metabolite_name 2110-DR-R1 2110-DR-R2 2110-DR-R3 2110-C-R1 2110-C-R2 2110-C-R3 2110-ET-R1 2110-ET-R2 2110-ET-R3 4710-DR-R1 4710-DR-R2 4710-DR-R3 4710-C-R1 4710-C-R2 4710-C-R3 4710-ET-R1 4710-ET-R2 4710-ET-R3 2,4-Dihydroxybutanoic acid 0.002163031 0.001973074 0.002386835 0.001763207 0.000799236 0.000540339 0.000937315 0.000742605 0.001030034 0.002064953 0.002263676 0.003106375 0.000652635 0.000579647 0.000396397 0.00079774 0.000842445 0.000853337 2-Aminobutyric acid 0.000908405 0.001082254 0.001144271 0.000755429 0.000605921 0.000556977 0.000729793 0.00065894 0.000742138 0.001482362 0.001132197 0.001414547 0.000708019 0.000709388 0.000561119 0.000597907 0.000957239 0.000878796 3-Aminoisobutanoic acid 0.001989986 0.002326341 0.004101433 0.008130659 0.003761531 0.005421507 0.000181397 4.52E-06 0.005617698 0.005017564 0.000431642 0.007769884 0.002653273 0.005169387 4.52E-06 0.001645661 0.001087222 4.52E-06 3-indoleacetonitrile 0.00496662 0.005635759 0.007397131 0.006708208 0.00650611 0.006283317 0.0066247 0.008210066 0.00834571 0.007499531 0.007016378 0.007212278 0.00768415 0.009805058 0.007123666 0.007725408 0.010717089 0.008863118 Adenine 0.039482412 0.035861721 0.029730562 0.140006933 0.028240288 0.039436289 0.027490275 0.033958481 0.035102725 0.057745828 0.039435234 0.068122088 0.042482677 0.049282511 0.059751947 0.033391119 0.061430113 0.150838136 Agmatine 0.007125275 4.52E-06 0.039774241 0.034308147 0.043214011 0.026744037 0.065133903 0.035524734 0.028402513 0.102429557 0.092626697 0.026446384 0.018150641 4.52E-06 4.52E-06 4.52E-06 0.050143405 0.052952489 Alanine 2.503979517 2.478129209 2.782579375 3.436016587 3.114885282 4.053433763 3.026656371 2.904210424 3.283635803 4.389808682 2.704650504 3.187782883 3.105022034 4.671021413 4.700225855 3.291281593 3.71139606 2.926520389 Allantoin 0.302545554 0.341223849 0.397157461 0.28140037 0.279073941 0.322487989 0.33073237 0.373278138 0.374565362 0.457151139 0.4877743 0.469688038 0.355659124 0.430570775 0.421702034 0.397503399 0.488594931 0.392711033 alpha-Tocopherol 0.288045219 0.376772749 0.384092268 0.420251917 0.305766418 0.421331242 0.348471234 0.309625913 0.339162503 0.461175041 0.418348932 0.442541742 0.337127438 0.465698708 0.351710782 0.461242208 0.363439335 0.334355364 Aminoadipic acid 0.030403362 0.050352518 0.024138034 0.01994679 0.009238537 0.019601742 0.016141896 0.015475149 0.020032775 0.120758638 0.055697829 0.048090544 0.019895038 0.019819025 0.020547535 0.011951946 0.020505158 0.017904767 Arabinose 0.165542818 0.159797975 0.124448585 0.12811657 0.120537195 0.118403089 0.123424039 0.108266123 0.101924295 0.105143167 0.132734281 0.11529773 0.117286919 0.103971472 0.107020395 0.12603958 0.106416138 0.10795607 Arabitol 0.158521259 0.095683838 0.047332486 0.099363097 0.176401718 0.183172842 0.050143427 0.15167223 0.082237471 0.117370534 0.25575616 0.172188581 0.164649067 0.41304937 0.578130613 0.19462863 0.62621975 0.381197164 Arginine 1.401496462 1.555819582 1.552367977 1.78980361 1.445037135 2.703698572 1.198395378 1.436619871 1.543398046 5.105194745 5.793514803 5.13711578 1.325494105 4.864602026 4.419952531 2.25672192 3.508172795 2.764534142 Asparagine 21.16680243 22.62891164 24.91556327 22.50392762 16.41233043 26.44016453 17.1083856 20.58188685 23.81504678 49.40874597 43.178753 45.58361628 19.92487665 34.92581636 34.24406921 26.86104052 32.0865625 26.92464919 Aspartic acid 1.704730519 1.905276038 1.968114904 2.158292554 1.634610957 1.410506231 2.199804123 1.899841685 1.794368944 2.140543429 1.890897279 1.546708875 1.580131126 2.017364169 1.151393843 2.232908966 1.675645635 1.458366601 beta-Alanine 0.062426744 0.044653898 0.049087209 0.036770937 0.043972403 0.031254878 0.035747054 0.050599566 0.065385018 0.13411544 0.063481504 0.077023366 0.060001356 0.074988532 0.058729854 0.068251347 0.074940066 0.052633805 Campesterol 0.716140616 0.975502804 1.088566836 1.25927928 0.924478216 1.17666346 0.997738436 0.85340281 0.901980147 0.826451314 0.838054111 0.820111187 0.750164767 0.927794574 0.791832976 0.89753802 0.712636934 0.720448138 Catechin 0.002136206 0.002832293 4.52E-06 4.52E-06 0.00127205 0.001349957 0.001097326 4.52E-06 4.52E-06 0.003176212 0.00180716 0.001442326 4.52E-06 0.001433006 0.002038622 0.000743952 0.001271281 0.000600662 Citric acid 4.167778039 6.370229625 5.768773738 8.917531427 5.251534524 7.771907841 7.702482045 5.899777618 7.316780582 6.094110358 8.587969889 5.945875347 5.164839736 8.796631465 6.808615248 7.35897255 6.650479498 5.990908145 Cysteine 1.386511679 1.251523098 0.987950377 0.845063813 0.671192177 1.024587975 0.771257324 0.89028806 0.911204244 1.645654579 1.179328763 1.22764835 0.759914094 0.895104798 0.96097233 0.739753857 0.740278966 0.774802668 D-Malic acid 5.355444675 8.239050264 5.089691557 5.010728125 3.496320846 4.016035056 4.317889453 4.459651839 3.827379599 10.86107734 9.020237294 7.756639697 4.052319806 4.325457305 4.551510517 5.693209733 4.295417989 4.562364838 Erythritol 0.087156547 0.043008804 0.046512457 0.072510349 0.073491536 0.069813891 0.050878558 0.138717642 0.029820826 0.088025646 0.162401374 0.055795599 0.084314825 0.247490386 0.287325026 0.116041507 0.212962758 0.183044334 Erythronic acid 0.003746961 0.004527781 0.004063311 0.003337225 0.002597067 0.00466826 0.002570993 0.003119833 0.003737885 0.004142554 0.003354863 0.003018526 0.001514264 0.001164268 0.001567069 0.001672575 0.001578869 0.001807073 Ethanolamine 0.269855122 0.272160014 0.528489323 0.279076276 0.376857816 0.306851279 0.453313898 0.340471781 0.502242744 0.404314836 0.453528074 0.286587754 0.509273966 0.470088271 0.273768553 0.267089148 0.377696524 0.303176286 Fructose 0.789126496 1.013311652 0.55565176 0.544136777 0.546977057 0.728544323 0.496056045 0.413778121 0.519646858 0.811257544 0.636274614 0.875018648 0.411010013 0.574306693 0.726839517 0.490790664 0.588656447 0.5299003 Fumaric acid 0.151430917 0.233972922 0.200881944 0.111627299 0.063543759 0.06890337 0.08498132 0.197572614 0.078229508 0.264703956 0.20895674 0.221146445 0.069102323 0.089916909 0.087123012 0.082088291 0.103128609 0.161622755 Galactinol 6.754558406 11.79392598 10.88596914 8.062693281 7.987484052 11.20711292 11.72024641 8.610415823 14.24262734 7.566642913 9.508484323 7.055264683 9.454691231 8.938971957 4.742182928 13.97740883 8.057228913 7.118664578 Galactonic acid 0.119757634 0.117628178 0.154386276 0.260516987 0.174066399 0.352376503 0.208307839 0.281560194 0.310147654 0.29371552 0.212557346 0.24160658 0.207614061 0.357598656 0.566316242 0.303210551 0.202677848 0.286753115 Galactose 0.468094751 0.545196962 0.29136594 0.44424999 0.410068706 0.499829685 0.46694299 0.335640532 0.374544698 0.563576707 