784.63467 [M+Na]+ 363.274 23 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M387T140 5.092675095 0.006074973 0.002164502 0.049807156 0.026073824 1 1 1 2.265318711 Vv:V_S 0.747518836 6.10E-08 up 8732 M387T140 387.0373885 387.0313336 387.0384766 139.924 126.97 150.476 21 20 8662 67306.3674 16893.28 79324.36667 30186.90071 53110.475 27056.87023 62501.2518 45985.21056 18791.84707 11366.42408 9671.187778 26037.70062 23673.88862 5692.831941 6043.075 38722.63229 3154.95 23444.65469 28480.18406 4708.354533 960.778125 8005.459681 6064.568384 3904.135751 7533.511871 6978.469106 [M+K]+ 348.076 13 6 117 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M388T318 0.162060873 0.003674787 0.015151515 0.037569107 0.078198579 0.916666667 0.666666667 1 2.29485737 Vv:V_S 0.537189331 0.188722148 down 8789 M388T318 388.2742058 388.2714551 388.2759026 318.284 309.84 322.744 14 13 4101 2837.61266 1819.450989 1706.496655 5466.281471 4013.122434 906.9504644 1707.1152 2502.227028 6149.255305 4623.805575 8507.709941 3180.986778 2637.968001 4552.012286 5175.786 11884.88475 11712.88125 2136.447976 1097.0344 10107.5 3715.632649 9952.696 9358.117826 2367.360938 14827.99952 6199.096235 [712][M+1]+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M388T514 4.09700593 0.003266155 0.004329004 0.034751298 0.037313859 0.972222222 0.859722222 1 1.623289796 Vv:V_S 0.484919388 2.31E-08 up 8780 M388T514 388.1792498 388.1738272 388.1818896 514.298 511.558 533.444 22 20 7860 36903.98567 23981.99789 8428.122783 54200.12786 38891.74962 46115.48806 25845.85891 10840.3416 8997.319875 11467.47 9062.763889 12055.403 20556.38333 6392.665566 7282.7959 13601.56815 33988.87984 20243.57002 16884.46125 17284.45333 3744.729205 3287.339172 1197.456 10204.20681 3336.817983 2216.229333 [707][M+1]+ 6 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Nemonapride C12915
M389T42 2.114820433 0.003591106 0.004329004 0.036873914 0.037313859 0.972222222 0.833333333 1 1.450304072 Vv:V_S 0.370108315 0.101839345 up 8821 M389T42 389.256419 389.2489906 389.2600433 41.657 28.758 54.946 30 26 5531 12461.08941 9267.881412 11631.024 17600.78775 12955.86582 18731.01368 14575.87794 14518.00913 8349.508421 9975.858421 6879.798095 11479.47429 14573.34913 3790.374545 8642.449444 7911.666233 18126.47285 15504.3 7154.6839 12457.07667 10907.1642 9967.758353 15352.60356 9682.347706 17168.28042 11581.90833 [714][M+1]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Bepridil;Tamoxifen C06847;C07108
M389T477 0.371621034 0.004662708 0.008658009 0.043029398 0.055991313 0.944444444 0.777777778 1 1.0895088 Vv:V_S 0.521990678 0.109192113 down 8791 M389T477 389.0191726 389.0181432 389.0200751 476.929 463.855 488.045 29 26 14595 12982.11417 15713.82696 10693.77 24164.3619 19486.79048 30435.725 110709.9357 71125.80625 70439.6633 76941.53871 186724.382 198866.1288 78868.34813 59211.1856 21429.59323 11412.93462 12625.3206 21534.9996 16053.94667 31773.08606 116370.5043 114304.4548 78453.622 74361.01263 77422.48348 84042.05152 [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
M390T398_1 25.78515249 7.85E-05 0.002164502 0.005491497 0.026073824 1 1 1 3.744576869 Vv:V_S 0.793544496 5.58E-07 up 8828 M390T398_1 389.9901426 389.9827793 389.992353 397.817 392.767 406.448 18 16 7180 15410.98484 10946.4875 4715.3075 8759.05125 6997.538824 8076.12 3575.681714 5577.398857 27826.86092 26441.00929 5243.137333 3514.784 26556.40083 13785.81058 3121.0515 8603.681029 3146.710667 2575.599086 1507.914286 5189.748857 24260.29118 16460.46017 32839.87871 14275.76557 32768.8607 20514.06615 [716][M+1]+ 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M390T427 3.639139017 0.000362784 0.002164502 0.011234449 0.026073824 1 1 1 2.10077962 Vv:V_S 0.420784398 6.52E-08 up 8843 M390T427 390.1892799 390.1847891 390.1977762 426.8305 419.149 432.109 18 18 2642 8821.815882 5127.27 6681.636148 10395.064 8104.041333 9364.1985 6253.2045 9818.23345 11597.05772 4181.4575 2366.043875 9722.665702 7243.534884 9465.825163 5315.912833 8046.147667 8781.68175 4524.165913 5998.49223 5193.106875 5856.979412 10240.84423 7673.021176 9737.074635 15192.05882 13457.52815 108 2 41 TRUE FALSE 0 0 1 0 - - - - - - 4 16-methoxytabersonine;arctigenin;tetrahydrocurcumin;isoarctigenin CPD-7164;CPD-17600;CPD-13315;CPD-17601 3 Arctigenin;Fargesone;Kadsurin C10545;C10563;C10640
M390T532 2.749149387 0.001679782 0.004329004 0.024472362 0.037313859 0.972222222 0.833333333 1 1.626616942 Vv:V_S 0.349378012 0.292914263 up 8846 M390T532 390.2221439 390.2186869 390.2272205 531.7485 523.976 535.112 14 13 1709 6882.967 4627.004965 3932.272364 7107.80265 4868.733847 2294.576389 2515.1742 3411.158321 981.72825 3548.796984 3560.655162 4693.3822 4330.841622 3588.923977 2084.540102 1867.406836 1935.421667 1105.104 1952.787429 3409.299738 6014.671872 3576.567261 1823.155636 1241.3488 2048.956962 2362.999882 87 2 41 TRUE TRUE 1 score{0.9575}adduct{(M+H)+}name{Alfuzosin}labid{n02033} 0 1 1 Alfuzosin HMDB14490 Organoheterocyclic compounds - 81403-80-7 2092 0 - - 0 - -
M391T255 3.095029853 0.00079937 0.004329004 0.0164127 0.037313859 0.972222222 0.833333333 1 1.781387215 Vv:V_S 0.139977773 1.10E-07 up 8865 M391T255 391.1199926 391.1184848 391.1240558 255.3795 252.295 262.597 22 22 10242 53152.42278 97384.09522 83304.288 36065.03793 60997.77391 60037.66764 40173.32667 27285.95385 24255.45053 29414.28386 30278.75125 31274.48875 32598.11817 30945.09963 19820.76791 10873.10118 16972.7418 38967.50879 12721.93357 26527.02717 8726.596842 11781.36473 29100.24885 32557.99826 23944.5683 35221.54518 [M+Na]+ 368.136 52 6 39 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M391T256 2.991543236 0.000308095 0.002164502 0.01014643 0.026073824 1 1 1 1.615278985 Vv:V_S 0.163950863 0.093350196 up 8859 M391T256 391.0831691 391.0820015 391.0872402 256.407 253.163 259.532 13 13 10242 49326.85603 85785.88595 73433.8793 36612.32979 61756.004 58338.96327 15566.948 17067.18363 10982.1837 13272.25571 12802.99565 16902.63289 17841.22923 16762.65982 22670.20271 18156.51986 22570.02625 37830.4015 19574.36431 21801.41283 49471.72333 38118.73478 25103.34467 16404.47486 17377.9825 35786.52 63 12 500 TRUE TRUE 1 score{0.8095}adduct{(M+K)+}name{Triflupromazine}labid{n01702} 0 1 1 Triflupromazine HMDB14650 Organoheterocyclic compounds - 146-54-3 5568 2 trans-permethrin;gluconapin CPD-13112;CPDQT-273 4 Permethrin;trans-Permethrin;Berberastine;Gluconapin C14388;C19864;C09360;C08415
M391T259 0.442149702 0.002940748 0.002164502 0.032927976 0.026073824 1 1 1 1.484288726 Vv:V_S 0.373982641 2.24E-07 down 8884 M391T259 391.2584524 391.2560461 391.2601803 259.487 253.938 264.7 19 18 1488 4850.076222 6127.498565 9917.7072 7139.824421 9468.233833 6508.02 5917.442864 8156.291209 7419.19464 5868.501333 7812.74511 4970.749938 2249.487071 3118.36 3507.314696 7556.481814 4374.299733 2418.1872 3673.020562 6775.88775 6137.175004 5594.075242 4168.671509 4291.020538 5627.030464 3120.65281 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 auricolate CPD-12191 0 - -
M391T316 7.077428091 0.000156693 0.002164502 0.007407468 0.026073824 1 1 1 2.563474406 Vv:V_S 0.215820189 3.31E-08 up 8873 M391T316 391.1778493 391.1675844 391.1788578 315.534 297.998 318.097 22 21 29269 28386.21211 38885.38437 138610.884 43198.56 37153.6625 36689.46288 22090.26444 18859.84179 19564.83789 16778.559 20402.98737 30284.68 22863.82556 27735.90987 7849.350464 5187.313719 7128.626267 3679.708333 1895.341549 10243.36955 31146.65385 37646.26689 61303.61032 41447.6685 12190.30714 46779.44579 [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
M391T398_1 4.841473123 0.00150458 0.002164502 0.023153594 0.026073824 1 1 1 2.423892377 Vv:V_S 0.417477676 0.156337654 up 8854 M391T398_1 390.9857936 390.9841085 390.9917582 397.7085 393.154 405.736 20 18 2817 11936.71221 19054.41209 10219.998 10855.96667 7690.643571 9476.783333 11306.54649 6841.342368 6688.195091 3151.254364 5078.817632 11005.983 13493.73145 9133.981017 5722.897742 10944.6887 6127.445118 2436.064615 3135.249 1485.928889 11886.85172 8998.613639 11719.24686 7220.072993 13748.519 9280.268234 [716][M+2]+ 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M393T317_3 0.237850696 5.47E-05 0.002164502 0.004766175 0.026073824 1 1 1 2.168823117 Vv:V_S 0.606782743 0.141910966 down 8939 M393T317_3 393.2484585 393.2462463 393.2495346 317.038 314.592 320.787 22 22 6818 5598.3804 8008.076824 8954.7255 7303.3356 8941.789764 6787.561659 3990.483 4647.469125 14015.39733 16786.48125 19532.835 5558.035 5180.814 14319.08579 10276.2 9782.6883 20225.7305 4728.922917 7165.398693 11118.6 11591.69143 29612.6274 4091.472 15610.2375 14259.17688 9778.525714 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M394T279 13.66988436 0.001976963 0.008658009 0.026352783 0.055991313 0.944444444 0.777777778 1 2.538150857 Vv:V_S 0.614329963 3.77E-08 up 8946 M394T279 394.0654267 394.0606586 394.0681569 278.739 276.805 280.608 14 14 14353 46204.07214 3075.514 19183.3918 35004.39975 39117.37261 6807.481235 16556.92344 6700.705 5372.554962 6778.88 3490.821857 2616.62 15482.2776 11490.41345 5550.35 7224.899767 11566.892 3722.664 2645.0736 12284.52 9552.211765 4323.611893 0 5641.159959 0 1508.781197 [M+K]+ 355.105 45 1 298 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M395T310 7.212467803 0.00164062 0.004329004 0.024201715 0.037313859 0.972222222 0.888888889 1 2.170999528 Vv:V_S 0.566921413 0.152182506 up 8975 M395T310 395.066611 395.0617128 395.0745931 309.776 295.392 324.933 23 19 18854 17798.28318 28246.56935 47563.86306 59327.95932 146246.4685 43713.53669 32557.56823 30767.38261 18762.1532 6968.423636 7161.247385 10304.42092 34211.49461 34057.77036 30326.91918 31248.23449 17491.50975 24463.94667 10333.71429 34314.3625 48775.93403 46475.22113 9381.593103 50435.61875 41336.71553 73778.55993 [M+Na]+ 372.073 105 9 144 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 2-O-Caffeoylglucarate C03062
M395T509 0.44893014 0.004018236 0.015151515 0.039303165 0.078198579 0.916666667 0.666666667 1 1.180731451 Vv:V_S 0.239223658 0.11513869 down 8965 M395T509 394.9617747 394.9555052 394.9643869 508.8435 501.669 514.375 14 14 5208 3340.623832 1485.127502 3549.585283 3478.485703 2760.321782 1650.663667 13817.97225 19416.966 15854.874 14942.28783 12711.60276 10864.809 9352.506999 10096.05963 5384.072677 4325.716412 2498.928 6830.168855 3661.555079 4829.98145 8510.766693 20831.17646 12833.51937 13000.89652 16805.26403 18354.89855 90 2 53 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M396T119 4.241220175 0.000902475 0.008658009 0.017469854 0.055991313 0.944444444 0.75 1 1.968618874 Vv:V_S 0.609258825 9.25E-08 up 9012 M396T119 396.1498826 396.1478109 396.1583059 118.538 109.374 133.305 15 14 3666 7198.782667 5324.585389 14924.31235 14482.85682 12507.74757 13075.82447 12839.92663 5933.799789 2284.980357 8448.170667 9048.870316 3550.734438 9302.374014 1025.92275 5073.01178 3767.444732 1392.973818 5983.404163 2172.435905 6063.096613 12834.93293 12976.56249 16041.24437 19176.92454 9646.363953 21043.67887 181 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Mefloquine;Pyridate C07633;C18803
M396T311 0.265191768 0.004689538 0.002164502 0.043074139 0.026073824 1 1 1 2.053378166 Vv:V_S 0.402540857 3.85E-08 down 9013 M396T311 396.1743573 396.1644074 396.1768712 311.427 297.021 320.281 15 15 4575 3934.6413 1097.178 5004.555607 6248.249105 5370.050557 804.356 3634.060588 5551.778263 7386.781417 4831.797286 6153.07 4892.968182 2185.339333 8929.599355 4118.671902 4364.731231 6430.671904 3375.300446 1730.528515 5140.628265 14138.95 20412.47158 5483.526875 5375.665385 16656.84 11427.416 38 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Oxidized;1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline;Ketanserin;N-Desmethyltamoxifen C03717;C11563;C07464;C16546
M397T321 0.44505865 0.002256101 0.008658009 0.028211391 0.055991313 0.944444444 0.777777778 1 1.233618174 Vv:V_S 0.429553435 1.72E-08 down 9024 M397T321 397.0647377 397.0584087 397.0685726 320.78 309.864 327.925 25 24 58448 23263.49348 23795.41684 40029.85304 25840.581 22130.16828 23916.3264 50446.78562 42647.65539 31344.867 19888.4189 22696.09767 39378.62355 19066.797 12797.23882 50949.2445 29819.37913 62688.5415 48270.01469 18549.45983 41736.12212 39660.24835 15513.68146 5580.315333 153801.6562 10692.22 6875.291667 [735][M+1]+ 25 1 16 TRUE TRUE 0 0 1 0 - - - - - - 1 2-(3-benzoylphenyl)-3,5,7-trihydroxychromen-4-one CPD-15122 2 Diospyrin;Isodiospyrin C10332;C10358
M397T335 4.138701683 0.000184742 0.002164502 0.008014813 0.026073824 1 1 1 2.013475115 Vv:V_S 0.597956679 6.02E-08 up 9018 M397T335 396.9001775 396.895148 396.9040533 334.857 329.865 341.092 26 24 2050 8076.5944 6925.664735 3016.919231 8495.935667 9341.975882 9292.266667 13529.39147 18606.6972 10650.0845 7797.451034 3858.931176 6843.505 13891.08357 954.3191667 10719.67969 11943.755 10547.90809 7434.287368 9203.611091 6383.941667 14059.8585 1775.188545 3941.28813 3459.266667 2335.200544 3008.074454 [725][M+4]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M397T428 2.932804726 0.000589607 0.002164502 0.014204936 0.026073824 1 1 1 1.392073035 Vv:V_S 0.219465259 0.212303618 up 9026 M397T428 397.0729307 397.0631276 397.0754369 427.914 413.984 436.116 35 25 28669 11056.53959 20495.74909 10511.31074 11262.62614 9446.354609 8432.026167 30946.4103 17546.38875 18048.933 15446.62179 20582.17524 19508.2725 18370.92524 19015.47313 3753.779333 4087.8204 3431.7675 5355.059143 3548.855607 1898.064364 33610.64801 48765.27238 67446.64929 44126.10765 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
M397T509 0.40108625 0.002546116 0.008658009 0.030581173 0.055991313 0.944444444 0.777777778 1 1.152694447 Vv:V_S 0.441642188 4.93E-08 down 9021 M397T509 396.9764536 396.9713516 396.9774148 509.06 503.87 514.375 19 19 5126 939.95 2617.818667 1701.411677 1418.629171 2595.872787 1954.185714 4681.607667 20415.07789 19778.93118 17657.6925 15101.33 12791.40939 5047.982211 13782.456 2567.636923 2768.931923 1956.336 3018.422802 1695.825636 2933.404175 5772.760043 18042.83833 16630.35789 16161.0851 24264.89673 24526.8757 [M+Na]+ 373.977 90 1 48 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M398T350 0.359584573 9.51E-05 0.002164502 0.005822424 0.026073824 1 1 1 1.332041436 Vv:V_S 0.093969639 0.079759067 down 9062 M398T350 398.1675774 398.1634431 398.171495 350.152 349.234 353.824 20 20 4784 934.5289307 1370.045319 937.3430996 1573.340088 1892.802505 1159.076 9228.516471 9390.812059 8773.6422 9309.575294 7374.684 9145.095556 10508.81067 9159.68 3680.341333 2653.44 4022.778176 3695.606571 3953.181692 2919.640909 10007.95562 3499.237273 18393.40105 416.9279211 19019.31429 10772.59 72 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 8-(methylthio)octyldesulfoglucosinolate CPDQT-419 2 R-L3;(4-{4-[2-(gamma-L-Glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine C13824;C21070
M399T329 2.398171687 0.005433828 0.002164502 0.046455977 0.026073824 1 1 1 1.328081089 Vv:V_S 0.370976324 0.093431429 up 9069 M399T329 398.7465514 398.7437483 398.7512013 328.5075 326.486 340.642 14 14 1048 1771.6765 2518.863846 2339.800857 2544.598588 1415.394444 1793.153556 869.3968182 578.9438019 242.6565505 768.72975 744.435 556.5082961 818.554 320.3840332 751.94 1072.051875 301.7732004 1049.209459 1035.9375 1434.766667 608.2662582 105.1941763 0 0 666.2625451 496.4124005 [M-2H+3K]+ 283.875 [M+K]+ 359.786 92 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M399T460 0.268587709 0.002995602 0.002164502 0.033131976 0.026073824 1 1 1 1.325884219 Vv:V_S 0.558282782 6.18E-08 down 9071 M399T460 398.9540689 398.9526095 398.9555057 460.074 446.566 469.736 13 13 6493 1513.630296 935.2945428 1361.785507 1285.950696 1326.342154 1136.740305 2058.582 18103.73087 14519.33887 8532.165714 10111.642 10723.705 4564.659273 5798.919 2476.056885 1565.8727 1253.99812 1906.091235 2230.417493 1333.687671 19952.84246 23767.50316 15941.12 18623.21855 8604.390789 8729.6 [M+K]+ 359.995 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M400T35 0.178450338 0.003226148 0.008658009 0.034406375 0.055991313 0.944444444 0.763194444 1 1.5849532 Vv:V_S 0.403350586 7.50E-09 down 9108 M400T35 400.1502131 400.1374859 400.152164 35.003 28.674 54.948 24 20 30931 2169.555375 1624.192773 4108.0235 1965.369 5082.987849 1464.45 38804.60778 35211.68067 27380.19743 25771.1032 27528.55111 28359.815 9735.376667 9857.9 9006.325145 11142.40631 2255.165364 4436.778333 6265.599675 5561.957094 81331.23789 101554.6232 63120.41294 65394.495 43678.26741 47018.8134 [M-2H+3K]+ 285.276 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M401T27 0.054571688 0.000257437 0.002164502 0.009370543 0.026073824 1 1 1 2.819043577 Vv:V_S 0.669569174 4.50E-08 down 9141 M401T27 401.2655667 401.2641693 401.2756947 27.2345 26.195 34.689 14 14 5830 1578.934232 1597.098385 873.2421449 876.4753333 1934.63045 700.73 2247.8785 761.2944 1461.438 2806.22 5836.140958 4293.343735 853.9101818 2714.588182 4070.826182 2431.699039 1179.190833 3259.669111 3072.446897 1877.754178 5656.573724 9481.294397 9346.616473 6509.005263 14191.38 7521.701778 [M+K]+ 362.302 110 2 47 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M401T312_2 0.152580866 0.000577522 0.002164502 0.014116264 0.026073824 1 1 1 2.486218443 Vv:V_S 0.487381939 0.051146767 down 9142 M401T312_2 401.2861919 401.2851194 401.2887435 311.564 294.217 314.615 29 24 17210 12183.22722 4172.834667 6875.964 30052.50231 14621.50302 6383.463539 11135.15 18331.99886 37248.13065 47094.17905 64287.05727 36532.77552 28260.23342 52035.70429 44205.21572 40454.31764 63677.21395 13381.15018 10052.325 50009.74591 42626.808 98453.69643 67172.98944 33104.127 111792.4642 82983.12 [748][M]+ 38 4 281 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M401T334 3.011308765 0.001480547 0.002164502 0.023044077 0.026073824 1 1 1 1.755779781 Vv:V_S 0.25986834 4.42E-08 up 9118 M401T334 400.8592225 400.8544956 400.8632265 333.591 328.661 345.617 26 25 1759 7537.651826 5633.012333 7521.412174 2599.953333 4166.950345 4799.352 4664.3058 4701.914957 4070.542667 2960.555294 2435.085667 5469.216333 5623.359824 4676.88047 4462.864778 3459.781765 3833.6 2519.1705 1975.68 4236.587895 7107.607143 3553.944625 1730.85 2394.645 7430.764865 6717.37037 [M-2H+3K]+ 285.985 [M+2K-H]+ 323.94 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M402T39 3.240806923 0.002037592 0.002164502 0.026889839 0.026073824 1 1 1 1.808057491 Vv:V_S 0.206023429 0.150962688 up 9157 M402T39 402.1225853 402.1193718 402.1313881 39.442 34.229 58.012 14 14 3124 5567.174118 12796.57167 7716.61 4368.595898 4836.661078 10881.852 4701.679706 3441.317727 5216.1788 6498.354727 4859.591615 6555.305455 5542.803923 4505.1225 3368.556016 1164.510374 2471.468533 3444.100477 1658.317868 1645.18277 3682.837375 1493.537143 10659.69738 8568.356106 4492.19688 5797.16 [M+K]+ 363.166 8 1 32 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M402T399 2.288150426 0.002812178 0.008658009 0.031944712 0.055991313 0.944444444 0.777777778 1 1.484500445 Vv:V_S 0.575139143 0.196616056 up 9148 M402T399 402.0305942 402.0286854 402.0324488 399.114 393.519 408.54 29 26 12645 34366.11896 8496.45425 12143.72174 23474.80764 22418.90609 23234.97854 13463.70313 8040.437034 10859.67667 8118.018923 11301.73 15236.66853 23493.59771 32635.24118 16228.99318 9861.7662 13248.37524 10572.01582 12955.33055 6181.23825 30592.99767 53003.16714 36820.77368 102271.3937 56176.89971 45145.1425 [M+K]+ 363.067 18 6 42 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flufenacet C18731
M403T190 2.740162232 2.85E-05 0.002164502 0.003837189 0.026073824 1 1 1 1.600823867 Vv:V_S 0.235236992 0.037387412 up 9189 M403T190 403.1567967 403.1551471 403.1578724 189.9365 177.377 196.908 22 21 8605 40754.62305 44708.07438 45877.09015 52599.60139 67596.70896 36555.75 59340.53939 40735.96948 29356.11482 29113.58856 35909.25555 45534.35469 44593.85595 34622.90544 19474.423 16587.25268 26364.9542 16602.14915 12327.96004 13232.11655 65996.99313 71858.10805 61107.88879 10280.78759 6314.193455 62403.94356 [M+Na]+ 380.166 113 11 78 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
M404T191 2.630285957 0.000277998 0.002164502 0.009649992 0.026073824 1 1 1 1.616332419 Vv:V_S 0.242547015 1.71E-08 up 9211 M404T191 404.160404 404.1579021 404.1620504 190.718 178.777 198.23 15 15 2269 6162.795045 10573.38896 9614.222154 10054.251 13728.33792 11199.28527 14448.83048 7977.658464 7491.2375 7875.612342 8925.525572 10204.25538 7760.953684 7708.95 3856.425073 1545.509636 3332.86771 2643.101297 2662.357878 3337.739557 13287.3216 16878.5007 16402.71514 8713.545973 2774.973333 16180.376 201 1 24 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M405T176 3.599712479 0.002950451 0.002164502 0.033005185 0.026073824 1 1 1 1.835753298 Vv:V_S 0.248467346 0.217095186 up 9251 M405T176 405.1719541 405.1694625 405.1734479 175.8985 164.783 191.527 24 19 11596 35919.38222 38241.81455 23597.53829 112455.9319 36156.75608 73653.86185 13564.51956 20266.07551 12497.21278 20887.569 25931.32071 19320.14686 24875.28226 21472.67573 10433.42565 18029.79669 20090.01342 22261.08841 12705.54452 7095.764667 21549.2998 21678.41632 21937.6729 6228.52 22145.23632 21686.68463 [M+Na]+ 382.18 9 11 82 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M405T317_1 2.375170224 0.003422295 0.015151515 0.035791937 0.078198579 0.916666667 0.722222222 1 1.39688288 Vv:V_S 0.352247564 0.26036412 up 9241 M405T317_1 405.1080894 405.1023229 405.1159851 317.04 303.725 322.787 21 19 7019 16274.6015 23309.46475 21886.55025 13895.39179 15765.03619 18534.50346 26414.15 18717.48 16463.27381 36542.10636 19190.27945 40795.57331 40355.67068 29555.79419 8022.091714 7488.541667 11238.52143 5496.815158 5261.91 21392.69334 38462.231 21456.65092 4354.8985 47548.85728 25269.30216 36949.50769 [M+K]+ 366.14 25 1 97 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M406T366 0.412712103 0.00102416 0.004329004 0.018726351 0.037313859 0.972222222 0.833333333 1 1.160874494 Vv:V_S 0.106407203 0.080494903 down 9275 M406T366 406.131231 406.1296824 406.1322078 366.303 361.283 368.704 17 17 16431 41752.22235 24318.01059 81498.30147 34982.5227 33020.3901 46832.51811 25972.56418 24663.78909 25827.11548 26519.40279 21480.41647 18747.39 24465.60916 24242.74332 100361.6324 68164.74371 77356.29165 91318.52211 134027.6731 93564 15185.49085 6750.946129 13743.10194 22844.14749 9097.784 11629.91766 [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 0.371850309 0.001240244 0.002164502 0.020807404 0.026073824 1 1 1 1.286903804 Vv:V_S 0.384465226 0.258278462 down 9274 M406T385 406.1309624 406.1298605 406.1326915 385.058 374.637 400.318 35 23 13328 36685.74824 48596.07739 63788.09684 30385.86444 67798.64993 40708.33365 75313.73605 87364.62921 63901.01817 88068.68472 30325.08105 59939.27054 37589.98444 33413.18269 63492.5115 152493.3099 68534.28 85560.111 115696.9338 76917.8425 58808.75948 2321.579647 27370.25411 16156.62191 23409.38067 16019.18952 [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
M406T481 3.570860302 0.000942078 0.002164502 0.01777851 0.026073824 1 1 1 1.635223995 Vv:V_S 0.432300006 0.270869618 up 9270 M406T481 406.0910811 406.0888503 406.0931128 481.479 472.336 484.726 18 18 7696 15969.778 5997.361105 7995.900571 10983.78138 15633.656 25546.72765 2969.586 3760.933846 3118.848923 3224.004036 1683.723529 2992.551182 1981.867123 6086.130769 3089.5944 2345.583158 2322.45 5819.235556 2843.929268 6035.5368 2431.810944 3144.333599 1657.008586 3250.225773 2190.159137 1837.7677 131 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Lilaline C10602
M407T263 10.22017131 6.89E-05 0.002164502 0.005259486 0.026073824 1 1 1 2.637331518 Vv:V_S 0.118919324 0.07154667 up 9303 M407T263 407.151607 407.1504553 407.1633798 263.3855 260.243 270.794 24 23 237361 819136.3849 665316.3273 564504.0757 705430.6211 713984.481 1323109.479 261955.1687 260403.8111 269480.1075 211025.5672 224281.3689 221468.9984 218008.2492 180093.2675 51625.01305 72673.41284 111805.7141 112850.8584 16826.09429 44606.59365 10863.86933 25674.46729 60687.03364 27396.08655 33790.43092 32753.68097 [762][M]+ [M+Na]+ 384.167 19 19 384 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Asperlicin;Ipolamiide;10-Hydroxyloganin;Morroniside C21147;C09784;C11659;C17000
M407T277 3.736492709 0.001183659 0.002164502 0.020315741 0.026073824 1 1 1 1.824352242 Vv:V_S 0.22662668 0.210070325 up 9302 M407T277 407.1517286 407.1508186 407.1523448 277.216 276.104 278.613 13 13 64223 129303.754 92219.043 128448.0039 228578.7247 135511.0267 261328.5277 64728.95354 35618.915 33008.2932 50056.42569 38690.72677 36093.02261 42480.0793 43134.01159 26808.9685 13598.4584 38091.76568 77464.38989 38921.58215 41731.34 42504.35794 28075.50377 23953.06281 35070.58578 7928.073102 16206.16046 45 17 877 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Asperlicin;Ipolamiide;10-Hydroxyloganin;Morroniside C21147;C09784;C11659;C17000
M407T313 3.253682289 0.00493944 0.015151515 0.044195582 0.078198579 0.916666667 0.722222222 1 1.698178771 Vv:V_S 0.746151775 8.95E-09 up 9281 M407T313 406.5815895 406.5745871 406.5836683 312.792 311.114 318.664 21 21 55087 156971.0705 78090.94731 51517.51813 62917.7005 140696.2588 106519.6564 142507.0209 111374.6314 65586.021 33644.53819 22611.81883 57856.63553 47882.93347 2941.4141 41265.27 25160.30294 50612.39765 30996.04138 171940.2798 82075.63233 8095.784439 3032.78326 2768.301331 2611.626857 2420.16254 3828.811958 [756][M+1]2+ 36 6 801 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M407T315 11.91056631 0.000638541 0.002164502 0.014865983 0.026073824 1 1 1 3.319743773 Vv:V_S 0.046116319 0.01902895 up 9301 M407T315 407.1511207 407.1497169 407.1528557 315.478 310.682 318.046 25 25 395496 376061.8029 353073.3414 1882646.628 609740.2184 561863.881 472520.8523 408828.1459 382594.678 381940.9704 369782.2153 341855.8058 348704.0996 373548.6462 370989.1575 20376.59116 18935.27588 43827.96158 228809.0064 7089.742333 18594.95874 522520.463 456045.7337 149560.0105 331768.9985 160696.2795 255221.7668 [761][M]+ 36 17 693 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Asperlicin;Ipolamiide;10-Hydroxyloganin;Morroniside C21147;C09784;C11659;C17000
M407T320 44.84200737 6.28E-06 0.002164502 0.002705119 0.026073824 1 1 1 3.741632002 Vv:V_S 0.394829499 2.72E-08 up 9306 M407T320 407.1875231 407.1858304 407.1892576 319.888 310.002 321.59 15 14 395496 301046.986 361443.9144 1997172.327 539917.4829 534166.8013 416309.3792 23085.51333 50616.28914 38680.352 27490.32222 27036.40889 40467.04457 30936.51222 66247.00435 11580.86797 13789.48067 35799.22824 11797.70931 6997.436417 12626.33068 177601.4775 209560.5799 132985.3477 199003.1044 167848.4972 170469.6992 [763][M]+ [M+H-H20]+ 424.187 25 7 486 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Mammeisin;Propantheline C09275;C07506
M407T39_2 0.133286047 0.002228611 0.002164502 0.0280533 0.026073824 1 1 1 2.061782201 Vv:V_S 0.429887871 7.19E-08 down 9305 M407T39_2 407.1839265 407.1763297 407.186213 38.817 31.025 45.34 22 18 15710 9479.805526 2308.075 1529.461667 2352.222222 10626.20215 5704.578893 8774.547429 6973.987846 15063.40736 8529.786923 8893.604615 11412.76235 1996.4 12205.7 13691.22769 4205.796571 7800.742114 4033.989157 10573.30388 8584.63901 31984.28875 25094.29094 27369.6634 78098.94706 25853.52 63585.63197 [M-2H+3K]+ 292.302 [M+NH4]+ 389.152 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M407T478 2.607126046 0.002045234 0.004329004 0.026933924 0.037313859 0.972222222 0.833333333 1 1.077162231 Vv:V_S 0.503011181 1.33E-07 up 9288 M407T478 407.0299835 407.0282551 407.0305976 478.374 471.637 489.643 30 26 136559 147662.72 105431.4982 82757.35872 243601.5 197576.9072 201591.2576 1563068.822 751637.4453 776939.0709 864120.9532 752409.5717 1957554.542 1960695.267 561737.0588 150051.3667 100717.4559 123454.94 173707.7576 86460.06479 217301.4791 1153795.747 1066198.92 816686.3954 1075332.127 777662.8939 877693.5698 [759][M]+ 120 21 334 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M408T263 8.639187595 3.89E-07 0.002164502 0.001523008 0.026073824 1 1 1 2.560984523 Vv:V_S 0.11308926 0.076717274 up 9330 M408T263 408.1553782 408.1526118 408.15754 263.35 253.065 278.613 28 21 44826 143814.1955 121201.8914 103563.7408 126671.0924 131912.8236 238397.9103 51125.74133 53652.80933 52243.91517 41109.93882 43265.49829 44686.82386 43266.10974 37233.96583 12099.60217 15009.90363 26113.416 15579.387 8496.814594 11048.22625 8786.255356 3262.582 16053.93149 12628.05305 9677.584443 9969.373474 [762][M+1]+ 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Thalicsessine;Corydaline C08714;C15530
M408T316 13.5123541 0.0002194 0.002164502 0.008864221 0.026073824 1 1 1 3.121892387 Vv:V_S 0.045298485 0.039932318 up 9329 M408T316 408.1555602 408.153617 408.162042 315.794 311.225 326.103 25 24 66947 71158.4488 67168.27185 329453.6613 118064.7171 103737.34 83629.85611 73436.84476 71448.83979 74391.3522 74072.72429 66577.6188 68951.51175 75408.95053 72862.965 9894.709859 8884.466522 16722.47529 5353.85395 1077.582 13511.76268 92649.89889 110596.3359 14079.3985 55309.432 55197.07826 44223.61364 [761][M+1]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Thalicsessine;Corydaline C08714;C15530
M408T365 2.660334294 0.005129399 0.004329004 0.044904205 0.037313859 0.972222222 0.888888889 1 1.4163764 Vv:V_S 0.15227373 0.14797121 up 9331 M408T365 408.178426 408.1754005 408.1820163 365.121 362.851 366.636 13 13 3759 13481.2755 4032.090667 11933.61 9940.538333 4323.38 6679.283765 4950.381692 3749.676 3706.616354 3711.000214 4330.791429 2986.113986 4481.683462 3345.849375 3980.94625 2309.563477 3453.950627 1138.125714 2049.307072 4205.813723 2596.930878 1220.504933 2171.20959 1197.491267 1083.153506 1725.923828 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 O-methylandrocymbine CPD-9788 2 O-Methylandrocymbine;Kreysigine C16709;C16714
M408T480 2.641750272 0.002093619 0.004329004 0.027138567 0.037313859 0.972222222 0.888888889 1 1.139119673 Vv:V_S 0.485894588 0.118882044 up 9320 M408T480 408.0322366 408.0309906 408.0335287 479.576 471.637 494.112 35 26 41151 46270.29158 35437.93417 25884.93761 77598.38403 57181.71197 76252.06039 284882.9462 353975.955 199129.9056 209151.7038 198386.615 520838.924 529259.404 151282.6776 48591.178 21175.196 30299.69385 45274.24 23426.259 62547.19733 324227.228 297037.6668 224217.0413 300683.356 215738.4095 239326.75 [759][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M409T263 3.892432487 4.63E-05 0.002164502 0.004689503 0.026073824 1 1 1 2.061497867 Vv:V_S 0.173009713 0.132019504 up 9360 M409T263 409.1560358 409.1449875 409.1586229 263.123 251.033 277.053 18 17 10936 34957.80205 29228.2926 24283.92632 30418.62632 29658.54968 66954.7897 16998.075 10378.8924 11563.65382 11762.736 12796.31053 11116.25143 12611.5388 15267.01227 8587.327544 8432.121568 10442.11589 10016.64724 8940.875906 6081.549731 11363.98897 26562.36931 23325.66667 67960.51837 22288.2064 27511.87143 [762][M+2]+ 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Amlodipine;Cyhexatin;Aspidodasycarpine;Lonicerin C06825;C11093;C09039;C17557
M409T475 4.976362811 0.001603475 0.002164502 0.023885302 0.026073824 1 1 1 2.015661945 Vv:V_S 0.463345066 8.98E-08 up 9349 M409T475 409.028768 409.0269278 409.0303165 474.805 445.377 491.124 28 20 28962 23462.78891 19304.69895 10321.66706 46678.5 39380.44014 36419.48143 261438.7984 223380.4418 130852.3604 238308.8345 133052.8074 93522.19973 345576.7966 102276.72 29054.86178 16154.68423 22959.95075 30613.68414 15110.10799 33676.93455 202440.3709 230789.6003 286313.8901 120252.1243 131240.85 153632.3046 [M+CH3CN+Na]+ 345.017 115 5 281 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M411T421 2.345479232 0.001541338 0.002164502 0.023412802 0.026073824 1 1 1 1.070638582 Vv:V_S 0.399295629 1.17E-08 up 9395 M411T421 411.0436442 411.0425591 411.0446039 421.074 402.188 425.905 21 18 3076 23474.52 22734.224 18283.24285 20984.60123 11285.729 18484.91237 17619.89568 17341.66029 15932.90839 11225.16577 7905.25154 13448.15669 14371.46848 2674.16921 19841.90946 17089.20378 17653.86 22174.00429 14410.79354 11808 1925.391558 2300.507773 1296.49501 2567.413985 2110.45144 1917.157764 5 1 138 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 3 Fentin;Ceftibuten;Dichloroarcyriaflavin C18728;C08117;C19699
M411T477 6.827984794 0.002091128 0.004329004 0.027136195 0.037313859 0.972222222 0.874305556 1 2.64384341 Vv:V_S 0.50154769 8.79E-09 up 9392 M411T477 410.9883959 410.9869916 410.9919911 476.7465 472.936 488.697 18 18 7516 46737.72647 11743.61837 22314.67351 7346.026161 36022.77974 64269.97585 18597.66792 23613.15869 27245.82588 30539.85405 23837.03025 30570.85445 58751.34122 11061.73443 4677.780273 14294.7908 15585.93414 3266.266154 17480.92504 2255.334545 35337.31763 64906.47789 18127.34955 24220.88579 17699.70846 24525.49039 [M+H-2H2O]+ 445.998 120 3 130 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M412T256 0.328378132 0.003926676 0.008658009 0.038860306 0.055991313 0.944444444 0.777777778 1 1.856886218 Vv:V_S 0.170796217 0.10701634 down 9432 M412T256 412.208551 412.2058308 412.2108297 255.59 253.245 260.004 24 24 9535 10814.8551 10412.85548 26143.6729 9923.001379 12081.76293 4409.674444 23725.06681 20054.03871 26024.57143 24511.9786 24216.4351 17483.80265 17913.40833 16540.6384 21309.6875 72774.7531 23159.37576 19335.3495 21702.23448 27636.85369 35094.38374 14670.27692 9153.561103 12877.94589 11353.14658 13375.4992 [M+H-H20]+ 429.212 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M413T222 8.767743343 0.000767872 0.002164502 0.016237174 0.026073824 1 1 1 2.743022318 Vv:V_S 0.310771815 1.47E-08 up 9452 M413T222 413.1410327 413.1393449 413.1426985 221.862 218.514 227.979 26 26 30243 29434.62682 27288.7765 114769.989 13938.57243 28399.95946 99204.65685 49194.57805 33418.388 23805.914 23055.7931 20680.79236 23806.8887 28984.059 22710.30779 11978.593 5420.393727 14133.4752 4784.964 2480.084 8387.833775 29976.61429 24295.87357 21462.43612 20096.45 23272.15 31298.20524 [776][M]+ [M+Na]+ 390.152 164 10 57 TRUE FALSE 0 0 1 0 - - - - - - 1 loganin LOGANIN 2 Loganin;Hydroxyzine C01433;C07045
M414T222 7.576833331 0.001279376 0.004329004 0.02118539 0.037313859 0.972222222 0.833333333 1 2.633348247 Vv:V_S 0.317835048 3.63E-08 up 9479 M414T222 414.1441669 414.1435566 414.1458868 222.319 218.514 226.779 20 20 5373 6573.567068 5692.3175 21380.22853 2810.539143 5074.514278 18190.58735 10141.6408 6996.060818 5298.044524 7726.764286 6770.291667 3027.291429 9874.79834 6799.894671 2487.495313 1108.575589 2968.77 1015.882195 572.2209971 2145.414284 6486.693333 11065.70704 5814.013265 3629.205632 6230.463462 6315.912087 [776][M+1]+ 164 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 6-amino-6-deoxyfutalosine CPD-13324 4 6-Amino-6-deoxyfutalosine;Tetramethylrosamine;(4-{4-[2-(gamma-L-Glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine;Cyphenothrin C20773;C11622;C21070;C12962
M415T29 0.479971501 0.001630317 0.004329004 0.024140594 0.037313859 0.972222222 0.833333333 1 1.426417237 Vv:V_S 0.374460072 2.57E-07 down 9495 M415T29 415.0359847 415.0338684 415.0406934 28.933 27.484 47.476 25 24 6986 10276.2183 8926.359652 13192.23316 8761.795059 8785.122 12536.65488 7240.828941 10014.39734 8325.5202 7831.872824 11065.36619 10447.02789 8877.5617 18682.29148 15070.06347 13967.505 7421.742789 11583.49706 8403.306333 9124.04 24707.7 13644.53469 23411.052 13670.7755 33691.02697 16485.69414 1 2 55 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M418T313_1 2.976032169 0.003646846 0.008658009 0.037315897 0.055991313 0.944444444 0.777777778 1 1.566941683 Vv:V_S 0.648146711 1.40E-08 up 9570 M418T313_1 417.5664211 417.5635227 417.5678786 312.929 297.181 316.645 19 18 9227 24800.48286 14065.12708 11736.6515 18024.09752 26939.47605 24811.904 22842.2655 14860.38867 6668.485538 3862.81 3560.797493 10123.1208 13995.9184 5006.893089 8660.859 6579.756333 12489.84 9612.586105 35739.15812 12319.45629 8439.12912 2152.561317 1925.892609 6551.718239 711.6784172 5322.950371 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M419T165 11.43431694 1.97E-05 0.002164502 0.00366157 0.026073824 1 1 1 3.245493767 Vv:V_S 0.253746787 1.77E-08 up 9615 M419T165 419.1881889 419.1858916 419.1918181 165.419 150.817 176.784 19 14 5086 17507.79765 17895.06133 32753.71589 18203.05825 17678.47745 20925.38923 15212.87255 11946.05023 12933.32517 12053.90517 8288.784524 8332.811765 17638.15134 13990.51517 9518.051418 3245.55175 3489.942857 3896.06 3769.40422 1102.9886 17561.96284 16183.2938 23536.07958 20473.66558 16047.82692 17659.37215 27 1 23 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Zwittermicin;3beta-Hydroxypregn-5-en-20-one C15726;C18044
M419T241 2.915240424 0.000149195 0.002164502 0.007248272 0.026073824 1 1 1 1.366493176 Vv:V_S 0.357535897 0.228807997 up 9609 M419T241 419.1518672 419.1503914 419.1635724 240.9555 238.134 263.912 28 24 36477 42871.5128 57928.8892 48074.18 49102.90478 50194.69565 64557.18 23828.04477 17410.21447 15545.63635 17598.64879 16104.2727 23788.33373 16306.99435 36429.69552 18049.11867 16708.19833 33272.031 19822.15523 9919.913379 18762.51576 17326.47367 23667.92625 1175878.147 142257.0091 87203.90842 407124.7336 [M+2K-H]+ 342.237 65 9 241 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M419T302 0.474379364 0.000387804 0.002164502 0.01148017 0.026073824 1 1 1 1.214154576 Vv:V_S 0.496610222 5.04E-08 down 9612 M419T302 419.1759842 419.1663907 419.1788519 302.3615 299.491 318.664 16 16 9652 5950.231538 7367.579571 11056.34642 7548.269333 7007.659349 6555.475239 5747.329 5630.224457 4353.258 5776.841625 8270.5851 5364.52 4375.035 13895.7 5909.7805 8789 8910.608678 3889.110643 5096.352539 6978.730791 9149.251337 10557.24783 52462.42305 18159.30095 11825.06571 5588.546 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Carbosulfan;4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one C18416;C15112
M419T303 3.070767926 0.003741571 0.008658009 0.037910574 0.055991313 0.944444444 0.763194444 1 1.761574199 Vv:V_S 0.587390014 0.228113046 up 9599 M419T303 419.0610839 419.0558644 419.0621582 302.983 296.936 307.93 20 19 15004 44906.04612 23441.5125 40970.40015 28761.6525 48438.76195 17500.45585 51991.5 36020.11689 10129.78287 14922.54535 7616.090625 33384.59636 29291.73571 17554.56803 15715.79673 14925.10204 50788.55124 41089.48954 20699.42755 21408.56082 13391.424 17457.55702 18741.40732 21936.13279 23641.69955 21908.20925 17 6 148 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Tefluthrin;S-(N-Hydroxy-N-methylcarbamoyl)glutathione C10992;C04572
M419T325 0.467927691 0.003514903 0.004329004 0.036365226 0.037313859 0.972222222 0.888888889 1 1.363455433 Vv:V_S 0.204002726 6.18E-08 down 9597 M419T325 419.0157899 419.0123625 419.0190252 324.579 317.123 326.303 14 13 5504 8600.52063 7191.323227 7247.46 5406.419708 3615.3 6662.387071 6515.6805 8727.571294 8413.8576 6844.928133 9520.377222 10264.51196 5882.510769 9396.262353 5823.000617 4899.291458 5518.087667 5719.869108 6427.62085 7853.49411 7508.79001 7316.303569 28024.44077 13897.03089 10250.46541 18541.11544 149 1 33 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Tetracenomycin C12368
M419T374 0.443298521 0.001686883 0.002164502 0.024515064 0.026073824 1 1 1 1.289830426 Vv:V_S 0.179416901 1.61E-08 down 9610 M419T374 419.159981 419.1515891 419.163226 373.603 368.901 382.767 15 14 3417 2377.561333 2762.284294 5373.066244 3213.875933 5596.010588 5112.628738 8176.586333 10967.50731 12748.63227 10427.90193 8867.505882 8614.681075 7930.022321 8263.345734 8671.384615 5579.2 12305.31717 9621.588 8497.080981 8033.071316 6462.905234 864.576 16862.98111 1771.706479 9659.080819 9807.979132 [787][M+1]+ 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 norbixin CPD-7971 3 Norbixin;Chlorophorin;Fludrocortisone C08608;C10250;C07004
M419T408 2.45319821 0.001549186 0.002164502 0.023441157 0.026073824 1 1 1 1.19545867 Vv:V_S 0.114900893 0.110670737 up 9623 M419T408 419.2486562 419.2456328 419.254316 408.355 402.703 421.743 25 23 7918 52375.04 39736.38429 50443.776 32927.776 30724.90826 25810.6044 20021.81664 21747.09068 27488.6269 20601.19762 23802.40357 22687.55063 23565.25777 24150.09 14424.8775 17334.32143 20520.18833 10131.792 6149.161115 23909.688 6848.793555 6442.203832 3870.586143 2335.67375 3266.66 5172.462533 [790][M]+ [M+K]+ 380.287 [M+H-2H2O]+ 454.263 16 2 268 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine] C15021
M419T441 7.533695128 2.99E-05 0.002164502 0.003857306 0.026073824 1 1 1 2.551048762 Vv:V_S 0.523363563 0.057967776 up 9607 M419T441 419.1484867 419.1375134 419.1497079 440.954 428.986 444.117 14 13 6279 10660.17195 9416.481773 11067.9559 17717.1176 4714.144615 9693.091174 3179.187833 13205.081 15403.76147 11192.7258 4293.568364 3614.0885 11236.80759 12527.05635 3605.023059 4226.346 4676 7869.32756 4228.818462 5143.53462 9068.883133 10538.49551 32728.58419 4924.919313 15407.207 14471.07162 [M+Na]+ 396.161 96 3 199 TRUE FALSE 0 0 1 0 - - - - - - 1 rot-2'-enonate CPD-9534 1 Gartanin C10063
M420T259 3.213895188 0.000422384 0.002164502 0.011954394 0.026073824 1 1 1 1.564115888 Vv:V_S 0.439456446 1.84E-07 up 9635 M420T259 420.1611725 420.1567826 420.1694838 259.44 250.449 263.191 13 13 10252 7565.428265 5312.785571 4896.649893 8968.270625 4971.339864 9925.887273 7258.452 8496.727753 7287.381625 3167.049077 2158.89375 6501.617778 9912.306632 10704.13 6673.933385 6234.585461 5289.121475 6393.229091 7345.826842 5830.658414 10673.3554 11675.57634 281607.48 17397.19028 18325.51054 36385.038 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M421T175 3.658996783 0.002802012 0.004329004 0.031890854 0.037313859 0.972222222 0.859722222 1 1.966261257 Vv:V_S 0.311679514 0.106155564 up 9660 M421T175 421.1377781 421.133446 421.1434365 175.3035 159.378 181.712 16 16 2978 21864.63215 7438.432222 15810.90454 34961.02255 17604.169 34308.18119 20240.22916 15639.13607 9404.296148 6982.462917 10528.21 12149.49678 11751.7165 11273.47852 10344.94703 2281.815909 6405.233333 7491.471 1810.425882 8269.620216 9540.769291 10636.13155 9424.425948 15759.92666 1545.878 13834.29196 [M+K]+ 382.18 9 4 150 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M421T258 0.325632833 0.000195493 0.002164502 0.008279945 0.026073824 1 1 1 1.363194248 Vv:V_S 0.264311549 5.54E-08 down 9667 M421T258 421.2069427 421.204219 421.2099536 257.9765 254.12 261.377 24 24 23739 12847.8705 9907.64828 7704.408857 20094.571 11993.80154 11915.26779 12738.6323 12974.72387 16519.35605 10765.46095 13648.36126 12932.74694 5344.543522 11866.18433 15355.95709 8105.020422 23537.72023 10307.86998 5643.713429 17210.17219 20484.51462 16479.63853 417492.6166 7893.6576 13755.79333 168740.6641 [M+NH4]+ 403.176 63 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Myxochelin C12221
M421T263 2.33562364 0.00107327 0.004329004 0.019100254 0.037313859 0.972222222 0.833333333 1 1.340064501 Vv:V_S 0.125365847 0.080924658 up 9663 M421T263 421.1670287 421.1647974 421.1694861 263.461 261.572 278.301 26 20 23739 29276.21287 40020.5715 63679.67895 70855.22319 48198.99257 58680.64885 24625.7024 27008.48393 29629.12686 23940.67758 26342.484 25111.49139 30787.21091 32127.29957 25745.07562 23277.20381 32166.239 17394.72474 13649.31 21774.81017 25950.44268 39366.58973 273676.2166 38785.85679 29550.832 97232.99283 [M+Na]+ 398.177 19 15 70 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 L-365260 C15026
M421T289 2.536543707 0.000277978 0.002164502 0.009649992 0.026073824 1 1 1 1.055641136 Vv:V_S 0.253522766 0.242728423 up 9664 M421T289 421.1668066 421.1656067 421.1677298 289.041 288.192 294.541 13 13 56777 11780.07475 9938.19272 9952.648515 7721.701776 8645.381873 15450.14378 61410.8015 59239.00884 54046.616 64091.8579 100545.3792 51057.93175 60801.23595 53461.97668 3716.347437 2606.385858 4222.688446 3916.95352 1955.277905 6322.051817 290452.7619 280637.564 22533.09877 45370.90095 17179.90676 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
M421T339 2.104686803 0.002992007 0.002164502 0.033131976 0.026073824 1 1 1 1.223108511 Vv:V_S 0.326336472 1.06E-08 up 9645 M421T339 420.830826 420.8265582 420.8364988 339.2475 327.48 341.099 18 18 1165 1162.778222 691.8337606 901.0167847 689.325 1892.684538 848.1272727 1146.863333 1594.018777 1640.65 1325.0875 1205.1045 2789.3394 1916.096 1481.490917 720.2 661.76 610.535202 825.9021053 311.5952047 886.4130859 3118.243308 2722.8 1073.442771 1902.494286 1589.5 2276.912708 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M421T389 3.611082683 0.003309547 0.004329004 0.035022816 0.037313859 0.972222222 0.888888889 1 1.503591855 Vv:V_S 0.160545927 0.051679565 up 9658 M421T389 421.1302286 421.1245268 421.1365571 388.9725 384.876 422.581 28 22 13947 29901.82118 25299.70248 63750.655 9738.54 19848.59726 19650.71667 15856.775 12781.79085 11574.27273 12274.98905 9694.359313 10691.60928 14351.91333 14581.04935 8487.0992 12476.22625 5479.269231 9728.981303 7062.443478 11668.94875 7717.280128 8785.394783 6547.915977 2385.28 9598.276255 1287.3252 [M+Na]+ 398.141 128 3 100 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 S-Adenosyl-L-methionine C00019
M423T263 7.170412692 0.000137754 0.002164502 0.007198112 0.026073824 1 1 1 2.349041121 Vv:V_S 0.238203254 7.30E-08 up 9712 M423T263 423.1247511 423.1208195 423.1259775 263.378 261.938 277.035 23 20 87587 259724.9808 112122.6757 152525.4191 216313.9683 248222.1603 492674.5094 74906.2823 92670.20365 100861.04 75216.56471 87015.36126 76922.55452 61213.79195 123428.6658 15462.36042 23032.20316 21277.75 29888.404 14728.0371 6294.723875 9284.019516 8247.899353 29849.43294 39810.7115 15029.88195 14615.03803 [800][M]+ [M+K]+ 384.167 19 18 202 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Catechin;Plicatic C09617;C10873
M423T310 2.820346617 0.000158813 0.002164502 0.00742352 0.026073824 1 1 1 1.627409484 Vv:V_S 0.344059658 0.035987047 up 9706 M423T310 423.0806577 423.0793001 423.0830267 310.275 297.681 316.746 23 20 56345 72198.81857 50994.81579 60732.31875 73672.29178 43389.58588 62448.22867 130030.5436 136022.8254 97025.89063 89987.42474 64737.62217 95462.40165 122005.3221 34177.29906 31320.51511 27623.99432 49417.76819 53091.003 27869.69115 54521.45565 146841.6933 26617.54438 123202.8507 187964.7847 118327.8187 160015.9779 [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
M423T316 3.255398528 0.000370938 0.002164502 0.011285822 0.026073824 1 1 1 1.920845113 Vv:V_S 0.272103561 3.69E-08 up 9711 M423T316 423.1226934 423.111418 423.1245619 315.733 312.461 318.186 19 19 76589 125014.3087 113848.0915 406797.676 165636.933 240742.9541 152117.1444 125798.5665 202406.7519 187078.6431 110398.2682 140491.9159 180218.665 104136.2416 206487.6031 37575.83496 35195.62147 25521.02374 14516.524 21457.2446 41462.86653 129135.9215 160583.0063 105001.1011 100362.5675 87674.19433 150216.2183 [M+Na]+ 400.129 36 14 454 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M423T368 3.527795112 0.000773447 0.002164502 0.01624502 0.026073824 1 1 1 1.864158088 Vv:V_S 0.081259065 6.27E-09 up 9716 M423T368 423.1458857 423.1437002 423.1473308 368.0335 348.181 386.094 34 25 29377 66094.25 77279.69053 130571.2653 43123.46688 33048.27778 56119.45255 59440.89269 52342.99056 55430.77013 57856.99091 51985.36696 45674.49913 58936.59635 54465.79923 23347.50829 15735.65438 16740.71579 25928.81536 20538.36425 24118.28132 30291.743 40936.93102 19656.15929 16730.23862 18057.1104 32598.19762 [802][M]+ 3 6 152 TRUE FALSE 0 0 1 0 - - - - - - 1 S-adenosyl-L-methionine S-ADENOSYLMETHIONINE 3 Asperlicin;Lamiide;10-Hydroxymorroniside C21148;C11644;C11660
