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_N GR2_N GR3_N GR4_N GR5_N GR6_N QC1N QC2N QC3N QC4N QC5N QC6N QC7N QC8N wu100_N wu11_N wu1_N wu23_N wu24_N wu2_N wuweizi1_N wuweizi2_N wuweizi3_N wuweizi4_N wuweizi5_N wuweizi6_N isotopes adduct pcgroup num.ms1.spec num.spec isolation.warning rt.extended nhits.reverse hits.reverse nhits.forward hits.forward IsAnnotated NumberMS1kegg MS1keggName MS1keggID NumberMS1plantcyc MS1plantcycName MS1plantcycID NumberMS2ident RankMS2ident RankMS2hmdb RankMS2hmdbSuperClass RankMS2kegg RankMS2biocyc RankMS2pubchem
M105T311 0.08583625 0.00203144 0.008658009 0.033360284 0.061815982 0.944444444 0.777777778 1 2.744674963 Vv:V_S 0.109729567 0.022202538 down 197 M105T311 105.0179356 105.0173988 105.0185289 311.334 294.597 319.539 28 24 123210 19548.75026 53013.68535 17936.0766 87503.563 109578.5378 130369.281 592075.9573 698248.6491 756156.4946 754741.8553 825915.454 747825.5175 685846.7237 751723.5287 711141.569 1113214.154 1436645.107 68834.8375 186202.5781 923076.7507 686775.5418 431282.5349 223205.5822 623020.0177 170112.0258 862125.485 [9][M]- 24 15 30 TRUE FALSE 1 score{0.8735}adduct{(M-H)-}name{Glyceric acid}labid{S0120} 1 score{0.8734}adduct{(M-H)-}name{Glyceric acid}labid{S0120} 1 0 - - 0 - - 1 Glyceric acid HMDB00139 Organooxygen compounds C00258 473-81-4 439194
M105T336 0.342407166 0.00033393 0.002164502 0.013600136 0.031479303 1 1 1 1.625586299 Vv:V_S 0.111387855 0.002660551 down 199 M105T336 105.0179167 105.0172956 105.0183 335.575 327.14 341.681 21 21 121065 55944.44195 56964.79105 55690.77833 53402.28731 43456.07259 67740.38353 88807.39725 76302.22975 69333.3576 82546.30078 91055.72631 105428.8861 109548.3226 101664.8921 217002.5768 217456.405 184517.6662 94693.42029 82945.64533 266666.4988 55511.73767 36402.83747 197821.344 23470.33527 180255.2856 61517.27604 [M-H]- 106.027 [2M-H]- 106.027 16 3 23 TRUE TRUE 1 score{0.8837}adduct{(M-H)-}name{Glyceric acid}labid{S0120} 1 score{0.8836}adduct{(M-H)-}name{Glyceric acid}labid{S0120} 1 2 D-Glycerate;D-Glycerate C00258;C00258 2 D-glycerate;D-glycerate GLYCERATE;GLYCERATE 1 Glyceric acid HMDB00139 Organooxygen compounds C00258 473-81-4 439194
M106T312 0.056872819 0.000187205 0.002164502 0.010756278 0.031479303 1 1 1 3.385098134 Vv:V_S 0.251695543 0.006201772 down 202 M106T312 106.0210506 106.0202465 106.0220953 312.113 295.729 318.179 21 21 6151 424.9867676 947.778511 719.5811197 1840.22 4021.854697 6411.544 16372.96154 30381.8042 37515.55407 32732.41189 36200.33465 30486.24071 25530.97582 25672.99288 33746.29133 36982.69489 58018.73961 7325.1219 13493.06923 39286.04017 29367.57475 15950.93 8306.755556 25862.94431 7106.179857 41661.63673 [9][M+1]- 24 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M111T46_2 0.444361296 0.00206934 0.002164502 0.033570246 0.031479303 1 1 1 1.29714082 Vv:V_S 0.256337203 0.243445865 down 233 M111T46_2 111.0434116 111.0422377 111.0445863 46.449 44.454 52.759 14 14 19296 9495.357447 8715.861708 10827.65383 9718.467513 9301.782974 8438.938045 7300.2636 7202.492423 12724.64626 6703.578947 6811.325167 9575.092714 6934.289538 8126.888 27087.5694 32483.21686 16674.59439 14935.2514 19254.09405 16932.45953 28717.88473 30795.06544 12546.72632 30713.94417 23091.44 23092.54465 [M-H]- 112.052 [2M-H]- 112.052 91 1 8 TRUE TRUE 1 score{0.8472}adduct{M-}name{Cytosine}labid{S0041} 0 1 12 Cyclohexane-1,3-dione;cis-1,2-Dihydrobenzene-1,2-diol;trans-1,2-Dihydrobenzene-1,2-diol;Cyclohexane-1,2-dione;1,4-Cyclohexanedione;Parasorbic;Cyclohexane-1,3-dione;cis-1,2-Dihydrobenzene-1,2-diol;trans-1,2-Dihydrobenzene-1,2-diol;Cyclohexane-1,2-dione;1,4-Cyclohexanedione;Parasorbic C01066;C04091;C04221;C06105;C08063;C08502;C01066;C04091;C04221;C06105;C08063;C08502 4 (1R,2S)-cyclohexa-3,5-diene-1,2-diol;(1R,2R)-cyclohexa-3,5-diene-1,2-diol;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;(1R,2R)-cyclohexa-3,5-diene-1,2-diol CPD-288;CPD-289;CPD-288;CPD-289 1 Cytosine HMDB00630 Organoheterocyclic compounds C00380 71-30-7 597
M114T197 2.235366162 4.75E-05 0.002164502 0.006217088 0.031479303 1 1 1 1.312914214 Vv:V_S 0.224194286 1.52E-08 up 266 M114T197 114.0544024 114.0540411 114.0551903 196.692 186.218 199.919 15 15 2431 3983.117697 2251.4775 3103.81575 2745.451846 2531.595 4827.719581 2825.385179 3454.20088 3028.61816 2579.277545 2662.460518 5332.28563 4017.673222 4347.421042 1819.111438 1394.626079 3102.896835 1672.910891 953.8100977 1990.568645 11509.14 5876.262976 13732.1607 2511.420177 15557.675 12832.7714 139 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M117T181 0.157085937 1.05E-05 0.002164502 0.003358925 0.031479303 1 1 1 2.403466364 Vv:V_S 0.094557968 0.08604156 down 308 M117T181 117.0542927 117.053664 117.0549355 180.96 177.153 196.606 21 20 15042 2143.704175 1702.865037 1754.885354 2758.588245 4751.837668 2244.796722 19862.60395 15971.71371 18910.86557 20075.8845 22053.65507 24592.2 22070.39283 23255.97885 25925.27282 13138.71279 29339.29514 8445.978947 15416.63933 15240.155 81651.61263 64762.06743 12990.00192 31610.12346 24876.34286 43119.70604 79 6 154 TRUE TRUE 0 0 1 0 - - 1 guanidinoacetate GUANIDOACETIC_ACID 0 - - - - - -
M117T403 0.099359535 0.000427822 0.002164502 0.015048537 0.031479303 1 1 1 2.712035562 Vv:V_S 0.420978772 1.74E-08 down 302 M117T403 117.0064489 117.0038304 117.0090531 403.342 382.734 413.277 30 25 5126 18848.69576 16390.32391 6377.721429 36610.94862 26949.48439 21179.23229 28195.58244 31110.04768 27120.85817 30279.98797 33731.1348 18458 2740.2698 28779.82311 42579.36633 21369.58316 30599.84804 20423.12912 36252.73779 37019.93983 3602.753 18959.4663 13186.868 9996.261682 19895.71489 9470.8848 [14][M+2]- 22 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M119T326 0.359250951 0.004571614 0.025974026 0.049848863 0.119093028 0.888888889 0.583333333 1 1.617411961 Vv:V_S 0.809465881 0.164382098 down 321 M119T326 119.0487848 119.0472401 119.0524382 326.227 313.49 346.201 37 25 9911 7129.74 9815.52525 3914.1042 12825.6115 12264.5284 10342.5702 34805.9079 7862.19 5710.937143 5117.325 11479.35727 8929.76 9325.781538 16837.608 17106.876 15327.487 7097.31 14639.70909 14626.602 27791.68 10679.31394 21240.5297 15215.14997 62109.99983 6680.991667 11133.53625 37 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M122T214 2.097277738 0.000243292 0.002164502 0.011963871 0.031479303 1 1 1 1.328413752 Vv:V_S 0.168741743 0.147982616 up 337 M122T214 122.0229384 122.0225462 122.0237192 214.463 212.102 219.693 17 17 3995 3579.796647 2211.967333 3867.263543 2366.937269 4151.499889 2724.577706 2177.354833 3335.310965 2926.843684 2813.333041 3011.1675 4468.483333 3343.965125 3442.845588 1839.89254 2146.02439 1320.938007 1227.745342 1204.869141 2221.546114 11282.84853 4220.071333 12485.83184 2805.617554 8182.747174 8027.916643 71 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M125T148 2.835249489 0.000443712 0.002164502 0.015245091 0.031479303 1 1 1 1.824265845 Vv:V_S 0.155220091 0.131399964 up 356 M125T148 124.9895325 124.9888864 124.9901686 147.8845 144.095 154.656 28 26 49945 146985.4588 198054.1502 190504.708 217582.8865 234876.2274 105631.0419 80245.09837 97738.90913 122695.3827 103296.9618 97357.48611 112303.989 153023.0679 120250.8152 102410.352 71363.30267 69574.08824 81033.68405 42420.02472 81876.12689 197525.5967 188453.0758 294525.0302 133390.9606 417537.4556 280287.2632 [20][M]- [M-H]- 125.994 [2M-H]- 125.994 [M-H]- 125.994 [2M-H]- 125.994 67 17 455 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M127T148_1 3.977460841 0.000137793 0.002164502 0.009373293 0.031479303 1 1 1 2.285473054 Vv:V_S 0.280351335 0.228951094 up 387 M127T148_1 126.9852787 126.9841274 126.9866426 148.324 144.397 153.656 27 26 2764 12685.76527 11786.8718 9905.993118 7069.272429 8781.7065 6959.763481 2947.392 6719.390383 5160.985714 6594.188714 7035.431704 7251.141129 8209.26 9863.763815 5445.9912 1877.8914 4014.4752 3547.141474 2088.559421 1548.1116 9693.561103 13339.61954 16217.4636 7919.535097 23429.54505 15882.926 [20][M+2]- 67 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M127T336 0.140515886 0.002199217 0.008658009 0.034129074 0.061815982 0.944444444 0.804166667 1 2.189056585 Vv:V_S 0.702844026 3.84E-08 down 392 M127T336 127.0016215 126.9989472 127.0036459 335.577 314.136 342.361 13 13 8885 12127.87536 9244.914391 10902.46944 15808.19191 5552.314286 13372.23822 5339.314286 10518.153 17134.26087 13639.81364 16503.94876 5837.115143 1592.5936 2065.728 6296.719471 17774.41813 4898.484286 16903.8136 16244.91305 14473.4819 5384.657545 28969.55043 3943.241667 21019.88283 11306.03487 17394.77667 [M-2H+Na]- 106.027 16 0 0 FALSE FALSE 0 0 1 1 D-Glycerate C00258 1 D-glycerate GLYCERATE 0 - - - - - -
M127T470 2.868236191 0.004457451 0.015151515 0.048913843 0.087016147 0.916666667 0.666666667 1 1.606625137 Vv:V_S 0.488640355 0.07739765 up 388 M127T470 126.9868995 126.986479 126.9875388 470.2245 447.091 484.921 30 25 5810 6757.114619 7855.677 9639.533478 15705.67996 16718.56519 18023.2841 28908.88 35189.85667 29253.60226 19682.442 20452.37727 41677.12873 80645.75764 28354.07793 19609.37836 6111.496364 16409.94447 15171.16088 8265.055692 4963.888636 43617.14639 47948.57975 45121.2402 51279.10771 49211.48277 67224.25311 [M-2H]2- 255.989 [M-2H]2- 255.989 100 0 0 FALSE FALSE 0 0 1 2 Ascorbate;Ascorbate C02812;C02812 2 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronate;5-dehydro-4-deoxy-2-O-sulfo-D-glucuronate CPD-15036;CPD-15036 0 - - - - - -
M128T330_2 15.26623437 0.002110923 0.002164502 0.033826363 0.031479303 1 1 1 2.864353533 Vv:V_S 0.189676046 2.91E-08 up 414 M128T330_2 128.0694182 128.063752 128.0726341 329.738 310.559 335.619 23 20 41249 54271.53846 29690.44527 18099.20583 5630.451538 18418.87545 129116.3573 15785.33333 14961.88583 11885.31692 15621.93455 15595.25453 11455.96725 17927.64122 10860.04168 3518.640677 4160.793422 2686.7 1344.8 3494.50034 5110.959595 5477.4 4379.12 13496.10712 21854.43765 5633.572389 9340.075333 [M-2H]2- 258.153 6 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M130T296 3.101801033 0.000381195 0.002164502 0.014282094 0.031479303 1 1 1 1.733839128 Vv:V_S 0.172589473 0.163052143 up 449 M130T296 130.0857793 130.085311 130.0861466 295.594 282.465 303.24 42 26 358940 718164.2194 501336.7087 713059.8355 1013324.713 1086947.615 1654979.069 430518.1878 563399.6886 507292.8629 612402.962 427444.0073 744950.4522 529406.2314 497158.3491 280035.5453 471671.2427 212628.9474 410241.9429 238298.2694 234055.6521 227531.5335 122819.7928 886981.8104 272948.0846 344524.8282 218596.704 [28][M]- 68 15 8 TRUE FALSE 3 score{0.9981}adduct{(M-H)-}name{L-Isoleucine}labid{S0089};score{0.9977}adduct{(M-H)-}name{L-Norleucine}labid{S0209};score{0.9969}adduct{(M-H)-}name{L-Leucine}labid{S0052} 3 score{0.9979}adduct{(M-H)-}name{L-Isoleucine}labid{S0089};score{0.9969}adduct{(M-H)-}name{L-Norleucine}labid{S0209};score{0.9961}adduct{(M-H)-}name{L-Leucine}labid{S0052} 1 0 - - 0 - - 3 L-Isoleucine;L-Norleucine;L-Leucine HMDB00172;HMDB01645;HMDB00687 Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives C00407;C01933;C00123 73-32-5;327-57-1;61-90-5 6306;21236;6106
M131T404 2.683944447 0.002136547 0.008658009 0.033927712 0.061815982 0.944444444 0.75 1 1.111032675 Vv:V_S 0.108566786 0.066268675 up 473 M131T404 131.080817 131.0802424 131.0817079 403.781 394.044 410.433 23 23 14012 74730.41157 26290.30273 32347.62214 65475.4341 59771.79711 65017.34462 20797.01223 19172.34 22883.98158 17216.81111 18701.22747 22580.50095 21386.61884 17010.31063 13454.77467 18509.68235 18501.67846 19202.66563 35349.43545 14398.87154 6608.540769 2044.21 205.0567147 13302.93625 589.1196728 2459.935584 22 1 19 TRUE FALSE 2 score{0.9767}adduct{(M-H)-}name{Ornithine}labid{S0208};score{0.9747}adduct{(M-H)-}name{D-Ornithine}labid{S0310} 0 1 0 - - 0 - - 2 Ornithine;D-Ornithine HMDB00214;HMDB03374 Organic acids and derivatives;Organic acids and derivatives C00077;C00515 70-26-8;348-66-3 6262;71082
M131T545 5.348166935 0.000195084 0.002164502 0.011122587 0.031479303 1 1 1 1.60935151 Vv:V_S 0.667543011 3.90E-07 up 472 M131T545 131.0810839 131.0803443 131.0815382 545.496 521.288 576.418 71 19 16852 41085.34807 77050.83385 28689.54665 38415.998 78652.20585 62830.50812 15908.2573 23894.27253 45726.171 70196.91441 34679.085 39624.25465 137618.5739 56717.93173 52503.21056 92208.6907 54828.76875 34323.34394 44699.0775 70418.508 12789.92512 4291.254791 2988.030151 3893.310214 2903.20343 3429.885688 133 18 12 TRUE TRUE 2 score{0.9687}adduct{(M-H)-}name{D-Ornithine}labid{S0310};score{0.9671}adduct{(M-H)-}name{Ornithine}labid{S0208} 2 score{0.9507}adduct{(M-H)-}name{D-Ornithine}labid{S0310};score{0.9486}adduct{(M-H)-}name{Ornithine}labid{S0208} 1 0 - - 0 - - 2 D-Ornithine;Ornithine HMDB03374;HMDB00214 Organic acids and derivatives;Organic acids and derivatives C00515;C00077 348-66-3;70-26-8 71082;6262
M132T412 0.412508198 0.002118679 0.002164502 0.033881641 0.031479303 1 1 1 1.261075393 Vv:V_S 0.110060656 1.48E-08 down 481 M132T412 132.0285865 132.0280416 132.029397 411.969 404.488 418.402 26 26 569192 112728.8006 84292.2382 61781.13944 148904.495 125544.472 110563.206 266716.8 295994.5585 300981.2635 283069.6571 318522.35 298401.2793 246154.4748 313295.8235 138547.9763 149536.4111 287264.5747 93332.34643 191411.7525 267816.2156 1339132.315 1952796.943 196785.9887 690267.9439 373705.26 679044.1562 [M-H]- 133.036 [2M-H]- 133.036 42 9 41 TRUE FALSE 4 score{0.9922}adduct{(M-H)-}name{L-Aspartate}labid{S0053};score{0.9913}adduct{(M-H)-}name{D-Aspartic acid}labid{S0352};score{0.9813}adduct{(M+NH4-2H)-}name{Maleic acid}labid{S0004};score{0.9453}adduct{(M+NH4-2H)-}name{Fumarate}labid{S0003} 2 score{0.9915}adduct{(M-H)-}name{L-Aspartate}labid{S0053};score{0.9913}adduct{(M-H)-}name{D-Aspartic acid}labid{S0352} 1 0 - - 0 - - 4 L-Aspartate;D-Aspartic acid;Maleic acid;Fumarate HMDB00191;HMDB06483;HMDB00176;HMDB00134 Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives;Organic acids and derivatives C00049;C00402;C01384;C00122 56-84-8;1783-96-6;110-16-7;110-17-8 5960;83887;444266;444972
M135T107 4.176050479 0.002881731 0.008658009 0.038849425 0.061815982 0.944444444 0.777777778 1 1.516120692 Vv:V_S 0.288277559 0.292371826 up 576 M135T107 135.0645144 135.0642644 135.0656126 107.148 99.378 117.483 34 25 38862 537464.0608 309447.2924 512272.6467 160742.486 619049.7072 478512.0833 173998.135 166304.4372 99222.92 180477.0794 167410.7906 221803.3059 89901.78789 221062.3327 76997.665 40452.8929 52627.47671 231996.465 149939.8053 44319.89867 6252.210541 4527.98639 1408.529375 14325.58718 4423.22229 2833.380952 [40][M]- [M-H]- 136.072 [2M-H]- 136.072 147 17 52 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M136T248 2.228847517 0.001782068 0.002164502 0.03088395 0.031479303 1 1 1 1.342814298 Vv:V_S 0.382970125 5.26E-08 up 592 M136T248 136.0452238 136.037971 136.0472056 248.457 243.617 261.94 13 13 2392 3893.221385 5374.484123 6010.529721 3960.786032 3885.283077 4192.581299 6160.3762 3610.355667 3404.92897 5647.468852 4246.450313 1733.475556 7235.637691 3782.107895 4586.282849 4563.357048 3371.381385 3587.243472 3303.927774 4833.892881 2181.678667 13446.51627 8395.781429 15568.90928 9670.518519 13181.06121 76 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M139T395_1 3.905638718 0.00135626 0.004329004 0.027727027 0.042258816 0.972222222 0.888888889 1 2.000635795 Vv:V_S 0.366156182 0.11145882 up 630 M139T395_1 138.9687929 138.9673772 138.9697719 394.929 386.415 401.618 23 23 19480 29045.082 35204.51361 54427.722 20815.7985 22653.04737 14279.36655 16885.31444 8140.955563 9338.955375 7865.342308 6787.903158 9506.987857 9976.463556 6786.701526 9771.49864 4958.8984 6817.010444 20307.99846 9324.16 11135.425 10508.83117 9976.649984 13926.962 13421.69993 12303.6864 10849.40473 [M+Cl]- 104.004 103 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M142T378 0.385922174 0.003157747 0.008658009 0.040627286 0.061815982 0.944444444 0.777777778 1 1.409527917 Vv:V_S 0.280574237 0.242683478 down 682 M142T378 142.0856233 142.0842161 142.0863058 377.929 372.415 380.89 13 13 1709 1646.404727 1015.473185 708.1525608 619.9930776 843.0240284 2465.627294 1847.974365 1651.749746 2970.03225 2326.193153 3885.575556 2687.772857 3456.388571 2303.058 2929.971571 2039.212 4466.9064 2129.288333 3006.9125 5582.56 229.52 1064.429895 0 0 418.918689 837.1122864 3 0 0 FALSE FALSE 0 0 1 1 Melamine C08737 2 melamine;N3-methylcytosine CPD-7398;N3-METHYLCYTOSINE 0 - - - - - -
M142T397 4.968372022 0.002782662 0.008658009 0.038097023 0.061815982 0.944444444 0.75 1 2.046572089 Vv:V_S 0.378868958 0.275844028 up 678 M142T397 142.0489309 142.0467494 142.0515161 397.16 381.4 404.597 27 24 12986 40665.63424 42830.51956 47555.24453 15715.70684 16567.46147 7833.217895 10380.76667 5651.482111 11066.73106 5830.241895 7675.14125 8407.944286 3621.851429 5208.373636 5042.331705 2384.957278 4074.3274 6880.98375 4866.12 5394.087708 12379.23 11073.0214 30791.34444 14589.33844 25421.58443 12213.46667 [M-2H+Na]- 121.067 135 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M147T172 2.301892184 0.000264584 0.004329004 0.012391371 0.042258816 0.972222222 0.833333333 1 1.281838397 Vv:V_S 0.633424599 8.13E-09 up 765 M147T172 146.8647086 146.8641791 146.8653407 172.474 161.02 176.657 18 17 4613 36281.06563 13441.76364 22328.62625 21403.55604 20131.96281 17725.55 6211.44093 7059.415909 6762.677895 6649.591984 6502.165628 18201.458 23348.7127 4132.368617 25860.14448 20259.00983 19713.63263 20418.17925 31633.13656 22169.922 29503.03533 7573.689144 4525.798954 3900.815884 4637.532353 2178.178276 [M+Cl]- 111.893 [M-2H+Na]- 125.894 98 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M149T444 0.166219798 0.00106111 0.008658009 0.024168167 0.061815982 0.944444444 0.777777778 1 1.65336474 Vv:V_S 0.595639594 0.286310298 down 822 M149T444 149.0075689 149.0069258 149.0080206 443.996 430.696 458.332 33 24 418888 3065391.182 1453568.212 1994892.198 1395375.063 3322040.691 2912572.568 333853.4516 1970299.306 1713950.366 2243128.144 2490838.262 573756.0441 692413.3835 1438373.027 7251334.801 8360059.977 1734382.082 6336810.074 7553439.864 6351289.334 197538.1662 79552.99512 35544.26913 153949.1628 46486.46312 19910.75236 [56][M]- [M+CH3COO]- 89.994 61 16 1662 TRUE TRUE 2 score{0.914}adduct{(M-H)-}name{meso-Tartaric acid}labid{S0384};score{0.8777}adduct{(M-H)-}name{Tartaric acid}labid{S0378} 2 score{0.9139}adduct{(M-H)-}name{meso-Tartaric acid}labid{S0384};score{0.8775}adduct{(M-H)-}name{Tartaric acid}labid{S0378} 1 0 - - 0 - - 2 meso-Tartaric acid;Tartaric acid METPA0056;HMDB00956 -;Organooxygen compounds C00552;C00898 -;87-69-4 -;444305
M150T418 5.512198956 0.000622509 0.004329004 0.018694292 0.042258816 0.972222222 0.833333333 1 1.786774732 Vv:V_S 0.645270255 8.24E-08 up 836 M150T418 149.6000517 149.5952485 149.6086859 417.802 407.895 422.372 14 13 2050 3670.093935 8034.825212 8725.263035 5173.607594 8697.808739 5905.601156 2833.918056 3354.545455 2190.032727 3623.314941 2699.825 3416.666667 11755.20443 4751.537143 11674.73595 5166.273435 1798.314 1799.225 5523.702333 8766.493988 1379.7135 240.0813411 396.6294509 3132.100368 407.4680888 1136.364016 11 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M151T207 2.078483745 5.67E-05 0.002164502 0.006671108 0.031479303 1 1 1 1.170626993 Vv:V_S 0.181863496 0.020546415 up 871 M151T207 151.0595047 151.0590451 151.0599985 206.565 200.948 210.593 26 26 125666 170566.7995 136237.5813 210299.1262 148135.8672 132824.5683 203629.9644 274535.5655 276296.0564 265795.144 269298.3815 268342.5213 391632.4616 434430.109 427983.0888 131526.6828 84932.51162 102123.1817 105859.2225 80729.10133 121289.6645 1149889.297 1101309.042 577127.4323 448531.9496 862045.1 820269.252 [59][M]- [M-H]- 152.067 [2M-H]- 152.067 118 26 581 TRUE FALSE 2 score{0.8955}adduct{(M-H)-}name{Xylitol}labid{S0322};score{0.8209}adduct{(M-H)-}name{Ribitol}labid{S0174} 2 score{0.8955}adduct{(M-H)-}name{Xylitol}labid{S0322};score{0.8189}adduct{(M-H)-}name{Ribitol}labid{S0174} 1 0 - - 0 - - 2 Xylitol;Ribitol HMDB02917;HMDB00508 Organooxygen compounds;Organooxygen compounds C00379;C00474 87-99-0;488-81-3 6912;-
M152T206 2.057166837 0.000478696 0.002164502 0.015959247 0.031479303 1 1 1 1.209328159 Vv:V_S 0.20561288 0.033857662 up 891 M152T206 152.0627012 152.0621684 152.0634113 206.243 201.151 211.158 26 26 8397 11469.25157 8715.336714 14792.52391 7995.409086 8390.002781 14518.04441 15615.66083 16383.74163 16761.28568 14650.20386 15963.75087 22946.10417 27371.16055 25701.336 7870.963538 6280.73576 6836.369333 6218.30556 5636.769968 11002.7156 64139.68897 69421.6926 33422.35722 29930.8375 47168.54177 45152.75056 [59][M+1]- 118 0 0 FALSE FALSE 0 0 1 0 - - 2 L-homocysteine;S-methyl-L-cysteine HOMO-CYS;S-METHYL-L-CYSTEINE 0 - - - - - -
M152T417_1 0.310402447 0.001640704 0.002164502 0.030091041 0.031479303 1 1 1 1.307223519 Vv:V_S 0.453247415 0.168429289 down 877 M152T417_1 151.538961 151.5322513 151.5444725 416.755 408.918 423.462 15 13 2050 2029.5 2477.759308 3180.2167 4519.107571 2473.04525 3311.752019 4956.152857 3123.666923 6569.798813 7717.74826 8658.918823 3872.666667 2928.063158 3625.78 8389.144505 4605.4326 7789.807642 2226.952091 1583.5002 5979.659588 1289.650909 910.1252563 86.96914063 450.2631226 216.2451172 479.1703075 11 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M153T337 2.260558585 0.001461903 0.004329004 0.02818601 0.042258816 0.972222222 0.888888889 1 1.297289797 Vv:V_S 0.186733996 0.170459606 up 911 M153T337 153.0538239 153.0521506 153.0552292 337.3955 334.044 342.361 16 16 2872 5305.530857 5906.084211 4967.318182 2766.158143 3847.0325 3418.911512 5584.098462 6594.783722 4079.430727 4255.917692 6225.39179 5370.467758 5097.053333 5758.966667 1870.685374 2055.792527 1312.515015 2168.008583 1341.823975 3266.399947 16490.00928 13117.62733 1361.406466 14517.26195 1657.064459 4212.665882 [M-H+NH3]- 137.037 16 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M155T348 0.244503967 0.003699158 0.015151515 0.04394248 0.087016147 0.916666667 0.666666667 1 1.665073941 Vv:V_S 0.730989934 1.22E-07 down 928 M155T348 154.9732467 154.9720936 154.973959 347.795 337.811 365.143 23 23 9520 11930.06648 9367.031375 9759.02175 11926.49833 16438.79542 20835.98045 5766.016154 26690.56 25211.96444 14307.06263 14320.64375 4250.591222 3971.293066 8392.247 29219.78023 16120.02143 19201.283 39355.92512 4143.8838 24924.78668 65054.214 10994.74408 3820.03125 21279.37727 859.4414601 30421.1025 146 0 0 FALSE FALSE 0 0 1 2 1,2-Dihydroxynaphthalene-6-sulfonate;Chlormephos C16196;C18686 0 - - 0 - - - - - -
M156T189_1 2.887373148 0.003013284 0.004329004 0.039646357 0.042258816 0.972222222 0.888888889 1 1.290964715 Vv:V_S 0.70608955 2.06E-08 up 944 M156T189_1 155.8640816 155.8622011 155.8721792 189.335 169.399 211.09 28 21 2807 1088.9476 2138.633043 1931.883333 3767.425778 2934.815439 2170.707368 2852.541333 1428.6828 1419.39 1292.571 1157.888889 845.215 5695.144073 1822.040625 5742.173162 1612.323 2110.202206 942.7345455 2713.300333 1332.385714 730.512 1745.999412 525.5341768 1849.565714 272.9594814 2082.042275 53 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M156T189_2 2.766232674 0.002455688 0.004329004 0.036006901 0.042258816 0.972222222 0.888888889 1 1.10280199 Vv:V_S 0.636209553 6.85E-08 up 946 M156T189_2 155.9090507 155.9076197 155.9097326 188.604 177.069 194.819 23 18 4688 6621.71714 8743.951895 5293.009059 4994.346667 5230.071941 12747.91009 3211.270998 2818.745144 1812.861538 3704.007113 3242.905923 1687.4 8657.095441 9044.290917 7051.862 4339.692308 4443.734227 7794.506667 13257.94906 2784.147316 1916.92 5251.98 1484.864615 645.4742823 572.5585281 2242.540167 53 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M156T370 0.108836868 0.003202928 0.002164502 0.040910124 0.031479303 1 1 1 2.388408923 Vv:V_S 0.340641891 6.64E-08 down 952 M156T370 156.0361244 156.0251775 156.0372766 370.39 355.306 379.077 27 23 12303 3907.96273 3042.936462 424.78 6961.45265 5612.711818 4178.291 21351.1513 13139.02931 20117.49474 17249.32086 24825.62294 22157.43671 7553.584286 13373.39372 10109.80121 24835.818 4511.6319 9344.073375 6330.43565 4030.056 22923.58857 17152.27 64960.02077 5793.4844 47385.75629 46156.515 [M-2H+Na]- 135.067 87 1 17 TRUE FALSE 0 0 1 0 - - 1 3-deazaadenine 3-DEAZAADENINE 0 - - - - - -
M156T396 6.231188076 0.000172872 0.002164502 0.010562059 0.031479303 1 1 1 2.263032281 Vv:V_S 0.175761377 0.12032525 up 951 M156T396 156.0282669 156.0275589 156.0296435 396.411 388.064 402.808 23 23 12401 18465.57556 14719.14514 25911.50906 8576.564706 10936.4375 5345.63 12967.02 17209.7098 14754.67763 18408.55267 14678.43 16319.04313 16556.88938 10874.88706 2223.165068 1546.58581 1357.5569 4349.64 1169.329819 2499.735 26440.10667 23905.60509 54488.38261 25039.64386 46705.836 27786.67962 [M+Cl]- 121.067 135 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M157T329 2.523397775 0.003769938 0.008658009 0.044145478 0.061815982 0.944444444 0.763194444 1 1.362179414 Vv:V_S 0.171511083 0.168870212 up 968 M157T329 157.0126011 157.011175 157.0134084 328.612 319.359 336.211 20 20 37379 39266.74215 36394.3437 50901.25755 15946.00439 19655.68876 32508.13867 17155.01333 14972.2516 16580.11 16738.766 9410.721667 19647.215 18464.99669 18821.21551 21251.37612 12968.36018 22489.41632 10908.66 7317.369231 13277.07842 6674.341684 11069.26406 33828.47412 9609.609375 74728.97579 12426.887 [M+Cl+NH3]- 105.024 19 8 200 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M159T156_2 0.136722015 0.000344116 0.002164502 0.013829052 0.031479303 1 1 1 2.251043274 Vv:V_S 0.459626059 6.42E-08 down 1015 M159T156_2 159.0282947 159.0277656 159.0287601 156.441 134.685 161.207 35 26 124412 752094.4065 918228.0343 579529.9956 469090.4887 809621.7001 615144.1263 680371.5204 445761.1397 706783.4317 407370.0428 750704.0276 848418.9707 73487.4 1011221.897 506697.0256 206777.8273 698430.3661 536654.7711 169021.2377 708412.3798 1706208.392 1535578.454 834667.0176 1425815.073 1301432.088 1106814.656 [67][M]- [M+CH3COO]- 100.014 67 23 95 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M159T342 250.2786625 0.000279337 0.002164502 0.01267432 0.031479303 1 1 1 5.19106989 Vv:V_S 0.810161662 1.00E-06 up 1008 M159T342 158.9676229 158.9635295 158.9704605 342.018 336.725 352.497 13 13 15961 78402.23772 78405.90037 1815.492857 2143.8 2609.637333 972.8836364 86384.85264 80668.73119 81937.4909 93955.62455 1803.414167 1308.776667 105405.5821 1559.583333 2238.326167 1752.659483 60745.92468 65586.48963 1261.26 1562.047143 72443.87273 72403.71164 1001.301429 25698.26678 3092.76 65089.16555 [M-H]- 159.98 [2M-H]- 159.98 96 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M160T327 0.115242922 0.00081745 0.002164502 0.021510701 0.031479303 1 1 1 2.521767353 Vv:V_S 0.561431966 5.25E-08 down 1050 M160T327 160.0747355 160.0659922 160.0778995 326.759 322.49 336.164 17 17 7518 2758.942308 3654.493 5484.28 19322.81757 8773.714656 7379.538833 4938.180975 8477.232312 4099.333333 3227.727833 6651.762726 3215.911111 569.828 4617.831429 2974.914875 5009.9097 2937.253522 7995.996 4320.009333 3644.785714 7963.474667 2507.253 4631.987571 8710.82982 6933.390055 6599.022446 [M-H+NH3]- 144.048 37 1 37 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M160T395 3.325072146 0.000905303 0.002164502 0.022684463 0.031479303 1 1 1 1.984356576 Vv:V_S 0.193208111 0.122846103 up 1047 M160T395 160.0595318 160.0579692 160.0604925 395.388 381.395 401.618 29 25 12926 20870.98026 12733.52285 21713.33884 24827.80524 13236.324 30046.24703 15914.26667 15350.3622 11990.92525 16155.10529 20576.51 22264.6649 18608.8 12904.8375 6285.502895 4490.501083 4317.996471 10398.54183 6645.400071 3397.14 17674.01214 30800.79133 37411.2235 41939.626 28759.44063 28969.76922 [M-H+NH3]- 144.035 103 12 26 TRUE TRUE 0 0 1 1 Ethchlorvynol C07833 0 - - 0 - - - - - -
M160T48 4.595884945 0.003350607 0.008658009 0.042092388 0.061815982 0.944444444 0.777777778 1 2.018086982 Vv:V_S 0.328727189 0.207436834 up 1039 M160T48 160.0146157 160.0137255 160.016022 48.005 46.273 67.771 22 20 6249 19027.2707 5256.2274 20555.29333 5388.280333 15031.28462 39345.71871 5299.8078 2747.778 4279.648067 6076.825818 4566.035294 8381.95104 8898.273222 8664.681053 9734.629313 1674.250769 3682.9585 4886.9265 1594.221929 8697.555474 3344.591824 3662.083521 3681.096033 4760.9885 3067.229206 2782.858467 125 5 5 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M161T291 0.425869861 0.002258898 0.002164502 0.034366855 0.031479303 1 1 1 1.356316201 Vv:V_S 0.123303281 1.02E-08 down 1072 M161T291 161.0622338 161.0607627 161.0635172 291.469 280.822 303.291 24 22 14519 5074.011993 4487.930526 5183.158361 7767.205192 7874.6255 7787.975 14956.74333 15657.02421 14695.27615 13484.47385 16281.81911 16692.71585 12115.613 16788.19538 11713.26228 16491.16585 8832.777619 8744.7332 3798.198 9062.782694 27178.24 26797.37632 23369.18279 7536.515162 28833.547 40175.15 [70][M+1]- 18 0 0 FALSE FALSE 0 0 1 10 cis-1,2-Dihydronaphthalene-1,2-diol;(1S,2S)-1,2-Dihydronaphthalene-1,2-diol;1,2-Dihydronaphthalene-1,2-diol;Methyl;Isosafrole;p-Methoxycinnamaldehyde;Safrole;4-Hydroxycinnamoylmethane;trans-2-Phenylcyclopropanecarboxylic;Eugenol C04314;C04514;C06205;C06358;C10472;C10475;C10490;C12088;C15419;C20269 2 methylcinnamate;4-hydroxybenzalacetone CPD-6421;CPD-8636 0 - - - - - -
M162T168 2.442555913 0.000369729 0.002164502 0.014103552 0.031479303 1 1 1 1.128200391 Vv:V_S 0.363902259 1.84E-08 up 1075 M162T168 161.8401717 161.8398058 161.8420825 168.1295 159.93 175.089 16 15 2627 12471.81316 15799.25652 16073.96545 19677.34747 20557.5375 16778.83719 19013.87307 9798.256588 12642.06258 14018.42048 10799.93238 7257.27875 21202.24423 9196.792222 18906.44555 7085.456861 12509.314 14436.21768 15217.43061 15689.72241 7680.507633 6132.436717 2553.032571 2050.432364 1828.805182 6991.0941 98 1 19 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M163T220 0.441184952 0.001382155 0.004329004 0.027868403 0.042258816 0.972222222 0.833333333 1 1.286354586 Vv:V_S 0.201025686 1.04E-08 down 1093 M163T220 163.0227628 163.0207817 163.0235616 219.78 215.677 233.827 21 21 12444 13617.09 10510.91429 8486.179 26242.17079 12220.78737 20098.80427 9868.635 12068.04018 13903.5135 11548.96 12508.68095 20298.82573 15808.53422 18305.334 30704.3256 22039.3656 43428.23447 42654.0302 22240.39405 45940.16842 9189.702 1972.936 9995.171268 12114.15076 10497.17456 10862.0248 [M-H]- 164.032 [2M-H]- 164.032 49 2 31 TRUE FALSE 0 0 1 4 2-Dehydro-D-xylonate;2,4-Dihydroxypteridine;2-Dehydro-D-xylonate;2,4-Dihydroxypteridine C02928;C03212;C02928;C03212 0 - - 0 - - - - - -
M163T229 0.472373815 0.000124309 0.002164502 0.009135056 0.031479303 1 1 1 1.515029019 Vv:V_S 0.268102944 7.22E-08 down 1099 M163T229 163.059397 163.0584303 163.0599699 228.768 214.731 236.674 26 22 12155 22379.667 14895.27405 18311.7046 25253.37265 18665.41378 25962.71668 31653.81474 31533.93838 44871.60083 21811.80912 25195.63554 51350.14543 28942.45421 35593.27945 39377.24 27329.72986 55192.48667 28302.89558 14847.04894 39224.54458 32513.936 36780.59 23706.0637 63680.79156 17227.78799 18919.78947 14 13 1442 TRUE TRUE 0 0 1 3 N-Methyl-N'-nitro-N-nitrosoguanidine;N-Acetyl-D-tryptophan;Mephobarbital C14592;C03137;C07829 1 indole-3-acetyl-alanine INDOLE-3-ACETYL-ALA 0 - - - - - -
M163T42 0.336136427 0.002227486 0.008658009 0.034230199 0.061815982 0.944444444 0.804166667 1 1.713748717 Vv:V_S 0.20576812 1.95E-08 down 1103 M163T42 163.0743027 163.0718115 163.0765502 41.674 29.943 43.284 30 26 8547 5491.8 8032.31 3776.79975 5628.063609 4868.713688 4492.751667 5318.974 4220.624167 5411.536842 5006.003077 5797.1207 6253.463588 3258.314682 6677.421154 9860.7762 7670.036524 7323.100909 8228.03625 10679.103 6372.759875 10158.5 10081.188 13124.19706 11233.77986 15751.08961 14622.73069 25 0 0 FALSE FALSE 0 0 1 2 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose;2,4-Diacetamido-2,4,6-trideoxy-D-mannopyranose C19972;C20424 1 2,4-diacetamido-2,4,6-trideoxy-α-D-mannopyranose CPD-13165 0 - - - - - -
M165T185 3.498358963 0.001794398 0.004329004 0.030906829 0.042258816 0.972222222 0.888888889 1 1.912568919 Vv:V_S 0.27354612 2.00E-08 up 1143 M165T185 165.0748898 165.0738568 165.0757516 185.34 175.076 197.296 41 26 17443 92959.21476 39557.47664 116935.6688 27100.84952 51753.71936 70669.92632 35473.466 31823.77565 37340.63095 56319.32122 57467.06655 39127.462 49348.88445 28675.62 24521.09785 11839.16475 29927.72 17298.25588 15013.836 15851.49947 117838.8066 139367.8053 38952.72095 105897.6018 45910.86818 107759.6702 [78][M]- [M-H+NH3]- 149.054 70 14 68 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M165T186 3.253850877 0.001123312 0.004329004 0.02496671 0.042258816 0.972222222 0.833333333 1 1.256447374 Vv:V_S 0.877192056 0.285900451 up 1123 M165T186 164.8359979 164.8349426 164.8373493 186.31 168.991 193.249 18 17 1469 2112.049241 6523.917056 2914.116 3548.228571 2395.0631 2442.762429 4056.438077 3171.123586 581.437875 916.3538462 786.6833333 551.2381195 1277.507767 1165.00444 1435.108398 835.848 2762.294111 1785.473684 1415.459231 1592.351185 1053.2015 1014.810769 309.8628361 206.6083307 105.2655362 89.68592594 117 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M165T33 0.078734554 0.000225921 0.002164502 0.011873686 0.031479303 1 1 1 2.576528111 Vv:V_S 0.459530409 8.06E-08 down 1137 M165T33 165.0392871 165.0355623 165.0407448 32.9995 30.095 44.7 14 14 8529 6236.273615 5638.10207 9417.680415 3521.7 3342.632222 3334.853786 4597.666087 5642.5184 6818.386065 2695.658333 6009.396635 7246.394359 723.32 8165.935352 2406.903278 3396.076451 3334.242789 9108.244549 1956.9 12373.98075 33945.15611 34977.77026 10802.68792 19469.06417 2541.35 14411.11163 [M+Cl]- 130.067 5 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M166T185 3.61730769 0.000172558 0.002164502 0.010562059 0.031479303 1 1 1 2.096116897 Vv:V_S 0.159939979 0.161008194 up 1157 M166T185 166.0781607 166.0765105 166.0795437 184.509 175.076 193.27 30 25 2050 6258.0504 3230.059273 10856.46359 5131.096333 6105.752956 6276.408 2625.635526 4031.150714 3018.787 3879.350588 3471.212571 3068.5425 4023.5811 3739.692833 1757.447222 2288.373799 1320.897 3283.24039 959.36 1356.938571 11456.79004 10263.48315 3582.884071 10324.11771 1848.830545 8348.648765 [78][M+1]- 70 1 28 TRUE TRUE 0 0 1 0 - - 4 L-methionine;D-methionine;S-ethyl-L-cysteine;1-aci-nitro-4-(methylsulfanyl)butane MET;CPD-218;CPD-9300;CPD-12389 0 - - - - - -
M169T394 3.729333907 0.003490314 0.004329004 0.042842101 0.042258816 0.972222222 0.833333333 1 1.823659419 Vv:V_S 0.178560709 0.056908918 up 1200 M169T394 168.9791384 168.9779775 168.9800145 393.7955 385.315 399.228 26 26 97002 75324.90667 152386.0398 117275.522 45244.56396 35326.04267 97110.91436 72725.37143 55782.3062 64270.287 50405.68929 52647.49882 66212.97231 74309.706 42391.64333 25724.66167 18837.15 35889.23333 40157.89571 17206.2 55314.48267 32851.64887 35182.588 231840.6404 28165.74841 185940.472 49870.72667 [81][M]- [M-H]- 169.988 [2M-H]- 169.988 103 9 141 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M170T468 4.313168699 0.001795173 0.002164502 0.030906829 0.031479303 1 1 1 2.174885894 Vv:V_S 0.644667211 4.84E-08 up 1226 M170T468 169.9990275 169.9983688 169.9993664 467.8565 450.829 481.539 28 26 22035 47919.49565 75785.48071 41000.41742 110478.5205 75131.64841 125598.2078 125767.8148 119735.4771 114288.6696 148678.6051 105957.2938 211888.0132 478853.586 109725.6606 120269.7186 70395.4389 75796.616 85593.2544 59546.11435 103257.0849 361006.6709 314797.9914 163942.3333 226094.0342 148414.3005 193878.7313 [M-H]- 171.005 [2M-H]- 171.005 9 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M171T301 0.063985094 3.54E-06 0.002164502 0.002730403 0.031479303 1 1 1 2.906830915 Vv:V_S 0.56898528 0.199870953 down 1254 M171T301 171.0278975 171.0273026 171.0293034 300.814 289.979 311.65 26 21 40356 9283.086561 5978.601005 7183.870053 11780.1119 5035.811769 7191.421811 212386.9982 152563.2402 199537.3705 183749.9562 109802.823 88216.09883 38440.138 39031.9915 66875.75989 28250.95529 96959.82994 49034.902 68037.783 139344.2308 175930.9538 159371.9372 164720.99 107167.3739 114308.549 268808.6198 129 6 365 TRUE FALSE 4 score{0.9245}adduct{(M+Na-2H)-}name{D-Ribose}labid{L0106};score{0.9229}adduct{(M+Na-2H)-}name{L-Arabinose}labid{S0175};score{0.8759}adduct{(M+Na-2H)-}name{D-Lyxose}labid{S0389};score{0.8327}adduct{(M+Na-2H)-}name{D-Xylose}labid{S0159} 0 1 11 Sotalol;Demeton-O;Demeton-S;Gentisin;Isogentisin;Mesuaxanthone;Norlichexanthone;Kigelinone;Alternariol;Norrubrofusarin;3-Carbethoxypsoralen C07309;C18977;C18978;C10066;C10070;C10081;C10087;C10362;C16838;C17671;C19357 2 indole-3-acetyl-proline;α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphonate CPD-11231;CPD0-1372 4 D-Ribose;L-Arabinose;D-Lyxose;D-Xylose HMDB00283;HMDB00646;METPA0046;HMDB00098 Organooxygen compounds;Organooxygen compounds;-;Organooxygen compounds C00121;C00259;C00476;C00181 50-69-1;5328-37-0;-;58-86-6 5779;439195;-;135191
M172T325 2.27699977 0.000972703 0.002164502 0.02347615 0.031479303 1 1 1 1.066122424 Vv:V_S 0.418344786 0.144258262 up 1285 M172T325 172.0596842 172.0593332 172.0604911 325.478 319.683 334.279 19 18 64116 183089.0717 136750.0208 187943.1895 91349.13667 125424.3265 112745.7501 61793.86967 83259.51404 68809.64981 77942.53735 75177.8293 99371.05 104492.8605 195698.5139 83409.5295 79592.57317 64158.69231 111370.05 38230.92225 111796.59 22846.55059 30759.26289 66160.30695 13539.98442 25152.2875 24554.69714 [M-H]- 173.066 [2M-H]- 173.066 37 4 47 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M172T330 0.164737206 8.46E-05 0.002164502 0.00760228 0.031479303 1 1 1 2.392171326 Vv:V_S 0.492766418 1.34E-08 down 1282 M172T330 172.0315554 172.0290351 172.0388275 330.464 318.86 348.246 17 15 10936 1220.936665 484.182 1207.284351 2087.717047 2289.628943 3826.738041 6095.21244 10870.72595 10923.82609 7557.252817 7154.962904 14629.26755 6254.930094 22434.60527 11893.68313 6371.650133 7996.975769 9528.797222 5691.1075 11199.97347 18387.97538 22896.91421 21995.715 13801.14656 27661.08545 43758.22188 [86][M+1]- 6 1 32 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M173T342 0.18618371 0.001110199 0.004329004 0.024745174 0.042258816 0.972222222 0.833333333 1 2.097466184 Vv:V_S 0.40768189 6.24E-08 down 1299 M173T342 172.9836806 172.9826017 172.9847173 342.095 334.764 347.828 16 15 6151 7857.087389 7187.80747 6615.9672 8334.678333 6365.5 5526.461348 6146.889811 8530.496111 8441.964251 3921.068385 6797.677368 6123.836533 1466.108333 7442.253469 5744.64828 6118.272892 3482.55615 5297.842739 5407.130276 5384.307444 12906.13882 2596.123529 1071.489 40231.02057 10130.74717 8981.633659 [M-H]- 173.991 [2M-H]- 173.991 96 10 21 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M173T366 0.355117593 0.000198353 0.004329004 0.01122765 0.042258816 0.972222222 0.833333333 1 1.106606668 Vv:V_S 0.040874835 0.025073228 down 1313 M173T366 173.0438177 173.0429589 173.0443134 365.951 350.042 388.864 43 26 1181910 46478.11095 50702.82636 53788.10185 114242.2434 62908.71008 68642.63538 1423296.489 1475956.369 1566667.515 1594297.311 1473282.344 1638448.336 1673347.77 1691007.331 206034.9523 108924.7021 203625.4368 205599.3644 133935.5463 312899.5022 2264424.317 1587105.2 5189530.813 367661.6936 6002730.944 4094023.218 [92][M]- [M-H]- 174.053 [2M-H]- 174.053 33 17 1046 TRUE FALSE 1 score{0.9362}adduct{(M-H)-}name{Shikimate}labid{S0021} 1 score{0.896}adduct{(M-H)-}name{Shikimate}labid{S0021} 1 7 Shikimate;(2S)-2-Isopropyl-3-oxosuccinate;2-Oxopimelate;Valienone;2-Methyl-3-oxoadipate;4-Methyl-3-oxoadipate;Demethyl-4-deoxygadusol C00493;C04236;C16588;C17696;C18307;C18312;C21281 2 shikimate;(2S)-2-isopropyl-3-oxosuccinate SHIKIMATE;CPD-7100 1 Shikimate HMDB03070 Organooxygen compounds C00493 138-59-0 8742
M174T366 0.286870519 5.45E-05 0.002164502 0.006671108 0.031479303 1 1 1 1.353003189 Vv:V_S 0.049788697 0.009038338 down 1342 M174T366 174.0468695 174.0453779 174.0534857 365.917 349.804 379.687 39 25 80421 6846.355904 4927.86 5469.5457 9039.450947 4621.743429 4209.166057 127162.5394 114850.5726 118146.56 127875.2118 126413.5402 128178.192 130665.548 135090.2663 23939.583 10724.93918 17568.26824 22731.00333 18584.98548 28113.07765 175088.8233 125555.2311 389223.6126 48458.93307 425720.9127 302424.6782 [92][M+1]- 33 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M174T403 3.098511781 0.001188764 0.002164502 0.025625182 0.031479303 1 1 1 1.492914581 Vv:V_S 0.234094493 0.237253519 up 1338 M174T403 174.0384451 174.0370946 174.0401045 403.199 393.084 417.742 27 25 16746 54521.355 25026.1704 37634.38143 15443.85429 24087.47534 16748.43692 9247.26 3829.131429 7454.027778 7660.669065 8883.170361 10474.77942 7469.564625 7934.9274 9556.04 9728.201368 9077.710105 14236.95969 4686.627273 12879.71765 10548.44236 13925.71588 5741.381087 6145.047611 2502.828 2832.391111 [M-H+CH3CN]- 134.021 [M-2H]2- 350.094 22 1 131 TRUE FALSE 1 score{0.9815}adduct{(M-H)-}name{N-Acetyl-L-aspartic acid}labid{S0246} 0 1 6 (S)-Malate;(R)-Malate;Malate;3-Dehydro-L-threonate;Penicillin;Penicillin C00149;C00497;C00711;C03064;C08126;C17404 2 L-threo-tetruronate;(S)-malate CPD-13061;MAL 1 N-Acetyl-L-aspartic acid HMDB00812 Organic acids and derivatives C01042 997-55-7 65065
M175T328 2.173940662 0.002086167 0.002164502 0.033725687 0.031479303 1 1 1 1.102204757 Vv:V_S 0.141857461 0.084394052 up 1364 M175T328 175.0227473 175.0219063 175.0233017 327.5125 310.618 336.211 24 23 44023 143989.219 135471.6591 181675.8129 80811.3 77697.94652 119029.6516 64235.29937 61140.78921 53404.82 60547.35888 50241.29783 65279.36368 53237.69837 46589.65356 70673.55644 48018.9907 81459.64255 64426.69714 26153.4845 46476.92874 20151.01111 11955.75955 18811.33868 51386.39007 21963.27826 16544.3959 [M-H]- 176.035 [2M-H]- 176.035 75 6 38 TRUE FALSE 2 score{0.9975}adduct{(M+CH3COO)-}name{Maleic acid}labid{S0004};score{0.8122}adduct{(M-H2O-H)-}name{D-Glucuronate}labid{L0108} 1 score{0.8039}adduct{(M-H2O-H)-}name{D-Glucuronate}labid{L0108} 1 0 - - 0 - - 2 Maleic acid;D-Glucuronate HMDB00176;HMDB00127 Organic acids and derivatives;Organooxygen compounds C01384;C00191 110-16-7;6556-12-3 444266;444791
M175T48 4.609158917 0.001729551 0.002164502 0.030633567 0.031479303 1 1 1 1.621293754 Vv:V_S 0.31739327 0.184946236 up 1373 M175T48 175.0381978 175.0361999 175.0494963 48.0175 32.167 57.676 26 24 35482 100908.9594 29275.00596 104751.1465 31499.66259 72058.63909 170931.339 21894.39525 24397.2132 18933.25 33501.15196 20108.17972 37150.74278 43137.1357 47531.303 43258.205 8091.5345 22175.13268 26405.54529 7528.679813 36464.15895 10851.91445 3065.128818 1580.295 17499.14084 1821.864 3806.5797 [98][M]- [M-H-H20]- 194.057 125 14 120 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M176T332_1 0.2157105 9.29E-05 0.002164502 0.007773967 0.031479303 1 1 1 2.514960981 Vv:V_S 0.188931801 0.099881538 down 1386 M176T332_1 176.0004244 175.9968151 176.0024991 332.012 325.65 335.439 25 25 10594 2507.122857 2741.20625 7126.444817 6162.876563 2480.1882 5735.16 11644.82455 14237.664 12318.045 9603.88 11829.73911 9355.345333 10250.29133 13918.17933 20632.15 14985.21556 32381.41091 21080.60447 13171.29091 15567.5235 17214.806 33053.21455 14167.681 18340.896 20092.48956 23496.11 6 0 0 FALSE FALSE 0 0 1 3 9-Riburonosylhypoxanthine;Niflumic;N-(p-Nitrobenzyl)phthalimide C11631;C13698;C14265 0 - - 0 - - - - - -
M176T388 2.785649982 0.002457512 0.004329004 0.036006901 0.042258816 0.972222222 0.888888889 1 1.685124141 Vv:V_S 0.355728912 0.046368038 up 1392 M176T388 176.0543362 176.0531225 176.0549733 387.8875 380.845 423.604 16 15 4101 6802.417778 4109.119444 13830.15075 5073.888375 6250.313636 11027.2436 5667.546013 7663.919551 8332.019948 9066.44 5729.7453 8743.950623 9170.500275 1724.949238 7035.720111 3933.977912 4676.4 10575.63208 3701.836 5227.068688 9225.285231 10164.88935 8648.45567 15751.01085 7271.823 6341.058222 [M+CH3COO]- 117.039 17 2 73 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M177T361 0.091647729 0.00080582 0.002164502 0.021355386 0.031479303 1 1 1 2.66576364 Vv:V_S 0.317941429 0.209007987 down 1402 M177T361 176.9707828 176.9685951 176.9724202 360.858 354.784 362.637 17 17 11961 1900.528696 2043.628643 4933.156 6316.052538 5184.928 1750.8681 7320.130066 8629.368229 3948.756923 5411.18 6808.3725 5144.072727 4291.873 5187.6 38692.54173 57521.95533 8834.360588 16388.80105 57432.0384 16317.62671 2959.4825 3045.556775 3396.909861 2519.312032 3774.712389 3273.772968 62 1 121 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M178T124 2.04430712 0.002648848 0.004329004 0.037256634 0.042258816 0.972222222 0.833333333 1 1.34108822 Vv:V_S 0.320272851 2.80E-08 up 1419 M178T124 177.9792261 177.9785288 177.9801715 123.7195 118.618 133.629 20 19 1253 5046.338 3481.813793 5507.15 5370.82494 7612.237872 8126.760709 4030.167273 1912.092824 2824.670333 4204.26761 3830.015 4838.215468 5643.59107 2139.36625 3430.344474 3703.04 6212.447411 3131.794857 5039.682066 5863.431429 6020.672 6628.4 6397.423953 1100.755968 4177.943895 4236.308757 111 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M179T280 4.340223637 6.40E-06 0.002164502 0.002730403 0.031479303 1 1 1 1.865148613 Vv:V_S 0.412025395 7.97E-08 up 1451 M179T280 179.0544486 179.0536947 179.0551545 279.567 266.105 294.224 30 25 433801 8822661.96 5105865.574 6532965.663 8323904.388 5680960.979 5258200.056 4019678.857 2629779.216 2927246.614 6296342.084 3838912.098 2639090.305 6751888.65 2546935.99 4676539.274 4973265.528 3796734.749 6556697.964 6006951.315 3003615.476 6737282.564 1158692.079 1977472.384 831497.7903 2427309.899 2669684.927 21 19 134 TRUE FALSE 6 score{0.9947}adduct{(M-H)-}name{D-Tagatose}labid{S0280};score{0.9938}adduct{(M-H)-}name{D-Fructose}labid{S0236};score{0.9248}adduct{(M-H)-}name{Alpha-D-Glucose}labid{S0099};score{0.905}adduct{(M-H)-}name{L-Sorbose}labid{S0376};score{0.8812}adduct{(M-H)-}name{D-Allose}labid{S0353};score{0.8659}adduct{(M-H)-}name{D-Mannose}labid{S0138} 6 score{0.9942}adduct{(M-H)-}name{D-Tagatose}labid{S0280};score{0.9936}adduct{(M-H)-}name{D-Fructose}labid{S0236};score{0.9201}adduct{(M-H)-}name{Alpha-D-Glucose}labid{S0099};score{0.9036}adduct{(M-H)-}name{L-Sorbose}labid{S0376};score{0.8804}adduct{(M-H)-}name{D-Allose}labid{S0353};score{0.8623}adduct{(M-H)-}name{D-Mannose}labid{S0138} 1 49 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;6beta-Hydroxy-17beta-estradiol;Estriol;2-Hydroxyestradiol;4-Hydroxyestradiol-17beta;D-Homo-A-nor-17a-oxaandrost-3(5)-ene-2,17-dione 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;C03935;C05141;C05301;C14209;C15385 28 L-gulose;scyllo-inositol;myo-inositol;β-D-mannopyranose;α-D-galactose;β-D-galactose;epi-inositol;β-D-fructofuranose;α-D-mannopyranose;keto-L-sorbose;1D-chiro-inositol;aldehydo-D-glucose;α-D-galactofuranose;hamamelose;α-D-altrose;β-L-galactose;aldehydo-D-tagatose;keto-D-sorbose;L-rhamnonate;keto-D-psicose;L-glucose;β-D-glucopyranose;aldehydo-D-mannose;β-D-galactofuranose;α-D-glucopyranose;aldehydo-D-galactose;β-D-altrose;keto-D-fructose CPD4FS-6;CPD-8050;MYO-INOSITOL;CPD-12601;ALPHA-D-GALACTOSE;GALACTOSE;CPD-8059;BETA-D-FRUCTOSE;CPD-13559;CPD-15616;CPD-8052;CPD-15374;CPD0-2486;CPDQT-8;CPD-15762;L-GALACTOSE;TAGATOSE;CPD-9570;L-RHAMNONATE;PSICOSE;CPD-3607;GLC;CPD-15373;CPD0-2485;ALPHA-GLUCOSE;CPD-15590;CPD-15761;CPD-15382 6 D-Tagatose;D-Fructose;Alpha-D-Glucose;L-Sorbose;D-Allose;D-Mannose HMDB03418;HMDB00660;HMDB03345;HMDB01266;HMDB01151;HMDB00169 Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds;Organooxygen compounds C00795;C02336;C00267;C08356;C01487;C00159 87-81-0;53188-23-1;492-62-6;87-79-6;6038-51-3;3458-28-4 92092;439709;79025;441484;12285879;18950
M179T395 6.386468709 0.00149549 0.004329004 0.028559499 0.042258816 0.972222222 0.888888889 1 2.308665055 Vv:V_S 0.39209435 2.20E-08 up 1437 M179T395 178.9997968 178.9968768 179.001121 394.6225 387.469 416.077 14 14 6778 16128.57606 25148.031 27721.75457 12629.875 13251.44333 6246.474224 6989.690808 6528.478577 5187.582341 2453.266667 2265.283333 5458.9959 9026.473393 6079.193952 2382.338538 4105.334435 5569.29018 5495.47486 6049.657143 12694.94581 8123.122308 3047.6 17129.75372 19389.1364 13261.25918 4510.177154 [M+Cl]- 144.035 103 0 0 FALSE FALSE 0 0 1 1 Ethchlorvynol C07833 0 - - 0 - - - - - -
M181T178 2.254792791 0.000971161 0.002164502 0.02347615 0.031479303 1 1 1 1.237628955 Vv:V_S 0.090236272 0.071604903 up 1488 M181T178 181.0850856 181.0838836 181.0857085 177.793 167.949 181.13 24 24 14012 19058.63993 13426.30339 18019.405 10443.22053 9393.15 14161.30252 25618.6012 22472.1405 25573.49229 30458.85639 29106.86278 31148.65824 32760.29804 30903.69141 7148.851366 5056.809167 9119.036417 7383.218303 2745.807152 10119.8332 83824.935 94220.50419 47835.27143 45256.07728 33240.39333 62707.13317 41 2 36 TRUE TRUE 0 0 1 10 Dacarbazine;3-Methylguanine;7-Methylguanine;alpha-Erythroidine;beta-Erythroidine;Lunacrine;Norgalanthamine;(-)-8-Demethylmaritidine;Sanguinine;4'-O-Methylnorbelladine C06936;C02230;C02242;C06531;C06532;C10711;C12173;C12180;C12232;C16702 9 7,8-dihydropterin;(-)-8-demethylmaritidine;(1S,15R,16S)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol;4'-O-methylnorbelladine;(10bS, 4aR)-normaritidine;N-demethylgalanthamine;N-methylnorbelladine;(10bS,4aR)-oxomaritinamine;(10bR,4aS)-oxomaritinamine CPD0-1718;CPD-19446;CPD-19464;CPD-19421;CPD-19445;CPD-19431;CPD-19422;CPD-19443;CPD-19444 0 - - - - - -
