metabolite_name 171212_01 171212_02 171212_03 171212_04 171212_05 171212_06 171212_07 171212_08 171212_09 171212_10 171212_11 171212_12 171212_13 171212_14 171212_15 171212_16 171212_17 171212_18 171212_19 171212_20 171212_21 171212_22 171212_23 171212_24 171212_25 171212_26 171212_27 171212_Blank01 171212_Blank02 171212_QC01 171212_QC02 171212_QC03 171212_QC04 171212_QC05 171212_QC06 171212_QC07 171212_QC08 171212_QC09 171212_QC10 171212_QC11 171213_28 171213_29 171213_30 171213_31 171213_32 171213_33 171213_34 171213_35 171213_36 171213_37 171213_38 171213_39 171213_40 171213_41 171213_42 171213_43 171213_44 171213_45 171213_46 171213_47 171213_48 171213_49 171213_50 171213_51 171213_52 171213_53 171213_54 171213_Blank01 171213_Blank02 171213_QC01 171213_QC02 171213_QC03 171213_QC04 171213_QC05 171213_QC06 171213_QC07 171213_QC08 171213_QC09 171213_QC10 171213_QC11 1-Pyrroline-3-hydroxy-5-carboxylic-acid_2TMS 12679077 3745908 24829259 11798275 4999582 40605986 10878389 10844906 32957823 4329357 31245325 8340623 7785604 23790037 8911712 3603369 22412493 20092084 14077521 5843724 2799856 6287252 16504554 7260607 2332750 8045530 7261283 3257.517 2251.484 30506946 27848996 24924944 23227874 21335013 19336931 19647351 19188130 18008611 18708591 17565568 9424924 26201872 2523340 5509897 6609098 3990628 8180764 16829498 14472625 4687475 3511005 23734118 2234720 2615306 2138379 4180137 5805550 3310968 5074000 8564715 2274595 2247226 2786274 23167197 21346203 2043035 20272825 4124.991 4763.464 10299580 15362816 14321019 9314409 14514732 13454979 9325544 13824222 13824873 9355100 14145076 3-Methyl-2-oxopentanoic-acid_1_1MeOX_1TMS 1326371 4206089 1238110 952911.7 4623880 5110336 4474038 918137 876052.5 399367 4270542 172989 459716.1 424849.3 600707.5 71966.88 733181 519585.7 724699.9 197261.5 611505.9 584550.4 1030128 3990105 232179.1 606727.6 144591 4840.296 450.0239 1679133 1275703 1215080 1111164 992911.2 841236.5 834465.2 796031.6 733211.3 741402.8 650895.7 316696.5 3794603 401818.4 527654.7 609158.4 461314.4 796436 512685 501590.4 1232221 3135178 278493.1 178691 200557 180784 332102 319835 839793 139432.4 143662.6 1242158 40536.5 1367101 198269.5 354597 277381 250870.8 844.1069 918.4296 547110.5 752601.4 727312.8 425796.9 624121.8 672087.8 374054.8 528453.3 605563.2 371491.2 698386 3-Methyl-2-oxopentanoic-acid_2_1MeOX_1TMS 223946 1148950 124677 133538 1326112 1368502 54920.44 150921.8 109150.2 78329.58 518766 52131.61 60446 51072.49 82892 794033.7 80398.2 48825.65 116836 66790 89793 95230.28 41627.84 57735.44 64289 97856.16 46014.86 5172.908 451.8826 218151.3 183343 153727.2 136617.1 118030 108412.6 105338.4 103315.6 101271.4 110822.9 91470 64921.62 261851.1 70489.05 51045.19 93093.8 244500.8 113017.5 49942.33 55363.97 156902 176161.2 61185.58 61912.76 63645.22 57345.64 59337.74 63658.38 131587 42968.57 44249.82 593588.7 194645.7 1214172 42314.51 67576.97 59143.23 60468.78 706.8765 1418.746 79419.96 90884.56 84735.1 63863.61 86401.26 82670.98 80843.15 97975.02 82585 82172.37 87868.32 6-deoxy-Mannopyranose_4TMS 1913920 1122891 2209328 174380 1459269 2359581 2021670 1306890 2230174 1451771 2281708 1477493 121109 1682160 1484636 1630149 2429997 2420758 1838183 1420455 2006283 1596128 1949503 1776011 1012701 1653145 1308917 3754.912 1169179 1834764 2680727 3060073 3221259 2269899 2400249 2582455 2376883 2347038 2477389 2987450 1241558 1394468 1066599 959750 1534476 1529630 1722601 1575977 1732882 1982009 1580430 1363040 1007958 862574.5 597327.5 821021.7 612065 1319086 971778.5 969912.7 817050.5 583174.3 582524.9 1381516 1891959 842448.1 1122364 2526935 545101.8 675706 1528764 1854650 1354490 1985615 2185145 976089.2 1736832 1977662 1255232 1902323 Acetic acid, aminooxy- (3TMS) 83587618 68491354 121024664 80334045 84859891 123226657 79966680 78078304 74856045 118137731 79443751 121259646 79516857 83101577 80837530 117329419 78887551 83071807 117417062 76699940 80374269 77959528 80513844 73730281 79398583 83203902 82354433 5949.614 3207.922 74919699 83409616 84213524 77670931 79924437 80869870 79956937 79470392 82950898 119172876 81490808 118633993 83160762 80438365 80406367 84859731 78441193 87034921 83117838 83490978 82861210 80556668 79152184 80095733 82770289 86407184 80887593 77472684 82066822 82620897 80325410 119152436 118076142 79792008 79350560 86089869 83303169 76117221 15249.1 3800.134 115826472 82248086 78836922 80569894 75163389 82906007 120651793 81548116 79781543 81609569 86251744 Adenosine, 5-methylthio- (3TMS) 97069.15 185117 530815 62724.75 314543 482540 248594 199814 153473 48501 695766 38330.68 67232 242940 108655 137231 309599 311208 49344 