M423T510 0.412512198 0.000483708 0.002164502 0.012625951 0.026073824 1 1 1 1.089851315 Vv:V_S 0.559554136 2.31E-08 down 9698 M423T510 422.9564709 422.9534827 422.9587286 509.8005 502.6 514.467 24 24 31930 2297.633625 3027.588571 2697.612 5279.90625 4587.714182 3459.049 81243.94575 40093.61868 37751.79624 31107.16 32845.39643 23078.9619 10857.65211 26600.665 4121.88375 2715.609375 4765.778 3795.414348 1496.766 3704.2565 13873.64493 17019.26667 27701.39636 13278.88 42296.72815 42729.46368 [797][M]+ [M+H-H20]+ 439.962 90 6 207 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M423T98 3.27932191 0.00188135 0.004329004 0.025991817 0.037313859 0.972222222 0.833333333 1 1.711551626 Vv:V_S 0.462773045 0.139628089 up 9721 M423T98 423.197044 423.1954484 423.1995154 97.95 88.275 111.754 20 19 12894 21586.41818 13821.384 11786.42273 29636.555 36911.24945 30232.80105 12214.98821 8437.4768 6555.036286 7440.154359 5690.665174 4629.674267 2854.069714 3105.909416 4173.4 3495.4205 2855.375556 7886.654286 4294.282353 5725.988364 5422.508874 5391.293062 4898.030526 3273.718507 5306.320777 4945.294419 88 3 157 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 8 Cinncassiol;Megestrol;Ethynodiol;Estradiol;Estra-1,3,5(10)-triene-3,16alpha-diol;Resibufogenin;Acequinocyl;Scillarenin C17648;C08151;C12724;C13077;C15350;C17058;C18535;C19643
M424T31 0.280634912 0.005124406 0.015151515 0.044893923 0.078198579 0.916666667 0.666666667 1 1.908490964 Vv:V_S 0.133130695 0.116502926 down 9749 M424T31 424.3620684 424.358411 424.3635396 31.37 29.834 34.499 25 25 9777 1512.93 7485.0852 2128.538073 4245.875929 2650.65 4651.24 5317.479538 5393.520714 5863.483696 6648.241667 4895.844444 4400.4 5190.580733 4590.1375 17026.79786 17168.00614 8867.245714 12041.92 13344.13606 3616.307385 7337.814118 17921.95144 16907.87833 15623.76952 12968.68095 11877.32576 [M+NH4]+ 406.328 2 1 44 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M425T306 14.79716672 0.001935762 0.015151515 0.026184767 0.078198579 0.916666667 0.722222222 1 2.982505275 Vv:V_S 0.22984301 0.077983225 up 9763 M425T306 425.1360716 425.133913 425.1375704 305.662 297.513 307.957 16 14 88487 229836.2974 285394.9667 19580.96923 324301.2253 337781.9207 162373.4448 37893.74812 38187.82059 38516.475 45258.21326 35395.68561 32253.20113 27482.45686 18708.07966 15458.17033 18004.50688 11381.94526 6859.762903 11976.91806 7360.36 21584.33169 27238.52791 25722.74394 82413.65818 24496.89224 27448.18085 [808][M]2+ 50 12 28 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M425T315 2.667830224 7.57E-06 0.002164502 0.002744951 0.026073824 1 1 1 1.281008842 Vv:V_S 0.617680281 0.077181631 up 9753 M425T315 425.0594826 425.0588174 425.0608609 315.438 305.145 320.935 26 21 225945 782970.8395 643082.7 721336.0121 670001.1478 745830.0376 627205.7197 671979.3044 572152.1819 322219.604 199968.2611 199310.8491 325885.5158 272525.1668 36309.762 342005.776 375914.1904 604794.0905 437029.6678 322311.1609 378776.3741 27334.073 60733.0573 40227.20457 196760.2939 31804.08905 61363.98894 36 21 831 TRUE FALSE 0 0 1 0 - - - - - - 1 versicolorone CPD-10169 0 - -
M426T312 2.415073006 0.000258838 0.002164502 0.009383749 0.026073824 1 1 1 1.192478756 Vv:V_S 0.561922374 0.08106695 up 9783 M426T312 426.0615285 426.0519436 426.0646914 312.371 295.4 320.935 36 21 38565 100001.5083 107238.6635 78451.50306 124932.9325 130274.6625 129687.1593 117689.6211 94503.74267 85422.14124 34896.1095 32802.56968 58191.20026 47719.64822 15511.14195 61507.99326 62635.896 97519.56337 72898.13735 55635.85824 69486.95 5157.907882 21462.25811 17352.97633 53397.70197 14053.08523 26216.93732 [M+K]+ 387.1 38 2 118 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Pyraclostrobin C18561
M427T262 0.321127298 0.001520348 0.002164502 0.023274397 0.026073824 1 1 1 1.70004995 Vv:V_S 0.551594979 0.071175266 down 9816 M427T262 427.1906406 427.1830042 427.1962681 261.661 252.005 279.697 19 17 2875 4639.83344 4756.239527 3976.39234 5744.8349 2163.374545 7258.20974 6820.772706 6691.753071 6146.355447 3529.383692 8099.481252 17489.157 5329.326545 7176.373363 4969.230682 5578.994625 13107.02867 3657.55 3522.705421 4722.586814 4244.01 13887.25781 15172.58235 6528.877895 12020.709 8886.528 [M+Na]+ 404.197 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M427T476 3.724496983 0.0009843 0.004329004 0.018339803 0.037313859 0.972222222 0.888888889 1 1.556801735 Vv:V_S 0.5353964 2.35E-08 up 9801 M427T476 427.0025615 427.001169 427.005356 476.313 465.865 491.968 21 20 8253 4372.903174 4603.689409 1922.09297 5054.572438 3361.96875 6468.017264 74339.7984 79151.57776 42502.88147 33973.786 27832.57971 36906.1875 78235.40614 9821.47608 3270.591 2180.08429 4577.996364 2687.397714 2128.211884 911.497 23313.09542 31024.37036 22681.57005 29688.4218 15391.36615 13070.09571 115 4 181 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Aluminoparaaminosalicylate C13104
M428T372 2.590986655 8.37E-05 0.002164502 0.005551504 0.026073824 1 1 1 1.877882487 Vv:V_S 0.109028441 0.068363389 up 9825 M428T372 428.0698439 428.0599758 428.0721555 371.9675 368.778 377.044 24 24 14695 44177.20263 36688.68 49398.84572 24022.94056 30487.99032 27547.01153 21599.52171 21929.46563 25481.84886 26169.735 24831.08636 27842.74316 25674.15529 27475.7264 10627.02344 11360.214 13554.2842 16010.76148 10563.00667 17460.882 49822.674 49436.49857 27074.44143 29538.08 26066.47909 27849.43525 [814][M]+ [M+Na]+ 405.076 3 5 81 TRUE FALSE 0 0 1 0 - - - - - - 1 adenosine 5'-propyl phosphate CPD-9429 4 Cefpodoxime;Cefprozil;Fentin;Ceftibuten C08114;C06888;C18728;C08117
M430T352 0.186566489 0.000581866 0.002164502 0.014192948 0.026073824 1 1 1 2.599900619 Vv:V_S 0.218505795 0.213896273 down 9888 M430T352 430.2995885 430.2970447 430.3043627 351.744 349.662 359.993 21 20 2734 1597.457534 1493.193333 330.1193324 1379.140974 680.41625 694.7857143 5429.896 3657.968588 4268.214267 3042.935 3260.406887 3714.7125 4812.6995 2824.976923 5148.022 3571.84 7308.576 4222.444794 4386.205909 5261.627692 2627.17875 1543.238667 2668.45 0 3354.983333 1548.612857 [M+K]+ 391.337 [M+H]+ 429.293 49 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M432T201 2.622425053 0.000829224 0.002164502 0.016775179 0.026073824 1 1 1 1.79329182 Vv:V_S 0.336769592 2.49E-08 up 9942 M432T201 432.1879073 432.1850175 432.1897333 200.6605 184.387 203.931 22 19 4399 34128.6288 18368.19129 22598.94267 15145.53759 15259.20724 11026.41392 18374.26377 7819.0049 8840.235529 12776.82031 13686.50363 18797.83683 16490.9375 8191.744133 10185.795 6021.907158 8936.961227 7902.456711 8375.571667 6583.543333 14545.35871 15710.90257 16914.12233 17491.14713 9736.464 17916.67187 46 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Oxidized C03887
M432T32 0.293987852 0.005235905 0.004329004 0.045554092 0.037313859 0.972222222 0.833333333 1 1.353292307 Vv:V_S 0.101150537 0.005016716 down 9940 M432T32 432.1719097 432.1674094 432.1751183 31.785 30.444 41.224 19 19 30772 2165.064 547.4526561 566.6156404 899.4695 927.8372383 684.8163123 6210.555882 6833.614345 7646.874667 7658.178235 7171.947 6042.650889 6819.0687 7444.988462 5413.6925 2583.377953 2160.4548 837.6142364 2446.722725 5271.36 22624.78556 31488.04364 27960.33012 55892.21308 32772.76951 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
M433T200 8.80930869 2.39E-05 0.002164502 0.003759538 0.026073824 1 1 1 2.453206844 Vv:V_S 0.3882834 0.203132131 up 9976 M433T200 433.1885572 433.1875291 433.1919228 199.6055 176.677 211.389 28 20 41948 300593.0715 155744.2832 451178.7907 105631.24 191642.4714 161044.5387 109732.7302 47829.0007 44501.154 66148.28818 42046.46128 99418.21647 110316.552 68491.67553 57501.51591 41148.50826 28926.06383 51115.20324 19429.09867 69933.06384 182585.1646 149727.2144 19346.90707 58207.58267 18289.16011 3456.355 [M+Na]+ 410.204 46 12 139 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M433T396 2.196833103 0.003175755 0.008658009 0.034160431 0.055991313 0.944444444 0.777777778 1 1.476127511 Vv:V_S 0.293424762 0.048026172 up 9955 M433T396 432.9831599 432.9820625 432.9846051 395.671 392.893 397.455 24 24 5184 21426.38939 8040.514286 12340.4975 25158.47692 24395.99211 19610.80759 7235.371765 10622.60248 15629.22976 14123.73015 16308.39735 20231.907 17288.23034 12424.665 11194.182 8392.716611 5229.02412 6013.613571 8042.92425 6466.235185 23866.53048 17251.04118 16761.86143 23870.27188 24386.57885 26769.08704 [M+2K-H]+ 356.064 18 1 44 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M434T258 2.679502353 0.001783553 0.008658009 0.025215155 0.055991313 0.944444444 0.777777778 1 1.722717692 Vv:V_S 0.637478484 0.25117735 up 9996 M434T258 434.1191398 434.115851 434.1233562 258.356 252.53 264.139 22 21 5681 15602.10474 12927.53235 8737.078903 16114.77133 21269.01586 22047.57088 30114.21834 26739.059 6288.343714 6862.40625 8728.122 18531.71133 20054.64343 4547.538857 11231.0912 9069.668294 8929.277368 15196.35 18527.33793 5695.803737 10115.20337 20430.65143 13532.52968 34595.30667 4421.865 12111.844 63 4 143 TRUE TRUE 0 0 1 0 - - - - - - 2 luteolinidin 5-O-glucoside;pelargonidin-3-O-β-D-glucoside CPD-15269;PELARGONIDIN-3-GLUCOSIDE-CMPD 1 Pelargonidin C12137
M434T310 0.197755533 0.005677456 0.004329004 0.047746674 0.037313859 0.972222222 0.888888889 1 2.121754524 Vv:V_S 0.673224294 2.04E-08 down 9993 M434T310 434.0590309 434.0528858 434.0629868 310.3375 296.571 319.238 14 13 27860 46075.58247 89124.07352 70420.26129 5079.488667 12205.82673 13535.4422 13525.49035 38878.38056 42889.36966 44261.29426 39427.75533 5198.633333 969.8896667 50621.00969 9403.361 6467.437421 55492.65137 12232.14696 9306.793125 33216.0499 3443.580909 26026.7786 2650.16125 28736.80502 25124.65632 3632.000263 [M+K]+ 395.1 [M+Na]+ 411.07 105 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M435T247 3.361066404 0.002531077 0.004329004 0.030458411 0.037313859 0.972222222 0.846527778 1 1.731827747 Vv:V_S 0.202385066 0.200765419 up 10026 M435T247 435.146788 435.1452821 435.1495484 247.498 236.223 250.768 24 20 12497 81083.02429 23189.26654 48939.17368 16350.23812 29448.31217 55068.94286 20428.209 18088.74229 22817.38081 14472.17211 13671.208 17390.52937 24049.72823 15938.58496 8613.706875 14391.45459 18144.60913 11096.3704 9576.044445 7704.276471 25613.61241 14263.62311 11128.579 4334.166 11366.76632 10996.75284 94 12 98 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M435T259_2 3.123412502 0.003615485 0.015151515 0.037091845 0.078198579 0.916666667 0.722222222 1 1.394029955 Vv:V_S 0.078389235 0.071682946 up 10029 M435T259_2 435.1824172 435.1812485 435.1843315 258.94 239.547 277.788 33 23 78677 23207.151 14767.33785 39069.56895 66308.4872 30303.72 56107.90812 130960.9309 126115.6289 125910.192 114478.6965 125459.463 116644.0685 147266.5044 120369.5843 10846.7234 7881.976667 28920.00714 6292.908353 7520.971053 8908.080623 431410.9627 299516.8339 86498.83816 112177.3034 51939.811 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
M437T389 3.199378426 0.002153986 0.004329004 0.027526538 0.037313859 0.972222222 0.833333333 1 1.844038548 Vv:V_S 0.274066361 0.091733653 up 10077 M437T389 437.1045903 437.1033566 437.1092998 388.6495 387.541 401.123 20 19 20901 70365.3375 39412.31368 94656.47 21232.519 42191.28237 38927.7035 42584.68108 37265.59269 22317.9054 22512.1596 24514.5978 19752.6195 25880.02286 33226.55055 10951.80176 9534.542362 13051.60468 18781.47928 9273.86625 35549.584 12056.56017 16702.64526 55336.14353 23761.81206 41645.18994 33127.46407 [M+K]+ 398.141 128 10 77 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 S-Adenosyl-L-methionine C00019
M437T395 3.065225069 0.005754311 0.004329004 0.048170993 0.037313859 0.972222222 0.833333333 1 1.638504423 Vv:V_S 0.229070053 0.021463345 up 10080 M437T395 437.1362852 437.1344556 437.1411907 395.288 384.226 396.551 15 15 20901 65651.4411 43160.445 99104.56377 21920.0885 45042.45612 39221.08234 35169.51063 23119.32937 19598.808 18196.54295 21205.82176 20780.41429 20641.90714 27732.865 15498.7078 3592.325455 14016.25785 12366.96207 10678.796 25779.12 5154.78 5202.745263 64869.90545 21402.52167 42844.79775 41813.35591 [M+2K-H]+ 360.211 18 5 77 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione;9-Fluoro-2alpha-methylpregn-4-ene-3,11,20-trione C15148;C15271
M438T32 0.248633081 0.005430409 0.025974026 0.046455977 0.107338005 0.888888889 0.666666667 1 1.840875454 Vv:V_S 0.284460471 0.293369625 down 10118 M438T32 438.3772211 438.3752469 438.3812507 31.524 29.834 34.499 26 26 11813 2230.433333 6197.006667 2262.393917 3979.207111 4276.512692 3630.27 6357.956 2389.3364 5499.927429 4297.6 3263.553333 4834.074 4008.332308 5403.726857 20284.744 25543.97875 11675.364 16604.88769 13328.244 3390.409091 8603.2437 20060.26333 22408.32271 20351.33308 20221.72385 16002.7475 [842][M]+ [M+NH4]+ 420.343 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M438T427 2.500226131 0.005118478 0.008658009 0.044875422 0.055991313 0.944444444 0.75 1 1.63980438 Vv:V_S 0.097014181 1.64E-08 up 10106 M438T427 438.0994106 438.0948473 438.1035515 426.7975 425.742 427.727 14 14 3076 5008.164286 9328.9625 10779.89722 8669.880476 9477.075 4359.507857 5107.943556 5089.959869 5150.819507 4341.750851 4131.2835 5438.016 4428.93625 5068.621597 2594.751923 3259.068 4139.015833 2533.066667 1693.105333 5460.430749 5788.023809 4536.986694 4556.858883 5483.539226 3469.601843 3509.414154 108 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Oxmetidine;Difloxacin C11803;C11234
M438T477_1 3.92929909 0.004029136 0.002164502 0.039377013 0.026073824 1 1 1 1.312768503 Vv:V_S 0.540238903 2.28E-09 up 10101 M438T477_1 437.987566 437.9829549 437.9885279 476.6605 470.365 488.697 20 20 13533 5040.560772 3603.844505 1964.364357 12021.01043 7972.863625 6805.829333 99637.34208 87271.15 75205.07924 64022.03468 50865.88218 117825.1466 161155.4764 11319.98261 7597.62432 1548.754425 3602.929033 4943.890941 3117.397 6990.46525 40781.2602 43009.47987 34490.202 125815.9994 15638.08875 17157.83778 [841][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M439T32_1 0.028811843 2.61E-05 0.002164502 0.003837189 0.026073824 1 1 1 2.633991495 Vv:V_S 0.402005838 2.39E-09 down 10144 M439T32_1 439.2088296 439.1986517 439.2112494 32.4365 18.239 45.057 24 21 106571 7262.632525 1899.15916 3296.023 1557.87625 1895.914125 5348.916254 65706.07832 61908.42873 60482.1929 64175.51222 67720.43314 66858.75 749.8902174 64929.99561 1352.447842 15280.81864 8255.394393 5931.86 1929.124545 8813.472834 113184.6485 95932.85 313688.6195 184631.6942 378743.8547 334420.6893 [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
M439T351 3.326444657 0.000950419 0.002164502 0.017878525 0.026073824 1 1 1 1.941026078 Vv:V_S 0.088692044 0.087338786 up 10132 M439T351 439.1197379 439.1144866 439.1213619 351.452 339.453 353.529 16 15 15479 53087.20479 40042.33423 55941.43083 21322.80828 23974.71281 46755.15333 37270.73527 32661.24211 34055.52522 32753.26714 39633.3464 36794.50714 30167.89714 33728.779 12803.5261 4015.647125 11480.04726 9316.762579 14688.48649 12935.46998 69517.71902 55378.8138 75244.46 23991.21213 59456.924 45971.71857 49 8 18 TRUE FALSE 0 0 1 0 - - - - - - 1 S-adenosyl-L-methionine S-ADENOSYLMETHIONINE 0 - -
M439T369 7.271291369 2.72E-05 0.002164502 0.003837189 0.026073824 1 1 1 2.463279658 Vv:V_S 0.025647317 0.024719585 up 10130 M439T369 439.1198777 439.11728 439.1218026 368.944 363.213 388.293 32 24 101604 161320.9605 217598.9889 123404.9305 77446.179 72466.736 109538.1347 159898.213 152035.3057 157967.6005 146944.5577 153710.788 154009.4357 151168.4633 144739.6712 29012.38087 17564.556 22661.69889 11470.30093 5595.725647 14358.63345 323251.0686 468721.197 30446.9385 177099.5571 53874.39537 174622.9295 [843][M]+ [M+H-H20]+ 456.141 3 13 44 TRUE FALSE 0 0 1 0 - - - - - - 1 S-adenosyl-L-methionine S-ADENOSYLMETHIONINE 0 - -
M439T370 4.263086713 0.002023562 0.004329004 0.02679169 0.037313859 0.972222222 0.833333333 1 1.925467608 Vv:V_S 0.161034523 6.84E-09 up 10124 M439T370 439.015299 439.004259 439.0167876 369.799 355.205 374.763 19 19 9569 18506.75412 13870.09882 34836.85765 5541.247143 15284.02546 17943.91385 8156.25 6906.795357 7557.141467 9524.96 9290.5225 8070.841538 10955.39311 9629.8289 3214.594406 1621.3675 2249.130821 11824.94077 2276.533125 5433.5662 2900.716074 2267.365461 3022.044285 631.7257894 4972.631786 2381.576782 [M+K]+ 400.056 3 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bis(glycerophospho)-glycerol C03853
M439T476 5.183753586 0.001513008 0.008658009 0.023222496 0.055991313 0.944444444 0.777777778 1 1.757742983 Vv:V_S 0.484467934 1.82E-08 up 10123 M439T476 438.9871598 438.9855069 438.990441 476.063 465.257 484.808 17 17 4106 1088 1620.294125 2266.479858 4141.424941 2351.524475 5370.33 33212.24294 21186.26067 22399.65 18154.6016 13190.84435 21628.63091 39591.76564 5390.907651 2936.802609 1068.305 477.6285714 1934.91792 1007.209836 2110.048137 11421.58859 18001.2667 8800.233 19856.4076 6653.307692 7193.660706 [M+CH3CN+H]+ 396.958 115 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Bismuth C13102
M440T366 4.736666512 4.37E-05 0.002164502 0.00450891 0.026073824 1 1 1 2.154879282 Vv:V_S 0.143178176 0.134901092 up 10160 M440T366 440.1238216 440.1220863 440.1264474 366.282 350.002 378.047 27 21 17457 34419.87368 23515.38737 24706.08 18045.91286 13514.36344 38597.3211 31560.055 31829.78364 29029.266 41962.57094 29277.55381 29106.13318 27984.61357 29255.27909 4200.907904 5804.869983 5512.306183 4545.702471 4831.021561 3818.46 64783.73571 81505.81905 17386.07143 31100.236 14314.14261 33774.419 [843][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M440T477_1 3.924787354 0.000488629 0.002164502 0.012625951 0.026073824 1 1 1 1.364269363 Vv:V_S 0.532971994 2.42E-09 up 10155 M440T477_1 439.9837547 439.9815105 439.9919519 477.0495 456.372 492.077 20 16 10812 4352.413753 2131.247281 1637.226285 2887.596947 3476.571248 3826.296997 18653.25914 26935.6937 30534.42567 30168.60955 28740.14114 48025.44593 60017.73114 6461.492 689.2572 1197.240064 2056.413503 703.95 1149.231233 1925.090961 89131.63608 114838.5504 31304.5455 36384.01013 17910.56762 38337.07652 [846][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M441T174 4.632143173 0.003154389 0.002164502 0.034023992 0.026073824 1 1 1 2.220341281 Vv:V_S 0.249805791 4.41E-08 up 10190 M441T174 441.1621211 441.1572203 441.1636358 174.43 168.853 190.3 13 13 3208 10811.47553 25286.27509 16157.2725 24301.98343 17086.4288 7697.243739 6496.4116 12164.771 15004.11509 11392.25235 7934.12 12890.06824 12291.72656 11883.37928 5755.841176 10597.68845 6474.340643 7031.568563 3531.927524 8626.600545 15638.14489 13228.29395 17184.24885 12697.92929 16430.35913 12010.5194 9 3 250 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Nimodipine;Flumiclorac C07267;C10990
M441T258 0.360040525 0.002963738 0.008658009 0.033059453 0.055991313 0.944444444 0.75 1 1.567434282 Vv:V_S 0.431188188 0.28155618 down 10194 M441T258 441.2079777 441.2029847 441.2098118 258.459 243.91 260.648 25 24 3176 5236.362 5278.735714 6726.440667 15981.11775 8749.013421 15248.35083 3913.686563 15046.84134 13092.16643 13509.11089 20973.03288 21824.4889 10854.3352 9829.3184 17297.04625 12445.11929 22187.60786 12710.23065 15957.92353 8028.53408 6769.796667 34102.78764 16028.89157 26453.30665 33207.563 14923.0125 [M+K]+ 402.246 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M441T366 2.67346228 0.000541222 0.002164502 0.013509878 0.026073824 1 1 1 1.664059328 Vv:V_S 0.07454739 0.046539347 up 10183 M441T366 441.1196755 441.1110817 441.1229589 366.282 349.662 382.857 27 22 8887 23162.556 13361.4 25105.01739 10801.84288 12607.51821 15326.46818 20609.14048 21019.73009 20190.77705 19397.73333 18323.36 18545.62913 16213.10655 17437.57412 8124.963595 5426.141563 4917.984706 2968.794 3378.765427 8794.05643 37328.82091 53520.01475 15171.38308 18362.86667 20564.31977 22440.02619 [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
M441T369 6.344491194 1.05E-06 0.002164502 0.001659917 0.026073824 1 1 1 2.681797909 Vv:V_S 0.477799449 0.153587518 up 10180 M441T369 441.089402 441.0800655 441.092353 368.778 338.716 375.801 17 17 6011 25627.87755 17304.97987 11296.07531 15396.11342 13097.24386 17539.52761 29727.799 29463.63269 17658.58214 14046.96343 5830.2 19120.88148 25653.53357 7873.270333 5121.301652 5475.433268 8062.074493 8381.879296 9539.4593 7135.634796 20089.92825 13090.185 16876.34286 7512.723846 34726.37395 17267.25 3 5 236 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Cephapirin C06896
M441T510 0.219777407 0.000471011 0.002164502 0.012528686 0.026073824 1 1 1 1.764435282 Vv:V_S 0.487771367 4.02E-08 down 10174 M441T510 440.9667216 440.9650684 440.9699517 509.525 503.22 513.817 22 22 6835 1234.955429 2378.91 993.0625 880.5706286 2128.2205 3243.392857 5858.323529 30607.32723 23518.62768 19704.04425 23071.40143 15053.703 5683.713882 17037.89895 2854.132054 3014.993 4057.5528 2727.9975 1494.04248 1504.2432 8037.000563 23714.55906 18338.34125 19822.42608 26665.60648 28878.49572 [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 - -
M443T399 2.224135117 5.03E-05 0.002164502 0.004740242 0.026073824 1 1 1 1.490577987 Vv:V_S 0.174022339 4.73E-08 up 10222 M443T399 442.9771182 442.9730505 442.978893 398.8325 395.503 405.737 26 25 10252 13820.48106 14033.34 11102.11667 17930.60345 16398.93142 12310.49556 12586.084 13991.43868 16524.77647 19074.685 16593.0694 15378.64506 15921.2917 10760.46882 8207.1925 10115.91033 6795.765 5558.056282 5595.2525 6761.48 31697.36471 35834.96941 25039.38941 23478.99429 29066.17365 17516.04588 [852][M+1]+ 18 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Aluminoparaaminosalicylate C13104
M444T201 5.712633827 0.000663257 0.002164502 0.015052783 0.026073824 1 1 1 1.926851802 Vv:V_S 0.244166034 0.187887748 up 10262 M444T201 444.2064387 444.2015501 444.2074388 201.054 188.864 204.976 31 22 64141 208546.362 95194.928 336220.42 77856.0848 94550.24789 93342.754 51357.15195 68764.69668 40320.3585 54850.17768 51650.1981 68723.87342 49666.0025 82337.9641 25976.073 14465.417 17629.20425 28038.51243 7251.249474 71582.44 13289.38386 14251.42702 3177.285588 6533.385938 1962.240824 7737.446741 [854][M]+ [M+NH4]+ 426.172 99 13 222 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 UCL C13788
M444T308 2.803781872 0.003213819 0.015151515 0.034369918 0.078198579 0.916666667 0.722222222 1 1.500352713 Vv:V_S 0.53628074 0.219891528 up 10255 M444T308 444.0631113 444.0583824 444.0708884 308.377 300.763 319.193 17 16 8136 32474.06014 43900.71741 23128.35957 35285.98019 56515.88963 23353.616 42433.88214 22322.263 26399.14873 11451.35256 22751.0711 25413.05302 22222.75712 1129.909 10071.072 9527.870667 24795.08886 35084.49584 9580.478143 13201.42655 15753.27765 22099.14936 19593.08405 27674.72449 20721.0258 24827.62151 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
M444T344 0.342153424 0.003883599 0.004329004 0.038597622 0.037313859 0.972222222 0.833333333 1 1.566169323 Vv:V_S 0.296406269 0.052877525 down 10249 M444T344 443.9391591 443.9367265 443.9440009 344.406 340.676 360.442 17 17 1053 2177.216462 1048.825385 1513.182222 2074.513385 2353.140833 1983.046154 984.0425 1202.774857 1446.188943 962.0605469 1497.2 1771.903571 743.585 933.114 1462.11 4135.430526 2424.9645 825.13375 2191.451778 2283.410786 0 0 0 0 0 216.5414262 [847][M+3]+ 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M444T510 0.300869674 0.003405765 0.002164502 0.035783361 0.026073824 1 1 1 1.425384026 Vv:V_S 0.507092849 7.68E-08 down 10248 M444T510 443.9297499 443.9249522 443.9332191 509.559 503.87 513.81 20 20 6493 1363.767 2164.1 733.6509705 599.0114583 1944.151167 1954.821429 1698.752 22382.73529 21837.78222 18640.29629 21965.83421 12715.38442 6838.022168 14328.351 977.8757143 2072.905846 4315.25 1771.669671 926.812793 1380.628021 6485.3525 15866.81071 12857.23808 13963.83971 22285.91486 24094.50209 [M+H-H20]+ 460.928 90 2 65 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M445T261 3.296377011 5.28E-05 0.002164502 0.004740242 0.026073824 1 1 1 1.816834501 Vv:V_S 0.079166729 0.066005342 up 10284 M445T261 445.1311621 445.1288301 445.1320216 261.107 250.879 262.59 19 18 32079 42400.82526 44864.13948 62715.13043 52585.83955 59652.8933 95139.32811 64172.87756 77167.92443 69448.89 65052.7061 72872.562 69053.11875 62314.83633 59731.71556 16093.54076 18744.68604 17346.97905 16740.86401 10999.13087 17797.97094 90488.7404 96657.03935 35551.22129 189360.1349 13821.99405 57678.36646 [857][M]+ [M+Na]+ 422.147 42 14 199 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Asperlicin;Lamiide;10-Hydroxymorroniside;9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione;Hetacillin C21148;C11644;C11660;C15155;C13980
M445T384_1 2.140175699 0.002450103 0.004329004 0.029850632 0.037313859 0.972222222 0.888888889 1 1.277420084 Vv:V_S 0.190891195 0.080159157 up 10278 M445T384_1 445.030296 445.0259137 445.0324122 383.8935 380.708 385.044 16 16 11169 47657.59359 29839.63918 30542.33499 26379.19725 25803.20748 30710.18667 19626.33805 19477.70337 15041.28716 11927.34176 14861.03368 15529.10311 14161.135 10614.35786 17368.09176 25818.55374 15553.32831 8526.124403 10919.15326 10059.67894 14805.69286 9817.12305 3508.746152 5972.342131 4707.147736 6395.162222 [M+K]+ 406.068 160 6 102 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M445T409 0.386724196 4.17E-05 0.002164502 0.00450891 0.026073824 1 1 1 1.671648778 Vv:V_S 0.14094385 0.065353815 down 10293 M445T409 445.2394934 445.2362679 445.2462819 409.385 404.839 411.423 17 17 3076 2977.807576 3220.288889 2184.32 2463.234787 1996.0125 1824.662222 4014.991333 4501.520833 4182.799706 5658.896154 4945.236364 4733.596115 4473.512515 5556.531235 6593.032 5258.487214 5200.306364 4380.09 3495.264 6302.935438 7868.084211 8038.224866 1083.506 2180.029091 7846.889984 5740.469993 [M+H]+ 444.231 16 3 68 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M446T198 3.428290442 0.001606561 0.004329004 0.023885302 0.037313859 0.972222222 0.888888889 1 1.955514388 Vv:V_S 0.273351196 0.226887951 up 10313 M446T198 446.2011443 446.2001012 446.2091135 198.127 193.616 207.32 17 15 4101 19289.79246 10466.10419 30462.29047 6206.157864 13775.69785 9866.623143 6560.057937 11254.782 13065.96378 8989.996471 14212.22489 13011.56504 12092.442 16469.02878 5442.590953 3294.81665 4437.783669 3510.464919 2789.206567 8795.790816 19768.30154 22923.53357 21818.8272 15472.19242 23876.0444 17166.89325 46 1 33 TRUE FALSE 0 0 1 0 - - - - - - 1 furcatin CPD-14703 3 Idanpramine;Leu-leu-tyr;Furcatin C17728;C11331;C10458
M446T478 2.641745412 0.004963685 0.008658009 0.044244157 0.055991313 0.944444444 0.777777778 1 1.322334259 Vv:V_S 0.521060739 9.51E-09 up 10300 M446T478 445.9788426 445.9757622 445.9805235 477.547 465.083 485.309 24 23 19494 16372.44474 16121.13 7675.6405 23578.32273 22205.93 32108.54006 164393.3987 138798.6781 92940.48695 77771.364 64899.1 75601.03874 169493.139 16737.11909 20416.39514 13071.72167 18033.5808 14375.01571 10020.64852 20673.76276 43277.12375 48294.28528 45416.52805 31660.95583 26405.28125 25247.11069 [855][M+1]+ 120 7 54 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T363 0.246894402 2.08E-05 0.002164502 0.003677091 0.026073824 1 1 1 2.146561453 Vv:V_S 0.293739565 0.161396066 down 10339 M447T363 447.1576912 447.1556168 447.1594041 362.744 360.644 363.874 13 13 4828 4603.306891 6841.776208 8196.856465 3367.819125 3726.06994 6943.34025 8156.228958 10501.05439 10811.17225 17158.52328 9568.370091 7623.110526 8864.3511 12360.91265 21807.81295 9362.51027 17889.42125 19449.42188 18449.7037 20227.64085 6207.762351 5515.661357 18774.07923 3320.075572 17984.17804 12242.45605 51 3 119 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 4 Chitobiose;Silafluofen;Abyssinone;Lonchocarpol C01674;C18412;C09319;C09724
M447T371 2.190072391 0.000147558 0.002164502 0.007248272 0.026073824 1 1 1 1.461737324 Vv:V_S 0.094593083 0.066653788 up 10329 M447T371 447.0287816 447.0259121 447.0317846 370.972 367.977 384.235 29 26 26114 54159.08909 33369.42856 24800.92442 34399.8811 44191.68054 38092.68119 29276.46035 30657.69474 33898.52495 35465.68421 36293.62947 33501.75789 37591.54602 32734.53085 14236.598 18368.88641 19996.04828 16150.39116 13152.95231 17209.92208 68730.13125 42795.11795 58277.50688 49728.77412 97957.01121 84291.51968 [860][M+1]+ 3 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T400 6.060511035 1.24E-06 0.002164502 0.001659917 0.026073824 1 1 1 2.33894106 Vv:V_S 0.367135007 0.021669264 up 10343 M447T400 447.1816059 447.1795591 447.1842418 399.601 398.452 401.549 14 14 13888 30235.68189 37160.93333 43517.4915 23115.36236 19437.51758 21102.85294 13579.11333 11729.66711 9809.883333 10108.53053 9141.436526 7819.0184 10316.025 20883.4599 6291.088516 4329.521901 5662.908083 4556.562559 2803.830109 4361.072446 5363.254314 5696.802246 6174.441483 4813.006709 6137.652534 5958.077711 [M+H-H20]+ 464.196 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M447T509 12.7093413 0.001844007 0.002164502 0.025757596 0.026073824 1 1 1 2.879113019 Vv:V_S 0.755621704 1.82E-08 up 10354 M447T509 447.4675312 447.4655502 447.4681979 508.529 504.335 512.246 14 14 11961 0 0 0 0 0 0 55787.10747 18349.65567 15425.04169 14935.35262 11301.69857 18856.15829 30074.7 1980.3 164.5858765 0 367.5150146 58.91429036 62.67353703 616.18009 26789.38333 18337.84792 6210.658333 10218.61742 4774.273333 5508.646 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M449T183 0.106877552 0.001651354 0.002164502 0.024299088 0.026073824 1 1 1 2.402383324 Vv:V_S 0.346492968 0.058842579 down 10412 M449T183 449.4082735 449.4046807 449.4105368 183.215 169.832 196.338 16 16 2734 781.6730909 340.6132622 0 211.3294601 492.2511749 518.3572266 0 937.469 759.2625 1360.128 1447.201 1855.2976 1141.308 588.0333333 4190.925 6309.76955 1916.073333 1073.366 5150.018 1059.769428 466.8266357 1194.293333 9951.115714 0 3511.823538 264.8585554 167 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Octacosan-1-ol C08387
M449T236 5.281689107 0.000146079 0.002164502 0.007248272 0.026073824 1 1 1 1.60427478 Vv:V_S 0.151507849 0.11693808 up 10399 M449T236 449.1623752 449.160939 449.1719213 235.6585 223.591 264.054 38 23 259851 764665.4024 695654.1089 2887526.496 901558.448 1508731.38 1218042.529 380639.0396 300808.352 354282.0115 305201.7136 358900.5137 394764.1549 317393.3333 444919.7921 189259.5065 146236.0032 196076.2793 221219.9904 249818.3317 472696.38 26330.70798 25519.89746 83777.72061 23527.65067 8805.92 22954.175 [871][M]+ [M+K]+ 410.199 39 13 466 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 SB C11742
M449T309 0.13715086 0.003142544 0.002164502 0.033927357 0.026073824 1 1 1 2.342929364 Vv:V_S 0.520963227 0.152593516 down 10389 M449T309 449.0853786 449.0768737 449.0883909 309.0495 306.023 320.67 20 17 24255 35137.96158 16086.55 17718.12426 22980.13109 19456.93157 35487.49033 44103.9064 36943.98863 71109.18325 79044.3784 79262.6027 60901.60374 30394.63702 5638.152 147778.0694 87715.18421 39578.27851 30774.13241 31521.71111 275971.3352 40122.3365 91800.52609 13324.234 28759.02633 9527.163871 22710.6 [M+K]+ 410.113 35 2 117 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 MM C20928
M449T383 0.306757589 0.004368138 0.004329004 0.041483196 0.037313859 0.972222222 0.833333333 1 1.830595909 Vv:V_S 0.520268731 0.134676978 down 10401 M449T383 449.1624407 449.1590018 449.1716803 382.676 375.561 403.558 28 20 7861 3784.6 8804.955 18700.29467 2810.518571 8775.344348 13724.9 6570.549 10745.86437 23773.57034 14458.27765 13855.37729 5413.4925 7759.407692 9298.727364 38843.25313 15692.59033 15229.64104 34934.76 10357.24714 18948.29682 6465.761932 5725.341655 14844.38554 18455.42629 7072.24 6791.208 [M+CH3COO+2H]+ 388.142 23 7 407 FALSE TRUE 0 0 1 0 - - - - - - 0 - - 1 N5-Dinitrophenyl-L-ornithine C04541
M449T434 0.100572135 0.00187326 0.004329004 0.025991817 0.037313859 0.972222222 0.859722222 1 2.648441162 Vv:V_S 0.34490949 0.258029312 down 10390 M449T434 449.1067984 449.1050925 449.1090016 433.9875 429.895 445.377 20 18 14822 14234.71857 4227.935927 4709.206848 2886.77416 5304.8967 3596.898473 17726.20763 18932.00195 18530.85357 17689.64421 19330.48705 22995.2319 39486.17444 18300.45706 66195.60986 36366.36909 30801.92824 22571.86606 10094.03187 198202.3941 19559.09205 9618.328152 19673.81636 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
M449T453 0.146238498 0.000148986 0.002164502 0.007248272 0.026073824 1 1 1 2.19369783 Vv:V_S 0.77662475 1.79E-08 down 10383 M449T453 448.9714814 448.9681355 448.9766921 452.826 439.372 463.521 25 19 5122 5019.626389 7599.977 5693.912195 4939.018182 4236.624 6699.8175 3439.059333 3545.478638 2868.677555 3425.280888 9601.292217 14938.7916 1989.309082 12051.18 3305.284 2399.815385 6895.48 2417.142667 5558.124818 5861.930412 15370.0743 16370.46588 15544.15227 18078.69808 14128.41114 16072.60909 [M+2Na-H]+ 404 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 UDP UDP 1 UDP C00015
M450T236 2.827924977 0.000317306 0.002164502 0.010362694 0.026073824 1 1 1 1.249176581 Vv:V_S 0.228959999 0.228336588 up 10423 M450T236 450.1656029 450.1642275 450.1749829 235.877 225.36 263.912 32 22 44587 145897.8845 144824.9257 211821.4176 178189.6163 168572.94 249248.4325 76664.36841 119716.7975 71539.50729 60668.08518 70570.05686 79049.72857 105932.695 81571.27248 54002.50883 31080.18863 80428.44898 70561.49313 50613.30909 92041.66067 12578.79 9896.034615 23932.02652 6791.8725 9281.068148 13708.50128 [871][M+1]+ 39 2 91 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M450T318 0.457697373 0.000453715 0.002164502 0.012385526 0.026073824 1 1 1 1.299206701 Vv:V_S 0.290797378 0.208014109 down 10424 M450T318 450.1652407 450.1638286 450.1728423 318.2765 312.722 321.427 14 14 8542 8015.303772 8510.996416 9760.772 4079.806667 7663.699597 6647.725836 11705.14059 12483.97005 20500.6464 17247.755 12577.85588 12825.46771 10087.218 8680.245 10448.97389 15832.09048 18288.75094 10094.44336 8602.792812 15766.04064 39084.66936 26725.95652 23883.59745 45715.33025 26924.25882 21050.16875 [870][M+1]+ 25 2 87 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Acetophenazine C06807
M450T477 3.067355529 0.002210905 0.002164502 0.027860244 0.026073824 1 1 1 1.542473895 Vv:V_S 0.482501054 0.084130406 up 10415 M450T477 450.0105343 450.0082199 450.0141418 477.44 473.766 483.209 13 13 2048 3768.825211 1801.971334 1608.623317 3345.324829 2971.3986 3930.719306 8330.973677 9384.707769 9896.104755 11630.27438 7074.959118 17940.87936 20269.54441 4668.196144 3619.429546 755.5104283 1837.610016 1634.650692 1284.974716 3398.031121 14466.75952 22832.26415 7245.435217 5298.410588 6122.525238 9052.4389 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 adenosine 5'-phosphosulfate APS 1 Adenylyl C00224
M451T200 2.793204976 0.004874137 0.004329004 0.044013233 0.037313859 0.972222222 0.833333333 1 1.479306999 Vv:V_S 0.245207195 0.198860085 up 10444 M451T200 451.1674477 451.1656151 451.1688875 200.011 190.864 203.195 25 19 24264 152068.95 95583.73158 192901.968 39817.656 80474.7 114504.1886 96202.89945 108123.1224 42681.98129 78252.87646 66573.68709 90903.12724 100853.2251 79698.49719 48018.96917 27434.7615 42788.84559 40259.99536 43396.88697 95490.72436 37475.54833 29536.88986 25915.43983 29954.99108 33455.22062 31066.79053 [872][M+2]+ 46 5 109 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 N-Acetylaspartylglutamylglutamate;Dihydrozeatin C20776;C16445
M451T235 2.625008811 0.000934985 0.002164502 0.017730028 0.026073824 1 1 1 1.521989641 Vv:V_S 0.18948725 0.150240779 up 10447 M451T235 451.1672124 451.1666318 451.1683816 235.14 223.591 239.111 19 14 18656 32440.06912 32972.329 50491.80712 23808.345 68702.72436 55422.0387 22556.22 30691.47632 17880.70343 26614.27545 22385.99525 26923.23636 29848.65955 31578.97683 22734.43098 10999.71368 19955.00625 10530.189 15927.0779 22873.16771 15772.70057 24856.50711 163631.9794 48849.46556 16518.81697 73718.59271 [M+K]+ 412.205 106 4 174 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M451T33 0.13754775 0.001226478 0.004329004 0.020711761 0.037313859 0.972222222 0.888888889 1 2.507989871 Vv:V_S 0.38659245 0.061761344 down 10456 M451T33 451.3608805 451.3576799 451.3631267 33.2245 31.338 35.97 14 14 4699 820.6524014 2944.111154 678.1915508 1637.234667 1809.652308 1371.651667 1560.013 1352.223449 901.308204 1657.784317 2296.626291 1555.047572 1231.394027 2836.56 7040.283933 9476.106882 3714.172992 3334.585714 3545.5 1017.004123 2857.19 5596.80264 5323.18325 4886.829896 5840.615607 5655.055385 [M+CH3COO+2H]+ 390.321 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M452T199 5.379131355 0.000164862 0.002164502 0.007545509 0.026073824 1 1 1 2.211695522 Vv:V_S 0.417294188 1.43E-08 up 10465 M452T199 452.1690878 452.1576513 452.1720711 198.784 192.52 204.337 29 23 5810 41770.06698 16831.32611 30944.67163 12619.97897 27621.98441 21159.28929 16550.00381 18595.78122 13684.671 7187.429722 5938.996 9684.895941 22277.84787 17428.22667 14229.16585 10671.13153 9503.22898 8248.272973 2990.53125 11645.48571 8928.949615 3976.173429 10800.28135 10876.72103 6060.805 11144.51021 [872][M+3]+ 46 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flucythrinate C14524
M453T222 0.288352554 0.001802878 0.004329004 0.025263935 0.037313859 0.972222222 0.833333333 1 1.899969091 Vv:V_S 0.534317939 0.118962301 down 10502 M453T222 453.2668741 453.262952 453.2695062 221.671 207.973 226.154 13 13 1367 1193.855727 1407.922067 2024.155 1586.021053 931.0867071 759.9334946 595.1734 1968.493652 3389.7769 2670.112588 3529.493647 850.0256667 1322.750514 2473.760141 2153.820467 1607.124235 3736.399 716.6857491 1852.279027 1838.010429 5615.403149 4255.423111 3435.766653 3957.163269 5045.481667 3513.186694 164 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M453T322 4.17635437 9.19E-05 0.002164502 0.005778327 0.026073824 1 1 1 2.189652577 Vv:V_S 0.269921462 0.026542341 up 10484 M453T322 453.1352801 453.1328851 453.1378758 322.316 316.572 325.175 23 23 14548 38637.89853 40203.02521 60884.21405 39428.81867 51228.28947 63885.46356 30115.372 32579.44933 34058.87595 31839.39 35359.31429 51880.33212 52588.47135 26342.03384 25598.82845 15484.0831 18347.86 8045.592214 6804.313043 12310.56727 36508.35956 33012.616 96634.13929 52214.62036 75613.83153 92520.89112 [M+H-H20]+ 470.149 25 6 171 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M454T193 3.078845505 0.00438754 0.004329004 0.041600247 0.037313859 0.972222222 0.833333333 1 1.82647882 Vv:V_S 0.199563032 0.063508881 up 10517 M454T193 454.1754325 454.1686863 454.1770095 193.411 179.007 197.129 21 20 4432 8255.141888 18140.94746 23108.27067 18487.96739 11427.51724 8614.989288 20499.92685 17592.49781 12457.96883 14448.09075 12015.33333 16565.49967 15042.20444 10574.56 4327.844348 6367.795422 8345.616283 4908.591429 5256.786701 4301.262868 19101.18695 15096.52725 12482.16991 7095.484038 12298.56 13079.118 [878][M+1]+ 76 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Glenvastatin;EXP C11699;C15554
M454T243 3.719218235 0.005920455 0.002164502 0.048967924 0.026073824 1 1 1 1.398887639 Vv:V_S 0.246999166 0.056133229 up 10506 M454T243 453.9590148 453.9563374 453.9626768 242.887 239.464 245.36 18 18 1843 5126.485 3975.702337 14858.41607 12287.30112 14555.04571 4814.459527 6367.815579 5493.412421 4585.466091 3570.353333 2614.671316 4511.019 5551.707368 4077.52027 6250.484 5834.805882 1729.7175 5882.495455 1760.521176 3712.108235 1305.552798 470.7301025 432.9532325 648.0045803 779.8822202 529.092 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M454T33 0.234843952 0.005574898 0.008658009 0.047256001 0.055991313 0.944444444 0.777777778 1 1.996489462 Vv:V_S 0.100380959 0.063505332 down 10527 M454T33 454.3724235 454.3694665 454.374828 33.0835 31.654 35.97 24 24 9746 1247.341 2468.205 904.5364756 1589.26 1927.25 1733.80225 3345.475286 2922.3 3098.73961 2834.0425 2769.55 3117.835 2932.191429 3609.153429 8099.65 15049.13367 3819.415385 5886.045 5996.306977 1789.846154 3720.7165 8382.188571 9820.369565 6868.899857 9266.438571 6815.134545 [M+NH4]+ 436.337 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 demethylphylloquinone CPD-6947 1 2-Phytyl-1,4-naphthoquinone C13309
M454T449 0.495470951 0.002736806 0.004329004 0.031574763 0.037313859 0.972222222 0.846527778 1 1.405175443 Vv:V_S 0.352018959 0.139412314 down 10515 M454T449 454.1476305 454.1450097 454.1566209 449.203 434.996 452.119 16 16 1521 8953.861727 4302.105263 8180.090485 3967.635294 4919.971875 4283.4961 3735.783333 4365.779478 2939.701786 6877.682609 7883.401355 7810.098907 4552.894286 5421.1551 4869.508696 6320.112317 7853.557599 3719.441053 6463.23 6795.542222 11030.21912 9227.415039 9169.512953 7716.730764 8138.547241 8605.547764 [M+H]+ 453.14 153 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M458T206 7.096565327 0.002637682 0.002164502 0.031086261 0.026073824 1 1 1 2.472069817 Vv:V_S 0.288983372 0.292223451 up 10605 M458T206 458.2219062 458.2205409 458.2245736 205.581 193.719 209.137 21 17 13852 102208.4578 42493.45435 103782.1069 12659.12083 59265.6256 22027.93165 21784.48567 6893.946 21827.388 18723.70663 20974.43604 14675.90571 16270.18476 16077.49889 5444.554579 9201.052544 7073.187646 8904.46875 6149.414342 7102.460222 24781.49601 23622.85088 20789.44303 38548.902 26387.32318 29704.88213 [M+H]+ 457.214 145 5 53 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M458T302 10.67970521 1.38E-05 0.002164502 0.003303057 0.026073824 1 1 1 2.430273334 Vv:V_S 0.54189257 3.03E-08 up 10594 M458T302 458.0365552 458.0331338 458.0433814 301.6365 298.592 313.936 14 13 9387 22001.58521 11553.064 15018.4916 10351.45145 29531.41829 8372.137154 5508.533067 4792.188385 2995.549294 1681.128333 1110.12 3459.19635 4567.155922 1004.698979 3568.755864 5291.909834 2515.29575 9581 4221.433101 7405.098 1974.077474 663.1948765 652.7367946 1412.034725 753.8550456 163.703125 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M458T36 0.249597079 0.000159116 0.002164502 0.00742352 0.026073824 1 1 1 1.717878148 Vv:V_S 0.510581241 2.40E-08 down 10606 M458T36 458.2224165 458.219011 458.2319889 36.319 33.582 43.842 15 13 8107 1798.726154 1357.393183 1631.840098 1911.279535 1865.465345 2711.486027 4592.19728 3767.2425 4182.075615 8088.188839 11963.13496 5180.196 2767.451875 6819.235733 3080.020288 1537.989513 1709.361485 1597.184072 2144.576935 2411.372313 9793.971604 12773.34917 21214.69888 7477.021429 30423.17571 17440.87574 [M+H-2H2O]+ 493.238 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M459T145 4.574414441 0.000391857 0.002164502 0.011480278 0.026073824 1 1 1 2.380136136 Vv:V_S 0.184198133 0.178435183 up 10619 M459T145 459.1461504 459.1436996 459.1535775 144.721 130.619 161.688 20 16 5834 14346.84775 27120.54018 44812.42881 13042.28591 37206.11964 27302.50286 14866.37568 10385.41183 9602.608 13106.64352 9538.409714 14300.61664 11223.87304 9271.305 2550.011636 4701.812427 9907.380635 7808.794295 2774.127111 4611.250381 15154.83003 16671.15998 13142.98807 12093.69644 15499.33666 17184.76229 [M+K]+ 420.19 22 2 86 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M459T319_2 0.18239023 8.22E-05 0.002164502 0.005551504 0.026073824 1 1 1 2.339822201 Vv:V_S 0.392546821 7.14E-08 down 10629 M459T319_2 459.2149021 459.2073971 459.2198251 319.086 314.592 320.281 15 15 7860 7956.09042 7467.07658 9686.916574 6908.234331 6081.545789 7985.04 5947.344 9173.188477 9705.567273 8248.125 14725.82375 10916.108 5766.78 16257.52462 9618.7792 8656.013333 26582.3775 9948.717393 3087.556327 9251.284 16396.35711 20269.547 22032.17667 30016.11955 34533.848 23060.06 [M+Na]+ 436.223 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione;9-Fluoro-11beta,17,21-trihydroxy-2alpha-methylpregn-4-ene-3,20-dione C14664;C15269
M459T43 4.275042742 0.000987118 0.002164502 0.018363215 0.026073824 1 1 1 2.114621587 Vv:V_S 0.39977583 0.281118473 up 10621 M459T43 459.145803 459.1412477 459.149243 42.952 33.098 55.259 15 15 12200 7210.554611 15313.64511 7970.127081 9189.173067 13360.94815 9791.026553 7025.645143 5511.361167 5087.374231 3664.13 8974.978495 5341.872 10702.13261 11112.98432 4902.187026 2103.333857 5910.194443 2288.0636 857.164 1614.512308 18299.59476 3200.703545 36323.83728 2293.921333 19950.54072 27824.91624 77 4 55 TRUE TRUE 0 0 1 0 - - - - - - 1 rhizobactin 1021 core CPD-12313 0 - -
M460T211 2.90512896 0.001871841 0.004329004 0.025991817 0.037313859 0.972222222 0.833333333 1 1.762056698 Vv:V_S 0.476308649 3.50E-08 up 10658 M460T211 460.2512234 460.2478524 460.2570557 210.7695 201.402 218.039 14 14 3046 12274.49388 6723.958669 6329.541286 3569.155498 5688.943861 6056.354192 13040.925 10803.5207 5268.280632 6033.302278 5741.259 5845.569032 10172.43593 1971.118 4525.800219 2355.7164 5281.951316 2581.667842 1682.183259 5390.86897 24478.182 21228.61788 9839.175 15199.34344 9660.186588 9098.092353 [894][M+1]+ 152 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cerivastatin C07966
M460T408 3.690547879 0.001151766 0.002164502 0.019943029 0.026073824 1 1 1 1.499294903 Vv:V_S 0.914931624 0.236578335 up 10642 M460T408 460.0412141 460.0369052 460.0433267 407.5565 405.581 408.913 16 16 4032 10990.17214 4929.36 2975.086891 10295.89 10467.6816 8143.032077 4634.748923 1735.21697 2155.4395 2850.6775 1471.233333 7464.7375 15724.74769 5440 11193.125 7091.18025 1887.981107 11897.30771 12993.64949 6828.55075 2451.17998 500.4806885 1435.491741 1576.844506 682.6006109 1388.286244 16 1 23 FALSE TRUE 0 0 1 0 - - - - - - 1 glucoraphanin CPDQT-280 2 Sporidesmin;Glucoraphanin C16768;C08419
M460T44 6.656621495 0.000266313 0.002164502 0.009439411 0.026073824 1 1 1 2.377479998 Vv:V_S 0.316886862 6.16E-08 up 10646 M460T44 460.1236393 460.1199977 460.1255494 43.937 42.094 55.133 16 16 5464 13792.69375 12911.6328 13702 12409.48073 27905.36029 22591.86765 10878.94241 8263.45835 4770.415107 9445.977321 8185.914118 3402.36 7364.66625 6685.72 2566.91296 1248.124033 1440.071599 9805.685867 3271.754592 1769.933077 1334.971898 1910.044463 3512.279156 1513.101339 2362.494934 2500.974965 79 3 26 TRUE FALSE 0 0 1 0 - - - - - - 1 (-)-epicatechin-3-O-gallate CPD-16530 1 Topotecan C11158
M461T261 4.280496997 0.00037341 0.004329004 0.011285822 0.037313859 0.972222222 0.833333333 1 1.99921333 Vv:V_S 0.400324778 0.104445028 up 10678 M461T261 461.1044778 461.1031256 461.1103614 261.107 250.268 277.657 23 22 22484 30117.59795 14598.48122 35546.83708 36137.19205 43391.81127 41804.83556 14281.4335 28704.83595 26748.888 34216.03818 35687.13474 26098.49667 22191.29025 53153.81272 3039.0875 2386.008083 3276.15625 8652.128513 5628.786103 4295.867297 7222.02 43706.56675 3564.091385 114645.7244 6024.8805 35992.61229 [900][M]+ [M+K]+ 422.147 42 8 156 TRUE FALSE 0 0 1 0 - - - - - - 1 wogonin 7-O-β-D-glucuronate CPD-12728 3 Asperlicin;Lamiide;10-Hydroxymorroniside C21148;C11644;C11660