M181T193 2.442404591 5.94E-05 0.002164502 0.006671108 0.031479303 1 1 1 1.666731897 Vv:V_S 0.180197251 0.088316128 up 1476 M181T193 181.0155854 181.015222 181.0161927 193.016 182.038 196.256 26 26 40381 195299.8018 112735.9034 217785.929 164502.7792 133826.8033 266003.886 77610.50827 74532.91867 63297.29762 79039.80677 78115.50366 123890.2669 110105.8213 103350.759 92248.62823 74400.25154 108529.4161 73872.00325 77523.32534 96520.9528 103129.385 93689.97637 99741.534 109828.588 183048.5314 98768.31848 [104][M]- [M+Cl+NH3]- 129.023 [M-H+NH3]- 165.004 121 20 298 TRUE FALSE 0 0 1 5 Stipitatate;4-Hydroxyphthalate;3,5-Dihydroxyphenylglyoxylate;2-Hydroxyisophthalic;4-Hydroxyisophthalate C01853;C06680;C12325;C14097;C21168 0 - - 0 - - - - - -
M183T194 2.25908232 0.000319546 0.002164502 0.013531062 0.031479303 1 1 1 1.431713403 Vv:V_S 0.199642993 0.102477088 up 1516 M183T194 183.0114168 183.0100788 183.0126893 193.641 182.038 200.939 26 26 2016 10225.05261 8033.779759 12828.7725 7074.761619 7492.325 14863.65424 5080.464161 4341.886897 5637.552426 5566.644 4713.121423 7826.483419 7005.745423 8422.118571 5728.399269 3891.061622 6596.2564 4516.2744 4372.761581 6852.536433 3006.295833 4270.514143 9341.736 6467.636 11777.86989 9768.5572 [104][M+2]- 121 1 56 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M183T288 0.469129898 0.001490997 0.004329004 0.028559499 0.042258816 0.972222222 0.833333333 1 1.503519234 Vv:V_S 0.288406995 0.090178634 down 1523 M183T288 183.0388507 183.0371935 183.039999 288.499 279.242 294.955 19 19 7502 6910.655703 5847.462 4762.05165 6942.016889 6117.753831 10974.572 13585.41231 8853.938167 10684.03148 8303.646214 12133.03067 7821.385833 6190.464 13067.189 11871.47385 8295.60025 10715.253 8466.237009 4474.345474 8182.2246 18583.43889 13224.816 8356.0005 25864.50545 12475.008 7111.791519 [M+Cl]- 148.068 15 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M184T316 3.905668014 0.000428004 0.002164502 0.015048537 0.031479303 1 1 1 2.096309792 Vv:V_S 0.388583341 2.53E-08 up 1541 M184T316 184.059485 184.0579568 184.0702853 315.946 306.594 332.909 18 18 3076 7733.170688 17035.18857 12121.62667 11070.43878 9796.39375 12191.66756 8165.559728 5552.721541 6019.561425 9241.08825 6335.94015 3204.61 13713.95091 6898.923 8533.121929 5382.313361 6076.457256 17893.21485 6674.759111 3210.064 12679.20182 19070.41468 10827.28141 24270.80679 10885.11111 7743.454504 43 10 126 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M184T382 2.137151475 0.002801157 0.002164502 0.038097023 0.031479303 1 1 1 1.032790898 Vv:V_S 0.168229472 0.067274563 up 1531 M184T382 183.9714048 183.970048 183.9728192 381.9345 370.445 384.587 18 18 4443 2223.105835 1647.36381 1924.561678 1570.272217 1656.827454 1908.273893 8193.798 7347.648 7773.709167 8174.784273 6165.375 6100.6925 7123.7925 9596.005714 941.3181818 578.6097778 1313.774364 478.7907181 1006.000859 820.258 29324.0116 30346.1885 14627.22165 22374.82739 15222.3695 17725.575 [105][M+1]- 28 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M185T331 0.267358828 0.0007739 0.002164502 0.020958703 0.031479303 1 1 1 1.811372376 Vv:V_S 0.133494507 0.123321466 down 1554 M185T331 185.0202542 185.0193827 185.0210317 331.49 324.91 338.251 22 22 19382 6261.330479 15619.27524 6561.173571 10946.26867 20937.79375 11235.895 20943.45669 25782.08455 19101.19615 22973.19444 26422.58525 23020.7211 21620.125 23292.522 52623.398 36814.25405 24401.71067 74220.65467 41380.40667 42270.2292 6077.396333 4907.76178 5760.516273 4594.638889 8768.018824 6114.460871 [M+CH3COO]- 126 6 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M185T333 0.358847663 0.002942865 0.002164502 0.039378343 0.031479303 1 1 1 1.742273767 Vv:V_S 0.419649794 1.82E-07 down 1561 M185T333 185.0542431 185.0428452 185.0547917 333.188 317.863 343.061 22 22 6493 8263.239 9278.447222 9653.82 10849.25667 7002.963 11382.88747 5499.226111 12524.77854 10478.91118 6423.19125 9494.746769 10018.45481 7570.223143 19329.04984 10772.34214 9085.082 13202.50308 7946.994286 18567.4403 8231.335714 17271.021 27452.70914 12724.892 18582.372 17499.30875 16018.00067 [M-H+NH3]- 169.025 45 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M185T452 4.631183267 0.001416797 0.008658009 0.027868403 0.061815982 0.944444444 0.763194444 1 1.817138996 Vv:V_S 0.212350761 0.043785575 up 1548 M185T452 184.9747616 184.9739619 184.9752848 451.5545 446.265 454.206 14 14 14012 5757.885254 7010.814703 16695.40491 17384.5938 6051.440416 19677.41442 48981.39556 59938 51277.338 49411.85973 43086.94389 63769.202 72468.6 32540.37246 2161.959581 2200.996283 11226.90438 2476.959976 2072.092392 4878.594486 82974.6474 59742.001 50903.3917 71008.74113 43039.9367 43333.7085 [M-H]- 185.982 [2M-H]- 185.982 82 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M186T229 2.549839312 0.001452236 0.002164502 0.028074181 0.031479303 1 1 1 1.308168255 Vv:V_S 0.261526627 0.257001849 up 1584 M186T229 186.075117 186.0744878 186.0757788 228.5725 225.556 232.732 14 14 17265 44555.14875 25753.972 33743.6128 58958.72632 49411.93784 43383.55263 21932.15154 8938.948947 15981.84967 15820.91941 15138.40942 18322.4343 15181.01667 23457.93896 22332.35833 12291.67568 23080.42174 13146.90921 7457.250381 38121.6908 20023.2 19989.82835 4660.87085 16117.00307 1729.058557 4077.800995 [M-H+CH3CN]- 146.056 14 2 13 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M186T286 3.037613773 0.000460952 0.002164502 0.01567707 0.031479303 1 1 1 1.168309124 Vv:V_S 0.299451952 5.23E-09 up 1582 M186T286 186.0752283 186.0744473 186.0758604 286.088 279.185 300.613 19 18 85237 362039.9845 223282.2193 370590.4784 177726.2168 269435.2648 170084.4492 63499.5687 61729.11325 67564.28538 65007.75885 61179.88333 25562.35838 40883.58858 70604.65789 78096.33606 49779.66222 76754.14495 82216.743 31621.068 78164.43158 11015.36526 13507.49314 22376.82228 9417.164881 7115.268738 40100.35596 [M-H+CH3CN]- 146.064 38 10 40 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M186T400 3.209434801 0.003019551 0.008658009 0.039662486 0.061815982 0.944444444 0.777777778 1 1.74515369 Vv:V_S 0.169342293 0.11677295 up 1577 M186T400 186.0385093 186.0374866 186.0392757 400.041 391.372 413.093 30 24 13328 71309.66 51917.39953 64773.56822 48822.04646 69094.57617 19857.762 9941.483067 7458.1245 11326.35 8525.547692 7927.108571 8167.458462 7979.284333 8595.204333 10919.71143 9925.9635 9092.574706 44822.79545 7460.397 14404.2406 17464.63658 19090.82257 20176.22748 13715.169 9564.268677 7787.348377 [M-H-H20]- 205.058 22 2 66 TRUE FALSE 0 0 1 1 Lipoamide C00248 0 - - 0 - - - - - -
M187T156 3.480630088 0.000611214 0.002164502 0.018654844 0.031479303 1 1 1 2.041002286 Vv:V_S 0.23736289 0.215761757 up 1615 M187T156 187.0591222 187.0585953 187.0594598 155.744 142.628 161.722 18 18 4176 48174.29616 24414.76185 51324.52757 28766.75736 35646.51541 29262.26928 8118.672043 14625.2009 19220.91322 18766.43535 16476.993 23015.6689 18252.04026 21298.11747 12660.66853 4363.24375 15876.55414 12328.17447 6999.726726 20872.63851 37393.84034 31671.41485 4646.887905 28722.8601 33207.81747 16821.92878 [M+Cl]- 152.086 67 4 157 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M187T194 15.81377708 3.94E-06 0.002164502 0.002730403 0.031479303 1 1 1 2.577535574 Vv:V_S 0.725775985 5.71E-08 up 1589 M187T194 186.8617893 186.859827 186.8632702 193.806 177.323 197.089 19 18 776 3523.167826 6852.574595 2200.559118 2550.316522 2822.0124 2590.578667 981.8237333 633.7741667 574.9657143 1114.054867 596.0004444 945.8228571 3242.406867 791.2126072 1672.761 1172.795556 941.540151 1803.4434 3814.669 1079.932588 307.6828571 254.1526184 58.78637695 0 85.09598446 251.2415504 121 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M187T387_1 2.58267822 8.84E-05 0.002164502 0.007615597 0.031479303 1 1 1 1.274783057 Vv:V_S 0.078986143 0.078217699 up 1604 M187T387_1 187.0227821 187.0218875 187.0234288 387.402 380.275 393.624 25 25 71180 45585.12174 42672.888 71599.27717 36762.04059 38629.65941 35805.41 121605.484 111977.2367 105252.2309 106775.7832 111887.5419 124345.9117 148055.0424 114309.7866 15602.51357 14975.83 25645.209 18330.84 17516.21826 18607.79943 57105.21521 44117.91175 352342.9973 10497.59143 227612.0274 81299.3496 [M+Cl]- 152.062 17 2 80 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M188T380 3.274822878 0.003564059 0.008658009 0.043241838 0.061815982 0.944444444 0.75 1 1.452650012 Vv:V_S 0.119148185 0.119669575 up 1635 M188T380 188.0314889 188.0256164 188.0339531 379.8775 368.213 390.398 24 18 10936 5485.95 1741.325932 10191.46942 5238.460111 2448.829748 4043.625 11190.753 10057.41333 11628.204 7736.205556 9309.354706 12449.58 11678.62941 11226.0425 1279.354146 1397.939432 1360.761096 2591.397985 1116.025479 1453.896183 13901.04019 12627.86471 32002.32 7526.0625 33512.13667 23795.43158 [M+CH3COO]- 129.023 [M-H+NH3]- 172.016 3 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M189T47 3.227907875 0.001216334 0.002164502 0.025804693 0.031479303 1 1 1 1.522395876 Vv:V_S 0.124066114 0.122028432 up 1660 M189T47 189.0384256 189.0373918 189.0389889 47.204 45.832 53.394 27 26 29890 38889.74925 17840.8213 45803.399 17771.7925 22292.16343 20239.3476 55409.03171 63993.98695 62032.53961 41678.73367 59922.37179 66517.02621 62564.46288 58432.90965 11379.01442 7249.835455 11068.44091 8677.151577 2151.814286 14164.50814 119893.042 150386.7474 119079 281992.7921 140627.772 139158.2314 [M-H-H20]- 208.068 125 13 83 TRUE FALSE 2 score{0.9657}adduct{(M+CH3COO)-}name{Citraconic acid}labid{S0076};score{0.9632}adduct{(M+CH3COO)-}name{Glutaconic acid}labid{S0152} 0 1 0 - - 0 - - 2 Citraconic acid;Glutaconic acid HMDB00634;HMDB00620 Lipids and lipid-like molecules;Organic acids and derivatives C02226;C02214 498-23-7;1724-02-3 643798;5280498
M191T215 3.241301054 0.001072025 0.002164502 0.024168167 0.031479303 1 1 1 1.458779405 Vv:V_S 0.179270557 0.17064766 up 1699 M191T215 191.0177325 191.0171899 191.0181596 214.754 203.237 218.968 15 15 87766 768938.2772 227515.8657 236875.2261 208205.1145 184514.0135 329695.0098 93824.07223 106135.2042 85718.92709 84224.22174 86595.70038 154495.4367 108700.4186 111167.2234 102862.5149 65383.6875 113296.3761 133250.012 64674.7471 173762.323 44872.5064 38151.72703 30126.21553 31712.29684 48160.76033 35644.48901 71 11 103 TRUE FALSE 0 0 1 1 Pteroic C07582 1 pteroate PTEROATE 0 - - - - - -
M192T265 2.459187609 0.002091164 0.015151515 0.033725687 0.087016147 0.916666667 0.666666667 1 1.390787251 Vv:V_S 0.463056354 0.216622888 up 1728 M192T265 192.0527254 192.0493082 192.0577958 264.891 251.333 272.882 21 20 11419 33760.3476 17249.926 10132.23473 25178.02658 25495.69135 25399.71295 68609.33902 39883.351 53642.39321 55991.2506 26100.89682 43225.99901 49166.50363 115373.4052 12278.1015 11462.52391 9868.262973 11162.815 11903.57423 6747.484125 31894.12321 83178.33516 212381.1885 40575.0025 162188.1959 96004.55784 [121][M+1]- 52 0 0 FALSE FALSE 0 0 1 14 Toxoflavine;Ascorbate;D-Glucuronolactone;2-Hydroxy-3-oxoadipate;L-xylo-Hexulonolactone;D-Glucurono-6,2-lactone;5-Dehydro-4-deoxy-D-glucuronate;(4S)-4,6-Dihydroxy-2,5-dioxohexanoate;(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate;Parapyruvate;D-Galacturonolactone;2-Dehydro-D-glucono-1,5-lactone;Propane-1,2,3-tricarboxylate;Erythorbic C16789;C00072;C02670;C03217;C03289;C03387;C04053;C04349;C04471;C06033;C06430;C06440;C19806;C20364 4 6-(methylthio)hexyl-thiohydroximate;4-deoxy-L-threo-hex-4-enopyranuronate;L-ascorbate;L-xylo-hex-3-ulono-1,4-lactone CPDQT-412;CPD-13122;ASCORBATE;CPD-329 0 - - - - - -
M192T503 2.822385398 0.000106171 0.002164502 0.008524001 0.031479303 1 1 1 1.768922608 Vv:V_S 0.652319077 3.06E-08 up 1721 M192T503 192.0213128 192.0207972 192.0215848 503.39 489.843 515.272 29 25 87455 469479.7055 272666.4602 327210.3282 492705.9133 391878.2994 877321.6816 1507945.188 468149.073 515341.434 484811.4642 473671.7116 824123.1004 1851566.523 392366.7707 682468.9014 360160.4596 362020.392 288123.17 273139.2842 446853.4911 1016130.006 850172.6311 1179231.805 329532.1024 1274907.916 733052.1969 [M-H+NH3]- 175.999 105 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M192T586 0.342767981 0.000774386 0.002164502 0.020958703 0.031479303 1 1 1 1.749071225 Vv:V_S 0.409035385 1.41E-07 down 1719 M192T586 192.0212442 192.0207567 192.0214346 586.407 582.662 590.95 27 26 64719 253869.7155 198970.7206 296655.0265 244160.6687 276309.7359 281656.5353 33271.05827 177591.489 247910.2718 246648.5495 325168.638 255462.5998 285976.1773 364452.8138 641105.9458 440212.8557 327245.4743 512395.7215 211445.3477 844782.1294 1238924.86 256409.9989 257367.3137 379922.0256 228572.6468 302838.4424 [117][M+1]- 78 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M193T270 0.143662237 0.001745505 0.002164502 0.030633567 0.031479303 1 1 1 2.736684937 Vv:V_S 0.183870276 0.181414187 down 1738 M193T270 193.0118075 193.005573 193.0198273 269.876 251.431 299.243 26 22 19789 2123.4096 1349.727273 2396.451286 7322.314074 3047.16 31889.0751 19211.60417 23425.64795 30980.03138 17322.44917 20185.98738 22571.33276 25932.66196 25702.73567 64943.28279 34629.94367 45782.65391 35786.31442 31811.00275 147801.1188 2040.5212 48587.60148 18463.33595 5007.94715 3621.893 3622.02 30 2 91 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M195T201 0.240969342 4.82E-05 0.002164502 0.006217088 0.031479303 1 1 1 1.989082745 Vv:V_S 0.304316497 1.37E-08 down 1779 M195T201 194.9734734 194.9724356 194.9746065 201.435 195.852 208.486 16 14 4130 1757.770875 2295.50863 3360.605986 3192.287578 2713.710639 6363.264095 4667.050811 3545.553571 2530.115483 2667.888182 3867.063333 4234.73375 1760.253286 3216.895556 3721.949399 5877.601192 5219.816 4665.220198 4723.104362 9463.557273 7581.0612 6248.641891 32731.10465 6879.893356 11765.748 8998.2618 90 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M198T384 2.920175326 0.000348851 0.002164502 0.013829052 0.031479303 1 1 1 1.890156533 Vv:V_S 0.424784692 2.84E-08 up 1841 M198T384 198.0385266 198.030802 198.0405699 384.182 368.946 395.552 25 21 6151 21987.31429 19710.66669 21671.71671 15575.02 17674.99067 17869.50316 16900.29017 21544.63515 23406.4292 16304.86678 11150.16828 25648.86692 20435.37073 2489.0125 12059.01278 14731.30946 16371.51573 22644.3349 15249.45965 18277.65744 14488.92635 12694.16034 10927.49053 7506.182895 10063.924 10667.96971 [M-H+CH3CN]- 158.019 2 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M198T468 3.282158109 0.001465185 0.004329004 0.02818601 0.042258816 0.972222222 0.846527778 1 1.747864073 Vv:V_S 0.529293954 4.99E-09 up 1838 M198T468 197.9936057 197.9904375 197.9948386 468.151 457.578 493.24 26 23 9911 9854.541053 11600.60833 7839.838586 24312.29178 16472.46965 22066.28248 29791.8195 28321.488 31209.55476 33739.98557 30995.612 47083.41509 97814.2587 23976.21356 13080.54 6092.892857 15557.65048 12057.48225 5995.8225 14535.21117 52691.16321 43130.15377 45684.12936 35610.33382 35358.14238 42541.72238 [M-H]- 199.001 [2M-H]- 199.001 9 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M199T79 2.763510313 0.003451257 0.008658009 0.04263043 0.061815982 0.944444444 0.777777778 1 1.751043117 Vv:V_S 0.245164396 0.030534018 up 1865 M199T79 199.0590625 199.058446 199.0596026 79.16 64.847 95.779 27 23 3867 42276.79546 28407.77161 17400.13192 16550.66117 24472.19368 37786.1864 36201.487 19825.8795 23071.20158 40879.77181 34917.5925 41537.65221 47304.71413 30693.66163 34462.08565 5415.141949 11077.00132 14074.06786 8290.086486 18433.54066 17026.41905 35948.87533 7700.339368 11261.77286 19968.16103 42265.09482 [M+Cl+NH3]- 147.055 123 6 47 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M200T195 2.534177024 0.000174742 0.002164502 0.010562059 0.031479303 1 1 1 1.621425532 Vv:V_S 0.207446875 0.034603197 up 1891 M200T195 200.0907791 200.0896159 200.0990956 195.063 178.781 200.551 24 23 2878 10135.97053 4394.685769 5562.825 7262.706429 11655.52509 8628.60075 2787.356053 3109.744625 4143.541667 3858.20715 3336.645895 4437.813857 5721.718316 5353.599429 5639.172 4063.048512 6345.932 4643.550944 2022.243353 4807.446429 7931.3252 5113.025438 8969.638294 11576.98837 2954.340529 4754.016278 121 2 11 TRUE FALSE 0 0 1 3 9,12,13-TriHOME;9,10,13-TriHOME;9,10-Dihydroxy-12,13-epoxyoctadecanoate C14833;C14835;C14837 2 (9Z)-12,13,17-trihydroxyoctadeca-9-enoate;1,3-dioctanoylglycerol CPD-13087;CPD0-1815 0 - - - - - -
M200T213 2.195708249 0.000187292 0.002164502 0.010756278 0.031479303 1 1 1 1.304553604 Vv:V_S 0.164252575 0.088128786 up 1888 M200T213 200.0544856 200.0537071 200.055555 212.749 207.837 228.14 23 21 12257 38865.365 24484.82589 27161.32567 31576.355 33389.5172 37880.23974 12911.185 13352.53222 13116.63556 13319.70089 14117.734 20873.633 17426.61678 20340.41311 20118.593 12802.70905 24665.37368 14778.07333 9421.627263 22412.4145 12904.96343 12354.95566 10344.972 8400.761865 11073.23971 10920.22626 162 1 110 FALSE FALSE 0 0 1 8 Dibenzothiophene;8-Epiiridodial;Iridodial;Picrocrocin;Schizonepetoside;Schizonepetoside;Schizonepetoside;Schizonepetoside C20125;C11656;C11670;C17055;C17634;C17635;C17636;C17637 5 picrocrocin;(R)-reticuline;(S)-reticuline;salutaridinol;(S)-norlaudanine CPD-8668;R-RETICULINE;S-RETICULINE;SALUTARIDINOL;CPD-15801 0 - - - - - -
M201T333 0.244814381 5.32E-06 0.002164502 0.002730403 0.031479303 1 1 1 2.317675612 Vv:V_S 0.343470715 5.17E-08 down 1921 M201T333 201.1108758 201.1089849 201.112586 333.237 319.907 340.981 18 18 3759 5858.472111 6567.471497 5136.421706 10142.22064 6456.134199 5852.152765 9883.374794 6666.633643 4994.301375 5249.687273 8808.595182 6020.353895 3649.2225 8586.292909 9824.60625 8405.789921 14076.4381 7444.852882 6209.740944 5723.199786 8364.676556 8272.326125 13163.8588 7371.94737 4971.087187 7891.136 45 1 57 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M201T474 2.703436856 0.002390765 0.004329004 0.03535815 0.042258816 0.972222222 0.888888889 1 1.702015505 Vv:V_S 0.477667223 5.17E-09 up 1904 M201T474 201.023462 201.0228996 201.0238474 474.0295 464.713 487.268 26 25 58431 262170.4138 245810.8814 240179.1803 546556.8502 339418.6329 419877.9585 1106586.99 955073.4975 896584.2888 438155.4232 316733.3738 805056.9531 1641050.885 532533.8315 603620.8292 314114.7004 538297.7572 458038.5487 335639.186 437856.8227 824424.8671 2042616.245 528710.8668 1469542.233 545565.2195 678665.0455 131 25 177 TRUE FALSE 0 0 1 2 Tos-Arg-CH2Cl;Cyanofenphos C02087;C18973 0 - - 0 - - - - - -
M202T226 2.555535065 0.000436329 0.002164502 0.015123494 0.031479303 1 1 1 1.604878546 Vv:V_S 0.149250938 0.141425507 up 1944 M202T226 202.069835 202.0687639 202.0709926 225.568 223.117 230.606 17 17 11407 14555.39995 16444.488 9426.626762 12159.76 17792.97304 16794.74 13772.3495 11237.81324 17512.6835 11607.78598 14138.905 17735.43105 15107.70898 17662.11632 6382.134778 4193.7452 9247.979293 7122.762474 2812.912481 9347.96 26099.64706 26987.55828 60443.82995 37069.1354 40535.38313 36740.08967 99 9 48 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M202T396 4.253100715 0.002526773 0.015151515 0.03647434 0.087016147 0.916666667 0.722222222 1 1.857126865 Vv:V_S 0.109756922 0.101864509 up 1936 M202T396 202.0334524 202.0307007 202.0343229 396.3005 388.624 417.91 34 26 64184 60450.104 42312.62 77574.7704 27001.866 31392.224 14893.16613 90438.957 85797.86488 72879.14 82610.49486 87658.69524 97074.8115 104440.8983 71545.3625 5195.46 8047.047273 5892.559778 30286.89364 2722.907143 8174.66 172627.2443 167349.1936 328224.8234 240675.7549 320690.752 185364.23 [139][M]- [M-H]- 203.042 [2M-H]- 203.042 135 10 149 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M202T540 3.529191321 0.001158666 0.004329004 0.025323287 0.042258816 0.972222222 0.833333333 1 1.969939197 Vv:V_S 0.648489237 3.59E-08 up 1930 M202T540 202.0252041 202.0241222 202.0261992 539.856 514.87 553.381 51 21 5190 7642.468168 5727.963551 12004.81711 8360.2265 5961.915294 8474.044706 8059.269053 14454.21565 22574.35567 13221.95078 7921.67675 21772.51088 48864.37218 13058.36304 21349.0536 10368.54539 8340.424714 10967.0328 17665.886 5951.432857 15923.88 13600.69764 18267.13898 14733.32 14382.228 21389.30154 165 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M204T439 0.493851324 4.60E-05 0.002164502 0.006217088 0.031479303 1 1 1 1.161898836 Vv:V_S 0.223595349 2.01E-08 down 1984 M204T439 204.0212041 204.0203951 204.0217994 438.539 420.574 453.155 27 26 67033 54608.4 36282.95435 51300.73846 44285.26987 40875.78 65579.88971 104257.36 102205.5687 90966.74222 106947.0039 136871.5201 154633.2919 124367.769 185978.7342 83351.4066 57558.74592 105676.0846 79778.85888 44930.19432 71737.96667 189815.0918 360724.8202 85073.7855 414331.7208 334779.7281 360684.8586 [141][M+1]- 31 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M205T162 0.015553453 0.000137418 0.002164502 0.009373293 0.031479303 1 1 1 3.947162886 Vv:V_S 0.685551361 1.42E-07 down 2001 M205T162 204.9866554 204.9844168 204.9958456 162.0835 154.53 165.71 14 13 3487 3736.520107 3494.576498 419.504 1412.67425 789.12 1665.135941 557.9145 5664.292446 4733.083801 1149.248571 4493.346091 6370.011377 447.7462 3961.049057 2047.093765 11174.71881 3181.652682 11451.73098 1313.231741 2886.207 13285.66021 1039.983636 561.8972727 12293.1733 6531.34433 7238.082189 [M-2H+K]- 168.034 92 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M206T195 2.59521202 0.000612212 0.002164502 0.018654844 0.031479303 1 1 1 1.366327485 Vv:V_S 0.202239027 0.038014534 up 2031 M206T195 206.0801416 206.0790982 206.0805897 195.248 186.908 200.595 26 26 19717 52389.8604 28755.44571 27575.00157 31580.5959 28579.03239 78334.54941 13099.31595 12370.799 13456.0542 15597.88188 15674.86635 22487.57657 23115.88632 21348.86 21537.97309 16124.33952 28591.59104 10521.808 16417.102 18970.85764 13744.656 15765.45178 7227.89 7843.033111 7234.45 5487.126263 [M-H-H20]- 225.095 121 13 42 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M207T143 5.321096414 0.002109288 0.002164502 0.033826363 0.031479303 1 1 1 1.953999178 Vv:V_S 0.160375692 0.1617829 up 2054 M207T143 207.0854028 207.0840455 207.0858551 142.666 128.458 146.233 28 22 65011 580113.2625 510910.6235 676433.6269 482172.6856 721582.6735 421716.437 243408.9673 165707.9405 241659.0535 230335.6265 149535.8839 244739.5216 246072.706 225603.0356 96719.49738 43676.12061 64720.85431 334303.6217 19569.13548 128530.2102 12565.98111 14000.55626 14591.92843 15276.10481 8783.230182 2679.197368 [149][M]- [M+CH3COO]- 148.073 67 17 78 TRUE FALSE 1 score{0.9991}adduct{(M+CH3COO)-}name{Mevalonic acid}labid{S0218} 0 1 0 - - 0 - - 1 Mevalonic acid HMDB00227 Lipids and lipid-like molecules C00418 150-97-0 449
M207T330 18.58368673 0.001759834 0.004329004 0.030633567 0.042258816 0.972222222 0.888888889 1 3.144207603 Vv:V_S 1.414104504 4.63E-08 up 2042 M207T330 207.0278445 207.0252622 207.0368761 330.079 319.108 334.798 15 15 74341 41785.74727 309725.859 163411.0671 161375.3035 151799.1794 248875.4852 91363.26385 7079.009417 6427.758273 7134.16 4909.756333 5021.415 88287.5923 7753.983222 270177.5802 63521.96727 4110.189167 3690.107143 47983.51476 182232.7238 20368.24042 21129.79688 15986.67956 19803.14352 19626.79714 17545.38833 [M-H]- 208.038 [2M-H]- 208.038 6 1 38 TRUE TRUE 0 0 1 4 Fraxetin;3-[(1-Carboxyvinyl)oxy]benzoate;Fraxetin;3-[(1-Carboxyvinyl)oxy]benzoate C09265;C20772;C09265;C20772 0 - - 0 - - - - - -
M207T371 8.75280758 0.001263314 0.002164502 0.026576879 0.031479303 1 1 1 2.54072583 Vv:V_S 0.184193443 0.153672956 up 2041 M207T371 207.0307001 207.0273288 207.031646 371.39 366.096 382.734 20 20 63632 44808.0333 67423.34274 217349.0937 28557.48563 42865.74667 27630.04919 12758.22817 10346.55467 10470.52431 9564.535696 13002.50936 18461.08293 14083.64641 15690.97165 22295.03492 4005.866667 17455.6775 7766.767158 1550.763923 8333.7791 8832.761778 8830.615082 11311.27552 3842.26375 7496.259732 7679.381034 [M-H]- 208.038 [2M-H]- 208.038 87 5 70 TRUE FALSE 0 0 1 4 Fraxetin;3-[(1-Carboxyvinyl)oxy]benzoate;Fraxetin;3-[(1-Carboxyvinyl)oxy]benzoate C09265;C20772;C09265;C20772 0 - - 0 - - - - - -
M207T49 3.445928579 0.002324948 0.002164502 0.03477698 0.031479303 1 1 1 1.898353937 Vv:V_S 0.241187577 1.10E-07 up 2046 M207T49 207.0486392 207.047695 207.0493581 48.996 47.48 58.098 19 19 3417 10213.72484 12034.79012 8982.663529 24642.51814 31602.7764 27690.6777 5824.918118 8027.53764 8967.438835 6314.663158 5857.368 9342.3645 11701.9659 11639.82863 5756.23815 7239.914678 9589.091722 9219.766684 6683.691812 10385.44846 22356.35595 13972.2239 7341.437105 15835.68704 12114.46739 12646.35935 [M+Cl]- 172.074 51 2 127 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M207T63 4.269002063 0.000232937 0.002164502 0.011873686 0.031479303 1 1 1 1.857803325 Vv:V_S 0.611684669 2.85E-08 up 2048 M207T63 207.048577 207.0479608 207.0490123 62.772 59.349 66.437 13 13 3607 16485.58895 14164.40594 25033.01449 13876.53 22330.26069 20004.3219 10128.69904 10042.52789 9524.759611 12324.51334 9653.862857 6905.69355 31079.28346 30984.0047 9410.725873 7018.988512 8963.927619 10424.22993 14871.12988 15514.64702 6477.16 19117.59152 8992.755459 12959.69123 8940.073333 4724.931778 [M-H+NH3]- 191.03 122 1 32 FALSE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M208T142 5.953868767 0.000895167 0.002164502 0.022502148 0.031479303 1 1 1 2.41849324 Vv:V_S 0.207450817 0.19925704 up 2068 M208T142 208.0885131 208.0880344 208.089386 142.2715 132.755 145.602 22 19 8669 57296.91196 76777.00403 88315.5687 31007.40191 71021.05564 51486.21698 25093.22668 15014.043 14842.252 25888.93811 23685.10284 29390.1015 27850.71046 24461.7 10123.31235 8175.64921 6555.679878 32205.45514 2101.457368 14674.82596 6397.664 6381.056835 5891.528672 5292.767106 7105.735941 6337.331543 [149][M+1]- 67 0 0 FALSE FALSE 0 0 1 1 Proflavine C11181 1 homoisoalliin CPD-13604 0 - - - - - -
M209T261 3.683888655 0.000638491 0.004329004 0.01875091 0.042258816 0.972222222 0.833333333 1 1.773261832 Vv:V_S 0.617074999 0.081724465 up 2077 M209T261 209.0282645 209.0263997 209.0297021 261.4465 244.61 268.755 20 19 6133 90789.51435 12300.17161 66099.7404 50162.2373 48804.68672 42639.18769 21334.08349 9628.640229 10976.82395 9923.549045 11976.42356 33437.34467 15214.44283 2083.50125 10363.734 8366.733333 16412.90788 26049.15336 11894.06568 25055.708 22760.28138 32900.21995 27655.56744 55306.72474 24873.44967 27312.15536 [M+CH3COO]- 150.018 52 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M211T41 0.375381516 0.00104515 0.004329004 0.024168167 0.042258816 0.972222222 0.833333333 1 1.636404214 Vv:V_S 0.743735193 0.048819093 down 2131 M211T41 211.1312559 211.1298186 211.1330076 41.035 28.513 44.007 34 24 6835 4866.489 3364.896364 5814.720522 3549.350737 4197.473714 3459.821538 7960.577499 2355.076923 859.098 2965.36 5067.109636 3442.005 4017.838 12348.72489 9337.95 2660.61 9465.350625 4402.0482 4561.015 7986.687706 10105.92538 5826.99 3486.901538 10313.82778 5027.343444 5752.525167 25 1 133 TRUE TRUE 0 0 1 0 - - 2 6-hydroxypseudooxynicotine;protoemetine CPD-107;CPD-14815 0 - - - - - -
M211T42 3.431980315 0.004600033 0.004329004 0.049921464 0.042258816 0.972222222 0.833333333 1 1.918909433 Vv:V_S 0.108729527 0.027299524 up 2125 M211T42 211.0587793 211.0574873 211.0607325 42.388 40.944 44.687 25 25 12986 6116.97 8203.451292 28750.20331 7179.080045 14822.15467 13851.55246 10150.92121 11581.43205 11705.76 12179.36881 11259.01267 11950.0416 13749.42332 15437.30292 3898.665579 4376.991748 6996.056529 3569.077471 1011.398917 6471.17912 14418.80893 20013.5796 33711.3088 20470.99614 17774.26917 26471.08368 [M-H]- 212.071 [2M-H]- 212.071 25 0 0 FALSE FALSE 0 0 1 2 Chlorotoluron;Chlorotoluron C18817;C18817 0 - - 0 - - - - - -
M211T432 2.180988669 0.000741609 0.002164502 0.020445646 0.031479303 1 1 1 1.163899466 Vv:V_S 0.167979605 7.22E-09 up 2115 M211T432 210.9897564 210.9882711 210.9971344 432.2695 424.347 443.895 24 23 7860 17330.085 20968.53079 19882.41383 16275.5075 17752.53937 33894.21247 9240.807692 8392.3492 7249.830923 6718.4052 6783.954545 8796.375 6390.878 6711.373333 11799.425 9571.582133 12169.83706 10227.46818 3979.928571 9686.8265 2994.061571 3978.411293 6176.550545 2673.362467 5272.730909 4190.128395 46 1 51 TRUE TRUE 0 0 1 2 Deacetylepithienamycin;4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate C20816;C18349 0 - - 0 - - - - - -
M212T297 2.279659867 0.004467112 0.004329004 0.048951587 0.042258816 0.972222222 0.888888889 1 1.561957974 Vv:V_S 0.16643908 0.095607501 up 2140 M212T297 212.0881977 212.078089 212.0905057 296.9975 283.857 303.24 26 21 5413 18904.92729 5908.727647 8016.296 21463.23527 12958.08516 13535.5168 10383.76443 9583.368208 9859.867917 11129.3325 7530.031174 13421.25484 14563.6405 9484.17085 5260.9855 12353.15146 9474.265195 8882.747731 6976.531579 5040.889786 5826.713944 16138.42104 15684.792 9308.706232 12670.81441 9909.33399 [M-H]- 213.091 [2M-H]- 213.091 68 1 8 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M214T311 2.787157075 0.000443169 0.002164502 0.015245091 0.031479303 1 1 1 1.803856934 Vv:V_S 0.083445292 0.080998611 up 2179 M214T311 214.0700457 214.0689706 214.0710073 310.746 304.537 317.958 18 18 13670 32983.6947 57932.00571 48685.9519 49503.98219 75741.61788 35648.031 39636.25183 38771.04395 33964.11226 33159.43016 34532.01636 44093.11147 37790.74004 38385.67431 27321.25277 15239.97125 16718.898 21258.02905 11166.9392 24308.44643 30052.07975 17496.20074 20620.54924 19908.25696 29510.9353 34189.8252 [M-H]- 215.077 [2M-H]- 215.077 36 5 96 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M214T407 0.361081257 0.000948948 0.008658009 0.023332261 0.061815982 0.944444444 0.804166667 1 1.276315545 Vv:V_S 0.152387137 0.05145788 down 2176 M214T407 214.0467037 214.045522 214.0483056 407.011 396.779 426.894 29 26 185543 24691.25667 26614.5 65008.61081 23740.65231 26640.00625 28451.14312 255037.1895 285024.3357 266320.866 242021.25 261155.2315 254297.9163 237084.0774 186881.8781 68891.45865 48418.6743 146849.7834 110882.7211 41623.02993 104543.2469 1131260.195 1035133.988 252054.661 463237.323 389486.7965 604393.528 [156][M]- [M+Cl]- 179.077 29 15 264 TRUE FALSE 1 score{0.9885}adduct{(M-H)-}name{sn-Glycerol 3-phosphoethanolamine}labid{S0362} 1 score{0.9885}adduct{(M-H)-}name{sn-Glycerol 3-phosphoethanolamine}labid{S0362} 1 3 sn-Glycero-3-phosphoethanolamine;DNOC;2,4-Dinitroanisole C01233;C18653;C21159 2 4-hydroxylamino-2,6-dinitrotoluene;2-hydroxylamino-4,6-dinitrotoluene CPD-10457;CPD-10447 1 sn-Glycerol 3-phosphoethanolamine - - C01233 - -
M215T229 0.038168177 0.000347826 0.004329004 0.013829052 0.042258816 0.972222222 0.888888889 1 3.531969821 Vv:V_S 1.066209566 3.27E-07 down 2199 M215T229 214.9993829 214.9973664 215.0009743 228.58 227.176 244.437 15 15 8355 14679.2746 2856.6066 3947.06 2073.4416 13128.57695 2845.976923 2987.036471 2584.414737 2659.106667 3204.1334 17050.5704 20395.33724 3637.54875 33522.86815 15506.7252 10684.70485 2493.8592 15820.89159 6264.734923 11145.44176 22726.30091 21405.88683 10722.7267 8607.688889 6177.942474 9780.141176 [M+Cl]- 180.03 14 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M215T261 0.091880592 0.003878517 0.002164502 0.044942821 0.031479303 1 1 1 2.566380337 Vv:V_S 0.540767135 3.40E-07 down 2189 M215T261 214.8303202 214.8296935 214.8314752 260.6745 255.408 274.268 22 19 39310 47966.35636 33720.2173 128811.9109 92184.982 52958.59689 31039.48824 156302.781 134470.6527 94292.68842 226499.6366 442074.1242 209747.9166 206665.1037 153479.9558 295038.0633 650617.7068 41196.87387 140014.6046 228048.4849 73360.93762 49211.76404 61758.10576 324040.7963 204781.3485 75359.016 141649.0462 52 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M217T208 2.952030186 0.001521201 0.004329004 0.028840501 0.042258816 0.972222222 0.833333333 1 1.684739389 Vv:V_S 1.132449052 1.61E-08 up 2256 M217T208 217.0007948 217.0000465 217.0011842 208.415 191.223 217.527 28 23 17276 241710.0166 50814.23409 79197.78294 108102.6224 52135.69471 271899.3563 69360.72812 30101.45659 28676.55083 37635.6966 31601.53952 109423.615 290487.2732 12802.27821 395020.2006 137689.8237 178935.1163 160699.1909 382145.4383 231696.8247 527119.6811 190071.0974 43674.39919 111653.7139 32143.1553 32908.06832 86 17 179 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M218T307 3.651699408 0.002256381 0.002164502 0.034366855 0.031479303 1 1 1 1.981429922 Vv:V_S 0.156183318 0.154286831 up 2291 M218T307 218.1010487 218.1002966 218.1017342 306.816 302.696 314.002 15 15 34279 80700.47 45591.90368 152325.0807 40184.483 43082.04686 31617.596 30674.87124 18103.48578 26982.67183 28744.98399 27425.58043 26585.37356 28333.66422 33449.1625 15873.88811 17073.17361 11734.47471 23517.94677 21314.85638 23369.79914 30365.56913 23141.99913 51202.73168 39297.70266 45337.97308 31840.48063 [M-H]- 219.105 [2M-H]- 219.105 64 16 853 TRUE TRUE 1 score{0.9643}adduct{(M-H)-}name{Pantothenate}labid{L0174} 1 score{0.9631}adduct{(M-H)-}name{Pantothenate}labid{L0174} 1 4 N-Phenyl-1-naphthylamine;N-Phenyl-2-naphthylamine;N-Phenyl-1-naphthylamine;N-Phenyl-2-naphthylamine C14405;C14694;C14405;C14694 0 - - 1 Pantothenate HMDB00210 Organic acids and derivatives C00864 79-83-4 988
M218T397 5.185506929 7.11E-05 0.002164502 0.007302486 0.031479303 1 1 1 2.275064081 Vv:V_S 0.156422081 0.086558065 up 2288 M218T397 218.064879 218.0624386 218.0661664 396.948 389.184 421.164 25 21 10936 34135.4543 18799.75894 41956.79058 20874.22916 29260.2375 11612.7935 15460.55056 16714.046 12435.90809 14816.47967 16271.52955 19956.9285 20677.85888 12549.34369 4713.658388 5188.653786 4966.243046 9059.509444 5512.404441 5426.99 23510.49759 72488.88748 43400.57624 63127.25629 52981.0584 34686.41215 [M+CH3COO]- 159.054 135 1 19 TRUE TRUE 0 0 1 2 4-Methylene-L-glutamate;N-Methyl-2-oxoglutaramate C00651;C03623 0 - - 0 - - - - - -
M221T105 6.364593392 0.004376129 0.002164502 0.048656291 0.031479303 1 1 1 2.643145188 Vv:V_S 0.139157743 0.08360817 up 2360 M221T105 221.1006207 221.0982277 221.101373 104.5505 99.558 107.288 16 15 6573 44058.89833 32372.36845 53488.70979 51000.0759 38054.89184 59443.82455 15670.42115 13739.14303 15200.64824 17452.03385 13530.55436 12318.61882 14869.49329 16937.35059 1732.347222 923.1324 7616.379058 12560.9826 8912.875183 9230.603489 6053.131452 2533.711444 6475.964181 6359.232622 5664.250603 5636.394295 [M-H]- 222.108 [2M-H]- 222.108 58 5 145 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M221T286 0.345725073 0.002727861 0.004329004 0.037853287 0.042258816 0.972222222 0.888888889 1 1.637946475 Vv:V_S 0.56566044 9.16E-08 down 2343 M221T286 221.009235 221.0048072 221.0161659 285.839 263.888 299.626 19 16 2734 9934.46208 6556.668043 15714.69986 5288.859318 12305.90039 9872.584615 13377.92149 12195.19056 13594.6698 2760.862818 3704.733333 11450.04156 2877.930769 9572.667317 8801.487 9076.673571 11162.36503 12994.06727 8488.76459 10320.84954 13488.21565 9428.659727 13364.2608 1880.274 9058.495636 6567.2664 [M+CH3COO]- 162 38 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M221T41 0.086353306 4.70E-05 0.002164502 0.006217088 0.031479303 1 1 1 2.901636135 Vv:V_S 0.405277657 5.77E-08 down 2357 M221T41 221.0796992 221.0741124 221.0835603 41.1095 22.89 46.8 24 19 2402 4333.601706 1903.350167 5554.44505 1450.44 2245.642824 1735.916667 5182.498326 4638.281817 4368.0695 2590.105154 5376.653832 5708.896753 891.7944 3596.931947 3258.055385 4597.800269 3570.887864 6270.178095 1444.38 5023.535791 5256.489412 5617.855385 9483.26025 6153.96019 6450.6065 6942.283636 25 1 145 TRUE TRUE 0 0 1 2 Lipoamide;Pirimiphos-ethyl C00248;C19012 0 - - 0 - - - - - -
M223T457 3.234592002 0.001972874 0.004329004 0.032748037 0.042258816 0.972222222 0.833333333 1 1.570674729 Vv:V_S 0.270399043 0.269743801 up 2390 M223T457 222.9989021 222.9960827 223.0009694 456.697 449.881 479.398 21 16 6651 19494.59243 9869.347895 22361.17923 7297.702364 9618.2935 27797.68244 3571.980011 4870.548631 3803.170214 3168.075 6353.208564 3125.616943 4595.245338 4712.214308 5058.4296 9187.347909 5994.74808 3603.678286 1719.230857 6261.1602 1592.406 3627.338813 2803.31868 1897.838469 3201.89114 2307.539805 [M+Cl+NH3]- 171.005 9 1 32 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M224T331 0.425400063 5.82E-06 0.002164502 0.002730403 0.031479303 1 1 1 1.211543868 Vv:V_S 0.237327823 2.85E-08 down 2418 M224T331 224.0617794 224.0606865 224.064214 331.026 312.642 334.938 18 18 11619 3839.746373 4951.058221 5920.0746 6807.663256 5509.138501 4586.285 10665.10421 11588.07647 13649.14 10750.1625 12692.62671 9887.160658 6163.3812 12385.72558 4830.493867 6285.861863 6203.8125 4870.431693 4087.190704 8367.295473 36329.07419 38095.53304 6941.391429 113669.5086 9570.457414 22926.7016 [M-H+NH3]- 208.038 6 0 0 FALSE FALSE 0 0 1 2 Fraxetin;3-[(1-Carboxyvinyl)oxy]benzoate C09265;C20772 0 - - 0 - - - - - -
M224T472 3.273316817 0.001396563 0.004329004 0.027868403 0.042258816 0.972222222 0.888888889 1 1.267087511 Vv:V_S 0.85587763 0.268838479 up 2412 M224T472 223.972017 223.9702656 223.9734267 472.121 463.59 483.779 14 14 6493 1372.320309 467.8318247 839.6987732 1114.18927 1663.813229 3833.94 8225.9975 9755.324229 3105.250909 6554.408409 4183.280333 21841.5567 31912.22397 3820.070272 2487.433036 1349.571119 1099.719476 2737.585529 1366.510498 686.8545227 52175.37707 47326.31316 15167.32112 38640.92068 6397.464286 20174.5205 [M-H-H20]- 243 131 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M226T388 0.363857784 0.004108055 0.004329004 0.046524692 0.042258816 0.972222222 0.833333333 1 1.458044691 Vv:V_S 0.28565563 0.072175129 down 2456 M226T388 226.0152052 226.0109109 226.0170441 388.282 380.275 400.603 16 15 3759 3179.185455 5302.062563 8014.394 2789.454712 2063.532286 6741.72 2180.384332 2966.268889 2835.730794 3625.78 4767.1065 2965.775333 2288.72 3661.589193 13439.81922 7462.623682 10067.19857 4244.923615 2668.577911 6255.806471 2022.742875 2374.211426 1685.098985 1396.854973 1857.738702 654.224205 34 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M227T460 3.857930396 0.002091781 0.002164502 0.033725687 0.031479303 1 1 1 1.92694823 Vv:V_S 0.644222053 1.68E-07 up 2471 M227T460 226.9856408 226.982986 226.9931241 459.6755 448.875 489.624 36 25 3417 12130.78591 8198.313333 13638.82548 17193.99429 16737.54333 7294.114429 32203.40318 8458.75 10463.35385 10874.76285 7233.586267 17491.86565 34435.9126 10009.01429 12408.21429 16149.60218 15348.14848 18482.56277 10899.75355 18436.75176 9057.829 15428.4 11628.21742 9457.353886 8282.271429 11326.32678 [M-H-H20]- 246.004 9 0 0 FALSE FALSE 0 0 1 2 Isopentenyl;Dimethylallyl C00129;C00235 2 dimethylallyl diphosphate;isopentenyl diphosphate CPD-4211;DELTA3-ISOPENTENYL-PP 0 - - - - - -
M228T331_1 2.099409439 0.002752847 0.004329004 0.038065725 0.042258816 0.972222222 0.833333333 1 1.320810508 Vv:V_S 0.448479873 0.26586911 up 2513 M228T331_1 228.0602425 228.0577196 228.0628864 331.365 324.91 336.049 16 16 2734 11476.90027 9099.310561 8772.909508 11527.59615 10633.43477 5489.98 5247.456923 8709.602208 7068.378571 5731.576364 2775.29 4276.543077 4158.549154 11048.22852 4587.99375 5266.88975 8243.613456 2493.47 3403.854167 3662.109 4422.496882 9128.95255 6827.245878 8523.787071 6688.542143 8112.866667 [M-H+CH3CN]- 188.041 6 0 0 FALSE FALSE 0 0 1 2 4-Chlorobiphenyl;2-Chlorobiphenyl C06584;C14353 1 indolylmethylisothiocyanate CPDQT-429 0 - - - - - -
M228T360 4.678640491 0.000471439 0.002164502 0.01578418 0.031479303 1 1 1 1.776348039 Vv:V_S 1.146142213 1.12E-07 up 2509 M228T360 228.0250727 228.0226539 228.0344087 359.8415 352.924 377.265 14 13 2030 9900.974857 3793.952939 4739.807647 3395.022222 3979.675316 7030.21965 1006.156408 1969.301533 669.5588888 1482.536994 1443.832484 1040.631299 10014.92636 2511.780932 4779.728554 6616.361357 3990.231131 3268.92225 6588.825243 3215.002105 2945.046 0 4502.857333 4517.033067 0 206.989563 [M+Cl]- 193.06 8 1 29 TRUE TRUE 0 0 1 1 Toxoflavine C16789 1 6-(methylthio)hexyl-thiohydroximate CPDQT-412 0 - - - - - -
M229T430 0.482110068 0.000940199 0.002164502 0.023194799 0.031479303 1 1 1 1.01082218 Vv:V_S 0.294766638 0.257630995 down 2522 M229T430 228.9635387 228.9626036 228.9646872 430.36 423.792 434.177 17 17 10920 15784.785 18585.78235 13730.72429 29657.75313 22513.37118 27348.5082 9704.050387 5122.09728 11006.35024 8706.127337 4912.363636 8548.577654 8075.633333 5892.248571 39780.858 45664.146 56342.85794 39130.67813 38429.325 36899.74269 8860.789917 10420.61382 13056.37384 5766.387222 8705.748873 8456.773275 106 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M229T439 2.042202854 0.003547844 0.008658009 0.04314442 0.061815982 0.944444444 0.75 1 1.13685536 Vv:V_S 0.299844019 0.287868029 up 2530 M229T439 229.0087214 228.9986232 229.0108637 438.709 426.637 461.86 39 26 7177 36163.86795 21187.865 37159.52842 14788.9705 18843.35211 30736.49611 13457.33475 11744.86923 15471.94133 20877.71318 12801.17647 27522.03966 12635.872 20918.87515 19371.16727 13502.93114 19185.29024 12934.0221 8781.697571 13305.94909 14109.64059 9376.208 9268.385273 7617.841 11760.242 8130.444 [M-H]- 230.014 [2M-H]- 230.014 31 5 112 TRUE TRUE 2 score{0.9096}adduct{(M+CH3COO)-}name{Dihydroxyacetone phosphate}labid{L0026};score{0.8616}adduct{(M+CH3COO)-}name{Glyceraldehyde 3-phosphate}labid{L0102} 0 1 2 Guanabenz;Guanabenz C07034;C07034 0 - - 2 Dihydroxyacetone phosphate;Glyceraldehyde 3-phosphate HMDB01473;HMDB01112 Organooxygen compounds;Organooxygen compounds C00111;C00118 1957-4-5;142-10-9 668;3418
M229T458 7.509747068 1.26E-05 0.002164502 0.003410635 0.031479303 1 1 1 2.358270655 Vv:V_S 0.848514111 7.00E-08 up 2538 M229T458 229.0442144 229.0416331 229.0462901 458.247 453.681 466.029 20 20 12986 7996.962947 4360.5425 8514.186098 7279.076316 11284.12579 8095.994531 27087.23201 9046.949211 9159.204286 10287.0705 8230.9904 32103.87379 72321.72816 22280.527 4771.017 7158.753 6751.838606 5044.514944 5259.114286 5701.284706 8647.866571 9107.14212 2480.85 17091.97057 16366.53442 1840.607143 [M-H]- 230.05 [2M-H]- 230.05 9 1 21 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M230T204 2.135601249 0.004131139 0.002164502 0.046633865 0.031479303 1 1 1 1.398618847 Vv:V_S 0.219642891 0.12739331 up 2552 M230T204 229.9906341 229.9882305 229.9992738 204.459 194.168 208.12 13 13 1416 3643.084198 1355.354115 2165.141364 1711.506927 2203.585794 5063.737625 1138.173538 1308.285 960.1384615 1571.607568 1439.064286 1842.972022 2071.313747 2014.649 1945.519763 1274.640909 1171.75 1148.442959 1446.189575 1761.15712 2048.76 2612.312335 2748.229733 1989.646219 6284.733467 3389.63625 90 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M230T379 2.508233541 0.000247491 0.002164502 0.01204447 0.031479303 1 1 1 1.623333026 Vv:V_S 0.061084324 4.04E-09 up 2558 M230T379 230.0645172 230.0636697 230.0658492 379.239 363.048 384.019 29 25 26082 94861.82974 60366.63945 58224.7135 82489.64685 109307.5928 120551.3858 65195.61844 58087.83086 60405.95983 58627.96145 61871.99936 69294.96583 60945.61524 59717.77 22601.00511 22201.37443 34510.1445 40745.6145 30173.10527 38143.16453 54448.55647 36802.6296 43499.85795 11475.55473 43956.0815 39620.46947 [176][M]- [M-H]- 231.072 [2M-H]- 231.072 3 16 67 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M231T317 2.821471547 0.001803857 0.002164502 0.030988524 0.031479303 1 1 1 1.498413283 Vv:V_S 0.067606762 0.013365017 up 2604 M231T317 231.1327981 231.1316077 231.1334623 317.4155 314.123 321.45 18 18 56847 57007.31288 61161.76667 77912.33796 82412.509 181808.558 80285.72526 36536.21913 43206.47754 43770.29662 36962.50941 38843.45195 44484.616 45200.67838 42441.41988 25853.20773 45144.49967 27500.15294 16163.24834 27468.73817 58609.13388 16100.67789 19029.34933 10805.31844 27309.57509 16055.28155 15242.2016 [181][M]- 43 7 235 TRUE FALSE 0 0 1 1 Piperazine C13811 0 - - 0 - - - - - -
M231T378 6.128681587 7.93E-06 0.002164502 0.002970387 0.031479303 1 1 1 2.695479377 Vv:V_S 0.468843546 0.216030751 up 2594 M231T378 231.0675472 231.0660692 231.069713 378.3645 361.204 383.349 20 18 2722 11586.80471 8864.221714 9998.902225 5292.740833 14011.81889 12623.87516 9074.396667 9975.734857 7826.867815 7565.527125 2442.15 10855.476 10683.47789 1582.706667 2650.401833 5327.74585 5398.647818 5520.825 4938.592706 6691.056022 8904.235294 8770.650892 5944.776923 4608.118371 6269.083575 5213.8 [176][M+1]- 3 2 219 TRUE TRUE 0 0 1 2 Goniothalenol;2-Hydroxy-7-methoxy-5-methyl-1-naphthoate C09930;C20841 2 aloesone;2-(2'-methylthio)pentylmaleate CPD-6801;CPD-19479 0 - - - - - -
M231T433 2.620817966 0.000206233 0.002164502 0.011286372 0.031479303 1 1 1 1.552793845 Vv:V_S 0.156780246 2.01E-08 up 2584 M231T433 231.0155112 231.0078614 231.0172541 432.566 413.489 442.051 29 21 8885 19829.18307 24637.88426 27151.48373 19472.92188 23505.36581 12119.89933 13555.584 8579.2104 13069.56836 15213.9439 13930.22143 12746.44219 16465.92375 14090.84444 14479.22143 12130.0755 11037.29925 9953.809091 4616.56 8554.952182 10063.014 9113.086364 7672.457689 5888.415814 6314.081602 7516.873385 46 1 32 FALSE FALSE 2 score{0.9975}adduct{(2M-H)-}name{Maleic acid}labid{S0004};score{0.9402}adduct{(2M-H)-}name{Fumarate}labid{S0003} 0 1 1 CNQX C13668 0 - - 2 Maleic acid;Fumarate HMDB00176;HMDB00134 Organic acids and derivatives;Organic acids and derivatives C01384;C00122 110-16-7;110-17-8 444266;444972
M232T88 0.140925546 0.000419969 0.004329004 0.015048537 0.042258816 0.972222222 0.888888889 1 2.279848842 Vv:V_S 0.385396507 0.061446252 down 2615 M232T88 232.0590433 232.0586375 232.0595305 87.8955 75.222 97.944 26 20 12625 6556.960554 3871.936444 8592.310132 8414.353065 41175.94564 6885.993833 37647.75315 100181.7816 76562.59119 34999.35714 69804.28226 118539.5034 64573.86237 103590.3273 78580.8739 13399.19562 31567.66375 35696.43812 12976.49872 64653.74359 212201.4635 67376.52908 87641.4 21789.53529 229732.7766 188594.5409 54 11 47 TRUE TRUE 0 0 1 1 2-C-Methyl-D-erythritol C11434 1 2-C-methyl-D-erythritol 4-phosphate 2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE 0 - - - - - -
M236T339 5.037165238 0.000292634 0.002164502 0.013008164 0.031479303 1 1 1 2.055163289 Vv:V_S 0.191757662 0.047916055 up 2697 M236T339 235.9610554 235.9593564 235.9631005 339.202 336.875 341.895 13 13 1881 1709.611294 6948.279529 4575.101429 5171.003 5650.904 4567.51 1677.325 1721.9925 1476.025 2285.807143 1884.542857 1368.27 2030.16 1577.68 1039.871592 387.2627767 1347.811493 1123.582967 1169.184062 1770.434163 1418.206667 319.796224 636.3159587 873.28722 530.7717743 457.445204 56 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M236T374 2.352971427 0.00041283 0.002164502 0.015048537 0.031479303 1 1 1 1.53024461 Vv:V_S 0.112026166 0.030455786 up 2703 M236T374 236.0753496 236.0729063 236.0762574 373.609 357.286 387.524 42 26 19400 76745.75559 52855.20136 39350.21167 44957.50165 41666.31429 73985.03571 64178.982 59017.52118 69512.47377 64971.92291 70393.62204 93571.6421 89840.55913 69809.04543 41323.30585 16550.82254 35908.43068 19328.21763 20995.29528 25828.20414 43873.50086 27182.8539 73935.19421 77201.0448 22078.40486 50202.4005 84 6 51 FALSE FALSE 0 0 1 4 N-Acetyl-D-glucosaminate;N-Glycolyl-D-glucosamine;Glycolyl-D-mannosamine;8-Amino-3,8-dideoxy-D-manno-octulosonate C01133;C03146;C03521;C21333 0 - - 0 - - - - - -
M237T226 6.378173816 1.21E-06 0.002164502 0.002379111 0.031479303 1 1 1 2.724121555 Vv:V_S 0.319160935 0.244902694 up 2732 M237T226 237.0956087 237.0941572 237.0968812 226.074 218.297 239.812 34 26 13178 102152.8024 45475.78431 56032.786 60741.6894 38860.5888 103944.2735 41691.23478 20237.58689 24679.5895 36769.15283 32959.38992 59235.06842 55621.44883 56635.05472 13993.49259 10590.752 13203.57859 18069.02533 6861.8888 17634.60419 23771.66 37577.38713 53847.6134 27765.41062 48437.12217 46511.77513 [M+CH3COO]- 178.083 14 15 41 TRUE FALSE 0 0 1 2 Digitalose;D-Thevetose C08235;C16287 1 O-ureidohomoserine O-UREIDOHOMOSERINE 0 - - - - - -
M237T331_1 0.222845777 8.90E-05 0.002164502 0.007615597 0.031479303 1 1 1 2.350917635 Vv:V_S 0.181611683 0.153974401 down 2727 M237T331_1 237.0593905 237.0585123 237.0600529 330.812 317.499 336.881 21 20 70478 47740.80422 32702.23579 32018.06533 29549.48691 58365.35737 38318.64855 87047.11524 107095.5806 75645.15043 74166.51814 75703.8614 103032.8777 71900.4167 76733.71257 189697.7829 126719.0029 205122.7056 222901.0346 57869.76914 292186.6334 51083.08935 53686.96739 92185.02046 52730.78266 114097.2169 112765.717 [188][M]- [M+Cl+NH3]- 185.062 6 9 89 TRUE FALSE 0 0 1 2 3-Deoxy-D-manno-octulosonate;Ketodeoxyoctonic C01187;C21063 1 3-deoxy-α-D-manno-octulosonate KDO 0 - - - - - -
