metabolite_name 20-0029_120 20-0029_123 20-0029_130 20-0029_121 20-0029_124 20-0029_125 20-0029_131 20-0029_122 20-0029_126 20-0029_127 20-0029_132 20-0029_128 20-0029_129 20-0029_133 20-0029_145 20-0029_146 5-oxo-proline 1743.791298 1508.799098 2215.079784 1354.948005 1516.989731 801.7923899 744.1470442 1003.535474 1147.552502 2829.079156 1221.07203 1724.047046 1363.771151 932.6944891 1476.813769 1652.017654 alanine 206.9123388 164.0723656 294.9131266 146.5170632 148.3449569 69.05179907 76.01678799 90.82473003 74.76151404 146.361297 114.1941652 187.9496052 144.6181251 106.1511978 97.46711719 95.91116112 ketoglutarate 16.73733849 15.06435287 18.79036159 13.9773139 15.10371504 6.491502169 8.768112431 7.970496014 6.342469602 14.5350049 12.96257366 15.86863736 15.29561837 13.13544171 13.25657643 17.45263697 asparagine 50.18224072 18.27614723 76.98344647 40.47306571 29.32312341 12.67997212 54.28112747 21.92464773 17.023291 67.11665431 131.2964423 185.196446 186.7790661 81.51230701 53.09647853 60.7564864 aspartate 471.8952241 514.4422421 795.8080466 511.9482125 477.1415198 208.4481873 300.5892594 191.287175 231.4816213 673.0858003 390.6691701 719.4857424 672.1545067 438.054169 403.3501996 545.1951801 sterol_ergostane 64.25674607 127.9554412 88.55745403 110.4396128 123.5943258 69.1015738 78.42432169 65.13541649 50.58649053 121.1519367 80.28458361 96.38542319 98.44166052 88.33391154 84.57085634 108.0004641 (iso)-citrate 630.1063656 876.8511608 1088.07432 576.0593929 928.5982729 321.6619075 376.3667689 565.8286187 541.950243 1453.489992 1026.911797 1144.223389 1041.596199 732.2580346 801.6448062 897.5002675 DMPA (ISTD) 598.9360384 432.8403739 776.008837 312.0824504 453.5187683 436.7849992 454.2216766 292.3959909 405.0191805 484.748397 605.2741923 323.8855285 357.8152659 425.7486849 329.6002187 359.2576655 fructose 87.71005378 73.36155208 111.584893 68.47412193 97.15890677 33.84898207 39.24696206 42.83666732 45.95651357 87.17087473 59.29965743 82.49070013 61.25148024 59.12425759 66.36507913 107.6916707 fumarate 136.0395069 96.70547221 216.0416396 29.86334163 43.31846595 21.37482187 29.27793694 22.62093502 18.23876911 51.42325135 45.22428605 81.17238308 77.16767705 53.67344467 53.34259177 57.94824922 gamma-aminobutyrate 133.779234 299.4422418 129.0301806 205.9458718 362.8587987 147.213103 111.9531012 218.6938668 191.6363902 360.9420012 158.6165696 145.8137764 105.720977 156.5748564 150.8380125 184.6949743 disaccharide_21.9 630.9077055 615.9217294 654.6479893 500.487709 431.9005836 218.2430475 260.3216776 213.7863718 149.6156315 349.920375 274.5005627 417.292219 356.748343 314.0641289 304.1035927 417.3530727 hexose-P 73.03050352 100.325485 134.0086569 104.1128436 114.2651074 51.76699006 74.22929535 48.35491946 50.39338909 147.6072718 83.91538211 158.4677947 148.9342478 121.817653 115.1974556 149.11591 gluconate 29.18006298 39.78727262 41.93984963 76.6015141 66.47916267 36.55413946 42.969368 67.50585449 47.73035277 130.181696 80.74230491 77.19513915 67.25272162 62.35803819 61.56037082 77.71394473 glucose 449.1109034 393.8363836 450.0442263 345.2103305 470.26812 185.4281681 222.0081116 378.8511998 307.3527213 