M461T348 2.492018341 8.04E-05 0.002164502 0.005551504 0.026073824 1 1 1 1.567724975 Vv:V_S 0.417835678 0.115920788 up 10675 M461T348 461.0353754 461.0336856 461.0442389 347.9545 339.913 357.266 14 13 4784 8148.54701 4110.78427 7582.587312 4429.275323 5508.528385 5229.855437 18677.0925 19921.58143 10958.00117 10539.53303 6595.873313 15775.55283 16006.44167 4694.562988 4488.012022 3408.645148 4470.430046 6218.445387 3788.556 5179.075269 15762.84667 4419.966667 5822.08 3145.060539 4114.907333 3209.900667 119 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-Sulfotrehalose C20985
M461T433 0.327479136 0.001075248 0.004329004 0.019100254 0.037313859 0.972222222 0.874305556 1 1.290050428 Vv:V_S 0.445039152 0.079044985 down 10674 M461T433 461.0259733 461.0241319 461.0266304 433.0255 429.325 434.989 14 14 7371 1238.825802 442.6773966 565.1709137 1183.691406 735.8823166 804.1051745 6215.024 10484.71588 12037.41884 8446.826923 9499.9626 6783.779467 4526.25 1819.794375 2403.085866 1698.970011 1985.246218 1149.249084 624.2454798 2664.898499 30045.69694 10359.74567 7006.8098 9183.336667 3334.741667 2762.052857 148 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M462T344 5.030253 0.001135083 0.002164502 0.019757374 0.026073824 1 1 1 1.810164002 Vv:V_S 0.508351295 0.101237797 up 10694 M462T344 461.91206 461.910122 461.9139254 343.621 341.633 347.574 13 13 4600 7160.762 2894.365217 5157.458182 9116.574062 14392.19647 5607.9975 1921.846051 1626.807617 670.298877 481.4460689 481.412439 1437.312026 1879.50131 905.0936605 3053.421818 6474.88 4396.462385 840.1511667 3832.022118 2831.4 0 295.6213989 0 219.7031109 0 199.483605 4 1 34 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M463T252 0.092744154 0.000939705 0.002164502 0.017762237 0.026073824 1 1 1 2.819162159 Vv:V_S 0.285233026 0.108884246 down 10737 M463T252 463.1520284 463.1492757 463.1553487 252.4285 235.86 256.516 18 15 36044 18194.7206 13073.75132 21390.00108 13637.04851 17990.37881 12468.75718 37126.77694 61062.48913 70534.71136 59254.11629 87081.00975 50190.64168 48878.1225 80237.843 110892.087 80013.94262 86280.53027 98845.0007 16141.22215 260704.4615 67764.2 198867.2 94689.8316 146970.9411 54462.73745 139961.8173 [908][M]+ [M+K]+ 424.191 52 10 212 TRUE FALSE 0 0 1 0 - - - - - - 2 2-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetonitrile;sophoraflavanone G CPD-12634;CPD-9441 5 Candesartan;Marchantin;2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol;Bisphenol;Sophoraflavanone C07468;C10270;C15161;C15209;C18053
M463T312 2.411313522 0.004638588 0.004329004 0.042874115 0.037313859 0.972222222 0.833333333 1 1.17703007 Vv:V_S 0.514044888 0.170530401 up 10716 M463T312 462.5898609 462.5825929 462.5929936 311.82 306.551 319.888 17 16 4101 11059.34167 15091.26 5589.424 7463.80336 9393.251336 7612.446178 12275.166 7104.0256 7008.553929 3802.584615 2215.1175 6465.744444 5665.44 2959.063627 11485.77874 6488.615265 8703.59375 5569.636418 3555.962308 7890.058 6543.761108 1426.936 989.514848 3817.140456 2995.538949 1198.33 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M463T320 0.028232034 0.003099172 0.004329004 0.033675564 0.037313859 0.972222222 0.833333333 1 3.087094662 Vv:V_S 0.218479248 0.023843826 down 10731 M463T320 463.1229073 463.1217236 463.1273681 319.724 306.75 322.744 21 19 391901 20148.71415 16015.10266 31447.07383 10254.7837 19319.67111 18552.64989 94130.4 145812.6064 151327.12 100793.08 130369.5 182707.3614 129666.9456 147430.1916 456529.08 329964.6933 413952.4017 262974.1389 12913.545 1589885.625 9630.188643 51339.27222 10768.64694 78874.62874 7764.703374 21061.04899 [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
M463T400 5.361441359 7.13E-09 0.002164502 8.38E-05 0.026073824 1 1 1 2.405601688 Vv:V_S 0.242793487 0.20053292 up 10738 M463T400 463.155602 463.1488535 463.1581054 399.751 396.94 401.549 13 13 13152 43910.67565 37737.06 42454.59167 27766.6473 31147.02805 34550.40632 24188.23288 13880.54805 19373.08897 16857.2 24699.75276 14759.48597 14264.5 14715.4875 5778.354401 5264.412521 5974.214874 7168.893008 4082.496588 6215.431641 5113.968093 6169.35141 6823.683831 10421.34032 4051.371765 5951.371185 18 1 24 TRUE FALSE 0 0 1 0 - - - - - - 2 2-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetonitrile;sophoraflavanone G CPD-12634;CPD-9441 4 Marchantin;2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol;Bisphenol;Sophoraflavanone C10270;C15161;C15209;C18053
M463T435 0.24988258 0.001244161 0.002164502 0.020807404 0.026073824 1 1 1 2.214738624 Vv:V_S 0.192977599 0.185367136 down 10733 M463T435 463.1222101 463.1207613 463.123325 435.146 432.979 438.467 13 13 9070 7892.056618 6869.758217 9193.200624 7434.922236 8008.370984 7218.793889 19796.69246 18038.3429 27578.8901 19045.63214 18638.97464 16631.05857 25784.0464 22221.50573 40624.72113 31034.745 31559.79581 22469.57556 9481.198634 51335.64176 15971.11523 15603.38069 17200.39234 30154.77318 20352.6088 24961.58109 7 7 33 TRUE TRUE 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
M463T44 2.731748968 0.002364425 0.004329004 0.029131042 0.037313859 0.972222222 0.888888889 1 1.63058758 Vv:V_S 0.318969882 3.71E-08 up 10735 M463T44 463.1542435 463.1465563 463.15744 43.8965 28.273 61.458 22 20 6328 17087.78182 20282.55171 12372.53909 9826.891529 11552.98323 14798.31706 8950.826778 8191.4976 5412.379966 7783.4415 6414.473077 4670.488235 12775.36552 8127.851211 12198.07311 5803.395254 16157.97749 8034.973333 5508.685823 8938.9265 31716.66272 9161.60444 18476.17376 4012.250182 22207.29666 8706.288421 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 2-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetonitrile;sophoraflavanone G CPD-12634;CPD-9441 4 Marchantin;2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol;Bisphenol;Sophoraflavanone C10270;C15161;C15209;C18053
M463T510 0.419336137 0.001527494 0.004329004 0.023296368 0.037313859 0.972222222 0.833333333 1 1.007346711 Vv:V_S 0.483129934 7.56E-08 down 10719 M463T510 462.9442613 462.9411774 462.946093 509.553 503.22 514.375 24 24 13328 4008.8759 4428.102 2496.06 3592.924174 4520.1222 5083.796917 7901.025 62712.54189 54728.04 51000.1929 47189.7333 32317.30524 16545.36333 40537.07253 5508.431667 6579.196 7446.16495 5272.7792 1818.75 4534.909167 24171.74441 48143.6 47445.49714 57187.59247 63103.1625 66990.10102 [901][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M464T263 0.158218324 0.002715345 0.002164502 0.031413597 0.026073824 1 1 1 2.330173061 Vv:V_S 0.225094103 1.43E-08 down 10759 M464T263 464.1249937 464.1134681 464.1267275 262.844 253.935 279.057 23 18 29933 10914.97507 6579.636372 9847.595154 6261.822472 9143.402188 11753.00329 28405.62274 36480.80588 34618.47589 25673.90186 26639.34595 35024.4634 19034.09307 20791.89406 39138.00875 24110.96219 25573.6596 23291.1475 9006.659275 131341.5052 5079.09 11242.81043 11080.51579 8254.773636 12021.35836 11458.52733 [905][M+1]+ 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 folate;folate CPD-12826;FOLATE 3 Dofetilide;Folate;Paederoside C07751;C00504;C09795
M464T354 0.4658972 0.000910573 0.002164502 0.017469854 0.026073824 1 1 1 1.493571958 Vv:V_S 0.222403638 0.110918024 down 10761 M464T354 464.1345271 464.1303771 464.137687 353.88 351.312 363.673 23 21 6835 6866.086364 3041.19025 7398.392727 4238.359619 5062.719444 6564.422353 12304.83388 11616.968 17261.92436 14605.10767 12290.77294 11389.81 13176.5 19242.9338 10539.80056 8771.454875 9217.115719 15360.08673 7843.571167 11798.56711 20438.87308 21971.40923 23048.4025 7517.014286 25907.75437 26129.09897 [907][M+1]+ 49 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 peonidin 3-O-glucoside;(Z)-1-(glutathione-S-yl)-2-phenyl-acetohydroximate CPD-10501;CPD-12384 1 Peonidin C12141
M466T467 2.088831211 0.005977158 0.004329004 0.049268779 0.037313859 0.972222222 0.833333333 1 1.434084627 Vv:V_S 0.168778827 0.091445227 up 10824 M466T467 466.2312455 466.2261167 466.2345222 467.306 463.456 472.51 20 20 2341 5148.99 11604.72727 7975.714106 9070.801095 7968.611368 6876.154073 7421.651529 6959.151568 4555.329643 5652.397417 4376.624615 5825.142375 5931.714905 5118.253611 4183.179063 5612.747442 4116.794813 4413.721143 4012.139739 4809.527059 11302.11971 10424.781 7452.510297 7587.855947 6294.978529 9253.300684 [911][M+1]+ 37 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Codonocarpine;Obliquine C10582;C12183
M466T483 2.311953671 0.005753857 0.004329004 0.048170993 0.037313859 0.972222222 0.833333333 1 1.617449082 Vv:V_S 0.283556712 3.24E-08 up 10822 M466T483 466.212153 466.2106545 466.2178208 482.8045 480.372 486.135 16 16 3898 14791.01233 6923.503125 8261.439175 17002.3774 9083.628667 14805.00969 9059.0786 7599.918571 8151.880759 6622.982905 6618.219414 12242.84835 6759.466421 4726.624444 2742.84891 5188.411776 10757.78574 3013.26245 1412.612255 8016.666667 2838.876001 4066.812403 3188.224108 3973.671025 3496.792511 2087.1731 131 4 136 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 S9947 C13771
M467T478 4.889346256 2.33E-05 0.002164502 0.003752117 0.026073824 1 1 1 2.149780293 Vv:V_S 0.35918015 1.24E-07 up 10832 M467T478 466.9539814 466.9481474 466.9595669 478.323 464.475 495.352 21 19 2646 8600.969925 4232.27355 3740.16843 7171.926169 7056.567 3571.298667 19288.53818 15449.01873 16966.63684 21797.71188 13204.06667 18251.90181 31665.11613 9554.691885 6218.721793 2790.523871 2345.163533 3531.2256 2856.05075 5449.7975 14371.3324 12807.26928 18885.8425 24709.15623 13823.55077 24624.86515 [M+2Na-H]+ 421.99 120 1 101 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M468T213 0.325302849 0.000147891 0.002164502 0.007248272 0.026073824 1 1 1 1.909183118 Vv:V_S 0.156106676 0.152206867 down 10876 M468T213 468.3077781 468.3045462 468.3117807 212.628 209.034 221.062 15 15 3585 2840.451641 2612.529231 1926.969847 3239.307251 2158.563482 1544.570315 7032.121684 8259.00563 9036.890421 9225.965385 7155.094118 8708.08 5680.782356 7767.04 9266.565 4102.887583 5585.939476 4632.628501 5672.04 10698.37494 5841.697857 8382.162037 6656.816316 14041.93111 5954.499375 5195.017576 69 1 11 FALSE FALSE 1 score{0.9562}adduct{(M+H)+}name{1-Myristoyl-sn-glycero-3-phosphocholine}labid{n02553} 1 score{0.8942}adduct{(M+H)+}name{1-Myristoyl-sn-glycero-3-phosphocholine}labid{n02553} 1 1 1-Myristoyl-sn-glycero-3-phosphocholine - Lipids and lipid-like molecules - - - 0 - - 2 Buprenorphine;Usambarine C08007;C09250
M468T489 5.412472413 0.000264697 0.002164502 0.009439411 0.026073824 1 1 1 2.047217948 Vv:V_S 0.260418652 9.59E-09 up 10861 M468T489 468.1268997 468.120589 468.1302753 488.91 485.473 501.941 17 17 4165 12397.02 4270.004118 7676.689067 3315.0375 6115.096425 11858.6225 3102.437045 2539.709668 2274.851 2218.725 1720.507324 1065.953889 2175.884125 2221.335455 1946.762594 1518.936733 1810.258357 2756.546588 889.1682353 2310.0356 2427.57 2108.805792 1305.677811 1231.722389 1560.977688 2440.757647 [M+CH3CN+H]+ 426.09 183 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 S-Glutathionyl-L-cysteine C05526
M469T483 2.738483073 0.003973762 0.008658009 0.039085309 0.055991313 0.944444444 0.763194444 1 1.316978136 Vv:V_S 0.418599589 0.148703617 up 10900 M469T483 469.212882 469.2098827 469.2142393 483.338 476.501 485.088 20 20 5892 45926.4 11317.09121 13107.89275 38572.56072 20230.392 45156.30667 20107.0688 33710.61457 25085.4776 25350.84909 23254.2045 46686.604 27183.09548 8299.100417 7363.699636 9580.140937 20830.29971 9384.6984 3713.796441 15692.88129 5937.400489 1837.177233 2374.827542 2112.722062 2031.280599 2158.637554 [924][M]+ 131 2 137 TRUE FALSE 0 0 1 0 - - - - - - 1 copal-8-ol-diphosphate CPD-12745 1 Copal-8-ol C20270
M470T454 4.476504252 0.001057374 0.002164502 0.019071859 0.026073824 1 1 1 2.333540764 Vv:V_S 0.231884515 0.134931052 up 10922 M470T454 470.2596342 470.2578997 470.2620582 454.3945 450.847 481.79 30 21 5879 47958.55271 23206.875 56249.22364 13634.50122 35912.00236 19036.26338 29176.67888 19681.002 25910.53761 17779.87013 17851.09855 16533.29308 17199.1463 15400.8196 7081.281818 6110.10498 7490.08368 5145.552378 4883.63904 6470.05381 22131.35848 21136.04368 22307.16131 17402.5245 18964.8729 23745.90815 29 12 141 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Sisomicin C00494
M471T164 7.523409582 0.000139651 0.002164502 0.007201209 0.026073824 1 1 1 2.677614545 Vv:V_S 0.539948713 4.76E-08 up 10947 M471T164 471.2189479 471.2164204 471.2206532 164.084 145.49 177.437 31 22 19821 69285.248 98450.31871 133690.9028 169995.9542 147200.5875 95289.05887 65956.009 213164.5412 150395.9394 77248.7699 45839.33606 83056.55379 63171.05965 112917.9802 29433.1147 32795.16825 38835.09259 25492.74143 7811.389423 58878.92317 375018.1328 108793.9592 92723.1914 97644.57327 163364.8977 159777.6534 [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
M472T164 3.974521591 0.000253354 0.002164502 0.009310658 0.026073824 1 1 1 2.037268423 Vv:V_S 0.261142359 0.269067952 up 10976 M472T164 472.2222361 472.2198373 472.2247467 164.439 152.271 175.621 23 20 6151 22543.27396 32842.47286 50967.96811 46809.11476 56276.82098 20408.06976 15993.135 32883.08685 28016.27214 41251.11753 25907.6785 23718.37614 27940.7128 29285.5007 8430.9225 9343.456549 13091.11329 13498.45817 3778.827072 7865.19525 52702.36586 55502.91875 5698.092857 16054.31644 49195.5127 17866.28847 [935][M+1]+ 27 1 186 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 N-Formyl-norleucyl-leucyl-phenylalanyl-methylester C11298
M472T259 2.319020137 0.002590097 0.008658009 0.030877782 0.055991313 0.944444444 0.75 1 1.2985288 Vv:V_S 0.176233689 3.97E-08 up 10970 M472T259 472.1790045 472.1747975 472.1846748 259.124 252.841 261.976 23 23 6027 6803.860894 14475.998 13523.9625 14618.62519 11336.31957 14227.18 10704.88309 13357.11765 13088.14253 10686.588 8549.5675 9210.70584 9870.589439 8081.818636 6274.932143 7231.148571 11358.008 5784.942727 4213.183125 6378.928208 9265.123318 9390.834483 56563.0082 25874.99238 4277.591188 39985.53467 [M+Na]+ 449.185 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M472T425 0.473122726 0.000791474 0.002164502 0.01635388 0.026073824 1 1 1 1.058999445 Vv:V_S 0.086998335 3.17E-08 down 10977 M472T425 472.257964 472.2561612 472.2604954 424.883 423.785 425.544 20 20 12303 19008.68421 11224.78919 12029.147 28333.08 20440.82 18725.77813 21741.814 20762.1315 17289.24056 16519.24575 17061.40256 19609.9893 18932.4528 17087.81876 41252.06055 38495.59768 47861.9236 28172.58062 25400.62857 39277.11316 5457.432423 5357.299662 3714.469228 2831.332231 6558.912735 6547.717392 [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
M473T384 3.460020935 2.85E-05 0.002164502 0.003837189 0.026073824 1 1 1 1.661666436 Vv:V_S 0.161263393 0.059864091 up 10996 M473T384 473.1976599 473.1910971 473.2002761 383.621 381.116 385.797 21 21 14012 33113.10675 24241.104 26581.31368 47990.67047 32273.32421 46210.31059 16994.23875 18281.64006 14217.74759 14304.51271 13693.78014 12764.33231 12155.888 18389.03133 6867.59 9493.125658 15250.84 6749.514267 5921.854118 9646.901333 5847.482917 4729.588379 6714.874492 3678.242406 7518.613514 2590.418462 [938][M]+ 160 4 86 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Phorbol;Ajugarin;Clerodin;Nigakilactone;Glutathionylspermidine C03019;C09058;C09075;C17029;C05730
M474T156 5.71486767 0.000536748 0.004329004 0.013426687 0.037313859 0.972222222 0.888888889 1 2.612267501 Vv:V_S 0.718946476 0.116689188 up 11012 M474T156 474.0898401 474.0833487 474.092671 156.211 143.406 166.587 21 18 3076 9504.39465 8102.358526 8969.1875 6956.03355 19324.56246 26159.32345 18904.62045 14778.05884 6824.225616 4406.296667 2398.561571 7914.608895 7234.377455 1931.1745 1740.802667 4466.287154 16212.73364 3751.467586 2505.584887 4817.925 6821.96325 5214.694208 4755.713545 9058.0256 3777.678243 6750.194931 125 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 S-(2,4-Dinitrophenyl)glutathione C11175
M474T384 2.764818575 0.001547392 0.002164502 0.023441157 0.026073824 1 1 1 1.425831896 Vv:V_S 0.263270593 8.63E-09 up 11021 M474T384 474.2029247 474.1973143 474.2070236 383.691 381.591 400.125 20 18 4443 8320.504769 8789.8795 9797.544167 12038.77479 7890.876 14701.1025 4966.007129 5119.518714 5915.20384 6169.979474 4123.69 2169.16 5763.684348 5327.623684 6216.764993 5458.13758 7522.41924 7471.219727 2977.884 6643.943848 3549.53849 4616.527729 15525.092 3233.632902 7505.663333 11584.47333 [938][M+1]+ 160 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Formylmethionyl-leucyl-phenylalanine;Ancistrobrevine;Paxilline C11221;C12342;C13782
M474T424 0.341605865 0.002196291 0.008658009 0.027855227 0.055991313 0.944444444 0.777777778 1 1.496544681 Vv:V_S 0.45780924 0.100323132 down 11027 M474T424 474.2905018 474.286858 474.2922807 424.276 396.659 426.642 20 18 4101 8756.6325 11381.74233 16176.90092 17351.54105 15115.70313 3991.7563 17468.256 10540.38933 9496.82087 14685.97102 12479.616 7775.98281 6751.435565 24088.5237 25037.92464 27464.66849 23164.15414 16338.49011 13057.61901 8674.04755 17905.84223 5032.992688 33830.2864 2827.436667 17308.26114 6967.612174 [M+H-H20]+ 491.303 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M475T163_1 0.237517632 0.003929991 0.025974026 0.038860306 0.107338005 0.888888889 0.666666667 1 2.062681251 Vv:V_S 0.252006244 7.68E-08 down 11044 M475T163_1 475.1915491 475.1870886 475.196241 162.815 154.834 173.015 15 14 3417 8247.081818 10234.63071 10449.16292 10011.8174 8571.755739 6240.780667 15232.50567 18200.10419 14930.87642 10542.861 15875.643 17697.70558 9376.841444 20377.03883 14106.79497 17210.77448 16237.92457 17025.62372 2254.289333 20412.99049 11572.42327 21086.25185 25141.83837 13909.62692 26949.99542 16835.64194 [M+2Na-H]+ 430.218 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M475T259 0.166102458 0.001023266 0.002164502 0.018726351 0.026073824 1 1 1 2.187615556 Vv:V_S 0.48948656 3.90E-08 down 11046 M475T259 475.213139 475.2064689 475.2183909 259.112 247.536 275.706 21 20 22155 9710.176667 9182.883 3019.581 6060.166875 15918.60629 22306.53883 22079.245 23216.7935 23130.68303 11241.60525 14011.93241 35302.37151 11024.91 40003.15125 18988.96196 11801.42069 63311.70951 55810.53743 22067.90924 18756.78139 98526.94265 91278.82808 43100.40217 44311.45356 36939.11756 9218.947368 [M+Na]+ 452.231 42 3 17 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hoechst C11189
M475T383 0.24525726 0.000101895 0.002164502 0.006143499 0.026073824 1 1 1 2.041773517 Vv:V_S 0.274281702 0.130668877 down 11032 M475T383 475.0608752 475.0591456 475.0635044 382.583 379.82 388.967 14 14 3837 12264.51778 9095.911 14720 6115.731607 11201.06765 6393.468923 11009.08395 10113.97647 18589.24484 20812.56682 18038.71097 15769.63765 18357.84377 22345.40657 29069.13515 26339.36095 31277.71618 50226.84756 14078.16931 45612.496 8560.776939 8080.862 9214.358423 10381.7349 7165.919767 9114.187616 23 1 48 TRUE FALSE 0 0 1 0 - - - - - - 1 tetracenomycin A2 epoxyquinone CPD-19399 2 Irisxanthone;Swertianolin C10067;C10093
M475T41_2 0.38576684 0.000635724 0.002164502 0.014829771 0.026073824 1 1 1 1.573842544 Vv:V_S 0.148846049 0.124468501 down 11052 M475T41_2 475.2984363 475.2906116 475.3016398 41.224 38.846 44.106 13 13 5810 2238.343636 4499.752827 1952.593043 1948.273744 1670.661818 2246.9625 7643.063043 7596.4869 4794.329313 7297.171875 6480.935298 6125.91 6122.82 5278.588714 4735.960315 5277.701075 8788.727468 4328.317425 5541.807007 4979.337651 9787.038555 14427.44026 13694.29108 25155.03009 11717.66162 9087.768667 10 6 21 TRUE TRUE 0 0 1 0 - - - - - - 1 demethylphylloquinone CPD-6947 1 2-Phytyl-1,4-naphthoquinone C13309
M476T31 0.446429793 3.85E-05 0.002164502 0.00439782 0.026073824 1 1 1 1.767933437 Vv:V_S 0.069571734 0.06869641 down 11077 M476T31 476.4052635 476.3983892 476.4082614 31.443 29.913 55.952 29 26 8868 8818.271875 7415.0725 5784.96975 7538.7725 6426.372875 10001.00463 13435.85639 15282.78617 14835.11471 13973.47111 14228.98824 12427.51846 15004.37283 12917.57363 14325.58833 11613.80863 18272.94211 16882.32 13421.26154 20269.064 17386.8772 22341.55917 19222.06 16708.27708 15044.89263 17283.26786 [948][M]+ [M+K]+ 437.437 [M+H]+ 475.391 2 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 11α,30-dihydroxy-β-amyrin;12,13β-epoxy-16β-hydroxy-β-amyrin;soyasapogenol B CPD-13669;CPD-16622;CPD-7610 2 Soyasapogenol;Soyasapogenol C08980;C17421
M477T296 3.263593974 0.000166099 0.002164502 0.007546535 0.026073824 1 1 1 1.155794196 Vv:V_S 0.132886478 6.43E-09 up 11093 M477T296 477.1566158 477.1477032 477.1583433 296.379 293.472 306.212 15 15 148461 11038.82819 15543.07713 27044.50141 20863.80818 11401.20499 17606.81743 258306.4468 209492.427 192591.5742 214446.204 199438.5243 188432.4372 230083.7428 153941.3931 6046.510969 7101.936493 6526.124529 5912.276495 3094.282528 7888.667404 494835.8771 283364.1825 9924.860814 577638.4368 21129.48529 140555.7882 [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
M478T189 0.381265597 0.000372161 0.002164502 0.011285822 0.026073824 1 1 1 1.541111572 Vv:V_S 0.13813091 5.33E-08 down 11132 M478T189 478.3279064 478.3216136 478.3297676 188.5695 167.432 194.176 24 23 10252 9701.57925 6315.054442 3200.835111 6294.223152 4618.735625 6864.824098 15636.99352 15738.75324 14804.25557 19528.83651 16652.76667 15095.542 18641.2748 12302.13436 27628.48421 12065.26746 21971.73636 17816.80794 23619.59895 22194.73813 32216.08696 28373.18391 64434.17778 110427.0135 23258.11625 23651.19411 [M+H-H20]+ 495.333 113 11 93 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M478T208 0.347718022 0.000966465 0.004329004 0.018093516 0.037313859 0.972222222 0.833333333 1 1.697566365 Vv:V_S 0.167250182 0.165143666 down 11133 M478T208 478.327898 478.3236014 478.3298457 207.6115 201.66 216.25 16 16 10169 3552.414771 7139.556297 3359.189849 6921.573456 2821.881176 3800.726584 11245.55922 9326.84704 12743.12832 15127.35484 13172.2491 12174.61556 9578.658261 11816.0625 12454.128 6933.33084 21138.84114 12671.52656 7872.107667 13793.73005 23847.2864 26477.92895 32989.52381 38545.31407 26435.07028 21926.595 [954][M]+ [M+H-H20]+ 495.333 118 8 130 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gentamicin C07656
M478T402 0.248702593 3.97E-05 0.002164502 0.004481033 0.026073824 1 1 1 1.756211468 Vv:V_S 0.275745673 1.24E-08 down 11127 M478T402 478.2678763 478.2583905 478.2706829 401.5065 398.379 409.576 14 14 2734 1531.670201 2136.560827 1219.207339 1566.371935 1094.048131 1301.422468 5481.510056 5661.672923 6095.36755 7810.821474 10532.34093 7649.497098 4776.32 6516.48 2920.846247 1398.257393 3190.564371 2623.481713 1324.779024 4266.15 19602.33217 14297.6875 3423.823127 8675.1 9085.608 12261.19632 98 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 N-Arachidonyl C12271
M478T503 0.445453282 0.002183812 0.004329004 0.027753141 0.037313859 0.972222222 0.888888889 1 1.302767232 Vv:V_S 0.192514547 0.163682487 down 11112 M478T503 478.0498823 478.0469742 478.0522302 502.569 500.658 504.047 19 19 2563 4026.189818 2649.925818 2967.323333 2295.405484 1916.637429 2803.547444 1850.727667 1899.835 2756.777917 2309.53 1970.09775 2098.9665 1521.1374 1707.267273 4716.0804 4435.721062 8571.901176 4091.839 2615.631273 8670.657714 6090.97437 4202.139648 2230.459595 2984.795288 2725.709063 6125.167294 142 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Cefotaxime;Cefotaxime C08113;C06885
M479T208 0.354107012 0.000657346 0.002164502 0.015006629 0.026073824 1 1 1 1.758046147 Vv:V_S 0.360713458 1.89E-08 down 11171 M479T208 479.330511 479.3257677 479.3339225 207.8435 201.402 216.85 14 14 4486 1495.027682 4077.811572 1840.684537 3940.720116 2036.322959 1774.603566 4767.105696 2513.498625 3685.17181 6875.030758 7470.808831 4260.944 3600.923077 5857.728148 6557.723602 3216.368511 5174.325 2362.6617 2341.3 5935.040543 9611.632277 8689.518462 8715.4995 11687.99625 7473.970526 7256.56 [954][M+1]+ 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 7 4α-formyl-stigmasta-7,24(241)-dien-3β-ol;14-oxolanosterol;11-oxo-β-amyrin;betulinic aldehyde;4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-cholest-24-en-3β-ol;ursolic aldehyde;oleanolic aldehyde CPD-12912;CPD-4573;CPD-13667;CPD-14492;CPD-12918;CPD-14495;CPD-14498 4 Karounidiol;Soyasapogenol;11-Oxo-beta-amyrin;Oleanolic C17394;C17422;C19943;C20946
M479T253 2.669077944 0.000162491 0.002164502 0.007521271 0.026073824 1 1 1 1.729507362 Vv:V_S 0.121498909 1.37E-08 up 11161 M479T253 479.1721043 479.1710019 479.1788226 252.98 251.001 259.084 13 13 10936 79936.14186 40068.77469 74819.30189 35767.04923 49576.4802 39621.0812 27254.084 29652.84947 26262.95306 20560.05504 20587.25896 26173.09542 23252.0925 22531.13423 15587.38231 22526.53335 17601.54502 17017.60439 10786.01325 28994.11691 21937.33299 23705.63161 10837.29684 22189.31787 31054.36478 30199.19041 [M+K]+ 440.217 52 12 48 TRUE 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 - -
M479T277 3.469117002 0.005013826 0.015151515 0.044488715 0.078198579 0.916666667 0.666666667 1 1.497144908 Vv:V_S 0.429521489 0.041704644 up 11158 M479T277 479.1723273 479.1694856 479.1737573 277.283 264.118 279.336 23 20 60284 123682.11 75873.875 232143.33 51267.95778 83826.94667 40747.833 55564.59905 29457.15985 18157.42737 41183.52 35245.23 15315.11621 22723.65543 23247.28471 17094.915 14864.59125 10923.41679 23859.14729 9212.67655 72117.21715 25205.067 12256.03012 1830.16543 14957.852 1088.551601 3783.923372 [961][M]+ [M+Na]+ 456.183 45 12 319 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Azlocillin C06839
M479T467 0.264644894 0.000461553 0.004329004 0.01244173 0.037313859 0.972222222 0.833333333 1 1.844229561 Vv:V_S 0.553169692 1.60E-08 down 11145 M479T467 479.0455912 479.044602 479.0478645 466.562 463.339 471.24 26 26 46931 17136.2562 19541.886 24097.54057 14854.314 18404.55842 32137.83508 84768.13927 96554.094 148153.4316 177094.452 212669.2038 57858.59985 19909.99443 145576.2695 14028.366 8749.34724 11134.17147 14968.90741 9196.8184 20014.14771 69463.25234 34097.35 22290.78476 61752.14583 23728.49691 34738.11432 [956][M]+ [M+K]+ 440.083 64 6 239 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M480T196 0.344590804 0.003768857 0.004329004 0.038067397 0.037313859 0.972222222 0.888888889 1 1.857037328 Vv:V_S 0.302135068 0.267668638 down 11197 M480T196 480.3065542 480.3028453 480.3088112 196.195 181.75 219.049 33 24 2193 1343.1 3130.1424 3292.277236 3917.346667 2581.083 4803.055366 6674.454429 5330.814958 7184.895667 4589.742824 6048.02 3846.113667 10027.57949 6486.691885 9920.19 4210.683045 9256.11913 6425.31925 7114.464545 19748.79582 7788.862074 8689.35 9908.839833 6093.194778 9006.576298 9161.896 190 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M480T277 4.591414246 0.001940025 0.015151515 0.026184767 0.078198579 0.916666667 0.666666667 1 1.794934269 Vv:V_S 0.35261612 0.028249777 up 11189 M480T277 480.1758812 480.172224 480.1774358 277.168 265.431 278.613 16 15 12303 27873.10313 16050.8998 51210.225 8875.375 19604.904 9233.772375 13397.15861 6466.449 6538.127039 12778.519 8932.250625 4718.141162 7472.383941 7674.5825 5501.771521 3239.318054 3140.607938 5369.375368 1890.098881 16214.57273 6052.310675 7377.12533 544.6554565 4257.6288 373.7988281 2960.156049 [961][M+1]+ 45 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-(glutathione-S-yl)-2-(1H-indol-3-yl)-acetonitrile CPD-12634 3 Minocycline;Azimilide;OA-6129 C07225;C13777;C20813
M480T467 0.236217659 0.003956617 0.004329004 0.03898589 0.037313859 0.972222222 0.833333333 1 2.145703294 Vv:V_S 0.530569879 1.74E-08 down 11178 M480T467 480.0492704 480.0467736 480.0511993 466.646 455.126 471.227 25 24 6899 3158.405714 1938.56 2502.910313 1268.69 4934.140933 7183.429565 11550.31278 15880.46074 23193.95875 25521.95833 33929.28 10698.0225 4185.324 24208.24696 3157.419417 2539.164609 2223.774091 3470.70109 1935.2 2725.553846 8106.996923 6567.74625 3658.088333 7441.325176 4071.76913 6016.04448 [956][M+1]+ 64 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M481T379 0.437351806 0.001107529 0.004329004 0.019391801 0.037313859 0.972222222 0.888888889 1 1.051802921 Vv:V_S 0.23787938 0.083572141 down 11220 M481T379 481.2027165 481.2004003 481.2054537 378.839 374.891 396.249 25 24 13670 7613.271429 9536.794138 12991.75543 10257.60703 11299.06512 7890.403692 32223.42384 45209.98341 40683.00115 61794.33333 61022.24873 57296.25 58926.14558 64754.95284 23741.65732 9106.716656 20506.869 20510.37902 13813.4418 23915.53652 64717.03552 113116.7044 215762.5561 29353.872 165312.5094 176220.1713 [974][M]+ 3 8 46 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Acevaltrate;Cinobufagin C16752;C16931
M481T415 0.221997331 0.000423342 0.002164502 0.011954394 0.026073824 1 1 1 1.821348439 Vv:V_S 0.543518137 0.177087502 down 11208 M481T415 481.1146815 481.1085079 481.1167997 415.14 409.324 424.238 19 16 28787 15571.60267 16913.51443 14450.07151 16517.57311 12822.185 13765.78884 17374.98696 17030.33252 28512.43051 18478.92813 37699.5451 10055.25938 7584.104786 37062.09749 14307.5 10179.69341 16040.22 34682.95745 23371.06533 17819.54306 62299.95286 76072.18959 9401.663333 9987.118571 7358.673 4107.052 [M+Na]+ 458.118 14 1 41 TRUE TRUE 0 0 1 0 - - - - - - 1 FMNH2 FMNH2 1 Reduced C01847
M482T315_1 0.006967658 3.30E-05 0.002164502 0.004029773 0.026073824 1 1 1 3.927303824 Vv:V_S 0.971291987 5.01E-07 down 11230 M482T315_1 482.0894055 482.0832043 482.0967706 314.968 297.309 320.054 15 13 41873 5291.130952 19606.31675 6543.293636 7959.3755 8687.77125 18271.72564 11730.1823 9636.021917 16285.35525 8969.736842 57567.08545 74009.50438 3027.596154 33630.78233 22289.42088 21592.61562 7240.880706 18380.88224 19626.90646 19762.58755 291669.0701 123358.104 44212.68947 8044.964455 8700.059945 8938.276923 [M+K]+ 443.117 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M482T32 0.406283655 0.001956125 0.002164502 0.026253604 0.026073824 1 1 1 1.017535359 Vv:V_S 0.217749398 3.04E-08 down 11243 M482T32 482.2960485 482.2943572 482.2993279 32.372 31.025 35.645 14 14 8168 1239.354669 750.2752733 1013.64617 924.6263214 1266.592735 534.9311966 3900.037125 3321.084 4158.746154 3127.662222 3475.93 4186.592556 2000.8852 4209.16875 1191.310392 1688.881102 974.5909006 1070.287876 1070.333741 888.3715868 17036.10371 20474.4 19414.52557 5582.071111 10073.3976 16820.237 [M+H]+ 481.29 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M482T480 4.619804416 0.002163834 0.002164502 0.027592575 0.026073824 1 1 1 1.783885096 Vv:V_S 0.420648182 0.085154653 up 11232 M482T480 482.142271 482.1390919 482.1468395 479.629 475.403 488.8 19 19 8409 29649.71368 5089.662941 13432.80375 7938.6944 11730.488 28011.33684 6432.99888 4640.886945 2404.994556 2378.235667 2834.685714 2424.288655 3235.235625 5591.463333 2652.244167 2717.151 2587.712842 4682.895 1830.005909 5091.280007 3746.31375 4571.361905 2406.392798 3499.306858 2216.645549 1362.447273 120 3 86 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Talampicillin C11751
M484T305_1 2.572494704 0.00143597 0.004329004 0.02275981 0.037313859 0.972222222 0.859722222 1 1.514430903 Vv:V_S 0.475686341 0.066411361 up 11269 M484T305_1 484.0933212 484.0875197 484.0983494 304.6805 302.204 317.299 20 20 9014 34557.95413 29177.06543 9842.35 24687.93377 25917.31125 36260.541 34228.5208 31193.44468 17802.2449 15165.68656 9651.495286 16488.17409 22352.07022 7327.61775 21252.68283 23134.88773 31138.40705 19608.89905 17446.12507 17087.344 87752.23012 54509.32563 31086.48631 30854.24384 28820.84037 36321.69482 [M+H]+ 483.086 50 7 120 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 2-(alpha-Hydroxypropyl)thiamine C21017
M484T509 0.265907165 0.001523588 0.002164502 0.023293666 0.026073824 1 1 1 1.67354375 Vv:V_S 0.428708723 0.254051288 down 11267 M484T509 483.9118841 483.9082441 483.9170823 508.722 503.22 512.649 13 13 3108 1150.234982 416.6757202 618.9558855 318.1129417 735.3750744 212.202713 3421.468125 9100.999375 9118.246667 5107.414118 9309.5525 4449.136222 3645.991231 9937.41375 895.3527076 1371.277832 1134.044184 1244.272793 1081.88076 1053.578532 3848.0962 14430.36718 12713.348 11256.27257 20216.39379 23206.00119 [M+Na]+ 460.928 90 1 56 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M485T200 4.736412194 0.000490754 0.002164502 0.012653047 0.026073824 1 1 1 2.259104711 Vv:V_S 0.38439071 0.077181012 up 11307 M485T200 485.2330691 485.2299725 485.235598 200.284 189.137 204.976 27 19 11961 47468.10096 25112.269 55106.30759 14872.54364 20999.80588 54806.75786 31084.31638 13736.6421 10824.11195 13484.331 12025.41945 23097.41944 22612.36364 24731.213 10702.78326 6836.053703 17039.6282 6871.887947 3210.944286 17852.31444 15780.62332 19037.79599 55553.08278 52636.0391 76604.5349 70324.06404 [M+CH3COO+2H]+ 424.209 46 6 91 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Didrovaltratum;Nigakilactone;HT-2 C09776;C17032;C19952
M486T198 2.739571195 0.004539019 0.008658009 0.042488562 0.055991313 0.944444444 0.75 1 1.419488023 Vv:V_S 0.14137266 0.103393234 up 11324 M486T198 486.2346443 486.226548 486.2369439 198.23 180.013 203.992 17 15 9016 13686.65053 8070.1095 19737.99009 5142.980833 18464.92823 7597.573333 7424.90625 10255.19466 9278.515858 9689.323198 8873.841302 9694.995263 11909.1224 10326.70099 6343.327415 3514.303711 6287.368647 3287.06798 1931.426511 5413.676842 2513.754 2007.594286 39820.36034 18541.7648 8527.8597 15305.55 46 2 83 TRUE FALSE 0 0 1 0 - - - - - - 1 copal-8-ol-diphosphate CPD-12745 3 Sisomicin;Paucin;Copal-8-ol C00494;C09525;C20270
M489T165 0.301092354 0.001075476 0.002164502 0.019100254 0.026073824 1 1 1 1.745342936 Vv:V_S 0.372882559 7.51E-08 down 11388 M489T165 489.1551581 489.1482945 489.1617993 165.169 153.74 191.527 31 23 5126 7142.043944 3173.4934 14064.40644 10602.53564 12738.51526 14283.60769 13316.65462 21757.85883 21706.97976 14005.45832 20805.97513 14575.22367 5378.383714 11351.955 7902.675 4577.207091 14684.50761 4801.151739 3658.046 12439.37667 24325.66488 17729.26909 25242.30731 19749.11813 30581.52841 24546.09838 27 0 0 FALSE FALSE 0 0 1 0 - - - - - - 7 syn-copalyl diphosphate;(+)-copalyl diphosphate;(-)-ent-copalyl diphosphate;9α-copalyl diphosphate;2-cis,6-trans,10-trans-geranylgeranyl diphosphate;(13E)-labda-7,13-dien-15-yl diphosphate;geranylgeranyl diphosphate CPD4KF-4;CPD-4750;ENT-COPALYL-DIPHOSPHATE;CPD-8719;CPD0-1028;CPD-15177;GERANYLGERANYL-PP 8 Geranylgeranyl;ent-Copalyl;trans,trans,cis-Geranylgeranyl;Copalyl;9alpha-Copalyl;Terpentedienyl;Halima-5(6),13-dien-15-yl;Acotiamide C00353;C06089;C11356;C11901;C11902;C19815;C19836;C14127
M489T383 5.188314576 7.27E-06 0.002164502 0.002744951 0.026073824 1 1 1 2.329447087 Vv:V_S 0.097074853 0.076869093 up 11391 M489T383 489.1722905 489.1707273 489.1839407 383.424 381.233 385.797 21 21 19821 49895.11211 29407.86 28564.6396 55926.97812 36863.296 61871.52947 22971.14053 17921.27441 18229.19632 18498.42095 16504.16694 16428.61125 18949.28571 18005.21275 9595.857429 6561.052105 12764.38154 4811.0425 4450.32 9688.83 8918.001693 7603.731842 6880.116872 19734.48487 4414.322 11366.74885 [998][M]+ 160 5 100 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Dracorubin;O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine C09726;C04767
M489T408 2.903950596 0.000357031 0.004329004 0.011134242 0.037313859 0.972222222 0.888888889 1 1.65562763 Vv:V_S 0.587788361 0.212911462 up 11378 M489T408 489.0510207 489.0426533 489.0533919 407.89 400.445 410.568 16 16 6171 6259.010909 4084.628611 2972.246192 6856.240615 7131.316895 7103.194768 8101.874 3789.710222 2985.318 4579.045385 2276.909091 7541.004706 12819.33176 4937.930079 4452.703125 5626.122614 8564.009821 4277.3904 3942.430909 5212.42175 6362.034191 3999.351166 4304.375527 1312.64 2954.427745 3231.3377 [M+Na]+ 466.063 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M490T384 2.257349142 0.000878375 0.002164502 0.017245321 0.026073824 1 1 1 1.489419866 Vv:V_S 0.260010193 0.237805256 up 11412 M490T384 490.1746326 490.1710359 490.1778706 383.5225 381.591 385.167 14 14 5810 14903.65812 10656.6027 7806 15673.8895 9842.49 16496.05481 10251.88967 5495.616364 6071.112 5802.555 5613.585625 6000.053514 7363.608 4339.59 5548.962883 5671.368004 6098.706252 5306.157227 3221.208893 3186.43 5328.416656 4163.73978 4183.28181 6107.372437 5485.77091 6472.174955 [998][M+1]+ 160 1 156 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Formylmethionyl-leucyl-phenylalanine C11221
M491T235 0.277953834 0.000195783 0.002164502 0.008279945 0.026073824 1 1 1 1.836120287 Vv:V_S 0.436327038 1.29E-08 down 11445 M491T235 491.2454582 491.242784 491.2476811 235.324 233.311 246.747 15 15 4319 3114.952941 4213.236368 6128.951745 8934.352893 3087.615 3274.584545 6360.15 12218.34984 12133.79973 12034.39804 14009.55982 14397.01904 4516.964 21080.31836 5171.829048 5119.28625 13722.17955 6595.826087 2657.369644 8960.873793 18182.23416 34275.96699 16826.13148 9448.375 33829.46271 27175.44551 [M+3Na-2H]+ 424.298 [M+H]+ 490.24 106 3 306 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M491T517 0.241592582 0.004282352 0.008658009 0.040999681 0.055991313 0.944444444 0.777777778 1 1.698502104 Vv:V_S 0.689256942 0.260331572 down 11434 M491T517 491.1454132 491.1351892 491.1476362 516.893 498.377 533.926 31 22 6835 25164.562 14957.37936 22801.28983 23609.79504 31332.56682 5262.766667 3561.53 13507.24131 13520.35908 26397.62222 14819.647 9592.1088 7105.085842 34917.02962 48529.65774 20127.18259 15899.449 35919.84762 62109.91371 26156.17436 9023.531286 7217.925 4844.29874 14487.17095 5788.24478 7927.708269 [M+Na]+ 468.162 151 8 88 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M492T163 0.284088937 0.002970326 0.002164502 0.033101535 0.026073824 1 1 1 1.90127765 Vv:V_S 0.49163541 0.006188069 down 11467 M492T163 492.2981342 492.2917279 492.3039287 163.068 139.433 173.442 13 13 1709 2678.275155 2786.230681 5671.563662 2839.866412 2944.224747 1781.012192 1611.567667 4803.136254 7659.616 6305.275212 6517.302391 4100.598261 2729.309227 2287.133333 3042.682314 13768.005 5075.145 2680.977173 2625.520502 5290.177485 3060.953403 5936.917825 4562.629077 2265.166722 3767.384615 1343.177111 [M+K]+ 453.336 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M492T33 0.159974856 0.000441014 0.002164502 0.012193657 0.026073824 1 1 1 1.614930465 Vv:V_S 0.230784587 0.226875147 down 11463 M492T33 492.2083289 492.2065696 492.2106397 32.9875 30.444 40.83 20 15 22976 227.0807381 275.541279 540.2214864 112.0519786 98.57521362 124.4937621 12904.68736 13099.18462 13521.37662 19808.13429 12550.78 11886.5948 9002.18 14330.25 1630.901504 571.59792 3085.168 1039.716035 712.7231183 746.3046433 80065.26816 89283.12867 38202.84531 14608.341 23956.03154 56722.28794 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M492T424 2.221828028 0.001972412 0.002164502 0.026342863 0.026073824 1 1 1 1.527754738 Vv:V_S 0.285002226 0.284531678 up 11462 M492T424 492.1909536 492.1887281 492.1964811 424.275 421.732 440.139 17 16 4748 21189.193 24427.10769 24948.85632 11800.08659 11753.28 16889.31986 14940.55394 11014.37179 12207.32154 10566.05539 20744.0948 8853.885474 11843.92694 13971.73405 8020.609 4855.3728 8377.935517 9617.162846 5960.714737 9631.64802 11816.52527 9588.689424 14335.06895 11294.22374 10794.57179 9836.562632 [M+NH4]+ 474.157 20 5 234 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M492T517 0.219348715 0.005811772 0.008658009 0.048391644 0.055991313 0.944444444 0.763194444 1 1.677523224 Vv:V_S 0.76372224 4.86E-08 down 11459 M492T517 492.1463971 492.1399393 492.1487497 516.912 499.109 523.836 25 20 3076 13603.086 4709.293875 9564.510566 13115.752 11496.24941 19155.80914 4058.688095 10345.23615 10999.97554 5332.733333 7037.391857 8204.328455 4245.80625 25536.69379 24614.21164 11766.38708 7309.032333 14693.194 30891.9475 12602.12192 2061.105222 3336.113168 2491.000266 2568.564625 2774.334223 4793.800013 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
M493T259 2.392970615 0.000708376 0.002164502 0.015567051 0.026073824 1 1 1 1.432274842 Vv:V_S 0.18821752 0.051186883 up 11483 M493T259 493.187947 493.1824505 493.1896869 258.94 252.266 262.321 15 14 7860 25319.588 12752.0103 14283.14582 10499.66048 10258.9984 9001.934393 27280.30292 19333.584 17506.27762 16620.14118 13762.50154 19076.21955 20364.93148 18882.18 7994.619412 7025.662014 7743.695801 8261.499607 4554.570457 5833.476627 40847.99789 39815.12937 12648.69653 43761.64256 5104.282182 14223.23786 [M+Na]+ 470.193 63 2 263 TRUE TRUE 0 0 1 0 - - - - - - 1 limonin LIMONIN 5 Limonin;Zapoterin;Butyrylmallotochromene;Drummondin;Isobutyrylmallotochromene C03514;C08788;C08997;C09004;C09009
M493T478 4.16743632 1.99E-05 0.002164502 0.00366157 0.026073824 1 1 1 1.816276934 Vv:V_S 0.619027727 1.32E-07 up 11469 M493T478 492.9963652 492.9939163 492.9985213 478.081 475.312 482.57 13 13 2712 4078.186552 3073.952673 2299.176776 3834.561327 4379.931663 5976.876777 6313.095292 7198.697806 9279.2448 10766.46536 8098.846433 21474.87745 19930.52943 2744.109474 3309.077894 1684.898202 2496.986746 2367.957538 1574.494758 4088.311943 15617.63605 18357.08778 6444.469 10149.61373 4058.067368 13820.66919 [M+CH3CN+H]+ 450.964 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M494T209 0.318414342 0.001436402 0.002164502 0.02275981 0.026073824 1 1 1 1.662390503 Vv:V_S 0.461794791 4.67E-07 down 11507 M494T209 494.3224054 494.3187289 494.3241222 209.4025 196.851 217.45 14 13 1859 1879.310008 2959.548235 2254.193195 599.8153846 1773.430589 1683.79909 4293.403 2292.291333 4185.556416 6936.257516 6869.318639 3565.314385 2684.759167 2153.736364 4250.584865 4256.598803 4120.127727 1894.040312 1639.213917 4400.539054 10585.65458 7940.834286 8751.807778 11098.86571 2907.025333 12033.19002 118 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M494T387 0.308374756 3.13E-05 0.002164502 0.003951201 0.026073824 1 1 1 1.968176761 Vv:V_S 0.301048221 0.240783398 down 11490 M494T387 494.1290949 494.1263549 494.1338457 386.851 384.941 390.037 15 15 3417 2818.077273 2769.5 3629.500826 3451.354329 4676.522173 6290.511429 4250.1424 8048.86656 4735.702941 4016.311375 4698.88589 3908.124 3562.88 3667.290333 10746.2529 7809.219 9669.85 10182.0625 10432.267 14922.05294 5327.039957 5205.410264 3017.542443 4636.631653 3029.945313 2605.573687 73 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 5a,11a-Dehydrochlortetracycline C18298
M494T407 0.39678922 0.001757659 0.002164502 0.024987666 0.026073824 1 1 1 1.186297993 Vv:V_S 0.313014693 0.287732897 down 11489 M494T407 493.9398145 493.9348715 493.9450606 406.984 404.166 408.283 14 14 2477 1269.443088 2199.633333 1087.479388 1936.179 3251.462667 2658.032714 1921.374 2006.345455 1572.195625 604.9801297 1239.642857 1709.843333 1317.914802 0 6640.4332 4070.044 7773.52125 3523.42 4745.787429 4871.773333 245.1249619 0 0 0 227.0873413 0 16 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M495T235 3.33121308 0.000485423 0.002164502 0.012625951 0.026073824 1 1 1 1.726851954 Vv:V_S 0.561892748 0.298554172 up 11515 M495T235 495.1461828 495.144074 495.1486846 235.425 222.043 239.111 19 14 6815 18935.80864 15313.155 34906.36591 11141.05479 36092.837 24721.62652 6987.2495 10174.85312 12781.6561 13807.216 12913.74474 17634.33382 9144.60736 31864.58695 6104.227578 6520.029115 9289.74328 7108.054983 7923.034761 11961.59312 13980.99382 12809.37589 5579.36882 10637.13066 5962.611078 6569.330392 [M+K]+ 456.183 39 9 21 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M496T189 0.137969974 1.59E-05 0.002164502 0.003567584 0.026073824 1 1 1 2.58600234 Vv:V_S 0.279589826 8.69E-09 down 11537 M496T189 496.3388592 496.3373138 496.3399341 189.2995 181.883 196.098 26 26 153854 46308.72 88635.34436 24639.95743 76983.05278 53344.53571 49171.125 213671.9597 218847.1295 243336.0017 273436.9411 289511.6653 212156.9233 240383.8243 416818.7144 328748.1 146120.6841 429686.5198 276182.099 274980.4983 378147.7452 534277.0733 571320.2156 926353.2752 1622479.079 1081908.714 1019292.881 [1008][M]+ [M+H]+ 495.333 113 24 196 TRUE FALSE 2 score{0.9978}adduct{(M+H)+}name{Lyso-PC(16:0)}labid{n02627};score{0.9861}adduct{(M+H)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623} 2 score{0.9978}adduct{(M+H)+}name{Lyso-PC(16:0)}labid{n02627};score{0.986}adduct{(M+H)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623} 1 2 Lyso-PC(16:0);1-Hexadecanoyl-sn-glycero-3-phosphocholine -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules -;C12140 -;- -;- 0 - - 0 - -
M496T207 0.155641208 2.78E-05 0.002164502 0.003837189 0.026073824 1 1 1 2.451419205 Vv:V_S 0.169719688 0.024303243 down 11536 M496T207 496.3386157 496.3362479 496.3396133 206.839 201.402 212.093 20 20 153854 25642.99025 46286.01192 15163.8665 51361.30182 35695.66588 36018.02333 106455.1695 146413.535 153890.4916 173523.063 181784.7087 155371.829 129295.3007 139369.9854 192199.6461 81376.32785 300225.786 128633.0552 131185.6707 156106.9443 340427.333 348153.0041 394941.6821 573058.5664 83632.18513 121943.8173 [1007][M]+ [M+H]+ 495.333 118 10 322 TRUE FALSE 2 score{0.9912}adduct{(M+H)+}name{Lyso-PC(16:0)}labid{n02627};score{0.9826}adduct{(M+H)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623} 2 score{0.9912}adduct{(M+H)+}name{Lyso-PC(16:0)}labid{n02627};score{0.9826}adduct{(M+H)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623} 1 2 Lyso-PC(16:0);1-Hexadecanoyl-sn-glycero-3-phosphocholine -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules -;C12140 -;- -;- 0 - - 0 - -
M496T32 0.326676513 0.005154362 0.008658009 0.045022169 0.055991313 0.944444444 0.777777778 1 1.52767625 Vv:V_S 0.151240268 0.150377719 down 11538 M496T32 496.4183114 496.4156875 496.4226082 32.372 31.122 35.229 20 20 7650 1557.110732 3793.993333 1451.323282 1619.441 1456.9248 1479.7274 1909.903 2118.0896 2293.195143 2554.475 1638.536942 2106.65 1694.991302 2123.999636 9067.623143 5870.8665 3349.45 5634.63 6286.17 1936.962738 4530.48375 12026.94214 16458.806 11736.02769 9325.901538 9082.15 [M+H-H20]+ 513.425 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M496T408 2.654697922 0.001723925 0.002164502 0.02475001 0.026073824 1 1 1 1.230196621 Vv:V_S 0.345550636 0.189829582 up 11529 M496T408 496.1417336 496.1399439 496.1437659 408.419 400.539 413.998 27 22 12986 8727.494588 9426.486667 11540.48 6809.448877 4483.181818 6001.7194 13115.33894 11359.77563 9635.3312 12210.41218 20998.03269 22020.28857 24263.50216 18088.96 2561.397692 2560.328276 4188.8 4195.707764 2867.473145 4502.964833 28518.49 62636.22 19242.3 68959.11111 34353.10665 46942.11071 16 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 isorhamnetin 3-O-glucoside CPD-14969 1 Proteacin C08339
M497T189 0.212481387 0.000247519 0.002164502 0.009307694 0.026073824 1 1 1 2.135441957 Vv:V_S 0.201640999 0.145305821 down 11565 M497T189 497.3420715 497.3389234 497.3440721 189.324 174.133 195.53 28 26 22571 24406.77857 22691.556 6654.200905 22314.24264 18227.3988 27496.77 99522.6439 59506.24067 68111.163 73063.42269 76230.85161 57749.41588 62159.89021 51996.00321 88423.78175 40258.08185 112038.9111 71145.0409 74435.98629 103561.1855 142152.5931 127632.4652 255224.4825 278823.9327 90090.399 283790.5261 [1008][M+1]+ 113 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 11α,30-dihydroxy-β-amyrin;12,13β-epoxy-16β-hydroxy-β-amyrin;soyasapogenol B CPD-13669;CPD-16622;CPD-7610 2 Soyasapogenol;Soyasapogenol C08980;C17421