M237T449 2.961254933 0.000487894 0.002164502 0.016061715 0.031479303 1 1 1 1.294260633 Vv:V_S 0.119522939 0.119547694 up 2719 M237T449 237.0052033 237.0037148 237.0060812 448.887 443.656 453.24 24 24 20173 49334 42496.61231 56083.00482 32169.35618 30700.72757 20304.79 4181.605 5176.3296 5602.156 6388.196471 5213.341111 5591.242222 6327.170769 5343.995556 16585.56212 11974.38737 18447.765 13333.421 6286.644923 18992.05533 6114.66 2465.061625 4323.911541 3321.722182 7102.108114 4235.19375 39 2 40 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M237T455 6.1432496 0.002474365 0.008658009 0.036119303 0.061815982 0.944444444 0.777777778 1 2.256542241 Vv:V_S 0.180785179 0.150995395 up 2714 M237T455 236.9698588 236.9626805 236.9718493 454.544 451.069 472.221 20 17 20173 40308.58334 37573.59232 37517.14288 13537.02504 30807.90543 5783.85095 4775.410938 4082.0625 5851.594667 5351.223706 5712.412 4951.270588 8258.071333 6204.40637 4940.084423 1778.963333 7431.884983 5728.94 7601.104858 2034.988 8517.73764 5119.479909 4745.819217 1968.439286 4839.158238 2521.947273 [M-2H+Na]- 215.994 [M-2H+Na]- 215.994 9 2 40 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M238T448 2.084911443 0.004414437 0.002164502 0.048752619 0.031479303 1 1 1 1.160080387 Vv:V_S 0.322136773 0.178734231 up 2743 M238T448 238.015642 238.0074806 238.0183093 447.9075 443.631 453.24 22 21 2136 3639.924286 4068.946667 6473.506667 2845.983429 3814.134909 3652.694118 2573.405624 1829.806 1400.618 2510.325027 1662.098889 2859.5 2465.073333 912.0384 2169.769091 2492.565333 3818 2132.263083 1817.285455 3250.7315 999.5773333 898.7519531 789.0124286 1463.300732 1197.25375 2004.667419 [M+Cl]- 203.038 39 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M239T232 2.078814493 0.000843118 0.002164502 0.02196573 0.031479303 1 1 1 1.385739997 Vv:V_S 0.407352936 1.73E-08 up 2771 M239T232 239.0196931 239.0114851 239.0217587 232.457 227.176 243.87 13 13 1938 4829.270769 3673.464864 3213.7274 3526.48 3995.264694 2731.595294 1366.725455 1428.854545 1822.575329 2431.936871 2142.498646 2856.940492 3230.134746 519.57 4373.76 3768.261091 1809.03375 2646.503462 2577.597071 4224.16 7160.195059 6166.181743 3074.486398 3276.674631 2168.504599 3136.111129 [M+Cl+NH3]- 187.027 89 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M239T322 2.979917932 0.003405306 0.008658009 0.042515324 0.061815982 0.944444444 0.777777778 1 1.533215568 Vv:V_S 0.404343202 1.20E-08 up 2778 M239T322 239.0748147 239.0742482 239.0753502 321.89 309.93 336.049 37 26 30366 225105.8625 374062.2725 276153.9193 530244.3161 246187.7095 356835.0947 385470.2367 321225.5585 379925.3388 331086.7539 248983.0187 452202.7536 405055.5178 25226.11 339604.6683 381791.0338 192106.5011 258074.5209 145957.2458 290423.5446 236529.3274 407377.1004 279037.9677 384015.0973 318934.6814 325800.3782 [M+Cl]- 204.109 1 22 340 TRUE TRUE 1 score{0.9683}adduct{(2M-H)-}name{Purine}labid{S0108} 0 1 2 N6-Acetyl-N6-hydroxy-L-lysine;N5-(L-1-Carboxyethyl)-L-ornithine C03955;C04210 1 4-methylene DAP CPD0-1500 1 Purine HMDB01366 Organoheterocyclic compounds C15587 120-73-0 1044
M241T187 4.969350806 0.000466419 0.002164502 0.015750145 0.031479303 1 1 1 1.720044253 Vv:V_S 0.864322005 0.130688727 up 2797 M241T187 240.786765 240.7855435 240.7887156 186.9945 166.448 200.103 24 21 1523 4944.678692 4549.388824 3171.933333 7556.870676 5247.468235 3501.28 459.9817963 1079.308305 1656.202498 2108.582455 838.4477778 3001.144467 7066.577769 1848.292308 7605.705 9930.726816 2852.322308 5812.919839 7660.581429 4051.987692 2392.456 4899.4 713.244 1346.433333 0 83.16405311 53 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M241T399 3.265975231 0.002053464 0.002164502 0.033462153 0.031479303 1 1 1 1.973949405 Vv:V_S 0.34736127 0.251098239 up 2820 M241T399 241.0795048 241.0755938 241.0823717 399.2785 391.299 405.391 26 25 8885 36071.90053 30487.71015 38994.1452 16364.29895 19995.34737 18612.28768 7431.543 9915.606364 8784.322857 14632.77765 6306.201538 16379.86269 16847.61518 7924.0334 7057.58625 8919.692893 5049.385455 20569.7721 11532.69444 12639.282 24853.34661 26496.66982 15664.84615 42928.0871 20971.52407 17632.55868 [192][M+2]- 22 3 35 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M241T454 3.950111329 6.23E-05 0.002164502 0.006671108 0.031479303 1 1 1 1.746425547 Vv:V_S 0.294064406 7.70E-09 up 2808 M241T454 241.0096555 241.0080309 241.0105005 454.378 440.166 477.4 47 24 21568 67636.62317 58697.35781 106821 43223.29405 57206.302 90426.48889 20342.304 16315.5275 19023.31463 19681.26 18884.91006 29447.457 42565.33006 25441.508 36758.994 19552.7815 55165.19178 28741.79159 17427.63113 34082.25429 64453.7124 27450.33005 7905.761115 6733.069102 3539.029 12076.709 [M-H-H20]- 260.029 9 11 84 TRUE TRUE 1 score{0.9173}adduct{(M-H2O-H)-}name{D-Fructose-6-phosphate}labid{L0326} 0 1 36 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 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 26 α-D-mannose 1-phosphate;β-D-fructofuranose 1-phosphate;aldehydo-D-allose 6-phosphate;D-allulose 6-phosphate;β-D-glucopyranose 1-phosphate;α-D-glucose 6-phosphate;D-tagatofuranose 6-phosphate;α-D-glucopyranose 1-phosphate;1D-myo-inositol 6-monophosphate;1D-myo-inositol 2-monophosphate;1D-myo-inositol 4-monophosphate;2-deoxy-6-phospho-D-gluconate;β-L-galactose 1-phosphate;1D-myo-inositol 5-monophosphate;α-D-mannopyranose 6-phosphate;1D-myo-inositol 3-monophosphate;α-D-galactose 6-phosphate;β-D-galactose 6-phosphate;β-D-glucose 6-phosphate;1D-myo-inositol 1-monophosphate;β-L-gulose 1-phosphate;D-hexose 6-phosphate;β-D-mannopyranose 6-phosphate;β-D-fructofuranose 6-phosphate;α-D-galactose 1-phosphate;hexulose 6-phosphate MANNOSE-1P;FRU1P;D-ALLOSE-6-PHOSPHATE;D-ALLULOSE-6-PHOSPHATE;CPD-448;ALPHA-GLC-6-P;TAGATOSE-6-PHOSPHATE;GLC-1-P;CPD-6702;CPD-6746;D-MYO-INOSITOL-4-PHOSPHATE;CPD-19599;CPDQT-4;CPD-6701;MANNOSE-6P;1-L-MYO-INOSITOL-1-P;CPD-1241;CPD-15712;GLC-6-P;D-MYO-INOSITOL-1-MONOPHOSPHATE;CPD4FS-5;D-HEXOSE-6-PHOSPHATE;CPD-15711;FRUCTOSE-6P;GALACTOSE-1P;CPD-26 1 D-Fructose-6-phosphate HMDB00124 Organophosphorus compounds C00085 643-13-0 69507
M242T198 2.54742488 0.000617969 0.002164502 0.018692949 0.031479303 1 1 1 1.165755557 Vv:V_S 0.224158892 0.064638433 up 2848 M242T198 242.0644377 242.0639531 242.0651039 198.156 189.432 206.903 15 13 17166 19880.55479 9773.701654 9898.274358 10299.01837 7392.57564 22543.76371 26363.14267 24967.31948 22408.99769 27757.79111 24884.29556 45556.1987 43369.58604 35073.5886 6893.051146 6740.484279 9692.27336 4908.484368 4214.384134 8865.233519 103640.5603 75548.54008 53232.62273 93547.19288 182417.6073 157265.4954 [M+Cl]- 207.095 113 4 144 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M242T200 0.317278725 0.00229184 0.002164502 0.034432499 0.031479303 1 1 1 1.654581736 Vv:V_S 0.196844066 1.54E-07 down 2832 M242T200 241.874346 241.8722982 241.8771894 200.409 190.508 207.408 17 17 1238 420.432 89.06001663 341.712 356.6359863 392.7681928 115.0775103 883.4298462 1013.598333 951.0245625 700.2222222 835.006 1483.92 1092.518222 888.5828571 1298.7 1059.397144 875.8154297 497.3284476 386.6485714 746.7698182 1860.922 1313.837778 3763.510625 119.811203 564.0762482 1924.794174 113 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M242T90 0.14799325 0.001962903 0.004329004 0.032651413 0.042258816 0.972222222 0.833333333 1 2.400660958 Vv:V_S 0.645069344 8.60E-09 down 2845 M242T90 242.064467 242.0639457 242.0654235 89.8085 79.273 105.139 32 24 14764 35758.44147 106771.4318 40951.29167 127700.4455 14016.56367 41364.298 39018.21 36993.26588 33588.23263 43766.065 130678.9325 169711.9345 54403.59173 109210.6259 121913.3204 19228.19359 100315.5349 104355.0138 26270.06893 97399.24799 176467.9003 153950.3502 148630.3184 287383.9279 109821.3547 235587.007 54 14 102 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M243T203 2.539433673 0.000595941 0.002164502 0.018315869 0.031479303 1 1 1 1.720290727 Vv:V_S 0.310760405 0.296251948 up 2881 M243T203 243.1325829 243.1294826 243.133462 203.439 197.158 208.473 19 19 2663 5821.290941 3086.439337 3064.08 5661.133077 3227.502842 4886.968286 1986.4614 3377.023071 1665.342286 1912.916364 3738.926422 4172.338714 3403.337318 3971.594286 1504 1505.387 1984.964 1366.625882 2060.76709 3509.381058 13752.42283 10402.77306 4243.077 3126.64 6739.03 5341.44 [M+Cl]- 208.171 90 3 61 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M245T451 2.668151579 0.002978611 0.002164502 0.039520596 0.031479303 1 1 1 1.122087732 Vv:V_S 0.246706917 0.060077389 up 2911 M245T451 244.9956051 244.9948743 244.9968436 450.9745 446.265 453.616 14 14 14012 7831.890589 4590.740348 4219.22517 15988.49672 7948.921143 10249.89343 49279.06564 56554.14842 45653.5375 46300.95756 37751.51143 68003.67619 74288.385 31583.43067 5453.052521 5412.772581 7126.721036 4687.882565 4713.780946 4507.40874 82230.42152 58899.74859 49429.944 42570.46526 35703.53552 32309.88 [201][M]- [M+CH3COO]- 185.982 82 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M246T393 2.19021282 0.00227846 0.002164502 0.034432499 0.031479303 1 1 1 1.664607064 Vv:V_S 0.344854758 5.73E-06 up 2938 M246T393 246.0958146 246.0939453 246.0978264 393.385 376.903 397.044 19 16 2957 7077.531616 5200.502495 4667.90625 4474.374063 6997.02662 5547.200439 2288.0368 8398.325429 9706.43835 7213.8 5892.313 8861.964688 8236.771786 5226.338571 2167.463553 3325.735718 7266.652 4897.553101 2499.53 3446.688 4039.935 6102.700889 9447.9105 5925.628 6170.326667 6800.30225 94 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M249T192 2.454900983 0.004355511 0.002164502 0.048608739 0.031479303 1 1 1 1.560793365 Vv:V_S 0.215107784 0.122852782 up 2995 M249T192 249.1318859 249.1290734 249.1330747 191.9885 162.481 199.576 28 21 3976 7704.921087 4706.290071 9628.492022 6070.827913 4580.765538 5579.7717 5577.544227 5726.105 5440.29 9483.989255 8809.596426 8153.598737 7282.85 7327.514091 2446.66842 2677.480065 1450.2915 2020.996022 2548.059285 1007.682 17607.80653 12163.52867 13416.5215 9265.73104 12955.51333 14546.82978 142 2 22 TRUE FALSE 0 0 1 2 N(omega)-Nitro-L-arginine;Nandrolone C04337;C08154 3 4-(γ-L-glutamylamino)butanoate;4α-carboxy-5α-cholesta-7,24-dien-3β-ol;4α-carboxy-5α-cholesta-8,24-dien-3β-ol CPD-9000;CPD-12928;CPD-4702 0 - - - - - -
M249T401 3.149208996 0.000693665 0.002164502 0.019703102 0.031479303 1 1 1 1.900820143 Vv:V_S 0.216543376 0.207932066 up 2989 M249T401 249.0594754 249.0558339 249.0618744 400.9285 391.859 407.083 14 14 3076 7745.333333 7885.6026 11384.64223 6693.577821 4517.915 3848.4625 2630.357086 3536.676348 3186.55156 2654.15888 2134.302897 4786.814118 4077.929055 3257.011204 2405.070455 1358.826965 2826.112662 2967.256 2204.580284 3218.891347 8370.996842 5646.51619 7715.297 11207.44726 5973.186222 6984.9065 22 0 0 FALSE FALSE 0 0 1 1 Pseudorhodomyrtoxin C08951 0 - - 0 - - - - - -
M249T98 2.744884884 0.000259421 0.002164502 0.012391371 0.031479303 1 1 1 1.714778181 Vv:V_S 0.481317731 4.31E-08 up 2983 M249T98 248.97033 248.9699114 248.9708101 98.168 82.116 115.966 15 14 24823 232837.0065 207347.3718 207249.4492 206611.0844 226788.1626 121935.4649 148694.4844 81045.71125 168023.7988 169059.5692 115792.576 157317.7164 363752.3113 98798.03013 221700.2687 296665.2341 204427.6072 215800.4715 223261.1586 195248.8413 534737.3627 232481.4378 203308.1604 116266.8117 193278.9638 203882.0429 114 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M251T200 11.75411974 0.000169738 0.002164502 0.010562059 0.031479303 1 1 1 2.99245403 Vv:V_S 0.21487806 0.038269362 up 3025 M251T200 251.1111038 251.1103782 251.1120814 200.409 188.882 204.973 29 26 52110 420380.7479 176086.465 125712.0602 96484.65686 66889.80341 499886.6015 83929.3 87740.50753 89652.05962 95164.90417 85270.72133 146011.1716 158565.2309 129760.721 9932.34 23652.04867 27907.98073 50873.86073 6713.108182 36764.53629 57367.62461 51410.527 355660.6416 114183.3065 202344.5338 230520.4478 [211][M]- [M-H]- 252.118 [2M-H]- 252.118 113 21 69 TRUE FALSE 0 0 1 1 p-N,N-(Dimethylamino)phenyldiazonium C13681 0 - - 0 - - - - - -
M251T37 3.04130502 0.002206528 0.004329004 0.034175126 0.042258816 0.972222222 0.888888889 1 1.536796467 Vv:V_S 0.275648825 0.055222614 up 3010 M251T37 250.8890774 250.8872793 250.8902922 37.2355 35.69 40.507 20 20 3655 5606.24 4028.521667 6241.89525 6373.47 5091.9408 2716.381111 2498.271429 2569.527 2670.14 2327.277667 1853.585 4012.45 4965.05 3350.297143 2100.329091 6753.619849 1928.689293 3621.333333 2495.16 1808.745714 523.5657143 676.800471 1938.88 0 1553.606877 1273 [M+Cl]- 215.914 74 0 0 FALSE FALSE 0 0 1 1 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone C19205 0 - - 0 - - - - - -
M252T200 6.703787891 0.00041885 0.002164502 0.015048537 0.031479303 1 1 1 2.493773053 Vv:V_S 0.269209668 0.107207795 up 3040 M252T200 252.1145006 252.1136351 252.1154987 199.769 177.873 204.973 31 23 6124 19391.35435 18662.007 15973.91248 12590.57803 8015.470161 56551.48897 10372.64222 11126.64045 10007.2878 12462.90239 8989.921552 18772.37991 19880.66979 18289.08497 4025.924917 4102.634094 3635.758833 7016.712818 2488.869774 5268.5653 9455.74887 6466.210286 42635.5848 9564.321828 27057.17667 29973.35397 [211][M+1]- 113 0 0 FALSE FALSE 0 0 1 5 Anantine;Carbamazepine;Glycosminine;alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile;alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile C10568;C06868;C10688;C14904;C15121 0 - - 0 - - - - - -
M252T328 2.283890155 0.002836896 0.002164502 0.03841773 0.031479303 1 1 1 1.486220745 Vv:V_S 0.248385658 0.151064933 up 3034 M252T328 252.0601813 252.0557471 252.0613064 327.667 323.043 335.417 14 14 3417 4824.885714 4323.6887 5001.538455 12598.31839 6794.28 8611.287778 4564.444 4400.133333 3876.95445 4134.891462 3332.706887 5261.163889 3142.588736 2295.552 2281.415157 2872.438851 2284.020429 3268.892288 2429.413696 2863.803272 3014.32875 9482.399643 4220.621151 5067.722379 5384.065247 3866.134094 [M-H-H20]- 271.079 75 2 102 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M253T42_4 0.379116658 0.000119198 0.002164502 0.009105348 0.031479303 1 1 1 1.617111825 Vv:V_S 0.347076479 0.109202058 down 3064 M253T42_4 253.1416129 253.1398948 253.1452274 42.394 41.24 43.888 19 19 4101 3787.232404 2226.32 3753.704051 3437.787674 1981.638529 1947.717333 2970.198125 3150.2755 2833.025556 5611.244603 5654.76822 4368.079083 2619.671538 5891.962778 4903.259671 3363.369163 5378.609659 3552.021471 1947.190769 3703.857868 10153.11564 12142.76448 11582.11 9273.394773 11078.77008 10988.47855 [M-H-H20]- 272.159 25 0 0 FALSE FALSE 0 0 1 2 1,1,2-Triphenylpropane;(R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol C14278;C15463 0 - - 0 - - - - - -
M254T339 0.427959273 0.001782054 0.004329004 0.03088395 0.042258816 0.972222222 0.833333333 1 1.630087385 Vv:V_S 0.223921976 6.22E-09 down 3082 M254T339 254.0938523 254.0917601 254.0997298 339.37 328.872 344.421 24 22 4343 1853.638455 1703.319974 1826.156667 4051.593 2049.4275 3089.768308 2239.413333 3706.645714 4790.043167 4232.06875 3629.082727 4394.253158 3011.926457 3820.1735 5022.750133 4101.834375 13989.91053 4313.642512 3350.482143 6656.335833 6528.48 3194.097143 2930.909649 7851.8505 4646.586107 3060.903333 [212][M+1]- 56 0 0 FALSE FALSE 0 0 1 2 Dimethachlor;Halfordinol C18718;C10596 0 - - 0 - - - - - -
M256T334 0.49621696 0.000124042 0.002164502 0.009135056 0.031479303 1 1 1 1.023327607 Vv:V_S 0.275343837 4.85E-08 down 3120 M256T334 256.0572458 256.0560944 256.0643328 333.702 330.525 336.049 13 13 20557 6672.945408 5252.039063 6583.413086 6039.342073 6672.142154 6157.318697 5921.679556 9921.2085 12810.35 7967.192308 10196.50471 10815.42921 5923.333333 11348.10107 6538.446426 5886.784412 6139.177455 4961.892 4294.369727 5662.201257 50821.72606 40009.33228 5308.365591 41756.06078 3319.691369 8904.874688 [M+Cl]- 221.092 16 4 57 TRUE TRUE 0 0 1 14 N-Acetyl-D-glucosamine;N-Acetyl-D-mannosamine;N-Acetyl-D-galactosamine;N-Acetylhexosamine;N-Acetyl-D-hexosamine;N-Acetyl-beta-D-glucosamine;N-Acetyl-beta-D-galactosamine;N-Acetyl-alpha-D-glucosamine;N-Acetyl-L-altrosamine;N-Acetyl-D-allosamine;N-Acetyl-D-gulosamine;N-Acetyl-L-idosamine;N-Acetyl-D-talosamine;Pyrimidodiazepine C00140;C00645;C01132;C02711;C03136;C03878;C05021;C20328;C21036;C21039;C21049;C21052;C21061;C02587 6 N-acetyl-α-D-glucosamine;N-acetyl-β-D-glucosamine;N-acetyl-α-D-galactosamine;8-(methylthio)octyl-thiohydroximate;2-amino-6-acetyl-3,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-4-one;5-hydroxy-L-tryptophan CPD-12541;N-ACETYL-D-GLUCOSAMINE;CPD-3604;CPDQT-414;A-PYRIMIDODIAZEPINE;5-HYDROXY-TRYPTOPHAN 0 - - - - - -
M256T442 3.217327466 0.00131988 0.008658009 0.02747305 0.061815982 0.944444444 0.777777778 1 1.649348496 Vv:V_S 0.115370992 0.056152381 up 3114 M256T442 256.0438284 256.0407858 256.0457164 441.885 424.875 446.586 19 16 6038 8162.4851 4510.7325 6311.25 4444.357647 4307.842588 2029.495532 5779.314133 5718.809571 5181.816496 6395.029182 6058.476529 7916.0822 8374.89115 6729.953125 1424.687929 2381.469297 3413.0025 1201.079217 748.8550483 2039.988446 25032.35792 12615.58333 8615.319909 50192.90007 10510.40679 7449.085154 77 2 39 TRUE FALSE 0 0 1 2 L-Cystine;Cystine C00491;C01420 0 - - 0 - - - - - -
M256T56 36.18415924 0.000285256 0.002164502 0.012825128 0.031479303 1 1 1 3.783119857 Vv:V_S 0.818165552 1.23E-07 up 3122 M256T56 256.0803297 256.0779596 256.0813417 55.924 46.252 71.955 31 24 4784 87337.40872 26456.15713 87088.13902 29877.30032 8350.773 6587.776 17064.07125 7364.591348 3354.566786 8804.895105 5186.784421 4426.251 27339.02098 3903.42 9208.763136 596.8428571 9523.36 2841.357167 4026.358784 14255.31875 40756.69605 21272.79323 28043.62505 17151.28773 18579.51364 12193.08571 [M-H+NH3]- 240.061 122 6 49 TRUE FALSE 0 0 1 1 (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate C05817 2 (1S,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate;(1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate SUCCINYL-OH-CYCLOHEXADIENE-COOH;CPD-9923 0 - - - - - -
M257T326 0.468859499 0.003440734 0.002164502 0.04263043 0.031479303 1 1 1 1.217970133 Vv:V_S 0.1587272 0.153659958 down 3142 M257T326 257.0313743 257.0301032 257.0394528 325.693 317.31 334.405 16 15 8885 4451.807593 3528.75876 4751.669647 4084.268524 1577.385833 3429.76 7531.9083 5752.286667 9319.006316 9407.0145 7611.235522 7541.722222 9274.622826 7349.457143 6926.366272 7344.356198 7928.121306 6343.656923 9332.543342 8837.402001 38172.29386 75211.719 6465.36199 7244.854603 17131.265 20889.47944 37 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M258T386 2.361356977 0.000154109 0.002164502 0.009938761 0.031479303 1 1 1 1.365768557 Vv:V_S 0.127554478 0.038045792 up 3176 M258T386 258.0596724 258.0574976 258.0673832 385.664 373.027 405.963 31 26 29414 82363.19737 59613.69635 72529.17205 55447.15111 57212.01256 72860.6868 33921.60131 27366.67267 30400.64 26744.893 29395.41395 41157.68478 38155.37143 27346.36989 30097.2375 25400.42623 26934.10588 41752.00706 31392.62237 39989.96922 13531.3585 15693.96375 19958.91286 10702.42581 14204.5425 14980.689 17 6 207 TRUE FALSE 0 0 1 0 - - 1 L-cystine CYSTINE 0 - - - - - -
M259T288 0.111833867 0.001346207 0.002164502 0.027727027 0.031479303 1 1 1 2.395925332 Vv:V_S 0.429856203 4.18E-08 down 3217 M259T288 259.1154323 259.1054542 259.1165283 287.906 275.521 295.287 18 17 5810 9028.675263 21568.05577 15722.09943 15848.46319 16652.98853 18524.53621 12292.23158 17970.16263 19232.75674 10555.59917 19831.51928 17795.52352 2477.872 11974.71827 16145.11261 10048.83762 17618.9006 14443.49104 14143.29102 6313.0952 25534.16667 30416.2557 20536.69343 14100.54305 44380.9145 39111.71489 [M-H+CH3CN]- 219.103 15 0 0 FALSE FALSE 0 0 1 2 N-Phenyl-1-naphthylamine;N-Phenyl-2-naphthylamine C14405;C14694 0 - - 0 - - - - - -
M260T189 2.268381462 0.000775601 0.002164502 0.020958703 0.031479303 1 1 1 1.126442817 Vv:V_S 0.319513914 0.257642213 up 3225 M260T189 259.9350134 259.9309469 259.9398584 188.6 166.468 200.883 27 25 1028 4459.662353 4542.033056 5135.62725 4094.5685 2526.105263 4441.662533 1458.9216 1448.211692 1606.997333 1500.918571 3029.233373 2902.390222 2426.743533 3119.132632 2848.609091 2033.48925 2971.122941 1980.631579 1760.803333 2367.825353 1185.5025 2888.551667 582.0854805 2262.397385 388.6533333 1460.16 53 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M263T194 2.146725484 0.000839164 0.002164502 0.021935369 0.031479303 1 1 1 1.369722059 Vv:V_S 0.552926164 0.259616655 up 3299 M263T194 263.0054873 263.0035904 263.0071084 194.27 181.339 202.488 21 21 1537 6750.312698 5224.30972 3958.909059 3311.641652 3961.797542 7109.7065 1824.096299 993.373125 2689.147222 2458.567429 2630.979913 2831.525647 6274.09613 6122.991176 5921.238714 4352.635635 2920.862842 2328.930864 2579.192824 3648.487889 5765.635913 5774.946701 3402.804039 5848.695519 4193.174 4909.273714 121 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M266T180 0.320375425 0.000631996 0.002164502 0.01875091 0.031479303 1 1 1 1.12876968 Vv:V_S 0.200128549 0.174430063 down 3363 M266T180 266.086806 266.0862817 266.0875411 180.272 177.153 182.784 14 14 24823 1564.545333 1620.609765 1923.133253 1444.149475 1602.923886 1175.993617 48086.37976 28773.51271 33896.43519 46982.28438 32980.11245 34868.57696 37394.34026 37556.69327 5001.04977 4139.69054 3721.201285 4585.056558 2229.264724 10801.44654 188849.5368 133010.6435 15718.43409 144950.4236 20648.9568 66772.24775 [239][M]- [M-H]- 267.094 [2M-H]- 267.094 79 7 116 TRUE FALSE 1 score{0.9998}adduct{(M-H)-}name{Adenosine}labid{L0016} 1 score{0.9991}adduct{(M-H)-}name{Adenosine}labid{L0016} 1 2 Neuraminic;Miserotoxin C06469;C08507 0 - - 1 Adenosine HMDB00050 Nucleosides, nucleotides, and analogues C00212 58-61-7 60961
M266T195 3.514802387 0.001745725 0.002164502 0.030633567 0.031479303 1 1 1 1.869456416 Vv:V_S 0.387723599 0.175444859 up 3357 M266T195 265.9923589 265.9910994 265.9962475 195.425 183.408 209.175 22 21 2727 8363.568086 6725.616923 7707.4515 6401.564167 7410.52168 10505.25 1670.615471 1349.489067 2467.233 2658.518217 2867.0581 3431.682632 5538.914778 3729.42963 2832.850952 3530.198195 968.07 4751.992708 2857.935111 2949.103536 2802.103278 1391.921608 2078.779132 1399.169846 956.5245455 2431.360599 [M+CH3COO]- 206.986 121 1 9 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M266T316 2.923371136 6.59E-06 0.002164502 0.002730403 0.031479303 1 1 1 1.509369888 Vv:V_S 0.131993345 0.117661746 up 3361 M266T316 266.0681915 266.0669772 266.069705 316.2055 310.034 329.073 22 22 23384 93529.22589 59268.69391 57096.31678 51145.66284 49086.975 64051.14522 25720.79832 18030.0983 26195.77813 26500.1334 25186.6836 25201.54505 33037.98821 29773.17525 19143.60685 28713.61509 23021.92872 25979.0851 14345.6265 31060.25748 15402.86107 12302.00514 6504.6576 40290.9491 9463.72995 7415.824706 [M-H]- 267.079 [2M-H]- 267.079 43 4 47 TRUE FALSE 0 0 1 2 S-Ribosyl-L-homocysteine;S-Ribosyl-L-homocysteine C03539;C03539 0 - - 0 - - - - - -
M266T335 0.357755101 0.003102321 0.015151515 0.040289319 0.087016147 0.916666667 0.666666667 1 1.413506401 Vv:V_S 0.208186179 0.017669472 down 3365 M266T335 266.0938081 266.0927658 266.0951552 334.652 325.587 340.981 25 25 25506 20383.1405 23304.96429 28043.22556 12845.90429 21806.969 35015.92774 26821.50545 38166.1592 40413.25263 29718.01175 34737.21973 30068.64 23842.63177 32917.64369 53659.199 39486.24769 78289.34917 44734.1166 10517.19025 46461.886 27990.4919 26370.971 3317.266827 76910.96476 4807.513385 9819.10752 [237][M+1]- 16 0 0 FALSE FALSE 0 0 1 2 Prinomide;4,4'-Methylenediphenyl C10958;C19453 0 - - 0 - - - - - -
M266T423 2.053715484 0.000805276 0.002164502 0.021355386 0.031479303 1 1 1 1.196534031 Vv:V_S 0.157349307 0.156140688 up 3358 M266T423 266.0574226 266.0550543 266.0592546 422.5585 409.279 426.652 26 25 7177 19591.84143 18547.194 13144.857 16815.25154 16454.02182 13964.81818 8241.795235 8044.910769 8018.837727 8487.6 12167.00163 9270.746667 8953.195 9503.881143 11628.32 6051.29375 10274.86909 9633.388889 3735.967308 10799.57243 7098.913125 9798.8294 4128.63625 2698.02427 3488.374286 6578.822067 [235][M+1]- 102 4 62 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M268T142 4.37008404 0.002464206 0.004329004 0.036037862 0.042258816 0.972222222 0.888888889 1 1.83019687 Vv:V_S 0.343888772 0.299586874 up 3406 M268T142 268.1094694 268.1065825 268.1101199 142.315 131.875 148.374 33 21 14889 111374.6985 68467.63035 113750.5886 40756.18259 131276.2981 98447.02989 30613.1215 14696.09077 49333.64216 30956.63563 46200.20682 56301.80455 33067.76696 32246.8682 21651.77406 9278.105191 6899.931 66239.84512 7902.794317 18610.6601 3143.92171 2684.654285 1201.486765 1528.068 2578.256767 3309.850708 [241][M+1]- 67 0 0 FALSE FALSE 0 0 1 9 Disperse;Methyl;Acetochlor;Alachlor;Phenytoin;Oxcarbazepine;Carbamazepine-10,11-epoxide;2-Hydroxycarbamazepine;3-Hydroxycarbamazepine C19412;C19459;C10925;C10928;C07443;C07492;C07496;C16601;C16602 0 - - 0 - - - - - -
M269T386 5.710770277 4.78E-07 0.002164502 0.001882369 0.031479303 1 1 1 2.250465745 Vv:V_S 0.115578187 0.108698138 up 3434 M269T386 269.1367442 269.1351964 269.137783 385.816 374.259 390.398 21 20 22213 56012.80263 33926.54229 28971.4854 55269.99837 30815.5915 54242.80737 15279.83717 13521.31067 15283.7475 14968.80788 13672.3235 18198.01007 13680.56318 18969.51088 6541.305333 9226.562824 9998.887684 6230.196154 5562.942071 11265.41043 4736.16 3681.061483 5734.034049 3726.939979 6491.79258 6065.717798 17 2 59 TRUE FALSE 0 0 1 2 Penciclovir;Icacine C07417;C08690 0 - - 0 - - - - - -
M269T401 0.246970474 0.001808556 0.002164502 0.031001566 0.031479303 1 1 1 2.321572975 Vv:V_S 0.110171795 2.41E-08 down 3412 M269T401 268.924717 268.9218413 268.9270353 401.4785 395.684 413.857 16 15 2392 702.9679642 1051.838333 1141.612 944.374029 2719.626 390.8964511 3826.826667 3706.384735 4658.719069 3854.961154 3817.849731 5244.096364 3815.233333 4528.9328 3425.1 3620.065167 5554.908059 3650.5575 4480.311139 6309.032889 3150.08 4052.166667 3601.58 10073.09109 4960.4683 2250.29 [M-2H+K]- 231.984 22 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M269T430 2.416579993 0.000961365 0.002164502 0.023395113 0.031479303 1 1 1 1.168017816 Vv:V_S 0.215220944 0.203161805 up 3415 M269T430 268.9947353 268.9913181 268.995697 430.248 423.792 433.981 15 15 11278 18432.62533 19050.13822 19059.93186 21535.88322 24082.16874 48552.6 8901.092623 5746.19755 8993.163732 7777.436737 5441.007121 11942.79467 10676.01644 9236.482308 13527.336 13200.04444 17910.67444 9297.154167 7210.2 10179.35663 4463.446364 3116.327362 4389.013849 5098.723333 4014.642475 5667.048058 106 9 134 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M273T39 5.10756974 0.000276411 0.002164502 0.012644205 0.031479303 1 1 1 2.433145704 Vv:V_S 0.737811933 5.77E-08 up 3523 M273T39 273.1498739 273.145234 273.1515428 39.2815 23.484 41.238 18 17 7258 4691.199057 3189.166154 3706.586684 3999.517143 1867.133285 4473.604 3685.84731 1534.024 989.52 1577.387692 1192.306667 2177.390909 7049.065067 2001 3212.881508 2050.398071 4278.617778 1741.505 3722.48 5258.933876 10642.585 15923.50577 4203.711273 6554.728684 17125.58166 6298.147059 74 0 0 FALSE FALSE 0 0 1 4 Podocarpic;Carbestrol;Geranyl-hydroxybenzoate;Procarbazine C09171;C14660;C18131;C07376 1 3-geranyl-4-hydroxybenzoate CPD-9318 0 - - - - - -
M274T443 2.010790609 0.001589994 0.004329004 0.029574642 0.042258816 0.972222222 0.833333333 1 1.280964829 Vv:V_S 0.293784809 0.267214502 up 3533 M274T443 274.0541871 274.0527303 274.055644 443.397 424.875 446.966 31 23 7551 18289.14471 13324.444 18708.27204 17892.85 15989.79384 11251.14791 16982.88636 23203.12522 15496.8668 14576.135 27516.51058 12155 18590.19771 22064.76125 7580.65413 5542.511356 9728.28 4979.197952 9561.773453 7944.217448 41469.37 28523.72745 32935.392 117441.4039 23361.79625 15897.57244 [M+Cl]- 239.093 61 3 44 TRUE FALSE 0 0 1 5 N-Hydroxy-2-acetamidofluorene;1-Hydroxy-2-acetamidofluorene;7-Hydroxy-2-acetamidofluorene;3-Hydroxy-2-acetamidofluorene;5-Hydroxy-2-acetamidofluorene C03954;C14481;C14633;C14656;C14678 0 - - 0 - - - - - -
M275T202 2.81581292 0.004160953 0.002164502 0.046836019 0.031479303 1 1 1 1.709595367 Vv:V_S 0.178338365 1.66E-08 up 3557 M275T202 275.0744544 275.0735955 275.0750812 201.685 181.437 212.765 28 26 37702 150448.5461 60302.40491 94529.02957 43240.4334 51195.22182 181728.8144 41248.62821 41677.77855 33581.84037 32730.94863 35576.34963 61062.19195 45192.97811 49417.82432 37338.05116 33829.45817 57859.51995 36415.028 9862.0605 53920.0395 42561.21178 26979.9537 40136.69177 26504.7545 70353.80667 96523.59365 [252][M]- [M+CH3COO]- 216.051 90 11 151 TRUE FALSE 0 0 1 0 - - 1 2-(cystein-S-yl)-2-(1H-indol-3-yl)-acetonitrile CPD-12636 0 - - - - - -
M275T73 2.835452558 0.002765397 0.002164502 0.038097023 0.031479303 1 1 1 1.70388022 Vv:V_S 0.228059258 0.171220378 up 3559 M275T73 275.0745743 275.0732145 275.0763395 72.549 69.6 89.07 17 15 3967 10276.54575 7107.794581 12184.15228 13387.75911 6512.031333 7186.62 3184.325261 5225.363751 3775.376526 6061.960045 5843.616787 5698.557323 5518.468826 3881.594316 4751.7428 1032.927567 3579.86628 3524.980148 2084.493992 5004.745 11876.2896 30594.77853 17734.88077 9035.278399 14259.85884 13090.14989 47 1 38 FALSE FALSE 0 0 1 2 Ranunculin;Nafcillin C08512;C07250 1 2-(cystein-S-yl)-2-(1H-indol-3-yl)-acetonitrile CPD-12636 0 - - - - - -
M276T213 2.237804584 0.003621039 0.008658009 0.043540593 0.061815982 0.944444444 0.75 1 1.28202544 Vv:V_S 0.261083686 4.51E-09 up 3574 M276T213 275.9944717 275.9935636 276.0040138 213.301 199.392 217.873 13 13 1206 9751.100857 7893.287552 4312.1715 6349.108545 4631.973423 9519.810393 1501.164571 1823.608125 2233.234907 2280.886393 2603.037872 4068.558214 3051.505667 2947.410261 3241.94942 2628.983465 2290.538053 4496.212875 2571.894 2597.628448 2658.4425 2915.097023 401.5802 3445.084883 3790.973941 3196.606556 [M+Cl+NH3]- 224 162 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M276T369_2 0.377648895 0.002289284 0.008658009 0.034432499 0.061815982 0.944444444 0.777777778 1 1.353309249 Vv:V_S 0.31981598 3.29E-08 down 3579 M276T369_2 276.0672445 276.0640845 276.0748957 369.1105 358.084 378.614 22 19 15613 33467.92865 18541.42296 47324.8155 25046.613 24188.94695 30111.99632 9405.971985 11545.40776 12997.34488 7152.06775 9017.041471 13635.55244 4049.186 11386.59355 24061.3665 53267.49378 24099.35685 23997.3955 17368.21958 37482.32787 14479.75311 15210.495 6924.921199 7249.342667 7894.978604 7435.804617 93 5 100 TRUE TRUE 0 0 1 2 Prednisolone;Daphnetoxin C12666;C09080 1 5-mercaptodeoxyuridine CPD0-1342 0 - - - - - -
M277T41_3 0.307146433 0.004223965 0.025974026 0.047477371 0.119093028 0.888888889 0.583333333 1 1.772471771 Vv:V_S 0.229852869 1.01E-08 down 3623 M277T41_3 277.2144722 277.2093618 277.215471 40.78 39.762 52.817 27 26 41726 8675.773333 49547.562 8966.536444 15796.20275 15888.015 14671.31653 7041.306462 9411.66204 9104.641462 9253.804286 10502.58555 13148.23756 10910.43489 16139.95825 50085.675 35151.67105 69374 80436.46171 66560.02693 41321.46141 74141.568 121610.6453 96487.70133 100576.5896 131022.3566 87665.146 [259][M]- [M-H-H20]- 296.233 25 2 122 TRUE FALSE 2 score{0.9996}adduct{(M-H)-}name{alpha-Linolenic acid}labid{L0146};score{0.9989}adduct{(M-H)-}name{all cis-(6,9,12)-Linolenic acid}labid{L0366} 2 score{0.9667}adduct{(M-H)-}name{alpha-Linolenic acid}labid{L0146};score{0.966}adduct{(M-H)-}name{all cis-(6,9,12)-Linolenic acid}labid{L0366} 1 0 - - 0 - - 2 alpha-Linolenic acid;all cis-(6,9,12)-Linolenic acid HMDB01388;- Lipids and lipid-like molecules;- C06427;- 463-40-1;- 5280934;-
M278T41 0.27547882 0.002522846 0.015151515 0.03647434 0.087016147 0.916666667 0.722222222 1 1.828018015 Vv:V_S 0.219680253 1.03E-08 down 3640 M278T41 278.2179735 278.2144913 278.2251406 40.6455 34.035 43.177 26 25 8202 1776.768 10198.01063 1746.581375 4103.222889 3697.414105 3617.951765 4091.242981 2305.485 2577.572667 3081.014471 3139.592727 2704.17225 2455.3025 3071.429286 9893.132857 8050.74 15762.66667 19527.89132 14768.70208 9555.200706 13964.608 26101.676 19824.07467 20644.36905 26651.93427 15996.65127 [259][M+1]- 25 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M279T212 0.352264482 0.000481316 0.002164502 0.015978888 0.031479303 1 1 1 1.735805666 Vv:V_S 0.278042029 0.017206956 down 3666 M279T212 279.2299553 279.2285949 279.2315317 211.641 206.651 218.462 13 13 3362 11423.82924 8828.023844 5974.00475 6311.468581 3858.193412 6705.919624 6709.164897 6640.830293 7633.483562 7331.830607 7631.856923 9302.760747 11943.98756 14622.27442 17102.50458 21229.12953 24746.95652 30572.88132 18475.49543 38272.47821 8529.580571 6604.03125 12042.96206 11757.91434 11713.06123 17492.70772 [M-H]- 280.238 [2M-H]- 280.238 86 2 9 FALSE FALSE 1 score{0.9987}adduct{(M-H)-}name{Linoleic acid}labid{L0126} 1 score{0.9615}adduct{(M-H)-}name{Linoleic acid}labid{L0126} 1 10 Linoleate;9-cis,11-trans-Octadecadienoate;Chaulmoogric;Malvalic;Stearolic;Linoleate;9-cis,11-trans-Octadecadienoate;Chaulmoogric;Malvalic;Stearolic C01595;C04056;C08282;C08321;C08459;C01595;C04056;C08282;C08321;C08459 4 linoleate;(9Z,12E)-octadecadienoate;linoleate;(9Z,12E)-octadecadienoate LINOLEIC_ACID;CPD-8203;LINOLEIC_ACID;CPD-8203 1 Linoleic acid HMDB00673 Lipids and lipid-like molecules C01595 60-33-3 5280450
M279T292 2.074634834 0.0003162 0.002164502 0.013531062 0.031479303 1 1 1 1.187500027 Vv:V_S 0.321094223 8.74E-08 up 3656 M279T292 279.0749103 279.0681847 279.0768641 292.299 281.81 297.8 18 17 19138 19469.6469 17770.60267 12358.60068 17892.28413 15925.833 16801.56792 10902.38985 9239.103864 8972.385882 11897.41795 11629.8845 18953.45052 16390.56674 5408.730833 9848.107895 15318.76157 15446.05226 8908.167846 12042.93572 12603.92992 60192.65867 78266.67287 17115.7328 76351.54045 9802.309224 13973.50761 [254][M+2]- 18 7 708 TRUE TRUE 0 0 1 4 Methyl;1-(4-Hydroxyphenylazo)-naphthalene-2,6-diol;1-(3,4-Dihydroxyphenylazo)-2-naphthol;Ticlopidine C16996;C20282;C20283;C07140 0 - - 0 - - - - - -
M279T332 0.240971494 0.00029925 0.004329004 0.013080552 0.042258816 0.972222222 0.833333333 1 1.969863111 Vv:V_S 0.152522699 6.65E-09 down 3660 M279T332 279.1059532 279.1048632 279.1070799 331.903 300.113 349.907 49 26 634358 388388.8895 425106.7926 206182.0637 209678.3967 294816.0934 676306.2379 514043.2821 691956.9429 726289.111 603396.0635 632028.2342 617966.1194 513541.8679 679312.5666 1491510.381 1095327.034 2121312.095 1214961.723 352773.6109 1328770.176 270327.109 364669.9844 148004.6209 79039.56748 162386.4197 231820.6989 [M-H]- 280.114 [2M-H]- 280.114 6 4 157 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M279T41 0.280814808 0.00300086 0.008658009 0.039646357 0.061815982 0.944444444 0.75 1 1.658576084 Vv:V_S 0.225448202 0.172325095 down 3668 M279T41 279.2302234 279.2293735 279.2317356 41.102 38.954 52.236 27 26 55918 18633.69344 41804.61421 16959.01571 21862.83852 18050.89506 24897.71923 10931.04581 19146.30574 14546.75916 15509.56834 16780.26727 16936.296 12159.69048 11656.78618 60987.84 46215.74628 85633.18263 167038.2317 77081.58465 39179.08626 37786.37895 36124.16889 96140.58157 41578.19968 48322.63374 41013.61743 [259][M+2]- 25 7 82 TRUE FALSE 1 score{0.9987}adduct{(M-H)-}name{Linoleic acid}labid{L0126} 1 score{0.9985}adduct{(M-H)-}name{Linoleic acid}labid{L0126} 1 5 Linoleate;9-cis,11-trans-Octadecadienoate;Chaulmoogric;Malvalic;Stearolic C01595;C04056;C08282;C08321;C08459 2 linoleate;(9Z,12E)-octadecadienoate LINOLEIC_ACID;CPD-8203 1 Linoleic acid HMDB00673 Lipids and lipid-like molecules C01595 60-33-3 5280450
M280T334 0.347964138 0.001942316 0.008658009 0.032446169 0.061815982 0.944444444 0.75 1 1.519805013 Vv:V_S 0.177020165 0.160635906 down 3683 M280T334 280.1092496 280.1082309 280.1111026 333.852 318.86 340.981 29 25 75045 49273.45674 61597.65476 40814.22086 27437.045 42508.53208 93470.91412 61363.75887 96116.6523 90139.21395 85703.6625 85066.56107 82028.08141 65502.31625 83941.61455 178613.3365 139595.94 266684.6531 161509.7475 43931.0426 164475.0928 36529.7322 49261.713 23141.49367 12494.76952 21370.7287 28400.71764 [262][M]- [M+CH3COO]- 221.092 16 1 51 FALSE TRUE 0 0 1 3 Perlolyrine;1-Phenylazo-2,6-dihydroxynaphthalene;1-(4-Hydroxyphenylazo)-2-naphthol C09231;C20280;C20281 0 - - 0 - - - - - -
M280T41 0.227806959 0.003866006 0.015151515 0.044873631 0.087016147 0.916666667 0.666666667 1 2.118824143 Vv:V_S 0.473389088 7.61E-09 down 3687 M280T41 280.2330585 280.2307012 280.2367856 40.571 33.443 42.453 23 22 10889 3057.585041 10217.50067 3307.163611 4368.906773 4403.240111 3218.376923 5624.955242 4349.245542 3177.203636 2463.882667 2873.712917 8163.9973 2481.66 2790.851467 15198.78316 10407.875 19112.301 35647.32474 17498.33055 12583.72997 4518.258333 5721.325556 20925.83684 6594.210409 11365.389 10152.72757 [259][M+3]- 25 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M281T105 16.19668495 1.90E-05 0.002164502 0.004271423 0.031479303 1 1 1 3.438411116 Vv:V_S 0.176540054 3.07E-08 up 3704 M281T105 281.1214614 281.1193776 281.1220198 104.592 101.745 112.962 16 16 15220 108737.0931 67052.78315 91968.4119 104994.2073 83757.47515 79394.17565 30557.25107 34429.23837 29273.69591 33641.36448 31234.39823 21694.94045 39211.12398 39408.33516 5829.58635 5562.200308 7735.263 3503.423351 3398.0693 15078.34442 20838.94622 32595.65525 16855.02429 12886.3916 16226.81986 16101.6733 [M+CH3COO]- 222.108 58 9 46 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M281T277 2.369206537 0.004418439 0.004329004 0.048752619 0.042258816 0.972222222 0.859722222 1 1.300055806 Vv:V_S 0.396780449 5.56E-08 up 3700 M281T277 281.085103 281.0841256 281.0860803 277.3625 265.041 292.37 24 20 4317 84881.14106 20962.7461 35002.99605 24462.93894 22939.33333 27945.30074 36306.29726 18723.0882 39324.77683 62185.116 37632.1944 28018.24805 69429.528 34566.57675 30153.44132 40855.59884 37391.14009 46247.8306 23962.54338 53390.92831 38072.7435 36741.1369 15094.48414 17813.30423 20839.46071 22401.70011 40 1 122 TRUE TRUE 0 0 1 4 Xylobiose;beta-L-Arabinofuranosyl-(1->2)-beta-L-arabinofuranose;alpha-1,5-L-Arabinobiose;Caryoptin C01630;C20568;C20570;C09070 2 (1,4)-β-xylobiose;β-L-arabinofuranosyl-(1→2)-β-L-arabinofuranose CPD-13037;CPD-15094 0 - - - - - -
M281T335 0.276603369 1.50E-05 0.002164502 0.003800448 0.031479303 1 1 1 1.80610148 Vv:V_S 0.146764967 3.77E-08 down 3703 M281T335 281.1105986 281.1085174 281.1190208 334.748 323.399 340.311 26 25 13670 14091.03606 10853.37529 13030.912 7776.8075 11730.05894 17027.92667 14731.34207 18458.4908 21419.439 17592.06923 19155.778 18335.58131 14881.67123 19025.26393 41615.44727 28434.86 48942.06533 32682.494 13022.131 36774.04256 8143.266273 8002.90575 6491.004995 1854.682125 5630.69075 8025.658615 [262][M+1]- 16 7 69 TRUE TRUE 2 score{0.8436}adduct{M-}name{3'-O-methyladenosine}labid{L0251};score{0.8403}adduct{M-}name{2'-O-methyladenosine}labid{L0234} 0 1 2 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile;Streptozocin C15084;C07313 0 - - 2 3'-O-methyladenosine;2'-O-methyladenosine HMDB06023;HMDB04326 Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues -;C04779 10300-22-8;2140-79-6 82530;317398
M281T424 2.554176031 9.74E-05 0.002164502 0.008063841 0.031479303 1 1 1 1.183235871 Vv:V_S 0.420974511 0.297397607 up 3689 M281T424 280.9580628 280.9566745 280.9592482 423.917 415.54 428.698 14 14 11462 4211.782501 3709.43322 5628.41217 4027.071679 3071.345951 3592.022377 13556.11405 11570.93053 28803.645 16624.215 17716.24718 34670.34277 27900.53388 42475.16139 2784.801127 2043.969295 2238.909045 2259.890097 1321.561776 2548.497971 10784.99067 12979.06458 13792.27486 36017.23412 8314.758214 42901.32 [M-H]- 281.965 [2M-H]- 281.965 102 1 72 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M282T288 0.363743846 0.004100794 0.008658009 0.046524692 0.061815982 0.944444444 0.777777778 1 1.636565301 Vv:V_S 0.087632526 0.013838192 down 3727 M282T288 282.0815284 282.0809145 282.0823436 287.8165 278.462 291.325 26 26 219569 165820.698 174240.3399 85817.59222 299614.9468 62901.16546 120484.4541 611689.4065 551402.2998 569713.9606 592568.9384 586179.8581 574088.2067 524195.7441 603779.5167 301231.0368 241939.6947 721723.7385 234697.6652 349741.6104 439751.8909 1601627.225 1750986.277 364346.6348 923213.7895 468635.7867 801024.8267 [M+Cl+NH3]- 230.086 15 24 405 TRUE FALSE 1 score{0.9657}adduct{(M-H)-}name{Guanosine}labid{S0071} 1 score{0.9657}adduct{(M-H)-}name{Guanosine}labid{S0071} 1 0 - - 0 - - 1 Guanosine HMDB00133 Nucleosides, nucleotides, and analogues C00387 118-00-3 6802
M283T423 2.801514899 4.66E-06 0.002164502 0.002730403 0.031479303 1 1 1 1.981919407 Vv:V_S 0.130381702 0.038236836 up 3749 M283T423 283.0644844 283.0584426 283.0666036 422.7255 414.803 443.519 28 26 19249 80834.25218 62042.95636 86008.181 52124.60835 60373.46905 57364.37053 40004.54139 36124.77072 41146.84391 39481.60939 41943.02064 41179.07063 39393.08815 28524.23086 23715.70711 19312.23882 28336.51124 24008.32867 15644.69623 28449.38467 40968.22596 29788.35379 19123.056 43317.30169 34850.91081 31863.16872 [267][M]- [M-H]- 284.073 [2M-H]- 284.073 102 7 129 TRUE FALSE 0 0 1 1 Diazepam C06948 0 - - 0 - - - - - -
M284T162 0.229496054 0.002596104 0.002164502 0.036671711 0.031479303 1 1 1 1.854013604 Vv:V_S 0.160015494 0.150838782 down 3770 M284T162 283.9986485 283.9968268 284.00705 162.258 149.686 179.072 23 22 7881 4254.754515 1795.108174 4308.982214 3366.601789 6272.492211 3531.650206 16476.49281 12898.141 14182.59531 9060.852947 14003.85881 15281.39267 14727.3126 12780.75541 17273.113 36630.25609 8172.880435 9317.462632 18966.61555 9289.566475 1102.233 2740.416081 15232.18021 13014.63997 13170.08286 9036.750073 92 4 214 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M287T304 0.180246038 0.000887839 0.002164502 0.022461467 0.031479303 1 1 1 2.371573858 Vv:V_S 0.285093512 0.067704831 down 3847 M287T304 287.1471698 287.1456022 287.1483912 304.139 272.165 321.662 41 24 32263 34932.4184 76374.39962 8840.243333 30788.37474 36365.45092 28331.247 132956.3997 71247.162 73458.35505 65513.46285 73540.8585 103213.3255 131088.2417 130958.3809 203148.923 233105.2355 321595.4961 245999.0666 278280.6724 427821.047 50309.38 17638.4 181815.2992 18938.95371 111298.2656 29207.56075 64 8 56 TRUE FALSE 0 0 1 2 Usambarensine;Buclizine C09249;C07777 1 hypoglycin B CPD-9700 0 - - - - - -
M288T297 2.437310908 0.003742314 0.008658009 0.044012747 0.061815982 0.944444444 0.777777778 1 1.570555409 Vv:V_S 0.713136607 0.148209304 up 3862 M288T297 288.0740452 288.0721385 288.0817663 297.064 274.086 303.24 31 22 9528 41232.58605 12553.93455 15047.67353 37655.475 40765.32576 55175.93514 18190.45078 9104.7896 14143.79327 13589.57572 14747.59273 37266.76865 62254.69932 14563.95545 23208.25205 41409.38971 26820.02582 25297.91968 44734.5394 16614.26107 50275.55549 15302.5818 22145.01915 20234.02313 13507.92074 9353.5395 68 8 118 TRUE FALSE 0 0 1 2 N-Succinyl-2-L-amino-6-oxoheptanedioate;N-Succinyl-2-amino-6-oxopimelate C04462;C05537 1 N-succinyl-2-amino-6-ketopimelate N-SUCCINYL-2-AMINO-6-KETOPIMELATE 0 - - - - - -
M289T144 8.661340534 0.002901866 0.002164502 0.038962257 0.031479303 1 1 1 1.927958659 Vv:V_S 0.272692319 0.251602469 up 3884 M289T144 289.0703311 289.0684461 289.0753972 143.949 139.687 160.555 15 14 103647 293396.3867 17443.09329 39111.18039 24167.49377 42081.32427 27378.00691 68905.98158 125162.435 57567.2086 122433.7621 128654.3874 141668.3595 155301.5225 132285.711 10534.44226 2658.372 10795.89817 13070.19672 4402.291196 14477.68995 106049.6073 1693327.938 67603.89273 736678.2222 9903.710632 77477.90013 [M-H]- 290.075 [2M-H]- 290.075 67 12 628 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M289T188 8.956234555 0.000126082 0.002164502 0.009135056 0.031479303 1 1 1 2.649361273 Vv:V_S 0.491055435 0.106243727 up 3886 M289T188 289.0849915 289.0833538 289.0865644 188.117 176.409 201.576 21 18 16404 37031.82338 28461.03661 11098.93972 18596.95639 6781.681739 27709.90425 10051.82667 7474.414857 10779.58571 10654.926 8508.924 23676.94125 30523.65167 17677.78462 5100.31093 5062.104183 2960.228571 5177.930951 2599.442139 9867.228485 34932.28 118337.3585 108120.8985 58831.29065 51873.88253 48807.47067 [273][M+2]- 53 4 49 TRUE FALSE 0 0 1 4 N2-Malonyl-D-tryptophan;Aurin;Tolcapone;Flindersiamine C03414;C14213;C07949;C10678 1 indole-3-acetyl-L-aspartate INDOLE-3-ACETYL-ASP 0 - - - - - -
M289T229 0.293579491 0.000432265 0.002164502 0.015115839 0.031479303 1 1 1 1.833172252 Vv:V_S 0.207297149 0.193713835 down 3892 M289T229 289.1626248 289.1615871 289.163217 228.858 224.578 235.954 17 17 18454 10556.35072 3314.900982 9886.764125 12462.08753 6841.175152 13265.03975 30106.68842 25339.78263 49182.03815 32702.79477 31321.0758 42928.92305 46737.5877 45635.9885 51391.37778 17591.40855 51146.80053 33201.90789 18024.88935 51066.62647 92399.34263 77506.01763 6453.558294 51973.40955 14248.76402 54216.19464 [M-H]- 290.171 [2M-H]- 290.171 14 7 183 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M289T250 0.12906923 4.30E-05 0.002164502 0.006217088 0.031479303 1 1 1 2.645554985 Vv:V_S 0.240337663 0.144454459 down 3891 M289T250 289.1628399 289.1620757 289.1633103 250.349 242.489 264.916 21 18 16970 8001.134649 3908.266869 9179.326483 9543.517582 9296.707966 27626.70932 68418.46645 46636.81845 86252.57483 71645.50127 67786.28684 71104.4334 77487.2 115056.9216 72667.68538 74610.8952 79371.76881 121258.794 100520.8625 49835.01562 276056.4256 168820.9626 21161.04208 13685.66941 60586.45717 292094.0841 [M-H]- 290.17 [2M-H]- 290.17 48 11 108 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M289T403 0.410336037 0.00195425 0.004329004 0.032576361 0.042258816 0.972222222 0.833333333 1 1.425686581 Vv:V_S 0.438576667 0.179706921 down 3875 M289T403 289.0028899 289.0016173 289.0034811 403.083 398.972 411.587 16 16 42512 123313.2938 131437.5927 92836.66 157959.6858 249481.3497 185120.1436 165378.5708 164287.429 105093.12 260568.0431 234919.7617 174923.5821 178380.6958 418857.2887 251815.6773 286928.1321 250281.919 272015.9968 266936.0882 145896.4947 95667.26 87106.85037 106001.8362 151610.4708 113169.071 143489.8579 [275][M]- [M-H]- 290.014 [2M-H]- 290.014 22 16 144 TRUE FALSE 0 0 1 2 Furocaespitane;Pyridinitril C17113;C18931 0 - - 0 - - - - - -
M290T313_2 0.315407624 0.000146931 0.002164502 0.009633781 0.031479303 1 1 1 1.459904312 Vv:V_S 0.165849997 0.160069651 down 3917 M290T313_2 290.1402616 290.139654 290.142634 312.763 310.364 325.419 21 21 43238 35479.36875 18656.37529 50915.80188 23940.19268 25037.02833 18744.57421 54024.97622 35205.13333 49950.28947 36925.20444 46500.78789 58936.79628 41290.61459 45668.971 98590.6065 69797.24885 80051.50947 113842.9584 47957.96968 158830.5225 2078.7 11436.25045 10924.88369 18811.84168 12690.25373 8798.230103 [286][M]- [M+CH3COO]- 231.135 24 10 77 TRUE FALSE 0 0 1 5 Convolvine;Phyllalbine;4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene;Chlorpheniramine;Dexchlorpheniramine C10856;C10863;C10256;C06905;C06946 1 hemigossypol-6-methyl ether CPD-9529 0 - - - - - -
M290T436 0.384841883 0.002504897 0.008658009 0.03647434 0.061815982 0.944444444 0.777777778 1 1.28622743 Vv:V_S 0.182844748 0.089582856 down 3914 M290T436 290.0966165 290.0945616 290.1046956 436.431 414.197 441.446 28 26 19766 15487.84748 40603.8 26165.97529 43046.82793 27661.02279 18322.02656 28787.57122 36579.8576 31945.6575 43057.07554 37630.925 30865.55725 30558.6275 30529.23775 51250.48492 68530.25083 84788.39286 27607.4524 70374.67778 60935.7485 4169.5325 8979.588462 13952.90028 4969.223333 17509.42208 12167.99409 [285][M]- 115 4 94 TRUE FALSE 0 0 1 0 - - 2 γ-L-glutamyl-(S)-allyl-L-cysteine;γ-L-glutamyl-(S)-trans-1-propenyl-L-cysteine CPD-17443;CPD-9317 0 - - - - - -
M291T142 0.144899719 0.003674134 0.002164502 0.043854564 0.031479303 1 1 1 2.49240182 Vv:V_S 0.22780279 1.43E-08 down 3928 M291T142 290.9828031 290.9819167 290.9837326 142.204 130.596 157.304 16 16 5126 8030.153689 8776.033787 10062.89174 7413.573529 5563.238176 4625.091346 14314.9873 14623.91658 11953.49082 12207.8737 16646.3225 16887.39332 8166.175 17512.67943 33216.40428 51678.59591 8692.258517 9231.730682 16310.79716 12636.94549 11306.53154 13515.61342 11456.36117 7579.974816 8890.527795 12141.67755 [283][M+1]- 67 0 0 FALSE FALSE 0 0 1 1 S-(4-Bromophenyl)-L-cysteine C03900 0 - - 0 - - - - - -
M292T379 2.811290373 0.001791512 0.004329004 0.030906829 0.042258816 0.972222222 0.833333333 1 1.719079572 Vv:V_S 0.093191596 0.042593137 up 3970 M292T379 292.0901165 292.0882285 292.1019182 379.439 364.11 392.274 23 19 4784 15690.41792 7994.688 6173.616667 10634.01 22159.86514 18957.1167 20887.29684 16543.86391 18483.9205 16036.26905 16075.84235 18857.64632 20407.54 20001.66111 4023.410541 5923.424689 6392.03313 3747.773333 6256.873636 5913.101552 16420.7045 12215.01083 11460.83309 5252.166308 14646.20792 12848.0032 [284][M+2]- 3 0 0 FALSE FALSE 0 0 1 1 Flutamide C07653 0 - - 0 - - - - - -
M293T510 4.666740477 6.21E-05 0.002164502 0.006671108 0.031479303 1 1 1 1.84508283 Vv:V_S 0.456655216 0.096686091 up 4000 M293T510 293.0608337 293.0507733 293.0617208 509.6505 497.679 520.157 20 16 5468 43483.68294 36663.07628 34537.34574 41697.776 19957.39067 46732.70486 7090.845923 9786.147148 10426.69512 10945.67694 4651.470588 11817.07625 12701.81897 889.2 35720.04859 48711.23724 20429.98504 30551.41972 12415.52235 36143.40217 6098.2383 4401.377494 1793.387908 3761.93573 2392.550659 1661.392159 [M-2H+Na]- 272.081 105 0 0 FALSE FALSE 0 0 1 5 1,2-Bis(4-nitrophenyl)ethane;(1R,10aS)-1,4,10,10a-Tetrahydrophenazine-1,6-dicarboxylate;Thienamycin;5-Chrysenecarboxylate;4-Chrysenecarboxylate C14589;C21409;C06664;C18282;C18283 0 - - 0 - - - - - -