0.624128444 0.445140628 0.507164408 0.640269696 0.784412736 0.505593743 0.574899364 1.092852854 Galactosylglycerol 1.256958463 1.426610993 1.75730956 2.342048349 1.47103579 1.806127279 1.859862573 1.609731806 1.656564857 1.782532612 1.886463905 1.965027013 1.752283472 2.21542974 1.780006147 2.086726531 1.930757561 1.855838754 gamma-Aminobutyric acid 0.270160204 0.32275306 0.248720376 0.230625207 0.224027021 0.324093169 0.205190769 0.238042318 0.256972693 0.579455358 0.363499319 0.390955767 0.17653957 0.464086041 0.692700539 0.183136743 0.284455137 0.3277429 gamma-Tocopherol 0.029474243 0.039168782 0.048160959 0.070036497 0.048379996 0.074012039 0.05014161 0.044187447 0.051536492 0.034536403 0.039666093 0.023174203 0.055270062 0.060237211 0.043109287 0.05665728 0.039726781 0.042578148 Gluconic acid 0.531539511 0.556659428 0.733675828 1.144624798 0.798454963 1.592558134 0.952197372 1.293838065 1.409599535 1.31075099 1.009254906 1.1314416 0.952493162 1.625590088 2.558910922 1.334473403 0.896514598 1.2787453 Glucose 1.693177854 1.952067466 1.234964971 1.294227645 1.175901223 1.439727568 1.150139583 0.899206255 1.052872784 1.303657695 1.421457472 1.365537978 0.865780163 1.280691281 1.431680325 1.113560959 1.183129047 1.396171572 Glucose 6-phosphate 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.075645045 0.121455333 0.158517787 4.52E-06 4.52E-06 4.52E-06 0.081372916 0.124525143 0.153690105 0.28987972 Glutamic acid 4.420151432 4.946581096 5.592516372 7.095139787 5.16329427 6.033258377 4.854812388 4.760134125 5.177068383 8.056206248 7.658046167 8.477579597 5.592658681 9.435380428 7.797565259 6.286624568 7.273285774 6.718310862 Glutamine 2.885378274 3.432277889 1.933267545 0.846465716 1.1661857 1.449056392 0.75152406 1.186598612 1.003580035 5.842629022 4.209300689 5.152629863 1.357580205 3.662394271 4.729647435 1.19206503 2.818075819 1.921206614 Glyceric acid 0.042378104 0.059841082 0.04670907 0.026957125 0.025508432 0.037626852 0.025428024 0.03885179 0.042459344 0.075115417 0.06216092 0.06370821 0.020508383 0.023166636 0.037127771 0.024189775 0.02319148 0.029007377 Glycine 0.391302983 0.418475702 0.4672779 0.659026039 0.445122881 0.647395933 0.484475902 0.508378867 0.597937889 0.764987265 0.5489617 0.516401304 0.517800481 0.639138376 0.631722837 0.609373039 0.541837996 0.506555363 Glycolic acid 0.037120026 0.054513372 0.037678732 0.09209789 0.03822787 0.069899948 0.055144637 0.054269574 0.043315836 0.0998327 0.07988179 0.12055288 0.049341607 0.070987686 0.078045399 0.079404404 0.05949262 0.055904776 Histidine 0.597247652 0.744912656 0.590358967 0.352297632 0.370853075 1.178178656 0.28421422 0.492105327 0.481909123 2.273462504 2.054487893 1.549176038 0.551701907 2.449160746 1.691480097 0.468550968 0.848258942 0.509437426 Homoserine 0.017714498 0.017130332 0.019186669 0.005860778 0.009413564 0.022400499 0.00541349 0.014503725 0.018442805 0.057771827 0.039360143 0.052258845 0.005102892 0.019281915 0.036043742 0.006579054 0.043220392 0.016630958 Inositol-Phosphate 0.007708489 0.009323369 0.012225455 0.012777145 0.007435893 0.012437076 0.008731336 0.007631362 0.009056576 0.016208611 0.020266434 0.017688952 0.009493447 0.014940323 0.014853207 0.012281632 0.010151741 0.011414346 Isoleucine 0.282496323 0.34318133 0.299222063 0.186768446 0.179044654 0.197614541 0.170460507 0.222034149 0.167622527 0.560288101 0.320863616 0.354582294 0.177955846 0.220082489 0.220564603 0.183365895 0.242681331 0.256758649 Isothiocyanoethylphosphate 0.002199248 0.001273715 0.003503167 0.002264574 0.002162064 0.001337322 0.003276189 0.002292455 0.002272557 0.00159453 0.002345459 0.002102799 0.002767415 0.002240923 0.002082044 0.001061023 0.002277421 0.001392033 L-Dehydroascorbic acid 4.52E-06 6.09405E-05 7.76202E-05 0.00020018 1.52615E-05 7.0568E-05 0.000134859 5.2585E-05 6.85341E-05 3.32048E-05 6.70112E-05 6.19895E-05 2.81028E-05 3.17855E-05 4.40968E-05 4.52E-06 7.59062E-06 4.52E-06 Leucine 0.280574942 0.334227487 0.275923498 0.182675919 0.172565608 0.174485887 0.168859425 0.251391742 0.157706293 0.44770579 0.225037125 0.236297844 0.175388304 0.188046149 0.157996172 0.168094846 0.170421336 0.1751583 Linoleic acid 0.03553385 0.046398155 0.04247529 0.067605407 0.039038553 0.043455051 0.041293215 0.036699496 0.040393067 0.036527583 0.02991451 0.039252682 0.034491456 0.045605677 0.033443697 0.039681066 0.091760194 0.043370829 Lysine 0.112485876 0.187476202 0.173754755 0.129115787 0.109879209 0.221485922 0.125022274 0.160887066 0.178581522 0.481076851 0.469925391 0.331042158 0.131325259 0.326875402 0.248667301 0.168660292 0.211341329 0.151522335 Malonic acid 0.124441614 0.124301275 0.09590582 0.083227629 0.053201267 0.106456476 0.070421685 0.113512257 0.111994583 0.125482817 0.100401725 0.133316412 0.069480579 0.074190925 0.086966448 0.079571554 0.081160028 0.066886446 Maltose 1.014449887 1.706429415 0.059761923 0.144592672 0.656738415 0.306676014 0.211530002 0.294179974 0.184713245 0.855192395 0.470509889 0.29148985 0.581895816 0.340774881 0.511190047 0.510026102 0.501156995 1.112269754 Mannitol 0.068409526 0.128770926 0.02953216 0.090407736 0.179397658 0.18121601 0.047712722 0.179132783 0.059864647 0.124621425 0.161710619 0.134187707 0.116611748 0.42207146 0.375422376 0.144891633 0.313600159 0.289101677 Mannose 0.279369534 0.352260908 0.411870866 0.341329308 0.344808116 0.357312816 0.331746412 0.388384861 0.41978768 0.478638352 0.450049453 0.473974861 0.385039669 0.507599558 0.434033226 0.447274349 0.587048359 0.456780459 Methanolphosphate 0.000801124 0.000426655 0.001348013 0.000946097 0.000482705 0.000701056 0.001105649 0.000800353 0.000604759 0.000701337 0.00073327 0.000948499 0.000813555 0.000665848 0.000956622 0.000489757 0.000851329 0.000778735 Methionine 0.039641826 0.046585405 0.042921773 0.009538908 0.020466283 0.038455537 4.52E-06 0.010247747 0.024870879 0.127593143 0.049019887 0.046206331 0.009039098 0.03383022 0.030306434 0.011110105 0.062651661 0.014047732 MG 16:0 0.017530555 0.019212647 0.018070618 0.020048588 0.023876636 0.018662244 0.018385029 0.032171151 0.017810602 0.011134384 0.006970235 0.006998944 0.017511608 0.017347181 0.007484035 0.009214421 0.017727449 0.008387723 MG 18:0 0.016356824 0.019024664 0.018746793 0.017796957 0.021019182 0.01792995 0.019629391 0.021039918 0.018442715 0.000530729 0.000707134 4.52E-06 0.018940342 0.016981592 0.000504497 0.000553687 0.003835936 0.000319983 MG 18:2 0.001582023 0.001827655 0.000683296 0.000978574 0.00145189 0.000845013 0.000688072 0.001279738 0.000541422 0.001041336 4.52E-06 0.001156508 0.000764173 0.000864871 0.00124642 0.00079663 0.0026917 0.001895427 Myo-inositol 2.463614696 3.286003217 3.031574146 3.450639779 3.127943446 