Quant m/z Other ID Compound Ret. Index Spectra Kegg PubChem ms5047-1-1 ms5047-1-1 ms5047-1-1 ms5047-1-2 ms5047-1-2 ms5047-1-2 ms5047-1-3 ms5047-1-3 ms5047-1-3 ms5047-2-1 ms5047-2-1 ms5047-2-1 ms5047-2-2 ms5047-2-2 ms5047-2-2 ms5047-2-3 ms5047-2-3 ms5047-2-3 ms5047-3-1 ms5047-3-1 ms5047-3-1 ms5047-3-2 ms5047-3-2 ms5047-3-2 ms5047-3-3 ms5047-3-3 ms5047-3-3 967.008 967.008@1.264 1.264 14.15181 15.89879 0 0 0 0 12.218564 18.068222 0 13.0389185 0 0 14.861571 15.182627 14.429996 0 0 14.973832 16.35702 0 15.653964 16.449455 14.368301 13.94233 0 0 0 967.008 967.008@1.8880004 1.8880004 16.044907 15.726749 0 13.720458 17.804327 16.543802 16.276033 13.412703 15.757051 0 13.90736 16.162136 15.45208 0 16.072153 15.102468 0 16.123072 15.285041 16.265247 16.18441 0 15.83096 16.081774 0 15.242876 0 60.0219 Glycolaldehyde 0.9330001 C00266 15.586518 15.459623 15.348797 16.18859 16.242466 16.147942 15.746042 15.684064 15.547859 15.70717 15.10292 14.972262 15.408097 15.351353 15.180453 11.889124 12.900489 13.131697 15.791392 15.561228 15.631887 15.458503 16.239058 15.482777 15.225131 15.271097 15.313946 207.9797 207.9797@0.8050001 0.8050001 14.417061 14.438792 14.474402 0 0 13.0017605 16.246164 16.253164 16.247 15.220416 15.206939 15.194487 14.100744 14.126946 14.138592 16.84976 16.82712 16.81417 14.659438 14.71403 14.749031 16.17143 16.182356 16.172857 16.740782 16.694494 16.713655 97.9673 97.9673@0.82699984 0.82699984 14.104517 13.990636 13.99161 0 15.597238 15.477947 14.540371 14.464099 14.48161 0 0 0 16.342594 16.313734 16.302729 14.596072 14.601133 14.57967 16.412767 16.380833 16.41181 0 0 0 14.342005 14.289875 14.256503 956.9776 956.9776@0.9060001 0.9060001 15.957329 16.288506 15.750132 13.757181 12.203041 13.744623 14.478706 12.448116 12.826549 14.204647 14.89183 13.987264 15.156635 13.43515 15.21985 14.303852 14.205793 13.865057 13.354112 15.182627 15.258971 12.979604 12.961268 13.370552 15.325551 15.022455 14.42633 181.074 181.074@1.5839998 1.5839998 14.7831 14.700765 14.522888 15.61186 15.549003 15.519175 15.407999 15.360813 15.412868 14.732221 14.631746 14.626051 14.593858 14.588597 14.656872 13.847156 13.910455 13.854382 14.595608 14.69903 14.711076 14.930138 14.878434 14.897089 14.033594 13.962263 14.011402 131.0943 131.0943@2.1720006 2.1720006 14.878434 14.821076 14.807506 15.597412 15.621822 15.634329 15.543031 15.51274 15.487056 15.030366 14.989528 14.93889 15.118333 15.120602 15.115979 14.139551 14.095314 14.060443 15.281965 15.338354 15.383299 15.351526 15.316706 15.312244 15.081733 15.093417 15.058837 165.0789 165.0789@3.4020002 3.4020002 13.839203 13.7806425 13.754157 14.622452 14.694468 14.653686 14.585901 14.546894 14.5554285 13.958643 13.849894 13.840188 13.9324 13.970375 13.910361 13.060696 13.058499 13.0389185 14.395333 14.342909 14.482619 14.572878 14.562839 14.511381 14.184797 14.17235 14.115369 90.0322 90.0322@0.9330001 0.9330001 14.251853 14.2179575 14.168359 14.613329 14.623195 14.605306 14.44262 14.427248 14.426133 14.089533 14.108687 14.046101 14.13571 14.099429 14.169456 13.314442 13.392183 