M294T198 5.320064582 0.00020096 0.002164502 0.011286372 0.031479303 1 1 1 2.511034315 Vv:V_S 0.606341358 1.29E-08 up 4031 M294T198 294.1162793 294.114843 294.118056 197.604 187.202 203.454 15 14 1406 10275.75894 4251.261276 4241.869273 3658.278975 1799.129778 9298.741091 1268.402947 1814.384 2697.565714 2814.10325 2598.569222 6651.936182 8244.888481 3116.7215 1961.129333 3841.800522 2657.867786 2136.8069 1158.233398 2522.755835 9841.525 10044.33249 6146.159938 6299.338316 5533.506476 7868.415696 139 0 0 FALSE FALSE 0 0 1 6 Mecambrine;(+)-Mecambroline;Pukateine;Xylopine;Japonine;Sativanine C09588;C09589;C09613;C09670;C10699;C10013 0 - - 0 - - - - - -
M294T331 0.406259987 0.001822015 0.002164502 0.031045859 0.031479303 1 1 1 1.588632553 Vv:V_S 0.14247449 1.41E-08 down 4032 M294T331 294.1243965 294.1137331 294.1254141 331.3935 306.407 336.881 32 26 42589 144965.5815 112828.6759 106025.6848 89620.69277 49990.10665 135652.8561 126010.3931 130587.435 135725.2837 122510.1308 145024.6889 135593.3673 96009.91596 130805.1998 137417.6206 140376.1719 157100.2519 186541.657 154692.6742 170647.749 164583.0761 152422.7343 82383.18355 20466.42835 150007.863 156788.246 [293][M+1]- 6 0 0 FALSE FALSE 0 0 1 1 GYKI C15094 0 - - 0 - - - - - -
M295T333 12.90671918 0.000860472 0.004329004 0.022124813 0.042258816 0.972222222 0.833333333 1 2.759575382 Vv:V_S 0.404346977 0.14820412 up 4052 M295T333 295.0308627 295.0202437 295.0338885 333.235 309.193 338.251 23 23 500923 533985.98 73071.02645 180719.7148 1071407.195 472050.3729 123436.78 70676.21807 34733.78664 37694.50636 47289.27 34161.95367 86940.12885 89375.10762 32331.17942 12181.60222 58259.37091 15077.21748 36471.72571 151790 19655.9055 14498.70505 9962.5948 6061.369385 5033.371544 6685.660588 5288.109671 [298][M]- [M-H]- 296.035 [2M-H]- 296.035 45 7 490 TRUE FALSE 0 0 1 1 Arylmercury C01783 0 - - 0 - - - - - -
M296T41 0.242916993 0.000148197 0.002164502 0.009636448 0.031479303 1 1 1 1.587684874 Vv:V_S 0.624952855 0.186056096 down 4083 M296T41 296.2279251 296.2203161 296.2306457 40.961 31.378 58.459 16 13 6151 550.9796299 2427.88 1427.109494 1348.44 1264.99725 828.2177778 1266.003275 541.382444 881.7244041 562.0846863 417.6397365 277.7444031 436.5110397 1632.383157 9881.96929 3144.537972 5282.307692 7684.709231 3114.550833 3464.9076 4696.976 3748.978062 3645.985714 2234.808974 4176.379917 404.0746667 [301][M+1]- 25 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M300T244 0.284319998 0.002661188 0.008658009 0.037256634 0.061815982 0.944444444 0.763194444 1 1.810449342 Vv:V_S 0.277144698 0.134169843 down 4163 M300T244 300.1899974 300.1889031 300.1907595 243.539 229.853 253.169 29 24 15702 13282.34467 17099.52163 7845.581355 31775.62714 15725.37528 32841.128 72980.01886 48699.25877 58953.20309 53168.44839 57965.50882 50871.77393 33736.81765 36810.72706 76880.02423 100401.898 84310.04961 23348.23764 44434.8894 34871.85579 74754.75079 111320.8841 84394.34033 54870.06907 250929.44 141093.9723 [310][M]- 112 16 79 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M300T270 5.224262028 0.002518109 0.002164502 0.03647434 0.031479303 1 1 1 2.189312084 Vv:V_S 0.129087745 0.117245148 up 4161 M300T270 300.1320427 300.130278 300.1331917 270.066 258.515 287.039 33 26 13288 95459.25348 15224.3465 11002.98967 38047.59314 20439.5048 24869.95875 26562.55758 30351.4848 37151.00916 36703.22618 27784.01875 40710.84717 34513.45778 31820.81791 5986.41 7738.892182 6465.178044 9651.406708 4250.727 4951.490526 26848.16885 33801.584 27285.1875 11570.99333 26728.8635 17699.808 30 2 203 TRUE FALSE 0 0 1 1 Coformycin C01677 0 - - 0 - - - - - -
M300T362 0.136858646 4.77E-05 0.002164502 0.006217088 0.031479303 1 1 1 2.052793819 Vv:V_S 0.23366509 1.04E-07 down 4152 M300T362 300.0463506 300.0451337 300.0481876 362.153 357.286 366.268 20 20 54717 7548.267532 4216.078627 5434.286296 4477.555542 6223.132388 12892.47096 142762.5412 234930.0682 247832.88 203450.9852 221525.6435 174870.2962 150474.06 183758.1479 45826.54114 38025.28168 65086.08226 11874.081 13765.5 38854.82842 81960.525 81357.51765 4015.071429 2063.023256 19034.8414 33183.35719 [309][M]- 62 16 119 TRUE FALSE 0 0 1 8 Nocodazole;N-Acetyl-D-glucosamine;N-Acetyl-D-glucosamine;N-Acetyl-D-mannosamine;N-Acetyl-alpha-D-glucosamine;N-Acetyl-D-galactosamine;N-Acetyl-alpha-D-hexosamine;N-Acetyl-alpha-D-galactosamine C13719;C00357;C04256;C04257;C04501;C06376;C18055;C18060 2 N-acetyl-α-D-galactosamine 1-phosphate;N-acetyl-α-D-glucosamine 1-phosphate CPD-7246;N-ACETYL-D-GLUCOSAMINE-1-P 0 - - - - - -
M301T37 0.021386332 0.000487854 0.002164502 0.016061715 0.031479303 1 1 1 3.062023803 Vv:V_S 0.67233946 8.55E-08 down 4182 M301T37 301.0690781 301.0655891 301.0766166 36.533 32.837 44.11 15 14 23691 2809.840909 2916.682663 13288.98954 3887.498207 3734.779603 1710.231818 13297.02729 15037.30912 4940.3172 2790.975 14608.35074 17116.86569 854.55 6334.735978 6084.520444 3757.182565 1497.230471 1286.396 2923.468139 3397.758571 63074.62881 12568.26788 18138.01606 28477.40569 8821.316571 8413.689 74 1 106 TRUE FALSE 0 0 1 7 Hesperetin;Homoeriodictyol;Haematoxylin;Nanafrocin;Ferreirin;Dihydrokalafungin;Homoeriodictyol C01709;C09756;C09931;C10377;C10419;C12436;C16405 5 carthamidin-7-methyl ether;(2S)-hesperetin;2,5,7-trihydroxy-4'-methoxyisoflavanone;homoeriodictyol;cis-(-)-7,2'-dihydroxy-4',5'-methylenedioxyisoflavanol CPD-15634;CPD-7072;CPD-5421;CPD-7071;CPD-14741 0 - - - - - -
M301T435 0.433810498 0.002657588 0.008658009 0.037256634 0.061815982 0.944444444 0.777777778 1 1.320956208 Vv:V_S 0.412575572 0.062761188 down 4175 M301T435 301.0391113 301.0319463 301.0421443 435.434 418.402 437.065 14 14 11619 12347.99095 6979.35 13632.52406 7195.575206 7328.379231 7285.311667 17562.80424 5035.1025 6382.903846 8587.658372 15060.64798 14649.26537 9250.132058 11210.04952 12446.47714 8680.561117 14739.35769 3873.764737 6695.453308 13591.997 4218.06 30826.61809 25236.20605 37775.70946 34354.43679 10276.11852 [307][M+1]- 115 4 48 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M302T329 0.187024384 0.000423499 0.002164502 0.015048537 0.031479303 1 1 1 2.66876489 Vv:V_S 0.354856091 2.81E-08 down 4215 M302T329 302.0626424 302.0550844 302.0698772 329.288 305.638 341.681 15 14 3759 3450.16 1782.92 3540.448 13472.9691 2706.287182 2975.208765 4582.990714 12812.57481 12605.00106 11349.69788 11921.61981 10895.41168 4806.028154 12231.04114 12633.19538 14781.59479 14933.44793 8279.622906 9088.15378 16519.50235 4893.3144 5519.946 9733.908474 1810.51 9924.41452 7188.980563 [M-H]- 303.069 [2M-H]- 303.069 6 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M305T319 2.325687376 0.001569354 0.002164502 0.029358861 0.031479303 1 1 1 1.148167209 Vv:V_S 0.176906361 0.148506954 up 4276 M305T319 305.0150865 305.0136082 305.0168405 318.594 314.463 325.132 20 20 13328 27801.12032 27198.77633 35167.464 53253.5986 19068.98571 25437.8698 22937.16163 14389.50417 19909.85967 15845.088 18846.33468 20163.9465 15061.47176 17299.09421 11548.99693 16656.99856 9157.56 16037.83445 7614.298111 19287.1744 4606.324667 3351.422852 5111.603567 3175.35986 4460.20861 4472.077833 12 0 0 FALSE FALSE 0 0 1 2 2',3'-Cyclic;Sporidesmin C02355;C16768 1 uridine 2'3'-cyclic monophosphate CPD-3725 0 - - - - - -
M305T501 0.287081025 5.86E-05 0.002164502 0.006671108 0.031479303 1 1 1 1.401921429 Vv:V_S 0.572723835 0.25967221 down 4274 M305T501 304.9578785 304.9574396 304.9590268 500.564 486.271 522.597 20 14 39684 2948.021832 3985.148144 5167.425176 2788.519615 3229.308397 1283.403936 43029.41917 92523.42233 46933.74459 97244.39103 67476.18784 16194.8715 19270.53333 61253.5487 5900.072825 5146.776282 2927.675287 4489.601102 2950.736679 5544.677323 128451.9877 59612.168 92611.94875 221821.9126 249706.254 156365.1462 32 11 287 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M307T273 0.106495008 0.004054548 0.004329004 0.046383089 0.042258816 0.972222222 0.888888889 1 2.440042457 Vv:V_S 0.126007952 0.037452455 down 4337 M307T273 307.0793386 307.0787837 307.0810335 273.0485 256.106 281.284 16 13 38992 10811.15805 8230.70358 9745.21523 8706.073473 9289.318864 9795.861261 63280.79589 70221.3596 68899.35883 76367.39053 73584.68516 75230.49478 88985.83216 100251.0992 169800.9318 77110.2855 119659.9508 94950.34453 7808.626314 130374.9294 16641.90414 22487.5409 17983.91986 11616.64792 31702.48279 12021.72908 7 5 234 TRUE TRUE 0 0 1 2 Clobenpropit;Allamandin C17934;C09766 0 - - 0 - - - - - -
M309T379 3.67138883 0.004301005 0.015151515 0.048205568 0.087016147 0.916666667 0.666666667 1 1.992134535 Vv:V_S 0.056964412 0.055592591 up 4384 M309T379 309.1160821 309.1110978 309.1173685 378.672 367.478 391.018 31 26 36251 145468.6524 55287.44479 129603.6467 42429.03636 38113.265 40888.3104 92423.57355 92703.51474 97937.30523 79883.75325 93959.34103 107425.4327 106694.368 102187.3933 16671.30821 8425.159941 66741.6731 13481.93829 6736.33005 25566.62624 129194.4788 87636.26588 166953.194 106702.545 145375.1978 145571.1082 [329][M]- [M-H]- 310.12 [2M-H]- 310.12 3 13 63 TRUE FALSE 0 0 1 3 7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one;Porphyrin;Nemertelline C15051;C05113;C17016 0 - - 0 - - - - - -
M311T183 14.04904312 0.000373195 0.002164502 0.014103552 0.031479303 1 1 1 2.885398999 Vv:V_S 0.157743704 5.68E-09 up 4435 M311T183 311.1319487 311.1311587 311.1400987 183.038 177.909 188.882 14 14 42412 75791.83869 21198.80264 51182.50064 13957.33723 8308.761299 77388.07768 22647.14388 19789.78053 22751.85833 22949.07095 21477.953 23095.8455 33582.6515 31549.89091 4131.649622 5182.312937 6419.119541 4115.13704 1926.483243 1731.716438 57688.95412 66525.58459 240803.5143 59634.05181 49252.90889 148929.097 [336][M]- 70 8 123 TRUE TRUE 0 0 1 5 Montanin;4'-Prenyloxyresveratrol;Butylbenzyl;m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic;Olanzapine C09136;C10283;C14211;C14935;C07322 1 S-7-methylthioheptylhydroximoyl-L-cysteine CPDQT-408 0 - - - - - -
M311T200 9.837484143 0.00072285 0.002164502 0.020239789 0.031479303 1 1 1 2.781113628 Vv:V_S 0.208539999 0.063057499 up 4433 M311T200 311.1316358 311.1304396 311.132797 200.2765 190.307 206.113 28 25 54441 480897.1518 206894.127 103408.365 58010.66716 64997.91187 328993.9356 84963.03067 91680.80367 93342.14558 99320.34474 82437.44786 145829.2294 156475.1154 136419.1776 8688.171429 26309.22512 28612.85027 54690.56425 6235.090024 38209.1864 63088.26313 70250.38388 365092.0235 43548.43043 209496.011 234121.84 [335][M]- [M+CH3COO]- 252.118 113 19 120 TRUE FALSE 0 0 1 5 Montanin;4'-Prenyloxyresveratrol;Butylbenzyl;m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic;Olanzapine C09136;C10283;C14211;C14935;C07322 1 S-7-methylthioheptylhydroximoyl-L-cysteine CPDQT-408 0 - - - - - -
M311T334 0.251869659 0.000929046 0.002164502 0.023132062 0.031479303 1 1 1 2.000666235 Vv:V_S 0.265831333 0.172570847 down 4423 M311T334 311.0772136 311.0749966 311.079504 334.123 331.592 337.879 16 16 25478 5700.975714 5610.463333 10603.90622 10889.442 11984.66663 13088.544 11579.46363 12831.71347 16044.98225 9750.873 19243.47904 11846.68643 11439.61021 18578.3173 24866.13125 23037.47929 79027.40625 22355.46381 9102.1362 31178.06828 12928.4728 10197.11548 9789.999703 14179.44171 6131.071119 12232.47004 [M-H]- 312.08 [2M-H]- 312.08 [M-H-H20]- 330.109 16 9 93 TRUE TRUE 0 0 1 11 Epithienamycin;Epithienamycin;Diclocymet;Epithienamycin;Epithienamycin;Diclocymet;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 C17396;C17398;C18518;C17396;C17398;C18518;C08781;C14894;C14997;C15019;C17413 0 - - 0 - - - - - -
M311T442 2.316500778 4.62E-05 0.002164502 0.006217088 0.031479303 1 1 1 1.516252797 Vv:V_S 0.121358067 0.10997348 up 4425 M311T442 311.0954391 311.0946885 311.0963683 441.798 427.274 447.566 27 25 19130 66638.15394 37850.92484 44512.05733 47171.02737 56485.79368 75297.22058 35011.17035 27354.44679 40918.8 34125.03947 29902.95875 35043.28182 34643.64837 32668.64 29319.10938 22591.59968 36467.98453 22952.80395 11798.19667 24124.90235 23114.25183 20303.63591 24016.108 86927.3957 35424.04417 15581.31747 77 13 64 TRUE FALSE 0 0 1 8 Baicalein;3,5,7-Trimethoxyflavone;Ophiopogonone;R1128B;Vicianose;Arabino-galactose;6-O-beta-D-Xylopyranosyl-D-glucose;6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose C10024;C10045;C17472;C18841;C01625;C07285;C08245;C11535 4 (Z)-1-(glycylcystein-S-yl)-2-phenyl-acetohydroximate;vicianose;primeverose;β-D-apiofuranosyl-(1->6)-D-glucose CPD-12385;VICIANOSE;6-O-BETA-D-XYLOPYRANOSYL;CPD-9004 0 - - - - - -
M312T200 7.397819318 0.003381183 0.002164502 0.042342678 0.031479303 1 1 1 2.436538479 Vv:V_S 0.215657166 0.093193318 up 4451 M312T200 312.1350979 312.1336131 312.1379404 199.744 189.799 204.263 24 23 8294 70372.70596 29949.59535 12751.60211 8564.232789 10058.75274 67731.44716 12719.45675 15363.22029 13986.238 16738.23319 13251.72377 24180.30012 24558.08667 20943.29228 2933.91 8067.885722 5236.456 7155.407368 3293.285713 5957.332 10389.33514 21699.43369 46741.15255 14648.38439 31347.87205 34537.33781 [335][M+1]- 113 2 189 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M312T400 2.744591361 0.001374743 0.004329004 0.027868403 0.042258816 0.972222222 0.833333333 1 1.029660088 Vv:V_S 0.266220682 0.253920309 up 4444 M312T400 312.0627639 312.0613115 312.0634099 400.4825 391.859 408.423 26 21 99463 698823.1501 476835.1741 639809.5935 465930.0007 384664.6047 223243.7863 114097.412 109616.1 209973.2192 111957.5547 117145.5755 129832.1033 160452.8567 108664.5746 159091.1224 154044.5209 234688.3314 86627.13169 184749.54 242528.293 10586.752 10063.16876 7894.098755 12337.00955 13779.41057 12018.85071 [334][M+1]- 22 1 87 TRUE TRUE 0 0 1 2 2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine;Chlorozotocin C04640;C19170 0 - - 0 - - - - - -
M313T276 3.223526266 0.003471726 0.008658009 0.042680534 0.061815982 0.944444444 0.735416667 1 1.757275988 Vv:V_S 0.149300876 0.102383488 up 4485 M313T276 313.1113265 313.1052988 313.1135164 275.534 267.018 284.669 16 16 19819 126970.4297 43380.915 137927.6875 47107.28936 58187.84513 38427.35345 19873.54384 17113.65677 16941.29192 21034.87162 16771.84633 20211.68928 15006.72863 15731.49922 17622.17289 11318.34441 15298.685 43345.42654 10494.0959 36454.59532 14259.85158 17764.66927 20927.13371 21583.45008 20384.29412 23997.90612 7 10 75 TRUE TRUE 0 0 1 1 5'-Methylthioadenosine C00170 1 S-methyl-5'-thioadenosine 5-METHYLTHIOADENOSINE 0 - - - - - -
M313T284 0.46794688 0.000133277 0.002164502 0.009373293 0.031479303 1 1 1 1.56311268 Vv:V_S 0.33066778 0.059248627 down 4477 M313T284 313.0477156 313.0448882 313.049377 284.4605 278.685 288.425 18 18 9569 11915.06826 7961.550882 10649.78371 17179.04556 11934.04588 13640.182 6455.3925 8429.22605 11921.9657 17743.58182 17224.13068 21702.72623 18331.5525 18536.32455 21151.19286 19989.04796 26061.96268 27076.44587 20603.91936 18831.15294 11455.8475 17006.44867 37545.62805 15843.06981 27136.71936 22874.57752 38 3 202 TRUE FALSE 1 score{0.805}adduct{(M+K-2H)-}name{gamma-L-Glutamyl-L-glutamic acid}labid{L0352} 0 1 0 - - 0 - - 1 gamma-L-Glutamyl-L-glutamic acid HMDB11737 Organic acids and derivatives C05282 1116-22-9 92865
M314T369 0.293206293 0.003829557 0.008658009 0.044631887 0.061815982 0.944444444 0.75 1 1.379227844 Vv:V_S 0.052603679 0.039185756 down 4496 M314T369 314.0828336 314.0804213 314.084364 368.511 361.306 373.959 24 24 25046 15148.29629 9123.393913 6815.3 23614.32852 10340.06525 14806.92381 102450.555 89688.6375 100035.8332 91864.80033 93138.62177 109944.8928 108915.135 113292.0613 48021.01173 69609.58085 20848.128 52968.89217 58846.60516 24499.05188 6810.081 3365.416667 22669.18029 6445.875875 36160.179 10633.07233 [340][M]- 59 11 77 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M315T432 2.008448356 0.000164613 0.002164502 0.010529871 0.031479303 1 1 1 1.0792935 Vv:V_S 0.510368493 0.183396703 up 4511 M315T432 314.8611362 314.8589276 314.8626716 432.0775 424.347 438.481 26 26 17778 17685.21036 14315.72986 16305.632 19445.34778 18715.42235 22783.63765 16181.14 13539.84643 23882.212 30481.1046 35247.11077 41871.60929 69759.29447 61820.228 16649.705 11865.771 14104.89321 14511.05533 13082.22222 9181.92 7906.221 11398 29102.78383 9540.970909 23681.90462 31235.06769 [341][M]- [M-H]- 315.869 [2M-H]- 315.869 46 6 64 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M316T254 0.211159604 0.001678752 0.002164502 0.030489046 0.031479303 1 1 1 2.405048998 Vv:V_S 0.483466963 0.07342878 down 4561 M316T254 316.1847565 316.1838064 316.1907993 253.8275 244.527 271.55 38 26 68022 83936.71926 55532.94021 26673.69695 89691.14576 79664.55 103634.0463 248165.112 174355.7124 223541.5619 241557.6099 201899.8992 59817.68156 64743.18533 333743.8464 259477.8128 209971.2483 193144.8307 128012.2629 137384.3641 113317.7964 431237.136 440190.4532 231815.75 248584.9203 343659.749 365058.9508 [M-H+NH3]- 300.158 95 21 273 TRUE FALSE 0 0 1 0 - - 3 codeine;(R)-N-methylcoclaurine;(S)-N-methylcoclaurine CODEINE;R-N-METHYLCOCLAURINE;S-N-METHYLCOCLAURINE 0 - - - - - -
M316T335 6.630506499 0.000236705 0.002164502 0.011873686 0.031479303 1 1 1 2.196981006 Vv:V_S 0.245339597 0.059765896 up 4546 M316T335 316.0410851 316.0389269 316.0489806 334.9615 331.934 339.611 16 16 53518 102219.89 36866.98878 60853.88706 62743.9534 75018.0981 38250.23012 25078.82719 17563.51736 19390.1009 16304.736 14542.31889 28454.20255 24564.59167 13599.94125 8344.858343 14257.70821 4348.628368 20388.8153 15254.46 14311.17697 3252.685091 1547.293146 2115.424908 4123.929333 1486.367798 1845.15595 [M-H+CH3CN]- 276.022 16 3 169 TRUE FALSE 0 0 1 6 4-Hydroxycyclophosphamide;Aldophosphamide;4-Hydroxyifosfamide;Aldoifosfamide;6-Phospho-D-gluconate;2-Carboxy-D-arabinitol C07643;C07645;C16553;C16556;C00345;C04234 3 D-mannonate 6-phosphate;D-gluconate 6-phosphate;2-carboxy-D-arabinitol 1-phosphate CPD-19600;CPD-2961;2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE 0 - - - - - -
M317T330 0.067649005 0.00140995 0.002164502 0.027868403 0.031479303 1 1 1 2.83546125 Vv:V_S 0.084989797 4.88E-09 down 4578 M317T330 317.0638353 317.0554088 317.0678566 329.7215 309.54 341.681 28 25 101238 8228.002222 10485.71353 19847.02407 4571.855556 14445.713 19117.27718 85029.79275 93631.04311 97899.336 95917.89585 94648.0099 84938.16247 95121.44805 94240.70195 249884.1484 154345.783 113084.9787 126025.9768 14443.94514 542472.2925 27984.52812 15510.39675 21837.61067 21134.66667 18943.63782 24255.45795 [M-2H+K]- 280.114 6 9 372 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M318T329 0.206014448 0.003098542 0.004329004 0.040289319 0.042258816 0.972222222 0.888888889 1 2.106756462 Vv:V_S 0.140123678 6.66E-09 down 4602 M318T329 318.0671358 318.0634958 318.0746896 329.086 313.43 332.115 18 17 20163 4823.866667 8333.78852 13763.65821 10476.40615 11014.29467 8029.610233 18030.40116 18645.13071 21172.75875 20095.17176 20732.37774 19166.96639 15425.42269 17033.0334 44947.77632 27951.17325 24040.94 29343.42277 6720.584915 94972.35032 10907.69082 13535.65699 4846.93375 12015.63835 4375.341667 11855.31939 [M-H]- 319.076 [2M-H]- 319.076 19 9 243 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M318T456 0.343367398 0.002433393 0.004329004 0.035853809 0.042258816 0.972222222 0.833333333 1 1.161749388 Vv:V_S 0.59009185 0.153923341 down 4604 M318T456 318.0910174 318.0880144 318.0929272 455.9 451.801 464.085 13 13 2734 7867.20024 5194.064118 7765.903529 9764.302857 10020.937 7061.580538 1564.741523 1269.880482 2889.672829 2945.2 2389.725755 659.4020482 230.3061703 1837.951265 4603.27558 3880.8685 4306.988114 3730.244452 5189.898536 6143.899111 1374.705882 1599.351 218.5289917 381.3037981 1919.680333 1380.761396 [M-H]- 319.093 [2M-H]- 319.093 9 0 0 FALSE FALSE 0 0 1 4 Methylene;Benzamil;Methylene;Benzamil C00220;C13751;C00220;C13751 0 - - 0 - - - - - -
M319T317 0.138867044 0.001837097 0.004329004 0.03118305 0.042258816 0.972222222 0.833333333 1 2.355887408 Vv:V_S 0.136572047 8.20E-08 down 4629 M319T317 319.1366545 319.1359554 319.1378396 317.054 307.778 326.42 18 18 49332 26437.08645 22207.49003 25696.0222 59705.78906 54305.63475 115132.5287 282636.998 331304.8156 311013.7651 260649.2161 333910.9656 358526.2387 247539.4755 309659.8896 414002.7107 223002.0268 156687.2331 71089.7131 34693.92101 469729.057 344265.4555 245756.6818 52048.56934 77086.6275 134643.2554 241851.6615 43 18 123 TRUE FALSE 0 0 1 2 6,8a-Seco-6,8a-deoxy-5-oxoavermectin;PD C11977;C15552 0 - - 0 - - - - - -
M319T402 2.685405966 0.000413891 0.004329004 0.015048537 0.042258816 0.972222222 0.833333333 1 1.202171655 Vv:V_S 0.269639329 0.193236724 up 4620 M319T402 319.0452117 319.0432989 319.05202 402.473 392.949 412.167 25 24 33889 142406.9143 111035.9276 161691.1509 99842.34044 93053.98555 66093.85238 36697.31518 16913.36574 32470.89879 26130.25044 23491.22618 23225.5255 27733.78684 39770.94644 37679.99895 32930.15731 43413.63706 76660.74978 35946.67 35564.55326 7894.92 10872.5727 13983.435 8232.088333 11722.5758 14379.0375 [M-H]- 320.055 [2M-H]- 320.055 22 5 177 TRUE FALSE 0 0 1 8 Dihydromyricetin;2,3-Dihydrogossypetin;2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl;N-Sulfonyloxy-PhIP;Dihydromyricetin;2,3-Dihydrogossypetin;2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl;N-Sulfonyloxy-PhIP C02906;C03052;C18348;C20288;C02906;C03052;C18348;C20288 2 (+)-dihydromyricetin;(+)-dihydromyricetin CPD-7087;CPD-7087 0 - - - - - -
M321T380 2.250775652 0.000386468 0.002164502 0.014411053 0.031479303 1 1 1 1.565125472 Vv:V_S 0.10817522 3.41E-08 up 4669 M321T380 321.1270307 321.1256658 321.1288827 380.016 371.825 391.604 26 25 5126 11937.162 9768.588867 18569.38364 13634.592 11065.83 10218.74948 19027.67263 16727.56128 18289.39976 17495.60057 14633.68727 15581.78917 19870.57333 16928.49375 8108.533067 5368.218 7648.852167 8887.846875 9395.3475 8121.841875 14068.66824 9289.044615 12727.15939 10251.33333 7137.237462 9970.701659 [M-H-H20]- 340.139 3 0 0 FALSE FALSE 0 0 1 2 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside;N2,N5-Dibenzoyl-L-ornithine C04698;C03712 1 methyl-2-α-L-fucopyranosyl-β-D-galactoside CPD-8198 0 - - - - - -
M327T405 4.131445546 0.001693073 0.004329004 0.030552973 0.042258816 0.972222222 0.833333333 1 2.134189946 Vv:V_S 0.113126519 0.087932413 up 4800 M327T405 327.090284 327.0884294 327.0914091 404.5875 388.254 412.043 38 24 78937 215692.4053 420330.6136 277455.3468 257398.3456 175305.8281 83855.6215 148844.7497 169015.5552 196567.7267 151592.0667 167516.102 179151.5375 156142.0405 154789.4113 50974.13325 48564.55697 108000.9025 67910.138 34845.93839 54574.99578 156800.9365 117179.259 60361.41867 199931.0436 276665.0963 250446.5191 22 15 199 TRUE FALSE 0 0 1 6 Betagarin;6-Hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one;2-(4-Hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one;7-Hydroxy-2',4',5'-trimethoxyisoflavone;9-Demethylmunduserone;Ophiopogonanone C09479;C14985;C14986;C16188;C16189;C17475 5 9-demethylmunduserone;salvigenin;4-coumaroyl-4'-hydroxyphenyllactate;7-hydroxy-2',4',5'-trimethoxyisoflavone;hyperxanthone E CPD-9533;CPD-15477;CPD-6976;CPD-9532;CPD-14997 0 - - - - - -
M329T28 3.80612132 0.003534729 0.008658009 0.043102354 0.061815982 0.944444444 0.777777778 1 1.908126597 Vv:V_S 0.392871813 0.177072359 up 4866 M329T28 329.1022808 329.1001728 329.1045964 27.574 25.001 41.133 13 13 8920 7472.466722 8705.870731 9476.08691 4432.733749 2156.133462 13937.65674 3103.533663 4512.671927 8595.078 3306.565 3669.768934 3678.2941 4958.615667 5732.721379 1897.808645 2012.004046 4952.279056 4071.130692 1336.387457 2386.446 5041.936375 7575.93681 16711.3248 11239.95063 24986.21443 28568.04 20 3 109 TRUE TRUE 0 0 1 5 Samaderin;3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone;2,3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one;2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one;Acetylshikonin C08781;C14894;C14997;C15019;C17413 0 - - 0 - - - - - -
M329T401 0.328916086 0.003049897 0.002164502 0.039994313 0.031479303 1 1 1 1.830865406 Vv:V_S 0.349549686 0.035196508 down 4846 M329T401 328.9541131 328.9465828 328.9572503 401.24 385.464 411.103 31 26 6493 14192.892 9666.6014 8164.662353 22843.01561 15197.21331 18286.30412 16476.833 19156.4965 27339.62716 32519.25327 47512.15472 33011.80528 24098.86137 39391.75988 42153.0055 33077.27873 20460.6362 12984.40581 16176.91916 12854.75859 14390.56857 16465.68 33837.65333 46901.98681 33425.77666 41304.04279 [361][M+2]- 22 2 100 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M331T332 0.468025485 0.004063257 0.002164502 0.046383089 0.031479303 1 1 1 1.41050045 Vv:V_S 0.093549856 0.064830844 down 4933 M331T332 331.1587795 331.1558411 331.1615305 331.8875 327.9 336.049 26 26 9227 10571.59589 7762.408273 7737.12328 10256.459 11522.51456 8505.197333 21230.55333 18937.22023 22994.28625 21749.64029 21379.25738 21475.80859 19230.61895 20299.44413 22400.42 26359.9479 35543.69654 12474.5175 8643.140625 19478.2476 34358.275 35388.41145 6709.808571 23011.89267 22880.47256 24286.20755 [M-H]- 332.167 [2M-H]- 332.167 6 1 152 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M331T344_2 0.178277318 1.34E-05 0.002164502 0.003506612 0.031479303 1 1 1 2.422293704 Vv:V_S 0.452425714 3.51E-07 down 4908 M331T344_2 330.8857988 330.8830167 330.889003 343.755 341.094 350.47 23 23 1209 3744.09 3549.8755 3843.775786 4939.434 4754.356667 7090.495937 3877.005882 3915.057778 2112.872727 1568.368 4527.0918 5293.5114 2045.722 6602.241319 4982.460571 6656.67037 4858.04 2331.78 2810.876923 4841.910269 4190.95 4396.44672 6196.333778 844.5091187 1256.36 1760.96135 [368][M+2]- 96 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M335T245 2.772232776 0.0015841 0.004329004 0.029534825 0.042258816 0.972222222 0.833333333 1 1.821920325 Vv:V_S 0.468865694 1.89E-06 up 5012 M335T245 335.0580749 335.0492051 335.0622111 245.2115 229.393 263.063 20 19 4101 16945.6 4655.430588 7648.030148 6385.344722 8476.715296 8000.263333 7063.54 11073.33098 5711.786234 2859.252769 2635.68 12243.93043 10310.69368 7442.642105 6839.458294 4942.787773 6307.944298 8128.887619 2221.762308 16179.26652 29626.13385 30304.692 13965.95567 29554.35234 14135.08093 16105.65743 [M-2H+K]- 298.105 76 1 115 TRUE TRUE 0 0 1 2 Thalassemine;Picein C01961;C10720 0 - - 0 - - - - - -
M335T291_1 0.16778234 1.01E-05 0.002164502 0.003358925 0.031479303 1 1 1 2.385141751 Vv:V_S 0.473608183 3.60E-08 down 5021 M335T291_1 335.1229496 335.1162424 335.1287755 290.897 285.411 294.955 15 15 9043 5511.093846 6309.785167 6907.84963 7090.4277 5265.006067 4130.495 7942.82868 5040.312778 5254.990364 4146.347563 7664.5845 14142.66696 3269.279357 11430.31486 9815.944861 8296.204 16115.84842 6655.940535 7545.858765 8725.7112 15205.686 25984.91347 8671.237244 21511.36912 12923.57211 38910.88073 [M-H]- 336.133 [2M-H]- 336.133 18 5 110 TRUE FALSE 1 score{1}adduct{(M-H)-}name{Berberine}labid{S0390} 0 1 0 - - 0 - - 1 Berberine HMDB03409 Alkaloids and derivatives C00757 2086-83-1 2353
M335T332 6.031559391 0.000590061 0.004329004 0.018206273 0.042258816 0.972222222 0.888888889 1 2.431921087 Vv:V_S 0.164446885 7.19E-09 up 5017 M335T332 335.0951003 335.090779 335.0966484 332.405 312.028 338.931 28 26 48588 97179.0457 139167.4985 160158.488 34906.1405 87919.61921 152062.6501 90379.5585 115662.5991 108983.2232 94758.66667 91967.02537 85890.257 80716.34725 103577.5016 15339.65 6714.84 14356.44 38202.92238 4322.34 24496.2333 15308.54994 19073.01725 22475.43754 34916.16164 25051.374 16538.96209 45 4 111 TRUE FALSE 0 0 1 3 Psoralidin;Sojagol;Firocoxib C10523;C10529;C18363 0 - - 0 - - - - - -
M335T399 3.977792463 0.000234123 0.002164502 0.011873686 0.031479303 1 1 1 2.155288809 Vv:V_S 0.161485095 1.42E-08 up 5019 M335T399 335.1063514 335.1030533 335.1114822 398.901 372.125 404.393 27 23 7019 7978.827364 10232.02909 11589.66 7587.670588 8067.842323 4019.025 6510.916667 5412 4961.22 5377.80575 4970.61625 5898.464167 8379.484319 5209.191 4298.484444 1593.2594 3400.4145 4119.83 3937.3402 2483.411667 17830.1975 17659.63786 20239.8 13473.07537 16870.81982 18154.15579 [M+CH3COO]- 276.093 22 1 89 TRUE FALSE 0 0 1 3 Benzo[ghi]perylene;Indeno[1,2,3-cd]pyrene;Anthanthrene C14318;C19251;C19327 0 - - 0 - - - - - -
M336T288 8.050230625 0.004506137 0.025974026 0.04931055 0.119093028 0.888888889 0.583333333 1 2.412376576 Vv:V_S 0.220086055 0.197770511 up 5049 M336T288 336.1262642 336.1252104 336.1279474 287.6645 277.652 293.581 18 18 61876 142066.4992 199832.7917 11561.40355 114590.6134 159020.3808 133040.0051 17939.11662 18885.6375 27277.4545 21622.16037 18874.31471 18006.25778 14564.10375 24407.87895 12406.8225 11167.9821 15000.05986 40786.1554 7366.205 7211.106571 62618.59247 71408.84887 17410.3839 4600.670333 58530.759 60191.78143 50 4 120 TRUE FALSE 1 score{1}adduct{M-}name{Berberine}labid{S0390} 0 1 5 Annuloline;Ficine;Isoficine;Magenta;Phenolphthalin C10570;C10594;C10601;C19252;C14223 1 7,8-dihydroberberine CPD-16870 1 Berberine HMDB03409 Alkaloids and derivatives C00757 2086-83-1 2353
M339T155 2.885000221 0.000690924 0.002164502 0.019696355 0.031479303 1 1 1 1.502944456 Vv:V_S 0.418921067 8.37E-08 up 5119 M339T155 339.0898333 339.0855331 339.0953461 154.8915 149.389 163.404 16 16 6809 19450.1652 9958.08776 8377.486842 6067.745636 9614.864806 15527.84372 13880.48195 14385.92947 14071.38641 4294.112615 3318.66 16838.50508 13427.55499 14301.56756 9069.941462 8785.504462 6556.3778 10829.27469 9102.557399 9828.982205 27850.17398 19460.85419 101421.9875 28215.342 105959.8974 81065.29716 [M-H+CH3CN]- 299.075 67 3 90 TRUE FALSE 0 0 1 1 D-4'-Phosphopantothenate C03492 1 (R)-4'-phosphopantothenate 4-P-PANTOTHENATE 0 - - - - - -
M339T158 0.305288133 0.00113744 0.002164502 0.025107244 0.031479303 1 1 1 1.568471391 Vv:V_S 0.077133363 1.11E-08 down 5114 M339T158 339.0481564 339.0455479 339.05534 157.954 150.555 165.171 25 24 10763 2897.165333 4791.29054 1746.166316 5600.93785 4542.072471 4757.623615 13039.59797 13728.85931 15160.55143 13426.66373 14285.69091 15329.15582 13261.54636 15985.5806 11498.69455 6704.988766 21158.65695 7197.702222 5227.164 20455.35497 75484.07421 62748.20819 65545.66079 33812.2748 3768.214897 57819.22774 [397][M]- [M+Cl]- 304.079 143 5 120 TRUE FALSE 0 0 1 1 Versicolorin C20575 0 - - 0 - - - - - -
M339T239 7.774444029 0.001172358 0.002164502 0.025480979 0.031479303 1 1 1 2.421370603 Vv:V_S 0.166225865 0.160445441 up 5122 M339T239 339.1262387 339.1210287 339.1270256 238.965 229.354 253.386 22 22 43266 66733.06539 149385.0879 303441.1786 122693.9073 283836.913 86061.83149 69945.07457 45060.94504 64726.4345 50885.28661 46370.56425 75757.86925 73537.44261 69434.59767 31399.55032 15314.98277 18402.78924 58074.85716 2645.973 25628.53284 4754.40315 6096.613429 10154.30385 21531.66641 18086.67301 15648.87891 [398][M]- [M+CH3COO]- 280.125 [M-H+NH3]- 323.103 [M-H]- 340.134 [2M-H]- 340.134 112 18 106 TRUE FALSE 0 0 1 9 Glepidotin;6-Prenylnaringenin;5-Deoxykievitone;(+)-Galbacin;Glyceocarpin;4-Glyceollidin;Desmethylxanthohumol;Sophoraflavanone;Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside C09753;C09832;C10418;C10616;C15509;C15510;C16416;C18023;C04698 4 desmethylxanthohumol;sophoraflavanone B;(6αS,11αS)-4-dimethylallyl-3,6α,9-trihydroxypterocarpan;(6αS,11αS)-2-dimethylallyl-3,6α,9-trihydroxypterocarpan CPD-7120;CPD-9440;CPD-4403;CPD-4404 0 - - - - - -
M339T271 0.212444041 0.002360169 0.002164502 0.035092779 0.031479303 1 1 1 2.262170894 Vv:V_S 0.419940063 0.288748094 down 5113 M339T271 339.0447774 339.0374434 339.0522096 271.459 261.675 280.894 18 17 6835 7359.156 4028.728511 5118.006815 4971.451889 5262.302546 4873.450345 15971.235 24099.58424 12710.43829 10167.01775 22386.66127 13955.41514 12828.67833 7427.144571 36774.55241 18893.29 13452.167 15111.78197 4977.668867 42034.07727 7721.49108 7233.359059 6754.338462 11171.70176 9421.706667 12835.93623 [M+CH3COO]- 280.029 30 3 129 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M340T197 3.15065928 0.000355042 0.002164502 0.013829052 0.031479303 1 1 1 2.061004802 Vv:V_S 0.216959978 0.08599886 up 5149 M340T197 340.2093407 340.2074299 340.2113039 197.28 190.508 200.294 15 15 1367 2483.646 1633.204941 3075.611 1468.922 2331.929045 4788.114235 1302.727827 1123.0272 1220.394872 1505.334286 1211.659983 2184.234 2162.102421 1819.05 1561.807768 1112.925527 643.6642857 1538.687107 592.2330515 910.1013412 2874.501 3035.153695 2074.645862 1970.3152 4468.630588 2448.171471 [M+Cl]- 305.246 139 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M340T238 8.432589532 6.12E-05 0.002164502 0.006671108 0.031479303 1 1 1 2.831457951 Vv:V_S 0.213292119 0.114794991 up 5145 M340T238 340.1296951 340.1283803 340.1310515 238.382 234.498 243.706 19 19 6894 13242.11958 24031.02339 46211.48868 19983.05209 42536.6413 18371.14777 13855.46691 9353.417644 11230.92809 7481.838 7519.97675 12933.18317 12966.41895 13074.23534 4486.403167 2864.820895 4075.12175 9217.331217 2605.991923 4517.299 9470.238 10015.01706 5142.922302 11459.98592 7997.378383 7568.681494 [398][M+1]- 112 1 108 TRUE TRUE 2 score{0.9993}adduct{(M+CH3COO)-}name{3'-O-methyladenosine}labid{L0251};score{0.9976}adduct{(M+CH3COO)-}name{2'-O-methyladenosine}labid{L0234} 0 1 2 Tepraloxydim;Mycocyclosin C18540;C20517 0 - - 2 3'-O-methyladenosine;2'-O-methyladenosine HMDB06023;HMDB04326 Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues -;C04779 10300-22-8;2140-79-6 82530;317398
M340T370 0.435675081 0.002167033 0.004329004 0.034032734 0.042258816 0.972222222 0.833333333 1 1.317105374 Vv:V_S 0.077110381 0.063271579 down 5143 M340T370 340.0980505 340.0952575 340.1073558 370.3335 357.9 376.152 16 16 3555 5095.241455 3537.285301 2636.817368 5482.721182 3688.909452 3450.791359 14768.92681 15346.92825 12578.9652 14734.72 13804.17544 15093.33527 14978.27082 15526.55189 6170.553947 7126.077905 10871.84944 15325.50735 7838.29675 8295.400659 8001.5576 4476.888329 4287.496412 2317.747734 9787.105411 7942.884285 [M-H]- 341.106 [2M-H]- 341.106 87 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M341T328 7.984346269 0.00057727 0.004329004 0.018023646 0.042258816 0.972222222 0.888888889 1 2.38955222 Vv:V_S 0.330973727 0.299468507 up 5159 M341T328 341.061836 341.0583722 341.0643729 328.165 324.91 334.219 19 19 206693 131650.9322 122282.611 570375.8472 387920.5492 335372.4524 95934.05866 26400.45119 8700.62 15715.57765 18762.116 18160.789 18540.72883 11876.28333 16635.811 41723.12357 24087.36094 15569.46 21539.57265 7721.223529 103855.8254 24171.03 32490.04917 11144.52154 118671.3937 20340.96 20400.875 [M+CH3COO]- 282.047 19 8 2344 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M341T461 10.14951098 0.000552132 0.002164502 0.017307482 0.031479303 1 1 1 2.49487472 Vv:V_S 0.784839008 0.245541342 up 5162 M341T461 341.0828091 341.0714228 341.0848048 460.9015 446.289 477.239 16 14 32521 41152.09233 12782 61950.6894 22108.84693 21174.81055 11207.33164 100777.5977 63388.49508 8494.699143 69238.94516 27583.8097 8258.145111 113177.7279 21081.036 9897.5 8853.095308 7640.89856 37940.20443 6094.42 13546.08 16622.44091 11341.24508 976.068 46668.02787 25821.56803 23654.41919 9 11 2750 TRUE TRUE 0 0 1 4 Protochlorophyllide;13(1)-Oxo-magnesium-protoporphyrin;Divinyl;Novobiocin C02880;C11830;C11832;C05080 3 3,8-divinyl chlorophyllide a;131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester;protochlorophyllide a DIVINYLCHLOROPHYLLIDE-A;131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M;MONO-VINYL-PROTOCHLOROPHYLLIDE-A 0 - - - - - -
M343T177 2.247680393 0.002788002 0.008658009 0.038097023 0.061815982 0.944444444 0.763194444 1 1.21458939 Vv:V_S 0.32232563 0.224586095 up 5212 M343T177 343.1146211 343.1087872 343.1165492 176.719 166.581 192.623 14 13 11619 11273.01442 6539.072308 13745.14802 6194.935155 6780.252512 9068.654251 7726.813118 4128.538 9008.676923 13088.71667 12234.654 14972.958 14585.3225 9303.618333 3917.408415 4747.59544 3780.6874 3933.833828 1698.063385 9333.83022 53137.93333 54414.08 43284.02341 25059.79963 27226.35231 5990.860667 41 6 219 TRUE TRUE 0 0 1 2 12-Ethyl-8-isobutylbacteriochlorophyllide;Rottlerin C21434;C10721 1 3,4-dihydroxymandelonitrile β-D-glucoside CPD-14593 0 - - - - - -
M343T284 0.297065187 0.000145136 0.002164502 0.009596069 0.031479303 1 1 1 2.103642719 Vv:V_S 0.208714054 5.84E-09 down 5225 M343T284 343.1951161 343.1929623 343.1969032 284.4945 263.846 294.561 40 26 21957 48177.9735 26545.55074 20114.68507 58908.98456 43103.17762 33848.8833 78112.86942 64966.5779 66463.95333 64445.08452 73642.07093 67121.20287 38462 71560.08183 76838.11064 106408.645 107211.8762 55184.712 30452.324 73974.6687 109484.2544 119200.536 39350.117 72866.41614 124697.7116 90097.08481 [M-H+CH3CN]- 303.176 38 8 154 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M343T291 2.726972629 0.003332482 0.004329004 0.042019177 0.042258816 0.972222222 0.833333333 1 1.698080429 Vv:V_S 0.213868582 0.210514233 up 5219 M343T291 343.1358086 343.1344501 343.1370035 290.674 276.102 301.413 15 15 16062 50006.82421 37708.73268 31263.95553 29877.12682 40654.84595 15550.13886 18454.63484 15036.98105 23601.38317 22868.07928 23724.13464 22915.92566 13290.192 22137.07383 5166.542947 11070.34679 11589.93729 19168.2 10741.82858 16254.21433 30825.3299 18895.6291 18371.0291 87154.58569 9293.7705 24011.81238 [M-H]- 344.14 [2M-H]- 344.14 18 13 305 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M345T378 0.375415094 0.000629364 0.002164502 0.01875091 0.031479303 1 1 1 1.441954825 Vv:V_S 0.196731683 0.14628639 down 5262 M345T378 345.0790714 345.0777239 345.0802519 377.7885 357.776 407.263 32 18 10126 39148.76776 19300.82364 21509.31812 25283.11611 17850.01155 17632.94959 16161.70875 26119.27429 22613.90117 22165.6725 22085.78245 23775.89176 33739.19513 31964.11586 58756.66335 126119.1553 60644.06055 74000.77388 34832.592 84027.01119 24600.90933 15478.91814 36862.79365 7544.961848 38816.39557 23458.36706 [M+Cl]- 310.12 3 19 43 TRUE FALSE 0 0 1 3 7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one;Porphyrin;Nemertelline C15051;C05113;C17016 0 - - 0 - - - - - -
M345T421 0.324835348 0.001257403 0.002164502 0.026523456 0.031479303 1 1 1 1.796475519 Vv:V_S 0.603766834 0.140590866 down 5254 M345T421 344.9547562 344.9479326 344.9597462 421.416 401.053 431.871 18 15 2734 6611.400889 6815.837625 9557.986744 4801.095 2933.205 3122.728786 7456.289625 4265.627387 2246.311111 5946.938544 6941.649604 4337.012263 2632.351091 13744.30273 6628.333333 7313.092325 5381.66285 4884.715844 6511.161765 4320.838763 5868.73875 9059.657822 4037.950231 1587.8096 8741.358065 13124.54058 [M+CH3COO]- 285.945 [M+Cl]- 309.977 102 1 68 TRUE TRUE 0 0 1 1 Disul C19071 1 trichloroethanol glucoside CPD-9676 0 - - - - - -
M346T436 3.046200302 0.002266954 0.002164502 0.034366855 0.031479303 1 1 1 1.615742655 Vv:V_S 0.325570728 0.284214056 up 5282 M346T436 346.0521193 346.049085 346.0541343 436.203 424.472 455.9 23 21 11961 65410.4484 27448.51 20083.72567 17751.86921 19529.6255 47961.16393 10934.57567 13369.5213 9855.586471 11540.95014 10914.1375 15410.33415 25652.8662 10765.76416 9789.11561 8876.006944 7264.267579 15802.82152 12758.07563 14817.5155 6869.117647 7088.59364 9512.525574 21347.36271 9224.634254 8198.433456 [M-H]- 347.054 [2M-H]- 347.054 115 3 21 TRUE FALSE 2 score{0.9892}adduct{(M-H)-}name{Adenosine monophosphate (AMP)}labid{L0018};score{0.9573}adduct{(M-H)-}name{2'-Deoxyguanosine 5'-monophosphate (dGMP)}labid{S0294} 2 score{0.9868}adduct{(M-H)-}name{Adenosine monophosphate (AMP)}labid{L0018};score{0.9255}adduct{(M-H)-}name{2'-Deoxyguanosine 5'-monophosphate (dGMP)}labid{S0294} 1 0 - - 0 - - 2 Adenosine monophosphate (AMP);2'-Deoxyguanosine 5'-monophosphate (dGMP) HMDB00045;HMDB01044 Nucleosides, nucleotides, and analogues;Nucleosides, nucleotides, and analogues C00020;C00362 61-19-8;902-04-5 6083;65059
M347T116 0.119975387 0.003866843 0.008658009 0.044873631 0.061815982 0.944444444 0.777777778 1 2.595283087 Vv:V_S 0.550916899 4.59E-08 down 5301 M347T116 347.0222677 347.0206497 347.0229692 116.492 105.084 131.885 45 26 15140 176607.2681 50467.44368 88220.52572 42060.06031 83171.37119 119776.349 66840.02333 70847.05188 50279.775 43970.96521 129956.2981 154776.3604 23228.17431 136642.7175 29944.40306 14628.96871 60213.74868 141956.0499 56971.62287 187194.315 19238.58235 37232.22 13902.0274 49625.18767 29037.16617 28090.01132 [M-H-H20]- 366.046 111 18 253 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M348T460 0.275426824 0.000227065 0.002164502 0.011873686 0.031479303 1 1 1 1.401437533 Vv:V_S 0.288704746 0.028405626 down 5328 M348T460 348.0222055 348.0199706 348.0239081 459.832 448.888 471.413 16 14 9904 26212.33676 77862.72593 44420.94957 45168.2642 30589.71382 25299.48869 15419.7955 14608.69474 14681.85268 21615.4885 25455.05839 19621.25108 12154.61171 13512.71036 48304.88883 149278.6562 94992.6785 62449.37922 61328.77263 70501.17528 2973.02087 2373.929342 1975.743111 2654.16861 1286.246394 1945.174576 9 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M349T313 0.411469827 0.001216769 0.004329004 0.025804693 0.042258816 0.972222222 0.859722222 1 1.474516853 Vv:V_S 0.536795038 0.221155812 down 5379 M349T313 349.1977276 349.1854706 349.1996591 313.443 295.287 325.445 13 13 5126 12912.47943 9484.404461 15533.79738 10957.56425 9378.588947 9531.667531 9130.955735 9596.076976 4572.415833 13613.2569 16779.91333 6413.5247 3945.651538 6460.651294 14851.82616 6925.616022 12037.70486 7130.578947 3761.896393 16054.72962 10551.54961 7471.1622 6709.517455 18221.6694 19633.91278 19060.63221 [M+CH3COO]- 290.174 24 0 0 FALSE FALSE 0 0 1 0 - - 3 littorine;(S)-atropinium;atropine CPD-7996;L-HYOSCYAMINE;ATROPINE 0 - - - - - -
M350T379 3.530814767 0.00080794 0.002164502 0.021355386 0.031479303 1 1 1 1.724371757 Vv:V_S 0.080575498 0.074203746 up 5393 M350T379 350.1422839 350.1406056 350.1433181 378.686 366.375 388.864 26 25 26130 17380.29 16269.85794 28124.24192 10652.16805 10258.65 9397.5165 34673.39294 28117.39706 35614.63675 35438.44482 30389.072 34330.65474 35278.39529 33335.88923 3170.041 9163.340044 4892.492688 3191.162 1626.875 5811.308938 47384.71761 35036.95623 75906.649 41503.69636 50175.57924 52447.75563 [M-H+CH3CN]- 310.12 3 5 105 TRUE FALSE 0 0 1 3 7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one;Porphyrin;Nemertelline C15051;C05113;C17016 0 - - 0 - - - - - -
M351T227 6.896752211 8.08E-05 0.002164502 0.007570726 0.031479303 1 1 1 2.815005142 Vv:V_S 0.454691746 7.74E-09 up 5416 M351T227 351.1082909 351.1043249 351.1108675 227.333 226.04 237.404 17 17 5810 7676.663344 5459.507107 5913.334622 6523.59119 6133.485842 7665.73655 5436.811895 4421.368824 5511.836125 6437.30325 4428.988235 7692.3 15625.49804 6516.153846 5467.877953 3521.512842 2918.877778 1504.833 1674.061692 5981.293218 14945.36035 10159.85218 17747.7828 29611.755 22825.44314 20354.62253 [M-2H+K]- 314.165 [M-2H+Na]- 330.125 14 5 43 TRUE FALSE 0 0 1 1 WIN C06490 0 - - 0 - - - - - -
M352T428 0.457111121 0.000209656 0.002164502 0.011376394 0.031479303 1 1 1 1.12936141 Vv:V_S 0.141549791 5.29E-09 down 5436 M352T428 352.0847784 352.0787949 352.0868752 428.151 419.793 438.827 22 20 9217 5315.105556 4195.429681 9926.91 6660.986786 7647.739697 4834.4837 13523.487 12956.17273 14716.90111 15236.739 15627.0799 11094.76667 13171.3414 14088.66857 12719.80908 11668.4535 10660.28944 10674.25225 11603.37455 12109.13846 3281.481667 2727.435425 1910.521297 3180.4914 2102.308718 2704.803467 [M+Cl+NH3]- 300.09 [M-H+CH3CN]- 312.068 106 1 73 TRUE FALSE 0 0 1 1 Inosine-5'-carboxylate C03280 0 - - 0 - - - - - -
M353T218 28.00807628 2.06E-05 0.002164502 0.004350368 0.031479303 1 1 1 3.664669825 Vv:V_S 0.17427669 0.09643785 up 5475 M353T218 353.1419768 353.1393479 353.1427228 217.7655 210.967 231.354 16 16 28995 64986.81431 34194.1736 214157.5558 148552.0167 129681.6667 95822.13167 28813.9495 26540.87152 38030.76287 31216.48277 29525.855 47165.653 47195.9586 41694.9165 5847.593271 5992.8824 6480.07332 4354.19162 2723.529417 4697.164429 19413.014 48025.26786 22550.12487 165063.9802 43289.12958 37807.63103 [M-H+CH3CN]- 313.124 49 11 51 TRUE FALSE 0 0 1 1 Angustine C09032 0 - - 0 - - - - - -
M353T395 0.249557126 0.002718461 0.004329004 0.037789489 0.042258816 0.972222222 0.859722222 1 1.976002521 Vv:V_S 0.344519533 0.19300005 down 5456 M353T395 353.0147096 353.0046316 353.0165197 394.608 376.883 398.208 14 13 10257 4084.701464 2909.943073 4877.991188 14032.79303 10277.02714 11019.44115 17725.58182 13112.47061 19507.13595 14167.18025 27704.48919 12914.37857 13612.66394 27193.8528 14404.07028 8231.508196 55765.30952 21541.86514 13418.88 21920.71377 10295.15905 17435.78186 6866.530692 10690.04823 4187.932188 4878.804111 103 7 494 TRUE TRUE 0 0 1 2 1-O,2-O,6-O-Trigalloyl-beta-D-glucose;Gallotannin C04360;C17458 1 1,2,6-trikis-O-galloyl-β-D-glucose CPD-8947 0 - - - - - -
M353T441 2.417440578 0.00166647 0.002164502 0.030351361 0.031479303 1 1 1 1.401810257 Vv:V_S 0.232978184 0.060780282 up 5464 M353T441 353.0695366 353.0680509 353.0702078 441.062 435.132 455.82 32 26 302556 519289.7775 408255.389 867511.2714 585361.9367 1059659.701 1193340.661 927477.8894 1070844.168 1050923.212 1157674.561 1233408.568 1243027.647 1133551.78 505114.5667 283388.2086 204812.3587 462289.4977 348076.1524 192549.61 346614.2249 2077507.858 1366943.893 532104.3295 1321888.953 716669.7142 1134414.816 [426][M]- [M-H+NH3]- 337.063 77 23 288 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M353T506 4.211743478 0.001069957 0.008658009 0.024168167 0.061815982 0.944444444 0.777777778 1 2.113769722 Vv:V_S 0.658482006 0.093757304 up 5479 M353T506 353.1626188 353.1579021 353.1650538 505.9555 496.233 520.06 18 17 3417 11647.59544 9752.898273 4618.624444 23623.82 12990.14795 11706.222 1635.033333 4545.516383 4567.93667 6788.526316 4963.200136 12382.01171 7161.496364 188.2763855 3623.896429 4580.629071 8514.8648 4002.446345 2434.908571 17975.79234 0 0 0 0 0 210.487854 [M-H]- 354.168 [2M-H]- 354.168 35 0 0 FALSE FALSE 0 0 1 2 (S)-cis-N-Methylcanadine;(S)-cis-N-Methylcanadine C02915;C02915 2 (S)-n-methylcanadine;(S)-n-methylcanadine S-N-METHYLCANADINE;S-N-METHYLCANADINE 0 - - - - - -
M354T217 10.56654959 0.000100609 0.002164502 0.008245731 0.031479303 1 1 1 3.009294912 Vv:V_S 0.150032401 0.134253392 up 5498 M354T217 354.1453346 354.1439367 354.1460538 217.311 210.967 221.923 13 13 5715 11016.08313 5516.794731 34824.18365 24474.41314 22813.11351 16438.929 6746.512281 6722.334571 6454.68187 6436.437105 5836.648 10436.98954 7860.219217 8082.7425 1673.212874 1974.396552 2202.21541 1808.752411 1163.603372 3294.985714 12472.2419 13568.94968 7879.134676 35888.64626 11216.36922 10234.88063 71 0 0 FALSE FALSE 0 0 1 3 S-Adenosylmethioninamine;Alamarine;Pimelea C01137;C09326;C09161 4 oxindole-3-acetyl-phenylalanine;6-hydroxy-indole-3-acetyl-phenylalanine;indole-3-acetyl-tyrosine;caffeoylserotonin CPD-9595;CPD-9584;CPD-11229;CPD-8934 0 - - - - - -
M354T51 5.889286998 0.000856222 0.004329004 0.022087726 0.042258816 0.972222222 0.888888889 1 2.076658395 Vv:V_S 0.375861738 3.30E-08 up 5497 M354T51 354.1449427 354.1437651 354.1468207 51.377 46.44 66.936 21 16 4791 23804.85606 24253.86782 7870.155 26667.07 48777.67275 38921.05495 8583.089957 4426.453167 5000.545 11105.37771 9449.864125 5807.274882 14715.52128 9690.670385 7056.506804 6429.03898 8873.766 7832.246529 5138.696316 18971.08603 5430.060536 4355.889576 4301.183894 5920.750419 6142.209558 4123.459137 51 0 0 FALSE FALSE 0 0 1 3 S-Adenosylmethioninamine;Alamarine;Pimelea C01137;C09326;C09161 4 oxindole-3-acetyl-phenylalanine;6-hydroxy-indole-3-acetyl-phenylalanine;indole-3-acetyl-tyrosine;caffeoylserotonin CPD-9595;CPD-9584;CPD-11229;CPD-8934 0 - - - - - -
M355T447 2.968124892 0.001894182 0.008658009 0.031844928 0.061815982 0.944444444 0.833333333 1 1.766041701 Vv:V_S 0.196791653 1.74E-08 up 5514 M355T447 355.0846261 355.0734702 355.0866982 446.949 412.34 466.901 45 26 47163 198666.185 172012.6815 221748.3434 183673.7527 159377.3026 77098.77488 80692.2285 79323.98294 81697.98969 99577.50019 98771.08517 129594.3475 145855.3477 82992.84444 56037.48533 69117.82488 126962.8412 47764.86176 38886.46545 165339.3791 75627.89982 43862.21053 45112.40416 44583.29409 55115.6275 78688.88896 [432][M]- 72 13 124 TRUE FALSE 0 0 1 2 Tetracenomycin;Fridamycin C12372;C12451 0 - - 0 - - - - - -
M357T426 2.363183383 0.00095353 0.002164502 0.023371871 0.031479303 1 1 1 1.228807168 Vv:V_S 0.107090965 0.037539688 up 5559 M357T426 357.1006734 357.0991529 357.1014057 425.6105 416.885 434.691 30 26 280647 172675.1605 220452.0761 243334.6876 315892.208 161203.6636 120914.7117 315053.3951 317558.1547 386882.2701 340978.9053 366645.0082 347118.073 301559.0248 354664.3877 80246.47623 73733.5 87860.36928 77914.12071 35644.47912 109720.971 674486.5161 364508.3684 886572.162 305230.5667 1227566.512 1270052.511 [436][M]- [M+Cl+NH3]- 305.114 80 16 1075 TRUE FALSE 1 score{1}adduct{(M+Na-2H)-}name{Berberine}labid{S0390} 0 1 3 Gardenin;Chryso-obtusin;Cellobionate C15109;C17669;C20888 4 dalnigrein;3,7,3',4'-tetramethylquercetin;gardenin B;deacetoxycephalosporin C CPD-9716;CPD-14852;CPD-15474;DEACETOXYCEPHALOSPORIN-C 1 Berberine HMDB03409 Alkaloids and derivatives C00757 2086-83-1 2353