543.5268041 314.0891285 426.5510831 316.3774201 315.396433 400.825359 486.352 glutamate 461.6498811 499.7059055 961.4031 681.8997842 588.3065592 221.2325324 460.8494944 240.969735 286.0503988 731.4863822 559.5994772 997.8413516 919.307265 554.2710971 532.1664866 767.9528077 glutamine 768.0322992 155.5795381 2162.998778 181.0741982 74.31087157 24.60173207 612.1411748 43.73640063 44.00013415 143.5752908 1014.383154 1816.456466 1731.340315 770.1454106 159.2871104 330.5057147 glycerate 212.816376 115.8970388 115.5211648 36.82315673 78.68344533 17.50081563 11.11912441 48.54113992 8.443450936 21.49680291 11.5919362 85.00049812 86.09012246 29.87436554 82.74846052 84.60770617 glycerol 1325.42698 801.3796219 1078.078018 729.418332 1296.436643 478.7675322 634.1697755 517.079072 483.4727137 969.5996591 860.1859489 656.5697877 742.277051 379.4511822 693.6485851 821.0190591 glycine 153.4320953 140.4622677 154.2107873 139.1568192 136.1902946 71.29392817 58.86970996 88.92474617 59.14808769 141.4227443 102.9554251 140.8997433 98.80609477 80.95087576 98.76216136 131.5733172 isoleucine 12.20402967 10.74252614 13.29760669 61.27079341 10.4354383 5.913598655 7.900222693 18.66550821 5.292209321 10.73657 10.60522526 18.26489393 11.72064355 7.822713069 8.279521291 12.38899084 disaccharide_21.5 17.50718368 106.963559 47.79335387 170.6623199 387.3298232 129.2847346 189.8811211 579.1002965 338.4256369 817.6486937 413.7673204 398.9018958 245.3894254 156.5153546 165.9575606 284.7131817 disaccharide_14.71 91.00087604 53.50609903 59.69635915 64.94534923 86.2941075 44.24866199 25.86616162 52.09625678 30.68022235 69.56261632 33.84449246 38.58307833 35.5923425 18.56146848 58.87878598 63.11180968 leucine 15.81986465 15.38343301 24.39677096 78.47711944 13.35760472 7.204706733 11.26948352 17.29822822 5.884150931 12.06422739 13.74788063 25.76044342 16.26637726 11.93476772 10.26555833 13.69198707 lysine 8.215396309 11.41241771 14.18303931 22.84199167 11.47805818 6.530685846 9.592327385 9.909158703 5.225351591 10.32907397 12.32052179 18.68726468 12.57061142 10.85086637 10.61294859 15.93641612 malate 928.2560171 604.3488141 903.0071444 277.073809 297.8051237 130.748215 153.1044781 175.3138886 132.2287922 343.5588578 246.8563512 422.7668504 412.5368564 306.8422673 361.6196741 500.5126137 disaccharide_20.5 324.2244259 105.8368433 244.7774577 426.1566566 797.7871299 358.2720398 61.27534072 157.5104112 640.4019086 269.8100484 71.79954197 276.5156067 431.0799102 93.25335712 121.3432117 13309.3023 mannitol 170.1211765 64.94502648 52.27776527 294.962924 139.831911 63.83135123 9.695853061 129.3925051 152.7756756 123.4589171 18.58246332 65.12536123 105.3873193 32.26171019 42.83564082 325.3216569 disaccharide_14.98 231.5656223 218.111995 206.8364142 275.1595952 292.2558571 152.9138706 99.2569633 236.0824158 106.0543546 250.293933 147.7977179 161.110233 154.721802 67.45779979 174.8363131 166.0708053 methionine 9.8079441 14.44365173 16.89121195 23.59146336 12.78197152 5.266199996 7.081824192 17.62730704 7.176437115 18.38389097 9.941264588 15.93156425 12.87205436 9.929254019 10.79412714 16.79889059 myoinositol 591.4011558 836.4063358 