4.105819096 3.577065809 2.753342131 3.803097825 2.375420147 2.213802337 2.153102783 2.669228186 2.856943201 2.503033638 2.160891334 2.376862345 2.063550377 Nicotinic acid 0.005544781 0.004955118 0.005721638 0.005172668 0.006835047 0.008663148 0.005407224 0.005450425 0.0067597 0.007666711 0.007921543 0.008698526 0.007228997 0.009726548 0.009233638 0.007988219 0.007740365 0.007595308 Octadecatrienoic acid 0.001778003 0.001669422 0.002747818 0.003726207 0.001971514 0.002559654 0.001711073 0.0019802 0.002281529 0.002511939 0.002061448 0.002818199 0.002714786 0.003888933 0.003216597 0.002995182 0.005357525 0.003212667 Oxoglutaric acid 0.183867938 0.22778185 0.120724351 0.210909496 0.154520285 0.151046978 0.192967788 0.136247684 0.099369052 0.423410643 0.213214783 0.290314647 0.160692127 0.214618755 0.218609641 0.285188254 0.308308844 0.283785415 Pentonic acid 0.001186492 0.00173573 0.000495189 0.001199416 0.000893492 4.52E-06 0.000517129 4.52E-06 0.000225609 0.001958613 0.002103026 0.001426696 0.000863564 4.52E-06 4.52E-06 0.000596222 0.000868381 0.001153198 Pentonic acid-4 0.001189539 0.001357053 0.000794822 0.001278788 0.000769867 0.001167332 0.000845112 0.001022191 0.001183767 0.001925159 0.001688108 0.001602267 0.001552206 0.001031861 0.001405024 0.001246767 0.001025519 0.001050774 Phenylalanine 0.675592727 0.568352135 0.473971717 0.3827259 0.354295906 0.701521305 0.289032845 0.442778487 0.376729839 0.613487373 0.333176112 0.513130282 0.236120976 0.236294541 0.39222671 0.240088625 0.205544307 0.225036087 Phosphoric acid 27.30732854 32.68094227 32.19102593 40.2983932 32.70260899 39.11729798 33.29941477 30.33772349 32.04113355 50.24834209 51.7862461 50.89641151 33.65456879 52.28240821 59.95665289 45.10661845 40.77824994 47.80414278 Pipecolic acid 3.041350483 3.090029486 3.287384144 2.911545031 0.796346069 1.375445406 1.014205056 1.016711567 1.277890862 8.632092637 4.688907262 3.352098021 3.505488509 2.960407707 0.887777276 0.772259715 1.109195338 1.649261669 Porphyrin-ring 0.001141315 0.001993745 0.001421842 0.000851411 0.002007833 0.001778808 0.002143346 0.000884599 0.00152217 0.000960915 0.001824006 0.0007277 0.002481561 0.001830659 0.000763033 0.001369405 0.00090503 0.000778452 Proline 1.767831958 1.32331292 2.567011951 2.499793361 1.461415981 2.089724847 0.839323122 0.72756355 0.853133369 5.920986793 5.28661661 6.80352064 3.240657353 11.55095616 9.089930629 3.445590388 8.243191483 5.415741039 Putrescine 0.038373503 0.060945956 0.13681744 0.129708676 0.076854351 0.085213872 0.098132943 0.107331553 0.094101553 0.230498067 0.137254189 0.128267822 0.076812446 0.148982861 0.111923031 0.098480459 0.194309921 0.133008082 Quinic acid 4.52E-06 4.52E-06 0.000729212 0.000463119 9.35552E-05 4.52E-06 0.000414272 0.00041062 4.52E-06 0.002325844 0.002455895 0.002131719 4.52E-06 0.000370998 0.000528003 0.000247186 0.000723985 0.000321938 Raffinose 157.1708178 171.0432762 194.2191452 247.3980527 152.7487403 208.6524465 218.2701729 176.8053165 192.6478458 192.2642595 184.9068475 185.9654334 171.5464362 176.5927655 143.8725426 192.8783664 140.8061789 135.175916 Ribonic acid 0.005669265 0.007146589 0.006068458 0.004519062 0.003638848 0.003854597 0.003720321 0.003476653 0.003452756 0.007216463 0.00642484 0.006385736 0.003654742 0.004129237 0.003431099 0.003493271 0.00399955 0.003687992 Ribose 0.037248579 0.032826691 0.034550913 0.056312441 0.041754782 0.040700022 0.04792565 0.04267831 0.037532824 0.067302397 0.073220058 0.050223495 0.089192696 0.117156906 0.095954849 0.06129979 0.179131904 0.167648207 Scyllo-inositol 0.015940906 0.021946462 0.024785937 0.017142952 0.017407116 0.024781971 0.02140577 0.022062278 0.030255104 0.037553591 0.048164737 0.038050424 0.020411135 0.029543081 0.027837658 0.032442836 0.027740205 0.02896683 Serine 0.237166304 0.313927014 0.174750626 0.121120042 0.112282078 0.156587595 0.100076907 0.227926119 0.145628792 0.849908077 0.338423831 0.2427424 0.147831197 0.190299939 0.169271557 0.145596538 0.204939312 0.192580449 Sitosterol 2.475597036 3.299173104 3.745640124 4.177656631 2.95502559 3.800027598 3.008246789 2.777287413 2.856873178 3.825954002 4.07277776 3.846016943 2.614067222 3.873733965 3.385667973 3.526193179 2.835867417 3.127108008 sn-Glycero-2-phosphate 0.001315021 0.001329384 0.001527442 0.001250496 0.001237177 0.001502932 0.001055038 0.001260534 4.52E-06 0.001983192 0.001864662 0.002251421 0.001484686 0.002382499 0.001859775 0.001742809 0.0022939 0.002105199 sn-Glycero-3-phosphate 0.221417396 0.228754398 0.261210956 0.2568859 0.205275977 0.212440299 0.180900288 0.178962648 0.188280767 0.340790092 0.304800773 0.3730534 0.241583033 0.393325556 0.335244094 0.297595775 0.367504203 0.33448958 Sorbitol 0.424727044 0.289710623 0.422087308 0.698325074 0.517215056 0.907475786 0.523912573 0.508305616 0.729812761 0.447482821 0.409909055 0.380741454 0.52850729 0.983614527 1.960565318 0.713656548 0.590759425 0.740599336 Stachyose 6.62120542 7.718198098 8.874322732 10.26371767 6.889070041 9.946114571 10.13117271 8.146111212 9.41760133 7.627174077 8.102027842 8.381408422 9.726340286 9.925921109 6.687464669 9.959142857 7.507714902 6.695032077 Stigmasterol 0.177789671 0.26117003 0.232165802 0.187899163 0.215990886 0.260985279 0.19326716 0.202171467 0.233912766 0.362116495 0.392428288 0.346706806 0.181962594 0.306183791 0.279295743 0.274820364 0.273779213 0.27831547 Succinic acid 0.161396107 0.193142161 0.221470843 0.275559522 0.167004122 0.28526845 0.158939258 0.18668675 0.206912259 0.261643754 0.234306666 0.2341912 0.160097299 0.258651202 0.396970676 0.196277854 0.163302676 0.270031421 Sucrose 289.8108551 256.1879939 409.6397432 429.5711248 313.6594658 374.7914275 344.581711 301.2277824 350.7975043 433.8898341 375.6923125 446.2633921 343.3194199 505.8936898 412.2682599 446.3104968 484.5964919 431.0037932 Sucrose 6-phosphate 0.054172067 0.068724876 0.109095604 0.072788783 0.071154865 0.09175933 0.116270574 0.074412607 0.086239113 0.110583425 0.114449851 0.095319985 0.058701647 0.170146479 0.14171725 0.118056316 0.061667177 0.07474851 Threitol 0.000437502 0.000655112 0.000639266 0.00038645 0.000783664 0.000922627 0.000383366 0.000769408 0.000587087 0.001110721 0.001727412 0.000776384 0.000812342 0.001288624 0.001949908 0.000598336 0.000992559 0.001143983 Threonic acid 0.00866886 0.010024376 0.012492666 0.008135649 0.006342624 0.00650184 0.007548735 0.006476944 0.006960143 0.01141059 0.011760944 0.012105522 0.006829103 0.00801293 0.005479776 0.007388632 0.007106748 0.007031801 Threonine 0.504922781 0.510976638 0.502717324 0.441470969 0.386865863 0.436017996 0.512940481 0.459461574 0.434841383 1.048056107 0.719740372 0.675716189 0.623038838 