13.352871 14.397273 14.368029 14.414487 14.418643 14.335251 14.357552 14.263856 14.270149 14.198061 216.0407 216.0407@0.92200035 0.92200035 14.027647 14.028252 13.989926 14.646109 14.660386 14.662056 14.105008 14.079736 14.110483 13.871136 13.832791 13.863025 14.104926 14.099594 14.153552 13.323337 13.349005 13.290739 14.212193 14.22581 14.244958 14.104354 14.098854 14.155055 13.96145 13.912608 13.899546 956.9774 956.9774@2.0099993 2.0099993 0 0 0 13.514098 11.977281 0 0 12.818782 13.716713 13.683542 0 0 0 0 12.176797 0 11.687813 0 0 0 12.051549 0 0 13.668995 0 0 0 131.0943 131.0943@1.8850001 1.8850001 0 0 0 14.413959 14.464482 14.47959 14.367278 14.31189 14.362765 0 13.837036 13.828732 0 0 0 0 0 0 14.146647 14.195988 14.2114315 0 0 14.142825 0 0 0 135.054 135.054@1.3659999 1.3659999 13.980585 13.927222 13.934428 14.460904 14.492917 14.447342 14.430059 14.397474 14.382084 13.402745 0 13.312599 0 0 0 0 0 0 0 0 0 13.823069 0 0 0 0 13.68431 958.9757 958.9757@0.9060001 0.9060001 14.200362 13.482304 13.442296 11.963618 0 0 0 12.990991 13.00264 11.845881 13.957828 13.422984 13.213863 12.057991 13.261801 12.544965 12.03686 12.091765 12.610103 13.672977 13.694684 0 12.400879 0 12.353147 13.456996 13.049508 147.054 147.054@0.9249998 0.9249998 13.301639 13.272777 13.3337145 13.693705 13.713708 13.641035 13.429668 13.3955345 13.400746 13.574001 13.50866 13.508908 13.655866 13.640133 13.641939 12.902752 12.942514 12.867473 13.596772 13.642955 13.6181555 13.557464 13.583553 13.556387 13.374633 13.413099 13.381948 956.9769 956.9769@1.0160003 1.0160003 0 0 0 13.377482 15.403944 13.776022 0 15.069283 13.832989 0 0 0 13.43593 0 11.725792 14.217049 14.266348 12.533086 0 0 0 12.916252 14.596364 13.56248 0 0 0 204.0894 204.0894@3.9479985 3.9479985 12.664669 12.628901 12.609871 13.380597 13.37843 13.350248 13.300066 13.327412 13.293327 12.93719 12.912328 12.881114 13.080152 13.042856 13.027733 12.159555 12.17149 12.113743 13.251926 13.254586 13.24466 13.352181 13.36837 13.336506 13.131536 13.095563 13.0652485 159.0186 159.0186@0.95000005 0.95000005 0 0 0 0 0 0 12.744413 12.751962 12.686938 12.222191 12.286557 12.1702385 0 0 11.419434 13.213257 13.287423 13.169611 12.241983 12.237808 12.068107 12.847057 12.709516 12.899168 13.050869 13.070456 13.104599 160.0154 4-Fluoromuconolactone 0.95100015 C16476 0 11.344851 11.473705 0 0 0 12.836247 12.820777 12.747983 12.332876 12.403011 12.432803 0 0 0 13.369869 13.348866 13.312033 12.249113 12.095397 12.24377 12.828532 12.899357 12.875365 13.074308 13.104272 13.136511 114.0318 114.0318@0.9379999 0.9379999 0 12.5589 12.583788 0 0 0 13.053756 13.014369 12.981389 12.645433 12.589651 12.596422 0 0 0 12.646784 12.666889 12.526255 12.691525 12.743151 12.726005 12.955649 12.879009 12.891594 12.979424 12.966145 12.977637 294.1824 294.1824@9.494001 9.494001 12.515206 12.569143 12.617697 12.545929 12.59549 12.584963 12.520619 12.473452 12.552188 12.562719 12.496854 12.485578 12.521846 12.573174 12.576011 12.544482 12.5166855 12.473706 12.5610485 12.52821 12.508042 12.479023 12.546171 12.441907 