M497T207 0.186584058 0.000154527 0.002164502 0.0073966 0.026073824 1 1 1 2.251650601 Vv:V_S 0.150926405 0.016308212 down 11566 M497T207 497.3420819 497.3412312 497.3444214 207.368 201.402 216.85 19 19 39642 10401.20477 14278.446 3967.946667 18061.81348 11146.19722 9472.795171 34073.18214 38197.11862 42894.60267 44386.48216 51063.65779 48602.74523 37706.10345 37104.35023 51108.70737 20716.50312 79243.248 35867.20828 34306.38767 43029.50022 96983.75411 100209.532 112543.5086 151529.49 71839.995 25433.20792 [1007][M+1]+ 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 11α,30-dihydroxy-β-amyrin;12,13β-epoxy-16β-hydroxy-β-amyrin;soyasapogenol B CPD-13669;CPD-16622;CPD-7610 2 Soyasapogenol;Soyasapogenol C08980;C17421
M497T478_1 4.080736849 0.000502395 0.002164502 0.012812717 0.026073824 1 1 1 1.757318496 Vv:V_S 0.43447974 1.19E-08 up 11541 M497T478_1 496.9611441 496.958364 496.9628387 478.046 471.637 498.722 23 21 4784 4497.735318 4072.941858 2474.264804 4368.825074 3229.176762 7919.932029 38181.03732 29048.8632 29873.10933 25112.6032 20028.87789 26062.3935 44870.84651 4744.963333 2425.309333 1968.825981 3508.422852 3075.713077 1317.333 850.086 6043.627 9863.293067 7721.541667 4590.366333 4110.333333 5573.0328 [1009][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M498T189 0.18828902 0.000484763 0.002164502 0.012625951 0.026073824 1 1 1 2.118809461 Vv:V_S 0.271884625 0.253774492 down 11587 M498T189 498.3448481 498.3420788 498.3461675 189.0465 177.137 196.338 26 24 4596 1306.180667 4173 3269.766462 4808.611304 4192.876722 3622.881134 7420.897 19842.50508 13417.8642 16274.9655 16063.02533 12845.10192 12711.81552 10684.97408 30216.83302 8306.498609 23897.98227 15917.7138 5299.512941 21809.89161 29413.35392 79552.09472 53532.9285 40832.11862 11725.05421 31198.5091 [1008][M+2]+ 113 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1-18:1-2-lysophosphatidylethanolamine CPD-8355 6 20-Hydroxyecdysone;Ajugasterone;Inokosterone;Pterosterone;26-Hydroxyecdysone;Callinecdysone C02633;C08811;C08819;C08838;C16499;C16992
M498T207 0.254481017 0.000122435 0.002164502 0.006726507 0.026073824 1 1 1 1.912594605 Vv:V_S 0.209351634 0.208244161 down 11588 M498T207 498.344877 498.3409817 498.3483201 206.755 201.402 216.25 17 17 8202 2649.830702 3174.123474 2198.402445 3002.50335 1945.277 2764.553594 7362.159375 10659.79689 9709.93116 11645.93853 11407.15465 9808.37 6033.381875 10164.5112 12497.10177 4662.88 15760.375 6578.223263 7110.990345 9877.3465 20913.13667 22021.17676 27457.43856 29922.56833 17258.71875 20692.10426 [1007][M+2]+ 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1-18:1-2-lysophosphatidylethanolamine CPD-8355 6 20-Hydroxyecdysone;Ajugasterone;Inokosterone;Pterosterone;26-Hydroxyecdysone;Callinecdysone C02633;C08811;C08819;C08838;C16499;C16992
M498T303 4.273296804 0.001194871 0.002164502 0.020417938 0.026073824 1 1 1 2.031938613 Vv:V_S 0.244465442 1.11E-08 up 11573 M498T303 498.1173249 498.1099982 498.1229471 303.178 299.872 313.868 18 16 21188 30049.78913 20594.81114 83542.81278 27524.0232 38263.45714 17855.29143 16192.6695 17180.77552 14531.05399 13466.27971 12039.54684 16154.09855 15380.73839 6114.41125 10637.31336 11170.374 6409.437938 8773.031759 10798.152 19709.81925 19746.3145 4090.816 10821.72614 9713.7404 8158.298077 5712.4625 [M+CH3CN+Na]+ 434.108 17 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 LDS-751 C11601
M498T476 5.411072826 0.000513438 0.002164502 0.012981692 0.026073824 1 1 1 1.886489185 Vv:V_S 0.425898243 1.00E-08 up 11569 M498T476 497.9607279 497.9545407 497.9640412 476.249 471.637 487.465 21 19 3944 2612.638339 1678.344716 1177.241492 4236.11695 2938.568274 3001.793333 32434.06956 25327.03395 23170.1293 20518.461 15101.07339 33131.65304 36800.5004 5637.945309 743.5381667 899.9829656 368.55 2675.89487 885.3885 2010.545105 9772.941309 9241.495579 8717.0638 6347.855429 5268.047368 1574.691429 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M498T494 4.076150085 0.000664489 0.002164502 0.015052783 0.026073824 1 1 1 1.623770583 Vv:V_S 0.222906945 0.034351308 up 11584 M498T494 498.2656479 498.263789 498.2671565 494.1345 491.777 502.837 26 26 30838 136578.4951 139580.1088 269117.9568 62528.02226 62400.85091 98521.7 58271.43068 53245.21795 58357.51217 55060.95081 56790.1462 33291.9 41662.99483 71006.69852 17927.41967 18495.87714 19265.1888 25406.66667 20774.32128 32809.45161 16002.99038 10483.2 12287.31429 6559.37352 11085.93 12110.27649 [1017][M]+ 144 18 150 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M499T41_1 0.2297566 0.001258194 0.002164502 0.020952668 0.026073824 1 1 1 2.053651342 Vv:V_S 0.420854331 0.053059098 down 11607 M499T41_1 499.1937625 499.1827479 499.196084 41.408 34.889 47.047 19 19 12093 5173.4621 6767.151814 3816.97625 1620.716625 2597.595 7135.673077 3084.347 8540.999647 14074.59223 10695.26063 12284.523 6387.229706 5796.748593 8523.5991 12478.78868 18611.30798 6901.25925 11927.84429 8483.940985 5257.433077 12620.92558 6351.802231 35087.0704 23290.71342 53774.32 37378.87333 [M+H]+ 498.189 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M499T494 2.89735126 0.001148738 0.002164502 0.019919922 0.026073824 1 1 1 1.215031544 Vv:V_S 0.28511252 0.059490316 up 11615 M499T494 499.268694 499.2657841 499.2702712 494.1795 492.35 502.242 26 25 8312 36559.89675 36818.484 70973.45568 18337.41818 22661.85957 28287.32557 21435.7095 14953.906 17047.47388 17254.59938 17435.53494 9251.483684 9393.217611 20341.14832 4833.42244 4874.165556 7796.398 7533.055591 7295.833243 9492.4916 5039.668636 1618.749333 3138.382222 2200.360168 3181.408 1043.877273 [1017][M+1]+ 144 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cyclic-3,20-bis(1,2-ethanediyl C14990
M499T501 2.436721677 0.00276036 0.002164502 0.031701682 0.026073824 1 1 1 1.387706007 Vv:V_S 0.458076 0.261868614 up 11608 M499T501 499.2229371 499.2124944 499.2263222 500.915 489.299 517.533 37 25 5632 23364.82343 13417.37985 15023.5425 32258.63391 28889.93991 49330.10416 52316.83248 22279.48085 42966.78736 21983.39614 16851.77447 44746.13383 35973.29294 12950.3 21733.1992 8908.3358 16232.55058 21691.52304 16030.2781 16581.16058 16988.46366 5147.99 8633.875444 6384.678667 8362.605462 6797.03376 [1024][M]+ 58 9 188 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Sophoranone C08719
M500T190 0.358748244 0.00010902 0.002164502 0.006346787 0.026073824 1 1 1 1.672672127 Vv:V_S 0.258846233 1.19E-08 down 11641 M500T190 500.3111098 500.3031917 500.3140499 189.875 183.953 194.306 15 15 1456 2130.687435 3492.267828 2822.446683 2696.522258 1670.223937 1769.557916 5246.493857 4736.154884 3915.42125 4537.616211 4936.715 2795.938125 2557.14 5517.487959 4001.712963 4765.826471 3549.992727 1857.006667 3451.784318 4303.867333 7540.937 8785.009482 8529.480361 20663.15753 6695.690959 10326.1173 113 1 30 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T294 0.216906426 0.004893583 0.004329004 0.044087244 0.037313859 0.972222222 0.888888889 1 2.144211255 Vv:V_S 0.271125528 0.102981578 down 11643 M500T294 500.3542737 500.3513838 500.3561789 293.896 292.813 297.056 15 15 3223 1899.744629 2330.068937 1724.073669 3014.228544 2264.45697 1663.913113 2612.19 2648.845727 4389.228 5244.39678 5382.128762 3686.716944 3831.110633 3802.171133 8549.107875 5357.803922 8805.7806 3811.552462 1367.274273 14842.88468 4801.426003 5020.627214 4439.797238 4501.995728 2496.2715 1614.020183 86 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T304 4.46264936 1.84E-05 0.002164502 0.003602488 0.026073824 1 1 1 2.107167682 Vv:V_S 0.449857229 0.112561216 up 11626 M500T304 500.107429 500.1048248 500.1192644 303.547 289.426 319.724 33 25 8202 76733.95477 35898.65395 46757.32989 25977.59365 56588.85162 45435.5673 43746.37141 32693.81633 20304.31573 18117.30162 9354.099 20145.06568 23857.8319 14865.23782 17213.14267 15874.87257 20520.47798 32775.22566 9867.396375 16076.39688 11623.48105 20069.50926 8675.638998 27373.67632 5341.075 13878.87624 [M+NH4]+ 482.08 17 4 1671 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T313 3.417024464 0.000335105 0.004329004 0.010823704 0.037313859 0.972222222 0.859722222 1 1.640307647 Vv:V_S 0.432523563 0.111040737 up 11620 M500T313 499.6091764 499.6052839 499.6157115 313.204 308.377 317.549 17 16 4769 15761.95227 5364.888 5151.833048 11125.52125 13267.1298 13376.23875 8281.875154 4130.0245 3487.376857 3883.015184 2645.374599 6193.730077 8996.96 4492.418015 4796.73 5302.29482 5408.912304 4868.614706 12736.19716 4015.95 2630.04 2548.359375 1307.869385 1196.39025 1630.991258 1102.287083 [M+H]+ 498.61 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T384 0.260504307 1.55E-06 0.002164502 0.001659917 0.026073824 1 1 1 1.698356922 Vv:V_S 0.229492332 2.20E-08 down 11630 M500T384 500.1434041 500.1349145 500.146089 383.953 375.295 397.458 25 23 41448 9948.375161 6814.578159 5678.004706 6303.889 9956.211077 7416.595804 47298.19642 78991.73586 64728.32457 42925.68778 49493.5584 70688.46757 49916.95789 70479.61069 26792.60324 15651.02315 28825.86406 21379.65455 13382.68 19097.88211 94232.57865 103265.412 19950.15293 191661.3849 23920.28055 68644.8 160 2 14 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M500T405 0.195493362 0.000850033 0.004329004 0.016957686 0.037313859 0.972222222 0.833333333 1 1.809239428 Vv:V_S 0.301462766 2.98E-09 down 11627 M500T405 500.1153308 500.1121968 500.1187735 404.513 397.455 408.327 17 17 33492 5011.834364 1725.468 1702.114118 7209.987037 4499.191231 3840.216667 21543.42071 20575.1773 19397.87659 18915.56415 20359.56474 20938.21223 4718.058154 19358.72316 7423.75 2659.941818 9603.84 8393.111111 4191.635 5761.202667 117392.7559 4186.695 29833.51395 28222.6945 29781.11113 13916.49162 [1021][M+1]+ 112 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M502T300 0.290006517 0.001502295 0.002164502 0.02315174 0.026073824 1 1 1 2.05696082 Vv:V_S 0.226546849 0.191946803 down 11684 M502T300 502.2203076 502.216077 502.224069 300.1595 297.302 323.573 20 19 13328 7050.972 1475.115 4412.826 5993.488373 5751.955241 4684.292675 9641.697824 8402.814917 13961.94626 9197.194733 9241.148211 6511.073333 8792.566964 9301.12875 15369.442 10285.815 17783.35 13206.0825 6057.126 27229.95836 8839.638497 6887.987284 5266.735294 16445.01926 8566.321806 7875.637997 [M+H]+ 501.21 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M502T461 0.119767096 0.002817152 0.002164502 0.031970325 0.026073824 1 1 1 1.80560811 Vv:V_S 0.7159799 8.92E-08 down 11675 M502T461 501.9791417 501.9742542 501.9830795 460.802 447.756 467.775 13 13 3417 432.0056263 465.4143372 78.16245339 567.7054596 202.469918 450.5010406 423.53205 8591.232 7579.8612 5201.5 4986.698294 4920.016143 671.148 1626.813522 1242.813655 394.9558905 423.6137695 629.9841686 513.8190569 768.1631192 8766 9685.279565 7374.08 12101.23821 4909.287619 4379.27 [M+H-H20]+ 518.994 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M503T510 0.258097948 0.000296257 0.002164502 0.009938175 0.026073824 1 1 1 1.680921896 Vv:V_S 0.498803969 4.47E-08 down 11697 M503T510 502.9663827 502.9627739 502.9691885 509.559 504.935 513.735 18 18 3838 1265.137936 819.688215 568.9593532 812.4375 953.0759786 1736.09 1707.0318 16876.5894 18071.44611 15605.955 14927.28 9450.35625 5563.7008 10595.04205 2155.253333 2642.602824 2820.775167 1745.175261 1373.083305 1770.321429 7227.423 13898.4936 10694.57747 12343.54 17576.62495 18784.90226 [M+CH3CN+H]+ 460.928 [M+H]+ 501.955 90 3 167 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M504T206 0.372541372 0.005084888 0.002164502 0.044747774 0.026073824 1 1 1 1.430145172 Vv:V_S 0.311795918 6.83E-08 down 11738 M504T206 504.343969 504.3368376 504.3462764 206.097 196.144 213.279 16 16 4443 283.9050092 1284.247794 768.8783094 1477.982531 1116.717124 1364.437019 2453.834 2114.269538 2108.585455 2877.341538 3204.143526 2002.895231 1491.527059 1118.7288 1661.793545 1342.961877 1622.114 1403.148923 1558.114286 1803.195092 6686.225333 5758.69381 11321.58059 9009.098864 4465.394211 4788.529412 [M+H]+ 503.347 145 1 117 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M505T302 5.635467364 0.003039402 0.015151515 0.03330312 0.078198579 0.916666667 0.666666667 1 2.063549671 Vv:V_S 0.293626388 2.13E-08 up 11747 M505T302 505.0758891 505.0713452 505.0833013 302.089 300.141 311.429 22 21 85158 312228.2157 76597.36874 313799.8098 61997.73306 107483.0561 51241.2745 43499.196 28152.09 30286.89492 28250.7335 24365.91715 15883.05985 30860.06454 18137.46084 36283.86245 9117.353333 29142.48867 20692.47535 12710.0833 78258.76752 39402.53381 25118.96761 11366.25054 39651.58447 14192.95922 7186.270909 [M+Na]+ 482.08 17 9 257 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M507T334 0.232183638 0.000518353 0.002164502 0.013049855 0.026073824 1 1 1 2.119286742 Vv:V_S 0.383258866 2.30E-08 down 11777 M507T334 506.7958141 506.7898821 506.8007047 334.169 328.662 339.9 14 14 985 1528.617857 866.56 2898.491423 1971.39995 2550.257984 2036.152454 1974.995 3640.227814 2805.425 1864.001133 2715.382895 3045.857429 883.65 1537.725 2620.605316 1427.612727 2404.508732 1710.67923 2437.616014 1770.12 2559.711529 1397.838158 1700.935727 3120.044327 3164.681888 1701.022 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M507T515 4.915035755 0.000215841 0.002164502 0.008756795 0.026073824 1 1 1 1.816478517 Vv:V_S 0.533721292 1.58E-07 up 11784 M507T515 507.1231945 507.1208478 507.1274502 515.3415 509.616 527.617 24 19 6151 23168.88094 26905.82415 19828.51882 37094.1857 34314.46421 39139.43 19294.87808 8253.13 9205.429333 17954.79908 9256.954 14017.0095 23281.50767 2232.846 40728.83893 17070.06217 25683.92199 40321.99444 40228.24886 28988.68162 7797.193125 3737.909277 2633.880043 3471.206868 2178.098203 2459.107479 [1043][M]+ [M+Na]+ 484.139 6 9 66 FALSE FALSE 0 0 1 0 - - - - - - 1 3-(O-β-glucosyl)-2-oxindole-3-acetyl-asp 3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- 1 Metaflumizone C18523
M508T313_1 4.218010443 8.64E-05 0.002164502 0.00559295 0.026073824 1 1 1 1.877357733 Vv:V_S 0.556571599 0.053837807 up 11794 M508T313_1 507.5986907 507.5900376 507.6021389 312.8605 305.262 317.303 16 15 4784 14007.9065 5637.719783 4558.675346 6737.12 14689.21412 12803.6592 11349.77645 6535.6256 3919.894919 3475.170441 2236.545083 6503.977167 9683.089469 2842.521747 6209.9904 4363.697133 4228.968615 7021.583111 12859.23295 4588.055581 5336.719299 3014.826254 642.3670091 1967.179 680.3524428 1323.1755 [1042][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M508T509 2.648569335 0.000673755 0.002164502 0.015233347 0.026073824 1 1 1 1.582586537 Vv:V_S 0.471350274 1.25E-08 up 11796 M508T509 507.9905604 507.9877408 508.0017125 509.134 499.414 512.246 20 18 4443 4096.476042 6166.935514 6287.48913 3992.155678 3003.182377 4512.897205 22665.10748 10862.2008 9365.108462 9917.457 8119.577529 9732.531375 12232.5425 3977.151 3177.693077 3586.771158 2603.548167 2229.485365 3891.268287 1895.96875 15054.29946 10479.12552 3639.878947 3957.146667 2434.424632 1390.219166 [1041][M+1]+ 90 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3'-phosphoadenylyl-sulfate PAPS 3 3'-Phosphoadenylyl;2'-Phosphoadenylylsulfate;Dicloxacillin C00053;C03568;C06950
M509T258 3.775141372 0.000410381 0.004329004 0.011825622 0.037313859 0.972222222 0.833333333 1 2.048330692 Vv:V_S 0.320908314 0.279482552 up 11814 M509T258 509.1474453 509.1449908 509.1520556 258.468 244.89 275.233 18 17 11142 62620.43613 94402.71782 88421.14842 70487.75909 51527.82481 30638.13967 22087.09032 23338.16613 25883.29397 27942.4569 19611.56206 34170.36704 13794.94385 38260.28608 13236.17072 11710.58199 21159.42059 34029.41971 11701.2448 12274.85965 44985.37161 77784.88338 19755.43839 61004.97856 16383.49358 30995.40272 [1047][M]+ [M+K]+ 470.193 63 6 27 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M509T425 0.495908315 0.00039677 0.002164502 0.011506124 0.026073824 1 1 1 1.57858348 Vv:V_S 0.238687979 3.41E-08 down 11818 M509T425 509.2100448 509.2072227 509.2134381 424.8965 424.388 426.164 18 18 3076 7217.353571 3222.07875 4924.081745 7920.211765 4968.6 5555.122667 6467.6665 6522.680103 5150.680625 5457.969 7313.824 9791.031569 5873.75 5085.905 8022.2482 8870.538364 8644.515333 4719.5725 4832.473755 6527.271429 6498.27213 5216.387146 6166.36438 5186.056129 6562.925786 6783.047954 [M+K]+ 470.247 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M510T244 0.131535372 0.000109163 0.002164502 0.006346787 0.026073824 1 1 1 2.431423128 Vv:V_S 0.420794788 2.85E-08 down 11839 M510T244 510.2820659 510.2750726 510.289543 244 221.651 248.227 14 13 2392 4193.140342 5568.438526 5577.591987 1922.906571 5951.702447 6353.308749 6766.168327 8113.503692 7026.698684 5191.647619 10266.64385 11823.40963 2441.247286 11542.19878 3559.246364 10176.81653 4013.820955 5828.832373 3858.148125 7531.831977 22992.79565 15521.91292 10028.96849 22157.29843 3075.470588 12921.45575 [M+K]+ 471.311 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Terfenadine C07463
M511T425 2.320970071 1.69E-05 0.002164502 0.003567584 0.026073824 1 1 1 1.346254227 Vv:V_S 0.220242203 0.121929602 up 11863 M511T425 511.1824858 511.1797817 511.1841138 424.97 420.814 432.839 25 19 29576 34292.67224 42205.50764 41679.22588 30163.75883 32162.51325 40071.92576 72331.03575 49833.03225 69386.18867 73358.75631 80199.3619 80085.758 94755.74073 101751.1464 18558.87889 13255.33895 14765.373 18312.37208 16029.9475 21553.81053 118345.3296 95558.736 99629.81364 134588.5875 128568.846 128890.24 [1054][M]+ 20 9 103 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Glyburide C07022
M512T320 0.399244364 0.003425037 0.002164502 0.035791937 0.026073824 1 1 1 1.717708293 Vv:V_S 0.232518169 4.25E-08 down 11871 M512T320 512.1277797 512.1230011 512.1297471 320.134 307.805 321.582 14 14 9911 18992.44274 13073.53038 17780.05636 4503.429091 13700.32364 15839.51534 18193.82474 18614.86437 22736.17772 16395.73975 14766.14565 20519.43669 12632.42647 10762.129 25351.22556 25561.20812 28422.177 35383.94359 22841.58261 46658.84647 12536.90814 10200.12834 6991.7984 14260.06083 5742.609 14210.48638 [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
M513T302 6.758721012 6.63E-05 0.002164502 0.00520107 0.026073824 1 1 1 2.168783466 Vv:V_S 0.533069537 0.113617707 up 11888 M513T302 513.0933859 513.0877629 513.1014154 301.976 299.872 319.324 19 19 76016 104316.891 67852.61 152508.9276 73667.32447 219656.486 56954.95 36116.904 18735.41038 17028.80647 14716.07911 9013.1775 14250.00558 12750.81317 6618.88504 14796.48589 20331.00256 14089.42924 28859.976 10681.01933 44403.975 17803.6068 2972.8308 5208.133072 8129.733185 6744.005978 8392.934242 [1056][M]+ 17 6 310 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M513T424 3.005832272 0.005486404 0.004329004 0.046707933 0.037313859 0.972222222 0.833333333 1 1.393372035 Vv:V_S 0.229321909 0.067653896 up 11891 M513T424 513.1205317 513.119584 513.1211821 423.868 422.32 425.996 19 19 242047 1430300.116 1527703.499 1348778.243 479799.2895 527341.713 534631.9195 649772.8459 454811.5507 448827.3471 335036.1144 392102.6104 342706.2541 336161.9579 423713.4945 367378.8632 256714.6256 227119.3996 406133.5418 123666.2855 302211.2 112632.1052 167450.6141 121740.0333 124041.4524 117428.0052 122829.846 [1058][M]+ [M+K]+ 474.157 20 11 256 TRUE FALSE 0 0 1 0 - - - - - - 1 4-benzoyloxybutylglucosinolate CPD-12420 0 - -
M513T482 3.912262917 0.001436009 0.008658009 0.02275981 0.055991313 0.944444444 0.777777778 1 2.091088957 Vv:V_S 0.321192075 3.02E-07 up 11886 M513T482 512.9829413 512.9763481 512.987875 481.79 473.232 486.639 17 16 1722 5685.507143 3157.752857 911.446875 3521.319786 4454.128696 4647.850163 9012.62675 6685.168617 6268.362351 10229.11607 6157.211786 5906.055 10337.84286 3540.210192 3261.784912 1475.811875 3758.3 1926.483199 1285.93309 3386.71475 10932.77896 15567.05647 4579.481209 6999.043444 4766.947792 7364.793296 [M+K]+ 474.022 [M+Na]+ 490 131 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M514T449 9.39471944 0.001695372 0.002164502 0.024542296 0.026073824 1 1 1 2.446564091 Vv:V_S 0.221709605 0.221579318 up 11922 M514T449 514.2603734 514.258766 514.2615318 448.656 446.778 458.046 13 13 8889 28601.41795 31218.61897 109667.93 9323.368421 12110.21819 19098.5535 18603.73713 12704.8896 13119.44132 11685.11968 11700.29079 10159.30125 17482.27796 10609.23914 565.4452 4770.402968 4276.188071 3416.338656 2769.253305 4089.756081 2697.765475 3157.132209 2114.093375 3741.09889 1817.627458 3468.243137 153 6 57 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Phoslactomycin;Epothilone;Progeldanamycin;Netilmicin;Glaucarubin C15710;C12039;C15823;C07657;C08760
M514T499 7.346767214 0.00269971 0.002164502 0.031395142 0.026073824 1 1 1 1.795406088 Vv:V_S 0.165986059 0.051261885 up 11921 M514T499 514.2605499 514.2586307 514.2623302 498.622 497.048 502.671 22 22 29884 72120.83445 83620.97545 175239.2626 20905.41797 22593.79684 46150.709 50056.6635 41173.31583 41316.29417 43665.31996 36741.22819 31634.47023 32937.08345 48936.50522 7771.745042 6198.194615 8530.823 8056.115217 7057.267368 10019.90335 2513.146515 2213.844615 1053.284444 1889.530993 2032.088895 2441.408137 [1061][M]+ 82 13 110 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 5 Phoslactomycin;Epothilone;Progeldanamycin;Netilmicin;Glaucarubin C15710;C12039;C15823;C07657;C08760
M515T417 3.871334362 0.005074092 0.002164502 0.044747774 0.026073824 1 1 1 2.193809545 Vv:V_S 0.109728496 3.16E-09 up 11948 M515T417 515.2331237 515.2257704 515.2348873 416.649 413.666 422.305 21 20 9137 29884.64265 22748.57248 34187.52 27176.95153 24781.68379 36915.56968 13449.50832 13675.76352 13678.70859 11876.05582 10697.10353 11640.32824 14663.45648 10730.88983 11235.38 7103.595 12431.36 8150.568364 1388.688889 15323.746 12359.66775 12052.5434 6480.326157 7637.710436 6352.109958 10061.69285 [1065][M]+ 14 3 105 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Emetamine;Mafoprazine C09420;C18361
M515T428 2.933178581 0.002100388 0.002164502 0.027166403 0.026073824 1 1 1 1.347289926 Vv:V_S 0.048750927 0.047827719 up 11935 M515T428 515.1354818 515.1346375 515.1367003 427.781 424.925 434.426 15 14 207636 131030.8833 140388.7293 89750.16439 56271.98107 53065.75608 52783.96942 191472.809 169820.2563 179431.8126 175792.2489 168194.686 172366.2177 159081.5134 173712.7031 35984.00116 30916.84799 19727.22585 36440.7178 11986.36348 32331.6732 568723.7042 869027.93 115170.72 564655.77 89011.0928 279428.6132 [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
M515T499 6.841224993 0.002585492 0.002164502 0.030877782 0.026073824 1 1 1 1.796208576 Vv:V_S 0.178643401 0.099219687 up 11949 M515T499 515.263277 515.2612138 515.2646122 498.554 497.472 501.657 19 19 8041 21107.49036 20954.64348 45956.74152 5051.579565 7152.288 14741.04286 13499.91 10303.64423 10910.04909 13314.262 10084.59809 8577.285517 8908.079091 13028.75541 2988.125283 1925.0344 2194.506286 2531.958 2077.53898 1819.375433 791.5133084 713.9589923 706.968104 503.6924342 747.097221 432.6602122 [1061][M+1]+ 82 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Mucronine C10010
M516T377 0.35309753 0.002962817 0.002164502 0.033059453 0.026073824 1 1 1 1.709639829 Vv:V_S 0.242062277 0.241863285 down 11952 M516T377 516.1102674 516.1070017 516.1129476 377.207 367.836 387.814 23 20 4784 12968.34 4667.696667 10307.4525 5485.058625 9867.5115 9299.22825 17306.41477 11613.42573 12071.2248 19037.29354 19432.00704 19469.844 10566.34526 16237.1441 23251.81433 15069.39565 16291.61464 44336.01527 9865.744462 26471.30421 10855.7938 7988.085753 10490.92437 11177.66369 10245.63718 9408.960294 [M+2K-H]+ 439.191 3 1 44 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M516T417 2.615512943 0.000393059 0.002164502 0.011480278 0.026073824 1 1 1 1.38893242 Vv:V_S 0.383699653 7.01E-08 up 11961 M516T417 516.2364686 516.2322202 516.2409138 416.5735 414.735 432.221 20 19 6267 8462.48 6407.951688 14181.63537 9403.167647 8713.488235 11798.53765 4406.943833 10272.64333 7235.167857 4659.86325 3792.1975 3893.467778 5205.341647 4892.02 3158.777867 5665.460266 4932.268111 3160.102167 4647.053626 6592.00296 16121.95068 12280.24945 23904.02865 1055.36 26668.85885 20414.67314 [1065][M+1]+ 14 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 strictosamide CPD-11775 2 Epothilone;Strictosamide C12153;C16724
M518T191 0.202145608 0.000848031 0.002164502 0.016957686 0.026073824 1 1 1 1.828893474 Vv:V_S 0.250993406 5.31E-08 down 12001 M518T191 518.321718 518.3179561 518.3240212 190.587 163.862 199.238 28 25 30603 17471.4429 12737.37013 12081.35983 14382 9535.971667 12266.56543 44602.60917 59363.23655 70610.03188 88870.46738 91428.17667 57548.729 56505.06755 69322.24 32669.65581 23714.71193 81485.88379 41955.0217 15236.71744 79327.23097 180431.5958 196766.1104 231214.0645 445725.0878 321445.9468 171673.45 [1069][M]+ [M+Na]+ 495.333 113 14 78 TRUE FALSE 2 score{0.8653}adduct{(M+Na)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623};score{0.8529}adduct{(M+Na)+}name{Lyso-PC(16:0)}labid{n02627} 0 1 2 1-Hexadecanoyl-sn-glycero-3-phosphocholine;Lyso-PC(16:0) -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules C12140;- -;- -;- 0 - - 0 - -
M518T209 0.142988163 8.22E-05 0.002164502 0.005551504 0.026073824 1 1 1 2.264100177 Vv:V_S 0.247649668 0.017832121 down 12002 M518T209 518.3215817 518.3203297 518.32302 208.526 201.402 212.683 17 17 63094 8713.931185 12996.12278 4774.864444 11968.25091 7409.139656 6132.657337 34856.02 40606.47417 51155.02174 62594.3875 64774.72484 45904.07896 35001.40154 45545.482 33746.88726 13438.40203 82090.15711 26722.61803 18667.93376 49900.19385 138161.1454 183203.7615 128732.2611 224884.3271 47781.7548 64246.83673 [1070][M]+ [M+Na]+ 495.333 118 6 97 TRUE FALSE 2 score{0.8379}adduct{(M+Na)+}name{1-Hexadecanoyl-sn-glycero-3-phosphocholine}labid{n02623};score{0.8225}adduct{(M+Na)+}name{Lyso-PC(16:0)}labid{n02627} 0 1 2 1-Hexadecanoyl-sn-glycero-3-phosphocholine;Lyso-PC(16:0) -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules C12140;- -;- -;- 0 - - 0 - -
M518T30_2 0.42854173 0.000350973 0.002164502 0.011034302 0.026073824 1 1 1 1.730827769 Vv:V_S 0.136430209 1.97E-08 down 12004 M518T30_2 518.4524701 518.4495687 518.4556951 29.5315 28.084 32.291 26 26 5400 2561.805714 3449.797 1963.607143 3455.145711 2695.641667 3359.701818 4987.84 5952.832931 6095.317222 4578.21 4140.2 6044.116667 5263.827692 4880.679375 11082.7078 7268.781733 7127.454545 7331.55 6501.8 7002.572727 6911.901545 9583.272583 8893.272143 8585.595 4329.99 7788.603 [M+Na]+ 495.459 [M+H]+ 517.441 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M518T426 2.674378934 0.001084747 0.002164502 0.019206892 0.026073824 1 1 1 1.735182843 Vv:V_S 0.152048823 0.0480989 up 11989 M518T426 518.1371391 518.1276843 518.1422105 425.544 412.924 428.508 23 19 6231 10570.4 5699.5275 4127.39959 7315.481211 14648.86023 6414.754286 8566.043077 8360.242105 7716.60875 6666.865 5057.8125 6804.915805 8420.021448 6987.225333 4783.6161 2619.725661 5518.5975 3728.971034 2988.747803 4490.451136 14970.90237 21298.53632 7011.578445 15259.36 6989.569167 13710.29471 [M+K]+ 479.169 20 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M519T190 0.287141265 0.000202277 0.002164502 0.008433231 0.026073824 1 1 1 1.593900107 Vv:V_S 0.234626717 0.103563668 down 12026 M519T190 519.3251236 519.3204303 519.3272678 189.737 165.052 195.739 26 22 9134 3576.184884 5769.756348 5039.660144 5859.53616 4491.057481 8009.19137 14425.5657 17265.89809 21525.12646 25480.97883 28341.63985 18413.79888 20050.26534 17170.30404 19013.40069 6410.42025 22708.86015 13030.26767 10882.5687 15758.57778 58278.5244 56555.38318 70297.92783 133648.8698 57675.68148 49934.70381 [1069][M+1]+ 113 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 26-hydroxybrassinolide;1-16:0-2-lysophosphatidylcholine CPD-12501;CPD-8343 7 Hodgkinsine;25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide;1-Palmitoylglycerophosphocholine;Fexofenadine;Aflatrem C09211;C11050;C11051;C19874;C04102;C06999;C20555
M519T209 0.332777516 0.00343234 0.004329004 0.03580659 0.037313859 0.972222222 0.833333333 1 1.398226237 Vv:V_S 0.222662111 0.202265116 down 12027 M519T209 519.3242186 519.3145945 519.3270726 208.526 201.66 216.85 21 21 15604 6003.8 5145.827158 3897.921176 4637.837 3584.829106 3058.546964 14850.63097 18383.33387 17672.95486 21082.33 23332.88679 17328.93522 10823.77283 15805.41771 13570.56889 4891.759021 23738.37 8107.009088 5985.222462 13454.411 39312.58828 53809.07886 42136.13684 72570.69 25225.97558 33716.904 [1070][M+1]+ 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Hodgkinsine;Fexofenadine;Aflatrem C09211;C06999;C20555
M519T29 0.492579501 0.003845403 0.004329004 0.038378955 0.037313859 0.972222222 0.833333333 1 1.411609617 Vv:V_S 0.124838991 0.117302451 down 12031 M519T29 519.4539539 519.4487888 519.4597588 29.356 28.084 32.166 17 17 2735 1439.268 1135.713003 1844.992841 3110.334604 2151.494797 2435.049721 2244.851556 2525.3958 1905.88 2153.169231 2869.65 2545.985 2365.654 2358.859286 5847.004647 2392.3998 4650.715256 2886.2378 2698.49 5125.696774 1817.04 2996.689875 2403.360322 3137.198083 1627.158182 3958.82 [M+H-H20]+ 536.471 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M519T31 0.470903249 0.000598103 0.004329004 0.014304122 0.037313859 0.972222222 0.833333333 1 1.55040873 Vv:V_S 0.113228989 0.107243187 down 12030 M519T31 519.4093214 519.4025308 519.4142435 30.795 29.342 44.106 27 25 4382 3365.91 4736.28025 2814.521257 2939.1875 2787.004444 3696.006 5014.92 4757.024762 4266.5184 5968.64 5792.64 5093.613636 5239.080833 5366.568 4530.909091 6289.2875 8549.314783 6958.328889 7620.129524 6998.918063 5840.6 9383.693 6340.48 5950.154077 5110.324545 14413.69 1 1 60 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M520T207 0.114059064 1.11E-05 0.002164502 0.003099433 0.026073824 1 1 1 2.826892605 Vv:V_S 0.157060106 2.30E-08 down 12045 M520T207 520.3380386 520.3359766 520.3394709 206.755 201.124 215.64 19 19 45136 12907.38383 16476.64892 7502.328171 12083.4984 8753.625022 11511.28848 38431.19655 41770.40261 45420.19154 55487.28719 58660.45333 45615.35882 42819.337 47207.58516 96094.60781 28303.5808 122504.7499 75255.42883 47837.11611 89842.95 66684.12 66009.0585 158433.8633 135395.0563 47780.7765 74084.025 [1070][M+2]+ 118 7 65 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Kolanone C09948
M520T31 0.300685032 0.004189705 0.008658009 0.040416935 0.055991313 0.944444444 0.777777778 1 1.77848523 Vv:V_S 0.27167126 0.262526197 down 12046 M520T31 520.4169716 520.4076185 520.4217778 30.793 29.441 40.777 25 23 12782 1346.112 5935.002889 1029.326607 2596.892308 1705.039629 2002.692 2785.705 2096.7408 2579.485714 2797.292361 4453.484 3741.825857 2447.944364 3681.45375 13020.43875 7236.69 6804.364 10534.58386 9414.301222 3051.375 6339.098571 21669.6862 26359.86553 16995.024 15362.16 14251.01077 [M+K]+ 481.446 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M521T207 0.137562533 9.19E-05 0.002164502 0.005778327 0.026073824 1 1 1 2.590807299 Vv:V_S 0.152937655 0.140611882 down 12074 M521T207 521.3419046 521.3391908 521.3442278 206.797 201.124 215.049 14 14 14353 2906.967466 2901.216 2331.880234 4966.673348 2588.596826 2336.963391 11234.39691 14908.96549 12261.29918 15236.4259 14328.31941 16461.04037 11832.84746 16001.83826 20988.57556 7227.360441 38159.30255 21273.87103 13032.05222 28668.60862 20603.93874 18967.27682 53452.06842 41735.86205 17934.13152 34577.025 [1070][M+3]+ 118 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Neurosporaxanthin;Pederin C08607;C15760
M522T184 0.187937308 0.000770696 0.002164502 0.01624502 0.026073824 1 1 1 2.09011704 Vv:V_S 0.27356751 0.034538265 down 12086 M522T184 522.3537475 522.3522443 522.3553602 184.479 177.189 193.307 26 25 19779 6717.684632 9891.77475 1943.611543 10590.52235 10703.5968 8908.692143 21802.90429 38832.62736 47834.60737 60571.66904 48772.2 37716.34615 42682.79869 37124.1553 46723.066 32128.57989 48708.83182 51610.86316 54521.75375 16635.564 171759.4182 129134.4665 289072.4464 215272.5683 47168.40559 142662.4 [1082][M]+ 167 19 68 TRUE FALSE 1 score{0.9671}adduct{(M+H)+}name{1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine}labid{n02653} 1 score{0.9659}adduct{(M+H)+}name{1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine}labid{n02653} 1 1 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine HMDB02815 Lipids and lipid-like molecules C04230 3542-29-8 16081932 0 - - 2 Eudesobovatol;Eudesobovatol C10562;C17677
M522T205 0.167321352 1.61E-05 0.002164502 0.003567584 0.026073824 1 1 1 2.249081071 Vv:V_S 0.217804208 0.018268884 down 12087 M522T205 522.3530043 522.3505614 522.3549322 205.285 199.704 213.869 18 18 36981 4242.270874 8308.472421 3367.552358 7722.733913 7456.432571 3873.975 18676.9533 21911.17048 27259.87592 30995.37609 36906.06178 29968.88321 24853.81603 27184.18154 29244.163 18281.32321 28024.40903 20686.10243 21352.27607 18005.97692 96364.22148 83254.06611 146139.0479 77186.03529 50162.49505 68925.55667 [1083][M]+ [M+H]+ 521.346 40 9 151 TRUE FALSE 1 score{0.9791}adduct{(M+H)+}name{1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine}labid{n02653} 1 score{0.9789}adduct{(M+H)+}name{1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine}labid{n02653} 1 1 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine HMDB02815 Lipids and lipid-like molecules C04230 3542-29-8 16081932 0 - - 2 Eudesobovatol;Eudesobovatol C10562;C17677
M523T184 0.204200291 0.004287423 0.002164502 0.041014838 0.026073824 1 1 1 2.23065411 Vv:V_S 0.259245925 0.263132466 down 12106 M523T184 523.357321 523.3550745 523.3589473 184.383 168.545 189.94 25 23 6822 715.9713729 6382.995415 587.9912842 3946.235348 3081.871542 1598.4 6943.844375 16977.28671 11556.84605 16746.52241 17370.28851 12619.03517 15057.7628 12593.18974 13873.28172 10826.19196 15487.74219 13714.64309 17180.12255 7827.328333 60988.52781 41034.7275 102363.2315 37832.21179 13679.18605 46016.55279 [1082][M+1]+ 167 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M523T205 0.479672796 0.001007899 0.002164502 0.018573458 0.026073824 1 1 1 1.167217128 Vv:V_S 0.114379021 0.103639244 down 12107 M523T205 523.3561087 523.3515392 523.3587863 205.141 198.986 213.84 17 17 11278 4699.601853 4168.735788 3500.576828 3099.380952 2003.177778 3454.718689 8168.284138 9088.910651 9464.660308 10862.30653 9717.156522 9965.132414 8690.732759 10750.84496 8475.217895 4609.036552 9221.688889 6857.349515 6348.157059 6611.331087 33206.45133 24132.30844 43980.86829 32213.64846 17426.35847 12951.22663 [1083][M+1]+ 40 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M523T514 4.664273402 0.000604234 0.004329004 0.014351464 0.037313859 0.972222222 0.888888889 1 1.941897235 Vv:V_S 0.92862332 0.284501962 up 12093 M523T514 523.1007106 523.0956819 523.1020487 513.529 509.678 530.053 17 16 5126 17090.41481 13098.65216 4394.390077 22379.68413 23579.51771 14907.7665 22199.2564 4027.3702 3963.504462 3606.661551 4049.67306 7614.684 11185.40622 785.9129464 5716.783442 9009.76675 11991.52392 5372.870667 6679.805 5735.048538 1597.749827 1635.551205 2175.300247 1378.567036 1737.255924 1967.012919 [M+K]+ 484.139 6 1 50 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M524T181 0.235547588 0.003127954 0.002164502 0.033831976 0.026073824 1 1 1 2.040725484 Vv:V_S 0.256783915 1.45E-08 down 12124 M524T181 524.3696562 524.3675628 524.3709039 181.239 157.612 189.35 26 24 7177 3105.169905 14951.683 2557.698305 7407.458 9303.5247 8711.938853 13019.70008 20477.196 25648.24362 31695.99371 28237.50143 22155.81263 25475.1588 19016.24667 24508.88333 22800.99203 47029.96174 73048.8006 19705.4069 16455.63847 68334.09562 98688.41282 92507.04393 32425.88188 25185.69511 44312.80425 184 8 33 TRUE FALSE 2 score{0.9868}adduct{(M+H)+}name{1-Octadecanoyl-sn-glycero-3-phosphocholine}labid{n02654};score{0.9861}adduct{(M+H)+}name{1-Stearoyl-sn-glycerol 3-phosphocholine}labid{L0412} 1 score{0.9845}adduct{(M+H)+}name{1-Octadecanoyl-sn-glycero-3-phosphocholine}labid{n02654} 1 2 1-Octadecanoyl-sn-glycero-3-phosphocholine;1-Stearoyl-sn-glycerol 3-phosphocholine -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules -;- -;- -;- 0 - - 0 - -
M524T205 0.234249197 0.000182391 0.002164502 0.007942111 0.026073824 1 1 1 2.240754748 Vv:V_S 0.120363124 0.076019863 down 12125 M524T205 524.3690115 524.3666322 524.3730368 205.299 197.574 212.65 17 17 10936 5045.96961 7198.210212 2393.439749 4661.55545 3900.475735 2220.389333 9065.447526 11744.49449 9736.014265 12098.63619 12745.27826 11934.04 12027.46555 11354.93637 19037.44 10982.13261 23915.1821 19370.22677 10224.7596 16442.43842 30205.66931 33228.42069 36811.21316 24470.592 19353.95902 21630.53933 [1083][M+2]+ 40 3 56 TRUE FALSE 2 score{0.9932}adduct{(M+H)+}name{1-Octadecanoyl-sn-glycero-3-phosphocholine}labid{n02654};score{0.9864}adduct{(M+H)+}name{1-Stearoyl-sn-glycerol 3-phosphocholine}labid{L0412} 1 score{0.9913}adduct{(M+H)+}name{1-Octadecanoyl-sn-glycero-3-phosphocholine}labid{n02654} 1 2 1-Octadecanoyl-sn-glycero-3-phosphocholine;1-Stearoyl-sn-glycerol 3-phosphocholine -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules -;- -;- -;- 0 - - 0 - -
M525T181 0.215404763 0.001927605 0.008658009 0.026184767 0.055991313 0.944444444 0.804166667 1 2.245873734 Vv:V_S 0.25645783 3.51E-08 down 12147 M525T181 525.3723768 525.3709476 525.3747137 180.974 161.682 187.921 21 18 3417 937.5805274 8323.068474 1221.071312 1587.291876 2234.844107 2291.886768 6044.004946 7712.049109 6217.264105 8719.36225 9421.84736 5849.1785 7992.166455 3920.505882 18760.59367 6945.386108 14928.84348 16372.77805 4074.726316 4919.65875 22214.75455 17727.2225 18752.52327 11048.72911 6818.646632 16011.04502 107 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gymnodimine C20025
M525T206 0.235921012 0.000685787 0.004329004 0.015328521 0.037313859 0.972222222 0.833333333 1 2.080165729 Vv:V_S 0.262474817 0.247633223 down 12148 M525T206 525.3712183 525.3680204 525.3742676 206.1625 198.264 213.231 16 16 3759 725.2057114 2351.102817 0 827.4117667 839.0956868 647.7999687 2401.65 4668.6774 2729.735721 4991.3115 3927.9837 3562.343826 2966.168571 2981.4675 6410.962453 2077.956694 6759.479471 6518.0241 3061.824 2948.277909 9544.805 8820.337765 13451.25 7388.89375 7741.497118 6426.171062 145 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gymnodimine C20025
M525T245 5.273877476 0.00090866 0.004329004 0.017469854 0.037313859 0.972222222 0.833333333 1 1.948093095 Vv:V_S 0.297343604 0.02958011 up 12140 M525T245 525.2140602 525.2085418 525.2169529 245.322 226.194 262.525 30 23 26650 35724.0247 50417.35691 15491.133 16330.71432 11323.62 25495.544 48423.53102 34791.26545 31020.21043 33394.82671 32707.82667 62744.12743 59150.25 53549.082 6135.057143 5211.39913 16694.79049 4805.040669 3613.056645 5754.84 167029.4318 130775.0725 16279.09151 90388.32814 20335.89067 67704.76287 [1088][M]+ [M+K]+ 486.248 62 5 153 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Verrucarin C09746
M525T264 5.748353295 0.001306246 0.004329004 0.021439668 0.037313859 0.972222222 0.859722222 1 2.281754504 Vv:V_S 0.832587172 0.272907764 up 12126 M525T264 524.65069 524.6488543 524.6549441 263.912 259.745 273.714 15 13 3076 9559.842353 9822.448714 12107.21623 5433.29954 12985.71057 12435.95373 8889.850895 6804.635294 1080.421772 1079.471813 1113.163388 4147.881176 4221.905548 1097.646441 2268.2075 3789.52604 4477.3449 3988.677 13832.57669 1313.572867 2161.1079 694.5636092 441.6575078 2051.367233 756.0149602 1212.489275 [1085][M+1]2+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M525T476 4.709435953 2.03E-05 0.002164502 0.003665154 0.026073824 1 1 1 1.461861334 Vv:V_S 0.615632782 9.19E-09 up 12130 M525T476 525.0117824 525.0086368 525.0144675 476.492 473.575 479.082 15 14 5569 1627.641391 1015.207642 1467.445031 822.2026611 942.8671858 2417.582465 9964.294917 11894.51653 11784.58684 11925.0713 9304.993563 19224.85481 27297.51623 546 948.3498773 630.8763885 1108.632857 1066.47664 483.8776309 1044.891447 29745.20925 35996.06945 10614.64889 15881.65933 8940.109091 15071.15645 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M527T408 3.742544626 0.002054923 0.004329004 0.026933924 0.037313859 0.972222222 0.833333333 1 1.543573078 Vv:V_S 0.581845351 1.75E-08 up 12172 M527T408 526.9963194 526.9940956 526.9991415 408.172 406.71 410.568 17 17 3759 5565.603929 5648.188889 1814.094727 6454.226333 7804.171111 7724.660909 9441.806769 6674.553846 6043.908 5069.833333 2955.435714 8806.024727 12928.93287 740.1216125 7571.2 14305.69254 6023.143158 5664.632727 8376.454187 6699 1727.512256 506.9866401 0 1783.977458 227.5040838 463.3072998 16 1 129 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flufenoxuron C18430
M527T477 6.087356585 0.002499665 0.008658009 0.030142118 0.055991313 0.944444444 0.777777778 1 1.707292971 Vv:V_S 0.672458026 7.60E-09 up 12163 M527T477 526.5147356 526.5109041 526.5173491 476.606 472.936 478.219 13 13 3292 196.864073 199.5301739 0 0 169.4590454 0 4669.155 5803.000071 7651.226815 7483.907687 6226.1898 9964.640889 20076.05285 2284.117231 138.7372147 23.4553833 84.27083333 550.477046 95.19081116 61.85407511 26296.29851 18950.19318 9079.731818 12429.62659 5037.310741 9942.834545 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M528T201 6.478234004 0.000215843 0.004329004 0.008756795 0.037313859 0.972222222 0.888888889 1 2.461495201 Vv:V_S 0.632978032 0.15730109 up 12201 M528T201 528.1219218 528.1189771 528.124454 200.854 191.77 205.299 17 13 4186 26010.27 9517.47666 19292.91357 4244.651429 9574.9257 20245.99133 15927.5391 9178.8976 5213.609125 2025.513846 3695.254107 6869.042789 5994.3708 3998.797013 3058.435812 1499.485835 1733.630708 1964.531473 1985.094364 7980.765306 1522.372964 1697.843719 1822.358032 1917.954824 2836.72307 2270.471268 [M-2H+3K]+ 413.237 99 1 338 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M528T44 0.355949126 0.003516821 0.002164502 0.036365226 0.026073824 1 1 1 1.711688788 Vv:V_S 0.284610625 0.252163383 down 12212 M528T44 528.2949661 528.292139 528.3019859 43.658 40.048 65.685 16 14 2849 2194.576364 1412.357143 2537.812361 637.1308333 2246.520857 3497.184844 3366.538 1713.96 3028.12675 2258.617455 1768.497923 1825.527605 2519.329274 1544.4685 4347.355455 3113.4168 7228.158016 4729.702739 5214.88141 4996.094249 1167.80884 1558.641056 5316.199937 2062.149812 2957.675171 957.822 [1090][M+3]+ 77 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Nebramycin C18001
M531T418 0.317321404 0.002282181 0.004329004 0.02848365 0.037313859 0.972222222 0.833333333 1 1.873257086 Vv:V_S 0.228571855 0.230750924 down 12282 M531T418 531.3118943 531.3067781 531.3138393 418.1715 417.221 430.74 18 17 5453 8511.766718 5307.3145 6708.249546 6422.316833 3498.533333 2221.236714 10204.72153 10974.3776 10654.79426 8823.612222 17452.78961 10866.44204 11894.62384 11969.91 28165.78946 19772.8987 19461.05895 9885.483222 5822.83 18579.3315 6370.942329 5255.48208 10395.01551 7780.9487 17948.61649 10846.36134 [M+H]+ 530.303 14 2 90 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M531T419 2.126651717 0.004728021 0.004329004 0.043326069 0.037313859 0.972222222 0.833333333 1 1.093755547 Vv:V_S 0.606002244 0.029929167 up 12265 M531T419 531.0854105 531.0810657 531.0890682 419.208 413.755 425.406 23 22 14353 87541.334 64606.49806 40966.31667 73244.94269 83589.23762 57393.40927 112560.8817 71654.81572 46055.28387 35851.697 33299.96062 41016.04489 50306.01358 7143.649231 60257.75174 22110.44047 30565.96125 70230.06 48350.91148 61846.75103 6768.414882 11883.06006 10580.77146 3039.521111 9311.422672 11767.89417 14 10 92 TRUE FALSE 0 0 1 0 - - - - - - 1 eupatolin CPD-14912 1 Aurantio-obtusin C10303
M532T162 0.109689182 0.004869137 0.008658009 0.044001879 0.055991313 0.944444444 0.75 1 3.05517261 Vv:V_S 0.23972691 0.234981983 down 12297 M532T162 532.2797276 532.2763021 532.2812511 161.6275 150.973 165.482 18 17 11573 2912.729573 1012.565333 65244.192 2805.042957 1861.482713 1577.531179 46019.81166 37531.78835 35398.07826 34032.77857 27464.50088 40239.782 17759.0664 33442.25077 167585.4597 49573.93833 119811.434 144699.7063 2986.636364 87804.28375 3865.165174 5814.136784 30162.74196 7228.742604 8141.346568 14253.17116 [1107][M+1]+ 33 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Protoasukamycin C21145
M533T314 0.169851 0.005242204 0.025974026 0.045554092 0.107338005 0.888888889 0.666666667 1 2.174576421 Vv:V_S 0.504214835 0.132754051 down 12316 M533T314 533.28397 533.2788408 533.2915788 313.614 310.414 316.93 13 13 4443 4749.425364 7558.450867 8990.730278 5700.219375 3619.121559 2453.85303 6177.15744 8166.231079 9446.773875 13072.12114 16513.95346 3182.612588 5520.617412 14484.11963 19539.30305 9346.992556 27820.20625 9322.99113 2006.700798 15503.9076 5386.66273 9990.619275 6743.484936 7820.36222 6702.465363 4469.118676 [M+Na]+ 510.294 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M534T190 0.133942917 0.000395178 0.002164502 0.011500274 0.026073824 1 1 1 2.0553624 Vv:V_S 0.582930972 1.13E-08 down 12326 M534T190 534.2941025 534.2908 534.295697 190.45 175.305 196.908 25 24 17423 7971.554167 6158.532371 9988.545436 8032.039474 9863.3085 14225.78945 5409.804182 18149.02125 32165.69661 48081.04944 58590.7752 40023.36711 12685.874 37167.21403 24047.64682 22023.00866 9217.625857 27367.58582 10533.94837 29313.85706 23258.61205 148826.7774 228709.8347 227979.1271 142780.6482 134520.1172 [1111][M]+ [M+K]+ 495.333 113 7 32 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Eriojaposide C17889
M534T208 0.073827487 2.95E-06 0.002164502 0.001926595 0.026073824 1 1 1 2.851989687 Vv:V_S 0.659654493 2.48E-08 down 12327 M534T208 534.2936036 534.2922917 534.2958911 207.579 201.402 216.85 18 18 30689 3561.296533 8924.317688 5552.945969 7307.5 6413.51 4311.78988 5365.837619 11603.79733 27726.84436 34016.18182 44146.41181 15047.01243 6805.3125 35036.03371 16084.00442 6647.432539 23863.18297 19378.504 7633.953 21065.75586 18176.73077 98273.06202 122794.0989 62961.71753 98183.52 52602.383 [1112][M]+ [M+K]+ 495.333 118 6 152 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Eriojaposide C17889
M535T190 0.422371504 0.000145265 0.002164502 0.007248272 0.026073824 1 1 1 1.17244158 Vv:V_S 0.442318966 0.200970964 down 12350 M535T190 535.297035 535.2929116 535.3005071 189.718 175.294 195.75 20 17 4882 2661.902651 2539.650698 5108.980253 3757.422938 3751.146713 2043.132 3678.28469 5739.969798 9490.38456 12035.69835 17511.16781 7693.575379 11363.52168 11899.21245 6396.776667 4715.193716 4613.8875 7858.818 3498.656169 5167.011111 8410.296308 40597.41583 70011.13081 23394.37117 34770.45125 40741.81263 [1111][M+1]+ 113 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M535T207 0.286930389 4.29E-05 0.002164502 0.00450891 0.026073824 1 1 1 1.734318004 Vv:V_S 0.503301728 1.23E-09 down 12351 M535T207 535.2970474 535.2932314 535.2991089 207.451 201.402 216.85 15 15 8885 3243.881763 3214.28273 3206.086799 3019.120186 4432.814477 2398.085268 3014.887174 5654.986731 10459.64013 14090.32216 13990.97533 6306.54213 4657.478943 9760.241522 5446.35 3158.771304 5922.094737 5928.707053 3048.534 9114.235769 6085.249385 31384.67585 36831.31714 16568.76811 28828.08421 17072.67747 [1112][M+1]+ 118 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M535T31 0.250661299 0.000238951 0.002164502 0.009121254 0.026073824 1 1 1 1.380235973 Vv:V_S 0.17582159 0.178560149 down 12349 M535T31 535.2696102 535.2609437 535.2714192 31.003 29.834 58.566 15 15 22683 332.6625546 323.2908532 277.2825977 480.1317934 860.0111802 639.2354279 13172.25875 11846.02222 14154.61439 10436.04286 13631.4998 11168.15538 8472.014357 14342.4 1068.506917 3136.9488 1873.196174 1461.209737 1731.806154 1169.345869 43179.00585 47500.54044 17519.62105 27627.11011 28007.87059 25191.29235 [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