M358T331 0.455431762 0.003323235 0.008658009 0.041988419 0.061815982 0.944444444 0.75 1 1.459956876 Vv:V_S 0.41081235 0.091748871 down 5593 M358T331 358.1936723 358.1916885 358.198112 331.132 328.414 334.834 17 17 5126 5885.527668 4483.531494 3548.629129 5034.756536 2264.542773 5794.21727 9977.4271 7953.133929 7771.477413 4120.026923 6011.075133 4338.582364 2968.068333 6355.202286 5500.978462 5203.219357 9983.96 4440.635156 2144.699036 7332.48425 11461.912 15990.84909 3559.958525 8981.833824 7121.465526 6787.874533 6 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M360T325_2 0.400306148 0.001699843 0.002164502 0.030562328 0.031479303 1 1 1 1.626215319 Vv:V_S 0.359844053 0.101617487 down 5640 M360T325_2 360.1927707 360.1895169 360.1957896 325.057 308.919 329.489 27 23 6076 9873.323818 5655.59743 6392.048937 7686.596632 12731.41305 8118.424081 18111.51483 17016.97525 9306.01 12492.23151 15832.22407 9559.418667 6330.893333 15844.46784 6253.069286 11969.02276 11007.54141 10782.14164 8395.926 6875.614583 28110.88485 26108.86412 8757.872591 13687.0473 19538.96 20472.26728 [440][M+1]- 37 0 0 FALSE FALSE 0 0 1 1 Formoterol C07805 0 - - 0 - - - - - -
M361T41_3 0.256390516 0.004426886 0.004329004 0.048752619 0.042258816 0.972222222 0.833333333 1 1.979923686 Vv:V_S 0.208332202 0.203451746 down 5663 M361T41_3 361.1605855 361.1569415 361.1690578 41.39 31.112 43.678 17 17 5710 345.056 575.3825 1962.124117 860.2189091 1506.185591 1630.349564 2414.312727 4359.891815 3782.829167 3024.7104 4159.297118 3579.892786 3699.965533 4860.722 8703.135501 6147.898267 8918.487857 1781.051516 1829.289316 3779.415057 10544.56842 12392.29786 7619.350667 12357.81731 5782.038385 7925.135714 25 1 95 TRUE TRUE 0 0 1 2 DU;Thyrotropin-releasing C11709;C03958 0 - - 0 - - - - - -
M363T465 3.177217874 0.000446604 0.002164502 0.015277756 0.031479303 1 1 1 1.569284134 Vv:V_S 0.449003206 0.071601409 up 5692 M363T465 363.0743004 363.0719468 363.0777871 465.382 452.381 473.571 13 13 4784 4288.608822 4502.857333 2744.018667 5207.251111 4813.728582 7870.986659 6620.699382 4641.506491 5572.943167 3708.716667 4758.585 14199.95379 10026.69877 5567.374118 2680.081771 2330.006893 1809.650126 3686.87825 1395.890614 1860.467767 23768.752 1999.46884 638.4554901 946.3209534 1522.549719 2936.823 [M-H+CH3CN]- 323.051 9 2 71 TRUE TRUE 0 0 1 5 Clomeprop;Pirinixic;CMP;Cytidine;3'-CMP C18531;C15617;C00055;C03104;C05822 3 cytidine-3'-monophosphate;cytidine 2'-monophosphate;CMP CPD-3711;CPD-3710;CMP 0 - - - - - -
M364T189 4.315961053 5.71E-05 0.002164502 0.006671108 0.031479303 1 1 1 2.387450755 Vv:V_S 0.268022877 3.75E-08 up 5715 M364T189 364.1040771 364.1008286 364.1098728 189.394 176.377 193.91 23 23 1541 7664.860257 8394.385138 8532.674229 8048.604483 5553.443 7578.847656 3959.6665 6114.59993 4475.511595 3574.899875 3363.284842 6817.00363 5902.831667 7344.425132 2249.754286 2510.631923 3027.166667 2689.02688 1975.5279 4348.451591 9492.723469 8720.329048 7996.889165 3057.811071 7200.422528 7539.391 53 0 0 FALSE FALSE 0 0 1 2 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 C19591;C19592 0 - - 0 - - - - - -
M364T229 3.490497835 0.003160249 0.008658009 0.040627286 0.061815982 0.944444444 0.777777778 1 1.53337579 Vv:V_S 0.180130753 0.153621653 up 5712 M364T229 364.0894643 364.087926 364.0943644 228.678 227.337 233.943 17 17 12986 7874.301553 1551.722727 9416.024483 10268.63005 7226.003592 7243.259998 31470.17824 18852.75 32005.86265 25795.98715 27664.62632 30302.37474 34483.42 39655.43195 3092.509232 1866.922778 2092.427091 1644.161389 828.5838713 5012.267681 30442.68 6124.980245 6778.181176 7382.621485 7737.843556 11087.55559 14 3 53 TRUE TRUE 0 0 1 1 Doxefazepam C19413 1 3'-azido-3'-deoxythymidine 5'-phosphate CPD-12546 0 - - - - - -
M364T33 0.246831517 0.000424541 0.002164502 0.015048537 0.031479303 1 1 1 1.872042458 Vv:V_S 0.291676373 0.28276014 down 5707 M364T33 364.0249084 364.0215475 364.034834 33.3625 29.153 42.833 14 14 3076 1097.1105 931.4671745 1150 728.456374 749.4933333 1407.4625 2381.28 864.5805 1990.989299 1688.951733 1438.346667 1550.736767 1433.399 2018.593333 5968.375 2635.52 8977.454286 3018.831152 1580.521149 4854.631592 1587.8096 205.1338606 2062.845345 3878.513409 832.5480688 1407.481345 [444][M+1]- 5 0 0 FALSE FALSE 0 0 1 0 - - 1 chloramphenicol 3-acetate CHLORAMPHENICOL-3-ACETATE 0 - - - - - -
M365T449 2.415695985 0.001427321 0.004329004 0.028005392 0.042258816 0.972222222 0.833333333 1 1.556105092 Vv:V_S 0.269882492 0.229411586 up 5729 M365T449 365.0496553 365.0480676 365.0512149 448.681 445.511 451.391 18 18 9911 23767.66579 20248.77657 16655.37048 12284.4975 23182.6605 40322.6429 17786.14278 16782.37225 29611.72553 14664.59171 30327.84635 32486.18482 32373.01965 31575.2524 14051.02269 10546.4569 16189.24895 7803.169043 6781.828308 12749.8846 12977.1078 17622.28688 30142.30496 22639.6215 40210.78966 36548.89395 39 5 34 TRUE FALSE 1 score{0.9058}adduct{(M+Na-2H)-}name{Thiamine monophosphate}labid{L0064} 0 1 1 1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide C04734 1 5-formamido-1-(5-phospho-D-ribosyl)-imidazole-4-carboxamide PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE 1 Thiamine monophosphate HMDB02666 Organoheterocyclic compounds C01081 495-23-8 3382778
M366T229 2.947759958 0.001855483 0.002164502 0.031395573 0.031479303 1 1 1 1.433274535 Vv:V_S 0.139095845 0.083846059 up 5760 M366T229 366.0894501 366.0844548 366.0912541 229.274 227.492 231.877 15 15 6493 2971.520523 3612.886034 4415.497076 6001.294167 2283.649917 3537.36 16848.92505 14528.52941 15786.42678 12749.7389 16115.18118 19456.61667 20262.45882 22074.41885 1913.163145 1202.984729 2326.568573 2221.821638 780.914856 631.332 19052.96 9982.627822 5550.914118 3446.249231 5516.977125 3087.236063 [M-H]- 367.102 [2M-H]- 367.102 128 0 0 FALSE FALSE 0 0 1 4 Bicuculline;Capnoidine;Bicuculline;Capnoidine C09364;C09372;C09364;C09372 0 - - 0 - - - - - -
M366T253 6.665500278 0.000120519 0.002164502 0.009117737 0.031479303 1 1 1 2.510320059 Vv:V_S 0.827880707 1.19E-07 up 5762 M366T253 366.1052495 366.1036455 366.1068898 253.498 244.937 258.407 21 20 15037 91322.32183 232122.1579 118522.0303 46723.46914 131491.7147 124939.4129 261094.7081 103498.2902 29765.8725 124035.0011 90880.291 74746.51663 326267.1291 13770.675 72283.59612 100299.5458 123470.4419 84092.86786 120127.6825 107267.251 66276.98625 91655.07484 147492.3233 95142.88638 175284.4959 76736.46493 48 8 2916 TRUE TRUE 0 0 1 1 16alpha-Bromo-17beta-estradiol C14731 0 - - 0 - - - - - -
M366T400_1 3.401999112 4.80E-05 0.002164502 0.006217088 0.031479303 1 1 1 1.801495624 Vv:V_S 0.154256199 0.151935957 up 5764 M366T400_1 366.1064223 366.1043998 366.1095497 400.099 387.334 407.083 17 16 16870 143813.912 101283.2467 128254.5155 61164.06787 72673.63546 104217.2458 27030.10844 27324.76428 20779.15024 27765.70444 23695.15539 21392.61579 32655.75187 23860.65642 24593.17624 27707.43333 29604.03323 41929.4528 30077.02667 25970.29402 40902.24762 26094.60867 20801.27892 57219.33956 14707.65275 24834.90635 [M-H+NH3]- 350.094 22 2 73 TRUE FALSE 0 0 1 2 Penicillin;Penicillin C08126;C17404 0 - - 0 - - - - - -
M367T195 5.119670064 0.000175735 0.002164502 0.010562059 0.031479303 1 1 1 2.23608327 Vv:V_S 0.151892404 0.099871143 up 5795 M367T195 367.1571982 367.1497154 367.1582309 195.266 162.942 203.763 37 26 25163 81233.93187 47099.55363 107268.8592 105145.1176 42081.33762 104689.4697 31473.64741 39950.7847 31655.96032 33128.44957 41418.12773 50494.91769 52241.8355 41788.10808 20136.88254 18767.28704 30700.51746 14682.38885 4283.488 26863.66823 35670.3301 28078.91195 2446.040222 38897.45 23694.02632 23461.64922 [455][M]- 121 13 62 TRUE FALSE 0 0 1 3 4,4-Bis[4-(acetyloxy)phenyl]3-hexanone;Dehydroepiandrosterone;Lomefloxacin C15145;C04555;C07078 0 - - 0 - - - - - -
M367T450 2.562045324 0.00041997 0.004329004 0.015048537 0.042258816 0.972222222 0.833333333 1 1.060214037 Vv:V_S 0.107123001 0.076796237 up 5785 M367T450 367.0481635 367.0473745 367.049081 450.384 447.598 452.6 13 13 40672 81986.31134 52678.602 104391.7414 61971.57187 96039.83224 133887.908 8068.903076 6774.135913 8717.776869 6620.435464 7292.781672 7484.674683 7330.8375 8409.953846 28801.33333 26307.18125 40326.53092 58486.46093 19575.76356 34339.7691 4374.934 6272.066574 6449.181085 6482.494858 8144.831635 7407.974826 82 13 88 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M368T196 3.985968419 0.000729033 0.002164502 0.020268665 0.031479303 1 1 1 2.217147484 Vv:V_S 0.133290157 0.056107987 up 5814 M368T196 368.160245 368.1587511 368.1615155 196.257 177.34 203.763 26 22 4529 16846.47224 8595.3872 20143.87337 20050.34778 8197.219882 24832.5046 6457.470107 7492.245828 6758.010519 7567.089563 7419.101036 9411.821682 10773.97694 9503.955222 5409.495778 6378.428475 7618.322045 3640.161438 1078.138385 5521.110042 7475.048 8353.006013 4305.284593 15433.4821 6579.356506 5629.404 [455][M+1]- 121 0 0 FALSE FALSE 0 0 1 2 Epanolol;Estra-1,3,5(10)-triene-3,17beta-diol C11773;C15424 1 feruloylserotonin CPD-8935 0 - - - - - -
M369T364 2.960218372 0.004598721 0.008658009 0.049921464 0.061815982 0.944444444 0.75 1 1.791983083 Vv:V_S 0.127653424 0.113310214 up 5830 M369T364 369.0403776 369.0382525 369.0421469 364.051 354.436 377.237 32 23 12986 33155.83644 46433.54459 37505.59563 13839.77793 22759.94957 34484.652 24249.52286 30498.32421 27557.62286 28138.9176 34084.0071 29522.815 26333.01 28103.51638 20533.57554 4054.063416 18257.29015 11688.94804 4562.558951 9202.4104 13803.69214 22552.44162 8156.068615 11782.85193 14483.34286 9471.66 [M-H]- 370.043 [2M-H]- 370.043 110 6 152 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M369T42 3.507158312 0.00282908 0.008658009 0.038377937 0.061815982 0.944444444 0.763194444 1 2.197282362 Vv:V_S 0.33045465 3.62E-08 up 5841 M369T42 369.1194959 369.1139463 369.1269115 41.957 33.451 42.833 14 14 2745 3836.2675 1641.315833 4730.812235 3081.794063 3717.5385 3117.567895 2399.749634 4041.562227 3190.982794 3643.560266 2731.907316 1632.54 4763.519142 2280.091731 1133.967705 1419.206415 2859.493267 1064.181417 1115.042254 3032.091797 10255.03385 10855.16444 4106.502231 4405.289333 3348.589 4925.46 25 5 83 TRUE TRUE 0 0 1 0 - - 1 sinapaldehyde glucoside CPD-79 0 - - - - - -
M370T364 2.682808546 4.84E-06 0.002164502 0.002730403 0.031479303 1 1 1 1.509461136 Vv:V_S 0.373003691 1.06E-07 up 5854 M370T364 370.0433935 370.0402872 370.0457173 363.577 357.454 372.949 14 14 2050 10224.02506 7302.138308 6098.200263 5516.875926 4744.74 6008.98612 3401.45 4111.133486 6396.390216 8182.9923 5723.603715 3353.214286 4719 3691.438333 3413.379673 3613.686304 3829.449417 2894.035405 3164.270267 3150.338143 3401.467143 3588.34 842.4199219 2990.5038 1674.361191 2813.454224 127 0 0 FALSE FALSE 0 0 1 1 Sipatrigine C13852 0 - - 0 - - - - - -
M371T287_2 0.245066845 0.000229833 0.004329004 0.011873686 0.042258816 0.972222222 0.833333333 1 2.266520054 Vv:V_S 0.115463208 2.71E-09 down 5884 M371T287_2 371.1308857 371.1299296 371.1316123 287.3325 276.102 299.173 26 26 153622 54983.47105 82116.58463 103305.1174 68610.69167 60140.02235 184294.1186 267229.4685 218689.8552 225410.9305 230233.0188 241596.1468 241176.953 201680.8491 226424.6975 285508.9445 314014.578 437885.5704 244221.0595 103813.2368 644176.3879 140854.2825 127668.032 117564.097 64055.39752 188334.5043 226010.5684 [466][M]- 50 9 332 TRUE FALSE 0 0 1 0 - - 1 5-(methylthio)pentyldesulfoglucosinolate CPDQT-285 0 - - - - - -
M372T287 0.334406194 0.001610461 0.004329004 0.029814361 0.042258816 0.972222222 0.859722222 1 1.818614975 Vv:V_S 0.181161162 0.149361906 down 5904 M372T287 372.1341216 372.1326513 372.1361368 286.9975 276.882 299.173 26 26 30769 16957.93617 24781.39819 25173.19278 13366.905 15780.41857 41527.5475 61604.30842 47369.82105 51508.28525 50661.48533 69341.50341 50989.69105 44801.41035 51052.76 56108.89721 77024.046 85367.14024 48018.15333 22895.3945 135201.0631 28604.94471 31421.72765 27649.42581 13878.44021 44625.65818 83995.42377 [466][M+1]- 50 1 153 TRUE TRUE 0 0 1 1 Prochlorperazine C07403 0 - - 0 - - - - - -
M373T220 5.598518822 0.002172069 0.004329004 0.034032734 0.042258816 0.972222222 0.833333333 1 2.105222659 Vv:V_S 0.177196611 0.111911551 up 5924 M373T220 373.1100887 373.1087266 373.1112324 219.858 212.537 224.202 19 19 19017 25397.17005 27362.79571 118619.597 17311.32689 21422.01587 53025.42969 44416.25783 40080.69228 58620.10494 47301.2184 47959.58145 71383.81258 65598.4213 72003.19673 7728.1815 4868.41725 12539.2005 8346.851429 2152.182359 22517.26733 168596.584 165154.836 130825.2029 122093.9592 114352.8999 139463.6959 [474][M]- 49 17 150 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M374T220 3.895653364 0.003658187 0.002164502 0.043742573 0.031479303 1 1 1 1.735104479 Vv:V_S 0.323364909 0.205104506 up 5946 M374T220 374.1132603 374.1128215 374.1141471 219.971 212.537 224.922 17 17 4038 9173.455974 6138.623 20234.04905 3880.992077 3782.463905 10908.24193 11103.64884 10429.86117 9591.484167 11326.13117 10803.92499 22923.86413 14638.79588 21272.29821 3409.077671 2796.236305 2808.487571 2840.995834 1191.607093 4810.399333 48051.2725 34196.34548 30768.95733 28015.26848 26867.6262 35298.33498 [474][M+1]- 49 0 0 FALSE FALSE 0 0 1 2 N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole;Pantetheine C04778;C01134 2 α-ribazole 5'-phosphate;4'-phosphopantetheine ALPHA-RIBAZOLE-5-P;PANTETHEINE-P 0 - - - - - -
M374T318_1 0.227151731 0.001627805 0.004329004 0.0299943 0.042258816 0.972222222 0.859722222 1 2.162728598 Vv:V_S 0.422772979 4.41E-08 down 5942 M374T318_1 374.0293543 374.0250776 374.0399046 318.3075 304.653 327.943 14 13 2392 7965.350935 2503.511724 5456.584961 4565.298125 4534.183571 7997.712891 7945.878639 6761.994965 3660.5385 4139.985056 8062.10499 7503.495093 2094.4484 4359.0534 5835.680906 4561.878222 5012.895 1842.716 6279.88797 6930.078323 6427.230188 4137.1626 7651.571429 4643.405361 3393.079712 7215.086375 12 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M374T45 0.42710771 0.003309416 0.002164502 0.041929925 0.031479303 1 1 1 1.484037886 Vv:V_S 0.303395811 0.293334132 down 5954 M374T45 374.2083187 374.2049151 374.2155921 44.8 30.628 47.437 15 14 3711 1872.858513 1841.887707 753.3133077 1148.42064 1194.834286 2376.988572 2566.777025 1524.8885 3485.384161 1873.958265 3144.78954 2011.1775 3287.290779 1866.651429 5721.637 2314.11125 4913.19413 3183.326488 3040.910932 2664.543 5720.5719 6079.699989 5813.715391 6084.161017 6968.505426 7457.352467 25 0 0 FALSE FALSE 0 0 1 1 Gelsemicine C09203 0 - - 0 - - - - - -
M375T181 0.265371474 2.92E-05 0.002164502 0.004880674 0.031479303 1 1 1 1.597110821 Vv:V_S 0.183725775 1.35E-08 down 5965 M375T181 375.0445587 375.0431916 375.0463572 180.957 177.153 190.946 13 13 7336 3997.547119 2759.917695 3533.150843 2773.053864 2601.89327 4242.956253 6588.19125 7327.6775 7064.510191 6312.413333 8595.403152 9598.889375 5241.810167 8540.142 6290.24379 5347.157412 6899.203097 4115.221875 6995.569354 6437.777813 14775.45687 25916.04986 55678.19125 40616.65911 79878.60492 63863.04138 79 2 97 TRUE TRUE 0 0 1 3 Mannomustine;dTDP-glucose;dTDP-galactose C19441;C00842;C02097 1 dTDP-α-D-glucose DTDP-D-GLUCOSE 0 - - - - - -
M375T206 6.180397185 0.001395067 0.002164502 0.027868403 0.031479303 1 1 1 2.239744022 Vv:V_S 0.271378576 0.045129228 up 5969 M375T206 375.0898491 375.0843101 375.0909982 205.6805 197.938 210.615 18 18 8046 8255.508941 29878.51453 14475.46965 7117.895556 13279.57658 15534.88026 4930.956 3693.893571 5014.486172 2681.574 2915.747692 5891.091136 3556.909286 3358.843333 1792.265444 2509.195146 3156.721222 4437.927 1070.625 4485.679545 25381.06735 17688.64269 11440.94521 9087.073682 8473.717832 13714.76196 118 1 36 TRUE FALSE 0 0 1 7 Resistomycin;Temoporfin;Apigenin;Neoschaftoside;Schaftoside;Isovitexin;Glucofrangulin C12080;C11730;C04858;C10110;C10181;C16491;C16803 4 malonyl-furaneol glucopyranoside;isovitexin 2''-O-arabinoside;apigenin 7-O-[β-D-apiosyl-(1→2)-β-D-glucoside];isovitexin-7-O-xyloside CPD-17454;CPD-18156;7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU;CPD-10349 0 - - - - - -
M375T330_1 0.165455828 9.21E-05 0.002164502 0.007773967 0.031479303 1 1 1 2.258464813 Vv:V_S 0.410069799 9.73E-09 down 5968 M375T330_1 375.0821528 375.078913 375.0895413 329.92 302.098 334.505 28 26 26091 10457.30304 10659.96663 12055.56829 10760.1717 8123.692227 17489.55696 35877.20104 30199.83231 21437.416 20112.48717 27419.0609 20768.55379 6449.394824 21114.62545 21784.686 15922.081 55238.78933 18868.1481 4072.4827 22651.1935 27335.09753 75161.98438 40097.883 42628.10775 74324.27747 61845.18889 [478][M]- 6 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M376T262 3.109623202 0.002887628 0.008658009 0.038849425 0.061815982 0.944444444 0.75 1 1.573263863 Vv:V_S 0.691971176 7.53E-09 up 5988 M376T262 376.1292017 376.1257538 376.138456 261.713 253.369 286.485 13 13 2734 6227.308462 9902.263881 13441.5343 11509.89591 12044.0708 17452.67613 4154.666667 4128.048375 5635.286875 6914.66268 7168.618722 18901.07734 17554.14663 2289.66 7236.775618 8114.212117 15145.92534 4258.364938 6184.01617 8460.493313 23893.53022 14540.813 30332.5555 15159.82696 21772.39362 30702.41093 [M+Cl]- 341.162 52 0 0 FALSE FALSE 0 0 1 6 Isocorypalmine;Naltrexone;Caseadine;Cularine;Isocorydine;(+/-)-Pavine C04118;C07253;C09377;C09411;C09549;C20771 2 dihydropapaverine;S-tetrahydrocolumbamine CPD-15800;S-TETRAHYDROCOLUMBAMINE 0 - - - - - -
M376T43 0.425765052 7.98E-05 0.002164502 0.00756016 0.031479303 1 1 1 1.769366063 Vv:V_S 0.143222391 2.46E-08 down 5993 M376T43 376.2199089 376.2165475 376.2217913 43.11 42.206 46.067 26 26 4443 4019.181955 1652.319861 2382.676412 3548.160313 4215.378261 3107.553069 5158.575053 5237.729938 5767.490667 4255.604 4689.505438 7142.389 5848.597833 6985.674 9678.310278 6780.735 9551.931095 4402.673714 3821.358529 7089.5959 6455.812 8437.017375 7669.244444 6355.16085 12726.78225 7329.674667 [M-H+CH3CN]- 336.195 25 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M378T497 0.280061259 0.000408804 0.004329004 0.015048537 0.042258816 0.972222222 0.833333333 1 2.294267344 Vv:V_S 0.913950677 1.97E-07 down 6023 M378T497 378.0694161 378.0677042 378.0704138 497.188 487.501 516.818 19 13 6493 41377.96881 66034.36062 42540.08239 34698.07223 27663.7062 20468.12252 24130.80334 28687.3425 23355.82015 69949.72479 135422.4559 29191.19357 17652.78696 30483.92008 23563.61132 15110.572 29782.62354 25213.74508 25642.57083 32598.99263 14288.44667 26721.2688 19221.5877 26160.66462 18496.62261 21280.14908 105 4 20 FALSE FALSE 0 0 1 1 NS C13833 0 - - 0 - - - - - -
M379T192 4.614285886 0.00070974 0.004329004 0.020087182 0.042258816 0.972222222 0.874305556 1 2.004856137 Vv:V_S 0.187273495 0.075214211 up 6064 M379T192 379.1569026 379.1553001 379.1582902 191.869 173.616 197.28 35 26 26489 51964.49667 97096.17326 229888.7274 139203.3956 184198.8955 101764.824 36588.84071 38023.79948 40116.423 37536.88745 34104.82989 56272.2 57740.41714 59722.26138 46324.11057 18961.20626 71071.72638 36554.05989 12909.44954 33783.69191 13949.28725 15147.70047 42626.37623 33818.19733 33714.85703 20549.38243 [485][M]- 142 17 60 TRUE FALSE 0 0 1 2 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol;Scarlet C15050;C19520 1 (E)-1-(glycylcystein-S-yl)-9-(methylthio)-nonylhydroximate CPD-12406 0 - - - - - -
M379T217 0.314135394 0.000822174 0.002164502 0.021562893 0.031479303 1 1 1 1.440777358 Vv:V_S 0.315352658 3.04E-08 down 6038 M379T217 378.8789801 378.8772885 378.8844675 216.565 212.504 226.098 17 16 2337 542.1554545 312.6989648 846.0342407 1272.775143 944.4133333 1183.577576 2026.129625 3548.62675 2508.935 1794.807692 2443.241922 3301.695 1565.949576 1895.66825 1856.412126 2198.888969 1576.580654 839.7631009 495.0781169 1180.448457 6698.261684 5461.062533 11439.78624 2528.825 6373.18 8265.1184 71 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M379T325 0.236186753 0.003953363 0.004329004 0.045608588 0.042258816 0.972222222 0.833333333 1 2.244539662 Vv:V_S 0.598892521 1.32E-07 down 6070 M379T325 379.229267 379.2260842 379.2315335 324.989 305.641 336.881 34 25 5810 10318.10526 8905.340842 23834.9505 3412.908333 12540.48967 20685.01229 27676.17827 13391.24143 15211.42763 33214.374 49310.62798 14132.396 13591.04806 15853.6812 38448.62292 13921.59789 22724.93478 24513.33343 5865.854885 21734.66158 12513.78909 8269.217647 28438.64161 4155.8625 30994.63053 34210.10681 [M+CH3COO]- 320.221 37 0 0 FALSE FALSE 0 0 1 0 - - 1 decylglucoside CPD-13471 0 - - - - - -
M380T192 6.977440821 2.28E-05 0.002164502 0.004492258 0.031479303 1 1 1 2.654348355 Vv:V_S 0.18333024 0.06830503 up 6086 M380T192 380.1606208 380.1584785 380.1655147 191.8285 173.616 206.658 34 25 5158 19740.5872 22300.15147 42069.0336 26527.14225 34635.44154 18384.76882 7326.70081 8862.861429 8128.688217 7648.362952 7575.458857 13017.8113 12550.24514 9268.726762 6475.096522 4352.762778 7494.832737 5360.882769 3105.393375 5206.267895 5447.658579 5560.826034 8732.16678 5117.043619 8228.726217 5089.290189 [485][M+1]- 142 0 0 FALSE FALSE 0 0 1 3 O-beta-D-Glucosylzeatin;O-beta-D-Glucopyranosyl-cis-zeatin;trans-Zeatin-7-beta-D-glucoside C03423;C15546;C16443 6 cis-zeatin-9-N-glucoside;trans-zeatin-O-glucoside;trans-zeatin-9-N-glucoside;trans-zeatin-7-N-glucoside;cis-zeatin-7-N-glucoside;cis-zeatin-O-glucoside CPD-4619;CPD-4614;CPD-4613;CPD-4612;CPD-4618;CPD-4620 0 - - - - - -
M380T215 3.484079148 8.89E-05 0.002164502 0.007615597 0.031479303 1 1 1 2.076236584 Vv:V_S 0.313762724 0.144991685 up 6079 M380T215 380.0992909 380.0967129 380.1068808 215.311 209.427 222.838 19 18 2291 8342.075176 2379.813333 5150.0085 2710.731538 3729.3905 8831.97025 3871.31112 4105.505143 2253.034286 2775.003937 2228.824286 5606.005787 4476.494167 2669.445714 2184.792241 2109.981346 2919.64153 1618.934611 1113.671154 3522.621711 8221.3092 5030.150167 6719.326519 5898.838555 5555.002154 9588.637045 [M-H+CH3CN]- 340.082 71 2 15 FALSE FALSE 0 0 1 4 Daphnin;Sinapoyl;Cichoriin;Esculin C01421;C02887;C09206;C09264 10 3-O-β-D-glucosyl-daphnetin;4-O- β -D-glucosyl-daphnetin;esculin;3-O-β-D-glucosyl-esculetin;daphnetin-8-glucoside;4-O-β-D-glucosyl-esculetin;esculin;daphnin;sinapoyl-(S)-malate;cichoriin CPD-14434;CPD-14431;CPD-14461;CPD-14455;CPD-14428;CPD-14454;CPD-11682;DAPHNIN;SINAPOYL-S-MALATE;CPD-14429 0 - - - - - -
M381T209 3.593022285 0.000743195 0.002164502 0.020445646 0.031479303 1 1 1 1.843442989 Vv:V_S 0.235607027 1.68E-08 up 6105 M381T209 381.1182971 381.1080021 381.1197523 208.979 191.169 215.885 21 20 5828 20039.69333 5199.445813 17179.3118 5826.978462 16489.92171 10137.21429 3881.591667 4460.7851 4428.021778 3648.288467 4323.734 7796.017378 6554.426667 6477.688 2944.32125 3427.468 3520.000875 3226.934667 1918.368235 6067.194722 784.6686 5847.938468 10444.74322 8357.501544 5978.157959 5146.592358 [M+Cl]- 346.147 86 3 61 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M381T214 3.732683541 0.000315629 0.002164502 0.013531062 0.031479303 1 1 1 1.886354707 Vv:V_S 0.227208021 4.43E-09 up 6114 M381T214 381.172468 381.1710919 381.1734988 214.0365 205.371 219.338 16 15 10594 29411.59594 12922.46049 20920.72394 32718.88306 10012.19987 21254.37699 25595.97148 23351.79832 21226.45333 19704.07633 21219.19153 38377.00029 38610.07096 33604.14142 7853.811962 9560.632926 8461.060954 6905.132102 4171.478873 8511.684175 46432.53371 51139.31832 21694.90606 56630.576 118213.0647 67311.10834 [M-H]- 382.18 [2M-H]- 382.18 71 8 83 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M381T472 2.898956799 0.00025867 0.002164502 0.012391371 0.031479303 1 1 1 1.339900725 Vv:V_S 0.652156481 7.57E-08 up 6093 M381T472 380.9801491 380.9771267 380.9825215 471.87 462.97 479.879 15 15 7518 4239.443604 1637.117844 3596.489555 3835.705979 2543.247789 3708.345568 9238.049259 7184.542857 8962.030333 8578.574919 6991.707273 23905.86 31905.14724 7758.40125 3852.701491 4341.381963 4263.645996 2889.641958 4027.144939 4170.342612 49205.92444 57020.65787 24941.62941 24770.2332 20104.59294 32058.7039 [M-H-H20]- 400.01 131 3 201 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M382T287 0.408697107 0.000330141 0.004329004 0.013600136 0.042258816 0.972222222 0.888888889 1 1.398442071 Vv:V_S 0.245663855 1.86E-08 down 6139 M382T287 382.1309987 382.1280814 382.1340353 286.791 278.462 291.171 15 15 5237 6535.764232 4107.008516 4842.289429 4690.837333 3589.755 3897.310909 7984.665 7309.157727 5538.829231 5979.867158 8596.688842 10191.4145 4823.124562 6356.363933 5473.820618 5255.003685 5075.328684 7349.153428 3281.474083 6728.144748 13463.82369 15209.6505 15283.45404 17491.71478 12535.88444 16665.83703 [M+Cl]- 347.162 50 1 46 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M384T423 3.950434516 0.001032184 0.002164502 0.024168167 0.031479303 1 1 1 1.381456368 Vv:V_S 0.09970072 0.07530701 up 6183 M384T423 384.0828682 384.08053 384.0842557 423.112 414.213 430.902 16 16 26210 10805.05871 2951.655458 5848.729757 2448.098846 3544.723416 8434.622 29059.34882 32974.69091 31667.76906 33317.46 36321.324 35847.07406 30578.22065 30010.51717 1715.760222 1167.939192 2056.080688 1379.298611 478.9717115 2014.484468 122042.889 67911.3073 25981.12286 71345.53167 46226.96668 56427.15815 [490][M+1]- 102 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M384T469 2.147888528 0.002985909 0.008658009 0.039550728 0.061815982 0.944444444 0.777777778 1 1.068075694 Vv:V_S 0.511129548 0.075539275 up 6178 M384T469 383.9927667 383.9902233 383.9983175 469.49 463.538 475.094 17 17 4443 3225.77179 2559.116028 2319.643542 3136.457333 5882.9875 4068.757066 16785.73294 12202.04159 8001.8005 10579.54567 8361.617316 22133.97826 32674.06014 9529.059 7567.524892 4636.037302 2616.428571 5729.683556 3280.840883 3470.027161 33307.15635 41143.40385 20185.85159 6514.39994 17443.56222 24600.74129 100 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M387T147 4.266068937 0.001862704 0.002164502 0.031450118 0.031479303 1 1 1 2.119832474 Vv:V_S 0.528557223 3.31E-08 up 6254 M387T147 387.1252435 387.1186633 387.1263755 146.875 141.644 168.237 15 15 2548 10927.09002 8523.361627 4877.9143 4412.558258 4200.9933 5227.051503 2515.542857 8820.768359 9079.314546 9013.357889 8907.753041 6969.162353 22763.66132 11409.79193 4670.941579 828.444 668.6667273 3018.1668 1675.076391 5556.815252 8375.203941 13056.71019 3385.29375 1248.8064 13646.09362 17227.52032 [M+CH3COO]- 328.11 67 1 37 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M389T174 2.790972575 0.00168178 0.002164502 0.030489046 0.031479303 1 1 1 1.763515902 Vv:V_S 0.191080578 0.136977506 up 6291 M389T174 389.0095562 389.0059694 389.0141901 173.807 156.76 189.799 23 22 2716 14026.41949 4675.51081 5483.410128 6091.927 11744.5747 10643.12348 3932.459116 5782.715 6330.793737 5355.46025 5969.409389 6991.482 9183.013895 6894.3775 6573.42 2499.04628 2844.011 1775.825333 2015.80706 6581.773611 7112.172958 3444.741588 5093.99905 2599.677945 2249.654 7519.266308 [M+Cl]- 354.049 98 1 62 TRUE FALSE 0 0 1 1 Thiodicarb C18423 0 - - 0 - - - - - -
M390T31 0.440036408 0.002577301 0.002164502 0.036660962 0.031479303 1 1 1 1.024000616 Vv:V_S 0.518798012 0.067407395 down 6334 M390T31 390.2354166 390.2315422 390.2377042 30.951 28.91 44.007 28 23 28258 3088.715556 5976 4055.59 3398.597408 5053.0049 2730.5868 3295.099182 1381.75125 1310.698556 3301.949211 2916.889143 1385.332222 1743.821167 5023.086094 6419.848636 4247.02 6765.931 11454.29714 5300.138571 4721.64 15271.253 53980.3618 12512.1 35323.44111 34214.74732 11501.1975 20 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M391T451 1086.371222 0.004354759 0.002164502 0.048608739 0.031479303 1 1 1 4.102673644 Vv:V_S 1.79889176 0.098681682 up 6341 M391T451 390.9806492 390.9783361 390.9885238 451.475 441.928 460.877 21 19 278754 3530.1825 142112.0722 106833.6915 9292.074 124128.8587 394085.8187 8194.348235 10748.749 9540.403125 13288.09033 10053.10069 1567595.699 1677228.487 12830.15189 8992.9632 12569.34991 5147.6061 4140.91 10698.45945 10425.12444 13263.9 14739.24652 2000673.801 12454.97097 7931.0505 17214.26266 [M-H]- 391.984 [2M-H]- 391.984 82 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M391T90 0.298643414 0.002035198 0.002164502 0.033360284 0.031479303 1 1 1 1.574688421 Vv:V_S 0.654219039 1.53E-08 down 6370 M391T90 391.1930433 391.1910669 391.1945168 89.712 78.404 96.398 15 13 8016 3637.972674 1776.754983 2937.520593 1427.621526 1197.664696 2617.035964 14122.97559 27514.854 46347.066 46301.18473 44960.53724 13452.608 14746.57959 6339.915222 5986.188598 3107.226677 5755.322957 3158.203208 2346.581009 5955.191769 13260.04952 16294.49753 30662.38568 34942.16538 40534.3367 29539.83238 [M+Cl]- 356.224 54 11 57 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M392T42_1 2.400850221 0.004369813 0.004329004 0.048656291 0.042258816 0.972222222 0.833333333 1 1.453044814 Vv:V_S 0.334311894 3.74E-06 up 6391 M392T42_1 392.1367465 392.1331821 392.1448885 41.971 36.713 43.248 14 14 6151 2835.42932 2089.135458 2614.740649 1478.878462 1307.582267 2968.041508 3267.681484 4544.188681 4970.958879 3149.7504 2394.64925 6899.469889 7680.782599 5042.930143 3191.407999 1334.44285 2737.309975 2328.411538 2594.248442 2318.81985 5641.226667 10821.95294 11214.86547 7012.496857 5268.2955 11526.02095 [514][M+1]- 25 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M393T150 8.027792748 0.001875382 0.002164502 0.031596364 0.031479303 1 1 1 2.714916399 Vv:V_S 0.699497176 3.32E-07 up 6425 M393T150 393.2050588 393.1971908 393.2087558 150.482 143.301 162.093 17 15 3322 10726.52247 4324.3188 4138.29429 1417.485294 4636.068251 4218.665217 2312.505 3691.0164 7054.311642 9305.267389 2424.62 983.2654545 12320.25743 12335.39888 5425.739533 2346.887111 8048.4856 1911.314647 1392.998919 8143.4815 16381.56408 13159.78519 3667.413308 29129.65994 1982.970256 7525.899126 [M-H]- 394.208 [2M-H]- 394.208 67 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M395T195 12.095128 3.69E-08 0.002164502 0.000290675 0.031479303 1 1 1 2.855695293 Vv:V_S 0.196548622 0.042902946 up 6469 M395T195 395.1881393 395.1860854 395.1890596 195.063 174.483 202.215 34 25 23048 35258.80028 23426.44514 36792.60921 26542.59552 16958.80818 31228.52173 34723.26 32075.09136 37084.29 40061.86755 34933.53936 56130.77118 61659.69409 39082.33615 4737.332935 3323.421429 2588.5899 3511.058727 2626.140914 3142.404192 125339.0003 38772.98216 90447.16509 42809.4935 109811.9127 81425.98557 [524][M]- [M-H]- 396.195 [2M-H]- 396.195 121 16 85 TRUE FALSE 0 0 1 3 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione;Zwittermicin;3beta-Hydroxypregn-5-en-20-one C14638;C15726;C18044 0 - - 0 - - - - - -
M395T228 2.766759778 0.000636514 0.002164502 0.01875091 0.031479303 1 1 1 1.899944315 Vv:V_S 0.207552182 0.193291006 up 6462 M395T228 395.1095348 395.1001994 395.112326 227.64 225.994 236.674 14 14 7489 18069.89756 11628.00663 19698.69372 13560.62372 11813.25635 13763.37344 5364.274 3153.435556 7224.345556 6215.217842 5618.31988 7508.411556 7521.273889 7005.38 8122.075539 3659.799886 4567.010603 5089.395958 3491.771143 12419.14669 11578.22085 8878.932684 10262.241 7850.123478 7618.358368 11587.36905 [510][M+4]- 14 7 354 TRUE TRUE 0 0 1 1 Gonyautoxin C20018 0 - - 0 - - - - - -
M395T247 3.391280255 1.15E-05 0.002164502 0.003358925 0.031479303 1 1 1 2.166390888 Vv:V_S 0.19332367 0.034033183 up 6465 M395T247 395.151442 395.1495617 395.1536102 246.711 242.276 257.433 16 16 4101 22762.05934 16227.99927 25162.13054 22586.77846 17732.49909 30312.59414 12794.28824 12457.57279 14617.95738 10473.33874 10010.92173 17678.55003 19813.22873 12842.30444 7446.866308 11022.66903 11864.39188 12531.58152 6942.212301 16787.88599 20858.23826 40282.24664 10040.80762 16312.94674 11162.145 16233.06477 [M-H+CH3CN]- 355.141 76 1 53 TRUE FALSE 0 0 1 1 Buntanine C10653 0 - - 0 - - - - - -
M395T451 2.840266758 0.000231005 0.004329004 0.011873686 0.042258816 0.972222222 0.833333333 1 1.653454004 Vv:V_S 0.584142152 1.18E-08 up 6445 M395T451 394.959054 394.9541181 394.9607482 451.006 446.915 460.17 15 15 7177 7078.315894 6076.123789 7161.432495 7428.970871 4049.434692 11283.42214 6517.636611 6576.636364 8570.76 12798.40033 13298.33571 22766.51765 35756.59333 15625.87765 4232.25894 4687.624567 7555.528234 5520.500854 3794.103792 4505.515177 20177.47935 18778.73979 18575.0979 26256.19238 13559.68 18385.47 [M+Cl]- 359.992 82 1 74 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M395T504 0.377573815 0.000680382 0.002164502 0.019466357 0.031479303 1 1 1 1.118174186 Vv:V_S 0.782139696 0.256326896 down 6453 M395T504 395.0248156 395.0175143 395.0262299 503.993 499.433 513.372 16 15 26220 9044.211128 14720.84032 16233.46767 9034.662463 7377.521545 7101.661011 33130.56522 52017.084 50516.877 180788.1919 126814.03 55710.62286 20911.4215 52841.90791 3944.049946 6949.583035 6586.196235 7118.396534 6103.213454 8793.917675 38305.16375 98625.10869 32842.59957 135009.0106 90170.93995 42137.66118 [M+CH3COO]- 336.008 105 12 152 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M396T196 4.801159526 2.49E-05 0.002164502 0.00455835 0.031479303 1 1 1 2.105313824 Vv:V_S 0.191703961 0.059453497 up 6487 M396T196 396.1918748 396.1905659 396.1929057 195.62 181.437 201.643 23 20 4970 7908.464538 4837.400448 6892.01456 5410.53313 4129.567853 6650.269778 7550 7741.535276 7788.3 8185.154435 7962.309955 14068.18356 10968.47219 8733.33945 2067.419522 2346.683176 1482.72322 1113.620171 576.375 1219.742715 29647.59343 8296.006875 23184.93823 12442.89258 24505.542 18350.52559 [524][M+1]- 121 0 0 FALSE FALSE 0 0 1 2 Tridihexethyl;Vomicine C11761;C09255 0 - - 0 - - - - - -
M398T310 0.384438965 0.003165293 0.002164502 0.040627286 0.031479303 1 1 1 1.462143456 Vv:V_S 0.399902229 2.15E-07 down 6519 M398T310 398.1782881 398.17013 398.1823778 310.205 287.517 323.076 33 25 7860 11577.17143 12720.40421 23939.27433 16754.05333 22531.99339 22325.04834 26141.81354 29639.4 16939.2265 12821.12 24312.94579 36018.23407 13695.61931 13269.735 17522.24105 27592.84298 14761.2855 10302.59 5392.1575 22851.05794 35510.97525 39992.76908 15703.72106 23502.86455 24596.3871 28279.95278 36 0 0 FALSE FALSE 0 0 1 1 Furathiocarb C18650 0 - - 0 - - - - - -
M405T189 8.174274471 0.0008646 0.002164502 0.022158533 0.031479303 1 1 1 2.644092735 Vv:V_S 0.339993259 0.067504486 up 6678 M405T189 405.1308654 405.1273649 405.133181 189.1935 173.799 199.333 20 20 6945 8924.884969 9820.988813 7693.026517 55182.74525 8889.742414 16639.214 8453.152474 6405 7707.036486 5903.549 6467.757303 11513.61278 16797.34386 8535.024 3531.874947 2729.934941 6276.948111 2546.97041 2183.194369 7527.733506 23121.07417 19357.43516 12810.96104 15340.259 13525.65849 3502.467333 [535][M+4]- 53 2 30 TRUE FALSE 0 0 1 0 - - 1 adenosine 5'-propyl phosphate CPD-9429 0 - - - - - -
M405T256 0.296369472 7.30E-06 0.002164502 0.002872825 0.031479303 1 1 1 2.125172713 Vv:V_S 0.520545429 0.266523555 down 6687 M405T256 405.2094788 405.2073866 405.2111897 256.0365 241.909 271.057 42 24 5126 13011.2268 11157.73195 14382.14055 18115.04329 12307.30847 12791.76265 20020.41038 50190.78232 26414.37033 51191.43855 63765.1545 20947.29831 22449.96225 71911.78122 23037.90856 26346.3858 24854.56 16118.98017 12679.921 26657.31111 29736.21575 83856.48211 19593.2 39070.10924 34931.127 76812.41046 [M-H+CH3CN]- 365.191 95 2 394 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M405T331 0.423738832 0.001536804 0.004329004 0.028996574 0.042258816 0.972222222 0.833333333 1 1.806231944 Vv:V_S 0.166327667 0.100048717 down 6673 M405T331 405.0815021 405.0802133 405.0852517 330.787 316.098 336.881 28 26 9227 18582.08727 6619.887267 14768.7764 9822.373846 11500.85183 23471.72667 26007.90247 26770.37269 23849.53416 23264.82784 20932.22747 23065.01945 17454.15183 23953.06588 36205.97667 21857.42916 44640.96916 30226.245 19358.97118 38844.2535 24193.855 24745.17226 27228.86324 39813.44573 28908.6255 25723.31563 [M+Cl+NH3]- 353.095 6 2 85 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M405T340 0.483189311 3.05E-05 0.002164502 0.004992748 0.031479303 1 1 1 1.628710785 Vv:V_S 0.22137305 3.73E-08 down 6669 M405T340 405.0151629 405.0122896 405.0181638 340.451 336.912 345.508 20 20 1504 2932.356725 3148.437897 2839.833118 2710.705263 3066.142993 3676.746472 2665.863529 4087.5794 5663.564366 3991.609286 4504.069474 5785.72 3749.003333 4485.918421 3811.0014 4153.398667 6323.663714 4466.9615 3560.537091 4310.525467 5239.918889 6961.896944 4875.61025 5300.581579 6594.136 5763.145268 167 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M406T370 4.169997164 2.37E-05 0.002164502 0.004549075 0.031479303 1 1 1 1.835410387 Vv:V_S 0.266285004 0.071516267 up 6703 M406T370 406.1614204 406.1576387 406.1636306 370.3475 364.956 373.06 16 16 4603 15386.26731 7918.566667 12817.5635 10648.28879 4949.603077 10675.9245 2937.95 4355.67 6995.58269 4229.568 4219.908583 5142.168231 6586.355838 6885.026855 3343.182464 2460.436667 5076.464252 3246.403789 2130.170209 4517.702333 2035.657286 2238.115387 2515.462443 642.242327 3327.262915 1606.658862 [M-H]- 407.174 [2M-H]- 407.174 87 2 84 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M409T188 5.350710668 0.001502009 0.002164502 0.028614544 0.031479303 1 1 1 1.681258788 Vv:V_S 0.312384504 0.196568025 up 6774 M409T188 409.2038636 409.202276 409.2051014 187.762 177.729 194.57 13 13 14012 14090.59345 3915.617833 9566.172 2867.605286 3149.324444 3282.773779 20836.38133 14083.41509 13871.88306 23115.52688 14199.89218 33083.821 33724.91294 26542.47773 1305.288243 1708.575035 1914.233686 1636.200439 1370.442751 1640.781835 88318.36057 130974.8324 27526.47544 57470.02858 25059.08705 42426.8027 [M-H]- 410.209 [2M-H]- 410.209 53 3 179 TRUE FALSE 0 0 1 2 Vismione;Vismione C09977;C09977 8 heliocide H1;heliocide H3;heliocide H4;heliocide H2;heliocide H1;heliocide H3;heliocide H4;heliocide H2 CPD-9741;CPD-9743;CPD-9744;CPD-9742;CPD-9741;CPD-9743;CPD-9744;CPD-9742 0 - - - - - -
M409T42_2 0.186590062 0.000331828 0.002164502 0.013600136 0.031479303 1 1 1 2.021511956 Vv:V_S 1.006179957 2.09E-08 down 6777 M409T42_2 409.230718 409.2256821 409.2336988 42.1065 41.08 45.08 20 20 40807 4805.743176 4089.173333 3318.193885 2470.062706 2064.4789 2581.658824 19276.48933 1849.080962 1892.08 15790.47684 18551.53126 2883.915 2024.213571 3347.2915 4071.584667 4596.2 8797.161913 8996.287586 8780.046105 3523.805667 76028.15118 62518.72091 5211.18 4711.48392 7789.034375 8037.160415 25 0 0 FALSE FALSE 0 0 1 1 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol C13883 1 1-oleoyl-2-palmitoyl-phosphatidylglycerol CPD-2183 0 - - - - - -
M411T261 8.135513269 0.003575015 0.015151515 0.043274181 0.087016147 0.916666667 0.666666667 1 1.917558768 Vv:V_S 0.796574437 4.37E-07 up 6800 M411T261 411.0463343 411.0450318 411.0565619 261.283 247.104 271.857 17 16 15854 126966.1093 67255.01637 33373.33131 83015.21576 99605.37259 8825.493857 12957.33229 17748.3996 27826.58255 40807.58711 14883.18186 9654.198211 80244.86656 84497.96665 39247.34304 92581.99368 47187.10449 71783.48989 37221.33556 107883.3642 38879.401 42820.49862 17278.1289 29927.22158 3240.839 19477.10622 [M+Cl]- 376.076 52 3 50 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M412T309 2.188779816 0.001685677 0.004329004 0.03048944 0.042258816 0.972222222 0.833333333 1 1.578512524 Vv:V_S 0.166426197 2.21E-08 up 6819 M412T309 412.2397825 412.23355 412.241516 309.2975 304.071 313.194 18 18 2050 9759.959478 5404.04895 7045.909895 7526.1662 11137.61984 4771.555105 6664.1208 5285.589689 6279.882574 4757.305429 4795.659615 5787.063137 4397.811421 5983.899727 1840.22 2738.556667 2490.276923 2947.853333 3173.541058 3635.878687 3006.1129 3896.497 3685.188016 7956.726689 2923.564615 5546.373193 [M-H]- 413.249 [2M-H]- 413.249 36 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M413T228 2.796897023 0.000182583 0.002164502 0.010641229 0.031479303 1 1 1 1.717906033 Vv:V_S 0.300710949 0.129659179 up 6837 M413T228 413.2123732 413.2089831 413.2141685 228.013 226.742 229.67 14 14 5468 7213.940735 4746.622733 11294.00257 11532.7885 7375.710033 8091.302758 7520.020435 6273.866667 9444.10605 9605.081372 8328.509 12084.09857 11719.78714 17346.72203 3937.183801 4481.021972 2775.729956 2386.106224 2996.501988 6146.662445 23884.7876 22669.97005 41042.65203 20483.88522 28822.35096 29176.29818 14 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M413T352 2.980075676 0.000291808 0.002164502 0.013008164 0.031479303 1 1 1 1.51912005 Vv:V_S 0.097163768 0.094391733 up 6834 M413T352 413.1620642 413.1588312 413.1654332 351.554 339.611 358.076 17 17 5126 3824.963357 3640.633751 4790.921118 3901.139107 3205.314301 3216.695333 10794.60605 12260.28619 11151.93208 10153.38375 9339.533389 11129.24482 12927.6483 10793.6994 1257.781258 1014.582924 2231.251923 1319.199241 499.5461759 1910.127069 35361.81921 18004.9822 7785.437333 20141.829 6464.259154 13457.1269 104 0 0 FALSE FALSE 0 0 1 1 Neoisostegane C10707 0 - - 0 - - - - - -
M415T143 4.803978553 5.09E-05 0.002164502 0.006359588 0.031479303 1 1 1 2.073426786 Vv:V_S 0.227190492 0.097158528 up 6861 M415T143 415.1778883 415.1744207 415.1799322 143.024 130.349 144.969 17 14 9648 32873.43333 58392.62105 70206.36253 27280.22321 55216.98 34177.37253 6786.20184 7878.095 5244.676074 6047.896154 6708.759375 6393.4566 5570.019 9985.061445 7877.024819 4871.98345 10105.25757 13129.19456 5671.063348 6139.993483 8788.739424 9973.783827 8518.490934 7861.68306 9614.951118 9172.524657 [M-2H+Na]- 394.208 67 3 112 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M416T332 0.320794608 0.000142273 0.002164502 0.0094865 0.031479303 1 1 1 1.870572744 Vv:V_S 0.409343907 2.37E-08 down 6883 M416T332 416.2101447 416.2068769 416.2143878 331.847 323.455 335.155 22 22 3759 5276.647 4719.414497 5225.1771 5937.473333 7224.6405 8065.0731 10971.88037 11745.10092 10925.55444 5959.014545 6470.708786 9142.53965 3716.489571 5233.974 9624.75 15475.33982 18772.2792 5692.991765 3892.919829 16085.88032 19715.51138 10567.89003 9052.709414 6207.101421 9612.556763 9176.230408 [M-H+CH3CN]- 376.192 [M-H]- 417.218 [2M-H]- 417.218 6 0 0 FALSE FALSE 0 0 1 2 Rhipocephalin;Picrasin C09714;C17050 0 - - 0 - - - - - -
M418T176 4.063351655 0.00149237 0.002164502 0.028559499 0.031479303 1 1 1 2.138085029 Vv:V_S 0.445796208 0.281240776 up 6916 M418T176 418.1524703 418.1443887 418.1544937 175.641 164.571 187.066 25 20 3733 17030.89886 12460.0775 25765.03461 34661.9286 8510.164 15258.81953 4254.798167 3398.537467 6134.549538 6099.515333 2969.0276 10785.73633 5030.1235 3249.824118 4799.952563 6952.765569 8804.228889 3693.044118 982.0376471 7095.632393 11318.14736 11105.29079 8134.327112 4108.61088 6941.506761 7222.086497 [565][M+1]- 41 0 0 FALSE FALSE 0 0 1 5 Flavanone;(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin;Nobiletin;2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one;2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one C04007;C09262;C10112;C14943;C14944 0 - - 0 - - - - - -
M418T23 0.118809856 0.003834666 0.025974026 0.044631887 0.119093028 0.888888889 0.666666667 1 2.281465228 Vv:V_S 0.703526561 0.225414044 down 6913 M418T23 418.0717914 418.0688873 418.0753511 22.511 20.463 33.405 14 13 4443 500.989 1460.556 195.7323777 303.9370351 2087.053333 136.1158504 164.6629289 82.7392358 82.91888905 54.37126684 164.0109524 101.7900681 105.3316597 375.0083605 6618.5815 7036.135 1164.666429 2487.675 5633.501167 1004.723077 252.4327273 1107.931538 3204.719625 314.1816397 2114.069143 892.6885 26 0 0 FALSE FALSE 0 0 1 1 Pyrazoxyfen C18556 0 - - 0 - - - - - -
M419T176 7.703684907 0.000910899 0.002164502 0.022752221 0.031479303 1 1 1 2.484081508 Vv:V_S 0.44325639 3.68E-08 up 6936 M419T176 419.1462765 419.1443423 419.1478604 175.9885 164.571 188.34 24 20 6931 27725.00426 26716.18387 46086.38537 71677.25748 14336.28 32931.32775 3686.386667 14308.85436 15957.16297 7753.536292 6122.22 18900.82554 11345.9718 11763.82625 11204.51229 12137.56982 9996.714611 6857.634 3101.026133 11395.97122 50310.64372 42294.63221 43016.97714 48877.20046 34778.62171 44238.04429 [565][M+2]- 41 4 25 TRUE FALSE 0 0 1 2 Morusin;Pomiferin C10106;C10519 1 dipyrromethane DIPYRROMETHANE 0 - - - - - -
M421T267 2.534001232 0.001397269 0.002164502 0.027868403 0.031479303 1 1 1 1.747856403 Vv:V_S 0.087907781 0.026398261 up 6966 M421T267 421.1100929 421.1049013 421.1120582 266.662 258.21 274.751 18 17 6493 37020.26814 26415.49703 33319.60538 34331.30504 37667.3892 60892.21725 30642.82765 27621.3227 30131.77406 26394.58896 29715.29374 38538.87467 32940.93659 27961.29818 16741.49688 13231.07686 11344.57826 10638.46217 7140.858608 36265.86107 97201.598 47072.62773 31218.54382 18723.38503 10874.68335 16999.8135 [M-2H+K]- 384.161 44 0 0 FALSE FALSE 0 0 1 1 Schizandrin C10893 0 - - 0 - - - - - -
M423T333 0.373561183 0.001404675 0.004329004 0.027868403 0.042258816 0.972222222 0.833333333 1 1.346825803 Vv:V_S 0.139907098 0.092586909 down 7015 M423T333 423.1828093 423.1808202 423.1858979 333.012 314.413 340.311 27 24 47215 21292.17433 35295.064 24889.57353 31986.59826 27490.00313 51561.08189 44637.59282 51085.914 50370.6302 46166.41765 41397.90679 44893.81838 37888.26441 52854.14549 91944.39316 55678.06522 168164.8624 87236.48533 33101.71167 94941.03412 21295.1383 10369.16571 6720.050647 18415.87091 14873.31257 15213.64142 [579][M]- 45 7 96 TRUE FALSE 0 0 1 5 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol;Bisphenol;Sophoraflavanone;Renilla;Trifluoperazine C15161;C15209;C18053;C00982;C07168 1 sophoraflavanone G CPD-9441 0 - - - - - -
M423T403_2 32.89300079 2.61E-05 0.002164502 0.004602265 0.031479303 1 1 1 3.809490838 Vv:V_S 0.202943455 0.20010917 up 7017 M423T403_2 423.183117 423.1772679 423.1849592 402.783 386.129 405.187 14 14 12986 40793.55871 33614.04394 51083.51195 20687.673 22038.95783 17437.41067 8117.839933 6539.94 4293.994286 6786.802467 7425.9045 8215.099857 5498.217392 7476.651 1614.6 384.2985992 2950.784043 744.323472 194.8103027 419.8750174 1814.204286 2413.492813 1021.831905 1831.783229 821.1590332 1335.102539 22 6 87 TRUE FALSE 0 0 1 7 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol;Bisphenol;Sophoraflavanone;Renilla;Trifluoperazine;Calafatimine;Thalsimine C15161;C15209;C18053;C00982;C07168;C09369;C09661 1 sophoraflavanone G CPD-9441 0 - - - - - -
M424T332 0.358261908 0.000317554 0.002164502 0.013531062 0.031479303 1 1 1 1.756612404 Vv:V_S 0.205326736 0.122181178 down 7029 M424T332 424.1867623 424.1833776 424.1905303 332.282 313.175 340.311 25 21 11966 6667.352798 5871.053571 7089.358 7660.799385 8343.537133 12401.088 14834.10884 16921.99159 14511.4085 12795.12 17670.006 19146.235 12658.36879 10409.60546 22024.13711 13561.00035 39207.71647 23765.76212 9362.939556 21640.815 10494.2035 11562.03286 22293.20621 20659.37893 37934.56877 6214.960196 [579][M+1]- 45 0 0 FALSE FALSE 0 0 1 2 Bleekerine;Beclomethasone C09046;C06842 0 - - 0 - - - - - -
M425T186 5.520599036 1.70E-05 0.002164502 0.00418123 0.031479303 1 1 1 2.467241481 Vv:V_S 0.484131925 9.41E-09 up 7052 M425T186 425.190344 425.1887833 425.1910113 185.82 180.274 188.709 17 17 6522 23761.0485 27533.24383 16183.57639 30828.61895 41150.18917 22204.30606 9177.82545 11326.01868 10670.09497 9797.092842 8705.164833 14181.353 29832.80438 9124.6155 11234.8292 14718.55677 13706.26965 9983.128808 7565.685263 16503.03056 13105.91605 13860.94575 20591.19321 18549.68846 31229.54706 22480.09689 [584][M]- [M+Cl]- 390.221 70 12 6 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M425T245 0.160434795 0.00021859 0.002164502 0.011705731 0.031479303 1 1 1 2.340755138 Vv:V_S 0.204383742 2.40E-08 down 7045 M425T245 425.1440658 425.1425794 425.1455971 244.6695 239.687 256.505 22 19 25987 15198.65086 8203.471227 15725.5072 5148.024063 8743.287842 13901.167 28024.13114 33651.07025 45854.77305 33907.707 35545.86947 47012.889 39800.95571 56793.444 127899.756 77644.55138 73306.49657 51032.208 22442.014 27282.32888 30136.50164 103595.0131 17059.70578 207712.8428 6787.51641 70806.12712 [582][M]- 76 11 103 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M425T31 0.178019698 0.0007587 0.002164502 0.020799491 0.031479303 1 1 1 1.591731056 Vv:V_S 0.322464859 5.09E-08 down 7044 M425T31 425.1229244 425.1188721 425.1273693 30.845 23.121 42.31 16 13 33891 592.1667767 545.3359805 726.256799 1328.780163 430.4336936 1052.164095 2308.22 2150.178857 2953.400665 2295.841667 3635.743125 4727.990208 1855.142833 4238.823228 1206.887558 666.0886829 1166.014865 1460.359892 2024.375 1228.984789 12061.04981 22887.4204 45793.575 88471.38561 10418.01971 40684.91844 20 0 0 FALSE FALSE 0 0 1 3 Nicarbazin;1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole;DU-6859 C18389;C04811;C11248 0 - - 0 - - - - - -
M427T162 4.045410093 0.004591175 0.002164502 0.049921464 0.031479303 1 1 1 1.184568642 Vv:V_S 0.128597831 0.078204005 up 7087 M427T162 427.1960039 427.1860537 427.1971846 161.881 148.522 172.945 19 18 76071 9191.360555 9556.44725 48281.37161 11607.6508 10195.81165 10161.1519 70266.10015 78570.15787 81336.62319 90848.29068 83376.2673 87537.05148 113464.8871 109168.6404 5733.471185 4309.664345 8366.800781 4196.125946 1199.061 5527.2677 423710.0583 630535.0849 395178.5157 857201.04 1997588.454 655707.04 [590][M]- 92 18 354 TRUE FALSE 0 0 1 1 12alpha,13alpha-Dihydroxyfumitremorgin C20605 0 - - 0 - - - - - -