12.545929 12.5779 12.496354 102.0319 102.0319@0.93499994 0.93499994 12.293183 12.213408 12.316565 12.611947 12.696532 12.688469 12.572463 12.524542 12.5377035 12.18797 12.138271 12.194449 12.227615 12.192909 12.240195 11.515699 11.320801 11.424167 12.416269 12.520864 12.482555 12.46786 12.405142 12.496854 12.308623 12.389093 12.253848 203.0251 Cystathionine ketimine 0.95299983 0 0 0 0 0 0 11.484822 11.307201 11.451211 0 0 0 0 0 0 12.635718 12.599913 12.5598545 0 0 0 11.578845 11.61563 11.744413 12.103616 12.174613 12.068442 99.9644 99.9644@0.8249999 0.8249999 0 0 0 11.837627 11.761967 11.779719 11.383164 11.388017 11.377753 11.734709 11.661333 11.62388 12.104271 12.021327 12.005976 0 0 0 11.925183 12.153235 12.086468 11.779309 11.654188 11.613329 11.715961 11.533816 11.631633 115.9958 115.9958@0.817 0.817 0 0 0 0 0 0 11.735133 11.857981 0 11.653741 0 11.655084 11.579315 11.502831 0 0 0 0 0 0 0 0 0 0 11.929628 0 11.973698 308.119 308.119@5.9570003 5.9570003 0 0 0 0 0 0 0 0 0 16.630152 16.503267 16.481325 16.606709 16.596567 16.611414 15.326042 15.268031 15.327588 16.990812 16.99181 16.962387 16.675129 16.673115 16.674522 0 0 0 90.0319 D-(+)-Glyceraldehyde 1.3720001 C00577 0 0 0 0 0 0 0 0 0 16.678503 16.657541 16.659605 17.010834 17.026167 17.021187 16.649494 16.633747 16.643291 15.940909 15.932238 15.959414 15.959526 15.934198 15.927107 15.394832 15.399611 15.365537 334.098 Penicillin G 4.612 C05551 0 0 0 0 0 0 0 0 0 15.453464 15.332736 15.307556 15.581524 15.628473 15.580583 14.840728 14.81017 14.795075 15.535701 15.570775 15.582583 15.331442 15.31819 15.363314 0 0 0 352.1084 Penicilloic G acid 5.4079995 C16672 0 0 0 0 0 0 0 0 0 15.071253 14.970915 14.876614 15.1130905 15.135669 15.145694 13.618615 13.888363 13.778384 15.364135 15.392318 15.398911 15.057696 15.078985 15.033595 0 0 0 308.119 308.119@5.3300014 5.3300014 0 0 0 0 0 0 0 0 0 15.678628 15.548039 15.510425 15.661945 15.638776 15.634669 14.769683 14.725206 14.750864 15.801304 15.83721 15.852262 15.621279 15.571338 15.658629 0 0 0 308.119 Tyrphostin B44 (-) 5.4069996 0 0 0 0 0 0 0 0 0 15.254401 15.188357 15.132501 15.317696 15.300746 15.335041 14.51533 14.551348 14.498662 15.463524 15.505005 15.485923 15.252555 15.277505 15.241946 0 0 0 188.0495 F-Honaucin A 1.3720001 0 0 0 0 0 0 0 0 0 15.169064 15.180414 15.164829 15.315044 15.312139 15.34852 15.254549 15.288722 15.316459 14.932952 14.918537 14.942422 15.054986 15.072928 15.05435 14.873925 14.870075 14.810873 627.2693 C20 H39 N10 O13 0.7719999 0 0 0 0 0 0 0 0 0 14.715533 14.696532 14.616146 14.923373 14.856717 14.925508 13.698921 13.664447 13.655084 14.299781 14.367414 14.339224 14.4852 14.364476 14.382084 0 0 0 704.2167 C22 H34 N13 O12 S 5.331 0 0 0 0 0 0 0 0 0 14.484948 14.352871 14.282436 14.467543 14.476049 14.500779 12.755513 13.051888 13.185959 14.64684 14.691254 14.6933775 14.424625 14.423969 14.380731 0 0 0 956.9776 956.9776@1.33 1.33 0 0 0 0 0 12.480286 0 0 0 11.912889 0 11.290019 0 0 11.725792 0 0 12.24585 11.326429 11.548341 0 0 0 0 0 0 0 290.108 N-Succinyl-L-diaminopimelic acid 4.612 