0.537209654 0.590710824 0.573334235 0.783002276 0.565243206 trans-Aconitic acid 0.109076485 0.138956677 0.128634815 0.201363759 0.106599089 0.138808212 0.126313856 0.109202312 0.13444127 0.179305679 0.207708389 0.179590758 0.148576607 0.226686784 0.17921332 0.173645998 0.259377545 0.251143104 Trehalose 4.52E-06 4.52E-06 4.52E-06 0.055128146 0.068961778 0.070874262 4.52E-06 0.110488281 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.050441005 0.208491513 0.162134308 0.05855621 0.096585455 0.024749512 Tryptophan 0.811253467 0.911616882 0.952546835 1.475188082 1.137656422 1.697769438 1.275678299 1.488006636 1.478435857 1.234224966 2.096339012 1.165521189 3.096640692 1.583763934 2.47846143 3.947330397 1.699989463 2.441192529 Tyramine 0.000457257 0.001048627 0.000753389 0.000240829 0.000401262 4.52E-06 0.000288788 0.000488451 0.000436584 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 Tyrosine 0.176924564 0.171020665 0.18058581 0.182093365 0.155441919 0.186924412 0.168035406 0.211470692 0.170061547 0.208707514 0.158287939 0.162913321 0.147983715 0.155043993 0.169274861 0.158781392 0.142049898 0.138812876 U0970.7/184 0.000808518 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.007671693 0.009068443 0.01516635 0.000472884 4.52E-06 0.006113117 0.003708241 0.003974104 0.004696781 U1070.1/131 0.00117448 0.001054931 0.001592543 0.001234588 0.001170109 0.001354825 0.001460522 0.000815305 0.000824035 0.001229212 0.001335442 0.001851509 0.000863457 0.000242213 4.52E-06 0.000839656 0.000710335 0.000739389 U1093.6/147 0.000138511 0.000142245 0.000193027 0.000173192 4.52E-06 4.52E-06 4.52E-06 0.00021565 9.92714E-05 0.000122453 4.52E-06 0.000182665 0.000123542 4.52E-06 0.00015772 4.52E-06 4.52E-06 0.000158805 U1121.3/332 0.000768418 0.000521284 0.000743597 0.000398701 0.000493762 0.000651561 0.000459186 0.000365191 0.000607545 0.00103295 0.000964726 0.001227961 0.000584636 0.000889632 0.000774647 0.000691166 0.000507194 0.000588005 U1124.3/140 0.000440033 4.52E-06 4.52E-06 0.000332378 4.52E-06 4.52E-06 4.52E-06 0.001745623 4.52E-06 0.000863984 3.9188E-05 0.000861476 4.52E-06 4.52E-06 0.000290666 4.52E-06 4.52E-06 9.05761E-05 U1127.5/140 0.001999399 0.001159849 4.52E-06 0.00169722 0.001423081 4.52E-06 0.001422855 4.52E-06 0.001698443 0.00174798 0.001756924 0.00283277 4.52E-06 0.001551234 4.52E-06 4.52E-06 0.001627876 4.52E-06 U1137/184 0.000779347 0.0014427 4.52E-06 4.52E-06 0.001883342 0.001195243 0.001274334 4.52E-06 0.000594053 0.00237938 0.000514319 0.001469629 0.000357515 0.000314193 4.52E-06 0.000279526 0.002515951 4.52E-06 U1169.9/198(mstfaTHERMO) 0.007785482 0.007161443 0.006225772 0.008116075 0.005679152 0.007154244 0.005359321 0.007037783 0.004835693 0.008360227 0.007296045 0.010384446 0.00739864 0.004557686 0.008989627 0.007646074 0.006459205 0.008351533 U1205.8/198 0.002249106 4.52E-06 0.000526727 0.002119639 0.001899317 0.000441641 0.001880756 0.001625981 0.001105659 0.001970838 0.00245615 0.00195177 0.001964173 0.002110257 0.002318405 0.002189571 0.001655348 0.001142474 U1240.7/286 0.000693782 0.000827664 0.000403729 0.000238179 0.000681053 0.001410141 0.000771547 0.000519096 0.000899732 0.000459255 0.000786132 0.000385563 0.000972685 0.00075002 0.000767474 0.001072194 0.000277431 0.000704295 U1252.8/157 4.52E-06 0.000318064 0.000422218 0.000420072 0.000264408 0.000424708 0.000454233 0.000197541 0.000314966 4.52E-06 4.52E-06 4.52E-06 0.000328545 0.000211077 4.52E-06 0.000175882 4.52E-06 4.52E-06 U1290/198 0.014776361 0.013915605 0.014879933 0.017743232 0.010347323 0.013081368 0.011829889 0.014217311 0.012659079 0.023419657 0.021632114 0.028667943 0.0145552 0.016518363 0.027438053 0.018217446 0.012593956 0.018932213 U1317.1/199 0.001757862 9.2703E-05 0.000902042 4.52E-06 0.001834446 4.52E-06 0.001669099 0.002130367 4.52E-06 0.00229942 0.002640214 0.001145813 0.00145266 4.52E-06 4.52E-06 0.001028869 0.001283926 4.52E-06 U1347/183 0.019373025 0.015183417 0.013848116 0.015151213 0.012469124 0.015646219 0.009820333 0.012429822 0.011286236 0.025068598 0.020883497 0.028727285 0.016987973 0.014956255 0.027868183 0.019468373 0.013629525 0.02327672 U1415.0/255 0.000332116 4.52E-06 4.52E-06 0.000176481 4.52E-06 0.000348346 4.52E-06 4.52E-06 0.000140086 0.000439883 0.000804696 0.000387275 4.52E-06 4.52E-06 0.000246842 4.52E-06 4.52E-06 4.52E-06 U1434.1/255 0.04922796 0.042179319 0.044395501 0.04887984 0.029960096 0.044217455 0.033867244 0.029899755 0.031494928 0.079538526 0.072066003 0.087212245 0.049607294 0.052891804 0.08673993 0.055929894 0.03861454 0.05728598 U1488.1/200 0.00104193 0.000721663 4.52E-06 4.52E-06 0.000959878 0.000883167 0.000689691 0.000710126 0.000559512 0.001051679 0.001095015 0.001488711 0.001026231 0.00095306 0.001596322 0.001317197 0.001255685 0.001603567 U1530.2/314 0.037789678 0.046597348 0.049187231 0.023319187 0.033214253 0.041191496 0.028695506 0.022707618 0.043000843 0.054701539 0.084869596 0.048465839 0.061010631 0.045464447 0.041728056 0.061890406 0.034280065 0.035607205 U1574.4/369 0.003124655 4.52E-06 0.002992813 0.004537342 0.000869077 4.52E-06 0.001195727 0.002248284 0.001916019 0.00143983 0.000814547 0.005646116 0.001697015 0.000721825 4.52E-06 4.52E-06 0.001357153 0.001678319 U1578.3/174 0.013838114 0.01151312 0.010737595 0.01179763 0.007824863 0.010930727 0.00791379 0.007236599 0.007606929 0.021913524 0.020152468 0.023974647 0.013896206 0.013716568 0.023707234 0.015964551 0.009732806 0.015439019 U1602.7/244 0.001364128 0.000771839 0.000892095 0.001574649 0.001118971 0.001299477 4.52E-06 0.000773687 0.000796717 0.00161444 0.001509177 0.001250205 0.000970403 0.001129054 0.001116642 0.000865657 0.001024374 0.001128356 U1647.2/403 0.064489121 0.064781314 0.07120399 0.054292079 0.047891029 0.057715253 0.047846131 0.05854869 0.059312052 0.116776333 0.099195316 0.131063206 0.057835161 0.085110881 0.094498283 0.072231667 0.093058134 0.080045049 U1761.4/217 0.006223727 0.005290294 4.52E-06 0.011932922 4.52E-06 0.004027647 0.0029202 0.002822507 0.002607297 0.003792337 0.006106759 0.005192291 4.52E-06 0.008036087 0.004244331 4.52E-06 4.52E-06 0.004796336 U1767.3/243 0.021156484 0.023191967 0.029554861 0.037256524 0.025324217 0.029014199 0.026963105 0.033070969 0.034081988 0.025746702 0.029391939 0.03526794 0.027390728 0.037826216 0.034219629 0.030437999 0.048070314 0.040121804 U1791.1/223 0.003852965 0.00425991 0.000514842 0.001572153 0.001748978 0.001592653 0.003181291 0.001598935 4.52E-06 4.52E-06 0.002868802 0.004990667 0.006382402 0.002472667 0.002345774 0.001444368 4.52E-06 4.52E-06 U1849.2/285 0.000314623 0.001518597 0.001567855 0.003998266 0.001070906 0.001420039 0.000266272 0.01124616 0.001350233 0.00071368 0.000675781 