M427T306 11.19018713 0.002978473 0.004329004 0.039520596 0.042258816 0.972222222 0.888888889 1 2.455581737 Vv:V_S 0.206924676 0.062165278 up 7086 M427T306 427.1928985 427.1922489 427.1946323 306.284 297.795 318.07 18 18 107876 134828.3817 92306.66624 468560.9054 82403.16287 48626.75552 20240.31172 163896.3915 101886.1455 106385.4164 101870.9738 115785.2688 164371.9652 167305.4697 107508.7683 5815.601257 11682.96763 7697.363621 46383.43758 12678.04289 8427.701646 41804.3496 55345.81113 48867.58487 69258.61779 944788.416 347613.8079 64 21 257 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M427T398 3.049738895 0.000354414 0.002164502 0.013829052 0.031479303 1 1 1 1.639348961 Vv:V_S 0.149290424 0.128650782 up 7079 M427T398 427.1227103 427.1197896 427.1254077 398.159 390.274 401.618 23 23 12303 43891.728 25449.72382 45260.93957 19490.9415 21514.86 22822.98914 8351.403889 8337.1375 11735.53605 10307.73425 11521.18333 10007.67188 12402.06 13368.00306 9992.713042 9249.914346 17866.95206 15787.2 5376.01 7937.44742 8766.862222 8145.375333 3892.296 45249.51321 29662.24695 6089.16 153 3 62 TRUE FALSE 0 0 1 1 Haemocorin C09932 0 - - 0 - - - - - -
M428T285 0.422098169 0.001408291 0.002164502 0.027868403 0.031479303 1 1 1 1.626766765 Vv:V_S 0.129357466 5.67E-09 down 7102 M428T285 428.2472677 428.2454708 428.2500994 285.3045 260.543 289.895 34 26 11961 19355.18261 12134.65388 15390.50083 38740.5981 25522.34758 29959.379 29429.40522 30196.342 28844.50445 26619.61833 27794.117 25540.8775 23437.5555 28324.11304 54195.32475 49700.7665 60659.66185 45973.04379 22277.44762 47357.49905 21819.37804 48801.30947 19381.19046 15182.20161 25835.45043 24853.68381 38 4 181 TRUE FALSE 0 0 1 2 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one;1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine C14924;C04862 0 - - 0 - - - - - -
M430T197 3.529580359 0.0037305 0.002164502 0.044012747 0.031479303 1 1 1 1.781559622 Vv:V_S 0.202922421 0.113032033 up 7140 M430T197 430.1754906 430.1716986 430.1773877 197.13 179.729 200.724 19 18 1963 2643.424028 3013.9636 10808.46667 5717.305926 3566.3505 3631.69514 3711.435 3603.255316 3893.973818 5062.808667 4204.45372 7242.505974 5270.761708 4994.844 1465.925312 1557.463305 1943.651128 1529.262 1053.117676 2041.900972 7726.264917 8909.63916 5794.583077 11755.33181 15837.04891 9591.297414 [596][M+1]- 139 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M430T470 3.779268471 0.00073231 0.002164502 0.020288074 0.031479303 1 1 1 1.792448659 Vv:V_S 0.454018246 0.157597839 up 7132 M430T470 429.9813513 429.9762873 429.9859328 469.685 453.006 476.095 15 15 3759 3182.709218 3666.038526 2110.016266 2154.906643 5424.936233 7428.788483 8703.256936 9126.78375 6301.688711 7199.8152 3833.94 16480.51482 16515.32015 6127.571453 3148.741818 3683.49977 1793.308 1574.733333 1333.629 4179.656203 19868.05185 10870.07963 12127.97377 16671.90113 14253.82023 12349.31645 [593][M+1]- 100 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M431T187 3.337327026 0.00297398 0.004329004 0.039520596 0.042258816 0.972222222 0.888888889 1 1.541920755 Vv:V_S 0.177690585 4.93E-09 up 7162 M431T187 431.1640205 431.1534645 431.1661763 187.1845 166.805 200.103 26 21 13503 12709.89179 9441.569944 12568.38 31300.00289 6065.622143 12911.92202 22867.58727 23543.40889 21879.51238 20959.18067 23619.3686 37008.34941 30496.44265 34120.19862 3741.408791 4331.496811 6239.827396 7931.67975 1347.657 3051.099087 129558.3374 43628.76536 23427.24124 53388.17536 34738.70911 76400.982 [606][M]- 53 10 47 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M431T395 2.479553409 0.002026235 0.004329004 0.033352335 0.042258816 0.972222222 0.833333333 1 1.558178972 Vv:V_S 0.391798015 4.43E-08 up 7163 M431T395 431.1734772 431.1707922 431.1761878 394.911 387.524 400.438 15 15 2392 5422.91125 4919.452125 7913.86825 6691.74 5713.566667 4016.382 3154.692857 2931.6395 2143.363879 3749.382935 3458.218241 2458.903605 4331.925929 647.3591309 3156.248556 1948.634408 3397.14 7475.04 3494.583 3632.3275 3132.865 1737.216504 1946.1428 1391.340671 2470.026123 1774.588605 103 0 0 FALSE FALSE 0 0 1 2 Salvinorin;3',4'-Anhydrovinblastine C20196;C11641 0 - - 0 - - - - - -
M431T469 2.717498023 0.00036982 0.002164502 0.014103552 0.031479303 1 1 1 1.60726932 Vv:V_S 0.592171207 0.100257 up 7146 M431T469 430.9083541 430.9058178 430.9135657 468.936 456.849 480.989 27 24 3759 20458.71909 12450.22864 14503.349 10976.80153 28650.27004 31613.59492 36366.96231 19196.41023 18236.79778 33313.56326 23224.89591 69597.97372 65990.80276 9129.198333 14838.78 14934.34 20690.05054 27926.90989 14330.0953 14181.66213 11390.1942 16267.98845 16819.43586 9049.918231 11455.2085 8870.783544 [M+Cl]- 395.937 9 1 51 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M432T189 2.323091361 0.00072802 0.002164502 0.020268665 0.031479303 1 1 1 1.246757554 Vv:V_S 0.25682976 0.154701468 up 7178 M432T189 432.1672603 432.1626571 432.1694313 188.655 176.201 194.639 17 16 3223 2438.799007 2408.907556 1668.429473 4049.921053 2255.44 3642.021809 5092.4805 3729.491429 4230.135 4450.3416 3938.88 7365.7395 5788.134 7974.229577 1197.940261 1300.514678 2097.145736 1652.772431 919.1873391 1502.057591 27068.99038 13281.03659 6626.685 7531.146292 16171.28471 18991.63416 [606][M+1]- 53 0 0 FALSE FALSE 0 0 1 2 1-Acetoxypinoresinol;Lophotoxin C10544;C13680 0 - - 0 - - - - - -
M433T331 0.497315014 0.003656914 0.008658009 0.043742573 0.061815982 0.944444444 0.777777778 1 1.239421525 Vv:V_S 0.156816332 0.085413813 down 7205 M433T331 433.2032626 433.2012781 433.2048654 331.332 320.37 336.881 27 26 18113 25673.88025 23469.79956 32528.46733 22340.54223 17855.96295 37737.64 37865.06425 49102.85347 39871.19326 40873.93 40685.84763 36007.20819 34823.24806 40060.57744 59761.99 41700.86189 81322.11053 46655.64444 17934.80313 55308.17871 58197.93525 69114.50534 28095.15 14727.45482 153427.0665 54076.55343 [611][M]- [M+Cl]- 398.224 6 8 116 TRUE FALSE 0 0 1 5 Flunisolide;Dexamethasone;Triamcinolone;Paramethasone;9alpha-Fluoro-6alpha-methylprednisolone C07005;C08174;C08183;C12656;C14625 0 - - 0 - - - - - -
M433T345 2.155498201 0.00010788 0.002164502 0.008573718 0.031479303 1 1 1 1.050687708 Vv:V_S 0.254882884 1.85E-08 up 7185 M433T345 432.8101036 432.8081585 432.8135354 344.7735 340.914 350.47 18 17 1382 7986.528 5575.516924 6729.22125 4764.301672 6921.364667 5935.685399 5493.966 3062.788235 2862.151429 4206.467224 4039.06125 3396.366317 6066.382529 4153.03795 5873.1546 2571.825 3872.032227 4646.5272 4214.7594 4961.77123 1999.265333 2183.357647 2515.97206 360.1391602 2141.132 2671.230588 [M+Cl]- 397.85 96 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M433T386 0.357940295 0.002576012 0.002164502 0.036660962 0.031479303 1 1 1 1.577275128 Vv:V_S 0.231113403 1.45E-08 down 7203 M433T386 433.1890308 433.1845509 433.1915311 385.9725 380.275 401.223 18 18 2392 2949.564167 2453.46 4460.36085 3976.556687 3548.378501 1890.38 4869.891882 4329.664615 5295.229968 5025.531281 6006.058335 6988.863553 3196.638333 4090.729146 6272.018737 5217.71619 3820.402857 2485.679091 4567.455037 5335.042304 10158.73558 4541.488322 12164.17422 2097.819896 9211.994733 6596.251 [M-H]- 434.193 [2M-H]- 434.193 17 5 135 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M433T466 2.374279674 0.001756369 0.004329004 0.030633567 0.042258816 0.972222222 0.833333333 1 1.595625241 Vv:V_S 0.524163423 0.114501323 up 7187 M433T466 432.9064413 432.9015388 432.9102226 465.7525 458.165 475.687 14 13 2392 6658.817059 2589.864444 6681.535714 7230.075714 8578.922322 10784.44706 18052.09703 8585.48575 9334.300429 5124.905347 4812.04369 8503.343978 10610.78066 4757.319214 9254.695625 3586.138111 6146.525198 5608.907895 5162.689889 4504.1562 7076.611765 4659.781657 5912.605182 8633.998394 3984.159078 3153.971863 [M-2H+K]- 395.961 9 3 110 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M434T31 0.450895593 0.001657676 0.004329004 0.030331607 0.042258816 0.972222222 0.888888889 1 1.096165714 Vv:V_S 0.281900436 0.074990022 down 7219 M434T31 434.261377 434.2577178 434.2653773 31.268 28.91 33.627 21 21 8202 1796.1615 3736.117037 3425.625 1966.296376 2793.286731 1816.9895 1588.098796 1273.740454 1227.655 1397.22 1073.64 946.1499571 924.8668 1969.5 5029.177 3082.302 5815.478375 7108.137455 4306.816667 4382.4 3150.678 14327.21668 4331.758571 6692.768056 11915.52 4792.419 [M+CH3COO]- 375.248 20 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M435T219 26.27627047 0.004285352 0.002164502 0.048098639 0.031479303 1 1 1 2.738376902 Vv:V_S 0.365735728 0.084452622 up 7241 M435T219 435.2548231 435.2475602 435.2554828 219.079 211.985 233.827 15 13 5483 2337.345965 13278.75091 4122.1838 28750.42684 46475.71638 1945.960059 6998.025146 8131.53743 14759.8846 12492.27546 12803.035 22083.1231 20120.91979 8756.76513 403.7677429 1094.841058 1725.575373 815.6696692 240.8968158 1353.65884 31302.27447 35470.56618 4868.105015 27174.81565 23668.48316 24095.1051 [M-H]- 436.259 [2M-H]- 436.259 49 6 159 TRUE TRUE 2 score{0.9891}adduct{(M-H)-}name{1-Oleoyl-L-.alpha.-lysophosphatidic acid}labid{n02399};score{0.9887}adduct{(M-H)-}name{1-Oleoyl-sn-glycerol 3-phosphate}labid{L0342} 2 score{0.9812}adduct{(M-H)-}name{1-Oleoyl-L-.alpha.-lysophosphatidic acid}labid{n02399};score{0.9806}adduct{(M-H)-}name{1-Oleoyl-sn-glycerol 3-phosphate}labid{L0342} 1 2 Stearoylglycerone;Stearoylglycerone C03805;C03805 2 1-oleyl-2-lyso-phosphatidate;1-oleyl-2-lyso-phosphatidate L-1-LYSOPHOSPHATIDATE;L-1-LYSOPHOSPHATIDATE 2 1-Oleoyl-L-.alpha.-lysophosphatidic acid;1-Oleoyl-sn-glycerol 3-phosphate -;- Lipids and lipid-like molecules;Lipids and lipid-like molecules C03805;C03805 -;- -;-
M435T345 3.330818885 0.000138193 0.002164502 0.009373293 0.031479303 1 1 1 1.445450117 Vv:V_S 0.307669813 3.51E-08 up 7220 M435T345 434.8074886 434.8017691 434.8118958 344.802 341.262 350.054 16 16 1025 3067.404938 1417.41626 3791.994948 2290.05 1716.930033 2068.92 1982.554 1935.306706 1747.782 1340.098633 885.2277778 898.4692308 1930.180588 1898.064727 2109.587143 2764.6155 830.8 1486.32 1664.08036 1220.4725 837.235 436.322 648.3518912 169.4444478 1532.300308 473.2816667 [M-2H+K]- 397.85 96 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M435T384 0.149117678 0.000204475 0.002164502 0.011286372 0.031479303 1 1 1 2.307198948 Vv:V_S 0.15321843 0.082006881 down 7227 M435T384 435.0889902 435.0838979 435.0900158 383.7565 378.763 395.134 16 15 10252 15130.38249 6326.16649 9282.394402 8960.858053 13889.23536 9053.227369 31271.91135 27647.90022 29900.64467 36704.12033 29517.74892 47166.60716 40865.91952 30252.40603 141962.4541 72188.02768 55198.8 91389.42333 20136.63541 100544.8806 3833.94 11181.30111 10168.81071 6232.172082 7503.773712 8998.038574 [M-H-H20]- 454.114 2 3 86 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M435T43_3 5.567263103 0.000777827 0.002164502 0.020958703 0.031479303 1 1 1 2.20702234 Vv:V_S 1.013045153 3.78E-08 up 7240 M435T43_3 435.2535188 435.2479395 435.2620261 42.587 30.781 44.007 18 16 7687 920.64845 1424.431579 2533.052162 1279.988867 1118.901333 1249.208542 2003.575 1467.445455 1367.810714 1745.051429 1084.582818 2020.666667 9511.656866 1443.349 2425.85 1870.921984 1580.3784 2290.901667 1630.033333 2696.86337 26227.02545 24553.66053 18613.77833 10667.53981 1989.183889 20284.95321 [M-H]- 436.257 [2M-H]- 436.257 25 0 0 FALSE FALSE 0 0 1 2 Stearoylglycerone;Stearoylglycerone C03805;C03805 2 1-oleyl-2-lyso-phosphatidate;1-oleyl-2-lyso-phosphatidate L-1-LYSOPHOSPHATIDATE;L-1-LYSOPHOSPHATIDATE 0 - - - - - -
M437T231 2.891209406 0.000372101 0.002164502 0.014103552 0.031479303 1 1 1 1.824283433 Vv:V_S 0.412205799 0.151150506 up 7265 M437T231 437.1971047 437.1945917 437.2000343 230.588 217.527 233.472 13 13 2050 13933.64893 5325.429179 10579.21339 8530.404427 5074.339019 6974.951524 5203.12725 7901.609533 9901.444667 3673.075263 4812.027828 11250.5181 12618.13263 4714.203143 9172.793977 5006.607285 6926.131917 4928.863775 2903.663652 8316.668368 16913.38816 18555.90524 9025.872 19626.48446 19279.38671 11226.9795 69 0 0 FALSE FALSE 0 0 1 2 Kurarinone;2'''-N-Acetyl-6'''-deamino-6'''-hydroxyneomycin C17446;C17587 0 - - 0 - - - - - -
M439T33 34.55148091 7.35E-05 0.002164502 0.007324376 0.031479303 1 1 1 3.593392983 Vv:V_S 0.112660437 0.102478421 up 7291 M439T33 439.1020901 439.0973928 439.1061164 33.4075 24.635 43.764 30 26 131760 270586.4594 33107.94578 33843.61477 39616.63425 41829.16071 242441.2739 32962.688 33477.488 35499.515 34998.02667 39154.52941 38921.82611 51715.29704 36461.88 2715.195 1267.5806 5488.462467 5621.449333 1781.642222 2976 11614.94169 16807.17144 60540.61689 18447.54313 12687.36824 27139.02 [620][M]- 5 14 203 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M439T410 2.349865053 0.003191949 0.002164502 0.040902689 0.031479303 1 1 1 1.770431839 Vv:V_S 0.279497007 0.273124619 up 7294 M439T410 439.1239946 439.1179569 439.1324019 409.6305 395.684 427.062 24 18 4443 12502.38463 13442.39854 17546.3089 12866.5288 11965.255 13346.582 4961.88 8311.982313 7679.448421 13288.89503 8345.223409 9575.981579 11689.72504 12279.13145 4349.64 6742.6425 11155.08412 10216.33607 2735.8278 6963.544687 14939.09788 15113.4655 12780.57595 9622.638316 15231.02006 15926.27839 29 3 72 TRUE TRUE 0 0 1 1 Ginkgolide C07603 0 - - 0 - - - - - -
M439T458 2.583040842 0.001403289 0.002164502 0.027868403 0.031479303 1 1 1 1.156108755 Vv:V_S 0.444858498 0.066904538 up 7289 M439T458 439.0812454 439.0792702 439.0828303 458.4875 452.441 473.556 24 24 91427 122646.6978 203019.0481 408108.675 258811.8565 305449.4368 250579.4387 35083.15076 47920.7296 46223.7461 62641.94603 59215.56944 22487.17805 11638.48437 48884.29632 29691.3474 29167.7235 32791.66083 43067.34774 9131.651278 51821.461 8667.030476 7313.514368 3594.533 17104.32755 6930.307222 15227.4079 [618][M]- [M-H]- 440.088 [2M-H]- 440.088 9 13 157 TRUE FALSE 0 0 1 1 Gluconasturtiin C08417 0 - - 0 - - - - - -
M440T33 20.88350857 7.15E-05 0.002164502 0.007302486 0.031479303 1 1 1 3.343301693 Vv:V_S 0.119473308 0.081870063 up 7308 M440T33 440.105465 440.1012345 440.1139046 33.446 27.553 42.692 23 21 28780 57731.97614 9429.118 9204.679273 13791.46875 10890.66 60713.81665 8590.681429 10241.65304 10235.43 11942.11111 9601.074 13475.01429 12787.30286 10030.67 1421.310468 283.2053581 2198.227083 1717.527 1212.285752 1008.557143 4212.868333 4975.352 16987.80079 12782.39807 3773.674489 8837.177143 [620][M+1]- 5 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M441T214 3.60755482 0.002140567 0.004329004 0.033927712 0.042258816 0.972222222 0.888888889 1 1.748290111 Vv:V_S 0.146734219 0.071898659 up 7335 M441T214 441.1927726 441.1851563 441.1943676 214.049 202.207 221.227 17 17 6151 23759.53451 6215.212928 7397.951407 7645.540692 3491.098426 9049.850201 10710.5084 10166.914 12820.48578 12462.53618 11338.18651 17548.6554 15704.46963 15632.81636 4933.038428 3910.944011 3649.365686 2325.115483 1586.486197 1590.58 17659.82418 27927.90833 19935.7606 26216.0616 35996.1315 33075.1365 [M+CH3COO]- 382.18 71 3 35 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M441T34 0.22913112 0.002198256 0.008658009 0.034129074 0.061815982 0.944444444 0.777777778 1 1.602946796 Vv:V_S 0.339817947 1.44E-08 down 7336 M441T34 441.1842932 441.1810053 441.1941431 34.088 32.545 48.316 13 13 27138 192.1618977 370.7737231 321.1541227 475.0447954 326.4319153 881.4898812 1930.685714 3046.07869 2414.424167 1732.6272 1955.916667 1974.746 887.4 1964.746667 861.4872818 223.0609016 1127.550753 1209.206579 611.5564619 1466.1992 1125.091667 7312.914524 7386.948875 6833.166353 49147.83621 5378.977154 5 1 266 TRUE FALSE 0 0 1 0 - - 1 vinblastine CPD-7858 0 - - - - - -
M442T287 0.450034575 0.001274267 0.004329004 0.026692582 0.042258816 0.972222222 0.888888889 1 1.550230114 Vv:V_S 0.164554517 0.116807351 down 7345 M442T287 442.2621371 442.2578534 442.2643579 287.17 277.06 290.639 21 20 4101 5610.651158 5361.961647 5937.725087 11836.51143 9043.0498 8726.827909 18078.66144 14918.51225 14825.03449 15336.43921 19105.19524 16185.19905 12728.53488 14204.40681 21990.21191 22836.59144 21003.65175 9751.369048 8092.085 18577.40053 24370.12935 26373.98143 17118.16521 13281.92475 5935.871596 26361.78932 50 2 61 TRUE TRUE 0 0 1 1 Phospho-anandamide C19913 0 - - 0 - - - - - -
M442T505 0.283175728 0.002681103 0.002164502 0.037402343 0.031479303 1 1 1 1.812671575 Vv:V_S 0.450787793 9.96E-09 down 7338 M442T505 441.912406 441.9030047 441.913957 504.803 501.845 509.566 15 15 4101 194.7915696 1151.69 671.2172019 959.7839708 1012.715146 1634.142857 13577.84439 8274.041176 8917.376 6566.683833 7388.88875 4176.52 3212.994479 10935.10759 1325.083008 828.003656 2465.72625 2019.58375 712.7565355 1340.7 4534.006091 5465.365952 6406.4625 3535.465513 19417.372 15440.99878 [M-H-H20]- 460.927 105 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M443T312 3.516776382 0.00128402 0.004329004 0.026797529 0.042258816 0.972222222 0.888888889 1 1.456325162 Vv:V_S 0.373353113 0.115403899 up 7361 M443T312 443.1874569 443.1856006 443.188766 312.184 299.957 322.726 24 22 1367043 180191.4878 86130.60205 66661.16602 64332.48222 33487.47281 126471.0487 105431.0521 61821.9 82490.274 73778.25374 64334.09813 179501.3773 158015.1467 87412.14189 38853.78997 45539.71926 25633.796 68397.92667 35320.11395 45469.63491 166710.2763 590251.0476 262007.3138 5263171.917 464890.6985 368202.654 [629][M]- 24 13 430 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M443T432 2.731537583 0.000272113 0.002164502 0.012520397 0.031479303 1 1 1 1.283654304 Vv:V_S 0.150059239 0.088148022 up 7352 M443T432 443.0452343 443.0399147 443.0481507 431.507 410.19 453.725 31 25 16404 23727.70471 25331.70924 30589.84528 28437.929 30744.6386 61889.81567 15037.93941 11827.59133 11936.25356 14511.1362 11081.40923 16644.79565 18785.22778 12674.905 24047.18331 16945.08429 21493.28242 14613.73611 8148.355556 15452.25886 2977.085583 4045.604286 3935.4849 21189.7006 4004.626001 3561.08 [625][M]- [M-2H+Na]- 422.071 46 7 63 FALSE FALSE 0 0 1 4 ADP;Adenosine;dGDP;Adenosine C00008;C00054;C00361;C03850 4 5-mercuriocytidine;ADP;dGDP;adenosine 3',5'-bisphosphate CPD0-1712;ADP;DGDP;3-5-ADP 0 - - - - - -
M443T451 2.705560091 0.000469511 0.002164502 0.01578418 0.031479303 1 1 1 1.009701105 Vv:V_S 0.287246024 7.05E-09 up 7348 M443T451 442.9592269 442.958029 442.9600878 451.4905 447.556 453.616 14 14 43671 12893.14683 8902.676378 8284.417471 20837.98255 8388.156911 16114.5613 120221.8357 106243.89 124980.8788 136269.2618 130108.9699 200378.6667 250029.2068 106879.3685 8644.475728 5580.122986 10805.49735 7580.063192 5702.121339 8572.914199 269325.144 233269.4835 176780.7135 225454.1548 145070.8353 162990.23 [M-H]- 443.966 [2M-H]- 443.966 82 17 173 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M445T184 6.215879365 0.001749351 0.002164502 0.030633567 0.031479303 1 1 1 2.28646158 Vv:V_S 0.236145643 0.034458073 up 7390 M445T184 445.0211793 445.0188796 445.0269052 184.055 170.019 199.875 15 13 1892 2110.626928 3581.920086 3244.816647 4904.496611 6979.756333 15353.81717 2165.469046 1840.440333 2489.250448 3280.758129 2377.090865 2121.448 3549.2675 3582.2035 2603.418741 1329.618266 1745.666639 894.6432472 1249.630731 1838.798396 4044.386 11085.05808 3156.586929 6578.816424 850.6971935 3537.945929 70 0 0 FALSE FALSE 0 0 1 1 Adenophostin C13727 0 - - 0 - - - - - -
M445T188_2 12.33289453 3.71E-05 0.002164502 0.005958728 0.031479303 1 1 1 2.984388825 Vv:V_S 0.4258824 2.69E-07 up 7399 M445T188_2 445.17905 445.1736287 445.1831187 188.1425 179.414 202.215 18 18 11283 16807.56205 6778.14819 1272.70461 4832.237175 4028.566917 6192.452538 5953.433 7932.332 14705.69649 7874.417895 4288.416 7700.805 16945.302 10806.558 1903.738773 1580.059393 3819.568359 1244.157273 859.0142717 876.4515789 81971.57678 74603.03278 4658.4153 4153.841538 19888.11347 15303.4 [627][M+2]- 53 7 53 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M447T144 15.28683845 0.00407794 0.002164502 0.046383089 0.031479303 1 1 1 2.303745539 Vv:V_S 0.280309309 0.087957765 up 7435 M447T144 447.0890751 447.0877405 447.0897979 144.0655 125.251 155.211 20 17 153409 238455.9381 1155732.449 211130.7614 70277.40403 79092.33971 107518.5498 732512.847 529529.6898 608530.6543 419160.0647 401444.2978 726855.7609 546775.119 316423.9264 42336.34529 19998.15517 20278.98268 49012.79803 5634.943978 59671.7463 757151.7353 404810.17 62475.48049 2932536.91 77402.59369 165836.2031 [639][M]- 67 15 507 TRUE TRUE 0 0 1 10 Quercitrin;Isoorientin;Luteolin;Carthamone;Fisetin;Orientin;Kaempferol;Kaempferol-3-O-galactoside;Aureusidin;Plantaginin C01750;C01821;C03951;C08598;C10042;C10114;C12249;C12626;C16409;C17056 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 0 - - - - - -
M447T451 3.416756943 0.002161338 0.004329004 0.034032734 0.042258816 0.972222222 0.833333333 1 1.645610095 Vv:V_S 0.402173943 0.183270869 up 7443 M447T451 447.1683149 447.1647376 447.1711045 450.585 442.879 454.29 13 13 936 1151.516667 1316.121053 1518.259091 3215.903308 3114.800615 1492.101818 363.4219742 310.6478551 701.9978485 779.0187225 880.464 1031.611111 1386.228714 1114.317724 854.4604868 405.9835815 888.2055476 1553.488 250.4588274 408.32 171.264 449.4974254 1935.395 0 2195.4395 70.046961 82 0 0 FALSE FALSE 0 0 1 1 Vincristine C07204 0 - - 0 - - - - - -
M448T468 3.581766044 0.002672899 0.002164502 0.037354115 0.031479303 1 1 1 1.829019021 Vv:V_S 0.292723685 2.45E-08 up 7451 M448T468 447.9542826 447.9519449 447.9589573 467.642 446.265 483.123 35 26 5810 30944.43418 54955.395 50971.50918 56620.88721 37241.6955 56106.10735 25103.24118 20490.7092 22944.38594 28444.3164 22335.56112 17533.34824 36225.1589 43086.78123 9331.299 26631.9775 17684.99556 43712.88094 11026.46118 30139.74969 20096.24848 8370.067273 15215.1069 29325.21614 17900.79588 13367.04059 [M+Cl+NH3]- 395.961 9 6 81 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M449T327 0.402209105 0.000262203 0.002164502 0.012391371 0.031479303 1 1 1 1.82842332 Vv:V_S 0.18668369 0.108486833 down 7479 M449T327 449.197854 449.1961003 449.2005634 326.715 321.662 332.909 15 14 8544 24024.01265 17135.06458 20939.706 17767.52948 9961.340526 18024.89868 31493.42612 37289.04089 30709.4983 26100.60267 29346.04076 27444.5292 29217.16419 22459.82929 27704.5 42837.88974 39598.67756 52001.38676 29426.7375 60262.08422 42091.29406 26866.5824 31682.78592 25335.849 35311.63067 45387.054 [M-H-H20]- 468.217 37 19 70 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M449T385 5.619850676 1.83E-06 0.002164502 0.002730403 0.031479303 1 1 1 2.054029766 Vv:V_S 0.087213784 0.016864492 up 7477 M449T385 449.198438 449.1938648 449.2010435 384.652 365.536 390.398 29 23 51715 137141.94 67748.79758 63434.64747 118645.9646 69954.81947 137574.7474 41813.5754 35680.96 37158.51176 34453.96417 35091.12963 44788.41307 46287.77263 35322.50558 14429.6 19059.84748 34713.88568 20969.44624 11237.292 25413.668 7010.58 3241.121054 28272.3116 4658.887649 14664.5055 4545.51275 [M-H]- 450.208 [2M-H]- 450.208 2 8 231 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M450T316 0.200268021 0.000786726 0.004329004 0.021054277 0.042258816 0.972222222 0.833333333 1 2.307796226 Vv:V_S 0.383579767 3.19E-08 down 7492 M450T316 450.1999146 450.1916336 450.2023251 315.6825 294.361 332.909 26 18 7860 19412.76079 11159.18692 13306.44761 6856.710526 10791.98498 26140.3988 4807.92 10129.7428 20824.35312 19528.77992 22715.96758 27017.13447 18180.53725 23631.06945 42196.00866 63483.38229 18192.0721 36509.5095 51799.09477 75744.7394 6669.43 11825.03826 14351.77825 13629.09151 33258.57368 22699.36603 [M-2H+Na]- 429.23 43 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M450T386 5.08405595 1.07E-05 0.002164502 0.003358925 0.031479303 1 1 1 2.033808665 Vv:V_S 0.109350899 0.082893346 up 7493 M450T386 450.2018868 450.1977067 450.2038486 385.6465 371.003 390.398 20 18 15720 36415.24 15650.625 18476.29514 32313.5626 18839.72382 40551.52179 11875.96439 10290.76154 9342.925385 9984.124412 11621.79477 11300.02131 11422.00231 9130.193 4274.05 3965.154579 10755.77476 4285.38 2806.041288 6456.709 1358.424 1732.823263 2346.787109 2096.275916 3545.643024 2383.934245 [M-H+NH3]- 434.193 17 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M453T208 3.229680431 0.00114413 0.002164502 0.025107244 0.031479303 1 1 1 1.673983234 Vv:V_S 0.489824832 0.091798915 up 7547 M453T208 453.2288754 453.2268221 453.230141 208.331 194.168 219.38 15 14 3904 5986.619231 3329.547789 8163.939684 4025.025 4499.484244 7731.7322 12329.2057 11704.52622 12837.13489 3319.11 4019.899259 20236.77253 21197.24077 19656.10317 4291.828571 3765.797286 5208.731429 3108.133935 2331.287924 6987.751815 16343.88132 17758.17961 9718.275 32527.73371 42908.01806 34436.89106 86 2 39 TRUE FALSE 0 0 1 2 Disopyramide;Roxithromycin C07740;C13173 0 - - 0 - - - - - -
M455T196 8.354211626 0.000626732 0.002164502 0.018749519 0.031479303 1 1 1 2.595683742 Vv:V_S 0.138060554 0.029949419 up 7575 M455T196 455.2081475 455.1975887 455.2098312 195.765 179.103 222.017 35 26 13066 22233.68698 15781.62069 20615.15146 13174.6265 9237.311135 18059.73439 19359.12 19600.97043 24578.7496 23901.06273 26397.09 33377.90218 29910.50555 25358.00368 378.6175 3132.9568 2865.003813 961.8125 2230.052123 2519.707794 73824.486 24453.32116 51846.55453 26212.20333 50161.865 46080.4123 [653][M]- [M+CH3COO]- 396.195 121 6 81 TRUE FALSE 0 0 1 2 Kurarinol;Kuraridinol C17444;C17445 0 - - 0 - - - - - -
M456T196 2.825636454 8.41E-05 0.002164502 0.00760228 0.031479303 1 1 1 1.518950489 Vv:V_S 0.252631144 0.052736691 up 7583 M456T196 456.2122344 456.2100862 456.2148429 195.86 183.358 201.933 21 20 2907 5415.162 3794.907375 4541.105289 3876.421222 2347.252977 4764.658034 5019.017893 4556.003571 5457.135333 6346.848783 5979.43566 10356.77584 9470.799852 6279.24 1541.679151 1886.754691 3006.835964 1502.896573 1147.594289 2063.054855 19461.86343 10265.17112 15469.79978 9775.194148 14680.05 12182.41774 [653][M+1]- 121 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M457T405 2.578453351 1.82E-05 0.002164502 0.004271423 0.031479303 1 1 1 1.620123058 Vv:V_S 0.172210958 0.029061916 up 7593 M457T405 457.132493 457.1307344 457.1345779 405.391 394.971 406.888 19 18 15379 56536.28 36898.15383 45255.1671 45877.48525 46344.54911 58432.77474 19876.931 21389.04095 24431.04864 20238.20127 20572.031 21709.18471 20665.90672 13376.894 18270.22833 18322.31467 32665.8146 18137.45016 11467.63089 21351.72921 21570.7048 22996.63941 8315.953158 11208.42361 10092.66394 14818.635 [655][M]- 22 5 106 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M458T406 2.05295213 0.000126553 0.002164502 0.009135056 0.031479303 1 1 1 1.268072144 Vv:V_S 0.120084047 0.037913381 up 7607 M458T406 458.1351304 458.122865 458.1371795 405.731 395.934 423.357 19 19 3076 11692.71529 9538.174545 8628.4704 10125.7545 8155.563 12515.92471 4058.316667 4277.569 5049.624929 5343.949478 5811.062 5246.121692 5210.517 4585.838737 3334.836807 4505.884 7096.686882 4565.686364 3164.274286 4779.547619 6170.856 2647.174545 2237.627426 6386.298286 1808.541 4034.960641 [655][M+1]- 22 2 79 FALSE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M459T418 2.002885335 0.004144311 0.015151515 0.046715528 0.087016147 0.916666667 0.722222222 1 1.061188562 Vv:V_S 0.299194784 0.256724161 up 7618 M459T418 459.1306371 459.1251972 459.1347707 417.5675 400.571 425.772 16 16 6633 4023.324011 3142.8089 3458.9874 4617.423749 3844.879222 1819.156186 5567.933333 6934.340769 7884.951667 7010.579813 7409.7945 8193.132 14942.53338 6793.617273 2162.899787 1984.886308 3245.76498 1160.744277 1194.282202 2343.251919 24337.08 22830.164 5913.930583 20141.78727 9118.123724 6761.070769 11 0 0 FALSE FALSE 0 0 1 0 - - 1 afrormosin-7-O-glucoside CPD-10077 0 - - - - - -
M461T331 0.229800374 0.000882504 0.004329004 0.022398529 0.042258816 0.972222222 0.833333333 1 1.48396883 Vv:V_S 0.192482658 2.01E-09 down 7655 M461T331 461.1258068 461.1231557 461.1273216 330.605 326.42 335.531 26 26 5347558 2515649.038 5980671.677 2162113.133 2416913.397 2277177.329 2945655.573 6824930.485 5945332.867 5450810.816 5133255.703 5118623.304 5085389.805 3992389.052 5259913.322 16081998.93 8777503.578 23080792.81 10432682.94 2376209.83 14008440.31 124887.5203 702134.8226 214714.8292 290246.7996 211091.9252 230151.6444 [665][M]- [M-H+CH3CN]- 421.102 6 22 2006 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M462T331 0.27047399 0.001352304 0.004329004 0.027727027 0.042258816 0.972222222 0.833333333 1 1.343963235 Vv:V_S 0.154395982 1.21E-09 down 7676 M462T331 462.1299355 462.1263004 462.131068 330.94 326.42 335.531 26 26 1274227 475923.1101 963958.0025 429652.2638 465178.0342 454223.371 539451.2588 1037474.519 959144.5459 914303.6676 852928.3401 855573.5955 844111.4679 703130.5933 1000537.832 2266095.561 1279010.602 4165072.282 1503720.369 445384.2994 1949270.251 37522.723 136622.8785 48170.979 67447.12667 49878.52571 55206.13125 [665][M+1]- 6 0 0 FALSE FALSE 0 0 1 1 Cephamycin C06566 1 N-monoacetylchitobiose 6'-phosphate CPD0-2501 0 - - - - - -
M463T321 0.238999044 0.001753034 0.002164502 0.030633567 0.031479303 1 1 1 1.923254904 Vv:V_S 0.578025056 5.57E-08 down 7690 M463T321 463.0840126 463.0824271 463.0860894 320.824 302.234 331.525 30 18 229701 91384.9638 51374.52995 85551.26526 119557.7237 121945.5624 168737.0398 115529.6936 226074.3045 88622.97916 44162.572 72944.22 253883.9312 100221.6737 108487.0305 277550.1679 312294.1306 852466.9562 88321.68 112948.0566 244631.0705 268327.7002 279698.2844 52723.12672 827391.7144 56223.43456 70731.1566 [670][M]- [M+Cl]- 428.114 1 15 397 TRUE TRUE 0 0 1 7 Quercetin;Gossypetin;Hyperin;Myricitrin;Quercimeritrin;Bracteatin;6-Hydroxyluteolin C05623;C10050;C10073;C10108;C12639;C16410;C17763 7 quercetin 3'-O-glucoside;quercetin 4'-O-glucoside;bracteatin 6-O-glucoside;quercetin 3-galactoside;quercetin-3-glucoside;quercetin 7-O-glucoside;CDP-ethanolamine CPD-11684;CPD-11685;CPD-8635;CPD-13509;CPD1F-437;CPD-8006;CDP-ETHANOLAMINE 0 - - - - - -
M463T331 0.322689067 0.002047661 0.004329004 0.033462153 0.042258816 0.972222222 0.888888889 1 1.488000159 Vv:V_S 0.151522359 0.019570149 down 7697 M463T331 463.1308402 463.1213918 463.1323072 331.319 311.29 335.531 26 25 229701 104058.6714 230111.0891 109486.5823 111424.351 107962.4536 144333.1305 243454.4932 227419.8549 210530.7469 213736.4902 204072.0537 198634.2738 171953.4027 196258.1435 499079.7478 278490.3693 820507.6168 337537.134 105476.9682 411139.132 49886.5302 62221.33906 42469.60613 47875.09387 45892.95058 43643.64185 [665][M+2]- 6 1 141 FALSE TRUE 0 0 1 0 - - 1 p-nitrophenyl-β-D-cellobioside CPD-13199 0 - - - - - -
M464T331 0.32651066 0.00280353 0.004329004 0.038097023 0.042258816 0.972222222 0.833333333 1 1.535121678 Vv:V_S 0.171991176 0.072724182 down 7714 M464T331 464.1326195 464.1237315 464.1345396 330.752 323.032 335.531 26 25 37922 23189.09375 37433.19138 18641.22341 19388.39194 16935.68325 24104.11354 42678.85279 43526.209 36994.92305 35557.77532 35519.26088 34877.43 28495.5718 39162.28216 88962.72 48731.9395 138129.8274 59898.04722 17735.16154 74024.85 17320.196 17777.02841 11101.37774 27790.7015 7767.443408 7953.938217 [665][M+3]- 6 0 0 FALSE FALSE 0 0 1 1 Temocaprilat C11373 0 - - 0 - - - - - -
M464T459 0.235228705 3.36E-06 0.002164502 0.002730403 0.031479303 1 1 1 1.443676254 Vv:V_S 0.54832025 0.223771195 down 7709 M464T459 464.0314371 464.0276749 464.0345362 458.904 453.681 462.096 19 19 7177 14166.50514 11206.74664 8278.297143 16028.84129 11177.3675 11964.01752 4979.185556 7688.54925 3356.3625 6577.260667 6102.235421 3873.57579 2443.49 13057.27975 16670.40818 29921.57196 34656.74015 20891.43747 20608.7 31276.68211 913.3411765 428.5808105 0 562.2090193 629.3640137 917.5533088 9 1 74 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M465T189 6.023331718 0.000584228 0.002164502 0.018168261 0.031479303 1 1 1 2.278100427 Vv:V_S 0.298895371 0.024009667 up 7730 M465T189 465.1479981 465.1359467 465.1494974 189.1825 175.263 206.664 32 24 15742 20256.71023 47472.20905 35363.45313 59042.29589 33153.10915 21047.13 41553.41714 36952.9685 35098.86789 38992.6175 39477.08741 73244.17955 78660.51222 69502.33427 11417.88537 7624.150345 12558.51675 9891.935958 4238.810435 12223.935 98447.55734 108827.5046 22059.54643 30022.78767 65986.67417 115996.4223 [677][M]- [M-H-H20]- 484.169 53 16 76 TRUE FALSE 0 0 1 0 - - 1 indole-3-acetyl-glutamate-N-beta-D-glucose CPD-9573 0 - - - - - -
M466T190 3.796815538 0.000525505 0.002164502 0.016807603 0.031479303 1 1 1 1.954290427 Vv:V_S 0.267856239 5.91E-08 up 7745 M466T190 466.1514385 466.1453367 466.1539371 189.5225 176.401 201.643 24 22 3494 6635.334124 11854.14711 18144.54008 13717.45263 7236.939 8441.508236 11584.63514 8861.290952 7579.066 8141.908421 10909.68188 16232.25819 15375.9067 16964.32147 1249.625 2572.402861 4041.08034 3188.528958 1607.399191 3692.38875 17319.1819 30251.88232 15146.71505 13172.61268 22118.80539 28496.6865 [677][M+1]- 53 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M466T26 0.152681997 0.003818439 0.008658009 0.044574894 0.061815982 0.944444444 0.75 1 2.455009674 Vv:V_S 0.43803167 0.145865073 down 7751 M466T26 466.3023204 466.2986533 466.3046287 25.5435 22.613 26.795 14 14 8885 1235.495271 4607.555385 285.3902404 1128.26025 182.2796646 1049.003149 159.599483 304.3570279 696.5208318 748.917 619.3124775 557.7748913 332.9006104 718.2127902 2493.669672 4506.42 7262.304622 8199.61625 5741.036231 2311.949896 733.7447273 3549.723077 4211.291667 1734.417588 19558.93925 3706.64263 [680][M+1]- 4 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M466T459 0.119783349 4.71E-06 0.002164502 0.002730403 0.031479303 1 1 1 2.23280011 Vv:V_S 0.48650756 2.83E-08 down 7742 M466T459 466.0307778 466.0263611 466.0348236 459.464 456.235 462.096 14 14 6151 8500.747182 6203.796231 5543.444731 6883.863889 5857.742222 4542.627516 4078.75423 5284.072876 8277.837895 6112.437333 6019.114846 2034.597642 1390.585693 5364.929571 12766.936 21904.80156 22762.18194 17712.326 12688.72714 21144.72421 1367.642857 639.6570511 1037.489423 1290.763631 216.1776489 1140.510864 [675][M+1]- 9 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M467T401 0.248695999 0.001069098 0.002164502 0.024168167 0.031479303 1 1 1 2.287997996 Vv:V_S 0.328049132 1.06E-08 down 7756 M467T401 467.0596201 467.0498298 467.0620286 401.081 394.392 414.987 17 16 3759 3400.670455 3803.129429 2212.03669 9043.304696 9863.085624 7613.613372 5647.8786 10497.86794 11661.07433 10197.74972 10619.1883 10930.79661 4284.06 7254.435964 9996.28 18949.09126 8419.572 10938.08375 10868.37794 12663.41662 4565.539125 8136.429761 8190.521689 7805.510984 7269.419866 7801.013947 22 0 0 FALSE FALSE 0 0 1 1 Cromolyn C06928 0 - - 0 - - - - - -
M468T188 2.295920335 0.003106099 0.008658009 0.040289319 0.061815982 0.944444444 0.777777778 1 1.405341935 Vv:V_S 0.208624766 0.011224621 up 7771 M468T188 468.1500056 468.1473444 468.1514655 188.0885 176.933 197.804 18 16 1709 8101.348038 4622.832947 6326.095268 4881.649333 2803.882722 3608.888136 3847.68 3424.3395 3659.933333 3735.3827 3930.688826 6389.953267 6115.694545 5705.24 2776.846048 2394.263584 4158.699829 2311.308636 1365.69274 4180.166274 10511.05533 11418.68426 2437.042174 14068.60923 18331.00129 6508.933727 [677][M+3]- 53 0 0 FALSE FALSE 0 0 1 1 Indol-3-ylacetyl-myo-inositol C04611 2 indole-3-yl-acetyl-myo-inositol L-arabinoside;N10-formyl-2,4-diaminodideazafolate INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE;CPD0-1574 0 - - - - - -
M475T460 0.0710291 0.000173973 0.002164502 0.010562059 0.031479303 1 1 1 3.143569094 Vv:V_S 0.421955556 0.107519003 down 7860 M475T460 475.0467325 475.0349132 475.0490384 459.697 448.611 470.88 17 16 5468 1145.6215 7531.273494 10582.84067 7730.97282 1537.177778 1046.54 10112.0327 16071.90163 13177.04632 13580.226 16910.244 5641.419688 4349.298316 14076.504 15023.29168 42644.92748 12298.5291 17656.6183 4712.62597 49243.22068 6852.9494 6675.373899 2621.153687 18074.47667 3619.231458 5101.031095 [M+Cl]- 440.088 9 3 65 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M476T157 0.076387448 0.000645404 0.004329004 0.01875091 0.042258816 0.972222222 0.833333333 1 3.247293842 Vv:V_S 0.348842086 5.67E-08 down 7889 M476T157 476.2728615 476.2697003 476.2748659 157.181 125.971 169.568 19 15 11525 2294.11663 16061.62712 2496.69448 7678.163385 2126.1896 8868.480333 21728.69349 11600.70081 15146.932 10845.72522 11219.5209 24074.88604 11090.56957 23640.74048 91112.99157 14801.05275 162936.8644 42670.0575 111193.9924 81633.14477 33248.26908 21874.12621 19694.3568 19362.04584 13249.55432 22288.65203 143 8 54 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M476T211 0.143550593 0.001541876 0.002164502 0.029022673 0.031479303 1 1 1 2.847408573 Vv:V_S 0.202031421 2.55E-08 down 7888 M476T211 476.2726627 476.2698731 476.2740371 211.2345 207.476 217.31 14 13 5486 856.6922284 4398.966346 673.693276 4719.413887 1231.643132 4108.698792 7118.122461 7658.863 8016.015913 6623.101203 6294.861053 9731.11 13024.77559 8442.546667 19493.36771 15706.11769 26146.08235 24238.17288 38514.42158 59061.16975 8989.1835 8507.455638 10333.4192 5614.898157 6486.104706 8841.724325 86 5 35 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M476T315 0.455836643 0.001013573 0.002164502 0.024020461 0.031479303 1 1 1 1.433333741 Vv:V_S 0.282180969 0.289908671 down 7884 M476T315 476.2067572 476.1998001 476.2121305 315.3425 303.243 329.489 22 20 4786 5203.717163 7134.304675 7121.253418 9901.053682 9341.451 4989.438543 11704.83844 6463.75808 10311.1456 12151.81 12179.49673 11216.25884 5331.021667 12608.89055 14997.77621 17546.48217 11630.89684 14630.361 16850.904 17654.70735 5753.037 7158.8955 8130.618941 6334.25422 14511.82404 6963.056722 [M+Cl]- 441.248 43 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M477T157 4.846743103 5.28E-06 0.002164502 0.002730403 0.031479303 1 1 1 2.366578348 Vv:V_S 0.491486158 4.91E-07 up 7892 M477T157 477.0018091 476.9952233 477.005319 156.541 151.86 161.881 13 13 1396 3309.175258 1608.386769 2864.975082 1342.991294 3024.994677 3173.796885 2253.170045 1991.98219 2909.974891 923.4684643 613.3233333 1881.161765 2944.485882 4029.765304 1154.19075 1471.64917 1439.809113 1482.20475 1541.702704 1528.982 4746.24 1715.077 2390.384663 4752.977484 1558.609544 3889.738246 67 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M478T326 0.46965139 0.004378684 0.008658009 0.048656291 0.061815982 0.944444444 0.777777778 1 1.024686494 Vv:V_S 0.217462426 0.027923487 down 7922 M478T326 478.2610412 478.2565353 478.2636241 326.412 324.559 330.691 20 20 3433 13553.69045 8904.787824 16153.43742 9330.838287 6120.320361 9680.510647 9849.388889 9007.072941 9826.308 8269.262652 10138.31841 7799.47 5383.82675 8505.092714 15370.15677 11743.46767 23646.93951 10538.25882 4079.870429 16712.1498 2543.59 1105.780579 1211.822891 3139.978939 1836.750909 2689.634094 37 0 0 FALSE FALSE 0 0 1 2 Lythramine;Cytochalasin C10604;C19954 0 - - 0 - - - - - -
M478T441 2.844686857 0.001053635 0.002164502 0.024168167 0.031479303 1 1 1 1.785254135 Vv:V_S 0.29926681 0.277199175 up 7910 M478T441 478.0546622 478.0519071 478.0645785 440.9455 426.186 453.064 24 22 3608 13556.21572 16112.97619 28633.74107 9036.164375 14086.07304 10527.63548 7740.853 5485.514864 12754.03618 8244.49529 6103.372769 7983.981125 6410.6725 7752.429 6906.085111 5377.001118 9262.96425 4713.380051 2659.5399 4598.345 6591.811364 8282.734783 5990.305556 6913.751619 7896.45413 6852.994624 77 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M479T329 0.027101157 0.004079448 0.004329004 0.046383089 0.042258816 0.972222222 0.859722222 1 2.86390258 Vv:V_S 0.094259539 0.070289784 down 7927 M479T329 479.1146748 479.1124851 479.1211051 328.5705 325.533 334.219 18 18 670203 22675.25834 16038.18304 49471.11576 27109.7744 19188.4482 14468.43345 338426.3155 341550.7458 331842.5874 321533.5895 300540.2636 352271.1725 289716.0894 323626.6687 1087972.13 580602.4779 438622.8273 617853.1789 19586.90412 3195488.524 21379.68894 22654.65656 13274.17694 103570.5126 11658.99111 2775.023 [703][M]- [M+CH3COO]- 420.103 19 7 474 TRUE FALSE 0 0 1 1 Cefepime C08111 0 - - 0 - - - - - -
M480T214 0.238626699 0.004109642 0.002164502 0.046524692 0.031479303 1 1 1 2.235138054 Vv:V_S 0.130833957 0.040299813 down 7953 M480T214 480.3050096 480.3028911 480.3058349 214.0705 210.509 220.752 24 24 12876 2771.376429 5321.724318 734.8080284 6342.02381 2814.357411 6744.88935 16608.78341 16615.19786 16006.8019 16655.73426 17062.34724 24722.67643 23496.13814 22228.31359 12346.93077 12527.13032 29917.59204 17563.48875 21349.42474 28536.48179 26314.69781 27459.50358 48199.85625 21725.45262 28643.15541 34490.58588 [706][M]- [M-H]- 481.313 [2M-H]- 481.313 71 17 150 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M481T174 0.239239619 0.001039472 0.004329004 0.024168167 0.042258816 0.972222222 0.833333333 1 2.180684509 Vv:V_S 0.41681259 0.245557107 down 7974 M481T174 481.3084646 481.3067501 481.3107306 173.645 164.18 185.963 23 21 3346 3516.785139 7021.349571 2306.90659 4569.044 2268.879135 2791.801091 17058.79523 8244.731143 3015.20505 13378.28319 12157.14636 21003.75565 17696.22057 10651.5096 12730.9654 5340.538435 27259.29948 15218.9595 13193.66595 25807.98497 18662.38275 9531.259711 3360.022159 10027.52556 8109.039156 5096.876273 [707][M+1]- 98 0 0 FALSE FALSE 0 0 1 0 - - 1 emetine CPD-14817 0 - - - - - -
M481T215 0.262704601 0.000136942 0.002164502 0.009373293 0.031479303 1 1 1 2.157842484 Vv:V_S 0.163610058 0.105001769 down 7973 M481T215 481.3073931 481.3058133 481.3098418 214.7345 209.922 220.752 20 20 4101 1390.645094 1722.774937 658.0974175 1426.206009 1064.571511 2130.334249 5008.274286 5117.5674 3806.53 4900.0705 4874.537053 6691.1795 6491.8665 7104.18569 4456.547136 4884.400789 8711.066667 4895.4839 6137.800304 8033.286857 7804.1825 12205.87567 17938.29375 6484.308714 7771.072 12181.35967 [706][M+1]- 71 0 0 FALSE FALSE 0 0 1 0 - - 1 emetine CPD-14817 0 - - - - - -
M481T34 0.11335287 0.000263702 0.002164502 0.012391371 0.031479303 1 1 1 1.882149718 Vv:V_S 0.095108793 0.059001642 down 7969 M481T34 481.2183014 481.210307 481.2209861 34.088 31.63 41.783 15 14 97000 198.3094597 258.985757 82.96924337 58.40361834 147.6243439 102.7343188 6751.473667 8173.292417 7563.961875 8484.76125 9215.817273 9135.06 8840.314286 7852.805714 741.1289368 0 1120.862 615.5543491 0 501.1053387 15666.36889 10318.67 37377.302 2528.286413 187628.2429 29066.55 [M-H-H20]- 500.237 5 1 643 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M481T401 2.210003994 0.001178881 0.002164502 0.025499434 0.031479303 1 1 1 1.106035626 Vv:V_S 0.350197892 2.44E-08 up 7960 M481T401 481.0964921 481.0900277 481.0997876 400.887 391.876 423.28 24 21 5468 31881.381 33279.86344 27382.71561 25308.85053 23026.89814 18607.47413 7907.429245 4756.843765 5649.770667 10594.74482 10210.15678 5931.272714 11391.93074 4982.3564 22574.40558 9481.045696 14335.32065 25314.35595 8603.774444 16486.662 5214.050947 5478.267261 6077.766042 4337.96675 3191.308 9598.950364 [M-2H+Na]- 460.127 22 5 76 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M483T170 5.624140849 7.45E-05 0.002164502 0.007324376 0.031479303 1 1 1 2.539299542 Vv:V_S 0.382782891 0.255904983 up 8000 M483T170 483.1952724 483.1918939 483.1965759 170.016 162.13 178.218 25 24 5172 33217.383 16018.90846 67364.47132 30830.9144 23804.76009 30972.6 32121.40645 20533.352 17523.2575 16763.45693 31413.31893 14161.28824 13011.51789 20871.48753 8971.264667 2864.464118 3373.094118 4106.302931 1772.837706 7864.557531 37996.38305 58584.84391 10520.54365 19843.71667 33724.25973 17757.84316 [714][M]- 98 7 27 TRUE FALSE 0 0 1 1 Hydrocortisone C08178 0 - - 0 - - - - - -
M483T330 0.268879543 0.000462262 0.004329004 0.01567707 0.042258816 0.972222222 0.833333333 1 1.961012441 Vv:V_S 0.315533351 0.05073967 down 7993 M483T330 483.095752 483.0913675 483.1021913 330.255 327.452 333.594 15 15 5126 6658.731378 7611.049286 7325.365491 6140.611667 4734.441444 3677.9025 8405.57085 8380.387286 8064.994385 5467.545579 9606.76425 14146.03799 5761.3262 6162.7133 14677.41033 5203.881429 13056.52079 12310.45789 5169.313868 16753.45937 19050.8391 7436.239667 21262.19147 12717.1299 15878.78144 17694.05718 [M-H]- 484.102 [2M-H]- 484.102 6 1 56 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M483T41 0.179701247 0.003606352 0.008658009 0.043540593 0.061815982 0.944444444 0.777777778 1 2.281461059 Vv:V_S 0.228884665 1.75E-08 down 8003 M483T41 483.268507 483.2659274 483.2767327 41.273 32.735 44.007 27 26 107214 8994.145 11493.46534 5660.783333 11916.50415 13349.95109 16877.42058 33594.62 17749.91111 19831.7592 21107.65333 22481.53756 30217.25 22567.275 21120.30764 36603.39269 13686.66667 157100.958 44493.68 27891.87288 122092.3769 68380.25739 55098.21176 43796.80595 54452.405 38112.23213 49371.673 [715][M]- [M+Cl]- 448.304 25 9 327 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M484T168 3.465728304 0.002773359 0.002164502 0.038097023 0.031479303 1 1 1 2.049934527 Vv:V_S 0.420116819 0.069855807 up 8009 M484T168 484.1982374 484.1930819 484.2013055 168.1105 161.115 188.97 16 16 1709 5724.605211 5131.791538 12512.12397 9004.090323 7125.932727 5721.473333 2859.516261 3904.842857 5823.961945 8117.123543 5631.203962 3539.916 3585.679667 3263.076474 2186.098087 858.4615385 3839.366192 1179.816605 425.4453896 3020.466543 23143.11963 10053.75 4000.320844 8266.526839 10666.45389 9251.02238 [714][M+1]- 98 0 0 FALSE FALSE 0 0 1 1 Acriflavine C11273 0 - - 0 - - - - - -
M484T176 0.141061717 0.000550516 0.002164502 0.017307482 0.031479303 1 1 1 2.577604336 Vv:V_S 0.353067867 0.148036226 down 8012 M484T176 484.2703898 484.2616462 484.2747159 175.587 160.4 178.726 14 13 1595 361.3704249 272.5832955 52.29804611 274.8641846 174.4674032 368.8218182 1215.14375 655.576 646.6583333 843.3165 631.8609375 1395.693153 929.0110474 469.2432353 2813.025067 736.1806864 6021.7635 1558.512522 1396.603435 1743.014308 2251.2 1429.916603 1854.468689 715.1842041 2031.701158 1037.616096 [M-H-H20]- 503.295 41 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M484T315 0.166013584 0.001179689 0.002164502 0.025499434 0.031479303 1 1 1 2.129243807 Vv:V_S 0.463184154 4.04E-08 down 8011 M484T315 484.2708317 484.2682315 484.2742149 315.2265 310.905 320.786 14 14 5810 4377.299054 4513.217131 4988.881086 10289.88359 8010.964661 4995.744682 11066.37398 9715.639571 9156.20665 5291.053333 9191.276261 18275.21267 3252.721333 6916.7595 9636.598424 11309.59835 5458.125 6345.537388 6222.612956 8547.587904 33849.40323 21590.09775 7954.704832 2991.556353 13656.11235 15292.686 43 2 84 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M484T41 0.186042154 0.002695116 0.004329004 0.037531281 0.042258816 0.972222222 0.833333333 1 2.263477773 Vv:V_S 0.164104762 0.151987096 down 8010 M484T41 484.2712579 484.2656524 484.2739799 41.241 39.762 43.287 25 25 23645 2403.016 3118.714286 1306.554759 3185.252476 3247.374 4576.485 7053.926 5583.794857 5628.45 6481.79 4969.339524 8380.750308 5887 5336.2966 10051.237 4389.33 37011.80642 10514.106 7696.377 32895.75941 22518.84 16750.44 12077.48571 15585.52829 8588.7422 11997.204 [715][M+1]- 25 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M485T206 5.758435017 0.003211558 0.008658009 0.040953865 0.061815982 0.944444444 0.75 1 1.86128043 Vv:V_S 0.170400412 0.029586395 up 8026 M485T206 485.1829272 485.1817012 485.1863453 206.004 196.719 209.688 22 21 54343 210341.8872 76523.834 348016.0808 35885.97571 58643.31124 96424.0903 44384.02968 45293.60033 46452.72385 45605.96979 44605.61532 69300.29869 71154.23248 67222.26618 23965.30316 20704.28882 18512.8455 27892.9772 12525.38791 80498.63421 12813.73693 3244.608 7105.137172 15604.67351 12233.39192 11175.97835 [721][M]- [M-H]- 486.194 [2M-H]- 486.194 118 18 59 TRUE FALSE 0 0 1 2 Rutaevin;Nafenopin C08779;C11608 1 N10-formyl-2,4-diaminodideazafolate CPD0-1574 0 - - - - - -
M485T234 3.100476037 0.002638245 0.008658009 0.037200206 0.061815982 0.944444444 0.777777778 1 1.941949848 Vv:V_S 0.127335313 0.079518087 up 8028 M485T234 485.1827105 485.1810187 485.1849458 234.299 229.586 239.573 14 14 6539 40247.6437 11795.27873 33853.25625 11836.07592 16203.8325 16707.7899 10087.3565 9053.136903 11418.39365 8987.512044 9884.507391 14332.02335 13429.44946 12749.83007 9227.108429 6732.605713 5236.278018 6128.751598 2582.605105 19463.51182 15754.07656 14197.418 5698.882521 10239.63652 9381.199878 9446.016706 [M-2H+Na]- 464.218 89 5 124 TRUE TRUE 0 0 1 2 Rhizocticin;Rhizocticin C17960;C17961 0 - - 0 - - - - - -
M486T206 5.85544462 0.002953393 0.004329004 0.039452117 0.042258816 0.972222222 0.833333333 1 2.205608185 Vv:V_S 0.173292212 3.42E-08 up 8043 M486T206 486.1864002 486.1839482 486.1937984 206.079 190.64 210.615 21 21 15697 50466.73773 17567.613 82311.6467 8344.911556 18084.92447 23528.63121 9570.452889 10144.91881 10446.62939 10184.42697 10614.21707 15514.35732 16243.85817 15133.0221 6143.514444 4803.2778 5965.604672 6352.2132 1324.356429 19837.9392 6196.348828 7031.54653 3603.625535 4752.663901 5013.747275 3026.897143 [721][M+1]- 118 0 0 FALSE FALSE 0 0 1 1 Myxothiazol C15674 1 myxothiazol CPD0-1244 0 - - - - - -