M535T39 0.33877059 0.000777338 0.002164502 0.016290852 0.026073824 1 1 1 1.406760173 Vv:V_S 0.205659058 0.18872036 down 12343 M535T39 535.1941891 535.1905575 535.2033393 38.8195 28.581 57.808 20 14 18454 1998.550909 1057.886502 2601.870976 1777.64209 1271.308529 2842.512381 7529.861333 10422.37148 8223.2304 13144.54275 8760.892083 8649.135 8154.656522 7635.415789 5304.149437 4457.489967 10408.94761 2792.461275 3325.018643 4233.426267 21007.41667 21520.32968 51038.70222 17741.5078 14440.17 18900.94622 8 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Glaucarubin;Piperacillin C08760;C14034
M535T41 11.44444372 8.66E-05 0.002164502 0.00559295 0.026073824 1 1 1 2.376334619 Vv:V_S 0.823934181 7.57E-07 up 12352 M535T41 535.4888666 535.486199 535.4915892 40.5295 38.428 44.66 16 16 5668 5455.494 2638.91 2300.908 1389.019881 850.4495811 1881.8 2041.6716 448.7673721 0 1804.31 210.2912178 96.86271014 1192.152921 274.9839042 3458.817143 3391.234 4706.158 6199.5505 8680.285714 1625.245714 4828.2895 4561.297839 6721.64 5479.649571 3704.456 3021.691174 [1113][M+1]+ 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M536T477_2 22.29903816 0.003211649 0.002164502 0.034369918 0.026073824 1 1 1 2.020743843 Vv:V_S 0.620890262 0.039047036 up 12365 M536T477_2 536.4977266 536.4967157 536.4985764 476.608 474.206 479.461 14 14 16834 0 127.1338429 0 253.9575738 0 379.6445456 19237.21308 21244.71653 31740.9402 29743.25667 28157.05168 47430.5904 70990.03634 6460.392857 348.0175602 25.20578806 82.07348442 78.64149984 115.3900316 292.1332237 127371.2155 140934.0529 29144.90526 44972.35342 21470.568 47840.53365 [1115][M+1]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M537T345_1 2.953257151 0.000863159 0.002164502 0.017059921 0.026073824 1 1 1 1.658856437 Vv:V_S 0.385607541 0.236043985 up 12368 M537T345_1 536.9521603 536.9450941 536.95681 345.108 342.242 350.864 13 13 9646 16278.8953 9070.366046 17224.36047 22106.77169 30396.0894 14365.28867 10150.18626 11139.90514 5421.28 9523.084775 4172.776571 8193.430429 10493.1 3219.205 8830.290115 15390.72356 10537.51298 5949.711599 13628.11718 10876.71394 10420.17429 19991.65385 4108.508571 13920.16 8223.476688 10665.18719 [M+K]+ 497.991 [M+H]+ 535.946 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M539T335_1 3.590102185 0.000849761 0.004329004 0.016957686 0.037313859 0.972222222 0.833333333 1 2.006346839 Vv:V_S 0.227035284 1.67E-08 up 12399 M539T335_1 538.7724868 538.7678989 538.7746493 335.416 330.133 337.982 18 18 2083 2500.96835 4004.6875 3152.905125 4271.09504 3837.118 9129.975 2859.653333 2433.849107 3014.620125 3086.750545 2564.247826 2845.397583 3592.304 1439.52625 1138.572857 3321.899831 2018.622941 1544.483957 908.7709091 1976.1575 2322.571894 1314.40155 1506.833093 5419.890154 2397.588542 2421.017463 [M+2K-H]+ 461.857 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M540T399 2.224107047 0.001439544 0.004329004 0.022778891 0.037313859 0.972222222 0.859722222 1 1.06370668 Vv:V_S 0.137507289 0.137437662 up 12422 M540T399 540.1091905 540.1066939 540.1119445 398.8115 395.549 399.568 14 14 6151 3294.36203 3223.737406 3908.160049 2252.996776 2928.915727 3590.697511 11077.40526 11388.3568 10899.95211 12737.87053 15106.53655 9967.057538 12424.685 12017.41526 1625.245551 1276.569867 2272.851593 658.3438469 991.3534674 1389.190347 17121.11778 15455.58105 22023.85714 18432.24063 24592.20732 23617.28286 18 2 40 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M541T244 6.935203783 0.000464098 0.002164502 0.012457522 0.026073824 1 1 1 2.138045165 Vv:V_S 0.058659797 0.020670246 up 12444 M541T244 541.1884141 541.1866029 541.1891517 244.3135 241.414 251.13 26 26 488737 686062.326 963219.0772 297567.0098 306522.7038 177738.78 480648.3533 1283795.083 1202497.449 1187682.389 1085175.559 1128513.12 1214077.808 1283495.976 1061248.716 96236.7104 44530.96048 165930.5204 40605.6333 20432.03053 83541.8805 3214222.5 2707565.242 239089.1358 1938103.154 361588.2386 1588143.707 [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
M541T250 3.26048087 0.000635287 0.002164502 0.014829771 0.026073824 1 1 1 1.358893734 Vv:V_S 0.115453438 0.11241048 up 12448 M541T250 541.2242137 541.2229555 541.2267948 250.2645 232.623 258.501 26 23 449687 111134.2097 89857.78106 133463.4884 67573.28073 81031.54073 123805.5709 35983.56425 31628.62588 31230.60241 29001.16288 25389.4454 36372.16031 29191.79137 27214.3404 26524.599 20398 57131.71579 29015.12254 10206.3 29196.0045 999814.8165 1552064.77 11349.91329 1474720.049 13611.21272 24833.03934 [1125][M]+ [M+K]+ 502.262 [M+Na]+ 518.235 68 6 90 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M541T318 2.217194367 0.001072238 0.002164502 0.019100254 0.026073824 1 1 1 1.369316716 Vv:V_S 0.403017605 1.60E-08 up 12443 M541T318 541.1578534 541.1546386 541.1647084 317.5695 308.556 323.775 16 14 21664 12890.48194 11897.95057 11414.21077 9636.125665 10520.47052 9376.717392 52963.72227 38199.81636 29957.0392 24379.08 17989.62526 26452.9798 32641.07655 12750.1028 12103.16688 8779.507922 9387.21405 15392.30803 6298.1691 5821.025 132782.306 19736.847 16358.22333 17513.23895 8662.30533 18356.48447 [M+H-2H2O]+ 576.176 25 2 187 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M542T206 0.064516277 0.000868058 0.002164502 0.01712375 0.026073824 1 1 1 2.913269013 Vv:V_S 0.477498343 0.228327963 down 12470 M542T206 542.319839 542.3145683 542.3222584 206.04 191.21 215.64 26 21 7518 930.6314545 3564.631333 2968.836528 2797.946667 2044.701873 2300.197388 3248.565769 11463.00452 8930.549273 12565.13448 15959.30785 7040.821547 4236.57 13283.5097 7264.912941 4279.432782 13124.22375 6385.628118 2269.76 51381.32513 8234.4 11029.774 28922.47059 13066.95438 5888.34525 8310.100588 [M+K]+ 503.347 145 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M542T244 7.491925355 0.000290692 0.002164502 0.009873355 0.026073824 1 1 1 2.217935324 Vv:V_S 0.092654214 0.031148493 up 12464 M542T244 542.1913511 542.1895676 542.1931689 244.369 241.414 251.13 26 26 139584 178577.7714 259224.0652 78331.3896 78900.0883 49431.95526 128194.34 359284.1931 337221.4468 334209.0334 284149.8879 294791.84 330339.2199 379270.7447 296034.9668 25704.77167 12738.4356 44784.1614 11555.358 5875.824 19529.53889 840006.4091 721301.7105 70927.28872 512216.2962 98331.3923 412050.4609 [1124][M+1]+ 62 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M542T250 3.364482137 5.79E-05 0.002164502 0.004861181 0.026073824 1 1 1 1.351136262 Vv:V_S 0.237602391 0.140869776 up 12465 M542T250 542.2280109 542.2197324 542.231544 250.425 229.171 256.32 25 23 126029 34177 27837.94612 56078.83358 25803.10575 23664.00867 36910.28806 14123.37971 9182.583643 13569.82605 10230.7136 8991.988 14589.41825 11841.21284 7115.154231 10240.645 9217.136174 18396.059 9550.409111 7744.788761 12716.16278 4022.275714 553585.3407 58331.00921 492347.4456 10934.62333 7430.462833 [1125][M+1]+ 68 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M542T452 2.374346071 0.005664035 0.002164502 0.047702047 0.026073824 1 1 1 1.607096107 Vv:V_S 0.254088899 0.246736118 up 12469 M542T452 542.2743636 542.2713987 542.2782898 452.259 450.703 455.429 18 18 2657 7796.433333 10855.99538 7973.759267 13471.008 7423.9956 13246.4429 9784.060833 7976.63675 11473.14 7027.702852 5883.423 7081.906792 12164.59463 8639.9587 4135.405891 6482.74069 6390.338652 1658.88 2059.442935 4893.043944 6330.638107 4751.804101 4437.160879 5032.705784 5003.92377 5284.30353 [M+Na]+ 519.276 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M543T245 3.599708953 0.003952121 0.002164502 0.03898589 0.026073824 1 1 1 1.686318489 Vv:V_S 0.11316605 0.109536899 up 12493 M543T245 543.1943996 543.1909776 543.1974639 244.598 241.414 251.77 25 25 28928 52552.57345 64581.0784 26917.91358 23869.29857 18089.42087 42566.59292 77361.36982 97111.0453 71873.77814 69485.76232 69181.46667 77983.17273 79710.90909 66637.04564 9144.639261 5890.625 16483.96977 14272.72332 2163.008643 12056.72905 181362.9886 166436.7061 22156.14815 115258.6183 34944.60145 113380.3455 [1124][M+2]+ 62 4 85 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M544T305 2.394032461 6.27E-05 0.002164502 0.005077488 0.026073824 1 1 1 1.241912759 Vv:V_S 0.655001888 3.80E-09 up 12506 M544T305 544.1140388 544.1074556 544.1209437 304.946 302.204 320.28 27 25 31455 162216.3335 100106.7781 62560.50333 101862.8059 145504.0481 154032.5215 191603.5189 113785.3248 67279.896 49109.052 40096.19034 82780.92624 86496.55671 13699.13584 94155.1408 97298.6105 133859.1477 117037.4656 64331.94054 88771.93093 50666.334 12557.12238 7568.504227 20974.29795 14770.49834 19711.01259 [1137][M]+ [M+CH3COO+2H]+ 483.086 [M+K]+ 505.156 50 17 167 TRUE FALSE 0 0 1 0 - - - - - - 1 CMP-3-deoxy-β-D-manno-octulosonate CMP-KDO 4 dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose;dTDP-L-4-oxovancosamine;CMP-3-deoxy-D-manno-octulosonate;Bromadiolone C12319;C12320;C04121;C18596
M545T479 3.396655787 0.003894351 0.008658009 0.03863788 0.055991313 0.944444444 0.75 1 1.347354906 Vv:V_S 0.397076457 8.96E-09 up 12524 M545T479 544.9857028 544.9821518 544.9887213 478.9645 472.306 503.255 28 24 9835 11296.65674 2721.4923 4759.791741 14540.72826 7945.03125 12780.22222 82087.45153 56780.416 52404.16095 59263.10765 48825.80381 59541.69024 101915.1545 19279.04009 8494.158333 2502.637927 3559.352632 6573.806087 4646.366786 7018.635517 94939.42759 62721.62711 33396.73822 33110.68344 25788.7 29502.65752 120 1 133 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M546T451_2 0.292477608 0.00128732 0.002164502 0.021286943 0.026073824 1 1 1 1.989074589 Vv:V_S 0.187883344 5.30E-09 down 12557 M546T451_2 546.2870688 546.2843432 546.2909623 450.806 446.53 453.785 22 22 3102 2918.486633 2621.36 2935.662 6304.352955 3230.758462 3595.280405 13799.61122 9783.942143 8097.11244 9998.395531 11623.09158 8053.662038 9551.864925 12021.30281 6535.09245 9543.3 17930.39151 5235.672414 3989.71685 8584.565 11377.3716 10680.89837 10225.52495 8831.846296 16093.98 16532.7888 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M549T213 0.38901858 0.001930609 0.004329004 0.026184767 0.037313859 0.972222222 0.833333333 1 1.249867376 Vv:V_S 0.257742868 0.135549685 down 12614 M549T213 549.19336 549.1915971 549.1955608 213.397 208.104 220.45 26 26 24184 24175.89058 13423.93543 11351.34824 14272.38211 12981.72857 15672.25541 106230.6516 70947.37967 96746.84695 102294.287 96638.50456 63712.16178 63448.61176 49993.78771 30341.99426 22186.2592 62024.77625 20015.49 14678.45348 42408.10027 322353.1527 185710.7081 49684.10427 56090.80681 39154.36909 79277.64092 [1153][M]+ 69 15 72 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Flavanone C15579
M549T476 4.156437343 8.75E-06 0.002164502 0.002781673 0.026073824 1 1 1 1.389639446 Vv:V_S 0.528123363 4.74E-08 up 12606 M549T476 548.9808997 548.9777076 548.9828084 476.492 466.316 478.82 15 14 9559 3332.280712 971.6770658 916.3434115 1279.321067 1645.56601 2961.941736 10308.312 17794.75326 19100.19143 26083.76842 16172.496 24412.4848 34041.0788 2082.732308 1709.926483 794.8332886 1183.71342 1622.572335 1191.648526 1734.485138 64747.05697 75472.34111 16088.2225 35802.62577 11652.95571 24195.33123 [1142][M+4]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M551T144 3.780488084 0.004070566 0.004329004 0.03965008 0.037313859 0.972222222 0.859722222 1 1.874327501 Vv:V_S 0.73232159 0.057607964 up 12643 M551T144 551.084206 551.081201 551.0872142 144.218 137.115 154.052 17 17 3619 7351.858429 4361.8443 19306.33467 8306.47755 4401.002692 14404.90096 23902.33393 15121.92062 7279.897055 5683.36575 5238.415167 8923.16425 8412.01225 852.8133333 5754.137909 8292.828808 3148.136824 2360.873077 1505.776844 5827.922414 3948.661423 2039.803289 3500.095838 3959.098923 4164.793279 6612.697958 22 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M552T313 2.480903766 0.00021421 0.002164502 0.008756795 0.026073824 1 1 1 1.496615597 Vv:V_S 0.459414705 0.282213485 up 12661 M552T313 552.15515 552.1488984 552.1620079 313.06 309.748 320.407 18 18 13018 18343.25908 16150.75733 16441.26879 18703.15745 21453.80913 19839.44288 24476.0775 26010.47778 5640.0656 10369.97771 10328.86556 14422.67897 15899.32069 11654.22533 17270.25038 10744.34457 6137.267 8827.146667 9243.133659 9909.050167 11940.33808 58986.29408 46146.45053 56418.82974 57091.03885 15036.89256 [M+H]+ 551.137 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M553T146 4.03218463 0.002769559 0.002164502 0.031705648 0.026073824 1 1 1 2.141579144 Vv:V_S 0.63485876 0.240134258 up 12674 M553T146 553.0999149 553.0956946 553.1064478 145.582 137.115 162.219 15 14 1709 7232.215324 4648.339551 7315.503 6520.761779 6038.320965 8492.39265 10280.82273 10102.46888 3363.432667 1199.715167 1792.582541 6520.060625 8589.849134 3537.436781 4377.889471 9833.53 9666.969796 2917.092915 1318.967604 7442.469167 5415.762801 2490.094549 2712.226463 3834.739032 3189.342165 5252.594113 22 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M553T308 2.76797822 0.000334228 0.002164502 0.010823704 0.026073824 1 1 1 1.536211688 Vv:V_S 0.29022403 0.215393884 up 12676 M553T308 553.1241579 553.1178395 553.1294192 307.512 303.839 318.097 15 15 12477 31268.92197 42260.52353 34952.31047 60017.883 26462.98172 48557.11855 14036.73762 8256.997364 16570.25748 16930.38968 14262.49035 12691.69524 18292.93021 22607.264 17279.62375 15402.55974 17825.20349 23164.58435 9554.491129 13554.64 20634.64897 10252.50167 10579.39132 14551.97804 13675.81929 12658.29565 [M+Na]+ 530.137 35 1 131 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M553T311 0.401470122 0.002706701 0.008658009 0.031413597 0.055991313 0.944444444 0.777777778 1 1.467920913 Vv:V_S 0.345844517 0.054885001 down 12681 M553T311 553.2075537 553.1978798 553.2113772 310.544 296.002 322.729 23 18 10580 4265.559579 4115.67 6417.295294 14063.57688 9423.999702 8828.41939 10908.97326 14910.44033 19932.86833 20903.27733 29980.19087 16438.04532 13358.97895 24501.13121 9395.667304 9834.551412 9986.843109 12158.34788 7705.507341 5354.13 35490.90114 43152.72158 33988.10824 20799.18077 35745.8304 34692.49778 [M+Na]+ 530.219 105 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Gomisin C17816
M554T435 0.456102146 0.000238612 0.002164502 0.009121254 0.026073824 1 1 1 1.689249127 Vv:V_S 0.277619768 0.174282122 down 12689 M554T435 554.0756738 554.0733828 554.0806306 435.394 433.695 438.837 17 17 2050 2473.228507 1762.850769 1868.186439 2667.5475 2741.313296 1528.188385 5436.743667 6497.684813 3803.978333 4949.997111 4563.355789 3116.43675 4035.796977 2504.845619 3875.424 3190.172029 5861.138 3528.943143 1973.41375 4245.253158 3570.516111 2803.198848 3349.364197 2685.224162 2642.492698 2467.013637 [1158][M+1]+ 7 0 0 FALSE FALSE 0 0 1 0 - - - - - - 4 UDP-α-D-xylose;UDP-β-L-arabinofuranose;UDP-β-L-arabinopyranose;UDP-D-apiose UDP-D-XYLOSE;CPD-12511;CPD-12513;UDP-APIOSE 4 UDP-D-xylose;UDP-L-arabinose;UDP-apiose;UDP-L-arabinofuranose C00190;C00935;C01623;C18094
M555T196 2.192003671 0.003207345 0.008658009 0.034369918 0.055991313 0.944444444 0.763194444 1 1.461411757 Vv:V_S 0.288920312 0.180500673 up 12714 M555T196 555.2183638 555.2094696 555.2215389 195.7825 193.883 200.386 18 18 2753 9721.612895 7514.317899 12581.96028 5871.75125 14651.52384 9546.307 6326.310714 6475.587064 8720.796 6868.615 4253.808409 4515.366964 5815.022857 9404.012163 3595.845037 6226.241 4680.546549 5796.1 2190.467 3083.735526 5379.63152 6615.816563 8132.348726 6781.930867 5974.889465 7211.617859 190 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Lappaol;12alpha-Hydroxyamoorstatin;Norcholestenol;Eriojaposide C17686;C08767;C13547;C17889
M555T262 4.392081651 8.50E-05 0.002164502 0.005551504 0.026073824 1 1 1 2.16733666 Vv:V_S 0.574447117 0.047618133 up 12712 M555T262 555.1817443 555.1707213 555.1839267 261.805 255.98 276.382 15 14 8206 7833.787194 9361.952618 8488.901052 11433.04964 10116.00471 9667.285181 42581.96689 30767.96567 15422.31964 12376.32988 9719.376667 24683.86667 26990.49142 5549.123 6596.132265 6194.500932 7269.175507 5584.908057 2680.9272 3617.176447 29583.196 6044.058125 10457.87444 6226.113333 4847.666353 6708.88528 [M+CH3CN+Na]+ 491.16 [M+H-H20]+ 572.2 42 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M555T356 7.011166157 2.78E-05 0.002164502 0.003837189 0.026073824 1 1 1 2.694590518 Vv:V_S 0.17212877 0.149373806 up 12711 M555T356 555.166801 555.1638749 555.1687365 356.381 354.308 360.204 25 25 17714 59153.77963 43502.8979 83640.3587 33013.16774 29860.164 82507.31932 25053.69286 32700.14438 30472.55397 19164.41786 25442.64938 21595.65692 24001.75364 22289.133 6576.57165 3223.699995 7830.108 10680.3642 3331.72 10686.63167 9847.772727 10071.41398 22589.72737 7464.032381 24219.25579 16964.65233 [1164][M]+ [M+H-2H2O]+ 590.17 134 9 68 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Harrisonin;Spicatin C08766;C09551
M555T476_2 5.371740461 0.005988355 0.015151515 0.049268779 0.078198579 0.916666667 0.722222222 1 1.643099647 Vv:V_S 0.492443586 1.25E-08 up 12720 M555T476_2 555.4711738 555.4699704 555.4772443 476.114 472.936 479.461 13 13 3888 0 157.2789809 0 507.9151476 171.8334961 958.4033634 17033.59367 18097.1382 15226.82178 14871.24267 11617.25263 21383.70802 29001.41095 1407.60556 557.9838742 0 127.6698647 158.5722046 97.63771905 86.67023026 15749.22976 23808.57522 8340.390882 5586.11235 3300.898 2710.68345 [1163][M+1]2+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M556T356 3.392353716 0.000558925 0.002164502 0.013776281 0.026073824 1 1 1 1.962440975 Vv:V_S 0.145134298 0.131995923 up 12726 M556T356 556.1706292 556.1678259 556.1730249 355.942 353.512 357.38 15 15 4613 12326.1542 8781.641667 19452.60429 7389.687273 13937.15809 25654.18733 7740.920077 7600.122019 7745.429714 8574.121379 10455.24522 7768.897786 6810.464538 7058.510526 4497.193379 4249.306366 3972.082288 4746.467962 1513.458004 4140.381819 6312.015491 4995.138251 3800.05625 3205.424539 9891.119263 9036.006828 [1164][M+1]+ 134 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M556T477 4.645688456 0.001755812 0.004329004 0.024987666 0.037313859 0.972222222 0.833333333 1 1.394688012 Vv:V_S 0.580221249 2.86E-08 up 12721 M556T477 555.9703372 555.9662683 555.9733712 477.141 472.936 480.177 13 13 4784 737.9222688 385.2991555 194.5326102 912.2832031 860.823407 975.2490234 18820.12755 24360.59305 18705.92674 20918.51946 14909.39118 18133.7079 43774.91376 1698.309423 882.2695257 142.3910682 434.6251602 323.5887239 433.3033267 698.9656929 22975.17352 24652.74857 10516.1132 28406.49973 4032.856216 5858.989 120 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 uridine-5'-diphosphate bromoacetol CPD0-1314 0 - -
M557T244 5.201392509 0.000139307 0.002164502 0.007201209 0.026073824 1 1 1 1.775223362 Vv:V_S 0.515538391 3.90E-08 up 12744 M557T244 557.1620383 557.1606406 557.1636215 244.1885 241.414 250.53 26 26 388036 326739.057 246979.9211 145430.0063 145152.026 107131.275 278971.737 56747.56635 568629.4793 709689.5163 686564.7564 741117.16 655430.961 511131.0909 1231074.2 36858.9096 21048.11571 39704.81715 23129.79945 8429.954429 33135.36667 595333.1009 2386608.441 342545.1099 1791601.127 416071.0542 1816458.878 [1170][M]+ [M+K]+ 518.199 62 21 350 TRUE FALSE 0 0 1 0 - - - - - - 1 gossypol CPD-9526 2 Dalpanin;Gossypol C10416;C07667
M557T255 3.481426561 0.001047542 0.002164502 0.018970778 0.026073824 1 1 1 2.02114618 Vv:V_S 0.31691632 0.289996403 up 12751 M557T255 557.2550547 557.2490943 557.2578331 255.223 223.467 265.23 35 25 7051 25216.11667 17623.70294 68596.29073 23637.9 29835.21333 26228.97789 18576.81958 15185.505 16952.47321 16170.79674 29524.54815 16559.681 31674.87321 19403.04533 10900.096 13059.1187 8000.162143 13524.27448 3048.808235 7198.05 34675.58476 22753.79732 9405.64875 29818.94778 15199.61625 15519.48216 [M+H-H20]+ 574.257 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M557T387 2.411502561 0.001406886 0.002164502 0.022443358 0.026073824 1 1 1 1.665579698 Vv:V_S 0.077115567 0.053127603 up 12743 M557T387 557.1447734 557.1348769 557.1493798 387.237 377.405 391.357 19 19 7177 16524.55 10509.40006 12208.52875 11376.21953 13838.29364 13834.38494 14690.8975 16929.15985 14931.1959 15689.95446 15147.17313 17623.65181 16637.89974 16954.67749 8114.836158 2890.406 7597.290556 5524.64 3349.866667 4115.413333 34405.44763 24219.25293 12212.61374 27054.11544 16356.94667 22263.57737 [M+K]+ 518.181 73 3 317 TRUE TRUE 0 0 1 0 - - - - - - 1 ciceritol CPD-8049 3 Phellamurin;Simplexoside;Rubratoxin C09808;C10885;C16767
M557T466 3.525817084 0.003416573 0.004329004 0.035791937 0.037313859 0.972222222 0.888888889 1 1.260060534 Vv:V_S 0.533011296 1.16E-07 up 12741 M557T466 557.1178393 557.1159491 557.1195075 466.155 449.561 472.514 13 13 62109 3093.991267 7280.7475 4488.09646 3367.238592 3799.073508 2932.705711 11104.70026 50644.047 55431.754 56995.425 49354.7302 90810.5769 119299.648 48632.71714 1453.2 1613.797016 3375.432467 3163.079516 1176.6775 4941.161031 166885.5811 22419.8598 18646.03125 19381.35405 15305.12714 56783.83168 64 10 161 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Esmeraldic C12116
M558T244 5.021732617 0.000171742 0.002164502 0.007619509 0.026073824 1 1 1 1.724411001 Vv:V_S 0.506914208 3.13E-08 up 12761 M558T244 558.1653635 558.1638681 558.1676785 244.3135 241.414 251.13 26 26 100937 88935.52326 66223.60364 40947.18406 41622.92333 28840.66105 78628.935 21003.33317 153548.4611 191711.8902 186994.315 207196.1733 175820.9326 131761 330196.6252 8937.923889 5752.1406 11042.30368 6490.176 2306.854 8353.422 151637.4886 655687.9265 96542.29609 467979.5421 125724.0598 506184.2587 [1170][M+1]+ 62 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 5''-Phosphoribosylparomamine C21260
M558T258 8.308906543 2.85E-05 0.002164502 0.003837189 0.026073824 1 1 1 2.466646385 Vv:V_S 0.788446288 4.54E-08 up 12766 M558T258 558.2572093 558.2503773 558.2594145 258.116 251.001 262.629 21 19 87417 11711.80154 14763.66176 9838.694667 8910.161765 10039.12754 6804.57904 7201.186767 9994.90637 6750.925176 7082.162286 4999.418182 8329.49371 28200.52225 5160.7025 2951.156508 3989.811824 4731.257143 7828.401131 6644.710693 6623.854667 12689.705 9880.087 58242.74412 9339.562667 6488.698095 394724.3278 63 1 38 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 DMG-MINO;Terpendole C12011;C20546
M559T244 3.623805024 5.97E-05 0.002164502 0.004946022 0.026073824 1 1 1 1.533687427 Vv:V_S 0.443421854 4.88E-08 up 12780 M559T244 559.1631988 559.1590376 559.1659305 244.439 241.414 251.13 25 25 43298 37856.94 29452.48 23575.36952 19995.70439 17185.38 34774.26571 11981.002 71661.47061 83811.44836 86074.50127 91790.72 77865.77619 80314.65164 138312.4958 8573.369722 5968.615 7335.215556 4051.261538 3900.745782 5369.49 98684.1917 275648.5105 43450.32746 206696.4943 69878.97556 219566.1652 [1170][M+2]+ 62 1 227 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Acrinathrin C18408
M559T465_2 4.100250732 0.001405152 0.002164502 0.022443358 0.026073824 1 1 1 1.904613705 Vv:V_S 0.680178711 0.067791756 up 12772 M559T465_2 559.0116183 559.0066157 559.0170627 464.503 461.336 472.956 17 15 1850 4386.210091 7114.016 3492.195 2733.030875 3693.7363 2966.6 7689.47625 3511.423655 2023.354405 1873.932393 1083.52 2768.980931 4971.033391 1408.602962 2973.462619 1948.184687 4627.586914 4165.510638 1783.681579 6258.441971 1805.756683 3345.669522 1606.544729 1959.975962 761.1517639 930.6715393 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M560T30 0.203187511 0.003830456 0.002164502 0.038294792 0.026073824 1 1 1 1.65260131 Vv:V_S 0.197768468 0.195626521 down 12803 M560T30 560.2826424 560.2774936 560.2915012 29.517 28.152 42.17 14 14 4101 137.3619874 188.7626953 44.52898466 387.8313888 341.4399719 231.9275818 4485.352385 3380.417083 3867.109091 2547.925714 2796.2025 3157.485305 4155.616 2734.106 2329.6 1232.237549 649.2899208 1095.633 322.3654634 479.963315 10904.35714 11972.36444 7652.08066 9984.65 11190.71571 10521.096 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M560T511 0.428436805 0.000790572 0.002164502 0.01635388 0.026073824 1 1 1 1.2886102 Vv:V_S 0.506353654 5.32E-08 down 12789 M560T511 559.9167193 559.9147558 559.9206806 510.584 501.97 514.787 26 25 10836 5730.069734 7327.46175 4890.075273 3265.476 6935.354667 7306.5602 8133.294889 57088.35232 48320.11464 43566.91167 41135.23182 27098.96822 14338.76325 26510.14267 7868.200846 9858.803846 9264.1575 6092.226 3406.564 6853.332364 10589.45929 13775.45 19521.47742 11700.72741 28853.01983 29046.30596 [1178][M]+ 90 5 71 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M561T510 0.275590063 0.006066317 0.004329004 0.049770895 0.037313859 0.972222222 0.888888889 1 1.899820995 Vv:V_S 0.328372463 2.42E-08 down 12807 M561T510 560.9204808 560.9179621 560.9249383 510.45 503.785 514.375 15 15 2392 1677.193322 210.3190294 594.9918478 440.2070274 1064.379652 2092.916067 3483.717647 11091.18135 10123.44886 8787.231875 8950.841053 7507.012 4850.832169 7423.225429 1994.609286 3252.48 2398.125882 2947.21 894.1016774 1942.521429 4027.723015 4322.620119 4126.309222 3321.67443 5470.551429 6198.418148 [1178][M+1]+ 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M564T34 0.203567991 0.004723071 0.002164502 0.043326069 0.026073824 1 1 1 1.558003074 Vv:V_S 0.281504201 3.13E-08 down 12862 M564T34 564.2701175 564.2622928 564.2742994 33.9985 31.654 40.587 14 13 10372 926.1958735 112.554873 1097.0439 1021.343491 790.7404832 1259.335419 5194.9875 7940.5792 8126.8496 5360.059091 7209.836667 10325.37765 6565.756 10721.03086 2387.51141 4610.639891 1016.752145 1353.714149 2177.617905 932.1269328 55263.63222 51230.00853 26239.64257 10603.3515 25019.15 37403.72381 [1184][M+2]+ 34 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Taurolithocholate;Asukamycin C03642;C12099
M565T139 4.387375672 0.002108252 0.004329004 0.027217759 0.037313859 0.972222222 0.833333333 1 1.997999064 Vv:V_S 0.678220217 0.142750313 up 12875 M565T139 565.1362955 565.1332096 565.1379389 139.33 127.62 149.855 21 19 3068 16737.44015 6251.07392 28531.24633 17221.89071 12753.67692 6869.339 24030.30051 19001.59076 7344.666474 4167.2275 5442.155871 12388.374 10270.622 2970.895484 3413.036364 12051.10118 4033.860923 7918.411981 5016.451852 3835.23936 3706.151945 1905.332732 2078.553097 3553.213249 2070.864508 5851.75935 13 1 30 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Inumakilactone C09114
M565T184 4.996554679 0.001042082 0.002164502 0.018970778 0.026073824 1 1 1 2.312698294 Vv:V_S 0.47972902 7.16E-07 up 12882 M565T184 565.2157694 565.212677 565.2221309 184.2585 173.519 198.903 22 20 15088 51633.03833 38279.49636 137484.7537 25145.0023 24257.21455 51298.59617 83550.84185 26690.97538 68079.931 126576.9748 67355.77773 47757.86529 74901.45118 32487.84 40763.02886 30176.06597 23117.13067 16367.69474 10197.3395 35607.56615 43806.10667 65014.51475 44431.00549 35341.90871 33926.66311 33122.63925 [M+Na]+ 542.229 167 5 95 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M565T296 14.61000889 0.000170365 0.002164502 0.007609531 0.026073824 1 1 1 3.131956654 Vv:V_S 0.168314618 0.170173705 up 12884 M565T296 565.2301762 565.2241074 565.2325469 296.143 294.024 297.659 17 17 36958 111183.7391 42987.875 162780.513 15505.17111 47173.85925 30005.73917 18233.86993 10857.34443 12451.67467 12159.68444 11974.52308 15928.69985 14056.44545 13066.8185 4766.44725 1828.367333 5931.914242 3448.530332 1519.308444 9389.667857 11825.02408 11097.02591 9224.325865 13041.99611 10827.11156 12853.98405 [M+Na]+ 542.247 53 2 52 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M566T420_1 3.010548906 0.000109162 0.002164502 0.006346787 0.026073824 1 1 1 1.623644821 Vv:V_S 0.216900935 0.202139954 up 12897 M566T420_1 566.1464197 566.1427385 566.151998 419.8135 418.526 436.87 20 20 6825 10416.65647 8021.600816 12948.01714 6144.3165 9404.985294 7510.746542 6844.922118 4548.223625 5258.308 3657.523043 3277.42875 5130.88 4564.289902 5051.406957 1778.231 3506.459554 4112.64 3320.38333 1979.667 2391.636267 747.12 25416.96309 6888.315715 6900.41625 9868.472668 19877.16546 [M+K]+ 527.183 5 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Daunorubicin;4-O-(beta-L-Arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl)-(2S,4S)-4-hydroxyproline C01907;C20705
M567T475 2.361735534 0.001449194 0.002164502 0.022900763 0.026073824 1 1 1 1.317401323 Vv:V_S 0.230362149 6.90E-09 up 12917 M567T475 567.1521827 567.1481988 567.1546468 474.783 473.459 477.505 17 17 4340 5179.580377 9403.502979 3995.366168 4977.418488 5303.013185 5760.873951 14680.01217 15050 15734.63168 13546.761 11808.75967 14870.17263 21339.86684 9517.078095 3925.590053 3031.408882 4788.038571 5328.832 2976.908857 2700.513829 4194.287467 6191.42016 5717.508158 5701.742763 5585.154768 4794.102181 115 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Premithramycin;Deoxyloganic C12384;C11647
M568T477_1 2.98934666 0.003559353 0.008658009 0.036740393 0.055991313 0.944444444 0.75 1 1.357847052 Vv:V_S 0.485883261 9.40E-09 up 12927 M568T477_1 567.9950569 567.9916411 567.9974099 476.683 474.206 479.461 14 14 3087 2048.175151 1292.264423 653.5081543 2523.763454 2735.825262 3360.873367 5038.725 7316.033286 7238.009905 6092.979 4894.714286 11610.9869 13046.46633 2622.441581 2807.615916 794.5195063 977.3798571 2256.07961 970.7288528 1921.585503 22516.98838 24385.07278 6260.715909 7777.134273 3706.042222 7932.377143 [1196][M]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M569T307 3.493428608 0.002053702 0.002164502 0.026933924 0.026073824 1 1 1 1.681399102 Vv:V_S 0.497228715 0.077746597 up 12943 M569T307 569.1017946 569.0984804 569.1083625 306.7715 303.584 318.342 24 23 44747 84811.5 161084.9211 116881.0077 110643.3521 79894.1605 97719.18 64060.94253 53096.25587 29056.34667 29407.82444 23000.32764 23725.4655 23268.93375 14766.232 31844.9406 11625.2471 58458.26966 50502.72267 13874.28182 41671.6224 18509.81245 15038.5144 10458.73527 12597.18444 2136.845455 16429.16193 [1199][M]+ [M+K]+ 530.137 35 4 195 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M569T374 2.420083841 6.31E-05 0.002164502 0.005077488 0.026073824 1 1 1 1.76745693 Vv:V_S 0.221610663 7.98E-08 up 12945 M569T374 569.1263853 569.1249395 569.1294766 374.023 372.233 382.494 13 13 3076 14668.8503 9182.429219 12445.01966 8801.586011 10011.32675 10658.31194 10036.829 13075.293 17075.29196 15698.26682 12554.0695 14815.30779 19749.43311 17879.06 5787.827995 5389.903653 7197.613878 7747.202089 4869.449483 9048.374182 14550.19661 11168.30938 18264.00624 8445.98625 16192.6325 12711.7027 [M+K]+ 530.162 3 3 210 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M570T308 2.068004558 0.000350517 0.002164502 0.011034302 0.026073824 1 1 1 1.183415163 Vv:V_S 0.327905759 0.261242646 up 12959 M570T308 570.1043515 570.095149 570.107686 307.512 298.6 318.097 17 16 10057 23476.86512 38877.69882 26409.0255 27025.85053 20282.14406 22293.83333 18102.84705 21406.32835 9582.785 11978.39311 8758.378159 9537.673469 13997.36764 11147.42483 15410.4552 12023.95366 14322.55158 10440.56842 8283.161272 10862.22614 12446.49844 7872.248849 6402.322096 16043.37745 7066.263491 9666.802225 [1199][M+1]+ 35 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M570T313 2.185914812 0.005709407 0.015151515 0.047946786 0.078198579 0.916666667 0.666666667 1 1.019145766 Vv:V_S 0.633565639 0.269087563 up 12963 M570T313 570.1654244 570.1575195 570.1682404 312.913 310.244 318.211 25 25 39199 139224.36 66158.61495 79452.17684 103513.527 90638.79695 74008.59538 25268.6116 15321.312 34984.15595 39907.3129 48019.137 51848.47405 64218.18237 112982.727 51649.34211 34662.72647 30346.314 43520.6115 108895.2595 72191.27056 13540.10429 13837.728 8530.408 12968.77593 11137.57501 13518.63333 [1202][M]+ 36 7 240 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Phaseolotoxin C08440
M570T398_2 3.24452739 0.000224178 0.002164502 0.008942976 0.026073824 1 1 1 2.097899974 Vv:V_S 0.347404239 1.27E-07 up 12962 M570T398_2 570.1316122 570.1279882 570.1329892 398.0005 394.971 402.188 14 14 3759 10455.318 11680.416 9806.72 9516.689655 8020.572043 9215.413043 6869.026083 3442.77 4550.260254 5595.264599 5126.557709 8356.404397 10024.16257 5413.486385 4109.20905 2918.196429 6945.157488 6715.072625 3015.731053 7004.6825 10666.33657 12573.70112 7842.783316 17559.43311 6344.067368 12947.92317 [1200][M+1]+ 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M571T502 0.373523927 0.002592189 0.004329004 0.030877782 0.037313859 0.972222222 0.833333333 1 1.286349577 Vv:V_S 0.202399259 0.038419915 down 12986 M571T502 571.3062624 571.3040135 571.3116955 501.8375 500.284 506.304 18 18 1610 1242.773333 2836.326316 5797.155636 1961.134069 1262.489375 1745.326115 4393.870868 4167.2445 4562.315789 4438.4912 3880.8 2937.447059 2789.880188 5039.716364 4857.3495 4963.92435 7190.566087 2802.247939 3714.272211 5063.373333 868.5206604 545.7203844 360.5445328 175.9229858 696.9913584 576.5101865 [M+K]+ 532.346 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M572T315 0.200380361 0.002357303 0.002164502 0.029112193 0.026073824 1 1 1 2.338703491 Vv:V_S 0.642776144 0.228097481 down 12995 M572T315 572.0926093 572.0849755 572.0972562 315.13 306.672 318.211 13 13 4443 24512.89713 3489.27 22125.43057 11312.80981 6616.729565 9361.27675 21045.63246 16522.54409 4527.404484 7329.96 14236.27051 4484.250667 2748.837667 8897.031286 19446.71844 16166.40144 23985.24729 20222.2926 7999.92396 24400.5701 2696 23481.17296 8943.461177 13772.77182 7775.520102 5142.246667 [M+K]+ 533.131 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M573T313_3 3.973751059 0.002089832 0.002164502 0.027136195 0.026073824 1 1 1 1.658227927 Vv:V_S 0.261109244 0.220790057 up 13018 M573T313_3 573.2504756 573.2427573 573.2520369 313.351 295.403 321.599 28 23 109436 200962.9479 99946.50268 565086.93 172649.282 144566.1544 145125.5044 108200.4713 81325.512 145364.368 78424.38708 81312.2385 72439.53347 81983.99964 85302.30769 29307.0789 73643.46279 74603.06172 38616.22758 15052.16031 63074.78695 24585.3118 20906.02679 30066.94705 13408.27442 27511.02837 7336.85625 [1207][M]+ 36 12 423 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 2 Helveticoside;Corotoxigenin-3-O-alpha-L-rhamnopyranoside C08869;C17525
M574T313_2 5.89794873 0.000898682 0.002164502 0.017464139 0.026073824 1 1 1 2.268994023 Vv:V_S 0.151358007 0.124685968 up 13033 M574T313_2 574.253202 574.2481619 574.2568589 313.0305 296.737 321.599 26 23 32291 63121.36154 27685.52422 163275.3193 56082.1415 62409.87697 38594.80847 25243.06428 22386.47989 18538.205 19668.94526 26409.1425 16934.17941 18988.34184 21179.20444 6474.480222 16698.36056 12442.90011 2502.828 4204.222273 18364.15485 6224.614286 6361.986 10633.19622 75096.32327 13387.55666 3029.181053 [1207][M+1]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 15-demethoxyaclacinomycin T CPD-15542 2 11-Hydroxyiridodial;8-epi-11-Hydroxyiridodial C11666;C11667
M577T195_2 0.292880796 5.62E-05 0.002164502 0.004841918 0.026073824 1 1 1 1.351689952 Vv:V_S 0.359149546 1.63E-08 down 13074 M577T195_2 577.1664878 577.1654871 577.1678367 194.621 191.857 198.568 13 13 76597 13477.76669 10897.81301 14009.36415 8001.085163 10817.28651 12322.89202 33201.23064 85654.6321 97008.70871 105441.2915 113618.2271 91821.57227 63339.08464 135242.5939 25626.64605 21448.40352 28480.35717 15437.99051 10562.4358 42767.58123 26179.56833 110142.5267 720980.154 46161.78926 678027.8195 562817.736 76 12 77 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 6 dTDP-D-desosamine;dTDP-L-megosamine;dTDP-D-angolosamine;dTDP-beta-L-rhodosamine;dTDP-beta-L-evernosamine;dTDP-4-ethylamino-3-O-methyl-2,4-dideoxy-L-threo-pentopyranose C11911;C11919;C18031;C18643;C20765;C21356
M578T159 3.697392226 0.003690503 0.002164502 0.037696995 0.026073824 1 1 1 2.140016562 Vv:V_S 0.32021266 2.84E-08 up 13090 M578T159 578.225624 578.2194287 578.2294284 159.378 148.608 164.472 15 15 4784 7332.194419 6931.912644 6889.737646 5265.070766 8718.760265 9079.689555 14814.42351 11376.3423 10911.0848 13642.90678 8788.041935 7388.512353 15168.6896 5187.889273 11136.25895 7904.721817 1963.771875 6307.462521 1836.563072 1422.800929 28600.37816 11651.34158 21039.63948 51058.77446 14167.65167 27773.3226 [1209][M+3]+ 33 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M578T313_1 3.073156978 0.000352103 0.002164502 0.011034302 0.026073824 1 1 1 1.532293219 Vv:V_S 0.463750703 5.78E-08 up 13085 M578T313_1 577.6388519 577.632706 577.6443781 312.929 311.146 315.926 17 17 5016 16700.58475 10805.10176 7796.7885 9843.34 14603.00319 10426.99409 10562.64411 11054.42933 7563.544 5160.474235 3850.741909 6312.168333 5969.494472 1848.572141 4602.048353 3967.388925 6108.4815 4871.11475 10145.15465 7719.709545 3520.062754 1700.045112 483.8254488 3526.588182 317.0095684 3410.385143 [1213][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M579T467 3.070993638 0.000253563 0.002164502 0.009310658 0.026073824 1 1 1 1.318035103 Vv:V_S 0.891303031 0.157254597 up 13095 M579T467 579.0859789 579.0815112 579.0923321 467.4675 447.756 475.699 14 14 11235 1556.05739 664.6066667 1539.30767 1111.201778 1308.872838 1936.730585 4801.711429 5590.334591 3771.3 5300.053076 2888.788467 16803.17014 23845.40767 5169.724091 2087.334661 1100.274464 1922.135925 1256.412621 1374.87915 2269.620745 52807.48095 16023.96457 3393.138889 9364.010264 1655.325125 9509.542 [M+K]+ 540.113 37 2 178 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M581T248 4.648483124 0.000589383 0.002164502 0.014204936 0.026073824 1 1 1 2.232499846 Vv:V_S 0.272181622 0.258553917 up 13122 M581T248 581.2047764 581.2000873 581.2094138 247.564 240.864 249.712 13 13 15685 26565.55326 24461.66285 81544.64762 16841.51875 28977.13438 19390.29524 16109.06345 14598.38552 14645.415 26386.13984 14319.27802 13084.24486 13377.19895 14950.40886 6600.414451 4965.232777 6065.335467 5653.634618 4051.615 10533.76807 7558.839759 17905.83253 7302.395714 21716.93379 10552.73214 21917.57995 [M+CH3COO+2H]+ 520.176 94 15 259 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M581T297 22.57839335 4.55E-05 0.002164502 0.004654208 0.026073824 1 1 1 2.776311664 Vv:V_S 0.248304456 4.18E-09 up 13120 M581T297 581.2044291 581.2029654 581.2097432 296.688 294.582 299.357 23 23 569315 1855799.455 677115.0474 2583476.606 231060.1026 817180 616172.4211 570807.6132 371681.73 314805.2752 316648.0522 315867.8296 317744.0704 329218.9013 257682.3757 69250.0215 22413.76983 33853.20244 34415.02313 15509.01722 116553.4468 7644.701 8140.469238 10594.50696 16282.236 10944.9901 5882.050125 [1221][M]+ [M+K]+ 542.247 53 18 516 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M581T321 2.811357022 0.002585324 0.008658009 0.030877782 0.055991313 0.944444444 0.763194444 1 1.824919569 Vv:V_S 0.287439573 3.36E-08 up 13118 M581T321 581.1787181 581.1739035 581.1849059 321.376 309.672 325.643 19 19 7843 8736.3892 17606.60216 25194.52249 29733.18171 22922.4225 16470.45578 14253.26264 16631.95667 13316.483 20120.44821 17752.33391 13330.53533 28011.75417 14779.0695 12397.19052 12761.93372 13321.61085 12218.50318 10596.82237 7566.922789 46105.49642 30632.83576 18050.84677 33373.00858 17319.91187 20262.572 [M+H]+ 580.175 25 3 135 TRUE TRUE 0 0 1 0 - - - - - - 2 narirutin;naringin CPD-7059;NARINGIN 6 Mulberrofuran;Naringin;Narirutin;Cascaroside;Naringin;Cascaroside C08928;C09789;C09793;C10307;C16423;C16799
M581T412 2.620331854 0.001744764 0.008658009 0.02491103 0.055991313 0.944444444 0.777777778 1 1.241286058 Vv:V_S 0.107922789 0.104207071 up 13124 M581T412 581.3009765 581.298203 581.3050086 411.618 410.248 414.187 20 20 7120 26001.68478 22357.008 29808.366 24143.99533 21352.31529 11400.345 14365.985 13293.02223 11484.89818 10777.66163 13871.62174 12021.11556 10464.44571 12544.31455 5948.839444 8922.24 13569.23562 4820.344737 3323.786625 11323.04337 2858.125347 1184.775848 2540.095608 726.1209239 3214.814466 2669.908852 111 1 39 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M581T476 5.742564779 0.000393515 0.002164502 0.011480278 0.026073824 1 1 1 1.807533908 Vv:V_S 0.700832493 0.131731343 up 13115 M581T476 580.9924695 580.988005 580.995175 476.063 461.989 485.708 21 18 2623 1458.5144 2062.348549 2652.478428 1793.882098 2075.511038 1492.064662 4610.490372 8175.303652 6581.231304 9572.9805 5521.2 18275.37063 21065.95205 2491.309286 1668.050676 433.042 1557.024 1034.246655 891.1578892 891.0471429 24334.32692 33266.34574 5928.327167 10621.69133 7284.085 13107.30808 [M+H]+ 579.976 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M582T297 23.08748758 5.42E-05 0.002164502 0.004766175 0.026073824 1 1 1 3.001917499 Vv:V_S 0.1909055 0.024607702 up 13137 M582T297 582.2079731 582.2046915 582.2092126 296.611 294.582 297.933 20 20 150311 512405.3655 171423.36 682786.4505 56677.03842 232867.05 165497.2 134057.7517 96417.98337 80658.43263 89131.13317 79932.54884 85011.84884 85989.862 70782.40926 18592.24258 6765.660562 10388.41222 8765.55 3857.737333 33685.575 8319.583067 4092.656218 5868.456021 5494.873901 6243.470052 4717.624912 [1221][M+1]+ 53 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M582T311 2.763857568 0.003809823 0.002164502 0.038283835 0.026073824 1 1 1 1.448839947 Vv:V_S 0.585621869 0.1760198 up 13130 M582T311 582.0583251 582.0504972 582.0645317 310.914 308.858 315.043 15 15 4784 15529.09952 13585.2022 5258.908929 8549.380465 4554.233333 11242.4 15202.66021 8908.128571 5852.49 2948.4675 1558.408 5327.379 7565.893125 9395.663587 11772.97 9448.04824 7096.771 6540.126667 9615.285775 7526.605714 11472.65468 8008.607601 19261.78613 9254.553986 17863.96847 15563.45686 [M+K]+ 543.09 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M582T33 0.187403301 0.002661193 0.008658009 0.031131982 0.055991313 0.944444444 0.777777778 1 1.952819364 Vv:V_S 0.190170693 0.021136081 down 13140 M582T33 582.4552792 582.4503359 582.456888 32.943 31.231 35.229 18 18 11742 734.747442 2809.12 849.2250443 1662.702955 981.1448288 2234.233857 2163.252 2588.796 2236.30875 1517.458284 1786.775575 1762.492512 1458.610611 2070.75118 11605.418 3505.517231 3674.45 5785.6 6369.291429 1472.476154 2677.9332 12335.72571 25125.4575 14944.68392 14362.38923 13559.24233 [1219][M+2]+ 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M583T296 10.11540274 0.000371989 0.002164502 0.011285822 0.026073824 1 1 1 2.734224912 Vv:V_S 0.168790699 0.128419493 up 13151 M583T296 583.2096191 583.2075779 583.2114662 296.262 294.582 298.058 16 16 35357 121303.7714 42753.45375 174143.6235 18702.94313 57275.2872 40650.5385 38032.54405 26819.302 25080.73853 33917.59483 27885.29684 24860.95304 25640.82885 22826.4201 6382.525824 5899.08476 9513.090621 3607.141383 2732.411205 11009.76512 8865.856934 7554.147339 13690.89949 5537.582445 36187.47853 19162.57255 [1221][M+2]+ 53 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Kanamycin;Labriformidin;Morellin C08046;C08870;C10085
M585T381 6.017170716 4.61E-06 0.002164502 0.002522554 0.026073824 1 1 1 2.641337758 Vv:V_S 0.100389051 9.74E-08 up 13181 M585T381 585.1778567 585.175754 585.1806733 380.854 377.581 385.044 14 14 10594 53023.536 43359.59767 38462.89233 23481.91644 65952.04734 42738.09521 22430.51614 20581.74773 19986.53707 17349.39455 15972.07757 17132.67111 17655.98207 18323.71531 7461.590303 6714.647318 9968.732642 8074.530327 5403.729531 7528.846807 18528.16826 21015.82474 13004.70032 54146.78502 15041.80265 15510.25897 23 5 57 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M585T409 2.251134744 0.001487663 0.004329004 0.023044077 0.037313859 0.972222222 0.874305556 1 1.02201432 Vv:V_S 0.183144095 0.094838839 up 13182 M585T409 585.1777562 585.1761215 585.1796817 408.534 402.053 410.384 13 13 22636 8460.852921 4967.90775 9721.930893 6513.452497 3691.619363 6320.499001 28074.289 20265.46317 25148.48667 20302.855 21915.49571 20567.04 26633.38105 31567.24238 3625.57975 2016.442685 4376.896798 2702.086956 1704.616385 3598.804102 109933.5198 70666.33053 18857.16237 82787.025 36161.836 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 2.795114255 0.005438522 0.015151515 0.046455977 0.078198579 0.916666667 0.722222222 1 1.276869104 Vv:V_S 0.556155229 0.131413427 up 13177 M585T518 585.1328697 585.1278315 585.136584 518.284 502.425 520.386 16 14 4784 894.7797755 867.312 1505.656805 2437.765212 1507.59 1722.512965 16964.98368 7056.524647 6239.880045 6086.51478 3630.803077 8781.3908 10921.86517 2936.70981 1135.092936 769.5834961 1660.89695 1025.723358 1131.51144 1692.96088 15063.8152 6411.871765 3614.288818 3792.635238 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
M586T416 0.47761281 0.003821812 0.008658009 0.038294792 0.055991313 0.944444444 0.75 1 1.402329689 Vv:V_S 0.212634479 0.200234013 down 13197 M586T416 586.2093669 586.2058244 586.2166872 416.342 401.108 417.958 15 15 3076 2696.099 1822.93375 3967.881241 3552.405154 3678.741542 5140.963649 9151.270857 9716.544581 7044.418571 7776.036667 4831.089474 9314.745085 6300.499045 6605.445 11546.03761 7554.215248 6089.739158 5253.354633 3616.697143 4937.817111 10469.305 9633.975556 8306.289492 14609.52349 6564.021793 6026.287647 [M+K]+ 547.246 14 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M586T507 6.077100302 0.000764915 0.002164502 0.016222353 0.026073824 1 1 1 1.857428048 Vv:V_S 0.236354755 0.155855794 up 13201 M586T507 586.3064845 586.3021272 586.3096054 506.635 501.284 509.438 19 19 3490 27992.79177 21375.87097 40866.04819 10900.2962 7615.752094 12555.18667 7497.858765 6431.423318 7113.013333 8074.771407 7547.456667 7382.067927 6429.684324 11700.43395 3613.920818 887.52 3006.729 2467.307333 2952.206684 7623.1064 668.8844566 408.2181082 362.2089918 331.4212703 888.140008 1931.276863 84 1 29 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M589T322 2.827629795 8.49E-06 0.002164502 0.002773511 0.026073824 1 1 1 1.428082064 Vv:V_S 0.139219391 0.02946255 up 13239 M589T322 589.2240123 589.2153433 589.226506 321.921 295.71 324.103 30 22 30915 105196.7867 72343.22312 123147.4419 111662.6067 81990.4395 88210.45094 67563.8271 55702.2 40840.32562 46481.23453 51168.41143 53627.20289 48259.58971 46715.17729 22236.04 34252.58313 32367.114 27629.60516 15743.9414 35725.19733 19649.53178 7773.818667 6800.984226 21885.96471 9803.52576 8936.287781 [1237][M]+ 25 2 154 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M589T400 9.442860642 1.65E-07 0.002164502 0.000967272 0.026073824 1 1 1 2.820309554 Vv:V_S 0.128612463 2.91E-08 up 13245 M589T400 589.3059571 589.2947922 589.3076923 400.125 399.099 416.561 19 18 7509 27512.80508 23601.68 25446.4925 34015.368 42144.22811 19751.23333 11069.65067 10162.6668 11162.00625 12410.584 10461.91711 10273.926 11806.44875 7646.925 4341.764542 4520.763371 5135.908663 3041.904315 1881.910295 4426.772518 3699.249231 3957.786667 2976.186719 3267.973333 3513.709259 3485.2125 [M+CH3CN+Na]+ 525.292 [M+CH3CN+H]+ 547.274 18 2 113 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Protoverine C10817