0.000662422 0.001714484 0.000642731 4.52E-06 4.52E-06 0.008693279 4.52E-06 U1874.5/275 0.000876919 0.001153342 0.001373854 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.001538443 0.00106553 0.000840478 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 U1939.4/308(polyol) 0.00055243 0.001021363 0.000693475 4.52E-06 0.000724116 0.000869874 0.000700162 4.52E-06 0.001197351 0.000990535 0.000814607 0.000874284 4.52E-06 0.001925665 4.52E-06 0.001295637 0.000832892 0.000787365 U1944.8/232 0.002370971 0.0041378 0.003731582 0.0029258 0.003130323 0.005125637 0.002398464 4.52E-06 0.004042865 0.004609028 0.008246918 0.00412644 0.004533138 0.007133535 0.004877045 0.003779999 0.006472789 0.002734269 U1966.1/217 0.002368595 0.000619007 0.001554387 0.007881342 0.000496304 0.000697981 0.001694886 0.001699178 0.000464737 0.00166104 0.000617096 0.004909705 4.52E-06 4.52E-06 0.003804314 4.52E-06 0.000817125 0.00343256 U2003.8/293 0.00011652 0.000561967 0.000206925 4.52E-06 4.52E-06 4.52E-06 0.000715937 4.52E-06 4.52E-06 0.000924326 4.52E-06 0.002927738 4.52E-06 0.000782105 0.001230242 4.52E-06 4.52E-06 4.52E-06 U2010.1/361 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.000848061 0.001236688 0.000807689 4.52E-06 0.000208099 0.000273346 4.52E-06 4.52E-06 4.52E-06 U2015/292 4.52E-06 0.002237516 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.002662795 0.00398456 0.00284283 0.001863391 0.002451422 0.002306387 0.001676598 0.002726744 0.002067265 U2058.0/289 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.000860196 0.000798654 0.000622069 4.52E-06 0.000397738 0.000355713 4.52E-06 0.000229465 4.52E-06 U2067.8/259 0.00575808 0.006830265 0.008783664 0.009281457 0.006459269 0.008084705 0.006852566 0.009260871 0.008657648 0.011728826 0.010310369 0.011562108 0.00841758 0.019995799 0.01119813 0.00796482 0.012521799 0.01206915 U2106/245 0.000194298 0.000241173 0.000707625 0.000626227 0.000359937 0.000579051 0.000518559 0.000563643 0.000424093 4.52E-06 0.000753357 0.000682028 0.000479172 0.001075426 0.000485491 0.000736244 0.000821813 0.000388806 U2184.1/299 0.002082331 0.001745389 0.002559629 0.002201731 0.001441589 0.001424954 0.00150416 0.001024086 0.001367794 0.003393072 0.002942114 0.004614522 0.002173089 0.004567806 0.004402699 0.003906825 0.004901172 0.003303984 U2197.2/494 4.52E-06 0.000130992 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.000303465 0.000400243 0.000382586 0.000217914 0.000276338 0.00017449 0.000195346 4.52E-06 0.000147726 U2206.2/299 0.097528462 0.109064751 0.144643785 0.182310823 0.106140502 0.158529826 0.127547832 0.107708453 0.122401946 0.183410694 0.22225077 0.194399313 0.124619554 0.219205502 0.136642102 0.183587618 0.160294699 0.12457798 U2229.8/204 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.000273898 0.000289628 0.000357123 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 U2279.8/290 0.00053401 0.000820761 0.000498203 4.52E-06 0.00026131 0.000432512 0.000197425 0.000225538 0.000201787 0.00105236 0.00114673 0.001439857 0.000591158 0.000578439 0.000506613 0.000510954 0.000484277 0.000371396 U2302.4/292 0.002339724 0.003699316 0.002724789 0.002074197 0.001727966 0.003178127 0.001072112 0.000888954 0.002054672 0.004165832 0.004371325 0.0046905 0.003100912 0.004041746 0.003697983 0.003196523 0.002189328 0.002759047 U2315.2/245 0.000512448 0.000471151 0.00046666 0.000353142 0.00045908 0.000382442 0.00031458 0.000333041 0.000519428 0.000922191 0.000917613 0.00094568 0.000253228 0.001337616 0.000903169 0.000353344 0.000550373 0.00057632 U2373.5/292 0.039737482 0.050186872 0.03910223 0.042067468 0.038209363 0.042212371 0.034403679 0.03231149 0.035185096 0.062070497 0.069996395 0.069708286 0.05246877 0.072844211 0.053984886 0.055330851 0.05672436 0.052650715 U2400.1/179 0.001514563 0.000173627 4.52E-06 0.000260879 4.52E-06 4.52E-06 0.000956634 0.002438051 0.00111033 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.000774941 0.000423148 0.000242584 0.000143378 U2473.7/259 0.001350907 0.001130723 0.002043667 0.000666991 0.000880325 0.001203893 0.001242054 0.001438171 0.001798402 0.00357795 0.003559308 0.0041581 0.001118432 0.002094444 0.002564534 0.001930963 0.00137284 0.00261153 U2493.7/204 0.008442156 0.008172598 0.012572441 0.011369323 0.006998586 0.007600381 0.008919776 0.007886249 0.007705919 0.008717162 0.010547667 0.010622223 0.008068441 0.010491759 0.00902348 0.008548639 0.010547539 0.009466969 U2499.5/363 0.000890502 0.001103465 0.000894492 0.000297134 0.001376983 0.000848248 0.000490319 0.001422941 0.001195097 0.002396666 0.002079208 0.002083481 0.000755791 0.000968756 0.000753702 0.00184929 0.00173696 0.00136457 U2501.4/321 0.004974166 0.005495568 0.004168288 0.005474024 0.004601747 0.004241437 0.004470191 0.004180757 0.004283926 0.013255964 0.01334862 0.013281496 0.007232508 0.009349759 0.00923389 0.009092515 0.007219744 0.008251682 U2507.8/321 0.002724224 4.52E-06 0.005420087 0.002886343 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.00370823 0.007314101 0.004562621 0.004409249 0.004832782 0.003730439 4.52E-06 0.00372216 0.003466374 U2522.9/437 0.005806766 0.005444385 0.00590377 0.015255465 0.004882379 0.008159819 0.006306289 0.004519802 0.006894424 0.001754553 0.008358295 0.010357136 0.005443343 0.004554752 0.011744488 0.007928497 0.006675638 0.009809189 U2541.2/437 0.001752276 0.000749593 0.002112176 0.001899035 0.001267769 0.00185176 0.001028322 0.002795265 0.001230516 0.002346078 0.001923377 0.001481475 0.000407962 0.000689519 0.001988752 0.001779192 0.00165029 0.000674619 U2550.4/219(sug) 7.76381E-05 3.33333E-05 4.52322E-06 4.52E-06 9.20423E-06 2.38875E-05 1.82689E-05 3.31058E-05 5.10369E-05 1.55295E-05 3.65854E-05 6.86755E-05 3.99389E-05 5.71697E-05 0.00010243 6.45976E-05 4.52E-06 4.84258E-05 U2593.5/289 0.029424568 0.032816675 0.042680509 0.077970732 0.034737162 0.051031144 0.041364921 0.027118524 0.039648489 0.046930806 0.049384735 0.047881377 0.030901508 0.031237155 0.061640958 0.055610131 0.046247348 0.053191104 U2659.3/204 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.001393418 4.52E-06 0.001834102 0.002299313 0.001992863 0.001388663 0.002247275 4.52E-06 0.001601464 0.003108991 4.52E-06 U2701/361 0.000238318 0.000976297 0.001767429 0.000407587 0.000258685 0.00165144 0.000396068 0.000584664 0.000930576 0.001815803 0.002153164 0.002675467 0.000988471 0.001895107 0.00260862 0.001617546 0.001986088 0.0022358 U2723/361 0.000486964 0.000477172 0.000944018 0.001494859 0.000944859 0.0013371 0.000701586 0.000981384 0.000623994 0.002143534 0.0017347 0.002183487 0.001022583 0.001961332 0.001835805 0.001659823 0.001755386 0.001946803 U2729.1/553 0.002532302 0.003597967 