111984 322171 90481.9 232447 239065 22968.21 36012.27 37987.6 4270.934 497.3682 608023 530372 493321 468915 364790 334311 369227 295386 316875 294037 321840 68324 470515 696273 140791 56921 241732 48091.04 105294 180160 582940 211689 111992 15519.19 15288.57 17267.49 54626 38721.68 497567 28382.17 37876.58 82403 91809 116039 89968 81961 16792.99 101270 420.2592 1101.876 125781 270481 256681 125035 265502 228566.6 112883 195928 228580 97507 213427 Alanine (3TMS) 31538.23 42099.77 216783 34827.76 39316.75 117465 372804 38390.55 295423 26948.04 116269.1 61794.28 52565.48 234450.8 73148.02 106847.9 342287 292988 40551.07 103249 100689.9 21969.07 243255.4 273905 27103.04 42281.6 79137.12 5506.465 515.1083 138482 104596.3 111412.1 99139.05 104286.9 145151.6 170348.6 175415 180454 198255.9 182366 40852.27 39512.06 27622.4 108972 29106.98 71973.77 23144.49 157804 173720 45230.54 99374.61 159123.7 28973.47 23229.98 18013.76 29360.83 30678.61 40274 57856.3 59987.74 45737 44017 60866 71863.58 284631 19292.43 113517 1149.29 1006.58 40320.78 45545.34 43616.98 46389.28 79357.43 81703.87 79624 123864.5 128546 109078 131532 Alanine, beta- (3TMS) 459163 459232 431610 433286 436710.2 495579 381723.5 363573 372961 354115 404234 341503 347226.6 349507 336376.2 358575 346132 333839 329528 336823 335936 291758 327590.1 317599 291088 289775 305926 2863.419 425.6441 698320 576988.1 512704 485998.5 395154 346471 355914 338437 313061 314389 304639 296693 327870 282361 280187 280576 281286 267316 281120 283889 281457.6 272020 271563 273855 245229 247663 268169 263917 261826.8 237516 254053 247092 258573 251764 247176 256051 247852 252420 556.8344 393.3436 311157 304352 296279 298886 274795.8 268252 256977 258407 245974 253192 249855 Alanyl-alanine (1TMS) 39358030 49479476 41490066 35970399 45314747 17304886 34816101 41401831 29545915 44507183 39726530 43101744 38196683 26170306 23377488 43198799 35173113 40592272 31160461 37710795 28249588 45381029 28226781 47746515 41528376 38635035 42349229 14078.2 3792.789 33400845 39837068 43269178 40442287 27535254 36526374 14418317 29457068 44996543 30582236 31647753 41067856 41442984 31210152 35454887 36681390 28049112 35319325 30870654 37427320 33685929 32536655 22718966 35789292 34527717 37710860 32756821 43495608 27676266 34325804 28912572 27145671 36249713 37948735 35821022 35479803 32411871 35538121 1979.253 4142.375 36545478 45864819 34603680 31784842 32587910 36830593 32906471 32066120 29836156 27724777 28635101 Aminomalonic acid (2TMS) 69759 22747.6 219494 18479.06 3233.214 164615.4 23338.95 41318.75 102854 8459.559 153401.7 1230.272 8466.534 73516.94 19932.42 11054.18 133276.4 83247 44499.19 26701.07 6688.805 20643.34 42893.84 19476.55 3150.069 21634.33 4043.358 1686.8 583.9204 316665.1 275611.8 221375.6 204187.5 163285 144985.2 141422.9 133038.3 125992.6 140000.5 150926 41478.45 105428.8 9403.511 17696.77 5593.905 14323.79 10785.02 40818 44359 69641.23 20226.51 63310.47 6449.632 4063.875 7167.835 7271.905 29606.56 28141.68 4530.636 25905.98 11711.05 6619.082 15226.14 43414.65 33647.14 8402.329 81419.02 2141.517 505.1044 47787 115223.2 97572 40531.1 100698.7 78787.3 47680.8 88110.41 77833.1 45460.69 80074 Arabinoheptulosonic acid enol, 3-deoxy- (5TMS) BP 46809714 2746676 51314452 42918038 12539395 421939.2 26786845 45944624 43439551 37593052 1117478 44544638 41251170 43193399 49590485 43235858 41924586 45379131 44301916 42300245 42315807 47456272 46683618 45827498 40035207 44813641 40611212 4360.67 348672.6 48629794 45480977 47057772 45992301 43520623 46982357 37543847 48120247 44087767 47065640 46149396 40861274 788616.6 32729268 42057213 38117054 43482571 39810265 35319635 38387586 36300546 42700155 43905355 40135692 40103834 36018696 40334875 39522358 32793385 40730621 40444060 2564418 35359292 43636064 43827260 38402077 41496411 44178687 1853569 281902.5 39710187 48126355 43365379 39325738 42979115 43372816 41164508 42321155 46172270 40933367 46323655 Benzoic acid, 4-hydroxy- (2TMS) 2299396 266387.6 1882222 1211430 364054 463356.6 467246.7 1106108 914289 538268.2 375292.4 343585.7 371482.2 635446 793003 179578.5 976913 627347 860367.7 457896.8 387631.1 768605.5 423673.7 585135.3 306821.4 920324 286641.3 3376.067 210999.9 2252089 1850905 1694305 1588118 1258529 1151361 1140322 1038018 976276.2 962029 961605 537183.5 359553.8 254996.2 417235.5 786897.7 274501.1 929982.8 618807 642579 947124 271854.9 577051 236274.2 290201 252969.9 338109.4 435807 632305.1 171229.4 279175 157427.9 159359.7 151923.9 344444 491135.2 406667 487160 51251.04 34587.84 540691.6 1057548 945340.6 488777 885629.3 818390.2 459434 793893.1 835489.7 451630 