M486T331 2.296515714 0.002886926 0.004329004 0.038849425 0.042258816 0.972222222 0.833333333 1 1.418854195 Vv:V_S 0.26514349 0.216452876 up 8041 M486T331 486.1746115 486.1649242 486.1781115 330.898 323.41 333.825 23 23 6835 18156.155 15046.60983 28684.70138 12336.83945 10833.521 9875.04 8451.723462 6206.666824 6376.790588 8880.762587 7398.43875 8455.391 3808.078154 5840.028571 6627.372353 7372.669434 7711.532842 8437.934118 2812.572869 4806.771667 8618.125765 7878.574846 16937.655 10451.80378 4613.609412 7872.024857 [720][M+1]- 6 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M488T200 4.882937968 0.000963398 0.004329004 0.023395113 0.042258816 0.972222222 0.888888889 1 2.17777442 Vv:V_S 0.28499393 0.135366656 up 8067 M488T200 488.1572239 488.1554613 488.158775 199.532 191.968 202.745 20 20 4687 44351.8316 19167.46252 39849.93665 8012.33 20368.73432 43038.1984 4982.985714 6550.019457 6536.788147 8405.016 5707.63275 11272.57184 12837.01958 9903.27 6988.273925 5952.571458 7893.575355 5861.877895 5675.98605 14457.3015 7647.238781 7652.038493 6393.285473 8230.409841 8975.984202 6874.531351 [M-2H+Na]- 467.188 113 4 9 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M489T197 6.733874676 0.003385046 0.002164502 0.042342678 0.031479303 1 1 1 2.283550049 Vv:V_S 0.129120985 0.080881805 up 8085 M489T197 489.1928898 489.1898214 489.1942635 197.094 179.729 202.745 31 24 15126 11078.87609 48148.88368 91622.07167 47866.33133 27756.4375 15997.43646 30731.16545 33607.37352 32846.74605 37867.48011 29663.5365 48243.94278 44828.7696 37801.23514 5049.328947 10801.11338 5585.550667 9636.816 2692.155105 10437.82522 53821.60005 59410.04895 26503.77105 18928.0423 108079.3369 54350.80752 [730][M]- [M+CH3COO]- 430.18 139 13 87 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M493T203 0.109913914 0.001737257 0.004329004 0.030633567 0.042258816 0.972222222 0.846527778 1 2.686649516 Vv:V_S 0.157850624 0.10446233 down 8121 M493T203 493.0395476 493.0369494 493.0408601 202.848 198.156 206.676 17 17 3193 1581.759336 781.9921799 793.3695752 762.3171553 1169.1156 2419.750533 4280.40944 4719.47183 3565.76016 4236.30963 4396.279826 6184.517731 5676.27545 6217.181935 18507.4642 10121.85217 10519.47648 23608.61208 1297.271275 16118.012 3430.6735 2206.731258 14538.96288 2618.579579 5221.476483 7164.551565 90 4 49 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M496T172 5.534212824 0.000352912 0.002164502 0.013829052 0.031479303 1 1 1 2.318157013 Vv:V_S 0.415592549 0.019361802 up 8160 M496T172 496.117596 496.1111534 496.1187316 172.136 161.868 198.36 15 13 3318 7348.301389 4477.066241 4009.009174 2734.491001 2234.616915 4161.818368 2881.684786 4359.3984 3711.089412 2937.019444 2474.16 8044.440231 6801.261946 3181.866667 2600.469902 751.1695557 918 2103.340098 976.4020657 3686.471862 9499.179526 6954.717749 20484.97942 14060.35041 1026.898182 1337.278111 98 1 44 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M496T279 0.28420458 0.001447749 0.008658009 0.028074181 0.061815982 0.944444444 0.75 1 2.053490754 Vv:V_S 0.314044378 0.069586962 down 8161 M496T279 496.1338851 496.1266796 496.136219 279.185 255.27 289.175 41 25 22791 5436.091429 20336.31984 9516.944357 4485.863529 6957.632941 3797.825071 51395.87689 36153.69439 41990.014 39578.52358 33269.21053 25445.77529 26187.86667 59719.0009 35826.18279 20776.00622 50938.85011 14290.958 12364.9246 21649.49382 55365.22667 74155.38188 15757.35494 73241.73913 17043.936 80622.42316 [740][M+1]- 21 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M498T399 3.183192866 0.001087879 0.004329004 0.024455515 0.042258816 0.972222222 0.833333333 1 1.377195071 Vv:V_S 0.294373582 0.233921456 up 8184 M498T399 498.1097233 498.1008032 498.1115324 398.623 380.435 404.009 26 22 22856 102319.2643 81418.791 99155.6805 67213.81241 67581.47954 37996.99808 7223.250938 11044.13933 15013.33198 12360.47209 7675.517857 14547.5693 15374.9881 19493.72232 17547.95 17110.24381 36690.69623 55629.41517 23101.28333 25580.94503 5629.230222 6577.7625 6632.57216 42132.52345 2292.136 6876.170999 153 3 79 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M499T401 3.365101662 0.001216368 0.004329004 0.025804693 0.042258816 0.972222222 0.833333333 1 1.465223906 Vv:V_S 0.234819216 0.236635915 up 8195 M499T401 499.1068161 499.1046155 499.1091569 401.492 392.399 403.998 20 20 73160 377647.0929 326673.549 415604.536 219011.7725 214969.6159 134442.5705 32247.936 25308.3299 47166.68227 30472.93484 51057.45476 42795.77289 33955.432 43285.03922 59764.78464 51955.77682 94415.33063 196637.181 62860.5581 66879.65303 14168.02182 11776.2306 43697.99235 19076.34167 20944.45032 24223.31339 [744][M]- 22 14 470 TRUE FALSE 0 0 1 1 2-(alpha-Hydroxypropyl)thiamine C21017 0 - - 0 - - - - - -
M500T310 0.307918822 0.002167732 0.002164502 0.034032734 0.031479303 1 1 1 1.752539375 Vv:V_S 0.181077005 0.175414885 down 8211 M500T310 500.201631 500.1988783 500.2034394 309.862 307.634 314.51 19 19 7860 12249.95308 3319.019043 6823.9375 7784.06 8423.27475 2281.515 18866.27853 11295.93818 15510.70839 12406.05638 16241.84912 19487.74275 13496.7998 15453.8395 21642.99775 26443.3785 13109.50623 15467.12813 22475.74588 32453.8027 4399.079077 5444.782758 2053.329233 4631.408259 6847.352196 4283.527425 [M-H+CH3CN]- 460.181 36 2 71 TRUE FALSE 0 0 1 1 Benazepril C07701 0 - - 0 - - - - - -
M500T401 2.523372016 0.004609593 0.015151515 0.049956301 0.087016147 0.916666667 0.666666667 1 1.352040618 Vv:V_S 0.204340159 0.158546817 up 8207 M500T401 500.1103004 500.1067556 500.1128107 400.7475 392.399 418.791 18 17 19899 88138.09286 63228.414 79087.884 48604.30692 56173.25353 30886.758 12373.92651 11954.9016 14429.31441 16917.64225 10824.4999 12541.50378 10172.43789 11329.15342 15249.39478 16055.30259 25887.88517 51011.40738 15033.194 13326.421 7430.761905 6340.585593 16215.28613 8280.322277 9578.98541 7779.805868 [744][M+1]- 22 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M501T269 0.017940417 0.00094008 0.002164502 0.023194799 0.031479303 1 1 1 3.086859161 Vv:V_S 0.054352929 4.18E-08 down 8218 M501T269 501.098746 501.0947783 501.0998803 269.366 249.089 274.106 25 23 530527 39916.89865 8806.043634 30899.87574 10815.89683 10980.42448 11761.813 393217.1679 396335.1213 432856.5345 387556.1026 362434.6042 471438.1942 446031.2868 407316.5709 1654305.858 809197.6722 955961.8684 918065.6494 31953.21694 3525467.072 5934.438652 9467.786855 3371.7305 7670.597697 3528.747227 6835.925805 [748][M]- [M-H]- 502.106 [2M-H]- 502.106 30 13 1095 TRUE FALSE 0 0 1 1 Mersalyl C11336 0 - - 0 - - - - - -
M502T175 0.196906691 0.00183896 0.002164502 0.03118305 0.031479303 1 1 1 2.127671018 Vv:V_S 0.270581674 0.256454753 down 8242 M502T175 502.2888177 502.2861617 502.2905165 175.077 166.87 186.31 17 16 2504 1835.549538 2306.161839 912.9735947 486.1466667 869.3322089 2857.227696 11857.01875 10471.68687 5184.408857 7228.399115 8686.33325 10706.10482 14565.81638 12643.34408 4606.502857 4451.081805 21460.77497 8702.802 4053.956071 14754.41808 51491.62769 17695.79436 4184.222054 37673.49467 10039.51409 6935.11926 [M-H]- 503.295 [2M-H]- 503.295 41 2 34 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M502T215 0.16824868 8.60E-05 0.002164502 0.00760228 0.031479303 1 1 1 2.32693447 Vv:V_S 0.198042363 6.56E-08 down 8241 M502T215 502.2884406 502.2846447 502.2909849 214.661 210.672 220.752 17 17 5769 722.0712419 638.5639836 413.9804112 812.2366257 259.8624836 1204.576248 4346.771429 4146.776364 3476.666667 3277.2025 3812.080857 5630.749091 5642.686364 6213.303783 4299.144001 2434.409108 7183.139191 3281.635375 2286.427288 6961.7372 10326.12555 16253.0601 12091.13067 18778.06216 11317.26853 11969.33682 [M-2H+Na]- 481.313 71 1 34 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M502T269 0.01951413 0.001607588 0.002164502 0.029814361 0.031479303 1 1 1 3.185896333 Vv:V_S 0.034808706 0.026077234 down 8232 M502T269 502.1021517 502.0993923 502.1034802 269.49 265.576 272.361 17 17 155824 11072.34579 4119.119258 9054.476591 5012.952234 4940.035782 3808 115122.9021 115062.9195 117079.209 107657.7324 118151.0153 127505.4785 124977.2542 116467.8936 465022.8917 206470.799 265911.5086 260628.658 8525.406095 940478.1418 7139.407583 5390.744541 6126.652832 4672.416037 2443.144293 2688.568307 [748][M+1]- 30 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M502T305 0.227146256 0.000524728 0.004329004 0.016807603 0.042258816 0.972222222 0.833333333 1 2.269002742 Vv:V_S 0.266797787 0.220521783 down 8237 M502T305 502.2182115 502.2149186 502.2199602 304.716 302.593 309.997 13 13 4101 3862.500917 1413.21731 3398.565202 3027.065832 4862.304975 1768.139982 9903.222 7198.783691 7765.273638 6614.651455 5431.392857 9406.069105 4645.818818 6180.75 9801.335118 16818.76438 4791.0555 11666.76516 12041.71944 17007.48947 5212.6 4562.111008 2075.422129 5177.074502 4281.122413 4511.640425 64 1 142 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M503T273 0.330514309 0.000351472 0.002164502 0.013829052 0.031479303 1 1 1 1.63121028 Vv:V_S 0.45197602 5.46E-08 down 8255 M503T273 503.186785 503.1830319 503.1917415 273.0565 268.14 289.175 16 16 29456 13839.2592 5860.14245 5461.760614 6340.748471 8724.469 14958.72 3223.4592 20069.08345 21034.26281 18077.26399 17638.9024 16519.11358 9189.585167 27427.66174 17254.53333 12371.25339 32701.18245 16205.382 8901.928421 26901.9261 42049.21442 59659.01029 205038.6629 36152.67038 15094.59531 23136.42334 7 4 194 TRUE FALSE 0 0 1 1 YC C13760 0 - - 0 - - - - - -
M504T172 0.153142593 0.000529407 0.002164502 0.016863849 0.031479303 1 1 1 2.46780733 Vv:V_S 0.340296513 0.297574095 down 8269 M504T172 504.3040722 504.294235 504.3067105 171.911 155.945 184.602 19 18 4143 1090.912091 6690.328153 2063.998282 4177.577348 2824.013401 3193.547049 14720.88015 6674.5325 6699.471917 11998.95515 11054.88906 19664.42573 15546.25658 18862.05482 14265.30814 12764.45375 42751.14421 36245.76624 22739.07084 47407.72287 12427.84228 2533.556316 3432.024435 21449.42218 12033.45501 2367.87478 98 7 36 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M504T213 0.160867703 1.19E-06 0.002164502 0.002379111 0.031479303 1 1 1 2.729059348 Vv:V_S 0.100534834 0.064623922 down 8267 M504T213 504.3043157 504.301701 504.3059572 213.301 209.202 219.242 19 19 5810 1824.71364 2337.168 1958.854351 2666.764864 1496.268627 2242.779994 5622.142545 5244.329419 6164.99905 5751.203586 5234.263458 6472.385054 7943.5024 6982.754654 14471.44644 7824.933458 20009.81111 16326.08314 10300.27483 19999.64568 10720.64618 8016.69 24773.26526 11440.66254 11134.66824 14640.54832 162 4 24 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M504T45 0.046965675 5.94E-05 0.002164502 0.006671108 0.031479303 1 1 1 2.967650115 Vv:V_S 0.659722846 0.053895901 down 8268 M504T45 504.3041358 504.299283 504.3070929 45.137 43.31 48.807 16 16 6493 949.4174329 1310.451438 471.7355347 1035.0295 869.6515104 1190.430206 3465.831 7092.574125 6205.61445 5894.616375 5525.259 1391.106397 675.324 1512.092962 10550.36929 1373.602503 10959.19871 4512.6094 5358.302857 2938.663574 6899.415765 13245.73305 30498.3 18739.58706 12603.20175 20516.433 91 1 15 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M505T404 0.20990663 0.002344223 0.008658009 0.034998762 0.061815982 0.944444444 0.75 1 2.233915374 Vv:V_S 0.261993716 0.238535196 down 8275 M505T404 505.1145176 505.1089111 505.1163237 404.491 396.204 407.209 13 13 6835 5394.929842 3480.970477 8271.059512 1654.481944 3020.553025 3125.805309 7447.2342 11492.64789 9955.848889 7193.7888 6734.655529 5481.422231 10148.82 8156.331813 14820.79455 24458.82581 20461.66133 26653.212 3304.529377 34525.53831 6359.698526 6400.44317 4417.163686 11669.58618 4378.842076 6033.358808 [M+Cl]- 470.14 22 1 62 FALSE FALSE 0 0 1 1 Plumieride C09797 0 - - 0 - - - - - -
M506T168 0.186596716 0.001141598 0.002164502 0.025107244 0.031479303 1 1 1 2.314835327 Vv:V_S 0.246353906 1.40E-08 down 8292 M506T168 506.3195174 506.3153096 506.3245401 168.304 164.513 177.746 14 14 1468 1348.095844 2348.761727 1911.322753 3056.727567 1388.4098 2567.866912 9525.1872 5547.8248 5393.566175 7623.913237 8534.735892 9632.36211 6254.162485 5782.571379 2497.627455 7082.899277 14454.36444 16914.66866 3936.628411 14865.85405 12541.32267 4036.935407 1914.148604 5959.42219 2834.422365 1866.439907 [M-H+NH3]- 490.304 98 1 41 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M506T171 5.150331261 0.002653634 0.002164502 0.037256634 0.031479303 1 1 1 2.171311326 Vv:V_S 0.325983951 0.246413333 up 8285 M506T171 506.1284181 506.1266113 506.130772 170.975 155.202 174.946 20 20 22227 28034.42067 35495.17014 29207.82874 11075.18306 24478.81704 17872.08867 8274.75285 7667.030304 4882.3955 6205.953 4920.158333 7814.022222 3342.451273 4459.065526 3960.835706 750.847 2800.833846 8144.891381 1414.762 8862.56625 44354.36118 27050.38285 3097.513728 193292.7147 3872.302065 20590.22988 98 6 66 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M506T212 0.295579381 0.000877641 0.002164502 0.022398529 0.031479303 1 1 1 1.777597084 Vv:V_S 0.105090852 0.066545547 down 8291 M506T212 506.3193506 506.3167614 506.321306 211.778 207.476 218.462 21 21 4102 1565.058765 1561.372079 1406.060853 1254.900299 608.0624466 1871.42228 3275.06904 3129.397333 2993.67 2903.9634 3608.594 3810.952316 3976.452381 4284.610385 4429.662391 4138.811476 4494.912074 4808.461263 8350.304786 3350.645789 12101.13911 9897.6528 27344.944 7746.321476 8767.11115 12398.35543 86 3 50 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M507T313 0.218841986 0.00258042 0.015151515 0.036660962 0.087016147 0.916666667 0.693055556 1 2.001767308 Vv:V_S 0.158123957 3.46E-07 down 8310 M507T313 507.2754167 507.2741585 507.2783918 313.3425 311.043 318.946 16 16 7177 24926.89296 15639.44563 25579.20165 12689.02165 15724.9125 5715.3525 35695.70631 33051.00776 36024.93606 27556.76434 37166.321 41878.13882 25540.11679 34492.16271 65457.42667 33075.43939 47415.83304 41966.49258 5908.579311 57726.74079 6649.85328 5536.050659 6151.11079 4958.488775 14841.61386 9209.16709 24 4 76 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M508T330_1 0.272055859 0.002569568 0.002164502 0.036660962 0.031479303 1 1 1 1.678226067 Vv:V_S 0.218040488 7.35E-09 down 8316 M508T330_1 508.1343588 508.1317178 508.1395223 329.807 325.65 332.909 15 15 23677 4829.364353 916.56 5450.895976 3618.255882 3603.738532 5630.08419 16908.2254 18637.86667 18489.9693 14666.022 14966.51217 15525.10444 9687.078917 15217.3462 11263.06483 6965.799417 7590.303309 7500.024902 3699.043902 26640.12873 33798.00343 62869.96143 30175.7424 51516.93136 39188.39273 35612.11 6 0 0 FALSE FALSE 0 0 1 2 N6,N6,O-Tridemethylpuromycin-5'-phosphate;NIK250 C07027;C11212 0 - - 0 - - - - - -
M508T330_2 0.250516931 0.004436563 0.025974026 0.048752619 0.119093028 0.888888889 0.666666667 1 2.00763654 Vv:V_S 0.246004544 1.54E-08 down 8322 M508T330_2 508.2792451 508.2771986 508.2829944 329.575 322.506 335.155 17 16 5126 4030.799828 4950.964982 33906.33381 4792.9 5878.480486 5422.316275 12005.41592 11768.35059 11852.30118 10166.97631 11505.83205 10040.33821 6509.953154 7546.498438 29509.08163 15178.68012 22300.82807 43035.63781 4323.574118 17456.3886 1854.535714 3778.857793 8342.138389 1678.711907 3706.145199 3050.793367 6 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M508T469 3.543839449 0.003770432 0.008658009 0.044145478 0.061815982 0.944444444 0.777777778 1 1.818564449 Vv:V_S 0.653470851 3.02E-08 up 8314 M508T469 507.9486515 507.9465781 507.9567957 468.648 459.51 477.649 13 13 1709 1681.246019 636.8020935 1070.913734 2794.908417 2263.7625 4965.396111 5790.5258 2706 3998.8 3833.145372 3121.1565 6305.108571 14584.5488 3119.168 2246.6775 1536.422193 1054.317932 4029.806497 1814.641479 1598.352539 10458.20673 9089.813333 4091.643111 4067.5635 3001.936787 3934.106129 9 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M509T41 0.24673782 0.001052571 0.004329004 0.024168167 0.042258816 0.972222222 0.833333333 1 2.032252226 Vv:V_S 0.178449099 1.57E-08 down 8340 M509T41 509.282776 509.2780082 509.2852587 41.08 39.762 43.287 25 25 15963 2648.0325 3715.943364 2153.583333 2284.626667 2825.187 3466.7835 5495.584286 3430.442 3861.88 4615.138 5398.492839 6288.62 6263.518311 4429.381091 8762.631111 3773.142857 20641.54365 11024.10375 9510.0348 15280.86246 26784.05 19776.44 12192.31538 22364.2837 10337.92333 13788.55 25 1 105 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M510T143 4.816655765 0.000181898 0.002164502 0.010641229 0.031479303 1 1 1 2.155730864 Vv:V_S 0.269413532 0.194243765 up 8348 M510T143 510.1683069 510.1664926 510.1700622 142.9785 126.348 153.656 18 15 4402 32872.79125 21097.6585 62272.38733 23788.61929 48331.70921 24866.14421 10547.12168 10048.27292 5698.360571 11509.2274 8582.710556 11669.13015 14563.32255 16430.38455 5791.5936 8511.343385 12928.02727 7770.043714 3194.195806 17521.9337 7961.316435 7385.531312 7716.688733 6017.694315 6599.418325 7301.634867 [760][M+1]- 67 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M513T266 0.16737535 0.00361301 0.004329004 0.043540593 0.042258816 0.972222222 0.833333333 1 2.412621282 Vv:V_S 0.261578225 0.254333934 down 8373 M513T266 513.0995786 513.0974714 513.1096529 265.743 251.326 270.352 17 16 8202 32339.56911 9060.888231 6292.613897 10166.8938 3143.736 10260.44742 36105.52828 25892.44716 30704.37536 14584.22755 31443.0027 36282.81931 47470.29618 30366.70445 127510.7822 63222.52714 60652.50709 34147.37322 11853.05376 197680.3381 31894.75384 18304.04079 25301.64847 38096.85789 25802.4507 25280.20459 [M+Cl+NH3]- 461.103 44 2 37 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M517T329 0.186815802 0.0044363 0.002164502 0.048752619 0.031479303 1 1 1 2.142206999 Vv:V_S 0.189203987 0.181325373 down 8410 M517T329 517.1148598 517.1117605 517.1240619 328.631 324.063 332.607 20 20 25474 9080.5578 5651.968292 4791.767105 8762.372635 5659.025583 7816.31425 18685.55426 13805.35333 19534.62343 20083.79229 14525.15118 19821.41625 15128.0955 24386.854 47424.60458 26721.0702 23595.85925 24275.76111 8890.736111 124539.7594 12564.45 7561.525263 10285.82522 9131.890154 11155.3439 9542.173227 19 2 163 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M518T329 0.353758796 0.000643591 0.002164502 0.01875091 0.031479303 1 1 1 1.866980506 Vv:V_S 0.178108762 0.154154493 down 8420 M518T329 518.1177857 518.1137513 518.1222126 329.389 326.282 332.618 15 15 6151 7457.992961 5692.888174 7108.36356 2965.601111 6127.945641 4130.867143 5351.087442 7369.07864 9336.9985 8233.213063 6454.348412 8233.710529 8110.337647 6172.944231 15121.3293 12994.58004 15351.06294 17214.67425 7044.30743 32210.81419 8804.834545 8420.230262 11472.17234 6504.64856 6839.795966 9744.173378 6 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M518T492 0.339448634 2.85E-06 0.002164502 0.002730403 0.031479303 1 1 1 1.398691832 Vv:V_S 0.570799791 8.47E-08 down 8421 M518T492 518.1391459 518.1307171 518.1443535 492.227 481.357 513.73 36 26 32400 25133.78576 15712.3963 27916.782 19440.75 16806.0762 23534.86965 10139.48429 7611.793846 17568.21286 6495.544 5652.655714 8230.094545 3115.823222 18534.73796 30202.4958 33771.9792 70695.61076 21544.83786 16546.85276 46534.66816 19918.4504 22926.70947 5875.011 16401.35229 9922.683059 8813.307143 149 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M521T269 0.017864143 0.001666305 0.002164502 0.030351361 0.031479303 1 1 1 3.470188372 Vv:V_S 0.292026762 1.78E-08 down 8454 M521T269 521.0340392 521.031144 521.0364089 269.498 255.388 273.355 19 13 38529 1752.298929 2673.239782 3746.702393 1704.810893 1772.479646 1580.715104 9707.043733 18236.71667 14425.08211 10419.81111 12368.75344 18111.744 7973.554316 15168.67667 104807.43 31045.56818 151139.8114 37302.3465 1495.648743 216869.2878 0 1351.524495 1866.255936 1304.139313 1259.898521 728.1780363 30 3 306 TRUE FALSE 0 0 1 3 Thiamin;alpha,beta-Methylene;beta,gamma-Methylene C03028;C13740;C13741 1 thiamine triphosphate CPD-611 0 - - - - - -
M525T473 5.444538538 2.67E-05 0.002164502 0.004602265 0.031479303 1 1 1 1.745833067 Vv:V_S 0.239942919 0.21917927 up 8504 M525T473 525.0681943 525.0644499 525.071461 472.837 470.623 478.579 15 15 13328 52506.70121 14456.31 29578.185 14642.78211 20297.91176 34893.44894 1254.70225 2544.683192 1636.156284 2458.604015 2423.252719 3099.984375 2626.416 2924.550153 4488.882615 4453.500609 4167.048 8841.5805 5607.842727 5844.644474 2742.48 886.4349213 231.807636 514.8852539 1332.614355 1568.781559 131 3 124 TRUE FALSE 0 0 1 1 Bromadiolone C18596 0 - - 0 - - - - - -
M526T186 3.193933961 0.003707659 0.004329004 0.04394248 0.042258816 0.972222222 0.833333333 1 1.820264237 Vv:V_S 0.469204022 0.21423475 up 8523 M526T186 526.172083 526.1680481 526.1760783 186.234 169.066 196.319 21 17 1707 4322.599412 7656.704404 13805.75533 10351.08328 7605.260765 6547.011333 5821.643758 4064.781276 2172.136235 1256.1375 3360.942857 4933.245417 5277.5548 7871.423376 2901.061429 2537.556212 4570.125714 3438.700917 2559.767723 4916.46795 15646.4572 17956.20886 10197.97301 11071.86393 10264.5146 11247.61781 [782][M+1]- 117 0 0 FALSE FALSE 0 0 1 1 Daunorubicin C01907 0 - - 0 - - - - - -
M526T284 0.189021679 0.003138254 0.002164502 0.040544797 0.031479303 1 1 1 2.011182346 Vv:V_S 0.137969241 0.135324791 down 8527 M526T284 526.2722828 526.2679381 526.2750216 284.4605 273.961 289.811 22 22 7177 4572.474377 1683.66 1650.478923 4554.823173 2718.447347 3472.256471 23147.21686 23450.99815 19036.62622 21222.35139 19103.17129 24667.80789 17464.28703 23863.91579 15366.78888 7104.497812 54315.12135 7880.305 4710.33 17264.05053 52965.71275 33773.3072 12429.55339 18390.444 9005.283 19857.41419 38 3 59 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M531T386 2.045021301 0.00368998 0.002164502 0.043922486 0.031479303 1 1 1 1.011324141 Vv:V_S 0.30526749 0.278151024 up 8586 M531T386 531.1979196 531.1905269 531.1999725 386.156 382.533 401.048 13 13 14730 4417.689819 2524.367178 2572.545 4579.088759 2050.437459 3839.857572 7999.251 11687.03733 6574.441173 7022.7626 11608.01622 7278.5915 5724.48 8668.985769 922.1237183 1961.843994 1914.108401 1773.309128 760.1355919 2225.220961 46594.13846 11299.35716 3907.954286 6622.211765 15110.66048 18443.76164 17 2 78 TRUE FALSE 0 0 1 1 13-Dihydrocarminomycin C12431 0 - - 0 - - - - - -
M535T196 2.700670078 0.001744468 0.002164502 0.030633567 0.031479303 1 1 1 1.225958195 Vv:V_S 0.207153608 0.055452892 up 8616 M535T196 535.1879922 535.1798589 535.1901499 196.476 180.969 200.319 19 18 10584 5408.964765 9420.036419 4997.573207 4432.8739 7096.021791 11280.575 13617.98589 13775.76579 14823.25009 15704.46219 13566.88561 22313.18088 23435.01675 23526.06943 3139.900512 3684.243691 4381.331169 4230.087805 1738.787503 3113.787444 46491.4026 38216.04824 51613.42058 71176.91125 98342.46882 65086.64337 139 9 166 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M539T461 0.116871916 2.42E-06 0.002164502 0.002730403 0.031479303 1 1 1 3.070448775 Vv:V_S 0.232275811 0.029228918 down 8661 M539T461 539.0300209 539.0262771 539.0366354 460.741 451.801 468.231 21 20 6288 3283.574625 3053.983 2511.315382 1377.927653 2072.198088 1395.744 9695.903778 7924.0334 8716.463773 7237.144205 7888.344333 6047.027357 5335.884443 9825.92765 11140.80133 20298.36795 16276.32937 11260.09467 11718.65625 12602.16429 7317.6075 7849.575625 5240.81535 15715.47033 7379.109249 10068.70817 [M+CH3COO]- 480.017 9 1 443 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M541T462 3.133968729 0.003534291 0.008658009 0.043102354 0.061815982 0.944444444 0.777777778 1 1.687330136 Vv:V_S 0.664184434 9.08E-08 up 8677 M541T462 540.9349795 540.9315877 540.9423465 462.313 448.205 471.194 27 23 8544 14667.79625 12231.25221 5571.579 19884.71589 12419.64028 23850.25587 23451.65053 14175.1116 15568.991 24986.87917 22888.32611 64658.08685 77765.967 20410.65284 11265.39059 9700.2 28008.10714 15438.58911 3957.610286 18800.48089 21447.27536 12050.60663 24912.09662 6420.056363 12139.52237 9590.690069 [799][M]- [M-H]- 541.939 [2M-H]- 541.939 9 4 94 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M543T331 0.312301496 5.90E-06 0.002164502 0.002730403 0.031479303 1 1 1 1.986338764 Vv:V_S 0.407818061 4.19E-08 down 8701 M543T331 543.114406 543.1124948 543.123276 331.188 327.453 333.235 13 13 2392 4130.408333 5168.5381 4499.92553 5114.847726 4180.646776 4816.598659 10115.22521 7617.601294 5232.514286 5489.701125 6210.977861 6875.128527 2046.6692 5029.023517 6415.595789 5870.557816 9142.282833 5870.273846 4532.311835 10568.80607 5282.52516 9340.154253 5633.400009 3220.536353 5769.399433 8781.324502 [M+CH3COO]- 484.102 6 4 94 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M545T516 2.015095623 0.000239958 0.002164502 0.011874156 0.031479303 1 1 1 1.058238284 Vv:V_S 0.258281923 0.073520961 up 8721 M545T516 545.1304548 545.1267079 545.1333514 515.603 510.213 523.375 24 24 7298 27524.26757 11822.82231 26053.22077 22812.93429 17134.41968 19191.1725 6225.902222 4170.73125 4141.455438 5496.5616 5066.749187 8867.885263 7164.1935 4030.462897 14246.86413 11113.81884 10550.38919 13126.68604 10167.363 12928.61232 9181.770786 6133.284506 1861.3125 7418.892233 4079.357167 2509.891429 [804][M]- [M-H]- 546.139 [2M-H]- 546.139 105 3 346 TRUE FALSE 0 0 1 0 - - 1 afrormosin-7-O-glucoside-6''-O-malonate CPD-10081 0 - - - - - -
M547T348 0.264185871 0.003354337 0.004329004 0.042092388 0.042258816 0.972222222 0.833333333 1 1.885267702 Vv:V_S 0.74220276 2.78E-08 down 8734 M547T348 546.8779364 546.8706601 546.8820825 347.5545 340.968 352.777 18 18 2456 2498.907273 616.525 1964.130786 2148.077143 1558.802 3464.658 1444.879364 6074.88 5689.922857 3567.413679 3522.177 1407.957778 579.5878789 1269.57575 2261.355556 1927.550232 5339.949333 1351.1883 680.6663952 5302.740048 9505.566667 1163.598201 381.9270859 257.7989197 751.0286734 5427.032353 146 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M550T331 0.126314243 0.001005603 0.002164502 0.024004403 0.031479303 1 1 1 2.42325771 Vv:V_S 0.199217344 0.133192813 down 8768 M550T331 550.0572782 550.0545528 550.0634601 330.665 327.725 334.219 16 16 17429 3454.25 3741.396357 3091.448242 4157.853734 3616.210231 3211.479586 14408.22062 13771.18167 10465.02857 10762.21 10185.637 10827.69444 12045.55954 8670.319333 54036.17 48112.35147 29462.80667 14942.025 7492.275556 12122.77214 2320.453636 3763.894653 2223.473307 2881.578525 2766.799976 2175.024403 [M+Cl]- 515.097 6 2 124 TRUE FALSE 0 0 1 1 Coenzyme C19153 0 - - 0 - - - - - -
M552T330 0.19080636 0.003011707 0.002164502 0.039646357 0.031479303 1 1 1 2.161140065 Vv:V_S 0.149315399 0.070763014 down 8788 M552T330 552.0549113 552.0522236 552.0586032 330.192 312.463 335.531 17 17 7860 2628.811013 2052.5625 2717.791286 3017.27593 2843.933423 2804.531871 6157.869125 5735.16 6593.961538 5494.67 6496.672 7542.126313 5505.214143 4567.39 26099.85 23155.94081 15759.3 8408.925 4093.832222 5706.056 2555.44 1377.1 1818.990397 3822.536218 2754.920054 3142.575826 [M-2H+K]- 515.097 6 2 74 TRUE FALSE 0 0 1 1 Coenzyme C19153 0 - - 0 - - - - - -
M553T432 2.019571075 0.004068304 0.002164502 0.046383089 0.031479303 1 1 1 1.256896618 Vv:V_S 0.060819889 0.0535574 up 8795 M553T432 553.1023358 553.0953873 553.1048865 431.858 426.102 434.951 13 13 8885 22200.75652 25127.45367 42379.4175 21430.44325 18360.90379 17142.88667 12364.55455 12217.52118 12819.89387 14065.55455 12702.90942 12873.66889 13695.54759 13018.98637 15644.352 13645.52757 11353.84286 14747.39 7690.785882 13025.97665 18983.02367 12654.07471 11931.30552 26095.83961 8931.61095 10238.2527 [M-H]- 554.111 [2M-H]- 554.111 46 2 96 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M554T214 0.219915293 0.00049586 0.002164502 0.016164157 0.031479303 1 1 1 2.302843229 Vv:V_S 0.152897613 0.084872512 down 8813 M554T214 554.3406115 554.3382241 554.343574 214.4315 209.922 220.752 22 22 4007 616.17 1773.760833 679.0379831 1809.311636 1235.318051 2185.921739 6098.511793 6740.741579 5778.683842 5790.323318 6801.777778 9977.627917 8549.473684 7860.367286 4093.126401 5412.369857 9710.416667 7000.494281 7691.491889 10095.41877 8876.55 9609.5125 16173.61846 8349.56655 8151.614444 10902.36494 [814][M]- [M-H]- 555.349 [2M-H]- 555.349 71 4 37 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M555T269 0.307947691 0.002106086 0.002164502 0.033826363 0.031479303 1 1 1 1.96378143 Vv:V_S 0.327283808 1.44E-08 down 8826 M555T269 555.2489444 555.2463893 555.2544275 269.2645 257.729 272.596 20 18 2977 10613.29847 4926.608762 5317.125333 17006.75056 18156.25646 11543.13947 8749.906489 8369.546875 8091.793889 7961.006333 12368.19056 8559.370333 3291.834133 11679.4206 4914.808 9062.349825 15695.31588 7260.681053 3599.714286 22307.00758 13408.15 14206.63824 12405.4303 8676.103793 9768.802648 8426.490615 [M-H]- 556.256 [2M-H]- 556.256 30 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M555T433 2.729818408 7.43E-05 0.002164502 0.007324376 0.031479303 1 1 1 1.711624908 Vv:V_S 0.276854725 1.75E-08 up 8819 M555T433 555.1185657 555.1141824 555.1234737 433.4445 430.999 447.513 14 14 8885 7947.528152 7105.568324 8019.063956 10701.24713 8927.021444 5503.255721 14889.89252 9689.269591 9214.966235 10523.20583 8387.057778 8511.240652 17876.05023 10875.12783 6683.30671 5161.038524 7355.118871 5962.659817 5093.367364 7223.758625 25219.368 20583.07694 6528.063545 20732.12289 2643.822222 13233.5595 154 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M557T464 2.691707045 5.00E-05 0.002164502 0.006347318 0.031479303 1 1 1 1.456350236 Vv:V_S 0.096192833 0.09485223 up 8843 M557T464 557.0766124 557.0743577 557.0804509 464.045 448.803 473.571 21 16 11961 16324.36574 15154.67003 13155.51897 17911.37323 14385.74414 9983.428775 43562.7859 41273.273 42000.93357 46469.33276 44213.6495 45616.56368 40474.68613 53069.7825 4967.852225 4624.68546 5309.344724 6053.825112 3729.596329 9998.722711 51483.80752 21061.9934 29878.22933 59634.78792 23886.1814 32805.96088 [819][M]- 9 9 108 TRUE FALSE 0 0 1 2 Cyclic;GW C13050;C15635 0 - - 0 - - - - - -
M561T343 0.393493278 0.001034337 0.004329004 0.024168167 0.042258816 0.972222222 0.888888889 1 1.43741739 Vv:V_S 0.479554783 0.252316868 down 8881 M561T343 560.8923051 560.8883564 560.896533 343.001 336.202 349.141 15 15 726 2627.414211 1619.685737 3159.003783 2483.16342 2208.520389 1822.659333 2034.555714 2466.230621 839.776 2359.886707 2904.416542 1079.243333 723.8 2385.999409 1542.88264 1571.28621 2417.406214 1054.2 1902.869346 3562.662875 1782.7875 1672.249933 520.8045719 700.4092308 2060.660992 1313.971649 [M+Cl]- 525.914 96 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M565T459 0.314001765 0.0036787 0.008658009 0.043854564 0.061815982 0.944444444 0.777777778 1 1.627656095 Vv:V_S 0.358089601 5.93E-09 down 8923 M565T459 565.0798277 565.0725738 565.0848994 458.791 437.435 466.674 17 14 3417 5510.671098 2640.604019 5643.561208 2209.034033 2266.876208 2499.865448 21465.95736 17882.56093 13882.40526 12658.83572 15537.317 13417.68041 4878.436534 16436.12921 5380.531059 4190.543458 2245.774017 3022.79686 2240.56101 7091.97977 10470.32553 16126.80733 4550.09 17375.57484 11192.82588 7236.568267 [M-H]- 566.083 [2M-H]- 566.083 9 2 21 FALSE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M565T464 4.325032539 0.001910655 0.004329004 0.031985175 0.042258816 0.972222222 0.859722222 1 1.891090475 Vv:V_S 0.839392636 0.286274363 up 8920 M565T464 564.9035144 564.8966596 564.9071807 464.277 452.781 471.541 15 14 2734 3652.050674 1878.825 1481.963442 7652.5221 4937.748688 5425.99716 3806.473846 2747.443695 5112.770688 3254.327891 1195.887553 11017.47778 18572.27615 4989.218182 7667.88 3158.1 8524.610455 5931.244286 1786.213333 4382.313477 6388.782333 1558.912213 5498.2125 4470.904667 1968.191535 826.4972168 [M-H]- 565.91 [2M-H]- 565.91 9 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M567T517 0.327100077 0.002405386 0.002164502 0.035507651 0.031479303 1 1 1 1.797993531 Vv:V_S 0.220780906 0.214813126 down 8944 M567T517 567.1361146 567.1315282 567.1402521 516.8805 512.989 518.843 14 14 13388 4011.79342 2695.115014 3431.755646 3474.646627 814.6474167 2554.595223 5638.15913 3687.292 3205.243333 4704.559667 5040.667059 5678.1104 3357.847158 4802.3421 10918.21831 7677.786541 5386.962212 10009.30293 6491.459335 12077.19891 44820.93047 12416.64035 6457.647625 12072.63078 7115.2616 12877.788 97 1 110 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M568T325 0.380833548 5.69E-05 0.002164502 0.006671108 0.031479303 1 1 1 1.768925203 Vv:V_S 0.169348497 0.160249298 down 8950 M568T325 568.2225026 568.2152353 568.2290768 325.0715 313.31 338.931 18 17 3759 3832.633667 3295.516944 3163.818667 6080.347716 4834.30453 3866.231667 4578.78 4855.694308 3415.78 5499.271429 4595.865 5489.202667 6521.700077 4121.17 14447.82611 13885.83544 11057.53779 15109.18335 6357.404375 9576.698182 6205.189778 7152.925 7241.086589 7033.981506 9240.186646 5645.024423 37 0 0 FALSE FALSE 0 0 1 3 Celapanine;Decarbamoylnovobiocin;Aclacinomycin C09937;C12476;C18634 0 - - 0 - - - - - -
M569T324 2.873162605 0.002968738 0.004329004 0.039520596 0.042258816 0.972222222 0.888888889 1 1.771082571 Vv:V_S 0.199075317 0.022316256 up 8955 M569T324 569.1571667 569.1529451 569.1648453 323.828 321.653 328.559 21 21 9911 17947.02667 11886.353 19839.96574 25663.3875 33533.877 19810.58882 12331.06156 12254.43333 12761.98688 16727.85213 13310.56385 8699.28 12973.92915 13304.27863 6226.781167 7506.4545 3923.309231 7970.988235 13891.01636 12601.20105 11999.32267 12165.89549 10089.23411 9186.291779 12111.08981 8565.858 23 1 103 TRUE FALSE 0 0 1 1 OA-6129 C20814 0 - - 0 - - - - - -
M571T439 2.115336852 0.000546121 0.002164502 0.017256532 0.031479303 1 1 1 1.036955455 Vv:V_S 0.165116023 0.104861578 up 8967 M571T439 571.0913361 571.0853663 571.0930326 438.872 429.603 441.111 22 22 10252 59400.45367 36212.36338 38737.24174 40788.30636 40987.31429 42030.23629 39663.28294 33259.3875 43245.28 31071.4572 29379.3636 34500.94667 32492.39278 44295.503 23762.90328 12817.76906 29439.55043 24616.7818 11334.26752 24739.92857 3201.492556 7930.717522 10172.28435 10530.72412 7525.8698 6833.76336 [838][M]- 31 5 48 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M572T204 10.84443629 6.27E-05 0.002164502 0.006671108 0.031479303 1 1 1 3.189546053 Vv:V_S 0.149648684 0.105083478 up 8979 M572T204 572.1955419 572.1902631 572.1979175 203.751 187.066 208.475 19 18 5723 23527.86571 5533.972889 10417.29136 6007.954286 20841.4817 12074.85573 2731.240286 3091.572474 3376.460065 2403.587421 2937.265 4070.136471 4170.0578 3990.091438 1570.05 364.0802171 1152.7615 1119.278143 626.3755556 3529.292813 4919.0064 4945.217014 4820.148061 6721.544984 4936.073236 4915.315667 [M+Cl]- 537.22 90 3 32 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M576T216 0.33989967 0.00259139 0.002164502 0.036671711 0.031479303 1 1 1 1.743359335 Vv:V_S 0.250641814 0.060611892 down 9019 M576T216 576.325006 576.3179858 576.3290031 215.54 211.799 221.492 14 14 1442 1150.406392 662.2656411 356.4937256 436.3967419 252.6282369 755.7527809 1832.073756 1727.755556 1102.097504 1198.881836 1518.69949 2623.865684 1731.196267 1495.419692 1566.336947 1253.709987 2085.306235 1579.272087 1433.5574 1842.303596 4833.888 3288.902667 2695.886824 7061.12325 1586.74005 3063.753692 [M-2H+Na]- 555.349 71 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M578T213 0.289160011 7.68E-05 0.002164502 0.007374424 0.031479303 1 1 1 2.077060014 Vv:V_S 0.326710517 0.225006779 down 9035 M578T213 578.3399957 578.3368024 578.3440295 212.618 208.472 217.873 17 17 2050 950.4981491 1154.755885 1831.331595 1243.980529 1187.500056 1343.557603 2636.920565 2105.95 1813.48425 1594.520667 1451.246615 3245.385 3349.458489 3969.056 5957.872932 3248.707845 4285.661538 6247.704296 5786.119613 8455.127351 4547.266083 2812.660714 11959.75479 3468.159142 3967.194273 4505.226833 162 0 0 FALSE FALSE 0 0 1 1 Carpipramine C12896 0 - - 0 - - - - - -
M581T25 0.185000839 0.002227298 0.004329004 0.034230199 0.042258816 0.972222222 0.833333333 1 2.266333522 Vv:V_S 0.177513998 0.17084208 down 9064 M581T25 581.311153 581.3057009 581.3152211 25.039 23.071 27.308 19 19 8544 1363.797836 1781.022 591.0928871 1588.412 3509.718 879.579471 2753.390833 2269.41 2473.395429 2725.56 3130.12 2030.735965 3773.327333 3012.997 17152.57325 17997.36375 5279.823645 5237.6975 8487.0885 3035.541667 1017.338 2324.3935 3754.536 1536.438237 6408.66675 5475.27225 4 0 0 FALSE FALSE 0 0 1 1 5-Oxoavermectin C11978 0 - - 0 - - - - - -
M581T276 0.164170937 0.003623025 0.015151515 0.043540593 0.087016147 0.916666667 0.722222222 1 2.397552205 Vv:V_S 0.360678481 0.145844902 down 9061 M581T276 581.2174249 581.2137387 581.2248708 276.004 270.8 285.911 13 13 9780 6504.827413 1455.280909 5023.203433 3647.351813 3000.47876 5082.278913 5137.742941 4690 10115.06561 10889.9416 10964.7585 12092.12304 9031.405029 4659.508824 20135.37516 14631.7497 32871.355 26767.16068 2011.226667 33980.36132 11157.70943 13260.93942 5877.806478 7796.809494 5584.412842 17502.56861 [M-2H+K]- 544.262 7 3 114 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M585T427 2.285533758 0.000374637 0.004329004 0.014103552 0.042258816 0.972222222 0.888888889 1 1.563237096 Vv:V_S 0.141815028 0.12792538 up 9085 M585T427 585.1614211 585.1576352 585.1656509 426.652 416.457 444.021 43 26 6151 21478.483 15582.4725 19242.56667 9637.613176 17714.86667 20902.07476 14465.92078 14156.66647 17763.84913 17503.2 18141.20175 13085.09813 16735.21926 15308.65547 9075.234187 11071.2 8638.11 5854.769409 5556.581526 5943.964545 11746.31038 7367.903125 5788.1352 15464.42882 11275.86119 7406.686111 [857][M]- 80 6 107 TRUE FALSE 0 0 1 2 Amarogentin;Phyllanthostatin C09767;C10870 0 - - 0 - - - - - -
M587T415 2.507989016 0.002189425 0.004329004 0.034111677 0.042258816 0.972222222 0.833333333 1 1.678434429 Vv:V_S 0.296184183 4.86E-08 up 9095 M587T415 587.0849908 587.0803948 587.0898746 414.8615 394.604 430.252 16 16 6716 6590.493384 5470.1415 4104.4575 2602.0845 4536.448 2854.799417 4732.233665 4765.306814 3843.54 6731.545882 5218.807764 2501.157778 7329.455571 4994.40225 3849.256597 2049.734545 3061.441067 1828.742222 2944.411429 5150.317526 19734.90725 33545.48087 10217.965 12258.39068 11513.99395 14528.61493 176 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M589T481 3.897810461 0.002227375 0.002164502 0.034230199 0.031479303 1 1 1 1.607787435 Vv:V_S 0.178174797 0.162836909 up 9111 M589T481 589.1575864 589.1548975 589.1594727 480.849 472.968 496.544 34 26 38876 144282.9343 47308.10261 117687.4675 47842.43652 57258.55087 213098.8358 22076.51675 25178.17732 16920.01383 24363.11835 21718.69467 16472.32535 26076.60611 24158.63714 19497.94114 27606.95105 31319.67723 20724.03275 27789.39 35048.377 12787.24547 11698.94775 10527.79687 8427.114308 14509.67529 13812.33316 [860][M]- [M-H]- 590.165 [2M-H]- 590.165 27 15 498 TRUE FALSE 0 0 1 1 Biotinyl-5'-AMP C05921 0 - - 0 - - - - - -
M590T228 4.789559721 0.004399493 0.008658009 0.048752619 0.061815982 0.944444444 0.777777778 1 1.755969848 Vv:V_S 0.344095545 0.292566669 up 9118 M590T228 590.1530804 590.1461499 590.1584704 228.0935 226.346 232.732 18 18 13328 6687.923148 1007.329538 2437.3811 1183.326057 1095.6055 1693.628933 8887.146667 3870.185 5283.518889 4933.1695 3635.555 5798.356667 4268.905417 4565.574 610.1060715 172.3349566 628.6193275 211.7414474 89.88981459 1283.441967 22860.75385 12339.43455 31415.27273 5785.508571 10825.2325 18026.10449 14 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M590T477 3.040326904 0.001637151 0.002164502 0.030091041 0.031479303 1 1 1 1.371029952 Vv:V_S 0.211002662 0.14439738 up 9119 M590T477 590.1601084 590.1574044 590.1635721 477.312 472.968 496.358 23 23 9988 36378.525 15456.8 33378.39545 17505.85455 16061.33448 55186.05568 5028.64496 4882.751529 4830.967929 5626.82565 6634.837059 5735.4165 6764.68 3108.3 8077.129781 9798.849955 8336.660571 6884.086909 9847.041057 11011.06382 6218.93125 1109.093634 4698.281944 1804 4006.090286 3982.536798 [860][M+1]- 27 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M591T473 4.210436354 0.000854946 0.002164502 0.022087726 0.031479303 1 1 1 1.712564026 Vv:V_S 0.139658673 1.76E-08 up 9127 M591T473 591.1731424 591.1704835 591.1758252 472.66 466.603 480.429 26 26 83269 243543.6936 90816.05222 188391.588 82483.61253 99730.73563 269494.7579 26997.906 25339.652 29268.90895 25823.98944 27943.01488 28096.03594 24846.17333 37577.86581 24357.6753 37863.92143 38884.83229 25949.68505 20191.10744 35244.8005 16357.89867 15231.89253 12347.80226 10811.099 20860.4825 13753.37895 [861][M]- 131 10 983 TRUE FALSE 0 0 1 3 1,2-Bis-O-sinapoyl-beta-D-glucoside;Isoswertisin;Novclobiocin C04275;C12629;C12472 2 1,2-di-O-sinapoyl-β-D-glucose;7-O-methylvitexin 2''-O-β-L-rhamnoside 12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE;7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE 0 - - - - - -
M592T473 5.131135659 4.05E-05 0.002164502 0.006217088 0.031479303 1 1 1 2.026150042 Vv:V_S 0.091825706 0.081963959 up 9133 M592T473 592.1755362 592.1708838 592.1802022 472.7385 466.603 480.989 26 26 20676 60426.11368 24807.48 50373.55441 24866.89194 26552.001 70065.47482 8337.349632 7153.3125 8663.85 7022.129 9064.152 8147.266105 8589.310909 9094.375265 5429.724 11737.99235 11481.47914 7142.832083 4843.881 10874.98625 4152.1725 4764.2 3944.4975 4510.44 5201.2238 3149.027778 [861][M+1]- 131 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M593T329 0.378342112 0.000365466 0.002164502 0.014103552 0.031479303 1 1 1 1.573654518 Vv:V_S 0.209351809 0.101796847 down 9147 M593T329 593.2392621 593.2296771 593.2415538 328.658 324.14 333.589 21 21 7688 13310.93588 9322.222 22078.00922 27228.05352 17619.24593 14033.96743 23911.571 27711.47235 24997.53146 18127.85289 22797.68126 19856.51053 17813.2623 19202.307 37234.55557 45341.68028 41504.901 39279.328 30480.8787 55061.2666 13659.16243 13092.35974 18281.76978 6436.219636 6231.4875 11150.2093 19 6 237 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M593T383 0.051544041 0.002801565 0.002164502 0.038097023 0.031479303 1 1 1 2.901515157 Vv:V_S 0.113964134 0.09624254 down 9139 M593T383 593.1243517 593.1164114 593.1280008 382.982 378.763 390.314 13 13 8544 1134.776 2340.812105 2996.253264 2695.426202 1548.773063 2577.837888 13568.72735 16197.40155 13694.3109 16916.598 15621.69632 18272.81225 21576.35714 16443.66108 50712.26013 14595.99368 25269.13503 13078.83695 4884.855625 205474.6028 7949.470435 6662.510291 5725.033265 13240.00472 6681.384316 5349.318699 [M-H]- 594.131 [2M-H]- 594.131 2 9 55 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M594T328 0.382773087 0.001346371 0.002164502 0.027727027 0.031479303 1 1 1 1.775696128 Vv:V_S 0.254502108 0.219510171 down 9158 M594T328 594.2416649 594.2370209 594.2471537 327.827 324.703 331.823 17 17 3076 4436.254926 1825.400667 5700.761625 7531.13625 5508.361792 3686.209667 9357.135737 5530.9 7061.333333 8717.43535 6685.077706 9362.38688 4619.784 6409.327235 7789.563263 13860.76694 12389.5954 12504.95158 6111.104492 18533.4208 5556.705882 4651.916382 8067.579956 4804.453125 3791.254082 6091.499413 [M+CH3COO]- 535.219 [M-H+NH3]- 578.231 75 0 0 FALSE FALSE 0 0 1 1 Asperlicin C11688 0 - - 0 - - - - - -
M595T249 0.366514398 0.001822977 0.008658009 0.031045859 0.061815982 0.944444444 0.763194444 1 1.594367839 Vv:V_S 0.132098596 0.132701 down 9162 M595T249 595.1547018 595.1502295 595.1617619 249.3785 239.082 257.829 24 23 40355 21417.75 23249.03377 19250.0669 23994.6231 23296.96541 70718.87396 140075.2375 97915.83329 135103.1993 116825.1897 94714.71584 139616.7524 145943.3419 131758.9081 109536.4297 59199.78086 141101.5025 107007.4945 33982.30767 97057.08916 440531.7808 308215.7888 45135.73954 88726.92643 36014.61909 134523.7977 [865][M+2]- 48 10 97 TRUE FALSE 0 0 1 1 7-Methoxypradimicinone C06781 0 - - 0 - - - - - -
M596T249 0.39996479 0.003448532 0.008658009 0.04263043 0.061815982 0.944444444 0.777777778 1 1.632039029 Vv:V_S 0.172806344 6.97E-09 down 9168 M596T249 596.1621026 596.1525853 596.1659975 248.686 238.372 260.219 26 25 7518 9765.38612 6380.2305 8376.327 9438.86075 7013.394367 25452.57697 28647.219 30526.68455 36528.19702 33578.356 30793.83713 26902.25107 28681.92242 23070.314 34451.49264 18430.69297 42394.41372 33652.29379 10875.579 34938.93242 87834.32151 73361.11155 12045.0016 23388.64035 10084.49351 30857.06486 76 0 0 FALSE FALSE 0 0 1 2 Carlinoside;Neocarlinoside C10026;C10109 0 - - 0 - - - - - -
M601T146 8.40983383 0.001617926 0.002164502 0.029882249 0.031479303 1 1 1 2.498493908 Vv:V_S 0.144628189 0.124726077 up 9197 M601T146 601.1999417 601.1966196 601.2033254 145.904 143.181 151.489 14 14 4491 7386.947185 2723.770555 4545.940603 3522.128586 3933.373762 5314.861098 12941.29476 13765.52122 12717.87394 15164.93712 11000.491 16749.5645 11928.70422 11858.292 923.2597242 105.3498047 867.3690075 826.3663139 73.43093451 576.9309091 48202.63211 26096.151 6483.683692 8945.895207 25612.40948 17307.2055 [M+Cl]- 566.235 67 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M603T374 3.085430703 0.000767723 0.004329004 0.020958703 0.042258816 0.972222222 0.833333333 1 1.349909938 Vv:V_S 0.311892528 0.263701868 up 9211 M603T374 603.2237193 603.2209848 603.2283378 373.9715 371.183 382.734 16 13 5810 1650.421148 1044.517218 1085.272627 3153.661693 2631.212682 2836.919617 6365.181 7398.543941 7174.586857 5939.523333 12577.68764 8469.441429 9631.887611 13817.03583 656.2563123 576.6193237 907.3197998 1305.469973 515.9855608 781.2380515 21525.661 23505.55733 2100.060238 14994.92886 4776.306455 11305.245 84 2 56 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M606T322 7.284394808 0.000232998 0.002164502 0.011873686 0.031479303 1 1 1 2.642359859 Vv:V_S 0.129476882 0.069131574 up 9227 M606T322 606.1962473 606.187411 606.2002571 321.965 319.913 325.132 16 16 19255 54251.07817 18043.71108 24195.885 8707.254063 12482.59286 12186.57229 8685.522222 8555.096667 9834.484286 8281.306556 8530.726826 8254.642 9030.218412 6610.718571 3487.892686 1129.687238 3691.652308 3385.466356 1352.904728 4439.278344 4370.288462 4217.510298 6465.639278 2779.466941 7488.374359 4441.898748 [M+CH3COO]- 547.184 1 1 316 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M611T378 4.241402346 0.000397044 0.004329004 0.014735579 0.042258816 0.972222222 0.833333333 1 2.159797433 Vv:V_S 0.219194307 0.221675874 up 9271 M611T378 611.2487233 611.2421728 611.2498349 377.934 359.303 387.159 13 13 4101 13847.04531 11574 16164.26396 14590.43959 14278.89457 4349.666375 10194.63375 6355.248813 12472.81517 7922.511848 7382.476715 13054.52121 9922.044812 10400.96046 5578.137115 3088.544444 2934.23625 2791.562455 1468.32775 4075.054825 18391.82222 4788.116667 4631.703125 3548.437875 5220.814746 4545.275 3 2 45 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M611T423 27.53708305 2.05E-05 0.002164502 0.004350368 0.031479303 1 1 1 3.817649099 Vv:V_S 0.201284534 0.202075959 up 9272 M611T423 611.2506659 611.245099 611.2544251 422.65 407.895 427.162 13 13 4443 12727.89375 10274.29091 13183.79213 13233.47271 10055.039 10676.05385 4180.830455 3410.612 4141.994385 3860.107036 2850.935944 5620.195172 3022.892345 4208.742 656.861753 471.3093567 302.328 196.8391946 151.4149475 988.8213501 11171.38623 1492.444672 1400.266992 2866.737442 1559.927463 1121.104 102 2 74 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M621T442 0.116085231 4.54E-05 0.002164502 0.006217088 0.031479303 1 1 1 2.431365476 Vv:V_S 0.236330514 0.076729383 down 9323 M621T442 621.0608559 621.057902 621.0639716 442.423 439.919 452.6 13 13 19661 2303.819396 2442.740223 3101.443148 2301.678055 1765.523765 2269.032587 7675.138364 8542.402941 12162.37188 12764.31943 16755.81854 13950.23938 15339.59172 15592.49981 23706.54835 23651.40271 19802.47817 12894.59087 5162.759338 31322.66545 126219.7721 91413.9912 73191.58113 33501.27844 85191.6405 104542.8174 61 9 204 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M624T466 4.736811068 0.001330211 0.002164502 0.027542368 0.031479303 1 1 1 1.945984989 Vv:V_S 0.828396321 0.288308524 up 9338 M624T466 623.934097 623.9255911 623.9381081 466.458 461.61 476.66 15 15 2050 2104.872 3003.326857 0 1912.402498 6577.297875 2628.48877 5548.435402 4233.899778 1339.01 4714.888346 3714.2755 11651.10508 20002.68026 3330.965278 2478.434 1526.090069 2899.402105 2734.871765 1874.348843 976.9100952 4615.012235 3100.126678 2033.384167 1257.431383 2457.807692 2355.32675 [894][M+1]- 9 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M625T271 0.024637515 0.003530896 0.008658009 0.043102354 0.061815982 0.944444444 0.75 1 3.228555432 Vv:V_S 0.229694338 0.197371969 down 9346 M625T271 625.1509365 625.148837 625.1535621 271.041 263.889 273.679 16 16 212210 12458.35786 4677.340182 9180.251158 6409.918816 1306.645714 6565.741938 96178.355 158792.9466 111832.426 102186.3612 97457.74247 131883.36 124290.5433 82102.2965 336535.5293 111774.05 153482.9638 152933.207 4649.836578 967476.7344 30015.5355 33681.61597 27659.32092 17317.76327 11379.71269 14975.30354 [899][M]- [M-H+NH3]- 609.141 30 8 861 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M627T271 0.495226784 0.002524071 0.004329004 0.03647434 0.042258816 0.972222222 0.833333333 1 1.176871636 Vv:V_S 0.256465922 1.60E-08 down 9366 M627T271 627.2794066 627.2726086 627.2828939 271.057 267.166 274.582 13 13 7177 8003.609234 6264.070532 6254.97352 9365.968667 6456.9846 10290.78 5884.02 10271.09452 11595.66123 9849.347529 12225.48683 12817.09735 7491.313358 14164.16498 9027.835 7440.886371 10106.772 10558.24 2975.095 12444.65115 54036.16242 29559.72769 10433.31874 13457.73083 8733.947272 11469.72145 [902][M+1]- 30 0 0 FALSE FALSE 0 0 1 1 Primary C18098 1 primary fluorescent chlorophyll catabolite CPD-7064 0 - - - - - -