0.002964585 0.00373332 0.002248455 0.003018019 0.00290885 0.00262904 0.002851634 0.003149272 4.52E-06 4.52E-06 0.002188063 4.52E-06 0.002145281 0.002981183 0.003449391 0.005748977 U2803.7/204(479) 0.100196734 0.076550929 0.081488747 0.177095632 0.058052057 0.070034317 0.103344337 0.120716087 0.078748003 0.082237966 0.051546362 0.126471209 0.039660548 0.052512578 0.069235637 0.071771947 0.08434132 0.121129949 U2805.3/191 0.002520727 0.004706759 0.004783637 0.002281015 0.00320776 0.004890968 0.003852397 0.004287568 0.004868209 0.003194676 0.004500521 0.003620356 0.003627163 0.004069333 0.002022686 0.00665099 0.00468042 0.002878956 U2829.4/479 0.041146057 0.049741625 0.044970896 0.055182929 0.030159033 0.045092914 0.055218285 0.039610147 0.049684692 0.03452721 0.034535032 0.045345404 0.030313978 0.033122492 0.027719122 0.055886378 0.037279212 0.041004934 U2834.5/204 0.029198554 0.029355033 0.029319527 0.033794202 0.0180868 0.025300709 0.026962365 0.025821219 0.029149266 0.02946451 0.020928522 0.041549737 0.016535021 0.01134797 0.019028511 0.025247217 0.019258107 0.030881792 U2841.2/361 4.52E-06 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.005525011 4.52E-06 4.52E-06 4.52E-06 4.52E-06 0.012131012 0.013061178 0.005876144 0.011489546 0.009778427 0.003116922 0.010196649 0.008841319 U2872.3/361 0.008324717 0.008700037 0.004128974 0.003128091 0.00211472 0.004202204 0.003179168 0.0036294 0.003216833 0.012162524 0.011992532 0.011481426 0.00289273 0.004424266 0.004805834 0.007893815 0.009332861 0.004671889 U2910.9/433 0.071811236 0.10312585 0.105922372 0.106429015 0.085503526 0.113720352 0.140094723 0.111478859 0.139454649 0.066568229 0.072591281 0.064926739 0.078975218 0.097069303 0.056536908 0.135175397 0.105030577 0.088963423 U2922.1/251 4.52E-06 0.00013081 0.000621247 4.52E-06 0.000403629 0.000679607 0.000182187 0.000283576 0.001306541 0.0006905 0.000180334 0.000321368 0.000785384 0.000846431 0.000605584 0.000694711 0.000546359 0.00011796 U2932.3/204(479) 0.081344269 0.077410293 0.085494989 0.123546115 0.057256075 0.06986191 0.100328852 0.099281718 0.088204376 0.074675919 0.053786737 0.096278044 0.046231357 0.058765655 0.055801688 0.077918769 0.075465431 0.089545151 U3005.1/204 0.002202854 0.004603895 0.002429241 0.00113562 0.001979492 0.002235037 0.002502701 0.00168563 0.002193325 0.003565374 0.005561509 0.003351608 0.002326687 0.002883182 0.001279948 0.002934534 0.002840264 0.001840453 U3032.5/204 0.003126445 4.52E-06 0.006939141 0.005507704 0.002926371 4.52E-06 0.003910874 0.003767002 4.52E-06 0.008294095 0.005949688 0.006625833 0.003766133 4.52E-06 0.005694247 0.005285776 0.005660421 0.004593529 U3054.3/204 0.003933962 0.003389626 0.006176622 0.010382148 0.01340136 0.007710315 0.004189876 0.003608507 0.006269759 0.013755071 0.011076426 0.013945268 0.008255127 0.027844708 0.021199709 0.007427408 0.007612182 0.009724814 U3110.1/433 0.001082424 0.001802893 0.001261509 0.003163723 0.000820364 0.001829337 0.002058937 0.00122389 0.001871151 0.004438513 0.006900023 0.004169221 0.002036932 0.003263163 0.002704787 0.003971638 0.003348405 0.003337429 U3272.7/361(trisaccharide) 0.187809543 0.209437129 0.26781191 0.243579771 0.201336528 0.267971351 0.210078023 0.198360282 0.194574513 0.237397777 0.263342648 0.264833549 0.186625239 0.193629469 0.210224224 0.244770777 0.193891753 0.16883113 U3442.3/361 0.001722084 0.002316598 0.00281879 0.003693597 0.002658772 0.005172827 0.004594913 0.00403324 0.004270657 0.005511841 0.003671386 0.003521446 0.002196934 0.007693324 0.007573464 0.005493977 0.004017913 0.004869552 U3471.6/361 4.52E-06 0.000170928 0.000167677 0.000503255 0.000169943 0.001129338 7.40831E-05 0.000158237 0.00025545 0.000973236 0.000615899 0.000921352 0.000383719 0.003295808 0.000947173 0.001110299 0.000807283 0.000706201 U3477.2/361 7.52241E-05 0.000398282 0.000391936 0.000790829 0.000346394 0.000834407 0.000927145 0.000140832 0.001652616 0.001574572 0.001421406 0.002185464 0.0002651 0.000900311 0.000561641 0.001565974 0.000877072 0.000614012 U3701/368 0.000346387 0.000537839 4.52E-06 4.52E-06 4.52E-06 0.000668818 4.52E-06 4.52E-06 8.13518E-05 0.000738939 0.001107922 0.00059133 0.000880378 0.002172607 0.002050754 0.000651393 0.000381878 0.000426069 Uridine 0.004202669 0.006097103 0.006756687 0.009254484 0.009654193 0.008614378 0.009468806 0.007560641 0.012450432 0.011434944 0.007960042 0.009014794 0.012688533 0.013743174 0.008510205 0.015438436 0.010593026 0.012292498 Valine 1.186782185 1.078834586 1.11429152 0.809118434 0.6905705 0.898800235 0.720773805 0.781121343 0.740631227 1.910952319 1.092249683 1.188072141 0.740336085 0.878054369 0.98502497 0.757934416 0.768464558 0.804584192 Xylitol 0.073936489 0.085177572 0.091528108 0.141416035 0.170530685 0.205168752 0.123011161 0.125178797 0.123643616 0.098661846 0.088924187 0.057625681 0.126729543 0.15635417 0.312763147 0.133036483 0.096636786 0.166094384 Xylose 0.045091756 0.048315083 0.037640856 0.043785394 0.040158236 0.040398243 0.0373715 0.025022421 0.029790768 0.045209578 0.060941598 0.045729435 0.038508497 0.05444445 0.037800882 0.049711543 0.027516346 0.046956092 metabolite_name unit metabolite_fullname RI characteristic_m/z PubChem_CID Software Mode 2,4-Dihydroxybutanoic acid arbitrary/mg DW 2-4-dihydroxybutanoate!1416.5/219_OA 1416.5 219 192742 AMDIS Splitless 2-Aminobutyric acid arbitrary/mg DW alphaaminobutyrate!1173.1/130_AA 1173.1 130 6657 AMDIS Splitless 3-Aminoisobutanoic acid nmoles/mg DW b-aminoisobutyrate$sum!sum_AA sum 64956 TargetLynx Splitless 3-indoleacetonitrile arbitrary/mg DW beta-indole-3-acetonitrile!1875.1/228_OTHER 1875.1 228 351795 TargetLynx Splitless Adenine nmoles/mg DW Adenine-1!1867.7/264_OTHER 1867.7 264 190 TargetLynx Splitless Agmatine nmoles/mg DW Agmatine(-NH3)!1743.7/174_OTHER 1743.7 174 199 TargetLynx Splitless Alanine nmoles/mg DW Alanine$2tms!1079.5/116_AA 1079.5 116 5950 TargetLynx Split30 Allantoin arbitrary/mg DW Allantoin$sum!1963.3/331_OTHER 1963.3 331 439714 AMDIS Splitless alpha-Tocopherol nmoles/mg DW alpha-Tocopherol!3146.6/502.4_APO 3146.6 502.4 14985 TargetLynx Splitless Aminoadipic acid nmoles/mg DW a-Aminoadipate!1719.2/260_AA 1719.2 260 469 TargetLynx Splitless Arabinose nmoles/mg DW Arabinose!1662.9/307_SUG 1662.9 307 66308 TargetLynx Splitless Arabitol nmoles/mg DW Arabitol!1726.8/319_OTHER 1726.8 319 94154 TargetLynx Splitless Arginine nmoles/mg DW Arg$sum!sum_AA sum 6322 TargetLynx Splitless Asparagine nmoles/mg DW Asn$sum!sum_AA sum 6267 TargetLynx Splitless Aspartic acid nmoles/mg DW Aspartate$3tms!1515.6/232_AA 1515.6 232 5960 TargetLynx Splitless beta-Alanine nmoles/mg DW beta-Alanine$sum!sum_AA sum 239 TargetLynx Splitless Campesterol