803575.9 beta-Galactopyranosyl-1,3-arabinose, D- (1MEOX) (7TMS) 6882658 1118574 18204682 2127760 1147386 1974446 1980648 1295980 1864754 1128599 1909521 1201831 1073111 1503598 2029307 1779564 2792898 2039025 1996236 1189885 1392470 1269804 1591300 1544284 772340 1392202 900529 779.6223 789828.2 1325159 2078632 2807794 3175291 2120790 2025044 2488656 2053127 1889685 1940668 2440792 635984 968706.6 963520.9 807516 1287887 1658382 1709571 2070917 2160948 920159.8 1532096 1288369 769030 487167 312394.6 441499.2 361130 545895.1 445269 460775 506868 531158 586173 1006909 1342511 615116 749487.8 2032293 318143 296221 942040.7 1246579 836256.5 1641026 1563221 584509.7 1324890 1677386 864783 1574752 Butanoic acid, 3-hydroxy- (2TMS) 10127479 1710475 3819552 5716746 2267600 1785856 2169088 7961043 2036963 2745530 2429362 1083824 2307242 1436647 4147426 2380721 2025559 1392317 3825563 1234384 4756643 5432868 1198458 2936334 1720170 4120077 898014.4 584.5423 1642.111 11560223 9019805 7762170 7549959 6308178 5560696 5646978 4926845 4927656 4634401 4586528 1388648 1832299 4649162 1906699 3725459 4596639 4408914 1287054 1148519 9915427 4551382 1372611 1319177 1083323 1139969 2369426 2065254 7747848 665130 912213.5 1016295 2278770 2189778 916527.7 1066521 1720688 1119530 1590.918 3084.147 2901216 4969871 4723398 2489515 4441107 4116029 2217352 3836052 4044583 2230547 3905610 Butanoic acid, 4-amino- (3TMS) 1135326 1551022 1098464 799535.3 1884734 7159443 3496154 590855.2 1316293 151768.8 4320940 362306.8 191241.8 2502222 10897312 1726385 1274506 1832813 700842.2 217401.4 618405 408210.3 1503256 1888666 110373.8 517400 256502.8 1734.446 716.886 3418385 2809796 3018745 2490811 2377115 1841248 1761422 1975145 1562440 1744304 1590784 369635.8 4033953 1536399 2169437 354166.6 1954693 1055170 1366588 1167161 1133084 1789774 2257926 100852.7 79042.58 110331.5 315991 759677 817428.7 306488.5 498622 839887 1319652 1438041 1242442 775152 153061.8 971729 5539.71 615.434 1212291 1637434 1667618 1086187 1512512 1430209 910274 1315713 1381313 983313 1170686 Butanoic acid, 4-hydroxy- (2TMS) 962575 287249 742647.4 753985 255634 269087 365810 704949 543831.4 427240 257644 290300.4 577065.7 529862 889537 281709 623184 524124.2 668335 317456.5 472736 527898.4 550565 373744 304083 615152 265022 790.3944 157.0042 1343309 1030739 903325.6 894731 744540.6 673513.7 683880.2 634944 622574 645240 612853 271997 192237 281136 284197 507401.1 223738 583950 401854 431424 487894 197301 395673 245521 258236 236871 378457 476502 437593 238917 236932 169556 182693 217095 336001.5 419494 281387 296418 1401.508 220.8452 417918 549592.5 527610 355467.4 508577 481715 337172 466671 504023 358459.7 464842.7 Butylamine_2TMS 134127 131469 122268 136242 123847 105280.4 118531 116411 102206.3 118095 90807 113643.4 114678.7 110200 110685 106706.1 92330 96599 96888.35 104890 92893.13 91110 97082.34 92954 99295 87090 95922 1299.707 1695.781 175715 142365 139196 133739 122032 103854 97064.47 95536 91330 89944 87120 87858 69257 81611.87 93707.79 85076 82713 85086 76176 82039.04 63773 82886.53 87694.6 87375 80112.91 84564.35 81520.56 80164 65290 85001.2 78155.68 78482.3 80283 77577.92 81664.38 72698 82969.84 78915.85 994.6591 777.7305 91859 79430.43 76570 85887 86793 71126 74303 73941 70116 76821 80124 Butyro-1,4-lactam (1TMS) 8574480 14484345 9002807 11039733 11723897 9208740 11531418 11378884 8459212 11178854 7890459 9549939 8683822 7572890 7944999 9286360 6939258 6638127 6721597 7335150 8634465 6580522 6200195 8565221 6960927 7001262 7098845 13871.53 7594.368 14909658 11839052 11441775 10494953 8887410 7972654 6381068 6451248 5838635 3359333 5501613 5883783 4608685 6744872 4770358 5773449 6542854 4921061 5477106 4035124 4402808 3832125 4140182 5157878 4639595 4619399 4472916 4168815 4308965 4818651 4421338 4250067 4050080 4697685 3634079 3873262 4204296 3311742 917.8721 1069.857 10300679 7239795 6157654 7185392 5023651 4269961 4499863 3899284 3361155 3441504 3541481 Carbodiimide (2TMS) 7476609 8857212 9341027 7072899 8626081 10569258 7687135 6162111 6811954 5867126 9287447 4868011 5059803 6816156 5411669 5742562 7699097 6328242 5426724 4743008 5780228 4616601 5400918 5498949 3672170 4483576 3964489 5128.546 5430.175 16697712 12568230 11089524 10327867 8990911 7632204 7464740 6774609 6282155 4461973 6195512 5164408 5451796 4396135 3622714 4537744 4347883 3181387 4440861 3749689 5411417 3000894 2702140 2449802 2386104 2480438 2582000 2545117 3785361 2420065 2470402 3118119 2681876 2666040 2802705 3065099 2247160 2838315 711.9401 2479.123 6092058 6250378 6151893 4824379 4044623 3598435 3196245 3470286 3498445 2989653 