M627T383 0.120943954 0.002888525 0.002164502 0.038849425 0.031479303 1 1 1 2.410450931 Vv:V_S 0.196110138 0.189312271 down 9361 M627T383 627.1504867 627.1487211 627.1537632 382.83 378.143 384.001 13 13 9484 6750.318913 4198.244695 4912.436707 5924.73228 5997.01069 6113.284845 18372.08409 25263.51825 23657.198 22521.6936 22428.09292 25946.93435 34274.26263 16544.7651 65191.27143 34291.77358 22632.34642 29937.0294 8674.770799 145276.737 9068.100031 6020.292603 8311.613844 5230.67363 8070.405321 4904.598356 [M-H]- 628.16 [2M-H]- 628.16 [M-H-H20]- 646.172 2 2 78 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M631T443 4.15831316 0.000523696 0.002164502 0.016807603 0.031479303 1 1 1 2.078795924 Vv:V_S 0.130555735 0.10701173 up 9383 M631T443 631.1669124 631.1601265 631.168534 443.189 436.576 453.071 26 25 10401 40974.80338 16281.7159 19646.41286 15387.59368 14194.79789 55455.90109 19650.80168 20263.077 22997.61908 22296.65359 16622.05756 28088.39215 28176.92626 25510.70732 7973.636906 8998.206525 7165.993071 4329.33475 3622.465 11455.33333 14998.60146 6876.844765 25351.58722 7478.1 33232.1185 17212.77833 [907][M]- 61 10 86 TRUE FALSE 0 0 1 1 8-Demethyl-8-(2,3-di-O-methyl-alpha-L-rhamnosyl)tetracenomycin C20976 0 - - 0 - - - - - -
M632T379 2.571970183 0.004058582 0.004329004 0.046383089 0.042258816 0.972222222 0.833333333 1 1.311250523 Vv:V_S 0.078333974 0.018315013 up 9388 M632T379 632.1993623 632.1953976 632.2017724 379.317 370.39 381.55 14 14 3759 8602.22 2824.317028 5227.07687 12802.3805 7915.32 6323.802936 14354.02461 15237.27206 15640.94464 15021.61023 15641.99632 19487.76083 20546.95789 18126.60409 2428.910854 1507.001728 3575.436592 3119.571855 4374.275208 3389.656736 5010.747 2787.893433 19288.84148 1398.897673 6286.83485 7156.508127 3 0 0 FALSE FALSE 0 0 1 1 Heme C00032 1 ferroheme b PROTOHEME 0 - - - - - -
M632T444 4.554332917 0.001107889 0.002164502 0.024745174 0.031479303 1 1 1 2.094733723 Vv:V_S 0.292116026 0.088031077 up 9387 M632T444 632.1709327 632.167505 632.1780956 443.5095 436.911 447.566 20 20 4025 13815.1004 5013.683364 6808.346111 4024.052941 4272.470588 16524.65135 6220.910188 5723.757 6703.97625 7066.736 5840.555294 8418.55028 8886.329647 13377.10349 3108.567471 1817.1198 2249.7995 653.9949417 1089.796875 4802.635318 4098.666857 1469.860413 7417.999231 1333.469151 9008.695385 5269.575316 [907][M+1]- 61 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M633T439 5.052555531 8.31E-05 0.002164502 0.00760228 0.031479303 1 1 1 2.483499471 Vv:V_S 0.135948347 0.129656342 up 9394 M633T439 633.1816871 633.1750094 633.186989 438.5035 427.894 441.797 26 22 8502 22706.28056 11447.105 10540.02545 13063.7502 7816.77 29948.37188 9350.993826 8234.711529 10551.28163 9700.192941 11884.11828 9943.201238 14066.43611 10514.02212 3021.994182 3899.244444 3298.026843 2096.776333 2287.452383 5812.986667 10920.78738 7439.199231 7699.100227 5356.579636 10521.93438 7728.824 31 1 50 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M642T327 54.409949 1.86E-05 0.002164502 0.004271423 0.031479303 1 1 1 3.682461941 Vv:V_S 0.148226748 0.082977284 up 9433 M642T327 642.3785663 642.3750534 642.3797823 326.7705 323.887 330.326 14 14 39729 8040.172857 61168.13328 39694.2225 131387.1689 36973.53 33132.67272 18967.32094 18880.49625 15660.38583 18524.63207 19537.0122 18982.93243 15056.33186 14860.497 690.0728498 885.8411418 2259.34012 1305.974121 220.2633911 441.3558786 0 441.7861816 805.8280658 482.0378592 0 0 [916][M]- 37 3 198 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M643T461 0.355133823 0.001905576 0.008658009 0.031968163 0.061815982 0.944444444 0.777777778 1 1.433245513 Vv:V_S 0.498207391 1.16E-08 down 9435 M643T461 643.1671222 643.1584468 643.1698502 461.345 453.681 470.36 25 25 6493 24637.19188 20261.76267 28587.71747 12287.10363 14606.18727 21203.43944 13532.01844 21074.14837 21858.36178 21686.312 21122.78496 7146.9644 1856.498765 21255.45113 12281.07695 10678.40314 14949.59865 10729.60843 9076.610588 10290.5681 32321.67794 21384.79884 5311.436 7505.795455 12622.21053 16336.62519 [918][M]- 9 4 126 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M644T425 3.215332024 0.000435929 0.002164502 0.015123494 0.031479303 1 1 1 1.811834521 Vv:V_S 0.141248007 0.125890595 up 9442 M644T425 644.2000185 644.1919156 644.2045032 424.996 415.907 437.811 23 19 2017 6655.369118 4334.35125 4971.6504 7177.8395 7281.861286 5787.4105 4381.480462 3649.65382 4884.335 5339.8275 3678.987333 4520.690909 4857.4035 5476.723857 3460.089357 1176.7 3393.424167 1791.1515 1075.973657 1352.076667 2772.54 1595.139321 1182.024336 830.317208 1555.068587 2303.661 80 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M644T461 0.262660743 0.002238286 0.004329004 0.034262323 0.042258816 0.972222222 0.833333333 1 1.797981004 Vv:V_S 0.559098529 2.17E-08 down 9441 M644T461 644.1697596 644.1639264 644.1747173 461.479 453.725 465.785 20 20 3076 10761.08198 7365.024 10918.12857 6168.497211 5963.930556 7336.45 5631.533471 8369.007316 8040.842333 5889.263333 7859.611111 1455.831 465.2680664 8931.3546 5022.395375 4187.685699 6058.482118 2032.34 2027.119293 1690.51929 12308.802 8411.485154 1898.90987 0 4740.721333 4509.063143 [918][M+1]- 9 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M644T470 2.698157674 0.002533373 0.004329004 0.03647434 0.042258816 0.972222222 0.888888889 1 1.058874953 Vv:V_S 0.586723102 0.033071524 up 9439 M644T470 643.9761652 643.9737326 643.9823673 470.362 464.367 480.989 14 14 3759 778.2749176 232.8870065 418.2875977 221.5069362 414.1875916 480.4349177 5123.281857 5385.323333 4456.744286 4496.077091 3790.737818 11489.409 16329.43759 4208.016154 450.5404489 223.8112793 209.0797852 922.3268956 389.0402258 454.4349452 24127.53859 24107.7375 13027.08232 27329.57813 9454.803474 13516.668 [917][M+1]- 100 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M645T423 2.442354835 0.000206563 0.002164502 0.011286372 0.031479303 1 1 1 1.407012994 Vv:V_S 0.106679812 0.04183265 up 9448 M645T423 645.1831568 645.1809152 645.1851932 423.4 415.952 426.427 21 21 33382 89537.37907 104945.3843 140338.0112 105196.0608 104051.8182 188728.1256 83388.94536 76960.182 91070.14925 78106.66556 86521.08295 79063.417 72412.57529 87042.99537 57163.27087 53591.868 53208.35065 43258.142 28731.69982 28786.70836 37322.4375 27219.77628 23919.46945 20826.54986 39358.61084 29827.76015 102 21 593 TRUE FALSE 0 0 1 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 2 12-demethyl-elloramycin;unsaturated gellan tetrasaccharide CPD-16638;CPD-13187 0 - - - - - -
M649T421 4.621260355 0.000497169 0.002164502 0.016164157 0.031479303 1 1 1 2.358103262 Vv:V_S 0.202002629 0.201205645 up 9471 M649T421 649.2039519 649.1999662 649.2130873 421.122 407.721 440.951 24 22 6151 7233.382857 10601.57333 18981.37075 8777.255882 7277.017286 15788.52 5466.8898 5270.618571 5541.977333 4473.688067 2770.998 6228.237375 6772.330714 5349.390063 3384.244263 3167.868 3374.63 4272.326182 609.1408217 2058.269286 5115.650625 4390.507789 2158.903992 7143.88087 4474.644 5263.993824 137 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M654T280 0.181750409 0.002236254 0.008658009 0.034262323 0.061815982 0.944444444 0.777777778 1 2.059918919 Vv:V_S 0.646928963 0.074020414 down 9492 M654T280 654.1270161 654.1205953 654.1348004 279.91 270.84 286.798 13 13 3417 783.1092448 853.8196564 499.4267578 492.9169523 1606.728571 445.1749784 10639.44175 4021.978364 3988.4234 3169.77 3525.946281 3132.026296 2419.536133 3316.4062 3345.443595 874.746 7189.972 3423.809803 787.3581214 5430.296969 17813.38094 18224.24557 1596.721891 9563.295625 1994.894847 8443.021444 21 0 0 FALSE FALSE 0 0 1 1 Luteolin C12632 1 luteolin 7-O-β-D-diglucuronide LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE 0 - - - - - -
M663T270 0.012976538 0.000620089 0.002164502 0.018692949 0.031479303 1 1 1 3.408928325 Vv:V_S 0.088205521 0.042266477 down 9522 M663T270 663.1518436 663.1428161 663.154607 269.513 256.596 275.108 22 22 251649 10430.18786 4673.669765 13918.571 8014.737362 2902.4712 4093.38875 230019.2931 219229.4592 249127.319 224482.8541 214031.2421 258709.0721 228399.797 197405.3163 752251.5 401658.048 520120.1223 510994.5565 13466.59483 1418836.611 9940.233333 8794.334136 5723.012718 3434.989565 3361.284581 1162.644545 [929][M]- 30 12 642 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M664T22 0.015109837 0.002542323 0.002164502 0.036501818 0.031479303 1 1 1 3.821395157 Vv:V_S 0.554355938 0.126472664 down 9528 M664T22 664.0588952 664.056452 664.0631854 22.0475 20.463 24.568 16 16 51488 786.9713636 5876.118 732.105 92.49998728 7114.716667 8.248314051 101.8918318 112.9435045 232.255432 194.3041754 323.3061416 92.60419709 60.20010967 250.3777816 117830.5264 22621.32427 10021.21929 14669.32223 54949.5495 8457.792 636.8125 6129.134 28092.03857 356.3922353 11027.211 5085.2025 [930][M]- [M+Cl]- 629.098 26 12 126 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M664T269 0.025523287 0.001517114 0.004329004 0.028832494 0.042258816 0.972222222 0.888888889 1 3.153020678 Vv:V_S 0.070097771 0.036555563 down 9529 M664T269 664.1546733 664.1536988 664.1566881 269.366 265.576 272.159 15 15 86878 11937.70432 1825.900195 6100.627714 3140.130753 2942.666054 3623.017627 75224.6658 76945.7637 85643.96545 75578.867 77070.20124 91502.05257 83839.74823 71225.56471 263291.875 134930.6429 182486.6148 178976.9086 4806.126 469879.68 3240.122 6766.700207 5340.430324 3987.943542 2211.414317 2991.713832 [929][M+1]- 30 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M665T270 0.057196175 0.001092446 0.004329004 0.024488221 0.042258816 0.972222222 0.833333333 1 3.04276075 Vv:V_S 0.091594902 0.029289385 down 9534 M665T270 665.1569681 665.1527876 665.1594747 269.513 264.313 278.311 18 17 21411 8158.659683 998.431561 1881.385105 2612.868232 3562.18631 1819.965049 27114.26698 26700.92 27993.69426 26971.76429 25048.10124 28769.06773 26202.09375 22728.59625 72517.9664 38371.11667 49868.3081 50538.83165 2879.586133 126416.1563 3266.397273 25930.66899 5665.919405 5414.272194 5769.707182 8245.965824 [929][M+2]- 30 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M665T314 0.28919482 0.002529236 0.004329004 0.03647434 0.042258816 0.972222222 0.888888889 1 1.746473033 Vv:V_S 0.174525384 0.146609758 down 9538 M665T314 665.3824247 665.3776669 665.3863459 314.143 312.093 320.78 15 15 6493 9517.572125 3799.435358 14596.46405 3999.343218 3294.24365 7393.22998 10561.03815 10394.84452 14402.09674 11455.94211 8957.293 16052.09185 12313.33265 10216.8229 45192.67748 16874.88274 26424.94338 19040.59759 28825.1088 11665.8357 3452.827 2462.211702 2109.484631 8293.286996 5524.761128 4762.669397 24 1 141 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M666T22 0.031303598 0.002293166 0.002164502 0.034432499 0.031479303 1 1 1 3.32165233 Vv:V_S 0.553921826 0.056860168 down 9540 M666T22 666.0546026 666.0511814 666.0572608 22.135 20.241 23.878 26 26 1627351 17326.71617 113614.4591 6711.202316 1810.526933 144241.9715 784.836 1138.171429 1325.555273 3302.373846 4124.159417 4299.639077 1166.907692 1732.728 2797.7 2906189.178 352916.5529 182071.9595 326729.7796 1056767.839 159847.1557 9145.187267 117530.3413 655884.9491 3925.545 245529.503 94989.6165 [931][M]- [M-2H+K]- 629.098 26 23 1264 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M666T270 0.18640992 4.25E-05 0.002164502 0.006217088 0.031479303 1 1 1 2.294499654 Vv:V_S 0.142236918 9.96E-09 down 9541 M666T270 666.1583014 666.1509803 666.1629392 269.686 266.236 277.878 15 15 4443 5052.707336 2948.624481 1806.976177 2536.037292 5902.103027 3028.42657 7723.018333 7643.921875 6725.105882 6652.252444 7269.7238 9496.296343 6152.855993 6548.299532 18554.53333 8388.853 12972.73095 13766.05064 11683.22244 30459.81826 26391.41965 23634.70394 1154.6825 11588.17315 3191.85375 2720.590583 [929][M+3]- 30 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M666T314 0.130709169 0.000299194 0.002164502 0.013080552 0.031479303 1 1 1 2.565809705 Vv:V_S 0.272350877 0.014691862 down 9544 M666T314 666.3860577 666.3763679 666.388584 314.3645 312.14 323.032 16 15 3076 4762.6215 1900.179594 2052.30625 1480.396097 824.9506836 1529.248966 3445.811111 3935.510526 4578.378 5290.38 5522.0265 5721.393333 3699.336667 2399.782374 21438.28325 8658.261316 7035.45 8716.229786 14419.51622 5721.393333 1153.074375 1345.364021 411.8734741 1949.681232 1058.772217 0 43 0 0 FALSE FALSE 0 0 1 1 Mycinamicin C15682 0 - - 0 - - - - - -
M667T22 0.025043826 0.00157093 0.002164502 0.029358861 0.031479303 1 1 1 3.460297404 Vv:V_S 0.559014853 5.45E-06 down 9548 M667T22 667.0570472 667.0502775 667.0605314 22.215 20.241 23.878 26 26 508220 8411.921538 47335.53125 4494.616389 823.8681818 59531.28632 398.2782222 594.7142857 776.8291667 1062.82113 1902.78 2490.339077 733.5139091 866.6230769 1700.747111 1053059.769 191535.58 76285.58042 145325.8353 437395.5896 71237.70441 4801.12 46530.63916 412768.2291 2579.455727 107065.0003 43618.08894 [931][M+1]- 26 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M669T22 0.061239317 0.003500318 0.002164502 0.04289798 0.031479303 1 1 1 2.933009713 Vv:V_S 0.479644914 4.03E-08 down 9555 M669T22 669.0584284 669.0561625 669.0611822 22.291 21.103 23.878 15 15 26865 811.416375 3999.9096 310.8214286 99.63249745 5411.249323 42.49346924 164.8900969 81.90970049 135.3468125 215.7632648 199.6898876 39.88356339 98.53192651 117.7913122 68957.5438 13403.77595 5328.119333 9501.955692 35743.49576 5905.439645 352.3142857 3954.3966 23357.12 273.9195798 9254.275875 3349.309091 [931][M+3]- 26 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M669T343 2.376572239 0.002438692 0.008658009 0.035864724 0.061815982 0.944444444 0.763194444 1 1.711407385 Vv:V_S 0.180179038 1.32E-07 up 9554 M669T343 668.9327477 668.9286183 668.9380866 343.034 340.667 345.367 16 16 1367 2432.025 2439.422 1790.75 2845.978947 1646.70503 1661.747647 2974.618264 1927.357778 2753.317895 3531.3711 2748.9 2775.783386 3736.561471 2619.421121 1166 1781.145504 3034.193529 1149.56 1062.253669 963.6033333 3684.1625 3828.712111 4570.730656 1316.451742 5405.308437 3486.252 96 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M672T324 4.244483523 0.001528177 0.002164502 0.028903123 0.031479303 1 1 1 2.010216025 Vv:V_S 0.275488881 4.87E-08 up 9572 M672T324 672.2329043 672.2303427 672.2387394 324.222 320.273 329.849 18 18 3759 13284.24973 29370.26474 24562.4918 14673.00555 12477.61235 12640.8444 13016.31679 8815.325091 7734.934286 12058.06866 8745.758789 5715.374545 13762.80348 10744.14013 5482.053077 8637.093474 8284.7235 7274.6994 2517.86 18062.63588 5087.18 5093.971733 5861.517355 5064.555664 4352.66908 4157.237778 23 2 59 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M677T516 3.122622381 0.002189413 0.004329004 0.034111677 0.042258816 0.972222222 0.833333333 1 1.799162757 Vv:V_S 0.350095347 0.256472214 up 9593 M677T516 677.207412 677.2016824 677.2116138 515.995 511.572 520.814 17 17 2616 5806.246875 5460.1127 4628.095957 6482.700476 2428.726 4485.313431 2641.267444 3270.064 3072.390747 1027.96575 2511.120667 3884.020343 4409.785714 1859.684204 2813.052 2354.66 2816.688312 1444.7125 969.3981818 6746.256714 4102.538687 2366.580872 1464.657715 1308.397317 884.85 791.024353 97 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M678T411 2.243475872 0.000535242 0.002164502 0.016980976 0.031479303 1 1 1 1.088588744 Vv:V_S 0.273919397 0.2210173 up 9596 M678T411 678.1203134 678.1149361 678.1268719 410.9955 395.134 418.402 20 18 4396 11537.21696 8331.737 14546.02313 8632.988333 7929.64875 13705.67769 4745.728 5395.779594 6543.973263 3347.13383 3208.058371 5458.221111 7326.785605 7481.499405 5261.7616 5951.893739 7294.949591 4742.800833 7016.605806 4280.6625 1477.1856 847.0769165 7318.563436 913.3164551 10773.23519 8724.257764 42 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M685T269 0.105859615 0.001063979 0.004329004 0.024168167 0.042258816 0.972222222 0.888888889 1 2.476963462 Vv:V_S 0.138704959 0.080840016 down 9616 M685T269 685.1325518 685.1259648 685.1351522 268.563 264.916 271.439 14 14 6398 5323.916694 930.1901962 1343.866526 1239.27946 2335.815373 2402.772525 17479.70417 12826.24808 15667.4 13998.53133 14733.39048 14481.39271 14646.35046 11965.50984 26476.69655 17887.69292 25644.27262 22856.07038 1802.991486 34133.856 4389.734318 3408.183827 1783.031966 1834.523964 424.0756073 1852.890736 [943][M]- 44 3 55 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M686T268 0.0815337 0.001416719 0.008658009 0.027868403 0.061815982 0.944444444 0.777777778 1 2.68716144 Vv:V_S 0.391419645 0.038674358 down 9624 M686T268 686.1367027 686.1304822 686.1424011 268.463 264.286 271.439 13 13 2742 1382.645525 429.6895142 881.2046945 688.275032 485.9010925 253.3313232 9088.14302 5644.7829 4053.023158 4252.701818 3892.131778 6332.092 4708.409538 3030.571714 13477.504 6787.233 12093.2415 10694.44588 656.9372351 19678.48131 925.7696818 678.0472731 1074.019275 484.3528878 254.2565643 887.8325195 [943][M+1]- 44 0 0 FALSE FALSE 0 0 1 1 Dephospho-CoA C00882 1 3'-dephospho-CoA DEPHOSPHO-COA 0 - - - - - -
M691T449 10.30800276 2.46E-05 0.002164502 0.00455835 0.031479303 1 1 1 2.262973379 Vv:V_S 0.979548447 5.48E-08 up 9660 M691T449 691.2617222 691.2584724 691.2666787 448.632 444.791 456.189 13 13 1370 6825.20087 3215.555636 6901.74625 4550.6741 2626.963818 2209.421516 237.904034 298.3813782 235.1755653 443.3918739 357.3266667 341.4076609 0 1798.314 1158.24375 2412.946375 1541.142857 1600.21275 1227.9515 1420.5675 0 0 78.15234375 0 369.9390411 550.3079224 39 1 9 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M692T324 2.329540974 0.001069246 0.004329004 0.024168167 0.042258816 0.972222222 0.859722222 1 1.654627145 Vv:V_S 0.293341536 0.056818002 up 9666 M692T324 692.2519044 692.2458205 692.2572208 324.1385 322.372 330.691 16 16 3417 11508.0702 19625.46309 20934.48738 17386.2455 15188.68609 19551.91882 12330.39328 11736.03217 10035.3632 9622.960543 11438.755 12337.50805 9724.746353 3672.887765 4109.986364 7506.801042 8365.941595 6154.446289 5915.032941 13948.57975 7868.554545 8445.675229 6471.71708 15447.41563 5617.862668 8806.497524 [955][M+1]- 23 0 0 FALSE FALSE 0 0 1 1 Icariin C17555 0 - - 0 - - - - - -
M693T42 0.162821015 0.003762898 0.008658009 0.044145478 0.061815982 0.944444444 0.777777778 1 2.348653015 Vv:V_S 0.31507566 3.36E-08 down 9672 M693T42 693.4430478 693.4395909 693.4494247 42.284 41.102 44.687 25 25 24993 4631.242 44509.86 4644.790667 12590.31311 4947.666143 14862.62105 3256.668391 3361.99875 4480.577063 4468.7835 6455.480647 5569.376462 3091.508143 7170.314813 10198.29806 32243.16765 56259.11905 32842.77829 57958.38005 12633.86993 3246.985714 3629.286316 12957.78333 7155.990211 25709.14238 7023.815273 [956][M+2]- 25 4 106 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M704T460 2.75923724 0.000335336 0.002164502 0.013600136 0.031479303 1 1 1 1.531461544 Vv:V_S 0.281010099 0.293367342 up 9702 M704T460 704.1901841 704.1832689 704.1973937 460.21 446.308 464.882 16 16 10252 13784.7501 6297.00878 12166.46809 6633.359608 10693.06053 12487.98118 15831.62286 14352.61992 18959.99117 24006.86167 18228.38441 19821.38195 8335.943474 20591.235 3758.051526 4121.434529 5136.549982 1576.08 2642.590159 4701.170109 45742.29473 39813.06037 11750.52 11062.62599 26036.53189 35753.11435 [962][M+1]- 9 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M707T524 0.402642708 0.001058787 0.002164502 0.024168167 0.031479303 1 1 1 1.416642561 Vv:V_S 0.417158455 1.96E-08 down 9712 M707T524 707.2204052 707.2160871 707.225257 524.021 504.185 528.107 17 17 4603 3684.77209 2712.8388 2308.917667 4378.041652 3440.314164 3265.312263 2882.612923 3466.287647 5189.19881 4743.614451 5595.066429 3801.271579 1336.6 7120.22784 1394.34 2245.744861 2853.35143 3495.564446 1215.802469 4339.386 18122.2635 2519.021857 6009.320893 5968.953 4555.116571 8383.239221 126 2 52 TRUE FALSE 0 0 1 2 Sanggenon;Sanggenon C09834;C09835 1 xyloglucan CPD-10123 0 - - - - - -
M711T311 2.6808082 0.003292507 0.004329004 0.04178297 0.042258816 0.972222222 0.888888889 1 1.791216134 Vv:V_S 0.177150823 0.159588443 up 9723 M711T311 711.338621 711.3331549 711.3445847 311.228 307.994 322.067 13 13 4443 20422.648 5637.008167 11168.915 6876.726154 7739.766375 5716.690833 6509.083029 8176.853479 6728.726801 5856.560524 9361.903389 7108.478118 7879.529652 6224.504513 2363.519932 3621.426392 4980.7642 2727.165 1426.62579 6882.627172 4822.365706 7043.818611 4626.328342 9011.882842 8097.278176 7310.025936 [M+CH3COO]- 652.335 24 1 71 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M718T450 2.822078403 0.0013806 0.004329004 0.027868403 0.042258816 0.972222222 0.859722222 1 1.277502407 Vv:V_S 0.248032536 1.56E-08 up 9742 M718T450 718.205894 718.2034916 718.2103292 449.9215 446.741 458.892 14 14 1709 4932.666667 4289.731875 5815.075895 2143.040314 3967.540323 5470.461333 1345.64061 1467.965027 1258.447906 1260.770833 1128.315 1029.591 2331.689318 1651.180885 3157.569231 2035.44 3940.02 3437.527579 1058.826133 2515.709313 5470.067 0 843.1752548 1879.870077 1151.04896 86.30707041 [966][M+1]- 39 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M727T42 0.229352959 0.00120593 0.004329004 0.025783317 0.042258816 0.972222222 0.833333333 1 1.739158327 Vv:V_S 0.349442296 0.210801417 down 9767 M727T42 727.4477751 727.4422242 727.4526657 42.06 40.682 44.687 13 13 2860 1102.464599 3466.1 1166.994544 1690.816706 2707.060813 1396.715 789.8393898 693.7520142 261.7213571 651.6444942 668.5409088 483.075652 405.6516266 824.6431283 6210.675 1796.308542 9206.00775 4974.127357 5011.88765 2586.14 5604.891429 2935.909363 2064.404444 1893.827143 2676.833182 2097.928875 [M-H]- 728.457 [2M-H]- 728.457 25 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M728T432 2.086124948 0.000332772 0.002164502 0.013600136 0.031479303 1 1 1 1.150466162 Vv:V_S 0.096347955 0.089155292 up 9769 M728T432 728.1579498 728.1549572 728.1642215 432.098 424.362 435.064 20 20 4784 11124.53913 10007.181 13291.10869 10131.69 12353.25163 19194.69335 7194.132 6017.633978 7749.880167 7621.603687 7950.678 7522.496471 9619.448875 8173.096 6573.454251 7979.027933 6847.781167 6958.796 5872.643077 4568.188 4793.266286 3541.795739 2596.26185 2228.613521 3706.204089 3503.525 [971][M+1]- 46 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M729T341 0.203043054 1.20E-05 0.002164502 0.003358925 0.031479303 1 1 1 2.389739984 Vv:V_S 0.475717306 1.99E-07 down 9771 M729T341 728.9533631 728.9487368 728.9600691 341.2995 336.579 351.14 16 15 676 1180.4078 1521.551185 1177.540167 1277.082857 1641.922048 1371.537948 859.348 1691.509231 1498.560275 1647.184296 2945.627273 1346.508 585.208 1858.366667 1461.80565 1186.905459 1488.639679 928.4708333 1061.94 1526.472 1965.36 2779.081548 484.3873636 330.9718393 1128.845714 974.68 167 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M731T438 2.25686129 0.000428428 0.002164502 0.015048537 0.031479303 1 1 1 1.398808306 Vv:V_S 0.174738253 0.141855337 up 9775 M731T438 731.0928257 731.0881078 731.0994975 437.823 433.372 440.651 24 24 8698 6640.88381 5421.161765 5972.227059 8861.804471 6533.488 12805.31517 17999.988 16196.13964 18840.321 13755.85563 11287.95929 18183.9405 16079.12778 20891.45212 4912.058571 2750.323385 4044.519692 4725.0735 1972.90725 3970.480947 19598.47596 18976.18252 13581.776 10236.95305 17687.72781 10248.47803 [972][M]- 31 1 37 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M733T494 0.430628652 9.37E-06 0.002164502 0.003349534 0.031479303 1 1 1 1.451284372 Vv:V_S 0.291087905 0.059284716 down 9780 M733T494 733.1104482 733.1027755 733.1161083 493.975 485.463 500.526 15 14 3076 5191.606234 2791.86 3964.396296 4193.035337 3469.94145 5354.998779 4337.73547 4702.718118 6788.540288 3114.92875 3938.853692 5268.996296 3081.973714 6218.516571 5515.547429 6041.803207 11533.8923 4618.669556 4000.786143 5976.400773 2260.412 9857.529382 3507.83633 6963.846 2574.44975 1634.201202 107 4 84 FALSE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M737T481 3.002453937 0.001714763 0.002164502 0.030633567 0.031479303 1 1 1 1.534239913 Vv:V_S 0.188128476 0.145032895 up 9791 M737T481 737.2308097 737.2276158 737.2342488 480.8145 467.903 493.578 46 26 52980 115210.304 41088.90857 86089.58021 42349.14805 43585.20338 126027.2474 20359.956 20462.73989 24745.6615 27379.38 18559.65682 29009.15212 24936.5424 34709.51445 28177.2252 31028.47687 29632.73625 31607.51575 23410.10794 22944.356 38822.20833 40970.62211 8678.631156 14911.48455 16383.40581 33641.80916 [974][M]- 27 8 218 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M738T479 2.905897687 0.000176503 0.002164502 0.010562059 0.031479303 1 1 1 1.597634042 Vv:V_S 0.115866615 0.087109858 up 9793 M738T479 738.2336448 738.2276015 738.2369427 479.1905 467.903 493.578 42 25 15505 33027.92632 20033.05933 33379.4647 15630.56 20942 41599.215 8318.7555 7843.015385 8993.065813 9383.63925 8665.180857 11084.54017 9146.493125 11894.8038 8190.206316 9472.98 15073.74063 13246.86695 7519.468778 8330.924412 13734.949 13709.5054 3575.113784 6305.545067 5842.99925 8694.47 [974][M+1]- 27 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M740T319 0.027705088 0.000115593 0.002164502 0.00891649 0.031479303 1 1 1 3.616019779 Vv:V_S 0.108715207 0.080853815 down 9799 M740T319 740.1776352 740.1747346 740.1808682 318.945 317.183 323.41 13 13 28697 3253.309628 711.0784255 711.2060782 406.4615936 198.0822036 418.6647217 16956.33833 15248.43306 16712.26088 14504.49188 16603.6468 17399.87305 13465.94118 15356.00357 71937.3725 19400.33842 18201.82583 11674.84521 0 90500.43267 5505.714286 8025.200614 2851.265806 4143.346948 1390.578 3731.783931 [976][M]- [M-H]- 741.18 [2M-H]- 741.18 12 3 123 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M741T469 7.506980048 0.001007308 0.004329004 0.024004403 0.042258816 0.972222222 0.833333333 1 2.191852955 Vv:V_S 0.622999579 0.142544138 up 9801 M741T469 740.9531283 740.9493436 740.9602514 469.358 459.485 478.769 13 13 2734 1102.045295 1040.969869 1701.338672 3396.166667 1019.409399 4965.570667 8688.307143 6562.180054 3558.366 4044.873145 2143.086 12620.40227 11483.78145 1580.046021 2477.84 439.6639893 1077.391123 1086.671155 415.0812607 1018.584705 14350.89123 13205.075 9861.007481 12695.4613 4848.558426 7262.039458 9 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M743T322 0.055324495 0.002057997 0.002164502 0.033462153 0.031479303 1 1 1 2.795853318 Vv:V_S 0.164739348 0.115680781 down 9805 M743T322 743.1795085 743.1760132 743.1879855 322.3755 306.543 333.594 14 13 8885 811.2122628 472.6064453 474.2320269 201.0809588 587.3413435 833.0739258 12831.92135 9234.686571 11446.7657 9450.4714 10360.25835 8699.95 10821.62539 8949.958333 9991.828235 4539.484444 6915.368308 4813.558692 687.2580872 37889.18627 14308.5475 5116.704847 4658.843821 4867.879435 8563.368177 6174.857106 1 1 66 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M743T346 0.113480909 0.000114394 0.002164502 0.008911429 0.031479303 1 1 1 2.470293983 Vv:V_S 0.676408737 4.54E-08 down 9803 M743T346 742.8299327 742.8271268 742.8364083 345.785 342.278 351.033 14 14 1367 1238.88 795.1727671 2172.891857 1869.84 1034.983636 2807.480591 1328.687143 3327.787931 4245.209167 2136.717364 2645.833397 955.3351769 227.1058279 1319.940167 3006.401957 2041.028053 2065.675312 680.5312012 1379.144796 1666.963636 5002.5375 531.7818778 278.1616882 58.43988741 211.8613986 2669.963333 96 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M743T381 0.173990657 0.000109879 0.002164502 0.008645251 0.031479303 1 1 1 1.452315594 Vv:V_S 0.136101538 0.009401492 down 9806 M743T381 743.2408455 743.2385673 743.2431733 381.3005 376.883 388.864 14 14 19703 206.8471985 205.0495091 386.5918094 431.9811873 533.9708188 165.974144 48167.39706 53640.63381 57739.2 47350.86638 50201.85833 50772.752 42661.86533 44188.15188 1544.041514 833.2113129 1908.768823 1304.255031 527.8289243 3582.38834 45830.24167 22206.44615 62306.24564 101551.7471 109035.9359 62125.98864 [978][M]- [M+CH3COO]- 684.228 28 8 258 TRUE FALSE 0 0 1 2 3'-Deoxydihydrostreptomycin;3'-Deoxydihydrostreptomycin C04660;C04709 0 - - 0 - - - - - -
M746T432 2.268528345 0.003199066 0.015151515 0.040910124 0.087016147 0.916666667 0.693055556 1 1.554337573 Vv:V_S 0.12931184 0.12964881 up 9816 M746T432 746.1673756 746.162901 746.1719869 431.533 423.362 435.306 18 18 3759 6385.642105 3367.609375 4343.93162 4490.423706 5089.217538 9191.246 3975.44 4450.38425 5050.840857 4894.739111 4147.668 5918.256 4022.573333 5151.235417 3084.72375 1370.361019 5580.322895 1958.307273 1427.651167 2033.892857 5441.8405 1660.992 2350.605721 1982.600484 3552.002141 4661.841176 [980][M+1]- 46 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M751T497 6.064091514 0.00135675 0.008658009 0.027727027 0.061815982 0.944444444 0.777777778 1 2.365541437 Vv:V_S 0.174399585 0.052477891 up 9827 M751T497 751.2101186 751.2039388 751.2129011 496.524 491.773 501.811 15 15 2392 13554.32561 1812.968132 11829.53413 7361.238789 6388.083333 13808.15124 2019.874125 1696.534281 2003.895692 1776.45 1534.220725 1352.8278 1522.981842 1856.946 764.0414429 1155.673211 506.0744629 2412.545929 1351.519775 2193.416951 3647.937143 2712.171667 1444.325045 2559.983154 3152.094769 2717.4015 155 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M757T424 0.01829235 0.000659032 0.002164502 0.019050759 0.031479303 1 1 1 3.522366512 Vv:V_S 0.181329201 0.161043511 down 9832 M757T424 757.1563176 757.1538873 757.1615894 424.127 418.202 428.096 13 13 12591 539.5503346 319.8651855 1162.412613 193.2965379 180.2396018 709.7870678 17736.08891 15104.28921 21680.2285 17225.22667 26535.86514 22544.80314 28219.88147 21979.40983 57062.00731 14772.49696 29153.69048 17281.004 963.4953461 85422.90333 13216.2085 10348.04237 34848.06245 4055.041838 31785.40595 21805.9436 102 7 276 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M759T486 0.315224276 0.000296631 0.002164502 0.013080552 0.031479303 1 1 1 1.900260146 Vv:V_S 0.421513686 0.123566039 down 9835 M759T486 759.1222367 759.1164497 759.1270172 486.479 481.677 492.071 14 14 5810 1869.006642 684.6287319 1667.813072 2127.240767 1836.694427 1190.02 4952.443205 6114.664182 11256.94 8144.928806 8928.869143 6075.821 5510.251471 15395.02429 3228.89351 3149.468489 2728.46106 2951.49519 2878.558272 5075.733646 5144.012727 2694.445714 6897.001125 2831.321222 8406.684 4740.825455 124 2 70 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M75T277 3.895838183 0.004022874 0.015151515 0.046165384 0.087016147 0.916666667 0.722222222 1 1.779551333 Vv:V_S 0.412014576 0.122587709 up 27 M75T277 75.00757029 75.00722116 75.00802047 277.379 250.847 294.299 31 24 6642 193221.1058 171507.4096 101212.1037 155385.7652 34058.71071 163016.3451 70898.06387 76123.56117 60579.84726 46847.044 34340.72812 74894.90015 113070.4641 139195.9133 89298.13633 78806.5358 42415.86712 91980.48544 43935.1008 50149.23067 80252.81522 87039.03757 48649.31185 44623.92923 66266.04794 50506.91948 [M-H]- 76.0148 [2M-H]- 76.0148 40 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M773T327 0.029340842 0.000425144 0.002164502 0.015048537 0.031479303 1 1 1 3.210658903 Vv:V_S 0.223784936 8.64E-09 down 9856 M773T327 773.1882565 773.1850489 773.1950081 326.639 317.852 334.505 19 14 68711 7330.959263 1347.489967 4562.3625 2843.676939 4307.905714 2540.3322 43154.20613 41612.08906 42703.30179 36190.70432 34803.65276 47309.08406 26982.40577 26200.45353 134771.4217 38419.75873 34508.66667 73832.6799 14028.663 446592.6897 3949.732733 3335.320019 2614.193104 4322.328513 1749.790486 1681.490544 37 9 939 TRUE TRUE 0 0 0 0 - - 0 - - 0 - - - - - -
M774T308 0.009998464 0.001054841 0.004329004 0.024168167 0.042258816 0.972222222 0.833333333 1 3.396270282 Vv:V_S 0.351374256 1.11E-08 down 9857 M774T308 774.1910314 774.1823714 774.1942909 308.316 299.903 332.111 25 16 63295 8830.444903 1654.157243 1289.603077 1097.208749 1971.656988 2022.452223 213227.7245 157798.992 110238.6706 81986.91819 95596.33037 128882.2653 104615.6223 145808.9869 525983.3955 58552.46923 126175.906 81832.34723 4077.067111 691358.2533 4329.937882 1536.789111 1563.645678 2661.086014 616.7477859 3303.254887 36 0 0 FALSE FALSE 0 0 1 1 Reduced C01080 0 - - 0 - - - - - -
M779T446 3.478570341 0.00012537 0.002164502 0.009135056 0.031479303 1 1 1 1.895803452 Vv:V_S 0.200691949 1.80E-08 up 9864 M779T446 779.2405198 779.2351557 779.2449453 446.466 437.077 460.11 35 26 18718 30105.34719 25620.82437 61132.87556 25778.67474 27867.0273 39124.21326 33446.88846 33944.81442 31577.20571 34418.12824 33007.23236 48558.965 57455.42044 30344.10333 17668.45588 16781.69062 24216.41373 16359.44237 9775.834286 13437.26029 17324.94933 18671.5375 16299.39513 16803.02233 15352.58211 8184.62 72 13 86 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M780T445 3.349845583 0.000103511 0.002164502 0.008396132 0.031479303 1 1 1 1.546116467 Vv:V_S 0.187996732 1.38E-08 up 9865 M780T445 780.2448798 780.2410179 780.2518241 445.396 436.576 457 24 23 6313 10892.846 9787.563 20400.61561 8423.817647 12951.75175 13520.21125 12494.68182 11329.597 10875.933 12752.20364 11729.98727 16907.73156 19733.2515 10871.51917 7481.953118 7200.764045 9524.2785 6465.748824 3555.417647 4677.195 455.373 8604.3115 3969.518089 7194.841765 4348.827545 3106.82 [986][M]- 61 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M789T384 0.065059974 2.10E-05 0.002164502 0.004350368 0.031479303 1 1 1 2.984432701 Vv:V_S 0.279335088 1.28E-08 down 9881 M789T384 789.1812064 789.1741223 789.1863382 383.52 378.763 401.165 15 14 5562 1573.169925 1810.945226 999.5502174 1432.56602 710.3206348 531.8341675 10263.37865 11882.35 12366.465 13429.75282 13215.65242 8158.336667 21556.34105 10759.97772 47276.6258 15761.53 11028.7039 13945.03457 9886.614833 53410.58152 9526.330476 4738.533825 3191.541416 1482.137457 3137.020306 1285.841028 2 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M790T271 0.04429504 0.000645843 0.004329004 0.01875091 0.042258816 0.972222222 0.833333333 1 3.078755207 Vv:V_S 0.128308368 0.106733527 down 9883 M790T271 790.209394 790.204698 790.2129392 270.502 257.175 274.439 15 13 8885 1758.778659 292.8758148 825.8044039 187.7938268 299.9847771 897.2519818 7481.903059 7943.617647 6740.428947 8594.165125 8924.216167 8696.005714 6911.8221 7420.664476 20800.06571 9580.509853 9327.864375 10780.7658 966.6891672 49059.2655 3009.314053 2476.31143 0 3842.030182 189.277114 698.2782611 [990][M+3]- 30 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M803T250 0.033712165 0.003804225 0.015151515 0.044474953 0.087016147 0.916666667 0.693055556 1 3.169134853 Vv:V_S 0.125370321 0.040129224 down 9891 M803T250 803.1446549 803.1420365 803.1487938 250.49 247.307 254.316 13 13 11015 4482.690607 427.1570173 1162.407939 430.2058446 469.7245585 2671.386201 25167.54482 23493.53348 24778.25373 20921.94972 23459.15108 26207.98323 28695.91467 33967.31502 85747.48277 25065.06046 46658.49556 72313.44077 766.683742 92222.56135 6907.841694 6615.45521 3558.561768 6828.507586 1685.865014 4228.66447 [992][M]- [M+CH3COO]- 744.131 48 4 241 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M805T461 4.027243351 0.000269079 0.002164502 0.012453623 0.031479303 1 1 1 2.007856551 Vv:V_S 0.14086505 0.141074986 up 9896 M805T461 805.1986039 805.193253 805.2056471 460.802 457.515 467.314 17 17 4784 12890.44577 10487.24558 14497.12784 9379.675 13427.78697 19847.11466 11952.788 12673.086 10373.56893 11879.11875 12950.72467 15253.896 10114.216 14783.0193 1961.693601 1729.278636 6144.027833 4305.606 2734.561803 4144.629474 6379.011579 7744.5588 980.966 1529.121574 6137.677887 6161.109979 [M-H]- 806.205 [2M-H]- 806.205 9 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M811T507 2.842870435 0.000985545 0.002164502 0.023648791 0.031479303 1 1 1 1.270296529 Vv:V_S 0.301183873 0.237565446 up 9900 M811T507 811.2289537 811.2238568 811.2348456 506.516 502.597 512.426 19 19 3759 23591.53152 6726.103647 18189.82492 10613.61586 14666.06 12886.47 2221.7 1960.000087 3422.949158 2629.264766 2432.073 5364.458667 3048.856 3303.757909 3108.483538 4829.289263 3955.984412 6478.375916 6389.571231 8077.939783 2437.720737 2165.655304 556.2465036 2100.863333 708.7527965 421.8231924 35 1 166 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M815T41 0.155967422 0.004129577 0.008658009 0.046633865 0.061815982 0.944444444 0.75 1 2.333379711 Vv:V_S 0.28081523 4.24E-08 down 9901 M815T41 815.4923144 815.4888977 815.4967302 40.8835 39.12 43.287 22 22 97331 1633.347655 16832.76625 1142.542857 3973.55475 1580.704065 6796.57 3377.22 3312.715714 4298.211429 5680.284 6128.836333 4920.44549 5735.434286 7941.160833 11325.21 18032.66667 96900.67833 19338.56387 28515.73833 14917.63217 20512.54286 27585.24 155133.0635 33964.00193 152296.7294 52733.25 [993][M]- [M-H]- 816.5 [2M-H]- 816.5 25 4 322 TRUE FALSE 0 0 1 1 Leucomycin C14063 0 - - 0 - - - - - -
M818T271 0.028463093 0.001551342 0.002164502 0.029131168 0.031479303 1 1 1 2.793649088 Vv:V_S 0.234394346 0.14310175 down 9905 M818T271 818.2169576 818.2133722 818.2232661 270.979 256.786 287.538 20 15 59811 5239.517833 1435.155 1591.450378 477.1224423 3420.27 1298.167031 22719.72474 33397.93286 25600.929 21998.16426 28949.04257 27083.049 23193.36309 16379.00685 59361.36915 18081.43815 23627.00111 33550.96284 0 342137.016 635.350875 1348.359747 409.6321186 1509.816792 257.0773565 656.3444242 30 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M819T381 0.041582021 0.000308838 0.002164502 0.013425088 0.031479303 1 1 1 2.998262151 Vv:V_S 0.402270987 0.131201251 down 9907 M819T381 819.1525985 819.144301 819.1574024 380.839 377.245 393.738 17 16 1709 148.4894671 112.4546146 219.2050781 176.1943359 302.3305664 184.4364929 5864.341538 7275.355259 5476.967421 4490.752786 6165.375 5196.096 4081.746667 1078.386841 3520.47465 3408.125 1009.015676 4906.990214 878.7423257 12182.45062 8184.265333 5221.285714 4302.142071 4480.26 2318.190429 4528.104864 3 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M837T314 4.133775194 0.001275599 0.004329004 0.026692582 0.042258816 0.972222222 0.888888889 1 1.921458319 Vv:V_S 0.204651583 0.197676856 up 9937 M837T314 837.3126931 837.3081511 837.3195014 314.168 304.583 320.136 15 15 5810 13596.48707 1902.80918 4997.617041 7274.754667 4532.021053 5261.904992 5971.878913 7626.2973 6723.775263 5288.644706 5754.536667 6418.152409 8342.186465 4150.135786 1178.194051 1898.538156 707.3550502 0 705.9296526 1606.626667 6222.937 2684.466818 11136.279 30205.60914 11516.73833 12992.85573 24 0 0 FALSE FALSE 0 0 1 1 Oxpoconazole C18572 0 - - 0 - - - - - -
M837T41 0.183375407 0.002143121 0.008658009 0.033927712 0.061815982 0.944444444 0.777777778 1 2.273087982 Vv:V_S 0.311687456 0.253723449 down 9938 M837T41 837.4769455 837.4725392 837.4837286 40.758 39.12 43.287 20 20 42079 637.6005688 4963.128 342.8219541 1012.073333 723.2055 994.0662613 966.8749237 993.93566 1108.25 1987.896 1485.496 1377.656 2013.912 2277.780167 10698.48 5158.62 26996.44923 8495.557778 8112.06 8083.887714 16482.72 21028.32 72509.472 22750.21827 57604.19757 35655.928 [997][M]- [M-2H+Na]- 816.5 25 1 217 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M847T270 0.012192072 0.000325551 0.002164502 0.013600136 0.031479303 1 1 1 3.880433521 Vv:V_S 0.336582944 0.079129318 down 9953 M847T270 847.1343393 847.132475 847.1378576 270.066 256.059 273.679 15 13 55666 3707.622729 0 252.7442563 321.8246155 0 253.0195313 28790.71451 26694.9375 21716.30444 14574.69053 24459.98192 40736.02524 21317.2125 13901.69 147439.53 16095.80333 204071.212 60350.37974 0 365372.8825 1158.783381 1577.623901 549.7622843 1206.617706 567.8672357 0 [999][M]- 30 6 678 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M848T271 0.01810843 0.000128346 0.002164502 0.009180222 0.031479303 1 1 1 3.981287891 Vv:V_S 0.311358016 0.282562291 down 9958 M848T271 848.1377452 848.1340612 848.141824 271.212 258.729 276.37 17 14 25263 1260.225 85.21796185 146.7735596 0 182.0460783 268.9562497 8338.82 13790.90625 9859.912941 7837.144933 18052.83908 12353.69129 12237.0192 9076.985824 69831.27 24578.07111 86114.825 28225.792 0 166933.0754 463.7178 225.363909 0 479.2609863 266.5742734 0 [999][M+1]- 30 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M855T501 2.696224196 8.53E-05 0.002164502 0.00760228 0.031479303 1 1 1 1.634609349 Vv:V_S 0.15412425 1.67E-08 up 9964 M855T501 855.2540086 855.2476999 855.2607768 500.828 496.177 506.284 23 23 4101 12279.01044 4517.373143 9403.553563 5568.36 6903.406364 11067.232 4011.533221 4990.460895 4313.573333 3551.625 3309.109081 4960.35 3920.495091 4906.666955 3117.290556 2721.4338 4821.728 4206.124 2938.88 2684.5 5668.668818 877.6492096 6122.488667 5336.923333 7723.807429 9652.307059 [1001][M]- 32 1 26 FALSE FALSE 0 0 1 1 7-Hydroxylpradimicin C06782 2 (+)-sesaminol 2-O-β-D-gentiotrioside;(+)-sesaminol 2-O-β-D-glucosyl (1->2)-O-[β-D-glucosyl (1->6)]-β-D-glucoside CPD-14841;CPD-14840 0 - - - - - -
M856T501 3.004959035 0.00323818 0.002164502 0.041159939 0.031479303 1 1 1 1.575890058 Vv:V_S 0.291227858 3.56E-08 up 9967 M856T501 856.259377 856.2524771 856.2666712 501.048 496.233 506.207 17 17 2338 6032.725 1347.213167 4354.435455 3390.601846 2235.694286 4928.586 1914.7 1624.386571 1665.53064 983.4621311 806.9276079 1437.302857 1157.420532 1488.95775 761.4873047 586.6453125 2432.1776 1649.05 1522.095 0 2435.641385 3068.155556 153.2141724 2485.648571 491.6562528 2735.272364 [1001][M+1]- 32 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M85T455 3.02476451 0.000940409 0.002164502 0.023194799 0.031479303 1 1 1 1.663781032 Vv:V_S 0.24279357 3.56E-06 up 73 M85T455 85.02829025 85.02769286 85.0287387 454.5785 428.202 469.112 36 26 14485 84741.76113 68088.63574 27935.75 80944.12663 48632.27778 81805.06457 213416.843 217147.8583 222111.8589 140622.6539 110005.8944 242445.5589 242752.6647 159558.3744 29876.25337 40303.99323 27798.58626 66755.17873 24023.21133 73283.47812 120502.34 188192.6857 120613.2854 100026.1319 185464.8398 306881.0039 [M-H]- 86.0372 [2M-H]- 86.0372 9 5 2 TRUE TRUE 0 0 1 18 Diacetyl;gamma-Butyrolactone;2-Butenoate;2-Butyne-1,4-diol;Cyclopropanecarboxylate;Succinic;beta-Butyrolactone;Vinyl;Methyl;Diacetyl;gamma-Butyrolactone;2-Butenoate;2-Butyne-1,4-diol;Cyclopropanecarboxylate;Succinic;beta-Butyrolactone;Vinyl;Methyl C00741;C01770;C01771;C02497;C16267;C16835;C19201;C19309;C19443;C00741;C01770;C01771;C02497;C16267;C16835;C19201;C19309;C19443 8 methacrylate;vinyl acetate;diacetyl;crotonate;methacrylate;vinyl acetate;diacetyl;crotonate CPD-13859;VINYL-ACETATE;DIACETYL;CROTONATE;CPD-13859;VINYL-ACETATE;DIACETYL;CROTONATE 0 - - - - - -
M869T496 2.736964566 0.003469404 0.008658009 0.042680534 0.061815982 0.944444444 0.777777778 1 1.516360635 Vv:V_S 0.275737202 0.281088912 up 9986 M869T496 869.2713081 869.2652611 869.2766761 496.046 489.228 505.596 27 24 6151 22068.20044 7370.236364 28262.88 8092.133143 19312.18435 16658.75 5402.04 4742.2 8388.68015 5570.253333 6982.322846 5391.865833 3818.128556 8009.253 6301.147091 4482.860483 6416.275615 11043.22558 3744.428154 5233.843636 13152.51426 12883.28638 1930.7232 9572.200667 5870.688898 6100.623467 [1004][M]- [M-H+CH3CN]- 829.254 155 5 43 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M86T198 4.63472032 0.000136195 0.002164502 0.009373293 0.031479303 1 1 1 2.247599963 Vv:V_S 0.170876657 6.16E-09 up 82 M86T198 86.05979312 86.0588853 86.06093835 198.36 188.338 205.008 21 21 2118 2687.862923 1582.2925 1822.975 3272.667806 1399.95 3626.0978 2218.267 2276.8915 2615.6097 2629.039545 2168.7163 2488.692059 3936.228133 2557.84748 827.7996364 510.6899414 1635.54075 1193.459759 397.6823832 921.0812941 9833.347818 3199.478655 5155.505 729.4827415 10307.40471 7526.0157 113 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M86T277 3.129717554 0.000280291 0.002164502 0.01267432 0.031479303 1 1 1 1.891506339 Vv:V_S 0.37472705 2.18E-07 up 80 M86T277 85.99962765 85.99877543 86.0003404 277.485 244.139 291.51 33 23 5408 74620.02664 41443.2997 81823.46746 125957.709 76669.98933 118418.1101 56647.122 98082.97309 86342.13018 55976.86766 39326.86178 58829.79419 47612.5613 45140.86204 32381.90458 33736.45833 40361.01705 47475.94195 31540.4185 78414.3101 124092.6053 106885.0567 35691.26908 38561.17289 67441.31213 37862.10963 [M+Cl]- 51.0358 40 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M90T274 0.051749628 2.20E-05 0.002164502 0.004445042 0.031479303 1 1 1 3.386394356 Vv:V_S 0.593915179 1.34E-07 down 107 M90T274 90.02588142 90.02519201 90.0271948 274.266 256.059 284.669 16 14 2582 11743.6205 14325.97755 7455.460667 15740.19425 16066.82882 15737.06952 8863.41 8550.36705 3201.4528 3913.465 15459.29964 13872.27055 2116.277333 13744.43867 29057.01995 14127.95865 15192.1215 14942.86149 9017.037375 13482.60902 6789.51375 13315.0133 9377.820762 14879.9074 6584.804526 16761.21367 [6][M+1]- 7 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M93T366 0.294751971 0.001451986 0.002164502 0.028074181 0.031479303 1 1 1 1.352146053 Vv:V_S 0.034503769 2.68E-09 down 112 M93T366 93.03329991 93.03111043 93.03387993 365.931 361.204 379.687 27 17 50936 2960.089417 2788.961287 978.0358429 3365.211857 3860.326259 5266.144348 85381.27863 89376.216 91538.469 86883.7374 86518.028 92536.92742 98237.3603 95925.59737 14464.47794 7856.217399 13330.68196 12100.0449 5903.36 17467.34824 158447.429 86334.21111 262247.4947 16790.046 232687.2692 200032.6872 [M-H-H20]- 112.053 33 10 27 TRUE FALSE 1 score{0.9935}adduct{(M-H)-}name{Phenol}labid{S0142} 1 score{0.9871}adduct{(M-H)-}name{Phenol}labid{S0142} 1 6 Cyclohexane-1,3-dione;cis-1,2-Dihydrobenzene-1,2-diol;trans-1,2-Dihydrobenzene-1,2-diol;Cyclohexane-1,2-dione;1,4-Cyclohexanedione;Parasorbic C01066;C04091;C04221;C06105;C08063;C08502 2 (1R,2S)-cyclohexa-3,5-diene-1,2-diol;(1R,2R)-cyclohexa-3,5-diene-1,2-diol CPD-288;CPD-289 1 Phenol HMDB00228 Benzenoids C00146 108-95-2 996
M943T507 3.121619603 0.000366003 0.002164502 0.014103552 0.031479303 1 1 1 1.328253364 Vv:V_S 0.343189136 9.82E-09 up 10032 M943T507 943.2720531 943.2685037 943.2802153 507.342 504.037 512.925 17 17 4443 25878.40667 10345.663 10011.1 8317.758192 9068.304286 13429.32881 3637.562425 4471.868235 5868.296471 4842.399611 3978.750692 4494.070588 5324.297778 1104.014587 4927.6428 4346.691364 8913.300632 5682.730263 2785.795833 10461.32179 198.766125 0 0 386.2995893 193.9803429 0 [1012][M]- 35 4 114 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M944T507 2.250589315 0.003070919 0.008658009 0.040136198 0.061815982 0.944444444 0.777777778 1 1.037625806 Vv:V_S 0.214138767 0.194596261 up 10034 M944T507 944.2741996 944.2661189 944.2793056 507.342 503.273 513.086 17 17 2392 11522.325 3069.645714 6819.177923 5226.62325 4913.399684 6756.868579 2265.54 1889.4 1665.846154 2180.3936 1588.893738 2772.8525 1535.319577 1670.06025 2437.791667 2008.216 4308.496429 2646.029077 1157.312922 4369.205167 391.9964667 187.6798357 0 0 0 0 [1012][M+1]- 35 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M967T271 0.039195721 0.000170398 0.002164502 0.010562059 0.031479303 1 1 1 3.438180349 Vv:V_S 0.20861154 0.136468844 down 10038 M967T271 967.2646878 967.2620293 967.2737431 271.405 267.836 274.078 13 13 14106 688.7174359 219.0739746 566.5073204 0 157.7907284 125.8088493 5907.06875 6836.647059 8277.423846 6216.16125 8561.536212 9894.264375 6170.606611 5470.705125 18858.7644 7987.211243 10580.49559 10076.75716 0 62052.10305 1851.525556 1574.638336 592.665849 720.6129635 251.762249 701.0687294 30 0 0 FALSE FALSE 0 0 1 1 Albireodelphin C16354 1 delphinidin 3-O-glucosyl-5-O-(caffeoylglucoside-3'-O-glucoside) CPD-7963 0 - - - - - -
M97T509 3.206867314 0.003061195 0.008658009 0.040075672 0.061815982 0.944444444 0.777777778 1 1.413153558 Vv:V_S 0.362154372 7.43E-06 up 140 M97T509 96.96825848 96.96771011 96.96864758 508.662 491.766 520.357 27 14 24637 165277.0112 45004.521 166906.54 152925.5027 185237.4059 387330.7457 31424.73033 80796.79819 88014.18724 57303.71089 36337.44615 85274.41725 101026.62 53278.35364 125695.0557 135538.634 151604.4876 117109.8618 225676.0512 185244.9439 45190.56519 35712.87886 29994.61952 31365.54057 29974.28241 30963.22035 35 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M990T528 4.612770537 0.004348032 0.008658009 0.048608739 0.061815982 0.944444444 0.777777778 1 1.553441967 Vv:V_S 0.218775096 0.214739806 up 10047 M990T528 990.3199307 990.3161967 990.3298456 528.151 522.951 534.81 13 13 5963 960.4539703 122.1427267 705.0727095 1139.154279 0 618.5375854 4462.423333 4310.087619 5694.8 3375.105368 4210.498158 2891.233684 5551.990826 4402.741105 112.5647786 146.3276265 150.6303537 198.5450249 274.185 85.30169678 22430.9475 3756.348879 3783.936 6202.698261 4232.100762 6864.30318 [1014][M+1]- 163 0 0 FALSE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -
M99T129 3.110388117 0.003223297 0.002164502 0.041037059 0.031479303 1 1 1 1.846836641 Vv:V_S 0.189546851 0.112784289 up 160 M99T129 99.04363893 99.04267387 99.04408051 129.057 113.922 146.954 29 26 8501 69886.08212 53835.76748 68818.58028 51415.82875 49684.1078 77528.51131 23622.24942 20528.08403 22630.44256 19709.23831 25526.36187 36178.5743 31133.14872 34923.3089 33636.46548 9439.100357 40481.91298 32184.54297 7163.499924 23459.0948 38074.86207 20158.64854 10831.35854 11119.93357 21656.33 18675.90626 138 5 17 TRUE FALSE 0 0 0 0 - - 0 - - 0 - - - - - -