nmoles/mg DW Campesterol!3262.1/382_APO 3262.1 382 173183 TargetLynx Splitless Catechin arbitrary/mg DW Catechin!2871.3/368_FLAVO 2871.3 368 9064 AMDIS Splitless Citric acid nmoles/mg DW Citrate!1819.8/273_OA 1819.8 273 311 TargetLynx Splitless Cysteine nmoles/mg DW Cystein$1!1556.7/220_AA 1556.7 220 5862 TargetLynx Splitless D-Malic acid nmoles/mg DW Malate!1483.7/133_OA 1483.7 133 92824 TargetLynx Splitless Erythritol nmoles/mg DW Erythritol!1500/205_OTHER 1500 205 222285 TargetLynx Splitless Erythronic acid arbitrary/mg DW Erythronate!1538.6/292_OA 1538.6 292 2781043 TargetLynx Splitless Ethanolamine nmoles/mg DW Ethanolamine$3tms!1269.8/174_OTHER 1269.8 174 700 TargetLynx Splitless Fructose nmoles/mg DW Fructose$meox1!1870.2/307_SUG 1870.2 307 5984 TargetLynx Splitless Fumaric acid nmoles/mg DW Fumarate!1358.8/143_OA 1358.8 143 444972 TargetLynx Splitless Galactinol nmoles/mg DW Galactinol$1!2992.0/433_SUG 2992 433 11727586 TargetLynx Splitless Galactonic acid nmoles/mg DW Galactonate!1996.4/292_OA 1996.4 292 128869 TargetLynx Splitless Galactose nmoles/mg DW Galactose$meox1!1880.7/319_SUG 1880.7 319 6036 TargetLynx Splitless Galactosylglycerol arbitrary/mg DW Digalactosylglycerol!3112.8/204_SUG 3112.8 204 656504 TargetLynx Splitless gamma-Aminobutyric acid nmoles/mg DW GABA$sum!sum_AA sum 119 TargetLynx Splitless gamma-Tocopherol nmoles/mg DW gamma-Tocopherol!3005.8/488_APO 3005.8 488 92729 TargetLynx Splitless Gluconic acid nmoles/mg DW Gluconate!2001.0/333_OA 2001 333 10690 TargetLynx Splitless Glucose nmoles/mg DW Glucose$meox1!1888.1/160_SUG 1888.1 160 5793 TargetLynx Splitless Glucose 6-phosphate nmoles/mg DW Glucose-6-P$meox1!2315.5/299_PHOSPHO 2315.5 299 5958 TargetLynx Splitless Glutamic acid nmoles/mg DW Glutamate$3tms!1622.2/246_AA 1622.2 246 33032 TargetLynx Splitless Glutamine nmoles/mg DW Gln$sum!sum_AA sum 5961 TargetLynx Splitless Glyceric acid nmoles/mg DW Glycerate!1337.5/292_OA 1337.5 292 439194 TargetLynx Splitless Glycine nmoles/mg DW Glycine$sum!sum_AA sum 750 TargetLynx Splitless Glycolic acid nmoles/mg DW Glycolate!1084.9/147_OA 1084.9 147 757 AMDIS Splitless Histidine nmoles/mg DW Histidine$sum!sum_AA sum 6274 TargetLynx Splitless Homoserine arbitrary/mg DW Homoserine!1451.4/218_AA 1451.4 218 12647 TargetLynx Splitless Inositol-Phosphate arbitrary/mg DW myo-Inositol-1-P!2427.7/299_PHOSPHO 2427.7 299 440194 AMDIS Splitless Isoleucine nmoles/mg DW Isoleucine$2tms!1300.3/158_AA 1300.3 158 6306 TargetLynx Splitless Isothiocyanoethylphosphate arbitrary/mg DW Isothiocyanoethylphosphate!1243.9/211_PHOSPHO 1243.9 211 #N/A AMDIS Splitless L-Dehydroascorbic acid arbitrary/mg DW Dehydroascorbate$sum!sum_OA sum 440667 TargetLynx Splitless Leucine nmoles/mg DW Leucine$2tms!1278.9/158_AA 1278.9 158 6106 TargetLynx Splitless Linoleic acid arbitrary/mg DW Linoleic acid!2208.9/337_FA 2208.9 337 5280450 TargetLynx Splitless Lysine nmoles/mg DW Lys$sum!sum_AA sum 5962 TargetLynx Splitless Malonic acid nmoles/mg DW Malonate!1201.8/233_OA 1201.8 233 867 TargetLynx Splitless Maltose nmoles/mg DW Maltose$meox1!2731.2/160_SUG 2731.2 160 439186 TargetLynx Splitless Mannitol nmoles/mg DW Mannitol!1930.6/307_OTHER 1930.6 307 6251 TargetLynx Splitless Mannose nmoles/mg DW Mannose$meox1!1878.1/319_SUG 1878.1 319 18950 TargetLynx Splitless Methanolphosphate arbitrary/mg DW Monomethylphosphate!1176.5/241_PHOSPHO 1176.5 241 13130 AMDIS Splitless Methionine nmoles/mg DW Methionine$2tms!1515.7/176_AA 1515.7 176 6137 TargetLynx Split30 MG 16:0 arbitrary/mg DW Monopalmitine!2593.3/371_APO 2593.3 371 14900 TargetLynx Splitless MG 18:0 arbitrary/mg DW Monostearin!2774/399_APO 2774 399 24699 TargetLynx Splitless MG 18:2 arbitrary/mg DW Monolinolein!2751.1/395_APO 2751.1 395 5283469 AMDIS Splitless Myo-inositol nmoles/mg DW myo-Inositol!2086.7/318_OTHER 2086.7 318 892 TargetLynx Splitless Nicotinic acid arbitrary/mg DW Nicotinate!1302.4/180_OA 1302.4 180 938 TargetLynx Splitless Octadecatrienoic acid arbitrary/mg DW Linolenic acid!2214.4/335_FA 2214.4 335 5280934 TargetLynx Splitless Oxoglutaric acid nmoles/mg DW 2-Oxoglutarate!1573.6/198_OA 1573.6 198 51 TargetLynx Splitless Pentonic acid arbitrary/mg DW Lyxonate!1759.1/292_OA 1759.1 292 10264 AMDIS Splitless Pentonic acid-4 arbitrary/mg DW Pentonate-4!1782.9/292_OA 1782.9 292 10264 AMDIS Splitless Phenylalanine nmoles/mg DW Phenylalanine$sum!sum_AA sum 6140 TargetLynx Splitless Phosphoric acid nmoles/mg DW Phosphate!1274.7/299_PHOSPHO 1274.7 299 1004 TargetLynx Splitless Pipecolic acid nmoles/mg DW Pipecolate!1371.2/156_OA 1371.2 156 439227 TargetLynx Splitless Porphyrin-ring arbitrary/mg DW Porphine!1339/184_OTHER 1339 184 5481287 AMDIS Splitless Proline nmoles/mg DW Proline$2tms!1303.1/142_AA 1303.1 142 145742 TargetLynx Splitless Putrescine nmoles/mg DW Putrescine$sum!sum_OTHER sum 1045 TargetLynx Splitless Quinic acid arbitrary/mg DW Quinate!1857.9/345_OA 1857.9 345 6508 AMDIS Splitless Raffinose nmoles/mg DW Raffinose!3356.6/217_SUG 3356.6 217 439242 TargetLynx Split30 Ribonic acid arbitrary/mg DW Ribonate$2!1759.4/333_OA 1759.4 333 5460677 TargetLynx Splitless Ribose nmoles/mg DW Ribose!1679.1/307_SUG 1679.1 307 5779 TargetLynx Splitless Scyllo-inositol nmoles/mg DW Inositol-scyllo!2029/318_OTHER 2029 318 892 TargetLynx Splitless Serine nmoles/mg DW Serine$3tms!1365.3/218_AA 1365.3 218 5951 TargetLynx Splitless Sitosterol nmoles/mg DW beta-Sitosterol!3344.6/396_APO 3344.6 396 222284 TargetLynx Splitless sn-Glycero-2-phosphate arbitrary/mg DW Glycerol-2-P!1727.9/299_PHOSPHO 1727.9 299 2526 AMDIS Splitless sn-Glycero-3-phosphate arbitrary/mg DW Glycerol-3-P!1762.7/299_PHOSPHO 1762.7 299 439162 TargetLynx Splitless Sorbitol nmoles/mg DW Sorbitol!1938.2/307_OTHER 1938.2 307 5780 TargetLynx Splitless Stachyose nmoles/mg DW Stachyose!4405/361_SUG 4405 361 439531 TargetLynx Splitless Stigmasterol nmoles/mg DW Stigmasterol!3302/484_APO 3302 484 5280794 TargetLynx Splitless Succinic acid nmoles/mg DW Succinate!1320.9/247_OA 1320.9 247 1110 TargetLynx Splitless Sucrose nmoles/mg DW Sucrose!2641.2/451_SUG 2641.2 451 5988 TargetLynx Split30 Sucrose 6-phosphate nmoles/mg DW Sucrose-6-P!3012.2/315_PHOSPHO 3012.2 315 644101 TargetLynx Splitless Threitol arbitrary/mg DW Threitol!1493.0/205_OTHER 1493 205 169019 TargetLynx Splitless Threonic acid arbitrary/mg DW Threonate!1560.0/292_OA 1560 292 5460407 TargetLynx Splitless Threonine nmoles/mg DW Threonine$3tms!1389.9/218_AA 1389.9 218 6288 TargetLynx Splitless trans-Aconitic acid nmoles/mg DW Aconitate!1748.1/375_OA 1748.1 375 444212 TargetLynx Splitless Trehalose nmoles/mg DW Trehalose!2748.2/191_SUG 2748.2 191 7427 AMDIS Splitless Tryptophan nmoles/mg DW