3455302 Citric acid (4TMS) 9863359 297745.3 20376929 6067898 262674.1 4367730 13259855 5158710 3019434 2072722 2309836 1078559 3164198 4120168 13038364 2366253 4255874 4744092 7279725 1251761 1691670 7425314 2615862 9121644 1676409 4189733 1438996 447.324 19632.32 16402256 14237956 12896364 12197996 10235803 9291228 9451684 8792100 8195998 8197387 7932477 2176288 1415303 5211969 11792843 4481573 2587598 3624056 1838561 3925280 5747544 2482496 2973317 1234150 1257486 1083090 4516597 4483395 2491457 1670467 2054248 181538 814102 2074714 5767533 2087449 1760075 4116923 5780.261 13036.18 4053764 7701996 7554570 3773014 7020343 6515131 3329397 6337729 6732900 3463578 6359497 Citric acid, 2-methyl- (4TMS) BP 289435.3 75906.06 498109.2 291064 101165.6 221301.1 503246.4 221061.5 239152 112028 183543.4 74489.63 119996 184093.7 161724 366310.6 314520.3 223535 168157.5 89508.99 973697.2 153003 173601.4 410970.9 61466.96 155653 54335.61 1276.522 2267.851 1117501 948442.2 790015 766032 623081.4 593834 584062 524092 514180 487206.7 469561 139511 199665.3 1422692 298184.5 184693.7 1275913 203322.4 176939.3 250207.7 1657189 1279980 171896 42950 56262.83 64085.92 92985.71 98292.65 1225736 49040.82 55558.16 48376.69 254577.5 251366 70768.9 149221.6 74368.71 149703.7 66338.41 7303.085 242003.9 475429.9 488762 219830 446687 409074 200320 382108 396010 196335 379806 Cysteinyl-glycine (3TMS) 3091128 288935.6 8761293 3581126 228246.5 2504210 925530 1446884 6152954 664100.9 1730140 931376.8 2305214 2665654 6574043 248132.1 5875864 2452777 3357415 622245 811344 925464.8 1507267 567355.1 295288 1396351 702551.6 2460.731 21281.05 2983418 3493116 3042292 3005893 2356202 2228350 2300170 1996572 1824750 1747074 1758348 1023669 1485080 264561.3 595301.7 2201501 316948.1 2564237 2542757 4621420 73707.85 266455.2 2703372 329826 439483 387000.3 657973.5 802500.6 654194 647353 829066 98626.89 150184.8 159261.9 1466580 3027116 250434.1 1734561 198606.3 23627.81 1015897 1604604 1586852 1066044 1584334 1499303 914596.2 1408168 1523925 999997 1453056 Dodecanoic acid (1TMS) 358082 589955.1 361182 542352.9 815068.6 1909590 155325 74158 226331.9 153267.4 1241948 140503.8 278947.5 81116.81 462505.6 1195692 349088.6 181930.6 538682.1 141878.6 180906 251314.9 70800.17 612632.5 80666.46 490459.5 104171 1968.903 186002.6 1024567 1007523 918450.4 325617 806100.2 653229.4 641264.1 229932 644432.3 639423.2 645623.4 47218 966903.9 552718.5 629449.7 376157.1 722806.7 520822.1 206804.5 335959.7 1684206 506325.8 119759.9 110880.4 78604.94 72678.58 132688 163776 664909.9 35939.72 61862.17 385860.8 1027940 859443.7 64999.45 211548.1 46792 54778.85 578075.1 105784.1 127258 512877.4 550504.8 289635.5 525091.9 480180 270925.9 479637.1 571222.8 106820 504265 Eicosane, n- 24222923 27357052 23680316 25382207 25441244 23870058 22840927 24009980 21838396 23692367 23747956 22413090 23325081 22445944 21817863 23881035 21047805 21653625 21207977 22466214 20377502 19584897 21197167 20578545 21966137 19433997 20358356 27525.67 6977.161 31698232 29770521 26534109 26295271 22356122 21909011 21084860 19799969 18925911 19182834 18761063 21452700 21582186 21046766 20588413 19731116 20798092 19217594 19097302 19261113 18017862 19056588 18866877 19780780 19477311 21564193 20778363 19543213 17945024 19917882 19245535 19742850 20177253 20497753 18228392 17464892 19460540 19112152 5050.483 4251.025 23653907 21128372 19725159 20040939 19681043 17950243 20253358 17909129 18499944 19726173 17595750 Eicosanoic acid (1TMS) 87790 77114.67 76404.57 79924 0 156242.1 68055.47 78449 62348 64686 120603.8 74128 62115 62320 67913 96189.1 80586.45 74878 65139 59549 66844 120890 61870 76323 64521 64075.06 56164 13718.12 3458.367 97536.77 69453.1 99793 93328 77034 79662 66694.83 61890 49066 57677.39 65990 54888 89190.13 87515.17 58177.34 43713.74 80519.02 44211.42 36335.84 51512.96 55704 86794.85 52496.2 49530.14 49544.56 40224.08 43347.58 50429.46 64339 47430 53929.67 41635.07 55379.07 39596.16 46103 34280 52848 53258 49577.9 1951.935 40042 48231 58899 46256 55501.94 56294.89 51462 47181.69 55345 45524.25 55806.39 Fructose-1,6-diphosphate (1MEOX) (7TMS) MP 609134.7 9822.296 113765.1 184212.8 20238.37 787412.5 986800 54173.51 885491.5 14001.37 213127.4 207918 77525.02 1630595 132076.3 23500.53 383808.4 1436441 103759.9 93134.39 25751.02 39782.59 1331126 573444 89492.79 140824.1 115361 2647.697 4832.368 2947708 2195220 1574013 1529151 877545.6 699201.7 740453 647236 605469 635271 676646 177336.1 339785.3 26709.33 456136.8 140262.8 45314.58 61236.43 365148.4 222688 55814.76 36790.04 2528857 37043.3 41487.02 31573.77 31798.98 14416.5 21554.98 151927.2 