M589T439 0.349651466 0.000244894 0.002164502 0.009287806 0.026073824 1 1 1 1.656481145 Vv:V_S 0.163862755 0.119702829 down 13247 M589T439 589.3530688 589.3491857 589.3559006 438.886 436.48 441.19 22 22 3214 3660.813 2660.665714 3339.1567 6836.865176 5602.375385 4898.183333 9525.10185 6201.114789 6666.03125 6546.408824 7096.895556 6727.803208 6767.852929 8815.880976 9568.968 14920.34353 14689.55526 6972.571739 13048.98467 13281.82895 4748.93087 3699.250809 6204.824219 1479.55 5250.218311 5935.02056 [M+H]+ 588.336 133 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M590T322 2.434053068 0.002628024 0.002164502 0.031086261 0.026073824 1 1 1 1.260359627 Vv:V_S 0.164044373 2.67E-08 up 13257 M590T322 590.227556 590.2231501 590.2315819 322.075 298.416 324.455 24 21 11495 24614.2692 23257.11411 36302.50333 46439.1983 26017.02771 25362.8784 22046.90986 17268.73477 12425.28565 15146.36965 17884.36917 14025.0528 17897.02304 15618.30375 6444.093333 11658.19714 15198.39827 6215.812462 5606.984444 13519.93455 8567.59404 5647.507368 1994.05741 10478.1276 1315.479614 4652.895868 [1237][M+1]+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M590T439 0.332595127 0.000161063 0.002164502 0.007484635 0.026073824 1 1 1 1.648071797 Vv:V_S 0.256936345 0.017643756 down 13262 M590T439 590.3561235 590.3523993 590.3606266 439.115 437.089 442.154 15 15 1709 1645.893812 1230.213929 1598.197279 3221.725077 1822.776889 2136.66875 2762.3505 2404.16 2017.527091 2970.509167 3409.784414 2950.274656 3101.195915 4430.909354 3523.914 5334.914286 5371.044737 2339.155731 4456.426333 5345.17675 2031.265526 2356.585582 3138.810233 1773.816964 2718.207003 399.594 [M+CH3CN+H]+ 548.325 133 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M591T322 4.53064951 5.00E-05 0.002164502 0.004740242 0.026073824 1 1 1 2.048261253 Vv:V_S 0.165538027 1.65E-09 up 13274 M591T322 591.2393063 591.2336846 591.2428103 322.028 309.905 324.773 23 20 65850 120575.395 90450.57 183425.28 136490.9171 99332.33778 76827.17673 71807.74376 53169.90933 51591.75906 56994.15074 52626.29167 40321.37093 47248.7165 60938.84037 22921.46336 39714.26976 22044.62364 16254.86043 10744.68013 33772.776 19251.17825 20705.76226 12114.35023 28314.36828 16574.63496 11393.52975 [1237][M+2]+ 25 1 163 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 2 Handelin;Canthiumine C17613;C10000
M592T322 4.17835117 0.000192512 0.002164502 0.008260432 0.026073824 1 1 1 2.028195271 Vv:V_S 0.13821148 7.08E-09 up 13285 M592T322 592.2430665 592.2376005 592.2474796 322.075 310.544 325.443 22 20 18716 33402.65313 26669.8775 52370.00481 40828.39688 29988.82133 20340.08077 22060.40527 17411.88695 17052.1128 17190.4875 16356.2175 14753.51082 17522.28669 21394.66503 7195.965667 15023.99617 5887.921875 4102.56 4232.31 11384.64 8631.526581 8563.545358 4945.780233 15966.70372 4295.812663 3548.742497 [1237][M+3]+ 25 1 51 TRUE TRUE 0 0 1 0 - - - - - - 3 dalcochinin-8'-O-β-glucoside;tetrahydropteroyl-α-glutamylglutamate;THF-L-glutamate CPD-9677;CPD0-1472;CPD-5725 1 THF-L-glutamate C09332
M594T184 3.876271357 0.005764768 0.002164502 0.048170993 0.026073824 1 1 1 2.096888184 Vv:V_S 0.251359263 8.34E-08 up 13306 M594T184 594.2224386 594.2207909 594.2258401 183.5545 174.671 185.814 16 15 9227 26194.92823 15153.00277 30867.90021 7934.244545 8640.387 12114.85337 20203.97715 23178.19474 27433.11382 23171.84418 14012.20526 13361.54857 22011.9196 15386.95516 9955.811667 10385.23924 12062.25928 5911.982 1397.342457 11665.32321 103639.524 34752.19377 12530.03485 19120.54588 13262.03796 25932.6087 [1248][M+1]+ 167 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 5'-demethoxy-6-methoxypodophyllotoxin 7-glucoside;podophyllotoxin 7-glucoside CPD-16748;CPD-16746 0 - -
M595T257 0.045467211 0.005906263 0.004329004 0.048935826 0.037313859 0.972222222 0.833333333 1 2.515936936 Vv:V_S 0.082480577 0.06837544 down 13313 M595T257 595.1434321 595.1300001 595.144606 257.099 250.104 261.976 19 19 85354 52509.48576 12475.43367 14736.19463 6433.16554 6974.661 9135.69408 123223.596 110083.4031 119546.1355 118744.4281 124170.4734 105787.6303 134375.406 125499.821 502980.0956 62742.03812 119826.25 242913.0708 15246.48281 1269645.283 5946.168 8217.066787 7573.545618 5970.198864 6692.187634 4384.034828 [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 - -
M595T263 3.107447205 0.001348876 0.004329004 0.021965004 0.037313859 0.972222222 0.833333333 1 1.466818495 Vv:V_S 0.551992852 0.193366521 up 13328 M595T263 595.2713602 595.2665358 595.2746666 262.966 251.021 271.99 28 25 21463 60486.48136 33828.8002 24997.38189 51242.54111 94969.13113 29033.3652 20557.60705 13066.61689 20840.28968 10329.59494 12809.02941 30155.873 38024.12559 7299.3664 24820.92095 28593.25147 22328.18255 37127.22235 54973.56126 25888.28333 3689.171197 4810.9425 12196.35967 12494.873 9384.348789 8482.129412 [1255][M]+ [M+Na]+ 572.281 19 10 255 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cucurbitacin C08797
M595T314_1 3.017704488 0.004498462 0.015151515 0.042243146 0.078198579 0.916666667 0.666666667 1 1.546561994 Vv:V_S 0.559517968 0.246594497 up 13308 M595T314_1 594.6399307 594.6365084 594.6418988 313.669 311.433 317.731 15 15 10272 23076.16 5094.587 4427.291667 10048.1715 12092.517 10042.95618 6927.445833 4300.584595 1098.4918 2748.508 2303.819 4489.496182 8428.31892 3826.5829 5530.300769 2620.111605 3808.923355 4413.654522 20896.704 4493.22375 2557.135533 853.6118774 0 2638.005798 616.5453084 1752.582642 [1249][M+1]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M595T346 0.051524216 0.004846213 0.002164502 0.043862144 0.026073824 1 1 1 2.709100847 Vv:V_S 0.151891165 0.074247769 down 13310 M595T346 595.1059869 595.1023319 595.108096 346.196 345.198 347.008 13 13 4271 311.5645218 634.0986046 791.9537964 718.2799479 513.4536158 293.1170476 4792.597895 6351.289067 5508.7 5896.32 7211.0626 5134.698462 4838.403692 6080.995556 12868.2394 2021.803385 2707.666814 3618.032715 555.9223515 25339.4377 3652.586667 3326.086426 9183.821538 5666.418947 14143.6465 8660.541818 4 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M595T413 0.046229998 0.00025332 0.002164502 0.009310658 0.026073824 1 1 1 2.98483961 Vv:V_S 0.338036602 0.255140238 down 13319 M595T413 595.1430394 595.1405673 595.1459842 412.902 405.736 419.215 17 13 27533 6697.431831 7167.331675 7393.985436 3593.566815 3470.21556 2958.083134 29230.707 45682.14528 58808.77596 42606.12429 61783.5575 49133.75 90416.12248 62414.53514 260187.305 117930.5702 34604.514 156105.7739 20514.9878 197562.855 13470.63302 7692.856652 6827.105793 8022.609609 5587.989022 5748.426394 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
M596T263 4.812733833 0.000174419 0.002164502 0.007703933 0.026073824 1 1 1 1.972718668 Vv:V_S 0.557230113 0.194489985 up 13343 M596T263 596.2732499 596.2710695 596.2777502 262.844 260.864 263.924 23 23 8661 25592.44737 16163.4155 13680.49128 25926.96 36831.2334 14242.27803 10743.91558 5947.35075 8373.018 3697.094608 3109.824 11470.83379 15454.48889 4229.074286 12723.67612 9117.11375 11943.49333 19279.26 24778.99036 10921.75615 3540.970412 3804.466714 5823.151895 4061.6909 4094.424 4905.216455 [1255][M+1]+ 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Z-Gly-Pro-Leu-Gly-Pro C03183
M596T314 0.046399715 0.002694351 0.004329004 0.03136385 0.037313859 0.972222222 0.888888889 1 2.688249201 Vv:V_S 0.506016329 0.120942059 down 13334 M596T314 596.1462802 596.1409442 596.1492668 313.5675 309.574 317.479 22 22 51223 16384.14221 11630.94447 18287.9873 11319.744 6998.675 29480.78544 26009.2098 50982.26968 132776.8153 128066.2321 186702.2129 83544.29531 119164.3703 170072.7678 285688.9794 54350.736 119042.5901 51832.80794 17318.05318 704851.5138 12791.23484 12602.52964 19536.54671 25989.16912 17676.60314 7351.02963 [1249][M+3]2+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M597T297 17.62216209 0.000328822 0.002164502 0.01067946 0.026073824 1 1 1 2.797634635 Vv:V_S 0.43988798 4.61E-08 up 13357 M597T297 597.1779589 597.171087 597.1798183 297.101 294.582 322.883 24 20 196701 702513.8319 109882.8316 875904.1095 78770.055 359530.6 295466.1271 13910.78556 136176.4453 148663.9333 150768.3761 158074.4908 151537.1839 126741.1824 230821.7358 15371.21813 11061.9225 2973.408 17378.29412 7366.627895 50310.76654 9853.14977 9664.639364 6613.2393 14897.16742 7828.100772 7336.100237 [1260][M]+ 53 12 299 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 4 Isobutrin;Butrin;Eriocitrin;Neoeriocitrin C08649;C09616;C09732;C09805
M597T462 0.068052771 7.60E-05 0.002164502 0.005456922 0.026073824 1 1 1 2.679793114 Vv:V_S 0.45716616 1.12E-05 down 13352 M597T462 597.0597789 597.0574974 597.0670138 462.1605 445.377 473.535 14 14 6493 805.6167603 905.7234782 430.4294815 630.9911957 854.4020206 1103.337125 724.3164 7659.583077 7521.3936 3942.6275 7193.382692 8477.8515 4251.061474 5472.372994 5874.728943 1888.42428 2240.612183 1853.730732 938.5732212 8992.750097 10298.77714 13241.67343 4648.718824 18560.302 7221.61275 7128.105278 54 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole CPDQT-400 2 ADP-5-ethyl-4-methylthiazole-2-carboxylate;XCT C20784;C15641
M597T477_1 2.684649026 0.002912708 0.004329004 0.032743079 0.037313859 0.972222222 0.888888889 1 1.150163963 Vv:V_S 0.391412583 2.20E-08 up 13349 M597T477_1 596.9707463 596.9682134 596.9767031 477.082 474.206 486.753 16 16 5130 1904.64 1600.601047 2106.258986 3055.662724 1782.188571 3195.099835 14294.27365 20477.16908 19932.57 21106.07289 16672.5419 26323.01232 33481.35 7422.385 2634.997669 828.7758545 1557.683716 1516.748899 1014.014013 3508.023354 40377.81979 49383.82988 13782.706 12719.69205 10394.02714 17265.11554 [1256][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M598T297 11.62145011 0.000922853 0.002164502 0.017613599 0.026073824 1 1 1 2.490394464 Vv:V_S 0.436349955 4.51E-08 up 13373 M598T297 598.1818212 598.1793468 598.1830549 297.101 294.582 299.073 18 18 51877 196994.3725 32216.15833 232445.9774 21723.64771 93744.216 76024.14474 4322.962909 38623.6976 43659.238 42336.17889 41270.75211 39422.37316 31245.01235 61793.39921 7176.508533 3709.552105 10919.4932 7162.663181 3354.335794 11929.77353 7592.652535 4652.554321 4508.989849 5940.6237 5786.53191 5703.34606 [1260][M+1]+ 53 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Carlinoside;Neocarlinoside C10026;C10109
M599T36 0.136416644 0.000279247 0.002164502 0.009656195 0.026073824 1 1 1 2.347728859 Vv:V_S 0.232793782 0.218287585 down 13399 M599T36 599.408443 599.4045158 599.4110962 35.523 33.572 38.93 22 22 26580 968.7706327 3435.065571 777.1862008 2304.681074 978.717875 2776.092253 4524.501 3187.029133 3214.992 3257.304167 2992.024286 4267.739 2419.3 4688.470588 32445.80841 10263.4077 9178.515 10515.81085 13782.93095 5793.432833 3082.8351 10536.972 43977.60194 100137.7391 12463.09 27936.35 60 1 339 TRUE FALSE 0 0 1 0 - - - - - - 1 3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate 3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE 3 4-Ketomyxol;3-Hexaprenyl-4-hydroxy-5-methoxybenzoate;2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone C15928;C05313;C05805
M599T501 0.356183799 0.000221129 0.002164502 0.008903483 0.026073824 1 1 1 1.391835482 Vv:V_S 0.307348029 5.37E-08 down 13397 M599T501 599.3026686 599.2989981 599.3044438 500.9745 499.362 503.387 16 16 1633 1232.788818 1071.670619 2218.996967 2177.349772 1087.503564 1083.663987 4200.523125 2996.4276 3164.061 3990.5805 3925.824162 2052.0918 1868.923586 4636.843579 2131.858182 3479.246632 2001.788526 2525.021472 1202.7024 2987.088545 1813.666451 2456.173333 223.6300998 395.1173706 805.7832275 641.9127604 [M+3Na-2H]+ 532.346 58 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M601T174 3.714624351 0.004749955 0.002164502 0.043493161 0.026073824 1 1 1 2.255166866 Vv:V_S 0.319421319 0.285052794 up 13431 M601T174 601.2952913 601.2884456 601.2991338 173.9795 155.211 177.952 16 13 4101 19329.12 23785.25514 15442.53867 15607.65263 10292.62783 14802.83568 10148.60077 11901.48931 11229.66756 11843.01854 3315.5845 6872.6275 9796.168615 11918.81045 4807.047696 3975.210526 7092.034927 1559.68 999.0517106 9371.1902 14951.83833 18241.5135 10241.50944 13086.14768 11298.43581 12653.98336 9 3 14 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Oscillatoxin C16771
M601T36 0.29418554 0.003304679 0.004329004 0.035022816 0.037313859 0.972222222 0.833333333 1 1.943411646 Vv:V_S 0.111174001 0.089945331 down 13432 M601T36 601.4700822 601.4644258 601.474535 36.095 34.192 39.64 26 26 6548 1083.1422 4163.587273 1260.560667 2092.338818 2248.96 3473.28 3246.495 3403.237333 3717.021429 3704.31 3306.874 3430.896667 3214.921111 4196.972833 9431.312 15620.15 5020.534286 5509.5775 8304.672769 3852.6116 5751.504143 8223.838235 11543.74556 10190.103 7832.454286 7399.928889 [1271][M+1]+ 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M602T338 2.87523145 2.65E-06 0.002164502 0.00183902 0.026073824 1 1 1 1.988166615 Vv:V_S 0.20393344 0.194726581 up 13435 M602T338 601.8979248 601.8950508 601.9045411 337.6515 334.03 339.26 16 16 1734 6261.299056 4797.947824 6843.355556 3856.19578 6158.787692 5599.975909 3918.538667 4156.005859 3114.935526 3108.757143 2344.709412 4189 2576.276667 2946.583231 1650.260625 1488.489231 1510.241461 2297.039333 1261.06615 2071.122143 3397.885637 2471.510111 1953.009033 2305.191032 2721.521615 3030.835938 [M+CH3CN+Na]+ 537.879 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M603T254 4.414138434 0.0001322 0.002164502 0.007064885 0.026073824 1 1 1 2.320218494 Vv:V_S 0.205755948 0.202869916 up 13456 M603T254 603.2606001 603.2538747 603.2637285 254.3745 251.001 261.544 22 22 5715 16686.15958 20613.555 24496.85333 25000.29 22658.79048 27531.585 17843.4795 13840.48842 21255.46765 17765.16571 12606.05211 21754.62014 14154.40921 19113.27842 2841.290471 4397.680833 8810.9875 5987.737819 4344.986025 3052.9625 28941.54667 39629.45639 4086.9666 18518.0563 17589.77902 17582.18919 [1274][M+2]+ 52 1 32 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Musaroside;Vernadigin;epsilon-Rhodomycin C08875;C08884;C18640
M603T508 3.68056814 0.000733382 0.002164502 0.015893588 0.026073824 1 1 1 1.562011302 Vv:V_S 0.371734915 0.207606597 up 13460 M603T508 603.3044838 603.3019173 603.3070331 508.03 501.884 521.76 19 19 2734 13432.91891 13965.99867 19965.36667 7901.6706 5638.197333 6376.736947 7624.253091 3339.061279 5345.262769 4639.384 4930.541053 4367.189156 4705.990744 9483.826353 3016.009094 4040.224941 3114.686363 1618.14 1629.175294 4410.100526 1205.344444 920.8822372 1751.400316 779.2711146 2368.933 1791.423077 [1275][M+1]+ 180 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Hordatine C08308
M605T315 2.802310655 0.001219217 0.002164502 0.020654664 0.026073824 1 1 1 1.182436919 Vv:V_S 0.440372908 3.97E-08 up 13473 M605T315 605.1223516 605.1158518 605.12668 315.467 295.403 320.935 28 23 27402 71177.77545 61768.2 27751.568 80606.63844 78947.475 50789.78821 57993.62021 58715.5314 40803.48383 27096.83114 18983.596 26247.48047 36913.43314 16787.81604 41797.683 40029.54019 50202.6235 50254.45862 33956.47764 46602.31688 20043.68607 2015.739727 8426.216377 16620.82734 6439.92624 8101.30487 [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
M605T452 3.147326937 4.27E-05 0.002164502 0.00450891 0.026073824 1 1 1 1.820072314 Vv:V_S 0.502582542 0.062706001 up 13471 M605T452 605.0079987 605.0050196 605.0118989 452.4275 441.867 454.497 18 18 1409 4907.870688 2278.76875 4126.658235 1914.770508 2661.474588 3560.0264 5123.795625 4601.677576 2390.314468 1895.91038 1342.983282 3185.078742 5032.170194 1371.869826 3001.83125 3678.404615 2925.734 2187.956294 1825.413333 3616.133333 2291.579431 954.6666667 1951.583203 3394.416667 2599.502027 1785.721429 [M+K]+ 566.047 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M606T315_2 3.409585566 7.63E-05 0.002164502 0.005456922 0.026073824 1 1 1 1.643077425 Vv:V_S 0.410806419 8.35E-09 up 13488 M606T315_2 606.1258484 606.1225792 606.1311914 315.334 305.145 320.935 21 20 5468 27183.87121 14216.15 12183.48423 24908.80667 24716.09375 20668.18431 21647.87774 23547.8934 17682.01772 12187.21171 7716.303 7303.185455 17765.28966 10028.30533 14804.43564 11691.5104 15749.647 14874.37571 9150.390737 16078.4 15297.0878 5062.114286 5662.295721 12463.06263 6239.878705 6325.720588 [1280][M+1]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Pelargonidin C16288
M606T451 0.226582439 0.000888285 0.002164502 0.017319338 0.026073824 1 1 1 1.936007565 Vv:V_S 0.475969082 1.05E-08 down 13487 M606T451 606.0911778 606.0874224 606.095378 451.154 440.118 452.978 17 17 5126 485.6416 2281.394531 4245.845789 1438.165622 1743.376684 772.4090243 7008.825333 9277.785294 8273.8095 9022.671538 11001.71882 7112.633333 1737.978 15837.72667 1426.532979 1465.569993 5158.106667 926.2467041 882.8161954 2099.667952 10873.38214 20275.052 2887.902857 7686.84475 9385.366667 9987.430273 [M+K]+ 567.129 29 2 29 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M607T316 2.814071852 0.000692202 0.002164502 0.015385047 0.026073824 1 1 1 1.71232954 Vv:V_S 0.421331045 3.76E-07 up 13500 M607T316 607.1322576 607.1242219 607.1365397 315.6305 307.26 320.935 18 18 4443 21842.82254 10593.85412 13998.33708 13049.22361 19009.02167 22064.35464 23540.09942 21084.50786 22491.42359 7592.625 4729.164 18649.76297 19372.63137 13397.74784 26739.78459 10484.585 16038.426 15592.2 7846.952 26322.2627 20819.82249 11692.51781 4324.114444 15402.7619 8025.2725 8413.077273 [1280][M+2]+ 36 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 SN38 C11376
M607T427 6.984269092 2.14E-05 0.002164502 0.003677091 0.026073824 1 1 1 2.517653636 Vv:V_S 0.178993777 0.16648078 up 13511 M607T427 607.3162214 607.3114781 607.3207826 427.1735 423.835 428.477 18 18 15305 59307.958 28149.51882 35095.78753 30604.668 32497.5425 32101.61111 20285.912 15593.98533 11359.03147 13139.41815 13408.64596 14824.89412 11845.82083 13598.21333 3679.628625 7074.680804 7290.663319 2621.815186 2001.277358 5610.147812 3859.153053 4316.176291 3641.57444 1704.816667 5453.75778 3697.097168 [M+K]+ 568.351 108 4 143 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M608T478 3.347503941 0.000236543 0.002164502 0.00909631 0.026073824 1 1 1 1.241529254 Vv:V_S 0.517662836 7.49E-09 up 13518 M608T478 607.9546648 607.9523481 607.9593636 477.5715 473.575 489.395 18 17 6295 2863.170479 1021.747556 890.7657251 1841.085388 2044.291201 1984.985373 9237.302735 13943.98827 20298.98342 21714.35933 17400.77053 29601.37822 31569.72 3875.898353 2058.547305 700.5972853 713.4421304 1133.691902 548.6554615 946.0452 44173.02368 49338.07627 12978.08873 11290.34367 9895.499091 19636.82609 [1284][M+2]2+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M609T313_1 4.073788826 0.00515833 0.025974026 0.045023375 0.107338005 0.888888889 0.666666667 1 1.921929618 Vv:V_S 1.068738027 0.014637132 up 13526 M609T313_1 608.6167531 608.6139264 608.6195315 312.929 311.146 315.926 19 19 42907 66821.4848 30349.17567 21124.33333 19773.60343 60513.23571 39846.2175 78250.10385 62480.25069 21551.93956 9000.96575 5028.18 19260.308 11081.777 2244.295197 13125.40858 7154.3056 15390.4635 6161.111 71925.04 25903.00556 1523.528534 695.8218723 413.347385 2903.616072 201.5830505 1442.47229 [M+K]+ 569.652 [M+Na]+ 585.633 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M609T32 0.163445934 0.004794329 0.015151515 0.043693494 0.078198579 0.916666667 0.666666667 1 1.998907534 Vv:V_S 0.238355116 0.083464795 down 13542 M609T32 609.4745682 609.472361 609.4796752 32.385 31.025 35.229 25 25 62078 989.9994534 9516.729067 978.0032727 3640.439875 2129.576182 4428.280667 5976.35 5223.934286 4264.785917 5497.684286 4736.235 3269.251429 3238.195714 3127.097143 30738.12892 11785.76222 11484.33125 19418.3675 22884.9225 2858.257333 11501.17238 46903.653 123069.4878 52630.655 69333.04607 50209.13333 [1288][M+1]+ 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M609T420 3.434002108 0.00081509 0.002164502 0.016604872 0.026073824 1 1 1 1.888149417 Vv:V_S 0.052683602 0.042207605 up 13532 M609T420 609.1883696 609.1856549 609.1995857 420.392 415.567 426.164 27 26 17550 104390.2971 35043.97613 46164.25667 28320.084 28744.688 59672.439 56511.20781 49004.81669 50261.29667 48219.8177 46563.27962 49142.52036 47464.55167 50291.00497 13722.94256 13031.53689 14642.18449 17852.77267 6063.564 15961.13348 78273.91 95595.66667 84343.296 82714.29378 45891.14842 69636.70507 [1290][M]+ [M+K]+ 570.226 5 13 41 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M609T481 0.273265015 0.004110672 0.008658009 0.039974505 0.055991313 0.944444444 0.75 1 1.673929978 Vv:V_S 0.273818423 0.213604773 down 13531 M609T481 609.1613032 609.1592844 609.1634908 481.237 471.637 484.165 17 15 6095 3865.217285 3413.529749 4480.15499 1929.329995 2428.956895 1586.85 23326.11421 22940.99816 13270.17313 20858.82986 17144.03893 10411.474 16899.8715 12005.29537 10383.44778 7969.252625 5066.322057 7836.98829 2431.229856 20802.12807 22705.1975 31862.42252 6519.84025 18260.80425 7376.85 12130.45 162 3 54 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 3 Amarogentin;Phyllanthostatin;Decuroside C09767;C10870;C09257
M611T306 3.539870021 0.003515275 0.008658009 0.036365226 0.055991313 0.944444444 0.763194444 1 1.433829054 Vv:V_S 0.155153836 1.86E-08 up 13562 M611T306 611.2144262 611.2106228 611.2164439 305.963 295.358 320.935 29 23 98498 333918.342 369660.0388 530412.0914 103793.6155 267209.1302 130114.5067 328182.9727 295316.7576 257143.6299 315970.517 309734.6803 195915.4561 258391.098 236301.6972 75411.32655 51449.34741 110281.8817 25503.445 38278.592 117261.6371 20441.55619 16619.015 17558.00977 21188.92329 22453.57637 16169.72872 [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_1 3.533810673 0.000919689 0.002164502 0.017581755 0.026073824 1 1 1 1.634412833 Vv:V_S 0.580366049 0.056655641 up 13551 M611T313_1 610.6180174 610.6122521 610.6234596 312.792 311.765 318.211 15 15 4211 8814.222222 5119.4034 6231.546805 9480.000897 11516.02853 7133.3955 11385.25214 8519.823529 5883.716632 2912.441345 2482.024111 5115.397 7647.830056 1470.904195 5085.779381 3366.841471 3772.754 3049.916303 12247.72978 7543.860789 3346.980933 1428.210097 127.7318848 2026.854126 780.2259481 2434.06337 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M612T313_1 4.898055569 0.000758257 0.002164502 0.016172609 0.026073824 1 1 1 2.014427413 Vv:V_S 0.492995517 0.139736794 up 13571 M612T313_1 611.6130407 611.6087373 611.6212438 312.911 310.414 314.333 13 13 4886 15688.80064 6177.518846 5716.674302 6167.694957 11349.51733 10913.21021 3861.212538 4985.5 3019.583143 3152.90356 1420.680706 3942.251552 7238.012421 1887.014374 5783.963429 2700.999 3106.296143 4464.256235 15841.2 6583.486441 3616.44704 1804.935822 440.2008057 1450.582315 399.6907654 1493.329728 [M+Na]+ 588.629 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M613T256_1 4.046844238 0.001045355 0.002164502 0.018970778 0.026073824 1 1 1 1.786441546 Vv:V_S 0.070860136 0.044603668 up 13595 M613T256_1 613.2085992 613.2064349 613.2194776 255.93 253.725 260.391 14 14 32940 23157.67427 54338.66217 75289.71753 39503.40967 24583.18267 19939.64686 27536.56842 26509.81974 28964.9256 32475.0794 29880.55905 28738.56895 29054.68235 27743.57667 5794.690198 8900.590983 10668.00309 8009.04638 5925.671997 13218.93931 33618.38304 34527.53125 161837.5 17016.4115 208205.3216 98690.44589 [1301][M]+ [M+K]+ 574.257 52 6 89 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 8-Ethyl-12-methylbacteriochlorophyllide C21431
M613T256_2 8.819307346 1.05E-05 0.002164502 0.003093726 0.026073824 1 1 1 2.600239808 Vv:V_S 0.218930331 1.14E-08 up 13598 M613T256_2 613.2453173 613.2413033 613.2477086 256.3145 254.264 257.789 20 20 32940 33917.53971 57302.10095 89381.72118 39317.91789 28838.47722 26112.95116 22700.8236 16516.27515 15832.54667 17298.81 14040.14052 12310.55576 18394.74726 10592.6289 3663.188 6759.761167 8700.53 9053.7425 7414.0587 7766.274286 31327.19372 49997.67837 132346.9943 32822.7091 179136.2665 93485.46346 [M+Na]+ 590.252 [M+H]+ 612.234 63 7 89 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Novobiocin C05080
M614T256_2 3.062223063 0.001469863 0.002164502 0.022980298 0.026073824 1 1 1 1.675792563 Vv:V_S 0.160928388 0.148373312 up 13613 M614T256_2 614.2489089 614.2425501 614.2532729 255.871 253.604 258.385 17 17 10512 11520.5355 18668.71189 26268.24421 12730.875 11498.5 9672.784048 7573.820571 5473.352583 6434.703462 7709.128259 5085.456 7119.77 8210.0955 6894.322812 6593.868869 5056.024916 6656.823618 1864.838182 5483.180806 3513.99685 13601.50113 17506.97436 42193.58155 15802.57715 50969.84963 31770.17138 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cannabisin C17906
M614T31_1 0.47691209 0.001417618 0.002164502 0.022583921 0.026073824 1 1 1 1.606217064 Vv:V_S 0.177085476 2.02E-07 down 13604 M614T31_1 613.5254672 613.5199207 613.5289374 31.409 29.834 33.759 25 25 3735 2269.7268 2541.044444 1932.968779 2738.018732 1268.253 2416.107273 2951.553 4497.538929 3456.3956 2755.775556 3262.916667 3845.0932 3673.777571 4324.59125 3478.387027 4139.352667 3822.024 4257.222857 2168.727273 3661.853333 4618.632667 4524.533333 4354.552889 2093.5075 3295.201 4422.912 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M614T31_2 0.417126752 0.005768883 0.008658009 0.048170993 0.055991313 0.944444444 0.75 1 1.334796949 Vv:V_S 0.173974126 1.69E-08 down 13616 M614T31_2 614.4385649 614.4326562 614.4419005 31.331 30.051 35.229 24 24 12750 2854.269583 8041.097722 3406.533941 4423.920227 3165.298333 4571.237647 5187.584 3599.510429 4120.890667 5337.148636 6168.96375 5281.444 5910.02 5087.780833 15595.01 7776.589565 6886.539 8794.94625 8656.366944 3644.551 9326.822308 20329.76 30857.53 18248.90821 28286.82 23177.79316 [1302][M]+ [M+K]+ 575.476 2 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M614T339 2.764509837 0.002085951 0.002164502 0.027136195 0.026073824 1 1 1 1.58255266 Vv:V_S 0.40287989 0.198894185 up 13607 M614T339 613.8624591 613.8580059 613.86931 339.3175 336.532 343.292 16 16 1240 1338.938333 529.9678571 1110.393333 2011.116818 1286.897143 1746.173684 1645.19375 2312.642391 2009.380102 1639.121083 1125.908 3846.336 2838.589875 1693.2 715.83 903.6472233 959.2449231 247.4676361 537.6609933 490.2780457 3573.36 2762.234499 997.5422689 3909.329878 1942.4725 1117.097917 136 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M614T498 3.046974086 0.000629586 0.004329004 0.014774526 0.037313859 0.972222222 0.833333333 1 1.213233186 Vv:V_S 0.233445756 0.06689526 up 13614 M614T498 614.3125698 614.3106362 614.3179404 497.646 496.36 501.592 19 19 2967 16682.09276 16578.3349 24628.06759 17590.52459 7449.936 22420.17458 7218.427048 8766.489065 7750.56012 10539.91304 9324.871111 5986.600571 5479.304714 9922.99531 2785.940318 3041.992396 3634.840439 5214.177692 2278.311 4370.020741 1968.844849 685.9118418 464.207077 519.5046634 518.5792518 922.3142682 144 4 24 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M615T264 5.678384077 3.79E-05 0.002164502 0.004364249 0.026073824 1 1 1 2.264894872 Vv:V_S 0.261704306 0.136053128 up 13632 M615T264 615.2606347 615.2550477 615.2632607 263.845 247.564 265.225 23 21 21779 57066.78441 69399.05884 115078.6645 60103.03213 60692.83435 31804.41072 19067.85667 12610.80229 19374.468 14837.92219 12767.5075 15894.80475 16288.8445 7127.378183 8446.134182 11020.37 20391.02438 11908.16625 12115.0422 15536.3285 7919.302073 33028.5 5526.801946 10396.12109 4405.809236 10135.14533 [1306][M]+ [M+Na]+ 592.271 19 3 88 FALSE FALSE 0 0 1 0 - - - - - - 1 pheophorbide a CPD-7061 1 Pheophorbide C18021
M615T41_2 0.404965213 0.001718727 0.002164502 0.02475001 0.026073824 1 1 1 1.035853873 Vv:V_S 0.479538446 2.01E-08 down 13627 M615T41_2 615.1822065 615.1796117 615.1841089 40.653 39.372 44.106 14 14 27241 2013.408732 1220.187454 2241.715457 1431.258858 2230.120334 2042.587933 3511.740913 10571.02919 11044.95714 11013.72188 12748.23875 11512.47604 6546.707143 21012.20852 3065.436961 1476.379071 3517.514536 1955.773402 863.7417093 3254.98687 7314.879 21437.91106 19706.56667 64345.45333 39321.93169 38197.54894 [M+Na]+ 592.191 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M616T149 0.286763512 0.000239956 0.002164502 0.009129995 0.026073824 1 1 1 2.044726316 Vv:V_S 0.212288179 6.06E-09 down 13637 M616T149 615.5406698 615.5378068 615.5448546 149.255 132.631 174.671 27 25 4784 2742.704067 2745.133 1358.284824 4769.543143 2805.372778 3309.032143 6822.946 8841.244133 10643.61271 10583.418 10333.29231 9795.880769 9445.223333 5468.7906 11812.936 10203.522 9116.259556 6244.300583 11848.19053 6495.284 13429.39125 17142.58231 12580.16272 10586.61882 7261.41 7003.79168 [1307][M]+ 102 2 74 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M616T264 4.175332286 0.001590256 0.008658009 0.023847755 0.055991313 0.944444444 0.75 1 1.978118019 Vv:V_S 0.268567037 0.143100081 up 13645 M616T264 616.2643097 616.2601743 616.267651 264.039 251.705 265.853 20 20 11236 21982.545 23339.8305 43658.865 19730.2365 21250.91747 7669.856571 4486.94225 5627.3805 4121.1 4239.279692 6837.133733 7285.924722 6121.825104 3372.302308 2431.426 3083.6175 8821.759375 5208.57 5808.774 7159.3055 3058.410754 8219.814227 3440.197087 4028.555708 1802.777148 3476.547689 [1306][M+1]+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M616T481 2.940830771 0.002643311 0.004329004 0.031086261 0.037313859 0.972222222 0.833333333 1 1.825268611 Vv:V_S 0.229613224 1.43E-08 up 13642 M616T481 616.1752798 616.1720016 616.1777137 480.574 474.436 482.835 26 26 4453 8671.423234 10471.83158 11913.67241 3555.132625 4550.8598 12237.16941 15138.58708 10211.33379 10829.04615 11415.01515 9385.549846 9078.2035 11289.5769 6055.434 3352.337895 4248.706 5315.086842 3098.240526 2061.8 5056.743125 6572.871818 8687.43435 5633.667765 8331.533925 9805.4117 7251.321579 [1304][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M617T151 0.261397537 0.000425018 0.002164502 0.011954394 0.026073824 1 1 1 2.244053067 Vv:V_S 0.351478754 2.89E-08 down 13649 M617T151 616.5443873 616.5412498 616.5483792 150.598 143.772 174.671 21 21 2050 1592.320798 864.5110833 729.6689331 1833.3432 493.352 1240.302376 876.9627 4079.572 4689.3 4568.570769 4555.39725 4044.341222 4887.87 2903.553 5824.007077 4090.0946 4273.706667 2715.132727 5108.784917 3353.277273 5303.313333 6195.8982 2911.4125 3737.768778 2899.328442 2230.324714 [1307][M+1]+ 102 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M617T248_2 2.313694142 0.002109572 0.002164502 0.027217759 0.026073824 1 1 1 1.254529465 Vv:V_S 0.390854813 0.144953132 up 13662 M617T248_2 617.2761027 617.2720347 617.2829594 248.127 236.875 254.12 13 13 11278 9441.832463 8010.45625 9062.165474 6058.585353 6352.214815 7699.559897 34999.241 30902.487 22060.08879 20797.02968 8787.621818 11720.4 21676.5232 19904.86993 4352.70843 4678.871803 7666.729976 5401.547158 3880.778031 7811.872483 25738.48154 11210.375 44899.90621 39525.98128 69141.25644 1073.705727 94 1 106 TRUE TRUE 0 0 1 0 - - - - - - 0 - - 1 Oscillatoxin C16771
M617T37 0.386830741 0.003743657 0.008658009 0.037910574 0.055991313 0.944444444 0.777777778 1 1.26746239 Vv:V_S 0.486170929 0.267981001 down 13666 M617T37 617.4172295 617.4127649 617.4219709 37.1245 35.172 41.79 16 16 3417 1692.255805 2068.491 3813.588394 3371.716171 1918.125 4367.388595 3926.598923 3558.403775 2437.453281 1181.089412 2375.982 762.9336 1677.319182 1644.907 12332.34444 5490.752286 3873.396154 4859.411765 6605.657143 3076.84 2736.734278 4448.377018 7552.375706 17174.24017 6838.90669 4012.023261 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M617T455 0.388296082 0.001435487 0.002164502 0.02275981 0.026073824 1 1 1 1.616727423 Vv:V_S 0.193757805 0.155629219 down 13663 M617T455 617.3233574 617.317808 617.3275742 454.9625 444.239 465.177 24 20 1990 2049.41536 4293.23 3125.891878 6032.88 2687.872125 2875.466859 10563.54393 5866.251636 8031.678316 7172.236455 7848.455333 7799.34113 6730.770903 5621.793889 8440.088571 7776.823684 9063.528 7095.592222 5531.7325 9645.241667 6434.477252 1051.281 3295.015448 3991.966313 5285.082857 1613.4025 29 2 17 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Prednisolone C13554
M619T204 2.424571003 0.000388981 0.002164502 0.01148017 0.026073824 1 1 1 1.426475421 Vv:V_S 0.169077894 0.12845231 up 13682 M619T204 619.1775438 619.1700706 619.1805222 203.939 193.868 210.61 20 19 8202 12459.9195 8522.356259 17359.30828 9995.443058 9309.132639 14221.47042 12874.91344 13117.82734 11551.66667 13236.15995 16984.38977 15619.60296 13543.33971 17793.54167 7905.834297 4141.706057 4759.1048 6518.850708 2633.129994 4030.175 41963.2172 13626.26192 75847.42082 30191.64324 23321.43755 38347.78839 [1313][M]+ [M+K]+ 580.214 40 2 101 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 (+)-Syringaresinol C10890
M622T196 3.235781547 0.001213386 0.002164502 0.020615283 0.026073824 1 1 1 1.797175841 Vv:V_S 0.213676439 0.206846022 up 13714 M622T196 622.1958728 622.1917059 622.198463 196.186 190.864 204.709 22 21 5429 21516.20385 7888.774279 25583.481 13816.07048 12535.41495 8621.939455 9576.32 17739.9292 16078.16555 19709.80837 16384.895 17017.51491 14018.88267 19691.70333 6522.692647 3262.689947 4325.97932 6913.072456 1553.26225 4993.837304 7788.329025 13319.26244 48834.92338 32532.49036 16184.17967 25625.28594 [1318][M+1]+ 190 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M623T186 5.923841726 0.00191975 0.002164502 0.026184767 0.026073824 1 1 1 1.554079251 Vv:V_S 0.36334045 0.236646797 up 13730 M623T186 623.2294108 623.22641 623.2313064 186.3815 171.231 192.819 28 21 60972 29552.92964 12254.1375 102888.3841 22910.98481 20895.65333 13639.065 232018.2306 109221.3664 251074.2146 260520.9687 239691.2148 185813.2382 183220.84 69552.80526 7843.267911 1886.065059 5390.948764 3319.581034 1373.480651 7112.179609 201004.05 144128.32 613247.8671 162214.8267 171806.1553 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
M623T381 3.951500016 0.004165555 0.002164502 0.040275027 0.026073824 1 1 1 1.845217607 Vv:V_S 0.232499822 3.13E-08 up 13726 M623T381 623.1562981 623.1525518 623.1636782 380.769 360.851 388.348 25 20 7177 34982.66222 9682.60735 12265.7825 6501.938471 12286.4448 15650.65909 13110.28045 14299.28928 13405.32789 18120.73026 21709.06 14852.34444 22691.51688 14773.87059 3810.493826 4489.62345 3157.594964 2299.242 1883.319606 4460.694002 25856.913 21234.97133 8165.2065 18436.93647 5604.206471 13729.63406 23 3 11 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M623T474 2.099751651 0.000640085 0.004329004 0.014872492 0.037313859 0.972222222 0.833333333 1 1.138872657 Vv:V_S 0.270486791 0.226671533 up 13729 M623T474 623.219838 623.2152342 623.2221665 474.0725 470.905 475.98 14 14 3977 10196.83 7814.927969 14197.60417 10607.24 10269.55429 17038.90424 4423.572 4583.20344 1696.4136 3343.339767 3540.320011 2786.472641 2796.310744 3041.15619 4785.434947 4355.514105 4693.925 7748.2345 3829.7515 4060.491944 3311.381439 4801.834045 4046.520514 9780.753677 4594.265462 6152.905142 [1321][M+1]+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M624T186 4.623429962 0.003999513 0.002164502 0.039250651 0.026073824 1 1 1 1.376280522 Vv:V_S 0.403977632 1.91E-08 up 13736 M624T186 624.232755 624.2306598 624.2349141 186.405 171.665 192.098 23 18 22082 12546.77569 5112.632507 39579.29652 8763.201724 6224.832 6407.726427 57062.61695 39371.255 62900.10378 95631.16833 99456.34628 59289.74926 61995.73392 25557.90013 2915.266742 1212.697084 2620.859281 1793.801623 566.0620469 3137.208496 66490.76953 46323.85882 145037.1685 199931.9806 53389.89783 89873.00408 [1324][M+1]+ 129 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 6-methoxypodophyllotoxin 7-glucoside CPD-16747 0 - -
M624T475 3.010189383 0.001307497 0.004329004 0.021439668 0.037313859 0.972222222 0.888888889 1 1.118208032 Vv:V_S 0.446459123 2.61E-08 up 13732 M624T475 624.0259407 624.0217501 624.0278245 475.421 455.115 489.428 21 16 3942 1102.844238 1053.866076 369.7076125 929.0614173 1066.200785 948.0959633 16817.4864 10396.73747 8934.181444 15037.75179 13726.47319 17591.37054 27167.65632 6147.00392 1335.674045 344.2208423 435.576532 832.4405882 295.6983448 513.2924 25241.1735 19052.355 12700.46248 25326.64352 10578.46857 13929.9109 [1322][M+1]+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M625T255 0.05544975 0.002202229 0.004329004 0.027859274 0.037313859 0.972222222 0.874305556 1 2.989946664 Vv:V_S 0.246330342 0.244649781 down 13743 M625T255 625.174618 625.1712375 625.1772441 255.361 243.481 258.433 24 22 52210 11478.26176 9077.829429 16921.13718 7635.803792 5285.112 11945.20556 65136.37663 102474.63 105554.9338 79328.85242 76753.0365 44413.79538 89744.56517 79497.03708 225584.045 135882.0366 128123.3654 165966.5904 9964.480531 399852.3854 52299.90071 41131.75471 17105.60087 61750.63163 11694.15758 36433.49011 [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
M626T255 0.101366252 0.001016339 0.004329004 0.018678826 0.037313859 0.972222222 0.833333333 1 2.695052355 Vv:V_S 0.308256168 0.292659547 down 13757 M626T255 626.1783988 626.174233 626.1807272 255.361 244.439 258.16 20 18 16489 8080.448396 3822.171238 9673.069133 3862.488348 3941.216538 5815.818844 42695.26848 20856.32 36834.99106 28959.68792 40799.95785 15313.4385 33020.61052 26423.07743 73057.29022 43845.77416 42994.61037 57963.2037 6064.285267 86795.74688 19494.28759 18030.1639 6417.878659 15798.71929 6001.03639 6703.126111 [1328][M+1]+ 52 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 peonidin 3,5-diglucoside CPD-10502 0 - -
M628T35 0.241337805 0.004428316 0.008658009 0.041851856 0.055991313 0.944444444 0.777777778 1 1.970243059 Vv:V_S 0.238997696 0.200116815 down 13781 M628T35 628.4960655 628.4907387 628.4993957 35.2435 33.454 38.179 22 22 7177 622.6370573 4413.824692 598.9286092 1494.61875 1157.738571 1406.08 3068.998667 2528.083333 1713.428355 1853.417143 2865.657143 2647.565667 1857.7 1618.056 10388.50909 8832.567167 3765.528 5046.541667 4926.980625 1742.825256 3758.116333 8152.155 17848.35 10140.155 9862.114615 8614.499455 [1326][M+4]+ 34 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M629T256 2.597459626 0.000227099 0.002164502 0.008987624 0.026073824 1 1 1 1.413241866 Vv:V_S 0.338744911 0.117397524 up 13789 M629T256 629.2199492 629.2161492 629.2229817 255.677 249.244 257.789 19 19 34634 15398.89445 15380.1314 41514.50316 21648.51616 18723.8537 14767.6158 8319.6135 12476.22538 10685.09937 19456.66598 17620.722 12631.52196 12790.69916 21918.64182 6473.35168 5450.866537 4177.298 5656.619868 4994.119833 3649.756 16460.08102 33106.19933 13776.54271 27440.77615 196072.3688 92694.76377 [M+Na]+ 606.239 52 1 62 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Cancentrine C09370
M629T315_2 3.090264334 0.00043531 0.002164502 0.01215442 0.026073824 1 1 1 1.805724389 Vv:V_S 0.042882554 5.57E-09 up 13792 M629T315_2 629.2401117 629.2364063 629.2430228 315.3835 313.272 318.554 26 26 38060 62204.8136 74721.129 97973.352 32768.4 45176.13778 72060.71937 73939.96247 73172.099 67098.65618 64994.498 63701.28765 69887.06421 71212.46937 64865.115 19165.18662 18269.91565 32332.6498 19261.501 12338.1125 25973.736 85689.34889 103040.8779 99914.75 58896.85533 160001.4013 133223.5565 [1339][M]+ [M+Na]+ 606.251 36 13 201 TRUE FALSE 0 0 1 0 - - - - - - 1 pheophorbide b CPD-7062 1 Gnidicin C09095
M630T315_2 2.988303809 0.000302047 0.002164502 0.009975187 0.026073824 1 1 1 1.855681081 Vv:V_S 0.076338775 0.074797867 up 13802 M630T315_2 630.2432912 630.2402818 630.2495936 315.3285 313.126 318.097 26 26 12600 23488.626 28307.9223 32468.10031 16408.7315 16031.46086 21097.777 23378.0025 27669.83482 23275.971 23053.10625 22480.63 26268.51733 22212.51979 22360.92046 6276.807111 3632.027821 11336.48841 6944.169231 4753.236471 10040.83325 20832.23827 36754.26385 31721.97089 24678.20565 49482.75845 41753.06 [1339][M+1]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M630T38 0.214897285 0.003019847 0.002164502 0.033150643 0.026073824 1 1 1 2.180416969 Vv:V_S 0.229770096 6.29E-08 down 13808 M630T38 630.4765641 630.4727579 630.4805011 37.68 35.708 41.79 25 25 12103 1076.906417 3348.48 1059.633333 1918.770833 3573.7415 1947.722727 4770.190667 2925.869333 2600.892667 3944.85 4508.016667 3700.125 4476.375 5138.961429 10776.28125 21049.9025 3884.866667 5198.378462 7775.89125 3148.649571 3218.946857 7005.482083 12204.022 6415.7394 6314.986364 7545.623211 [1343][M]+ [M+K]+ 591.506 [M+Na]+ 607.482 [M+H]+ 629.465 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M630T454 6.185642547 0.000550981 0.002164502 0.01363766 0.026073824 1 1 1 2.336832369 Vv:V_S 0.316802167 5.98E-09 up 13806 M630T454 630.3077093 630.3053663 630.3133772 454.266 452.048 467.073 14 13 6151 31423.19397 42035.61081 66056.48927 20792.14191 16156.5474 17432.30293 21003.084 14163.79586 12190.3594 11812.43046 11227.4623 9078.68125 9963.591545 7590.620098 5686.237228 5177.277452 971.9724 4691.767503 4982.593737 6154.936174 1058.9878 3512.817691 5061.271779 4995.887324 5214.833941 6316.019783 29 10 19 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M630T501 3.952126573 0.000178258 0.002164502 0.007820066 0.026073824 1 1 1 1.51275934 Vv:V_S 0.127531927 0.049441787 up 13804 M630T501 630.3079262 630.3052802 630.3097101 500.5265 498.083 503.677 24 24 16131 74220.799 51765.5502 85094.3681 41529.55647 26420.5464 35073.87164 39264.58169 33458.04682 34571.98117 36821.53478 31510.46857 27525.59333 26036.0496 33083.90824 7939.2115 12483.58605 9499.04592 8222.512941 10747.54323 14752.7964 4943.301 1784.182709 5056.418182 646.9569397 6579.261325 5041.008571 [1341][M]+ 58 15 64 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M631T501 4.22580975 4.28E-05 0.002164502 0.00450891 0.026073824 1 1 1 1.689413452 Vv:V_S 0.180673781 0.091785218 up 13822 M631T501 631.3101765 631.3072011 631.3121582 500.5785 499.409 503.804 20 20 5079 26533.62225 17351.446 29778.33311 17029.852 9918.577568 15100.12533 13783.20814 12980.357 11019.74536 13231.07743 10472.24084 9397.92 7554.189444 12031.5885 2637.429532 3234.691056 2694.5345 3780.258723 4434.784929 4733.21695 1653.602626 1003.232399 1530.880758 520.1001838 1972.62 1693.628861 [1341][M+1]+ 58 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 6'''-Deamino-6'''-oxoneomycin C17589
M632T264 3.837135471 0.00039039 0.002164502 0.01148017 0.026073824 1 1 1 2.077038405 Vv:V_S 0.189831299 0.186294988 up 13830 M632T264 632.2390978 632.2353417 632.2452543 264.029 254.75 276.382 14 14 4034 9844.256471 9202.6704 20758.8277 6013.6425 9722.239667 6693.091429 4797.280714 3469.722667 4520.512 5016.317692 2966.235091 5462.674846 4896.67849 4180.640991 2864.35483 2887.776072 2342.651429 3026.396966 2181.854778 2247.433636 3824.337048 5105.915527 7754.408883 4261.3415 14805.00842 4551.696081 [1345][M+1]+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M632T31 0.343537693 0.000193856 0.002164502 0.008262726 0.026073824 1 1 1 2.005934945 Vv:V_S 0.150771541 0.010645413 down 13826 M632T31 631.5362253 631.5323878 631.5385619 31.227 29.441 66.596 35 26 67661 60107.63733 48142.9498 34992.22832 52284.33 29868.05133 74593.96313 96809.46696 107196.4389 120568.8705 125422.7889 132201.7684 140297.3 136350.0927 145424.2875 103648.8114 121626.6946 171281.5518 129988.0242 102308.29 161816.6232 125720.374 173473.3376 95204.17279 121942.557 63227.47421 99508.40842 [1346][M]+ 1 16 208 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M632T480 2.739491472 0.003384299 0.008658009 0.03565341 0.055991313 0.944444444 0.777777778 1 1.604668323 Vv:V_S 0.214301774 0.017087985 up 13828 M632T480 632.1490926 632.1456683 632.1549122 480.215 473.766 482.757 20 20 2377 4315.345107 3341.326667 4460.607188 1610.099778 2238.564804 4860.654545 9102.26625 6259.90725 5224.4829 7092.936462 6659.786667 5810.206909 5619.406765 4235.623267 1378.407692 1019.19173 1685.861667 552.1316528 486.5167448 2081.307249 4015.153333 5761.971652 3529.47675 6355.264615 3834.35 4846.4 [1344][M+1]+ 120 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M632T501 3.327392981 0.000689851 0.004329004 0.015385047 0.037313859 0.972222222 0.833333333 1 1.447456075 Vv:V_S 0.232810393 0.128293895 up 13831 M632T501 632.3125579 632.3083577 632.3145522 500.671 499.443 503.836 15 15 1654 5990.188 4837.602 9564.198913 4325.80722 2517.163636 4867.578571 4274.056731 3481.635789 3370.996059 3525.494118 4204.325053 1906.830882 2976.30035 4303.633333 985.3006463 1382.815555 1533.553643 1112.820475 549.3985714 2293.197664 1095.656105 438.902604 377.6333386 178.2788544 734.8733986 590.0356081 [1341][M+2]+ 58 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Mesaconitine;BRACO-19 C08698;C20202
M633T31 0.335714771 7.60E-05 0.002164502 0.005456922 0.026073824 1 1 1 2.017708185 Vv:V_S 0.131698532 0.044074028 down 13832 M633T31 632.539307 632.5372834 632.5419812 31.192 29.834 45.353 30 26 29255 22445.33867 17279.64571 16173.83917 22251.21267 11913.37514 29418.28313 40019.75161 47536.385 51008.55835 47410.77111 55110.37333 56625.5375 55822.26333 56527.14765 42289.35937 49105.39818 71567.98957 48074.64941 44161.81 69248.804 50543.46667 70887.69882 34163.45667 43023.73154 24054.33643 40165.145 [1346][M+1]+ 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M634T31 0.354532772 4.23E-05 0.002164502 0.00450891 0.026073824 1 1 1 1.830965323 Vv:V_S 0.175095924 0.0562499 down 13850 M634T31 633.5425428 633.5376602 633.5450005 31.218 29.441 56.544 29 26 7669 5907.11 3826.721133 3965.918083 5107.727778 3682.0665 6589.591923 11957.19438 11121.34693 13075.66164 12637.01508 12223.8252 12243.67583 15387.18736 17376.58118 9870.151125 11076.589 17415.52976 15256.44944 11500.02138 17994.83125 11477.47909 18569.11667 6809.106333 11256.98636 5001.703636 8614.988571 [1346][M+2]+ 1 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M634T312 2.603560221 9.62E-06 0.002164502 0.002975623 0.026073824 1 1 1 1.815104477 Vv:V_S 0.559752676 6.10E-08 up 13858 M634T312 634.2266788 634.2245083 634.2287783 312.455 310.812 314.333 21 21 23477 33432.15554 25655.13389 24223.177 18478.85 35204.50117 34679.05991 63237.173 55128.67317 31121.56074 20550.97185 16616.67579 31598.415 30034.81833 8708.194963 19548.87955 16040.26313 21258.25188 16410.87054 18306.28189 20936.5 14925.84798 12820.79816 12717.16447 12425.3865 14671.9649 13519.12566 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M637T163 9.306165072 9.32E-05 0.002164502 0.005795576 0.026073824 1 1 1 2.42162309 Vv:V_S 0.183164436 0.140249404 up 13884 M637T163 637.1874795 637.1835957 637.1889589 162.526 142.748 169.405 18 16 17087 13776.90184 7105.007 15528.24 34199.89223 9677.365 10239.72422 18583.2296 24824.05532 21907.89427 17308.20563 25500.04841 16320.2375 20066.80219 25412.76 1260.370191 896.7684428 2322.889909 1986.333505 328.6570087 1902.966545 38371.80862 33169.60146 288307.3691 50716.41652 33875.73305 73855.54556 [M+3Na-2H]+ 570.23 33 5 156 TRUE FALSE 0 0 1 0 - - - - - - 1 aclacinomycin T CPD-15541 0 - -
M638T116 6.138326187 0.001101995 0.002164502 0.019391801 0.026073824 1 1 1 2.443585169 Vv:V_S 0.582228158 5.04E-08 up 13890 M638T116 638.2796562 638.2727816 638.2847807 115.5405 103.152 123.669 14 14 1320 879.3283333 654.7431 1216.478571 962.6688333 912.54 1464.099353 758.2157333 1217.457231 1346.602471 853.8833333 408.2974731 263.625824 468.6329412 310.0090221 389.7718643 81.02889061 432.6419678 225.0131089 122.3440155 754.8936207 685.4820198 237.2983567 1705.111067 181.785182 2106.491737 3543.077357 71 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 4 Paromomycin;6'''-Deamino-6'''-hydroxyneomycin;Paromomycin;N-Demethylansamitocin C00832;C17588;C17712;C20138