Tryptophan$sum!sum_AA sum 6305 AMDIS Splitless Tyramine arbitrary/mg DW Tyramine!1909.5/174_OTHER 1909.5 174 5610 AMDIS Splitless Tyrosine nmoles/mg DW Tyrosine$sum!sum_AA sum 6057 TargetLynx Splitless U0970.7/184 arbitrary/mg DW U0970.7/184!0970.7/1848_U 970.7 1848 AMDIS Splitless U1070.1/131 arbitrary/mg DW U1070.1/131!1070.1/131_U 1070.1 131 AMDIS Splitless U1093.6/147 arbitrary/mg DW U1093.6/147!1093.6/147_U 1093.6 147 AMDIS Splitless U1121.3/332 arbitrary/mg DW U1121.3/332!1121.3/332_U 1121.3 332 AMDIS Splitless U1124.3/140 arbitrary/mg DW U1124.3/140!1124.3/140_U 1124.3 140 AMDIS Splitless U1127.5/140 arbitrary/mg DW U1127.5/140!1127.5/140_U 1127.5 140 AMDIS Splitless U1137/184 arbitrary/mg DW U1137/184!1137/184_U 1137 184 AMDIS Splitless U1169.9/198(mstfaTHERMO) arbitrary/mg DW U1169.9/198(mstfaTHERMO)!1169.9/198_U 1169.9 198 AMDIS Splitless U1205.8/198 arbitrary/mg DW U1205.8/198!1205.8/198_U 1205.8 198 AMDIS Splitless U1240.7/286 arbitrary/mg DW U1240.7/286!1240.7/286_U 1240.7 286 AMDIS Splitless U1252.8/157 arbitrary/mg DW U1252.8/157!1252.8/157_U 1252.8 157 AMDIS Splitless U1290/198 arbitrary/mg DW U1290/198!1290/198_U 1290 198 AMDIS Splitless U1317.1/199 arbitrary/mg DW U1317.1/199!1317.1/199_U 1317.1 199 AMDIS Splitless U1347/183 arbitrary/mg DW U1347/183!1347/183_U 1347 183 AMDIS Splitless U1415.0/255 arbitrary/mg DW U1415.0/255!1415.0/255_U 1415 255 AMDIS Splitless U1434.1/255 arbitrary/mg DW U1434.1/255!1434.1/255_U 1434.1 255 AMDIS Splitless U1488.1/200 arbitrary/mg DW U1488.1/200!1488.1/200_U 1488.1 200 AMDIS Splitless U1530.2/314 arbitrary/mg DW U1530.2/314!1530.2/314_U 1530.2 314 AMDIS Splitless U1574.4/369 arbitrary/mg DW U1574.4/369!1574.1/369_U 1574.1 369 AMDIS Splitless U1578.3/174 arbitrary/mg DW U1578.3/174!1578.3/174_U 1578.3 174 AMDIS Splitless U1602.7/244 arbitrary/mg DW U1602.7/244!1602.7/244_U 1602.7 244 AMDIS Splitless U1647.2/403 arbitrary/mg DW U1647.2/403!1647.2/403_U 1647.2 403 AMDIS Splitless U1761.4/217 arbitrary/mg DW U1761.4/217!1761.4/217_U 1761.4 217 AMDIS Splitless U1767.3/243 arbitrary/mg DW U1767.3/243!1767.3/243_U 1767.3 243 AMDIS Splitless U1791.1/223 arbitrary/mg DW U1791.1/223!1791.1/223_U 1791.1 223 AMDIS Splitless U1849.2/285 arbitrary/mg DW U1849.2/285!1849.2/285_U 1849.2 285 AMDIS Splitless U1874.5/275 arbitrary/mg DW U1874.5/275!1874.5/275_U 1874.5 275 AMDIS Splitless U1939.4/308(polyol) arbitrary/mg DW U1939.4/308(polyol)!1939.4/308_U 1939.4 308 AMDIS Splitless U1944.8/232 arbitrary/mg DW U1944.8/232!1944.8/232_U 1944.8 232 AMDIS Splitless U1966.1/217 arbitrary/mg DW U1966.1/217!1966.1/217_U 1966.1 217 AMDIS Splitless U2003.8/293 arbitrary/mg DW U2003.8/293!2003.8/293_U 2003.8 293 AMDIS Splitless U2010.1/361 arbitrary/mg DW U2010.1/361!2010.1/361_U 2010.1 361 AMDIS Splitless U2015/292 arbitrary/mg DW U2015/292!2015/292_OA 2015 292 AMDIS Splitless U2058.0/289 arbitrary/mg DW U2058.0/289!2058.0/289_U 2058 289 AMDIS Splitless U2067.8/259 arbitrary/mg DW U2067.8/259!2067.8/259_U 2067.8 259 AMDIS Splitless U2106/245 arbitrary/mg DW U2106/245!2106/245_U 2106 245 AMDIS Splitless U2184.1/299 arbitrary/mg DW U2184.1/299!2184.1/299_U 2184.1 299 AMDIS Splitless U2197.2/494 arbitrary/mg DW U2197.2/494!2197.2/494_U 2197.2 494 AMDIS Splitless U2206.2/299 arbitrary/mg DW U2206.2/299!2206.2/299_PHOSPHO 2206.2 299 AMDIS Splitless U2229.8/204 arbitrary/mg DW U2229.8/204!2229.8/204_U 2229.8 204 AMDIS Splitless U2279.8/290 arbitrary/mg DW U2279.8/290!2279.8/290_U 2279.8 290 AMDIS Splitless U2302.4/292 arbitrary/mg DW U2302.4/292!2302.4/292_U 2302.4 292 AMDIS Splitless U2315.2/245 arbitrary/mg DW U2315.2/245!2315.2/245_U 2315.2 245 AMDIS Splitless U2373.5/292 arbitrary/mg DW U2373.5/292!2373.5/292_U 2373.5 292 AMDIS Splitless U2400.1/179 arbitrary/mg DW U2400.1/179!2400.1/179_U 2400.1 179 TargetLynx Split30 U2473.7/259 arbitrary/mg DW U2473.7/259!2473.7/259_U 2473.7 259 AMDIS Splitless U2493.7/204 arbitrary/mg DW U2493.7/204!2493.7/204_U 2493.7 204 AMDIS Splitless U2499.5/363 arbitrary/mg DW U2499.5/363!2499.5/363_U 2499.5 363 AMDIS Splitless U2501.4/321 arbitrary/mg DW U2501.4/321!2501.4/321_U 2501.4 321 AMDIS Splitless U2507.8/321 arbitrary/mg DW U2507.8/321!2507.8/321_U 2507.8 321 AMDIS Split30 U2522.9/437 arbitrary/mg DW U2522.9/437!2522.9/437_U 2522.9 437 AMDIS Splitless U2541.2/437 arbitrary/mg DW U2541.2/437!2541.2/437_U 2541.2 437 AMDIS Splitless U2550.4/219(sug) arbitrary/mg DW U2550.4/219(sug)!2550.4/219_U 2550.4 219 TargetLynx Splitless U2593.5/289 arbitrary/mg DW U2593.5/289!2593.5/289_U 2593.5 289 AMDIS Splitless U2659.3/204 arbitrary/mg DW U2659.3/204!2659.3/204_U 2659.3 204 AMDIS Splitless U2701/361 arbitrary/mg DW U2701/361!2701/361_U 2701 361 AMDIS Splitless U2723/361 arbitrary/mg DW U2723/361!2723/361_U 2723 361 AMDIS Splitless U2729.1/553 arbitrary/mg DW U2729.1/553!2729.1/553_U 2729.1 553 AMDIS Splitless U2803.7/204(479) arbitrary/mg DW U2803.7/204(479)!2803.7/204(479)_U 2803.7 204(479) AMDIS Splitless U2805.3/191 arbitrary/mg DW U2805.3/191!2805.3/191_U 2805.3 191 AMDIS Splitless U2829.4/479 arbitrary/mg DW U2829.4/479!2829.4/479_U 2829.4 479 AMDIS Splitless U2834.5/204 arbitrary/mg DW U2834.5/204!2834.5/204_U 2834.5 204 AMDIS Splitless U2841.2/361 arbitrary/mg DW U2841.2/361!2841.2/361_U 2841.2 361 AMDIS Splitless U2872.3/361 arbitrary/mg DW U2872.3/361!2872.3/361_U 2872.3 361 AMDIS Splitless U2910.9/433 arbitrary/mg DW U2910.9/433!2910.9/433_U 2910.9 433 AMDIS Splitless U2922.1/251 arbitrary/mg DW U2922.1/251!2922.1/251_U 2922.1 251 AMDIS Splitless U2932.3/204(479) arbitrary/mg DW U2932.3/204(479)!2932.3/204(479)_U 2932.3 204(479) AMDIS Splitless U3005.1/204 arbitrary/mg DW U3005.1/204!3005.1/204_U 3005.1 204 AMDIS Splitless U3032.5/204 arbitrary/mg DW U3032.5/204!3032.5/204_U 3032.5 204 AMDIS Splitless U3054.3/204 arbitrary/mg DW U3054.3/204!3054.3/204_U 3054.3 204 AMDIS Splitless U3110.1/433 arbitrary/mg DW U3110.1/433!3110.1/433_U 3110.1 433 AMDIS Splitless U3272.7/361(trisaccharide) arbitrary/mg DW U3272.7/361(trisaccharide)!3272.7/361_SUG 3272.7 361 AMDIS Splitless U3442.3/361 arbitrary/mg DW U3442.3/361!3442.3/361_U 3442.3 361 AMDIS Splitless U3471.6/361 arbitrary/mg DW U3471.6/361!3471.6/361_U 3471.6 361 AMDIS Splitless U3477.2/361 arbitrary/mg DW U3477.2/361!3477.2/361_U 3477.2 361 AMDIS Splitless U3701/368 arbitrary/mg DW U3701/368!3701/368_U 3701 368 AMDIS Splitless Uridine arbitrary/mg DW Uridine$1!2454/224_OTHER 2454 224 6029 AMDIS Splitless Valine nmoles/mg DW Valine$2tms!1213.6/218_AA 1213.6 218 6287 TargetLynx Splitless Xylitol nmoles/mg DW Xylitol!1713.2/319_OTHER 1713.2 319 6912 TargetLynx Splitless Xylose nmoles/mg DW Xylose$meox2!1656.7/307_SUG 1656.7 307 135191 TargetLynx Splitless