764.7983589 652.1037137 968.3045878 430.9707455 406.2246329 347.4871346 377.0837004 807.993348 547.6659175 801.9985995 732.9867469 607.2951955 581.2085717 710.2627479 phenylalanine 10.39596238 8.654175946 14.57761728 14.95096015 9.100595896 3.895930496 6.697718903 12.17353295 7.350777812 15.56296524 12.84875441 13.57815192 11.33606702 7.946601663 7.341992887 12.99633942 proline 4.951983067 7.446624777 9.419051272 30.36109552 4.793343464 2.067773243 5.443385607 2.068954056 2.390467954 4.888496159 2.219392685 16.05983652 7.284674673 3.364212139 3.659153153 5.864792947 pyruvate 20.7423308 19.36572701 22.48438777 13.38776083 20.98415871 9.362555362 9.227455148 15.0022843 9.626981175 21.84795611 15.39812408 15.13402918 14.00467022 14.45564591 14.27653918 15.62939069 raffinose 2.193684372 12.44213597 4.364988026 2.019253925 74.10111821 26.14270728 21.06147956 205.462958 223.0233282 495.0270925 119.5933752 166.9944285 114.0358461 21.30621093 50.07965315 89.16450275 serine 273.4612992 343.915594 389.5856837 405.7896676 343.8364779 160.4427193 180.2079848 409.1008411 234.0916582 566.973349 375.1282622 575.5980961 558.0713575 303.4353327 271.543316 487.9718893 shikimate 65.20046594 86.37701609 111.5752193 41.9678203 80.1719894 32.63260989 33.81228512 32.58118633 21.87477257 88.70209993 77.97502606 72.16982303 63.24034005 54.43566853 55.2396494 60.81003921 sorbitol 32.64564146 37.57641249 40.04293253 44.45723673 54.03933173 29.29816428 21.54821272 50.62003953 21.00927946 43.01633198 35.83084438 32.29041733 32.23951018 15.79657458 35.78437213 33.50376849 succinate 45.05467652 34.09083263 83.20205073 19.55364849 25.44608678 11.56109189 21.35677501 15.43170366 11.0514686 25.15212786 35.50385461 44.97649461 37.17679094 24.89385646 18.14422681 23.91739531 sucrose 10743.70428 12564.67666 13241.00639 13270.8583 20276.99188 10098.17845 8829.702125 12360.73297 9526.192175 21860.17777 17517.56675 11749.4013 11618.03071 9714.184212 12945.91737 13309.3023 hexose_13.45 2418.271726 2262.061431 2552.775915 3039.668756 3512.934778 1776.057297 1775.702644 2423.911588 1714.950707 3801.424584 2508.360574 2288.372099 2183.938452 1630.199924 2367.28338 2737.92055 Carb_11.60 16.77182129 23.59557419 21.74501053 1.257689975 14.40704015 8.484854702 5.942456332 12.75277783 8.717133973 18.35414324 11.82875749 22.88759285 19.55349142 10.45553951 14.13727784 18.2854407 threonine 108.5911243 103.0244165 127.7611148 216.7300501 141.1297475 75.08834606 74.72669921 179.8409265 77.84949572 183.9583778 149.9013349 140.8286888 128.6790344 97.57792379 107.387434 140.3542643 disaccharide_14.35 120.6391197 64.42424237 36.92733122 100.7064895 86.9270151 40.03570787 16.69798255 62.62535874 28.8345964 68.86656758 22.77796716 25.53008518 23.79419776 14.69071857 51.41591288 56.35106775 disaccharide_15.98 11.69704467 67.28131495 138.5927593 57.30939101 110.0498422 62.80862732 201.8565391 55.80119281 78.3884435 217.6534466 253.4302063 224.7413847 192.1263213 229.81034 90.20891927 116.0055925 valine 43.8714505 28.70556008 54.10416105 168.2871406 30.69950149 16.87340722 20.8421117 42.66868019 17.24735157 36.51622298 32.58613455 58.89361671 33.77492592 