C04421 0 0 0 0 0 0 0 0 0 14.162076 14.114474 14.094573 14.294118 14.320518 14.280118 13.757911 13.759577 13.763835 14.297776 14.32214 14.356795 14.186656 14.18022 14.169612 0 0 0 1011.0322 1011.0322@1.3729998 1.3729998 0 0 0 0 0 0 0 0 0 13.910268 13.877476 13.929351 14.092674 13.977906 14.1649065 13.903505 13.901622 13.869593 13.506556 13.499224 13.429407 13.430714 13.320941 13.364271 13.038748 13.096716 12.932215 645.2798 Oxonitine 0.77799994 0 0 0 0 0 0 0 0 0 13.07364 13.094902 13.03686 13.153394 13.13041 13.169142 12.36167 12.377211 12.290019 12.751334 12.782793 12.76963 12.949644 12.9728 12.948003 0 0 0 978.2745 Kaempferol 3-sophoroside-7-(2-ferulylglucoside) 5.9550014 0 0 0 0 0 0 0 0 0 12.647908 12.542065 12.589886 12.622051 12.715962 12.665113 12.2662 12.36167 12.217352 12.733227 12.975132 13.0426855 12.659327 12.598285 12.70174 0 0 0 187.0525 187.0525@1.3729998 1.3729998 0 0 0 0 0 0 0 0 0 12.923698 12.915692 12.854479 13.0235815 12.932215 13.0168085 12.912328 12.908956 13.079318 12.760928 12.6827755 12.657319 12.731956 12.73957 12.767564 12.498101 12.534304 12.601771 230.1412 Camoensine 5.333001 C10758 0 0 0 0 0 0 0 0 0 12.676178 12.541822 12.568668 12.56534 12.657095 12.677058 11.945078 11.762382 11.741467 12.671541 12.699356 12.811173 12.5622425 12.610794 12.55267 0 0 0 193.0739 Phenylacetylglycine 5.1129994 C05598 0 0 0 0 0 0 0 0 0 12.492353 12.321082 12.328114 12.40594 12.492854 12.467606 11.399278 0 0 12.728345 12.783612 12.78177 12.545689 12.577193 12.518899 0 0 0 230.1419 230.1419@5.4079995 5.4079995 0 0 0 0 0 0 0 0 0 12.40939 12.397408 12.30976 12.363862 12.461223 12.433325 11.721099 11.716819 11.77149 12.546171 12.630949 12.556026 12.48079 12.394196 12.410451 0 0 0 958.975 958.975@1.3279996 1.3279996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 527.1718 C17 H19 N16 O5 6.5199995 0 0 0 0 0 0 0 0 0 12.12606 11.960002 11.903129 12.042685 12.104926 12.061372 0 11.360298 0 12.192601 12.345406 12.241388 12.087462 11.996473 12.08945 0 0 0 1041.0424 1041.0424@0.76700014 0.76700014 0 0 0 0 0 0 0 0 0 0 0 0 12.379378 11.943613 0 0 12.55339 11.454299 11.729197 0 0 11.610102 0 12.254438 11.4476 0 0 1034.9916 1034.9916@0.7589999 0.7589999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 638.2193 638.2193@5.958 5.958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.466586 11.430976 11.34596 0 0 0 0 0 0 1009.0153 1009.0153@1.0550001 1.0550001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.1612 428.1612@5.9550004 5.9550004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 706.133 706.133@6.002999 6.002999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.9848 179.9848@0.80100006 0.80100006 0 0 0 0 0 0 14.033681 0 0 0 0 0 0 0 0 14.78484 14.709191 14.739147 0 0 0 14.145057 0 0 0 14.305064 14.3456135 131.0231 131.0231@0.95100015 0.95100015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.5919895 11.503328 11.48079 0 0 0 0 0 0 0 0 0 404.3126 404.3126@13.796998 13.796998 11.9783535 0 0 0 0 0 0 0 0 11.791163 11.329796 12.730045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0