M643T475 2.067974311 0.004470715 0.004329004 0.04211714 0.037313859 0.972222222 0.833333333 1 1.221864638 Vv:V_S 0.156397217 2.21E-09 up 13940 M643T475 643.1464168 643.1450203 643.1485657 474.542 467.456 488.2 29 26 31322 53563.42095 89172.76762 76325.868 37743.65735 52054.40541 62725.09459 155983.3572 119846.6672 104095.8995 98966.8665 95530.00357 103054.1874 115996.5545 101104.193 38152.19465 42731.39443 36027.28 39590.00182 16959.47686 21685.95091 38296.70714 48700.8653 34208.057 30613.45056 41422.589 43080.67952 [1359][M]+ [M+K]+ 604.183 115 19 143 TRUE FALSE 0 0 1 0 - - - - - - 1 myricetin 3-O-gentiobioside CPD-14844 1 Aldotetraouronic C20573
M643T477_2 14.16080372 7.32E-05 0.002164502 0.005448961 0.026073824 1 1 1 2.270218128 Vv:V_S 0.785059361 0.187002377 up 13948 M643T477_2 643.4957126 643.4903015 643.4985185 476.5715 465.705 479.461 14 13 5620 0 124.2974854 86.86186523 0 349.1102359 0 3708.6075 4241.850462 7535.873 9248.60586 2467.898538 9692.989238 17686.68465 782.136 192.2981644 113.0669759 163.6258681 90.34793251 67.26817322 0 31926.74686 36679.23695 6424.318704 9453.070875 3779.586667 11464.234 [1358][M+1]2+ 120 1 286 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M644T475 2.469277014 0.000626935 0.002164502 0.014771303 0.026073824 1 1 1 1.493373228 Vv:V_S 0.138185274 0.018146538 up 13951 M644T475 644.150009 644.148461 644.1522551 474.514 468.156 476.961 26 26 8067 15991.61642 25911.11157 19611.66429 13508.162 14995.26632 18832.5619 39330.67133 34400.74 32153.5209 27268.91222 25700.9355 27858.37895 33293.86667 26194.875 10533.61195 10546.50423 10696.1825 10333.89696 4631.321158 5495.04 8567.161235 14786.2202 10513.95445 8201.55875 11083.31053 10304.45 [1359][M+1]+ 115 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M646T468 3.211515277 0.002031711 0.004329004 0.026869319 0.037313859 0.972222222 0.861111111 1 1.540907467 Vv:V_S 0.302605826 3.89E-09 up 13969 M646T468 646.1650366 646.1620058 646.1681619 467.899 460.797 483.209 31 26 50316 46414.092 166848.96 180626.7876 78779.75 93913.00428 73112.19725 103694.4168 68276.68611 54131.46706 52295.23789 47081.133 40793.42675 72760.11411 55088.8308 43607.4756 53050.9735 52101.348 53417.961 30518.1951 25784.1759 22193.95686 26373.14211 38277.312 28967.752 24011.26056 21673.29806 [1361][M+1]+ 37 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 7''-O-Phosphohygromycin;4-O-Phosphohygromycin C03368;C19850
M646T504 6.784021625 5.08E-05 0.002164502 0.004740242 0.026073824 1 1 1 1.845456916 Vv:V_S 0.343549462 0.028103202 up 13975 M646T504 646.3018454 646.2994313 646.3044194 503.748 501.284 506.934 17 17 6311 31730.98507 29020.33329 37864.60748 13397.74989 11156.62084 17120.92381 15321.04918 11205.92237 9900.12 9018.893333 11159.63086 8417.715429 8659.822045 19509.887 1315.458222 1559.722656 2351.248422 1603.103873 2330.909459 4222.036889 1077.810577 303.5743713 344.0330811 386.3909556 571.6094389 397.0450112 84 5 58 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Resiniferatoxin C09179
M647T503 6.606125463 0.000125445 0.002164502 0.006796575 0.026073824 1 1 1 1.865427887 Vv:V_S 0.346564686 1.49E-08 up 13990 M647T503 647.3046746 647.3004187 647.3080872 502.7705 487.56 506.934 16 16 2501 9946.545455 7578.960444 14269.5316 4834.7915 3025.0725 5916.333105 4891.02075 4301.829529 4306.185818 3363.0604 3248.707692 3131.3 1933.690111 6327.659833 456.5375833 727.1976719 996.4096527 432.9238078 409.7236 1428.521845 191.4621094 879.4628571 82.73887545 261.6366155 59.05220032 314.2913342 142 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Dauricine C09419
M648T468 3.991602987 0.0012962 0.004329004 0.021343732 0.037313859 0.972222222 0.833333333 1 1.879580607 Vv:V_S 0.27777969 0.066378219 up 13995 M648T468 648.1659092 648.1640269 648.1684818 467.5625 465.397 470.177 20 20 6689 7298.533333 23234.89238 22289.8578 11479.22028 12309.55223 11221.1325 14936.36414 10324.80211 9684.341887 8542.549834 5668.384 7783.02 12144.12284 8411.245789 6129.39 7607.7294 8476.547368 8255.46 4635.444579 3793.031579 3369.101727 14686.23349 5572.33127 3555.83918 6213.680657 6262.647697 [1361][M+3]+ 37 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 peonidin 3,5-diglucoside CPD-10502 1 Cyanidin-3-rhamnoglucoside C04491
M651T416 0.445635837 0.001398849 0.002164502 0.022443358 0.026073824 1 1 1 1.444780657 Vv:V_S 0.290200222 0.249323486 down 14018 M651T416 651.1506913 651.1462782 651.1533182 415.5805 411.195 418.522 14 14 7177 4205.374046 2544.889966 2670.10807 4470.747583 4068.428833 4187.543822 5865.691846 5528.678187 5224.265882 11148.18587 8103.550345 7740.428464 10429.66857 8289.254118 9402.98432 6618.1875 6933.777346 9202.508102 4679.124211 15377.38866 23628.153 22083.19444 9894.626555 13109.41048 5400.108333 8479.928571 [M+H-2H2O]+ 686.164 14 2 23 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M655T450 0.390633232 0.002037837 0.004329004 0.026889839 0.037313859 0.972222222 0.859722222 1 1.762990684 Vv:V_S 0.320901717 5.58E-08 down 14055 M655T450 655.2791155 655.2754741 655.2836235 449.7465 446.219 455.778 18 18 1513 3620.216741 3994.390909 3814.26563 4585.148333 2563.787722 9475.006667 6228.271261 6933.375172 9313.389473 5628.06019 5777.433577 5005.291968 2882.546333 4526.574 6124.490769 5729.187611 7269.802037 6513.61725 3958.247861 5337.227647 2264.02832 1562.123611 3438.281357 2043.100709 3381.754223 2242.80501 [M+Na]+ 632.29 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Phaeantharine C09608
M656T320 0.070289274 0.004762799 0.004329004 0.043519656 0.037313859 0.972222222 0.888888889 1 2.758301741 Vv:V_S 0.198982386 1.57E-08 down 14059 M656T320 656.1896636 656.1877126 656.2018158 320.4955 314.92 322.019 16 16 76618 2530.905857 4666.243966 7022.593333 4047.333838 4877.440643 3617.037125 11110.65323 15660.85919 18925.9785 16133.71283 15526.614 19034.54293 11537.11838 16753.61306 35280.62812 24421.4069 36704.16778 18735.41063 3524.195137 218748.2311 16507.295 9463.621742 6943.637714 10410.23533 6828.353333 8027.473561 [1376][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 2 Malvin;Labriformin C08718;C08871
M661T318 3.502802685 0.002420483 0.008658009 0.029551006 0.055991313 0.944444444 0.75 1 1.575085508 Vv:V_S 0.406197694 7.38E-08 up 14098 M661T318 661.2036089 661.1973526 661.2116646 318.41 304.946 325.175 25 24 43358 12714.57724 20580.12279 35389.962 13027.96558 23065.18823 11529.2888 72002.59989 78847.31055 56192.0128 41168.11416 35896.05263 56713.97411 52220.39836 11642.03535 7074.103846 4569.966429 7084.552941 5554.74 7584.530436 18428.63125 236864.342 50174.49364 14221.71729 5482.058824 18958.64895 12676.46138 [1384][M]+ 25 4 267 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M664T440 2.055302767 0.002257967 0.002164502 0.028211391 0.026073824 1 1 1 1.11696803 Vv:V_S 0.291953658 0.065440325 up 14137 M664T440 664.2278778 664.2228471 664.2304657 439.9025 411.408 442.109 30 26 9886 28031.12769 28313.49003 29632.2 24482.64148 31634.205 45864.99145 34607.23032 27215.4222 17011.45191 18771.28571 15842.085 16218.98152 20907.47048 17576.71858 25855.20368 16647.4 22985.211 19934.22083 8015.599091 14695.91359 9622.81875 10391.37161 5224.583389 9187.989167 8806.40835 7138.131238 193 7 71 TRUE FALSE 0 0 1 0 - - - - - - 2 12-demethyl-elloramycin;unsaturated gellan tetrasaccharide CPD-16638;CPD-13187 2 8-Demethyl-8-(2,3,4-tri-O-methyl-alpha-L-rhamnosyl)tetracenomycin;beta-D-4-Deoxy-Delta4-GlcA-(1->4)-beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-D-Glc C20977;C19965
M664T445 0.495706042 8.41E-05 0.002164502 0.005551504 0.026073824 1 1 1 1.139420507 Vv:V_S 0.245327744 4.05E-08 down 14131 M664T445 664.1141373 664.1098297 664.1178148 444.9015 438.976 460.635 28 26 5162 14860.34909 10361.55476 21140.83574 16037.06684 16943.44 11098.22316 22956.08514 13837.51745 13316.4 13683.12647 16082.06989 13076.5258 9741.427056 13947.0795 12836.04 14141.16889 19094.83333 15978.02005 13045.64418 24452.57571 11710.41364 8433.173333 2125.44 16070.26688 3434.832308 5453.69 [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 - -
M666T320 0.077015449 0.001241692 0.004329004 0.020807404 0.037313859 0.972222222 0.888888889 1 2.70705057 Vv:V_S 0.403541158 7.41E-08 down 14158 M666T320 666.173258 666.1704281 666.1847149 319.7545 301.87 321.599 20 19 110881 8628.022875 11233.3 15478.79143 9711.336727 17106.68 8608.41075 26228.76893 32123.82 45419.37493 21389.81717 23322.69231 65335.47941 38044.78978 45147.21575 162868.8133 108919.5486 147113.34 116499.61 12045.47273 410636.5783 11758.96111 9354.28099 6403.838118 11598.41338 4758.729897 9418.826168 [1392][M+1]+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M666T510 0.272627194 0.003939627 0.004329004 0.038922853 0.037313859 0.972222222 0.874305556 1 1.857999574 Vv:V_S 0.487567029 0.176739885 down 14155 M666T510 665.9853326 665.9813214 665.9892119 510.484 504.777 512.31 14 14 2050 374.9313812 370.7021332 158.0672879 1323.08913 630.8836388 842.4944436 9234.380909 7017.174 7426.5984 3502.342917 3711.615385 3721.14249 2767.248 2545.254333 2314.39275 1580.989286 2336.7612 772.8766823 1829.355571 2305.448574 7171.379 6656.896194 1941.966074 11800.74646 3295.857211 946.1577301 90 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M669T315 0.386787203 0.003109826 0.002164502 0.033728986 0.026073824 1 1 1 1.631434026 Vv:V_S 0.164919499 0.166181801 down 14186 M669T315 669.1396597 669.1328811 669.1462532 315.125 307.851 320.784 16 16 5112 14027.76963 8576.27 11680.37941 8792.811579 8426.334211 3563.960714 14931.50432 14592.39405 16680.5917 13399.249 15545.35679 11887.94588 17975.11774 10527.40897 28992.90733 14273.94417 18453.5467 12874.03101 13883.91632 39248.8864 16918.11035 12241.39854 5306.317307 14844.3843 6389.362211 6177.390588 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M670T335 0.304745377 0.004828821 0.008658009 0.043772124 0.055991313 0.944444444 0.763194444 1 1.929557313 Vv:V_S 0.437700782 0.058868207 down 14191 M670T335 669.7571646 669.7481908 669.7619163 335.4245 328.145 338.576 14 13 1137 2297.646046 1235.616545 1001.6575 2884.127273 2200.129898 844.16 2881.208647 2563.533447 3194.639104 2883.825202 3747.906667 1043.3345 665.6381818 2321.141388 2066.095072 990.72 1181.524038 1317.197778 2376.100161 1141.528235 1543.066667 2618.594691 2710.293103 2413.42808 3109.47574 1825.046225 [1397][M+3]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M671T434 2.029819188 0.004598569 0.002164502 0.042705664 0.026073824 1 1 1 1.330978901 Vv:V_S 0.163283814 0.158424398 up 14203 M671T434 671.1984016 671.1946633 671.2012168 434.1515 429.895 442.778 26 25 10392 30178.69737 47341.5393 45375.071 23500.93148 26894.68889 42009.375 21678.06857 15055.0208 18323.44995 18380.1916 19889.62486 17686.81 14225.87632 22427.01745 23163.33 8331.966875 19151.07691 19791.70553 13504.58215 17331.87857 25643.9655 16849.26455 13825.54582 34439.79495 20521.42485 28937.28627 [M+Na]+ 648.209 7 12 41 TRUE FALSE 0 0 1 0 - - - - - - 1 cyclobis-(1→6)-α-nigerosyl CPD-19461 0 - -
M673T33 0.061981046 0.000648797 0.002164502 0.014938383 0.026073824 1 1 1 2.552414923 Vv:V_S 0.764076012 0.252537552 down 14233 M673T33 673.4275864 673.423505 673.4359162 32.969 31.742 45.34 17 17 71424 296.2748634 1025.231143 335.0135095 632.9209789 1362.936 2170.510833 262.4683333 1511.700318 1616.5842 2801.800833 4980.36 1125.456766 946.8028823 3938.639833 9678.640382 1377.35 1418.976746 6081.253333 4175.379 867.5458 2633.658 50681.26325 115124.4312 44704.66 85847.39583 67074.7773 2 2 230 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M673T443 2.606503942 0.001952772 0.002164502 0.026238557 0.026073824 1 1 1 1.654220431 Vv:V_S 0.187300095 0.180220609 up 14224 M673T443 673.1556208 673.15018 673.158188 443.111 437.257 448.256 17 17 3076 10645.485 7641.134289 5863.60625 4203.925724 3625.53891 8478.024667 5139.186867 3914.705545 4510.065765 4618.835263 2790.036667 3419.718615 4620.241516 3380.608667 2748.129222 3113.596891 2567.339844 1365.788326 1272.856607 3120.761377 8090.77045 7121.11 4616.723177 11251.81 7295.905217 7216.696714 [M+K]+ 634.193 31 2 24 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M674T44 0.278650705 0.002476994 0.002164502 0.030022698 0.026073824 1 1 1 1.920296469 Vv:V_S 0.385910915 0.227616522 down 14239 M674T44 674.3417117 674.3376089 674.3470348 43.8735 41.742 56.276 20 19 3249 1780.662689 2047.061333 2747.392174 992.4981079 1900.248112 2155.564987 1184.046667 4915.007579 4075.00785 5962.976353 6159.850667 3368.01 4378.006842 6220.319 6115.63 9296.073105 2027.809139 4362.078875 3205.6848 2203.177143 1843.120583 4655.261 9250.656923 4693.266111 6857.617 8382.624643 [1407][M+1]+ 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Disinomenine C16954
M675T38_1 0.202877554 0.002916926 0.002164502 0.032744235 0.026073824 1 1 1 2.184370867 Vv:V_S 0.329990659 9.62E-06 down 14241 M675T38_1 674.5020848 674.4986178 674.5092813 38.23 32.385 40.317 21 21 9042 1527.317 3138.9705 1487.781338 2615.387203 3345.039294 2862.882 4929.802846 2816.27325 1708.433333 3197.081091 4658.009389 3101.200364 3385.064455 5056.700714 10459.44462 14279.66511 4538.15 2288.132 7974.36675 2936.989684 2896.666667 5544.039696 6477.9316 2837.436462 3676.004 2548.873616 [M+K]+ 635.529 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M675T501 5.737792647 0.001460386 0.002164502 0.022923581 0.026073824 1 1 1 2.214920038 Vv:V_S 0.263073978 0.061397394 up 14247 M675T501 675.1724824 675.1711622 675.1740567 501.321 499.686 504.277 13 13 4961 9332.703714 13292.82346 30557.97889 5372.691966 5053.726161 6645.06 25895.726 17222.82386 14287.09046 14774.87271 11850.618 13899.71345 16970.87333 21709.2096 1985.878821 2459.64502 3068.901696 3173.188916 922.4654744 3193.72466 25788.44127 17594.26435 13161.39636 7150.197873 11131.02468 12862.99295 [M+K]+ 636.209 58 8 120 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M680T303 2.273843058 0.000476574 0.002164502 0.012601625 0.026073824 1 1 1 1.423694313 Vv:V_S 0.461930777 1.34E-08 up 14280 M680T303 680.1651716 680.158849 680.1720387 302.952 300.532 320.09 24 21 5810 20128.37333 18240.0075 16587.91837 18738.79822 24363.9368 22573.95971 26973.8508 15803.59629 12753.51907 10097.08855 8216.665263 12042.51038 14327.25385 5818.664371 10976.30531 16657.11529 19136.91021 19050.44622 8993.401714 11912.32625 16452.05415 6213.901152 7699.426565 6063.719279 10679.50057 5134.8746 [M+CH3COO+2H]+ 619.136 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M680T333 0.372781592 0.00310866 0.008658009 0.033728986 0.055991313 0.944444444 0.75 1 1.668173829 Vv:V_S 0.262408286 5.35E-08 down 14279 M680T333 679.9002207 679.8951998 679.9096551 332.9 329.472 335.597 16 16 1137 1587.091385 1077.876516 1886.196 673.7961 726.8147736 1340.8 1810.870588 1373.590649 1561.56427 1311.713333 1859.866667 2537.128517 1161.878251 1594.148974 1871.8884 1875.559448 2165.907692 893.8730769 497.9870887 1793.118667 1320.011538 2163.391522 1935.531 1563.77787 2763.880435 3009.28 [1413][M+1]+ 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M681T321 0.065559086 0.001227873 0.004329004 0.020711761 0.037313859 0.972222222 0.833333333 1 2.279864923 Vv:V_S 0.144269116 0.103810341 down 14291 M681T321 681.143906 681.1410857 681.1546869 320.9745 312.461 322.87 20 20 497460 28718.865 85149.79556 31653.0084 31235.64118 42555.69353 43903.77111 252603.9203 308440.7985 359043.7391 309461.4172 358236.0222 335677.0399 377233.7458 377840.8821 1175157.231 681222.5316 579484.1207 594470.2017 52198.48647 1217035.925 14791.98732 12443.62031 5971.722344 17665.86077 2076.600362 4962.628421 [1417][M]+ [M+K]+ 642.181 25 10 626 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M681T389 0.039346764 0.00023675 0.002164502 0.00909631 0.026073824 1 1 1 3.17589711 Vv:V_S 0.241689186 1.39E-08 down 14290 M681T389 681.1408273 681.1348833 681.1433749 388.9275 372.105 404.693 20 16 15213 1781.560059 2106.472671 4229.086367 1220.944489 1443.430367 1076.91151 8491.594667 13140.3525 12837.368 13226.76033 14485.17548 20096.01349 15153.246 15970.7457 43583.93846 25027.074 36889.931 46666.659 4265.311818 134849.2725 1189.247679 1133.856513 2024.006873 1992.598572 4797.122 5871.889882 128 5 335 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M682T303 2.235756664 0.005279622 0.004329004 0.045641556 0.037313859 0.972222222 0.833333333 1 1.245356145 Vv:V_S 0.430483626 1.02E-08 up 14303 M682T303 682.1647115 682.1625114 682.1678002 303.026 286.394 318.211 14 13 7518 26633.82176 29243.6144 14291.80879 20324.181 31227.97741 29545.91775 31736.74853 26029.94343 18183.73133 12827.38118 10240.56853 17394.94026 18293.22968 7552.865524 16901.5369 23535.33307 29622.81699 25116.9451 10426.73828 9508.209217 10270.7553 5589.641374 6512.408837 7441.983418 1849.0375 7474.512436 [1418][M+1]+ 17 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M682T321 0.078072271 0.000519931 0.002164502 0.013061607 0.026073824 1 1 1 2.406933777 Vv:V_S 0.156908571 0.142743314 down 14302 M682T321 682.1487801 682.1451458 682.1585312 320.82 302.463 322.26 20 20 147718 17448.62479 26687.07429 10751.68307 9112.282737 22012.22601 19179.90947 88704.04612 126409.6113 114022.7048 100619.1144 132525.6021 139143.732 112400.7615 130368.0496 367829.0316 237469.2505 190289.2138 197668.8 26058.41717 370336.6316 15976.09516 9011.828488 1970.11875 5675.934545 6036.30038 10921.39542 [1417][M+1]+ 25 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 NAD+ NAD 1 NAD+ C00003
M683T321 0.263050663 0.001745912 0.002164502 0.02491103 0.026073824 1 1 1 1.491086648 Vv:V_S 0.164504132 0.128489662 down 14306 M683T321 683.1453275 683.1365696 683.148994 320.76 314.442 322.87 17 17 63496 35443.20518 24911.07534 15952.2873 23093.30602 31082.45207 26568.76712 38782.70911 53237.66152 57347.58333 44239.50667 58432.30642 55286.85405 61674.01029 60674.28683 155651.84 97094.46052 78130.83197 82452.324 28428.2617 177449.2979 9987.451293 7856.921333 11164.41513 7298.031243 10393.49891 4353.253875 [1417][M+2]+ 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M685T37 0.289838742 0.003008583 0.008658009 0.033150643 0.055991313 0.944444444 0.763194444 1 1.780362042 Vv:V_S 0.180001877 0.176145024 down 14329 M685T37 685.4890358 685.484668 685.4956007 36.5095 34.231 38.446 14 14 2437 393.0488739 867.7490934 788.0945826 599.9975481 572.98989 1537.13325 1527.03625 1505.453521 1023.7296 859.7642374 1404.920125 1173.908571 1308.5856 1099.142914 2132.263636 2649.700739 3651.274 2950.156625 2688.8625 785.333591 1432.08 3995.979067 5969.652997 3956.876364 4889.54 3840.31375 [M+Na]+ 662.497 60 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M685T426 2.17805506 0.001879809 0.002164502 0.025991817 0.026073824 1 1 1 1.435162778 Vv:V_S 0.070812344 0.057405927 up 14322 M685T426 685.1572379 685.1525239 685.1596898 425.607 424.395 426.805 15 15 9338 29531.09345 27668.96274 33081.6164 29403.56727 26050.15385 48253.01143 17549.031 16113.6432 17955.88238 16729.15636 16922.75661 17317.4725 14376.99196 15093.34 21942.54578 16158.95621 8701.383721 13705.05356 6570.543467 13853.44 10022.22111 11422.28552 9060.721434 17948.5498 10618.75622 9713.404221 [M+K]+ 646.194 20 7 57 TRUE FALSE 0 0 1 0 - - - - - - 2 12-demethyl-elloramycin;unsaturated gellan tetrasaccharide CPD-16638;CPD-13187 2 8-Demethyl-8-(2,3,4-tri-O-methyl-alpha-L-rhamnosyl)tetracenomycin;beta-D-4-Deoxy-Delta4-GlcA-(1->4)-beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-D-Glc C20977;C19965
M687T263 0.160776114 0.001172026 0.004329004 0.020145484 0.037313859 0.972222222 0.859722222 1 2.161986577 Vv:V_S 0.213244982 0.186144605 down 14340 M687T263 687.1508943 687.1434753 687.1538002 262.637 260.302 275.771 14 14 22713 11818.08853 10239.66159 14896.46118 3505.840714 11094.16268 8091.158661 21759.75071 19531.457 28139.93267 25145.51146 27197.28 14777.25 21272.26088 17818.86319 57659.11232 68873.17242 65890.37445 49084.35144 8100.552393 78388.12879 6033.08692 5299.461381 4100.822924 4685.131531 3181.948603 4853.735782 [1423][M]+ [M-2H+3K]+ 572.281 19 6 74 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M687T404 3.612821886 0.003055367 0.008658009 0.033403708 0.055991313 0.944444444 0.777777778 1 1.590445436 Vv:V_S 0.515447164 0.14551944 up 14339 M687T404 686.9876944 686.9823572 686.9924151 403.93 384.117 409.778 16 14 4521 43538.265 28462.1509 19370.24 18662.074 7386.32 18886.94 9322.062522 5065.309474 4078.127455 3530.481129 3710.957963 2159.199795 2763.797163 2843.743942 3212.16 9881.390976 3877.082 6518.256 5330.585769 2850.2705 6831.558716 4240.763435 2754.487571 2802.008633 3808.505662 2757.147394 112 1 45 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M687T433 2.240065685 2.87E-05 0.002164502 0.003837189 0.026073824 1 1 1 1.60298053 Vv:V_S 0.122901422 0.078545573 up 14342 M687T433 687.1720627 687.1699552 687.1764557 432.906 421.074 435.804 28 23 15720 27009.69947 26834.20353 26855.9655 21248.672 21662.49187 34468.905 19845.99474 22896.9181 18743.43947 17366.14421 20429.72698 22775.68364 22639.59232 24422.05435 12441.17352 14491.28571 10536.96 8792.946667 12596.67796 11068.798 45615.91213 37826.05484 16726.464 72605.32879 30304.326 34517.30796 148 8 202 TRUE TRUE 0 0 1 0 - - - - - - 2 cyclobis-(1→6)-α-nigerosyl;enterobactin CPD-19461;ENTEROBACTIN 1 Enterochelin C05821
M688T263 0.184980423 0.000587344 0.002164502 0.014204936 0.026073824 1 1 1 2.180717866 Vv:V_S 0.155287121 0.14458269 down 14348 M688T263 688.1546583 688.1542182 688.1573508 262.526 260.302 274.641 14 14 8544 5288.55596 4497.772467 5678.88387 4570.520903 4492.45341 2599.4 9278.918437 9739.08925 11352.18667 9579.461545 12833.64167 8567.104615 10422.33819 8118.724 22603.95729 31628.03442 27060.45833 19613.22741 4916.401723 27907.80169 4431.565466 5237.300718 1883.376127 4401.494542 2437.450443 2944.664402 [1423][M+1]+ 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 3'-dephospho-CoA DEPHOSPHO-COA 1 Dephospho-CoA C00882
M688T422 2.321324162 0.001468999 0.002164502 0.022980298 0.026073824 1 1 1 1.596697623 Vv:V_S 0.308428574 0.230394128 up 14349 M688T422 688.1748797 688.1715813 688.1776552 421.6955 420.698 422.338 16 16 4101 9085.44 10836.96848 14224.815 7481.287647 8979.536471 15419.45538 15472.68759 7489.706 7555.977 7989.036 6740.433636 7279.366524 8027.1325 8050.68 5882.253145 5862.607333 3664.218231 5653.970095 1937.057143 3626.602693 6384.250436 6157.833187 3971.822933 6250.743559 4597.822038 5826.774851 5 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M689T38 0.257942841 0.001917668 0.008658009 0.026184767 0.055991313 0.944444444 0.777777778 1 2.009278134 Vv:V_S 0.209130817 1.45E-08 down 14355 M689T38 688.5188118 688.5137641 688.5241671 38.16 35.894 42.489 22 22 16029 1580.326 5755.26 2374.5018 3937.328333 4488.982333 5812.026 6523.6525 4556.104368 4259.661509 5314.452 5878.816364 4137.756 5659.695 7201.0806 18760.39 21905.46327 8539.05 8288.568 13928.13889 4401.92 7836.837 13475.516 21163.96356 14843.164 15445.30909 4691.238567 [1427][M]+ [M+H-H20]+ 705.526 8 2 90 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M691T348 10.69291416 0.002085258 0.002164502 0.027136195 0.026073824 1 1 1 2.155566894 Vv:V_S 0.442525551 0.158040426 up 14375 M691T348 691.0541566 691.0473094 691.0584355 348.248 346.762 367.685 17 17 8544 2128.665994 1406.809468 1367.454529 10376.77333 12823.87983 6697.121875 39637.363 47283.7965 24625.29621 16884.175 19946.40453 28384.859 29886.14842 8806.566818 1179.336009 989.08294 689.8364258 699.6693758 124.6865845 1224.978139 43153.21895 17109.942 15216.61 4371.966667 9383.989333 8266.48 [M+K]+ 652.089 72 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M695T253 0.148835493 0.000288826 0.002164502 0.009842694 0.026073824 1 1 1 2.586225791 Vv:V_S 0.357218982 4.38E-08 down 14411 M695T253 695.3234082 695.3154002 695.3265304 252.569 242.912 255.73 18 16 8885 6960.242809 5030.504357 12998.56632 3937.343548 6846.011125 5386.864052 6755.474571 14282.68188 14132.90983 15093.57 19358.24861 12034.92722 8826.869333 20782.89 23410.401 19520.13579 24387.99524 22781.2 3479.333074 22064.78611 15952.36712 17920.76049 9311.784102 26365.13748 7644.88678 7033.076471 [1440][M]+ [M+K]+ 656.361 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M696T253 0.057962522 9.05E-05 0.002164502 0.005750296 0.026073824 1 1 1 3.150874027 Vv:V_S 0.553130328 2.85E-08 down 14419 M696T253 696.3266314 696.3204701 696.3298125 252.5505 249.694 256.954 14 14 5126 3289.822096 2292.017703 4692.114286 2609.134671 2757.518988 3351.963857 2409.203684 5447.89575 7511.897129 5513.676438 7879.705071 4821.595533 1199.9 10733.68697 11442.9186 8665.281842 10166.30445 12056.17121 1492.656627 6076.4358 5615.317552 9618.580977 6377.320317 13666.14175 5401.066662 4709.047619 [1440][M+1]+ 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M696T454 0.409915631 0.001709613 0.002164502 0.024662472 0.026073824 1 1 1 1.588334034 Vv:V_S 0.290882253 0.291031771 down 14414 M696T454 696.1658316 696.1628321 696.1747471 454.4925 449.814 456.407 16 16 1728 1747.906667 1246.992416 1172.152863 1249.574667 1024.265455 2089.1598 4376.696471 3881.469462 1927.59275 2671.255385 4503.238667 4055.517192 2259.272909 4014.48 2137.123791 2590.061538 4387.10625 1943.143529 4255.313053 3842.779455 3662.193381 3870.826097 1547.113044 1792.87218 3615.150862 3899.132308 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M700T336 2.338403543 0.000193971 0.002164502 0.008262726 0.026073824 1 1 1 1.320596076 Vv:V_S 0.164163834 0.097390537 up 14445 M700T336 699.8757254 699.8679171 699.8805215 336.206 334.623 339.439 19 19 1973 6795.036957 4059.788688 6996.556875 4060.885714 5495.014737 3943.801176 3902.649067 4060.761667 4210.094118 3770.581937 2774.850333 3416.41575 3970.041429 4844.881203 1852.167333 2235.248889 2282.195263 2555.94625 1263.673828 3147.789333 2312.73 1392.802572 1135.677204 1207.365926 1274.922 2129.322388 [M+CH3CN+Na]+ 635.862 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M702T44 0.218081761 0.002235426 0.002164502 0.028108984 0.026073824 1 1 1 2.118911804 Vv:V_S 0.293962649 0.277166987 down 14468 M702T44 702.3938526 702.3907447 702.3992515 44.08 42.303 49.51 13 13 2344 2059.049987 1524.141 1224.552326 1617.36468 1737.539959 1570.638118 4361.76075 3659.665905 1816.013579 4131.030588 3325.425063 1923.511677 4234.215789 3974.839375 7959.567682 13919.50558 3853.359644 3780.9744 9688.320077 3419.434973 1780.708794 3527.673128 8549.051321 2624.030842 5263.540009 4427.143042 [1446][M+1]+ 79 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M703T389 0.263720014 0.000863371 0.002164502 0.017059921 0.026073824 1 1 1 1.709643972 Vv:V_S 0.112768359 0.095126161 down 14478 M703T389 703.3962662 703.3935848 703.4017128 389.2835 385.049 396.725 14 14 4306 282.6512865 347.6246643 422.7880737 774.6396891 1242.211389 364.8728093 5654.317462 6094.608 5251.379667 6160.864286 4578.435 5353.187 6503.444286 6152.759846 2064.661401 2747.307483 1828.26499 1137.102539 3108.999385 1422.772803 17628.53474 11721.0475 2025.646362 7126.891778 3281.2125 7948.000923 95 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Avadharidine C08661
M704T464 0.432155139 0.000543548 0.002164502 0.013532923 0.026073824 1 1 1 1.389424968 Vv:V_S 0.544245475 0.214445449 down 14483 M704T464 704.3787822 704.3724533 704.3819366 463.726 448.192 466.155 17 16 1709 2370.566667 4591.557551 2816.839862 3999.722333 4082.3085 2026.431429 5538.585938 2675.648042 2736.577335 1795.688608 4132.651579 1861.2198 2085.33685 6717.09104 3712.526471 3922.986606 4854.675765 5641.736797 2460.582429 5852.711897 7176.803669 6449.754135 2746.536467 3218.943583 3544.446316 5607.820977 127 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M707T274 0.06944636 0.004955583 0.002164502 0.044205457 0.026073824 1 1 1 2.359063255 Vv:V_S 0.572533561 0.112517503 down 14501 M707T274 707.1783622 707.1747676 707.1839496 273.944 247.485 278.407 23 18 41835 3588.682312 2935.923249 8110.315269 7437.576667 4449.123733 5234.657699 4953.415429 4672.916758 13117.29374 15764.035 11350.384 2738.969273 4699.677714 10523.27009 37375.06339 11637.6025 26892.0736 24057.57 4732.015406 163545.9734 3683.891179 11895.58577 8804.977391 2391.424917 2177.951691 3048.006545 [M+Na]+ 684.187 15 3 216 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M709T370 0.264961309 0.005246338 0.015151515 0.045554092 0.078198579 0.916666667 0.666666667 1 1.959309845 Vv:V_S 0.106774694 0.097575378 down 14519 M709T370 709.2977942 709.2946283 709.30123 370.163 358.474 372.467 23 20 8885 5597.805714 4228.544118 33564.56855 3421.668421 7628.18115 4036.191422 10043.761 13826.23575 11439.44054 13244.78667 12091.023 11838.88364 12933.40131 13164.185 41867.76778 55586.30198 32244.92591 8495.453684 42402.82286 27690.79774 4074.665121 5321.04043 4298.95 2426.530599 5987.801667 4325.832102 [1457][M]+ [M+Na]+ 686.309 3 3 117 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M709T42_2 0.383400179 0.003582705 0.008658009 0.036852028 0.055991313 0.944444444 0.777777778 1 1.347674063 Vv:V_S 0.358737372 1.78E-07 down 14521 M709T42_2 709.354319 709.348265 709.3621955 41.571 40.215 46.916 14 14 5787 2367.031292 1504.422751 1796.589705 2058.466448 2067.210787 2126.348834 1288.977273 5048.568 5314.853333 4459.197176 6173.157857 4817.824733 3272.446667 5925.13 777.6475 2855.119539 2360.399245 1960.863548 2105.35 2313.479491 2328.884194 3748.626846 4751.393455 26230.77625 7344.459722 8641.47687 [M+K]+ 670.383 [M+Na]+ 686.355 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M70T322 0.446362123 0.00502861 0.004329004 0.044547933 0.037313859 0.972222222 0.833333333 1 1.028125034 Vv:V_S 0.124633937 4.06E-08 down 11 M70T322 70.06463129 70.06416114 70.06500402 321.62 306.953 325.175 28 26 53390 113667.582 128031.8082 50763.35158 141641.5163 122875.4667 182620.6702 112108.0759 149149.7752 155726.5541 142771.4078 154561.6941 142709.3204 124995.9206 155719.723 135582.9207 203433.9422 199048.1061 172453.8085 231248.8035 216276.9191 21897.564 27426.81375 7045.791917 41529.598 11831.12118 18822.02456 [1][M]+ 25 4 36 FALSE FALSE 0 0 1 0 - - - - - - 1 2-methylpropanenitrile CPD-4864 2 Isobutyronitrile;1-Pyrroline C02420;C15668
M70T411 0.459001281 0.002977361 0.002164502 0.033117153 0.026073824 1 1 1 1.374601567 Vv:V_S 0.248610137 0.043799977 down 9 M70T411 70.02765898 70.02727758 70.02915064 411.467 407.993 414.548 15 15 3644 2446.365433 2496.108765 1525.15 2688.759089 2378.640625 1214.573433 5014.329545 3553.0341 2558.474286 4693.15 5308.914286 5083.278833 3954.583054 2927.076923 2334.20181 3080.32 3576.96 1899.869781 4170.073846 4503.986667 5877.599 8875.003286 1892.220364 3681.176442 5166.133467 3303.1944 [M+H-H20]+ 87.0335 111 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M714T312 3.56361427 1.12E-05 0.002164502 0.003099433 0.026073824 1 1 1 2.039961397 Vv:V_S 0.1921402 0.052517492 up 14543 M714T312 714.2079341 714.2007166 714.2115802 311.633 303.382 317.315 19 18 4784 19941.24 14059.88415 22052.71847 12272.10814 15096.1092 12262.64417 8270.064706 9858.380981 11361.98792 9896.738342 6728.100476 6878.8 9800.181437 10608.30117 4202.268 7189.8928 7300.832 5091.859875 5175.63275 6342.163412 13038.9745 7811.516768 7213.958679 9814.826074 4779.1875 9261.615929 [M+Na]+ 691.22 38 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M717T37 0.23503864 0.001517635 0.008658009 0.023263154 0.055991313 0.944444444 0.777777778 1 2.039499568 Vv:V_S 0.21753775 0.105384232 down 14566 M717T37 716.5484812 716.5435231 716.5516985 37.321 35.422 39.875 18 18 3592 697.6478577 949.8904528 832.7295346 1586.42358 1050.47187 1496.24 2461.482909 1605.922 1728.774959 1778.297143 1764.79649 1656.819621 2086.454286 2731.428333 7399.911111 6270.998556 4081.84 4739.111429 5102.381455 1299.15549 3556.502727 4380.623333 12543.828 5156.7075 7943.376 8443.77575 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M719T39 0.245626806 0.000203068 0.002164502 0.008436277 0.026073824 1 1 1 2.272145681 Vv:V_S 0.227658522 0.222008639 down 14579 M719T39 718.5281821 718.5203864 718.5318987 39.486 37.124 42.666 13 13 5754 1234.059527 425.1281598 792.5605059 985.8794 1589.368713 1948.594691 1534.198 2281.231277 1111.76609 2088.28 1388.5196 1709.066484 1956.369 2065.3094 3388.161232 7021.631909 4074.067 4818.122795 4641.9902 3650.417709 2856.361677 3020.813714 4644.885 2142.591949 3261.257143 4766.471429 [M+K]+ 679.555 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M719T423 7.950025805 0.002659028 0.002164502 0.031131982 0.026073824 1 1 1 2.142122599 Vv:V_S 0.243292564 0.228690779 up 14585 M719T423 719.1847375 719.1813027 719.1886445 423.1595 401.108 425.544 14 13 3674 8795.683 13955.68118 4720.18752 2003.849739 1999.836123 2544.12 6633.477593 8867.132674 7737.250248 8189.592833 12521.41393 6831.279 11305.50735 9913.264047 848.6680396 622.7171987 946.2995402 750.6770161 93.23120662 1307.906131 37781.64751 21842.81273 11860.34045 20446.72708 17046.19564 24890.63835 81 1 39 FALSE TRUE 0 0 1 0 - - - - - - 1 isovitexin 7-O-xylosyl 2''-O-arabinoside CPD-18157 0 - -
M723T276 0.09255914 0.001290866 0.002164502 0.021315602 0.026073824 1 1 1 2.440233894 Vv:V_S 0.621361972 0.097941545 down 14601 M723T276 723.1527497 723.1484106 723.1568588 275.535 262.213 277.737 18 15 25271 2666.3995 4550.284542 7218.210918 6438.948772 6615.556444 5297.846 6293.140286 4956.584615 6598.249467 18427.326 14814.225 4498.592167 4875.522222 16296.183 23123.15827 17325.2952 18647.29769 16920.141 4025.078123 79881.549 5183.772146 6922.166797 2156.865794 6642.825623 1302.455485 3338.726482 [M+K]+ 684.187 15 1 62 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M729T39 0.367600405 0.000760692 0.004329004 0.016172609 0.037313859 0.972222222 0.846527778 1 1.379130793 Vv:V_S 0.269583343 0.232004001 down 14641 M729T39 728.5144318 728.512577 728.5205748 38.787 36.238 42.489 15 15 6151 1609.017488 3985.097 1700.289444 1501.433 2847.396295 1860.40482 3406.223333 2962.366 2213.265857 3645.075 2297.4098 2314.515965 2907.223785 1349.257801 5924.127333 2778.108333 5125.911111 5733.42 5191.895 4312.983077 8351.23354 15480.00137 14563.55333 16874.47882 16199.68 14117.02485 [M+Na]+ 705.526 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M730T312 2.57122721 0.001584035 0.004329004 0.023821374 0.037313859 0.972222222 0.833333333 1 1.435960265 Vv:V_S 0.309186069 0.182927767 up 14652 M730T312 730.1854312 730.1821754 730.1864746 311.63 309.809 313.816 18 18 16685 65094.2973 34190.0894 60330.07 21066.16346 39219.89611 43236.12036 21552.69126 28062.41648 20012.65527 14073.06703 14628.07944 14813.59788 14082.04154 10500.25018 11593.94647 11505.40906 18955.56 13342.07368 10680.165 15049.50686 12459.07152 8076.937391 8452.931424 10371.40928 5588.303624 9550.944824 [1474][M]+ [M+K]+ 691.22 38 5 204 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M731T312 3.046807532 0.000261897 0.002164502 0.009439411 0.026073824 1 1 1 1.991110399 Vv:V_S 0.254091027 1.98E-08 up 14663 M731T312 731.1843345 731.1801334 731.1933941 312.23 302.673 321.616 16 15 6035 45988.6875 32222.90487 27050.72944 19901.37568 23824.25138 22395.02818 13784.86789 20322.46597 17152.98549 14432.56467 13070.49759 16025.60647 14260.14765 6996.787692 6595.338706 10051.17187 15703.58416 15875.98797 5302.6638 9285.098182 12599.83357 11741.93667 8141.102118 8463.956897 9714.6552 6112.611211 [1474][M+1]+ 38 4 39 TRUE TRUE 0 0 1 0 - - - - - - 1 delphinidin-3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside CPD-7870 3 Fe-coproporphyrin;Kuwanone;Delphinidin C21284;C10099;C16304
M731T41 2.032909816 0.005621256 0.008658009 0.047483137 0.055991313 0.944444444 0.777777778 1 1.493492267 Vv:V_S 0.288290394 0.114468953 up 14668 M731T41 731.3778899 731.3681506 731.3812265 40.65 33.572 44.106 15 15 2575 2204.56725 0 2738.856 2035.06 3057.6 2693.348058 2265.778 2320.601135 2019.168549 1282.820833 1863.327966 3088.8 3320.2564 2052.624 1056.547185 2622.84 1057.876 1407.182231 2210 2174.123451 5220.288 2117.539761 1900.66785 2225.959091 1447.427601 3958.852182 [M+K]+ 692.416 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M731T456 2.185804135 0.003008193 0.008658009 0.033150643 0.055991313 0.944444444 0.777777778 1 1.462767978 Vv:V_S 0.372650161 0.274427181 up 14664 M731T456 731.2330213 731.2256002 731.2385931 456.0405 440.326 458.297 22 19 6393 21575.84032 13225.13889 23245.20489 13250.6512 10179.66926 8318.9106 23907.43385 10720.58482 14249.24573 7913.264211 13845.3197 8188.575533 11947.61806 12399.46667 5408.002778 6113.76 9470.092818 5070.121766 4628.59344 6096.411708 17196.68206 7907.586653 16168.99562 7714.953692 13472.09534 12998.74145 [M+K]+ 692.272 156 3 35 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M734T39 0.358919503 0.003999484 0.008658009 0.039250651 0.055991313 0.944444444 0.777777778 1 1.507406846 Vv:V_S 0.311600539 0.269482138 down 14683 M734T39 733.5486684 733.5436359 733.5527397 38.92 37.242 43.209 13 13 3699 978.2406731 1496.32 1368.576023 1308.149469 814.2811648 2044.700639 3225.906667 1820.062665 1364.923931 1536.455414 2333.029026 1536.723 1734.042 1490.693349 3817.38 5566.790455 2118.105 2493.914286 3421.89375 1528.07041 3436.767 7224.116948 5014.990909 4851.558 7147.156667 4792.193875 [1475][M+3]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M735T387 4.969448782 0.004684896 0.008658009 0.043065144 0.055991313 0.944444444 0.75 1 1.204001767 Vv:V_S 0.069398916 0.031035599 up 14693 M735T387 735.2094966 735.2038155 735.2121793 386.864 371.077 402.963 18 18 301843 1243.890352 8026.222886 5455.551 6598.86275 2318.616979 2944.711243 310290.1178 315479.6057 337376.8484 321450.4642 314673.649 353066.3208 352323.5111 347931.1361 621.9753167 486.871404 744.1872 1469.966667 202.7515869 1958.701323 1152398.481 899514.3116 9890.123901 493711.6655 5191.875 458323.9793 [1482][M]+ 73 11 785 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M735T459 0.111311981 0.000424678 0.002164502 0.011954394 0.026073824 1 1 1 1.744011348 Vv:V_S 1.015000471 7.75E-09 down 14692 M735T459 735.1485593 735.1458163 735.1502385 459.405 449.561 464.475 13 13 81933 830.0869061 1044.667259 4366.51791 1033.266276 1146.822897 1321.601859 3493.764522 6447.10225 8768.784 13302.47714 19990.45778 8676.1125 1721.645625 41549.809 2040.67489 2459.532831 944.4796475 970.2668072 1042.618095 1067.498339 474419.4924 127051.353 103476.587 428080.2796 136878.657 161328.2324 80 5 326 TRUE FALSE 0 0 1 0 - - - - - - 1 isovitexin 7-O-xylosyl 2''-O-arabinoside CPD-18157 0 - -
M745T45 0.149980125 0.001307371 0.002164502 0.021439668 0.026073824 1 1 1 2.359517413 Vv:V_S 0.385708627 1.12E-07 down 14745 M745T45 745.4186767 745.4152167 745.4251113 44.899 41.397 50.504 16 16 2392 1066.419099 1805.434277 496.9369974 1071.656786 1919.604345 1716.310349 3791.875286 3405.261444 1462.562798 2983.3098 4219.181 1323.664727 4224.378947 4439.241529 7499.89675 16116.79417 2446.941389 2724.251833 9517.64 3459.645829 1231.775943 1854.4311 4939.658821 2152.553333 4541.3525 3673.293545 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 β-chaconine CPD-9215 2 Yamogenin;Ophiopogonin C08919;C17038
M748T305 3.818124608 0.002647326 0.004329004 0.031086261 0.037313859 0.972222222 0.833333333 1 1.922886204 Vv:V_S 0.240579978 0.170096781 up 14764 M748T305 748.2614243 748.2576372 748.2651429 304.5105 298.016 306.64 16 16 8202 17509.12787 16187.96453 26092.91286 5331.8408 12256.608 10071.30943 8818.555429 6512.463333 9823.295455 5479.897765 6482.477167 5804.585833 6896.968599 9680.141 3817.842823 1108.358798 4022.753 2224.38409 1897.023333 9288.286111 3761.642181 3016.903734 3403.030596 1133.027163 3436.193662 4128.726974 50 1 58 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M749T337 2.308701681 0.003721342 0.002164502 0.037847591 0.026073824 1 1 1 1.586761579 Vv:V_S 0.266051799 0.272328717 up 14767 M749T337 748.8641193 748.8577974 748.8678694 336.5355 332.133 338.762 20 20 1644 4163.482556 3093.96 4828.757923 4218.837857 2792.390405 3014.746216 3017.506294 2445.808333 4970.370737 5353.9 5119.962524 3539.835 4444.8425 4715.3925 839.776 2205.154037 2695.84848 1368.354277 823.0125 1668.084706 6047.028 7089.83275 5677.191066 3281.279412 7464.828696 8296 [M+H]+ 747.847 78 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M751T417 5.058487233 0.000703738 0.002164502 0.015523052 0.026073824 1 1 1 2.253549476 Vv:V_S 0.290718342 0.25873758 up 14784 M751T417 751.3577104 751.3550518 751.3606188 416.628 415.823 417.958 13 13 5468 5917.069565 7002.461333 8364.315789 18223.6315 13550.382 4035.292643 4938.63125 2364.908 3068.539467 3029.763636 4294.129412 2509.024 2195.528533 3323.866667 1546.933289 1878.398754 2100.92207 1285.569004 1123.025663 1859.095505 4768.627457 4213.527603 3147.488211 1153.526367 2305.639598 2442.163925 14 1 22 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M753T317 0.386829002 0.001196952 0.004329004 0.020417938 0.037313859 0.972222222 0.833333333 1 1.729419761 Vv:V_S 0.224102109 3.18E-08 down 14793 M753T317 753.2129278 753.2091262 753.221376 317.04 315.334 320.196 15 15 6835 6030.3122 8038.913333 16917.88 6833.36 5192.675 6657.483368 7699.787692 13646.20642 11623.03637 11943.45521 15130.75556 17028.68491 11700.32932 13254.06659 12674.42979 12970.62485 27022.74455 9910.741545 7368.493355 12643.33633 19551.36682 32863.13666 8115.756317 18445.94471 7081.116531 13672.65217 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M757T313 0.041386721 0.001478433 0.002164502 0.023044077 0.026073824 1 1 1 2.681233843 Vv:V_S 0.661887124 1.09E-08 down 14809 M757T313 757.1960433 757.1920212 757.2024845 312.862 306.498 322.787 14 14 210460 89487.35144 47230.93933 59583.80545 51539.24087 62716.55685 32903.98407 38963.288 143265.8983 355656.6472 478342.0597 491922.971 146375.025 134027.9496 449795.2292 423325.1286 161508.7179 267094.5081 109948.8666 80013.11282 2471022.316 42586.22105 19408.662 20029.45065 15501.1728 22336.78398 23834.98835 [M+CH3COO+2H]+ 696.157 36 13 194 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M757T40 0.259132814 0.001666229 0.002164502 0.024395828 0.026073824 1 1 1 1.457967482 Vv:V_S 0.186567713 0.134388498 down 14803 M757T40 756.5511167 756.5450692 756.5565567 39.896 36.778 43.356 23 23 310841 12172.39222 11199.04247 2687.361667 3970.962 3617.391135 6343.4025 18265.215 12974.89665 18305.67544 12718.18462 14654.63544 13765.40462 13387.68158 10073.03695 24064.40615 11529.31118 35268.86316 24986.3775 22323.616 12069.42684 150650.3667 419700.0809 353949.2433 215222.1402 506798.3265 236254.6277 [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 - -
M758T312 0.059852427 0.005261755 0.002164502 0.045554092 0.026073824 1 1 1 2.387289053 Vv:V_S 0.732921718 0.208906079 down 14812 M758T312 758.1992651 758.191673 758.2013489 312.1745 304.375 320.787 18 15 52017 44417.56428 25846.00189 36619.42682 27870.06036 30743.86127 19003.02544 28723.026 24868.20338 43746.976 197109.53 198222.9562 117360.7181 60124.82824 190511.4022 180685.7021 29826.92286 50676.46373 22339.99042 42307.8859 651523.4414 21613.08942 5496.68325 3977.61 14711.75415 9543.246666 14175.41926 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 0.275005839 0.006100079 0.015151515 0.049978136 0.078198579 0.916666667 0.694444444 1 1.401249671 Vv:V_S 0.195905707 0.12366091 down 14811 M758T39 757.5540809 757.5440968 757.5566267 39.286 36.778 43.356 23 23 123460 6796.088 3933.291375 993.8444757 1907.821875 1230.72 2378.5725 10744.146 6655.181455 8439.1502 7117.454118 6963.235397 6123.502941 6474.153846 6207.063077 11389.07538 5392.774091 9014.252067 12260.34222 12107.6655 2952.589091 77387.40706 180346.8847 154401.6608 102939.3109 216557.2707 119493.6986 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 - -
M759T41_1 0.223971889 0.004502369 0.008658009 0.042246091 0.055991313 0.944444444 0.777777778 1 2.096358584 Vv:V_S 0.29061114 0.169855689 down 14814 M759T41_1 758.5662102 758.5623671 758.5729148 40.581 36.361 43.356 23 23 75152 27203.42778 7015.981304 3773.678125 1994.333333 1498.39258 2446.99275 14079.69295 9545.929412 12314.43272 8326.988182 9936.14 8509.242353 8352.082941 4506.854057 27624.15 11763.03345 39771.15704 31297.29158 21553.12211 15905.808 56346.09167 111030.6778 140423.57 60257.24444 142171.0265 75666.71819 [1496][M]+ 10 2 124 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine C04873
M759T503 0.323974688 1.15E-05 0.002164502 0.003099433 0.026073824 1 1 1 1.602093722 Vv:V_S 0.215390021 2.14E-08 down 14817 M759T503 759.0458815 759.0425392 759.0475832 502.569 500.284 504.047 19 19 3332 5804.755636 2651.373643 4747.091412 4264.201765 3712.170364 5050.608 3183.730154 4093.329857 4672.918133 3357.485714 3589.248 3460.851643 2134.000769 3049.551643 7982.910143 5963.432 9277.616133 6311.471429 5097.783385 10604.04916 8845.361121 4544.568715 735.3968906 2533.232955 683.3586324 1073.376362 [1498][M]+ 142 6 42 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M75T176 4.067962701 0.001074092 0.004329004 0.019100254 0.037313859 0.972222222 0.833333333 1 1.635728386 Vv:V_S 0.869187411 0.27620843 up 33 M75T176 74.93005378 74.92872527 74.93098042 176.4525 169.789 178.992 14 13 1537 2675.4388 2013.861429 812.6727273 1698.152941 3054.492 1459.873333 6912.026 1577.271333 1771.008665 450.4802704 357.5423717 1939.698425 3977.488926 0 3211.439 1766.072 1463.958462 2868.30839 5568.267818 2883.668471 1228.411341 0 186.8631083 0 0 0 [M+Na]+ 51.9403 [M+H]+ 73.9223 9 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 Cr3+ CR+3 5 Chromium;Chromium;Chromium;Chromium;Chromium C06268;C19161;C19368;C20294;C20295
M75T260 0.285817262 0.004759463 0.008658009 0.043519656 0.055991313 0.944444444 0.75 1 1.681716886 Vv:V_S 0.235366146 0.161425238 down 35 M75T260 75.05461766 75.05403902 75.05546009 259.987 257.124 263.529 13 13 3655 3415.833143 1119.354561 386.0788836 740.2425728 1416.703869 985.6870815 4209.64425 3400.82 3822.170714 3088.2775 4521.082818 2009.691999 3071.887714 4217.263636 5813.513375 6426.340667 4524.085 2119.005798 1656.84743 4119.721539 293.7614708 137.5437927 17325.10389 0 3190.197857 7549.08 42 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 3 Acetylhydrazine;N-Nitrosodimethylamine;N-Methylurea C07447;C14704;C16363
M760T41_1 0.218318145 0.004910807 0.015151515 0.04411698 0.078198579 0.916666667 0.722222222 1 2.20891938 Vv:V_S 0.307990087 0.232737273 down 14820 M760T41_1 759.570103 759.5687453 759.5788196 40.581 37.888 43.919 17 17 29165 13856.41975 2266.168 924.2934641 722.8517957 659.2554462 1016.985499 5085.612 3803.411333 4560.2568 2281.534072 3557.738938 4069 2086.275337 2426.553545 8722.379833 3712.108 18766.216 17819.352 12647.89412 7721.795 17493.841 40542.10921 56617.8 23113.9336 57288.2 29684.749 [1496][M+1]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 1 1-palmitoyl-2-linoleoyl-phosphatidylcholine CPD-8158 0 - -