22.92510814 24.65863662 41.47234049 sterol_stigmastanes 431.6072214 624.6450055 493.9570201 579.0860839 532.1393714 266.4296635 343.0666066 297.3874556 233.5700841 455.2818269 306.9616636 411.4460358 423.4859872 373.2347294 354.6283724 453.9395455 metabolite_name sub class (HMDB) m/z fragement retention time sterol_stigmastanes Stigmastanes and derivatives 396 23.74 5-oxo-proline Carbohydrates and carbohydrate conjugates 156.1 11.172 alanine Amino acids, peptides, and analogues 116.09 6.618 ketoglutarate Dicarboxylic acids and derivatives 198.06 11.668 asparagine Amino acids, peptides, and analogues 116.085 12.579 aspartate Amino acids, peptides, and analogues 232.119 11.155 sterol_ergostane Ergostane steroids 382 23.16 (iso)-citrate Tricarboxylic acids and derivatives 273.098 13.925 DMPA (ISTD) ISTD 148 11.668 fructose Carbohydrates and carbohydrate conjugates 307 14.444 fumarate Dicarboxylic acids and derivatives 245.067 9.28 gamma-aminobutyrate Amino acids, peptides, and analogues 304.1 11.233 disaccharide_21.9 Carbohydrates and carbohydrate conjugates 204 21.9 hexose-P Carbohydrates and carbohydrate conjugates 387 17.8 gluconate Carbohydrates and carbohydrate conjugates 333.138 15.42 glucose Carbohydrates and carbohydrate conjugates 205.108 14.663 glutamate Amino acids, peptides, and analogues 246.135 12.09 glutamine Amino acids, peptides, and analogues 156.1 13.45 glycerate Carbohydrates and carbohydrate conjugates 189.077 9.189 glycerol Carbohydrates and carbohydrate conjugates 205.108 8.561 glycine Amino acids, peptides, and analogues 174.113 8.926 isoleucine Amino acids, peptides, and analogues 158.137 8.774 disaccharide_21.5 Carbohydrates and carbohydrate conjugates 204 21.5 disaccharide_14.71 Carbohydrates and carbohydrate conjugates 204 14.716 leucine Amino acids, peptides, and analogues 158.137 8.527 lysine Amino acids, peptides, and analogues 174.113 14.714 malate Dicarboxylic acids and derivatives 233.103 10.835 disaccharide_20.5 Carbohydrates and carbohydrate conjugates 361.169 20.515 mannitol monosaccharide 205.108 14.927 disaccharide_14.98 Carbohydrates and carbohydrate conjugates 217 14.98 methionine Amino acids, peptides, and analogues 176.093 11.135 myoinositol monosaccharide 305.1425 16.158 phenylalanine Amino acids, peptides, and analogues 192.12 12.181 proline Amino acids, peptides, and analogues 142.1 8.818 pyruvate Alpha-keto acids and derivatives 174.0586 6.025 raffinose Carbohydrates and carbohydrate conjugates 437.203 24.574 serine Amino acids, peptides, and analogues 204.124 9.509 shikimate Alcohols and polyols 204.1 13.783 sorbitol monosaccharide 319.158 14.991 succinate Dicarboxylic acids and derivatives 247.082 8.939 sucrose Carbohydrates and carbohydrate conjugates 361.169 19.886 hexose_13.45 Carbohydrates and carbohydrate conjugates 217 13.45 Carb_11.60 Carbohydrates and carbohydrate conjugates 292.1 11.671 threonine Amino acids, peptides, and analogues 219.11 9.806 disaccharide_14.35 Carbohydrates and carbohydrate conjugates 361 14.354 disaccharide_15.98 Carbohydrates and carbohydrate conjugates 361 15.98 valine Amino acids, peptides, and analogues 144.121 7.91