136431.7 9915.163 12117.49 13704.91 1465319 640375.9 23155.65 1383261 10354.26 774.3726 363366 719640 626754 264425.1 640867 512258 204644 467845 505924 207419 457230 Fructose, D- (5TMS) 3235593 78148.23 3140288 1658558 48999.1 727417 1418979 809126 161351 128721.4 623724.2 59493.85 443809.8 568827.1 1431456 155571.7 764359 586628.7 356151 167170.8 85078.6 495500 1940838 1510607 83023.58 470093 56604.68 165.6689 17160.05 2738477 1358634 1694634 1906020 937599.7 1226933 1435605 722655.1 1264856 707394 957414.9 52738.79 315893.1 439367.3 849613.3 1562180 271931.7 563805 917355.5 375463 145984.5 223813.4 368148.5 34374.08 30568.43 33194.38 194648.7 495304 66928.1 61001.66 85044.16 49952.08 51942.37 111517.6 495393 178305.9 25852.01 292683 97281.04 22711.52 89128.26 1516190 1151697 124487.7 1267861 950893 116401.6 1359423 1031115 100407.4 1169995 Fumaric acid (2TMS) 3853056 713698.7 4948871 3217699 720407 956973 1696909 2055426 2778377 1251040 772608.6 681764 683947 1046423 894399.6 196235 2764697 987704.6 2017015 786205.2 252720 1225972 550117 2451112 566137 2187292 415433 1118.365 973.1006 4790339 3936167 3374016 3195094 2614762 2274357 2351343 2219021 2036167 2066596 1913041 920360 480588 130248 1793446 1936637 151591 2166900 1594997 1284010 600039 148472 912788 458247 545000 433058 509905 1978989 387702 258301 455784.4 478484 124058.2 135389.2 571634 1170353 854308.6 599233 1266.069 809.7272 1075232 1965608 1879737 959565 1733912 1619265 843229 1548210 1571185 837099 1522247 Galactose (1MEOX) (5TMS) MP 48445865 6517452 51911092 53124647 10532324 12480203 43482647 47178441 56089229 47351733 14353112 39563217 5462140 49069553 52706575 34111283 6996662 46830709 4035702 38776099 46957479 42788434 43619360 37877640 38549132 35678654 37506173 159.1994 359515.9 46884444 48479833 47175909 47090617 29620147 49797286 53743592 51963384 38153304 32596489 50580399 44657425 9281009 41461500 37791948 44490092 38085538 25081557 49343731 3996000 45851044 36118062 37859794 37846389 39417379 39553485 43346331 47791675 45675557 40198139 40441278 5641080 29679810 32728008 41070367 45715578 40734722 38784723 7314.565 220665.6 45691798 46938358 47091704 45195024 47666018 48420299 44106903 48090794 35567415 42968968 47860636 Galactose_1_5TMS 7089835 899840.5 2630406 5844897 2985759 985798 724878.7 4415317 1503401 1897787 819014.6 566645.9 1831411 1001190 2788092 803165.7 1878905 1119967 3347623 712671.4 979169 2479294 745953.8 606683.6 878613.1 3331227 520754.4 723.543 224980 4743186 4387396 3916696 3775434 3081195 2631673 2653864 2334354 2185700 2144142 2073389 1169005 689831 833685.5 550228.2 3634898 885943.4 4090397 1175119 1853833 1810596 820038.1 772632.5 792878.5 1232661 874956.3 1182754 1950155 1349997 481162.3 534941.4 425795 465933.3 447314.5 607622.3 1040065 1335693 677387 178671.8 148519.8 1654885 2507692 2279736 1401244 2080364 1966995 1154253 1795239 1861661 1187610 1780167 Galactose, 2-amino-2-deoxy-, D- (1MEOX) (5TMS) 126602 137458.6 228958 233178.6 198118.5 431784 339589 651346.6 1537043 101563.7 314666.9 181861.7 674498.1 417502.6 156990 80809.05 388944 316296 133644 21367.04 24855.92 143743.5 268615.3 124603.5 6768.512 157469 102773.1 562.1836 1285.467 783100 637040 576594 566968 438976 350307 373747 562100.9 440580.1 331329 291674 71754.17 240670.2 88267.07 104201.1 97461.51 86079.57 146583.3 742061.9 160522 68493.6 94152.32 508898.5 42074.89 61467.04 46717.68 79039.23 131742.8 80250 287073.8 79079 109264.9 47784.45 32869.2 457984.4 534634.4 20630.38 298170.7 67812.33 2507.685 221677 284231 264001 191485 475910 431997.6 258736.8 234347 318488.2 227009 245188 Gluconic acid-1,5-lactone (4TMS) 54417245 7082458 58342941 27876363 11279390 13445853 44142674 44910699 29114507 41126804 15249149 38820137 52770329 27545573 27338594 29027899 61175700 50508360 60215154 19731919 18069301 22530697 26876753 30164508 37603136 27025405 38585914 1552.063 348676.7 25840436 28584130 27707820 53037035 19927010 27449342 21976644 51757538 49861573 51259269 25773877 41023923 9708016 39838925 33291089 27983479 18064633 51969674 25824047 31936105 47298563 36002362 40082960 38598222 38849342 39524501 41967157 45510339 45715786 38934179 38257167 5936943 28634449 29976216 41325555 25075941 37919256 38339339 6398.752 213625 43362055 29028363 49030244 24743865 48121823 28913752 44351211 23148762 27468222 43080874 48188151 Gluconic acid-6-phosphate (7TMS) 19139.46 765006 1392750 65505.05 1067911 44159.52 7533.945 49997.17 22988.03 288585.1 10054.88 198233.3 226310 26758.34 2464881 705974.7 69248.33 44193.46 20558.64 139115.2 25822.19 13254.86 239728 8368.539 403611 22011.87 189663.3 