M760T503 0.350459038 0.000121259 0.002164502 0.006724701 0.026073824 1 1 1 1.239419828 Vv:V_S 0.450546988 2.50E-08 down 14822 M760T503 760.0486156 760.0442343 760.0511058 502.7105 500.284 504.445 18 18 1666 2816.1068 1656.6702 2056.176 1341.761143 2458.49325 2722.455214 340.8192 1955.389455 2341.646385 1785.2025 1600.978643 1160.272222 808.0986023 1445.805 3753.4068 2955.886889 4663.297692 4159.311846 2813.329714 4999.846667 3677.509878 1380.05615 341.2633714 826.9022217 28.71994851 537.571521 [1498][M+1]+ 142 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M761T379 7.257417745 0.00018613 0.002164502 0.008045338 0.026073824 1 1 1 2.464443916 Vv:V_S 0.106347818 7.40E-07 up 14833 M761T379 761.2599995 761.258231 761.2646656 379.17 377.823 380.147 13 13 5977 5918.71875 19927.254 25963.1772 12348.72907 11766.777 9104.0848 6379.137 6973.963333 6919.427041 6146.2446 5210.784706 5845.575882 6036.649474 4978.531929 1201.464285 1637.747447 3436.560997 3561.191072 1365.510457 3359.251144 2718.48175 1352.5774 5289.949745 827.8635101 4519.201859 2827.102295 97 2 15 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M761T495 3.334909566 0.000642712 0.002164502 0.014904083 0.026073824 1 1 1 1.673864474 Vv:V_S 0.346443134 0.095654493 up 14832 M761T495 761.2285801 761.2260707 761.2313971 495.2405 493.753 498.065 18 18 17671 12587.86 14503.23409 21451.12842 6567.218278 9213.880077 13724.64858 27859.59474 15624.9933 13695.64463 13526.01395 14766.36525 20629.63485 30126.84736 14294.41365 5074.936087 6478.373333 8251.832063 5922.8736 3880.431122 6621.153857 36202.08 42555.70274 20282.90733 53339.41818 67334.11682 52760.50901 144 4 499 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M762T503 4.868585335 0.000646106 0.004329004 0.014923906 0.037313859 0.972222222 0.833333333 1 1.899167981 Vv:V_S 0.163332703 0.105024277 up 14838 M762T503 762.3497645 762.3433099 762.3536507 503.0085 500.658 508.204 16 16 2392 17306.13598 5294.305882 8972.717526 10732.92583 4005.452208 5136.586381 4889.873733 5298.472316 4451.514 3925.110467 3205.817235 3830.328 3337.650875 4311.1824 711.0391388 1350.136062 1309.721213 726.6275787 1514.470941 3737.989962 980.9714571 856.6627054 464.6748914 517.8411756 290.3974071 596.5683594 142 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M765T335 2.335476137 0.000791244 0.002164502 0.01635388 0.026073824 1 1 1 1.521488887 Vv:V_S 0.448424286 1.03E-08 up 14848 M765T335 764.7353664 764.7311272 764.7381149 334.8555 326.302 340.02 32 26 2831 14817.63215 15664.87426 13147.992 20010.64186 18408.95308 17384.40067 12055.2784 24195.8314 26074.90766 15582.87383 9786.097813 9477.548231 21080.09867 7912.08 20317.71875 23099.86544 16266.65862 10189.08 14172.16 10214.0887 21665.1471 16772.53967 17893.63333 10344.86667 15610.29474 23753.60682 [1505][M]+ [M-2H+3K]+ 649.871 78 1 34 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M765T468 0.359988164 0.004808792 0.015151515 0.043725416 0.078198579 0.916666667 0.707638889 1 1.717016618 Vv:V_S 0.398928548 0.057361388 down 14852 M765T468 765.1022773 765.0955171 765.1085107 468.346 460.797 470.234 17 17 2293 3409.781236 2684.975309 3032.3008 4033.658 4659.440273 6633.568174 3383.058667 7064.09225 8160.34511 5674.2 9400.774167 5637.598258 2504.56728 4969.996154 3674.791 1886.66 3931.883333 3859.937421 2837.881333 1614.17 3128.55849 2764.608 1965.56112 1822.293 2196.841818 1772.080927 [M+K]+ 726.137 [M+Na]+ 742.116 37 1 26 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M769T441 4.741713278 0.000181359 0.002164502 0.007926516 0.026073824 1 1 1 2.237851237 Vv:V_S 0.295856699 0.252024155 up 14871 M769T441 769.3691043 769.36259 769.3730722 440.784 423.237 442.864 13 13 1908 9020.360444 8393.50575 6519.8815 8886.194286 6119.4548 2673.978125 3936.728842 5172.637607 4990.234332 5288.981774 1996.664571 3644.767412 3536.911533 5756.788574 1719.408453 1940.348429 1761.28938 740.02827 544.5689392 1816.511667 1684.957743 5419.7382 2011.667223 1211.714559 2054.46175 2995.272844 96 1 14 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M773T40 0.266174606 0.001528559 0.004329004 0.023296368 0.037313859 0.972222222 0.846527778 1 1.530767186 Vv:V_S 0.273435546 5.42E-08 down 14882 M773T40 772.5438098 772.535144 772.5496962 39.697 37.262 43.356 22 22 15201 1265.611809 2626.029 985.1389974 1643.988571 1870.0242 2290.806667 2380.119 1812.3588 1363.743679 2542.271111 3266.662 2920.882857 2713.665 1837.55 5551.855 3398.762572 5108.667857 9259.967143 5287.0092 2022.75 12032.352 20601.01275 23851.44667 21452.992 28854.23235 26194.15493 [M+H]+ 771.537 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M777T355 2.763119918 0.001359488 0.002164502 0.022107192 0.026073824 1 1 1 1.415100141 Vv:V_S 0.187457791 0.118135284 up 14908 M777T355 777.2569632 777.2506511 777.2594489 354.736 352.171 355.807 13 13 8225 7217.509154 9967.430952 10686.48882 4946.37 6585.845005 5437.705 5142.571789 5089.344 6174.45317 5191.164308 3846.4 5892.044025 5068.224828 3317.414737 2663.40495 1835.499663 2634.022222 4297.971059 1155.312135 4335.3318 5252.907661 3927.922745 24875.68158 1132.187012 37559.24586 21323.91762 49 1 12 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M779T40 0.187631326 0.000379239 0.002164502 0.011345315 0.026073824 1 1 1 1.421229606 Vv:V_S 0.195977757 0.107848464 down 14914 M779T40 778.535362 778.5307394 778.5407314 40.1275 38.428 44.66 20 20 189096 1244.5576 1954.0728 820.6318273 982.0269501 1294.729694 987.7989449 9285.3668 7112.807143 8681.415 7329.96 6732.425 7254.093 5077.725 5185.882625 5456.442857 2305.195 11712.5275 5835.071825 4014.354703 2823.360825 89327.67575 292644.1519 314399.7783 258383.7754 277725.1501 207039.2186 [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 - -
M77T232 0.450664617 0.001495664 0.004329004 0.023107119 0.037313859 0.972222222 0.833333333 1 1.554878574 Vv:V_S 0.137222494 0.125308204 down 39 M77T232 77.01586138 77.01511849 77.01683386 232.48 227.154 246.421 17 16 1805 3675.474 2389.028571 3681.897214 2207.2542 3986.252308 1661.0433 5034.543467 3309.042429 3502.601375 3766.975 3516.4915 3575.50923 3304.1625 3648.576 6764.391724 6123.100005 6051.3 3064.381765 7002.116667 5739.552 4533.584209 4800.427847 3783.873764 5340.767195 2667.244434 2785.490251 106 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Allyl C19316
M781T40 0.092885904 0.00010544 0.002164502 0.006260912 0.026073824 1 1 1 2.209639104 Vv:V_S 0.303320698 0.265428982 down 14925 M781T40 780.5506658 780.5472542 780.5548887 40.147 37.888 44.106 21 21 140569 2964.392 2419.864526 573.6571178 1008.474326 1674.215942 1730.69933 12369.21577 5876.782667 6978.7874 7471.332857 5152.62 6419.678125 7224.42 5305.4775 15761.08857 4702.216364 36717.37125 20113.69412 10398.92495 10264.8 64507.17867 186890.0573 285463.7318 172276.0505 240158.9591 147195.559 [1516][M+2]+ 10 4 376 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M782T41 0.128342086 0.000109586 0.002164502 0.006346787 0.026073824 1 1 1 1.954796979 Vv:V_S 0.379219926 0.08240183 down 14930 M782T41 781.5553156 781.5533918 781.5586063 40.798 37.888 44.106 13 13 63172 1388.934326 833.8665619 550.8260765 668.2933044 1077.584178 1396.704427 5718.215833 3668.581257 2967.1248 3165.08 2227.171876 2116.581992 2445.418651 2024.391883 6976.174 3164.384841 16057.558 11774.14 4939.483063 5375.473333 28634.86667 72726.3537 121586.6019 73042.92225 91023.547 66546.921 [1516][M+3]+ 10 0 0 FALSE FALSE 0 0 1 0 - - - - - - 3 1-linoleoyl-2-α-linolenoyl-phosphatidylcholine;1-α-linolenoyl-2-linoleoyl-phosphatidylcholine;1-palmitoyl-2-linoleoyl-phosphatidylcholine CPD-8093;CPD-8090;CPD-8158 0 - -
M783T39 0.151025554 0.001793617 0.002164502 0.025247665 0.026073824 1 1 1 2.112336694 Vv:V_S 0.19582873 3.56E-09 down 14932 M783T39 782.5652918 782.5556836 782.5689956 39.117 36.238 43.356 22 22 102889 5853.331 8542.6 553.3305037 2449.645833 2167.9654 3610.24 12584.69794 12152.86429 10851.85981 8893.644444 8236.818889 9376.444444 8656.786417 6477.306425 30941.55429 10365.3584 46253.99667 32680.68199 23001.51111 14199.93667 117611.272 204826.5039 256111.6761 123159.1937 143024.0359 130680.1095 [M+Na]+ 759.58 8 7 295 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M784T40 0.144676871 0.000390582 0.002164502 0.01148017 0.026073824 1 1 1 1.994837245 Vv:V_S 0.273941283 0.254332545 down 14936 M784T40 783.5696374 783.5605328 783.5738438 39.8635 35.708 43.356 20 20 47874 2346.041765 3391.279667 554.2569728 2068.518456 992.6328125 2512.400285 4914.954545 4247.826364 4551.126727 4449.224615 3606.988917 4195.695 1499.6 3254.89689 12554.45692 3928.125385 19970.18605 12945.35778 8300.712308 7233.35625 53940.66464 101591.3551 120959.3133 54952.73824 65015.04845 55086.10346 [M+NH4]+ 765.543 10 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M785T37 0.217288829 0.005974865 0.008658009 0.049268779 0.055991313 0.944444444 0.777777778 1 1.731678613 Vv:V_S 0.169395555 0.112472255 down 14939 M785T37 784.5768155 784.5729167 784.5839383 36.588 34.675 56.273 27 26 104659 8118.712 25093.28571 3501.321 8179.4875 5257.469333 12409.218 14675.71886 12405.05458 16305.22764 11070.66786 12955.9 10451.35 9956.343273 11674.47185 68743.5925 24178.19636 32729.10667 50131.24444 51350.76477 8468.005 73313.01316 154515.5402 262241.3809 122601.7039 163197.5625 155237.1825 [1518][M]+ 60 11 552 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M793T374 3.447839581 0.000760208 0.002164502 0.016172609 0.026073824 1 1 1 1.694194982 Vv:V_S 0.314405035 1.54E-07 up 14979 M793T374 793.2867623 793.281099 793.2911764 373.8745 363.531 377.287 18 18 7177 7817.306047 7946.557714 11358.56348 4018.6452 5399.706 4737.989632 7425.3431 5717.562286 4874.733412 8865.071056 11680.28522 6484.473684 6056.646923 9708.201148 982.0192502 1503.445276 805.2613636 493.5904541 451.4689087 1944.857649 14003.92414 4980.40254 36985.6305 6240.792755 26136.92053 28957.81622 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 - -
M795T252 0.111103756 0.000911409 0.008658009 0.017469854 0.055991313 0.944444444 0.777777778 1 2.689441836 Vv:V_S 0.217856599 0.062849983 down 14988 M795T252 795.2300635 795.227338 795.2341937 251.9575 249.172 265.853 18 13 4843 2638.306992 357.8636518 601.4683983 629.0271683 2119.543939 1175.376569 5049.976909 5753.067261 5941.656263 7154.904273 6507.642429 9124.765571 8201.771739 8311.436791 12423.26912 15640.86 10757.37353 8090.47875 1338.961622 20205.82853 3127.239583 6422.702315 3300.120392 4039.090446 2685.129766 2702.758752 100 1 40 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M796T459 2.442762571 0.004539052 0.004329004 0.042488562 0.037313859 0.972222222 0.833333333 1 1.62842006 Vv:V_S 0.500696756 9.50E-08 up 14992 M796T459 796.2700766 796.2652892 796.2773384 458.883 437.257 461.515 20 19 1763 6373.92 3875.034146 7009.311111 2631.144905 2824.955538 5330.507368 8179.396366 5090.722 3692.012 2445.014867 2171.25 4318.833913 3842.744769 1758.699 2959.632 2443.644286 4377.087273 3679.775625 1052.481018 2504.892863 3659.051404 2578.543075 2057.523535 3679.336667 1608.630806 1279.273333 [1524][M]+ [M+NH4]+ 778.236 80 1 51 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M797T40 0.14247876 0.000446976 0.002164502 0.012307013 0.026073824 1 1 1 2.331053558 Vv:V_S 0.164781612 0.154348284 down 14993 M797T40 796.5417818 796.5364101 796.5459134 39.8235 37.755 43.356 14 14 8520 1424.375696 174.7078743 348.1254774 449.3477522 1208.156 832.4444987 2200.205 1609.874 2484.995286 1721.493229 1664.4862 1893.974991 1926.98 1566.809 7358.606667 7346.677299 2640.514936 3183.034604 4364.625667 2211.328442 9626.808333 8500.841268 20509.57714 12913.62273 16245.78214 17906.569 [M+Na]+ 773.55 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M797T459 3.064305263 0.003796916 0.008658009 0.038208158 0.055991313 0.944444444 0.75 1 1.785366167 Vv:V_S 0.817260107 0.200068224 up 14996 M797T459 797.271668 797.2646515 797.2768937 459.3525 456.672 461.519 14 14 918 2500.575 1221.83 2765.989571 1042.506038 854.2558594 2834.805615 5285.999065 1647.482455 1880.109 820.3598889 720 2379.579529 1444.99086 464.8804408 1492.641467 882.7285418 1023.23479 1920.03871 461.6290667 1219.829419 1826.244084 1509.672762 540.7460327 1185.551453 371.3074036 1731.191254 [1524][M+1]+ 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M799T398 0.132659023 0.003291545 0.008658009 0.03497709 0.055991313 0.944444444 0.75 1 2.440482122 Vv:V_S 0.485394323 0.191737618 down 15007 M799T398 799.1993487 799.191696 799.2044924 397.59 380.967 412.115 15 13 2733 662.6844177 1358.98298 1835.398324 420.8967285 439.6178676 829.040972 4458.46875 5317.68962 6349.401241 3230.81 4406.412425 6260.66925 8110.458229 12626.75956 7083.847059 6746.562 3710.379 12359.05298 1316.809409 22683.23077 4598.180806 4276.765263 8227.645285 8211.772857 3777.481842 6001.157895 [M+3Na-2H]+ 732.235 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M803T466 4.53423967 0.000256155 0.002164502 0.009352843 0.026073824 1 1 1 1.871876873 Vv:V_S 0.355494485 0.146468975 up 15031 M803T466 803.1835421 803.1811769 803.1863556 466.1735 445.946 469.557 34 26 58170 33429.43229 45293.37143 62741.4861 18176.5875 18821.88 38003.43742 143801.8099 98913.6084 59201.28011 81055.5368 45897.99567 58325.12695 104225.6856 95835.00667 12021.05395 14328.04714 16959.04737 12759.11456 8019.699444 11280.67647 264341.6733 370155.0353 196135.8812 256424.2128 351396.0109 250446.5857 [1531][M]+ [M+K]+ 764.22 64 13 159 TRUE FALSE 0 0 1 0 - - - - - - 1 FAD FAD 1 FAD C00016
M804T466 3.179336648 0.0002967 0.004329004 0.009938175 0.037313859 0.972222222 0.833333333 1 1.462479186 Vv:V_S 0.366737949 2.37E-08 up 15039 M804T466 804.1863446 804.1825653 804.1906584 466.2085 446.566 469.557 32 25 21426 15332.33869 15634.571 22271.83524 6587.52325 10573.82538 13418.17687 55238.6699 22148.15855 22663.19772 28735.14063 28297.8168 22537.21388 34555.07653 21235.11767 5201.910304 4512.98 6785.347605 5047.013053 2502.520313 4600.358071 88138.1625 116717.3735 64507.85055 86829.3561 123067.2705 81480.174 [1531][M+1]+ 64 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M805T399 2.079385428 0.004463218 0.004329004 0.042080235 0.037313859 0.972222222 0.888888889 1 1.409492363 Vv:V_S 0.300253254 0.058563799 up 15042 M805T399 805.0430932 805.0409916 805.0515322 398.6835 395.947 400.155 24 24 9569 9579.124 4999.6525 5900.169091 10168.87117 10176.24455 10566.57025 7935.79125 6166.6332 5896.785455 8284.716636 7440.539909 11606.718 13170.75 10096.37571 6794.7 5634.293 2334.084302 4570.8492 7021.0305 4357.37 12991.44636 28427.61333 10825.14462 27206.27875 10914.11579 25973.38333 [M+K]+ 766.081 [M+Na]+ 782.061 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M805T460 2.686965836 0.004845551 0.002164502 0.043862144 0.026073824 1 1 1 1.026217827 Vv:V_S 0.059616915 0.031232031 up 15043 M805T460 805.1981059 805.1945505 805.2039258 460.138 441.276 464.759 38 24 47986 9813.331176 19058.46 30544.668 12232.64951 9430.542603 11031.42819 56305.21053 54156.44829 56520.9456 54206.11 50532.78722 54521.96286 50358.3795 45271.28247 5477.382857 4682.640015 6647.661176 4895.769412 3310.544368 6466.091156 144027.559 199595.6916 96326.43222 188997.2084 132652.9593 132468.7225 [1534][M]+ [M+K]+ 766.235 54 7 81 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 Alphazurine C20336
M806T460 2.573630494 0.000236184 0.002164502 0.00909631 0.026073824 1 1 1 1.087728779 Vv:V_S 0.190676557 0.150281025 up 15049 M806T460 806.2015632 806.1969471 806.2045497 460.034 441.276 463.449 33 22 13955 4633.162105 5707.411158 7170.728842 4135.310774 4083.962413 8336.974059 18277.72917 26589.21863 20077.53567 18863.84889 15259.7375 19481.81381 16796.71755 14073.77045 2441.137809 1535.140588 1786.3832 2048.296364 1019.640157 2678.215263 46845.37565 65010.0705 44641.36303 60572.03388 39407.70368 46687.98667 [1534][M+1]+ 54 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M807T399 2.275494913 0.00178136 0.002164502 0.025215155 0.026073824 1 1 1 1.522422031 Vv:V_S 0.185188943 3.85E-08 up 15051 M807T399 807.0362632 807.0283177 807.0400802 398.655 395.503 401.578 25 25 10936 13124.26667 6739.16 7249.4672 15213.93333 12223.92385 11602.01857 12864.09136 9756.866364 10991.884 13183.32733 11609.151 14204.56 17275.59167 11422.95 10348.58222 4811.090491 3839.078571 9774.909273 7360.311333 5669.363636 20138.23091 30807.416 25903.22455 26124.43867 23844.94369 26787.01667 [1536][M]+ [M+2K-H]+ 730.111 18 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M811T251 0.021771882 0.001457376 0.008658009 0.022923581 0.055991313 0.944444444 0.777777778 1 3.088491952 Vv:V_S 0.069294531 0.051390973 down 15065 M811T251 811.2045739 811.2026885 811.2064462 250.736 247.104 252.537 14 14 74442 8966.520233 1767.13634 6889.38 1457.938097 1971.859587 2069.340517 92406.6052 85547.70924 98617.5091 88181.1375 91781.46868 88234.09275 89920.36958 75521.11984 205305.66 169181.2208 166004.3177 108626.0896 3369.927647 329370.7742 1234.531 2731.345816 2051.097341 3796.161379 1354.362466 1175.705927 [M+Na]+ 788.215 68 12 245 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M811T265 0.028411569 0.002980278 0.008658009 0.033118269 0.055991313 0.944444444 0.777777778 1 3.007220342 Vv:V_S 0.393046712 0.142085851 down 15064 M811T265 811.2047041 811.2019789 811.2075174 264.527 262.754 265.225 15 15 121483 12099.14064 636.3831916 13829.61333 2272.236237 1399.95338 1255.258703 47437.60884 71521.88056 101389.8726 45782.51558 54569.93495 73491.61842 62699.38144 22073.84758 153570.9532 132953.1129 217913.5906 91264.46965 3502.668376 794840.4131 1543.561234 555.8198825 1936.583123 2550.222647 1238.879044 950.0815546 [1538][M]+ [M+Na]+ 788.217 19 3 328 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M811T390 0.0317635 7.70E-05 0.002164502 0.005456922 0.026073824 1 1 1 3.486264793 Vv:V_S 0.288648073 0.284960336 down 15066 M811T390 811.2042983 811.1986499 811.2075222 389.54 375.895 391.647 17 13 15431 622.7843689 851.4201216 3140.763149 365.5230852 488.0927269 713.0560913 7091.408373 4369.432265 4328.60675 6046.365277 6612.189571 7529.867089 3135.118222 7318.285714 26711.84211 40903.029 50142.38958 19396.1325 2747.91 47741.01682 1160.193098 1575.280858 1104.457118 1809.977023 1130.518561 578.2771868 [M+Na]+ 788.215 95 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M812T265 0.031432879 0.00169259 0.008658009 0.024542296 0.055991313 0.944444444 0.75 1 2.980167291 Vv:V_S 0.357024535 0.093628306 down 15069 M812T265 812.2074105 812.2056504 812.2108517 264.52 263.414 265.225 13 13 47385 3311.527778 498.3813705 5587.978947 1123.692 1269.637184 1207.033424 22274.49516 31556.06194 41680.7105 21899.57 25654.36705 38058.57 26272.2383 11019.04527 69917.50489 59840.0075 87564.48453 39114.7708 1808.626456 196337.6631 825.5566661 601.2916885 603.3847961 1056.439287 448.5093689 795.9717948 [1538][M+1]+ 19 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M813T265 0.058678586 0.002986453 0.015151515 0.033131976 0.078198579 0.916666667 0.722222222 1 2.737973747 Vv:V_S 0.397005672 0.063863774 down 15073 M813T265 813.2093135 813.2024471 813.2130871 264.562 259.44 265.414 14 14 15782 2535.305836 340.5709991 1849.597778 998.6226463 1644.626707 1568.30944 5668.119273 11803.20473 14968.206 7347.168889 8681.28625 14314.46118 9894.1146 4570.100006 23110.266 19186.80021 29120.5675 11736.12776 1095.524918 65322.11329 867.4523782 742.2554819 690.9876 4316.172586 1292.555847 1466.078571 [1538][M+2]+ 19 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 7,8-Dihydromethanopterin C05927
M813T372 5.938856496 5.97E-05 0.002164502 0.004946022 0.026073824 1 1 1 2.263452642 Vv:V_S 0.214293576 0.155685247 up 15074 M813T372 813.2754025 813.2683009 813.2800396 371.904 357.444 383.476 22 18 4784 18816.17636 18773.232 28369.4838 19891.48352 27395.76 15981.42014 10215.3381 7340.465053 11242.584 7692.062857 7750.733333 5669.357647 8429.96 9837.241333 1918.308024 2642.123994 2502.194462 3425.477647 2458.348569 7084.2457 3883.854791 2219.697523 3089.726334 1153.218384 1314.530404 2460.907846 3 3 43 TRUE FALSE 0 0 1 0 - - - - - - 0 - - 1 5-Methyl-5,6,7,8-tetrahydromethanopterin C04488
M813T401 0.010068531 0.000262817 0.002164502 0.009439411 0.026073824 1 1 1 3.769492128 Vv:V_S 0.157155823 0.094018829 down 15071 M813T401 813.1619707 813.1597096 813.167066 401.313 394.315 404.04 17 16 31849 4625.721 4049.3892 3020.593333 1826.019953 780.5711792 772.1847241 35750.2393 33970.3338 40277.43459 36825.71632 37783.5607 40784.43471 47656.55763 27109.61777 383937.166 67986.97167 135277.8733 38337.41894 16319.60852 912862.1319 4869.469126 3478.257391 6232.852075 5426.470665 2165.25053 3188.51916 [1540][M]+ 98 6 100 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M814T401 0.012571487 0.000104394 0.002164502 0.006231446 0.026073824 1 1 1 3.726807974 Vv:V_S 0.228204946 0.209289472 down 15078 M814T401 814.1643718 814.1591835 814.1666166 401.1 395.595 414.17 14 14 13328 2485.394961 844.52625 1330.013817 821.1209106 536.8168987 183.0061783 27777.66825 25266.93 15250.6116 18474.96323 19112.27458 17278.12536 23570.59714 13816.99286 166247.4748 32140.16 21375.51844 27386.8832 5838.761476 189961.7652 2429.096966 746.4466482 2025.488595 1800.511359 1347.296568 1140.42864 [1540][M+1]+ 98 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Reduced C01080
M819T453 2.501918149 0.002320233 0.002164502 0.028805684 0.026073824 1 1 1 1.208991585 Vv:V_S 0.136837549 0.049554849 up 15102 M819T453 819.2145009 819.2114363 819.2188751 453.0135 433.306 476.312 34 26 114040 31520.44974 58918.356 78247.22 38233.89 33015.261 38327.47358 154693.4265 120932.82 114292.8365 97357.83505 109687.3406 110193.22 128290.4448 131711.477 26928.81692 20735.65 26603.5455 22870.05158 9868.5 13358.4143 334532.1385 559540.3924 145521.4652 176855.2405 197761.424 252476.635 [1543][M]+ [M+K]+ 780.251 29 21 185 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M81T467 2.163408579 0.002054326 0.004329004 0.026933924 0.037313859 0.972222222 0.833333333 1 1.101525932 Vv:V_S 0.296839249 0.263565068 up 47 M81T467 81.03279568 81.03200511 81.03333312 466.897 463.339 480.667 24 23 7177 11263.6 25404.78429 28483.23821 26485.65284 21241.79953 19570.68162 14477.95556 9496.370286 10540.56108 6689.715857 15217.89483 8146.873387 7574.034706 11456.69088 10177.06562 7728.756143 9516.631286 6653.424 7355.827143 11219.09091 9583.926471 5402.357647 2792.543046 6217.627996 4479.5379 3301.084706 [M+Na]+ 58.0431 [M+H]+ 80.0251 64 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M820T453 2.520780728 0.005478481 0.002164502 0.046674277 0.026073824 1 1 1 1.197124719 Vv:V_S 0.147693652 0.003818929 up 15105 M820T453 820.2173414 820.2141155 820.2204802 453.1125 447.157 455.151 26 26 39272 11467.25474 22465.38 30079.34667 14252.97742 10749.2572 14895.85152 52642.224 46081.282 37016.80515 34158.948 33418.89405 40583.34 43593.22363 45011.02118 8722.421053 8710.288333 9954.375 10008.57276 3914.166316 5123.25863 105715.8384 196687.9405 48506.51937 64716.96238 69867.7856 82214.72 [1543][M+1]+ 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M821T453 2.52874737 0.001708948 0.002164502 0.024662472 0.026073824 1 1 1 1.187679813 Vv:V_S 0.08573974 0.058819135 up 15108 M821T453 821.2163035 821.2138692 821.2195831 453.019 439.249 455.151 27 26 19113 5156.240625 11360.12714 13497.925 7339.024 6731.3686 7453.633611 24695.1153 23033.902 20589.76371 17506.2315 21224.86471 20959.60737 22136.15635 21134.767 3876.602105 3781.82 3936.939412 4479.416471 2330.0105 2354.511765 57259.93 93177.52227 26874.63882 33570.16727 34472.46688 44699.555 [1543][M+2]+ 29 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Rindoside C17919
M822T453 2.335728597 0.002458888 0.004329004 0.029895022 0.037313859 0.972222222 0.833333333 1 1.160471861 Vv:V_S 0.150908529 0.064151194 up 15111 M822T453 822.2179152 822.2116715 822.2205259 452.826 446.566 454.884 21 21 6926 2010.953674 4769.833849 4259.862258 2504.479586 2837.276053 2332.285714 9926.1 7415.011471 7574.114059 7408.63125 6046.361143 6526.864286 6721.242308 6265.423333 2310.678 1500.178002 1226.365 1180.556588 672.3086297 1236.419193 17247.26182 31241.35091 7779.956667 9451.569167 10455.34 15080.71263 [1543][M+3]+ 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M827T250 0.014842373 0.002918768 0.015151515 0.032744235 0.078198579 0.916666667 0.666666667 1 3.300385847 Vv:V_S 0.477526903 5.02E-08 down 15125 M827T250 827.1783003 827.1691521 827.1797588 250.1365 247.784 252.207 14 14 23306 2652.404167 550.5583801 4210.829565 713.0831982 2068.025095 1090.617691 5291.136667 42746.36118 62001.79826 56522.71156 67604.6052 49118.7171 36007.7604 83119.64616 76511.15 71629.73355 42745.9 62555.40065 535.8890909 108670.5725 1881.428691 1344.401194 1583.539753 3366.775312 1033.410151 2444.754501 [1546][M]+ [M+K]+ 788.215 68 6 93 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M827T265 0.017589777 0.000200293 0.002164502 0.008380235 0.026073824 1 1 1 3.511150187 Vv:V_S 0.478277555 0.066999344 down 15127 M827T265 827.178555 827.1731165 827.1796709 264.527 263.414 265.225 13 13 32236 4112.101235 477.8701622 5825.508 913.8670959 734.1690997 1786.053812 10972.14618 37207.39389 70210.42311 33896.43053 45141.22 44961.82895 24380.06658 28371.71017 62142.93268 69967.44247 55808.21547 55586.28135 2169.486217 157406.5214 1240.258934 419.4928536 2273.735246 977.1123336 571.7903282 1459.718971 [1548][M]+ [M+K]+ 788.217 19 5 119 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M827T377 0.019679583 0.000199841 0.004329004 0.008380235 0.037313859 0.972222222 0.874305556 1 3.440656926 Vv:V_S 0.359146809 0.077971649 down 15128 M827T377 827.1785847 827.1747509 827.1806307 377.287 376.146 379.296 13 13 42737 875.368515 636.2986176 1356.202222 225.3484192 0 416.9787228 13583.48084 15594.26667 17595.86495 16193.104 14470.50726 18386.751 23950.9913 32997.37529 93223.9595 41492.37505 72981.56355 84511.53 3794.261538 196084.785 1157.229973 437.6202698 1318.28196 622.8093658 1063.536197 1264.183767 3 7 152 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M827T38 0.271263745 0.002715318 0.008658009 0.031413597 0.055991313 0.944444444 0.777777778 1 1.841845099 Vv:V_S 0.243769246 1.93E-08 down 15121 M827T38 826.5875339 826.5799059 826.5914836 37.506 35.294 41.79 22 22 15610 826.348027 5727.769714 1235.56 1115.387 902.3045471 2000.768 2769.485714 1534.106372 1620.19 2197.692 2323.191667 1385.031655 2186.352 2553.136667 10111.523 3352.365 4796.248 7297.824286 8658.393125 2179.31 6894.558 13212.23138 30390.53333 14418.68909 16389.08667 19689.91522 [1545][M]+ 8 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M828T251 0.013474221 0.000236533 0.002164502 0.00909631 0.026073824 1 1 1 3.63273657 Vv:V_S 0.524592962 4.60E-08 down 15134 M828T251 828.1818557 828.1796207 828.1852006 250.9835 249.008 251.988 14 14 11424 1295.590417 124.8600167 1959.335107 470.2770555 498.1880385 224.4449251 835.6958 18274.0512 27436.89791 25575.40691 28964.3064 22758.22248 14175.7991 38922.8735 33978.215 33741.512 18602.49143 28361.78065 724.6537117 51447.01082 936.4837261 930.4358718 297.5460012 1922.734641 518.533609 1158.081174 [1546][M+1]+ 68 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M828T391 0.022886174 0.000477749 0.004329004 0.012601625 0.037313859 0.972222222 0.833333333 1 3.553233081 Vv:V_S 0.390861779 0.114278825 down 15132 M828T391 828.180478 828.176864 828.1838308 390.727 388.686 403.307 14 13 20941 1490.818101 210.6760254 3052.9875 221.0309753 149.9147797 169.9319356 8034.7776 10711.56777 9753.086368 10508.15388 11854.91192 12779.47471 21202.20233 20553.225 54954.63158 50248.18389 74396.96937 23181.42343 1456.157492 74038.3165 1412.44602 938.5800953 541.0500145 1187.906799 1841.626244 1200.142794 [1547][M+1]+ 95 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M82T408 2.052499977 0.004227637 0.015151515 0.040608112 0.078198579 0.916666667 0.666666667 1 1.093435417 Vv:V_S 0.848707838 1.44E-08 up 55 M82T408 82.01308445 82.01174795 82.0138017 407.668 396.245 419.088 18 17 5126 5508.708333 2533.601538 2167.911111 5611.44 5328.9685 5680.4947 1363.761231 1213.646637 1740.663 1991.996613 1792.991455 2834.605146 8016.409454 2096.690837 10298.79579 4343.871 3388.765333 8391.5944 7605.002313 3287.11 0 0 11047.9618 23340.45206 16575.36 18700.42667 [M+Na]+ 59.0236 [M+H]+ 81.0055 16 1 2 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M836T468 3.707608341 0.004636657 0.008658009 0.042874115 0.055991313 0.944444444 0.75 1 1.258087999 Vv:V_S 0.728451736 2.88E-07 up 15161 M836T468 836.4004937 836.3926082 836.4038821 467.9825 466.101 477.426 16 16 2392 3126.188354 10288.60293 8005.975368 4622.8806 6521.260385 5021.724444 5728.923529 1873.482667 1293.990152 1788.789605 1011.857143 1306.187846 2761.25 997.3789286 6715.271818 5331.120381 11661.72892 4249.3488 4189.730714 7809.338821 583.7601821 138.4082116 401.7979377 468.7339154 481.2769148 312.7988892 37 2 17 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M839T459 3.730781847 0.00185932 0.004329004 0.025900502 0.037313859 0.972222222 0.833333333 1 1.941099333 Vv:V_S 0.548286877 0.15402923 up 15171 M839T459 839.1806022 839.1769979 839.185346 458.588 456.311 461.697 13 13 1163 982.945 3181.099091 2424.71475 2038.13325 1605.642 2752.396154 3154.903714 1641.160636 2092.695556 1101.937988 994.5933333 1442.707875 1232.048145 312.6413574 1332.757294 796.789375 791.65 709.3353549 447.0293579 918.137429 2296.370737 1573.217786 1109.852692 3803.016461 601.6260681 595.2539795 80 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M841T254 0.025824295 0.00207268 0.008658009 0.027084644 0.055991313 0.944444444 0.777777778 1 3.116316789 Vv:V_S 0.086182645 0.061086315 down 15179 M841T254 841.2155101 841.2132754 841.223494 254.0395 250.374 265.895 24 15 26497 4679.76 362.3987057 1875.661667 636.5344029 515.5881958 382.9737639 27807.31665 27066.52421 31700.75263 27817.28842 31980.49 28477.91778 27743.604 24683.74295 44316.6855 39864.07867 47002.289 29425.59789 805.5222626 133477.0971 1335.990417 908.5661994 709.1290283 2106.830597 663.9281219 606.0832665 [1556][M]+ [M+Na]+ 818.226 52 7 127 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M842T254 0.020265875 0.00152971 0.008658009 0.023296368 0.055991313 0.944444444 0.777777778 1 3.191718134 Vv:V_S 0.15910937 0.091632306 down 15180 M842T254 842.2183072 842.2131199 842.2201082 254.0395 251.412 265.895 20 13 13675 1483.09191 128.9346176 764.5939363 269.0428185 241.6840114 595.4420268 17409.66758 13641.411 15348.42786 12545.22707 15138.60263 12121.06622 10401.19579 11592.18889 24916.36958 15998.75053 36737.63785 12550.6584 460.3582884 59044.628 598.8372134 231.57724 479.5585648 971.2339298 185.7640769 251.9775807 [1556][M+1]+ 52 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M843T236 0.03314202 0.001664319 0.008658009 0.024395828 0.055991313 0.944444444 0.75 1 3.01273973 Vv:V_S 0.46730851 3.78E-08 down 15182 M843T236 843.1727307 843.1675542 843.1754648 236.104 233.395 238.886 15 15 8763 3171.8135 154.3283442 4708.208067 317.4723955 879.7624174 1287.374821 3464.881313 24006.84137 29118.621 33399.44405 34858.09421 26510.5137 21558.774 46767.9915 37408.64 56792.41855 33531.33913 42888.73364 770.6968435 37489.79818 493.171075 466.3347651 558.4933036 1520.793888 664.6808297 623.2437025 [1557][M]+ 39 12 38 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M843T402 0.030622234 0.00027003 0.002164502 0.009448646 0.026073824 1 1 1 3.3406627 Vv:V_S 0.15280561 5.95E-09 down 15183 M843T402 843.1704884 843.1674533 843.1763978 401.855 396.986 402.932 14 14 10252 803.7894694 2054.166853 196.5196828 1470.933228 402.1833134 490.7513533 15064.20491 9835.892308 9385.059152 12658.63214 13724.23132 12246.12609 13550.2125 11885.4 37671.7 28861.01973 10586.90164 13267.44491 2283.931154 76667.91107 4617.479473 3671.85408 1977.786816 808.4314453 1294.45265 1352.943573 98 1 70 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M844T236 0.042932926 0.00416015 0.008658009 0.040260555 0.055991313 0.944444444 0.777777778 1 2.958157719 Vv:V_S 0.471553084 4.17E-08 down 15186 M844T236 844.1761285 844.1732276 844.1780958 236.104 233.395 239.212 13 13 3951 2463.526794 265.6605336 2787.8455 197.3421399 151.0509881 247.5482185 1197.1916 10231.88188 12761.66 15211.67727 15746.238 11577.84333 9257.731765 19709.3919 18515.74182 25514.40927 13797.51 17743.16182 212.250735 17614.3325 871.2490213 713.7602573 548.2485046 1336.543859 400.6381989 199.56213 [1557][M+1]+ 39 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M845T403 2.266927961 0.005077093 0.015151515 0.044747774 0.078198579 0.916666667 0.666666667 1 1.279996078 Vv:V_S 0.296929266 0.166727281 up 15190 M845T403 845.3034739 845.2983707 845.3067213 402.9565 383.823 419.72 30 24 4969 35696.40035 49409.95895 45845.85871 38360.2883 17189.85733 54704.33488 52125.21703 28093.8996 36206.36893 30658.31237 34907.50967 18129.95535 31259.52444 44685.51341 15137.59385 9608.406032 23756.16 16840.49476 10557.69 20643.43722 60361.9349 48568.38438 18335.38821 50918.80578 5885.513391 20014.3626 [M+K]+ 806.339 98 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M847T451 7.151897672 2.21E-05 0.002164502 0.003677091 0.026073824 1 1 1 2.185654739 Vv:V_S 0.142639282 0.006084188 up 15198 M847T451 847.2688618 847.2657465 847.2778517 451.135 434.996 452.534 13 13 3417 4235.946619 1767.917362 6091.222778 1727.342142 2338.038147 2156.305941 8670.332381 9160.04 8020.083273 5940.805053 6009.938947 7552.858684 7349.9625 6783.596667 496.0891616 311.1910077 685.4583381 250.5041791 286.6498916 486.5108236 14469.50839 8256.016781 10827.66667 2511.068286 12895.44935 8119.286769 29 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M849T200 8.774378861 0.000602916 0.002164502 0.014349166 0.026073824 1 1 1 2.571333231 Vv:V_S 0.282318869 0.28028472 up 15204 M849T200 849.3126924 849.3096005 849.3163351 199.992 193.411 211.2 23 22 5126 14597.6916 4439.557818 10655.40714 12057.35114 5320.57175 6981.244375 26179.34541 10396.22739 17364.8652 17582.3 17243.53485 16658.65546 23413.10237 12348.221 945.78 329.8388006 2046.652088 224.051028 277.1148812 1972.309333 21939.57818 24164.9087 45699.79781 27049.69387 14519.51004 18542.2175 46 1 29 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M84T320 5.292670158 0.003586112 0.004329004 0.036854822 0.037313859 0.972222222 0.833333333 1 1.912665121 Vv:V_S 0.070882538 0.012192056 up 79 M84T320 84.08001419 84.0786373 84.08049436 319.725 317.242 322.787 25 25 62023 79391.2325 65303.82375 29993.86914 33529.1727 55013.55 219744.4618 49425.81791 55838.73371 55721.1032 57284.544 58202.076 49224.12943 52209.15923 53234.94857 13344.11345 12586.98667 17044.66036 7029.783005 22629.22308 3831.252857 11627.26144 13781.96538 3269.228889 37470.09 4023.182353 8828.966909 [M+H-2H2O]+ 119.088 25 2 58 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M857T255 0.037606828 0.005778996 0.015151515 0.04822119 0.078198579 0.916666667 0.693055556 1 2.938586669 Vv:V_S 0.459931962 2.31E-08 down 15227 M857T255 857.1879777 857.1804018 857.191146 254.572 251.521 283.291 23 13 10906 2293.002002 543.2773518 930.4452922 678.8947466 325.5784284 4386.526571 3089.928053 13691.14067 23521.70332 20106.89053 22364.47368 16987.417 11006.23067 26738.76063 21992.73584 21927.64116 12117.4975 19516.85842 247.2276683 51874.32429 691.1169016 1464.889236 1106.882964 2097.624278 1166.566285 1070.0896 [1565][M]+ [M+K]+ 818.226 52 6 49 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M85T201 9.26779802 0.000380895 0.002164502 0.011365953 0.026073824 1 1 1 2.675731902 Vv:V_S 1.231642159 7.74E-08 up 83 M85T201 85.00979081 85.00835445 85.01077802 201 193.994 204.337 15 15 5810 3344.306875 3175.688615 15606.05743 8141.215 13892.8287 12602.66517 2987.974 3696.634846 1708.982333 2992.417214 3052.224 2133.697143 18971.22335 2196.555429 8745.624622 6750.58474 1704.805667 1973.48781 2032.464 2035.594737 22512.50864 24709.52393 31256.83203 19888.28612 40820.77564 31911.9577 [M+H]+ 84.0021 99 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M861T320 0.262060441 0.001361472 0.008658009 0.02210887 0.055991313 0.944444444 0.804166667 1 1.981274375 Vv:V_S 0.304752005 0.031430278 down 15233 M861T320 861.2163661 861.2111984 861.2217632 319.64 317.924 322.346 17 17 7860 3797.083636 9785.244444 4910.101875 4683.027778 5012 4268.49 11415.11267 9732.81904 9018.514761 6315.878963 7946.203733 12717.67286 6941.1542 4561.809082 18716.0615 10158.291 32469.71875 14785.34331 4183.2 23668.93039 7648.611359 5354.723399 1962.573613 4722.215385 733.6888733 2446.972778 25 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M865T201 9.471675964 0.000911613 0.002164502 0.017469854 0.026073824 1 1 1 2.349569288 Vv:V_S 0.446009275 7.65E-07 up 15241 M865T201 865.2858679 865.2837603 865.2927995 201.214 192.281 210.138 21 18 7177 8757.843733 2502.385395 6861.925946 4649.890556 4356.66 5861.195714 1232.187158 10031.87054 11223.128 12791.475 16774.01531 15222.7269 13662.48 19348.60789 572.0594421 115.1251628 641.3987926 230.878 43.13910652 667.3545146 5233.029474 27550.66685 65802.69504 36287.21111 37899.03268 58711.7947 [1568][M]+ 99 1 17 FALSE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M867T448 3.610912906 0.001243115 0.002164502 0.020807404 0.026073824 1 1 1 2.073635776 Vv:V_S 0.438340832 0.244999303 up 15248 M867T448 867.2729921 867.2675378 867.2784293 448.199 446.219 453.914 13 13 1184 3185.4222 2593.148667 2421.821053 1225.725429 1308.729732 1006.685714 2412.006235 3031.574684 3546.094041 1620.210032 1851.013182 1175.059667 1400.982448 1095.401818 162.9499512 587.7944946 734.8991667 305.2484319 183.7491455 442.2267253 1154.08669 1089.540612 918.9246897 621.7119141 1865.468118 861.9311167 153 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M86T185 6.170080706 0.000880679 0.002164502 0.017256907 0.026073824 1 1 1 2.725649884 Vv:V_S 0.282993667 0.160473028 up 104 M86T185 86.05921638 86.05872692 86.05972513 185.105 180.019 198.361 17 16 5765 8620.413524 22633.56975 19115.55652 19477.37033 17935.54118 21330.97905 8585.162444 8002.2635 4624.811667 6869.600625 7694.581429 4511.0655 4596.8625 4213.843875 1023.73375 2782.682316 4040.697634 2601.144186 408.5664 3389.173906 6485.584681 6620.01688 6716.762323 5990.486969 6453.459489 6554.310663 [M+H]+ 85.0562 129 1 19 TRUE FALSE 1 score{0.9295}adduct{(M+H-H2O)+}name{(S)-2-aminobutyric acid}labid{S0148} 0 1 1 (S)-2-aminobutyric acid HMDB00452 Organic acids and derivatives C02356 1492-24-6 80283 0 - - 0 - -
M871T313 2.986372404 0.005170846 0.008658009 0.04509914 0.055991313 0.944444444 0.75 1 1.754693425 Vv:V_S 0.811720168 0.221366943 up 15257 M871T313 871.174506 871.1679241 871.1804777 312.8605 310.516 315.235 16 16 9741 26663.60422 14109.65515 9853.672727 9714.96 21349.5 18117.75 25467.18873 25441.30044 7524.209 4395.180842 4406.735426 8313.389538 9569.344615 3068.557083 8204.030769 4392.334442 5700.24 6066.353416 23431.04725 17875.71516 5903.137268 2420.842205 3066.521578 2720.10945 2656.661133 4881.765564 [1572][M]+ 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M873T38 0.165270709 0.001673243 0.008658009 0.024431861 0.055991313 0.944444444 0.833333333 1 2.040250187 Vv:V_S 0.306333847 2.29E-07 down 15261 M873T38 872.6286414 872.6239197 872.6352614 38.31 35.894 42.489 23 23 52653 1073.699915 7301.833333 1411.982918 2725.6455 2745.085 3896.904 5585.9958 3279.211 2088.586655 3472.74 4216.058 2443.4506 2847.912 3606.4 22441.925 6622.4594 12388.135 12990.9 18235.23429 2725.12 13192.10667 33376.835 73648.90875 30519.46838 46337.74429 43521.84375 [1573][M]+ 8 4 304 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M878T504 9.067372403 2.73E-05 0.002164502 0.003837189 0.026073824 1 1 1 2.191458553 Vv:V_S 0.409176003 0.031345971 up 15269 M878T504 878.3969326 878.3925733 878.4010319 503.693 501.669 508.204 13 13 2050 8207.695263 2810.316786 7104.307568 7318.040825 3283.43266 6701.389 3495.126688 2201.903648 1589.939 2380.866133 2243.260444 1177.025455 1624.328727 3882.667364 288.5232939 260.6954041 544.379528 474.209257 402.0893555 926.2774138 437.2277995 593.0163106 23.90763346 298.2666016 111.9052696 342.7372934 84 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 Monoammonium C18610
M87T257 0.116279687 6.60E-06 0.002164502 0.002705119 0.026073824 1 1 1 2.770545618 Vv:V_S 0.65607661 6.17E-08 down 113 M87T257 87.04336541 87.03654027 87.0440028 256.947 229.203 274.478 15 13 2737 3041.6672 15538.03288 15682.43311 15008.68783 16561.28989 11455.22853 1952.188 19781.4681 17367.61945 9836.951429 15355.94501 9750.975 2114.2644 5811.787385 13774.08155 10462.59429 15009.34832 15835.54832 10901.96186 16669.12124 13718.10638 13411.4348 10349.73963 5892.4468 5892.337143 10677.58902 [M+H]+ 86.0406 63 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M881T501 3.499428517 0.000328462 0.002164502 0.01067946 0.026073824 1 1 1 1.586604373 Vv:V_S 0.270369673 6.11E-08 up 15271 M881T501 881.222632 881.2174498 881.2278371 500.691 496.947 502.837 14 14 7518 1218.039574 741.5138809 803.4627686 918.2685784 667.929587 1802.45109 2155.755667 3709.941455 4930.427 4690.847727 3271.026895 2861.685222 4341.76875 3042.7488 466.0421341 317.0968564 367.8789063 347.1462996 268.1832595 1033.097129 20550.178 5711.011071 5617.843333 8083.388444 7972.785462 14374.73655 58 2 51 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M894T508 4.66945512 0.00163846 0.004329004 0.024200225 0.037313859 0.972222222 0.833333333 1 1.533994349 Vv:V_S 0.771822301 1.75E-08 up 15280 M894T508 893.9258069 893.914842 893.9284992 508.224 499.414 512.246 15 14 13328 0 581.3217773 0 878.805427 844.1349511 420.6934117 49317.40895 16491.79 11729.87769 12169.465 10131.34693 16091.22129 19337.6988 3427.1202 471.2301456 134.9433105 518.4690796 87.36199379 111.8990086 280.3722923 15855.615 10389.92948 4516.465714 3505.558667 4778.512462 4690.125714 180 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M908T509 0.170337988 0.005068962 0.008658009 0.044747774 0.055991313 0.944444444 0.777777778 1 1.538039986 Vv:V_S 0.487828237 0.27907838 down 15290 M908T509 907.8993121 907.8959624 907.9045443 508.722 504.935 512.246 15 15 10594 203.7737078 435.991333 57.94528537 659.5862239 211.188115 209.4387113 12482.07726 37857.49682 32145.65486 28756.31514 23905.40286 20318.5164 12853.9125 6711.178571 556.8189195 379.8404297 1612.031848 390.5595016 0 1159.498667 11696.23111 15634.544 10573.80353 5185.906464 7793.231846 8664.551765 [1576][M]+ [M+K]+ 868.94 90 2 49 TRUE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M91T315 0.32414059 0.000266555 0.002164502 0.009439411 0.026073824 1 1 1 1.920654159 Vv:V_S 0.426271363 0.050172816 down 128 M91T315 91.05365651 91.05248111 91.05477152 315.101 313.375 318.097 26 26 8775 7367.3064 14543.622 16237.95304 25814.18857 21142.8126 11402.56133 7554.3 12098.073 21958.36143 20160.24208 28650.09882 18276.00667 8883.732 20447.42 12884.60931 16335.57717 13370.82895 18511.90681 15920.72636 12536.35931 7597.43 26184.0225 9464.078063 14369.204 9793.7375 8708.874286 36 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M923T379 13.80606682 0.00012698 0.002164502 0.00684821 0.026073824 1 1 1 2.757592369 Vv:V_S 0.158533804 7.84E-09 up 15310 M923T379 923.3108011 923.3085102 923.3152197 379.048 376.924 380.967 14 14 6493 10342.69385 26835.37957 41807.27183 19704.77053 19436.5325 6516.631579 9962.688476 6935.506286 6063.798022 6260.592 7131.94 7782.051429 6684.097778 7804.9845 218.0819092 987.7602966 1602.676175 1225.870239 605.3377337 2517.924 931.927887 225.8778076 1515.589549 414.2763062 1063.905402 867.1899414 [M+CH3COO+2H]+ 862.284 3 2 88 TRUE FALSE 0 0 1 0 - - - - - - 1 sirohydrochlorin SIROHYDROCHLORIN 1 Sirohydrochlorin C05778
M95T146 3.53018997 0.000299731 0.002164502 0.00995462 0.026073824 1 1 1 2.142864539 Vv:V_S 0.264280654 0.034361318 up 152 M95T146 95.05967419 95.05881442 95.06036535 145.655 140.642 173.391 26 26 7420 37390.48855 18551.48508 25594.59341 15476.41104 24091.1695 41822.858 30969.6156 21768.45683 20801.152 20306.3334 19396.041 16157.7 14104.706 13349.36078 6883.969 6678.772667 6338.588462 6573.724182 4046.250294 5638.417667 19606.24733 23579.54967 18869.78073 8550.424615 17155.01381 20130.772 21 0 0 FALSE FALSE 0 0 1 0 - - - - - - 0 - - 1 4-Aminopyridine C13728
M95T277 4.688398879 0.00025347 0.002164502 0.009310658 0.026073824 1 1 1 1.762517863 Vv:V_S 1.021389584 5.58E-08 up 143 M95T277 94.99657514 94.99561616 94.99781843 277.093 261.97 291.221 23 19 4101 24805.54325 7229.530737 8542.341 10447.94723 23041.74091 15350.23095 2702.902813 2794.804425 2333.468571 6236.581624 6211.517517 7980.923478 29985.11701 16261.99138 20510.53958 3981.305455 3284.659091 16556.83852 8331.747 12093.53529 3360.544779 2830.279999 902.1413619 7700.3776 2911.889963 9817.676625 [M+Na]+ 72.0087 45 0 0 FALSE FALSE 0 0 0 0 - - - - - - 0 - - 0 - -
M960T43 0.167839511 0.00405614 0.004329004 0.039542318 0.037313859 0.972222222 0.888888889 1 2.276185087 Vv:V_S 0.353332851 0.28025555 down 15332 M960T43 959.567877 959.5645458 959.5734437 42.745 41.072 48.13 19 19 12029 671.5064926 4916.67 141.369632 734.2983302 721.2723541 579.1704726 5166.9215 4985.822 1590.683478 3083.301 3358.456667 2200.853455 3249.5424 2919.926154 11432.864 1394.410741 13016.07357 6589.471 5461.530462 5734.02 33514.42114 36931.51112 42083.75914 49304.10467 26521.39933 29419.0264 [1582][M]+ [M+Na]+ 936.578 77 1 65 TRUE FALSE 0 0 1 0 - - - - - - 1 1-18:3-2-18:3-digalactosyldiacylglycerol CPD-8081 0 - -
M978T44 0.191422058 0.000222183 0.002164502 0.008915379 0.026073824 1 1 1 1.79628488 Vv:V_S 0.690791789 0.205471623 down 15346 M978T44 977.5546812 977.5487671 977.5577303 44.376 40.922 62.574 17 14 6505 279.1920882 1185.713667 0 624.9467219 229.0174414 622.755 0 1237.924417 492.6097989 1284.564028 873.4714286 626.572 604.6786063 891.3291779 1527.914623 1330.12686 1736.126129 3567.751579 1981.337212 1701.761538 2195.203154 24460.93333 29720.925 24874.51313 18138.59633 18067.5496 79 0 0 FALSE FALSE 0 0 1 0 - - - - - - 2 1-18:3-2-18:2-digalactosyldiacylglycerol;1-18:2-2-18:3-digalactosyldiacylglycerol CPD-8084;CPD-8083 0 - -
M99T183 3.168065175 6.71E-05 0.002164502 0.005225958 0.026073824 1 1 1 1.931390507 Vv:V_S 0.820010682 0.154117516 up 183 M99T183 98.97455632 98.97413164 98.97484252 182.908 172.213 189.685 19 17 18050 113944.1618 50481.93533 43513.46444 57630.92429 109692.2138 148469.3312 233578.38 195802.2864 59609.28741 41105.46928 34562.2199 101836.9418 91318.18119 7132.9875 88026.44713 65368.76562 48641.32464 58510.62 77671.12 46474.52632 81077.12945 18668.06009 13020.84337 25223.56692 8994.554465 12496.06223 [M+Na]+ 75.9851 [M+H]+ 97.9671 167 4 16 TRUE FALSE 0 0 1 0 - - - - - - 1 sulfate SULFATE 1 Sulfate C00059
M99T278 2.965125062 2.58E-05 0.002164502 0.003837189 0.026073824 1 1 1 1.462997345 Vv:V_S 0.519255482 1.87E-07 up 184 M99T278 98.97458589 98.97432156 98.9749513 278.127 264.533 279.254 14 13 21392 147037.2713 59197.73867 114710.7466 103188.4018 143331.6972 104986.662 154657.635 107063.7567 73094.36001 31492.06153 23014.31447 70055.75925 81897.42063 74683.88461 82332.42732 106749.126 62097.54443 99673.38698 64598.4031 116545.1672 40455.54071 71582.56719 26164.36183 13488.03458 39498.01689 44785.23408 [M+Na]+ 75.9906 45 5 16 TRUE TRUE 0 0 0 0 - - - - - - 0 - - 0 - -
M99T310 7.283338841 7.37E-05 0.002164502 0.005448961 0.026073824 1 1 1 2.676354694 Vv:V_S 0.968360719 0.282901199 up 178 M99T310 98.97450716 98.97387352 98.9750941 309.776 296.063 319.957 33 26 39527 397397.4046 145982.205 295913.1316 328458.4553 260229.3943 230207.9448 828859.6166 678774.7923 101692.8 79722.08047 63064.96 358880.9471 326081.8419 28283.66595 90587.8175 98895.32471 134346.3105 433403.2846 124100.3863 104074.0289 233205.3806 119450.9239 37426.17667 88419.1507 12217.92 42772.04147 [M+Na]+ 75.985 [M+H]+ 97.967 105 3 18 TRUE TRUE 0 0 1 0 - - - - - - 1 sulfate SULFATE 1 Sulfate C00059