3423.936 1689.503 1286774 1152268 1102867 1107053 798080 749531.9 857424.5 706971.2 761639.9 730190 772155.1 344925 201309 12953.73 6077.397 39851.68 6920.907 46112.53 24999.13 548401.2 76588.79 4239.419 25647.72 379489 185923 96955 101196.6 39854.81 10946.29 166639 311404 217141 246039 606093.4 16235.65 12679.69 332222.4 12664.91 6952.493 2844.153 192399.5 719436.7 745485.6 181010.9 683223.6 670757.8 166919 590546 680139 177396 604082.6 Glucopyranose [-H20] (4TMS) 94548 87301.6 89202 86670 80181.61 79554 72872.53 67363.68 61669 71687.52 65550 70101.13 66018.09 63767 63630 65164 65734.55 61496 60062 66506.43 53166.97 58335.4 61460 58452 63882 57476 62491.38 578.3413 3257.318 154990.2 113432 95592 95006.63 78285 67967.24 63080.65 57964 49422 59655.22 53981.2 50423 58383.11 60126.91 43639.82 57139.39 59139.07 53832 50634 49160 64062.81 54676.88 53006.68 51083 54019.9 53318 49062 52953.02 48999 48561 44514.48 45753 53460.04 47683.54 42458.66 48096 45743 53469.41 1368.893 2382.732 75158 60045.53 52658.61 62411 51965 48104 51869.63 44220.93 38342.55 46907 42691.45 Glucopyranose, D- (5TMS) 53948980 2627420 51070882 46666284 4020246 4909689 42183242 44177263 34035415 28205987 5930908 27686768 40522331 40392849 31452848 24394220 48741714 39395381 35136280 28721965 31245992 28914700 48553341 41637305 27527963 49248462 29381669 650.7701 546030 40488576 42021111 47826401 44467551 44190119 40861151 48639778 33030931 56132007 31481198 41029227 28950560 3277209 36231570 41134584 54238671 30995152 54687061 45585432 36714934 38705589 28920370 35696704 25792167 25474561 23055714 35450827 30801776 32838969 25054848 29397038 2299795 15077627 20638682 40680218 40183476 24988439 34677612 5116558 580786 31450554 47306625 38728581 31357879 43389726 32052150 29845142 47743714 41601313 30221907 42567377 Glucosamine, N-acetyl- (1MEOX) (4TMS) 146525.7 242108.5 204944.5 99992.77 1370685 185791.1 1127747 54100.63 647063.4 79091.95 1285807 78953.15 490764.1 217589 70132.57 1752841 774166.5 201383 524626.2 124208.2 3766028 86519.81 199291 2511561 84837.13 69703 88314.63 3573.756 142827.2 274600 260560.4 203428.1 194273 162602.6 135736.7 143158.8 141439.1 113795 149410.9 537452.7 121437.4 1557475 277508 1593875 37069 176538 168494 132460.4 138404 8593710 175190 155322.8 131264.1 88205.5 67507.44 62162.65 48557 5808770 105946.9 97786.28 538037.8 1179112 1241861 192155 619587.5 121796.7 145346.8 513179 151579 63470.12 98562.15 99881 60116.76 96776 95523.57 60860.22 371848.7 371045.8 59854.81 384376.8 Glucose-6-phosphate (1MEOX) (6TMS) BP 18614861 262562 28071877 11056320 228018 7670685 2459279 29884580 9687172 1015887 4315511 9603515 13185144 12269130 31751930 193479.6 23596648 13572491 14306174 2287805 265387 12813014 12794707 1790942 216846 11219429 6579400 5544.586 1413.755 33748589 31924310 29503522 27706813 23164814 21228424 23541344 21103754 21150348 21167443 21342971 3517595 2555349 144548 1175350 6323232 101323.6 8440991 6121859 17693778 465720.5 96210.45 29212494 405275 469016 101975.5 3327971 4112542 405798 9853678 1720439 248274 307754 315321.2 23034690 6500101 1440364 17643629 7348.074 516.7807 8372211 19569818 18832053 7802551 19600634 17278137 7246076 15497589 16999687 7261837 16869240 Glucose-6-phosphate (6TMS) 2573565 221615 1565375 401179 194881.3 145665.5 434449 1253635 126687.6 663941 158018 532648 1013242 589033.4 7635587 704461 673684.9 2099296 184877.8 40196.47 204978.7 262463.5 1379468 252874.4 1292477 684543.7 342552 202.4199 4723.21 900255.7 5201426 3487647 937830.8 2014488 2046801 663266.1 755846.5 378271.1 2845509 622274.7 1032415 70672.79 23652.06 165785.8 1319306 103951.1 236350.5 142961.1 3031516 677716.4 83626.08 1508221 1046993 667433.3 509106.1 667668.9 527594 579696 608612.7 478468 157653.9 164408.2 502690.3 1192884 173579.1 257789.1 323439.1 13797.09 634.6718 742208 2423926 2314823 1094430 508196.4 2072808 726753.3 310379.8 340648 196551.3 1465825 Glutamic acid (2TMS) 1209644 439272.2 2688330 1251293 306806 2241972 277748 570195.4 1402825 255166.3 1860900 163789 401355.6 819820 633719 318093.4 1331650 858116 999371 254042 293852 453122.8 632348 319401.6 510177.4 768842 254654 5426.597 301.2993 3624755 2476822 3275501 2375094 2381556 1841094 2007009 1871469 1554506 1671978 1821849 427276 1084340 299040.9 158864 686839 275784.7 719805 875925.2 663832 383589 222080 869380 189963.7 197420.9 253051.3 102613 156998 390601 222227.7 366228 237286.3 211442.3 232582.5 900981 842789 171796.2 705331 2038.15 413.056 623486 1659903 1455584 576171 1435463 1311224 595739 1090914 1320391 547439 1155560 Glutamic acid (3TMS) 18142680 5411916 35461454 12837882 6642119 38018201 4681372 6162452 32323503 2776285 36220382 8861565 8510958 25421176 10494371 1916087 24894115 21452926 12111976 4901509 4795596 4944817 17762975 3368937 1173379 7225553 8987131 715.2024 6470.344 30619822 30004171 25555754 25217827 22170289 20394683 20566231 19055525 18086055 18281345 17037351 8958863 32370020 1740416 3529942 9588132 1780248 9598323 23644249 21416986 7563408 1702429 27430091 1394042 1584553 1333788 2319269 7253905 4165530 4164274 13956531 1668264 599381 2902042 31368668 26111338 1110106 26349280 2964.296 6002.658 13704962 18151643 17611945 12525867 16683283 15734195 11061719 15434414 15622346 11261611 15089712 Glutamine, DL- (3TMS) 511053 490621 498905 450268 512985.6 653792 441572 431591 437947 387839 427193.3 348958 414261 460512 416255 380506 389197 430526 348702 330469 356251 343515 409158 325279 343077 303974 319956 15313.18 5979.888 871252 772286 676527 664830.4 535581 445255 456614 411481 387988 341309.3 349002 316619.5 372140.3 333309 302412 318039 334154 280580.1 303526 296458.2 701623 294695.2 303841 257643 262560 258880 289306 245801.4 277286 244695.2 225920 238511 293041 291892 253098.4 296276.4 256452 262082 21673.93 16829.14 408384 402299 386334.2 349205 359163 334091 300240.1 295153 293696.4 295003.8 297203.8 Glutaric acid, 2-hydroxy- (3TMS) 37081923 443620.5 24625444 30110612 505055 498160 8535781 22728814 14960034 11744473 739100 4069618 7735705 5941067 10598061 770058 15555717 6181662 29406459 7090587 13848277 17383264 2937451 10083216 7783526 29155751 4055392 2693.548 3488.705 32240379 29689849 27454007 26358033 22929934 21576874 21757025 20200009 19536909 19352671 18468161 7919662 492398 1512989 8260833 26655406 1641144 27972472 12569518 10933500 25477662 1610979 3949522 6506331 6027813 5323197 7568356 9299979 23641295 2063685 3104112 281164.7 906651 755601.3 5790386 8397899 12869264 7039587 6255.086 1805.029 10871751 19672354 18362316 9499855 16644795 15828411 8655597 14834678 15535279 8717593 15381566 Glutaric acid, 2-oxo- (1MEOX) (2TMS) MP 30406193 50816.25 26439908 26228393 55551.97 69038.35 99144.73 20470827 26771830 12165071 42887.43 6220000 6565102 983710.2 10878949 162902.5 18348545 1547530 32345153 5841539 646125.1 22912390 158466.4 352829.6 12923996 29713066 7110668 1916.705 16340.11 28004551 27686794 25076062 24611351 26103371 21268545 21008138 20839594 18885940 19464774 18626905 8505277 49231.54 230902.9 43818.79 25282495 306070.4 25359348 21725658 11672372 231763.8 265390.3 4092982 13138579 7642433 4881681 9358008 11862742 1333574 2308002 2406383 53016.7 138027.8 143178.5 4692971 10522952 21671905 8481716 2722.499 20136.71 13313987 18553805 18334579 11714029 16686720 16251144 10578998 15427778 16517003 10583971 15240462 Glyceric acid (3TMS) 773127 187696 3880883 1150229 212965.6 1183431 2891094 295671 4226402 318485.8 758843 194507 170379.3 1185010 337391 191800.1 3236499 1303302 660965.2 371351 876167 175943 1115663 1395921 136602.6 712546.8 304562 759.6833 3263.638 3699208 2983229 2474180 2435447 1966563 1675798 1632469 1512640 1361947 1443898 1334869 236716 698819 540100.2 1047206 867325 447003 598059 2360817 2560086 759214 428300.3 885175 110175.7 127145.2 155293.9 185674 211660 804582 254017 121423.7 106482 104436.3 121330.4 540274.4 2348374 87997 464038.7 1347.017 3226.645 800006 1379966 1278306 703353 1171424 1125699 615609.8 1009579 1040745 611037 1022010 Glyceric acid-1,3-diphosphate (5TMS) 1857371 234533 2488300 2090517 258709.6 3926449 1935782 799741.6 2135599 314390.7 2691192 226058.7 343273.7 1717124 583434.6 280294 2259703 2197658 1506113 428200.4 757815 773971.6 2278889 894410 228806.7 999414 201871.9 2676.784 6410.042 9096578 8080466 6414351 6222576 4628518 4005958 4293337 4405037 3736487 4173534 3648383 707423 2340448 1165456 613462.2 1234448 568061 1201184 1120319 1228509 1384573 600376.9 804510.2 247852.4 241105 159489 559217 264354.6 627280 338039.2 202423.8 138896.6 181029.6 221975 881072 1009705 284599.5 1353516 49795.88 1753.482 1590424 3537377 3458384 1406136 3182884 2921442 1300554 2633054 3026369 1346237 2749435 Glyceric acid-2-phosphate (4TMS) 155892.5 213077.7 7080568 231119.2 131221.1 3104182 4388244 29600.65 3719818 29831.89 1632132 83778.96 26952.13 1291910 279280 128242.1 4560805 1605170 140352.8 32955.86 321856.1 22604.29 949758 1943357 8130.093 66558.16 112877.3 243.1962 2127.24 1968562 2106324 1769337 1827573 1511406 1296438 1314163 1183419 1115886 1171695 1139655 108629.8 863436.9 272470.1 1601005 129195.2 225389 145620.5 2319411 3495911 538928.3 217529.4 586527.6 19701.04 28933.21 14486.29 35504.55 90770.78 285370.4 62396.81 75302.36 102640.9 36054.9 78215.17 758165.5 3056111 14386.06 436995.8 2357.254 2723.007 643262 1197702 1100860 493560 1005662 931927 471604.2 928945 1042410 542780.6 981815 Glyceric acid-3-phosphate (4TMS) 5533865 5846757 34888692 8309723 3957019 30203723 29082017 1579271 30751273 1366534 30245405 2713803 1456077 24822079 8559591 2898619 31356994 28603214 5899998 1354393 6492309 1688605 22068526 29194116 469917.6 3243994 2895428 652.2815 4045.914 32471839 30791594 30318737 29721080 27234320 25546180 26777934 26600882 25138958 26127492 24921390 4097124 22289736 5917555 27332703 4879345 5432474 5252702 30914632 29625784 9990007 4966857 16911713 645252 446553 320355 876531 3361938 5696417 1651247 2200427 2592964 915928 1829246 18863431 30872620 400965 11781657 9304.458 6372.164 13588232 24248711 23693520 12760138 22222324 21368608 11338540 21185712 22685410 12298109 21333931 Glycerol-3-phosphate (4TMS) 31583064 29923522 28917193 32655449 34600035 29538175 35561671 8836817 27864200 9639973 28181452 15838560 21987916 27598673 3305625 17555869 38240549 27154206 32140686 21132809 30532463 7121770 29533605 26966517 2984773 28612370 10541778 1701.888 21372.3 28419720 27747000 28011421 28224176 28682604 28693940 27423741 26260553 27856043 27186706 26833058 28190383 27111642 30738443 27408591 33153263 31905029 31867113 24227034 25776867 29455166 30719397 31312778 4521242 5440683 3181800 4531300 17661820 27022819 14377203 15676632 23195982 12391211 10408444 31388752 26064193 2071295 30443679 49130.76 12204.89 32762566 27408371 27950679 31127690 26793167 27223285 30829735 28031142 26743638 31854863 26950475 Glycolic acid (2TMS) 76848.37 99491.42 322086 64601.68 129694 681852.5 245744 43903.16 173533 35124.92 359139 57364.75 34673.06 133199.2 38757.04 66193 165570 152660 33381.2 72363 113307.9 30383.73 123999 206457 30413.77 39046.86 49425.46 2783.566 895.3918 424459 311369 258659 250850.5 218325.3 200856 173619 156354 163558 158089 157844 45117.25 279965 120279 141707 40937.62 120200.3 33085.63 105561 112567.4 177868 119476 103790 27407.85 27078.09 16417.53 23037.06 24217.43 166374 34178.36 30596.41 58577 65839.59 44873 92434 75398 23085.53 86161 4953.567 3114.796 97257 155348 144648 71246 129708 127563 66971 119027 131698 64452 118362 Heneicosane, n- 904386.2 300531 547715 241547 375647 342491.7 244384 512102.4 437819.8 349099 331520.6 264987 474573 343867 437343.5 344302 368938.6 342889.1 495506.7 282458 269965 331237 298924.2 252230 413913 427064.5 306673 5950.959 355.4273 429398 60429 610715 514149 178716 377611 444510.4 372699.5 387300.5 336907.9 385688.7 234023 226257 277488 235705 280963 243414 366230 307186 130864 252789.5 253889 339578 284717 368883.6 266896 259634 241546 308386 223523 225189 236545 231620 193466 297892.8 283408 286749 228970 4163.926 564.4781 303697 351739.9 332751.5 236540 345574.6 309303.9 228878 230581 313375.8 253493 175998 Hexadecanoic acid (1TMS) 35369137 28749154 32984119 32486019 29702769 28495030 27028212 28860106 30974881 26627626 27863238 28379169 29902577 25700512 27469833 26163644 31362408 26202398 29162142 26083694 26945170 34314482 22394022 25310152 29739900 26567632 24072481 26333.17 303011 35351523 37080451 35491139 34406207 31199752 30986021 30468307 28812039 28531240 27880138 29131675 23811829 21341866 23211995 23796089 24832782 21247325 21470074 24035841 23547315 25634044 21825771 22427521 24060220 23072126 21277757 24114366 18824002 24924519 21963908 20559633 22164550 20655714 18401427 21285443 26048589 21686293 20548793 2179345 369631 25412816 27850055 26880505 22552700 26729149 25123299 21552398 24952415 25941846 21494201 25960857 Hexadecenoic-acid_2_1TMS 834625 674300 889260.6 118046.2 600425 863706 844791 102325.8 391744 57071.06 480600.1 178380 74081 257357 122520.2 265684 295630 233652.5 156507 174308 342573.9 102472.9 205419.1 532158 122395 106798.7 197491 8128.793 174947.6 920567 699089.3 661361.9 609896 488023 452328 450233 372210 405955 385263.1 403265.9 149032.5 533243 257249.4 682471 152121.9 295553.6 116450.6 301972 156126.2 732984.5 314120 192515 90565 63518 34358.07 80517 59313.87 344032.1 177832 109461 722766 286050.1 255278 342326 237673.8 87186 233125 987258.8 141951.4 177619.2 423982 460448 192598.6 432530 390645 202790.3 396657.3 444747 204958.4 437006 Hexanoic acid (1TMS) 118446 114607 120020 111374 81248.8 163821.3 121087 73932 87929.56 65802 105407.1 87251.05 79482 73177.81 76198.11 74070.14 80217.52 103472 49119.6 68026.05 71586.45 40406 92938.39 104398.2 67232 81122 52639.56 1834.994 8762.596 151723 170339.7 180764 98065.45 110419 121283.5 82587.56 95468.84 66625 99798.53 105996.4 57513.01 107248.1 84391.15 42259.72 77883 78531.73 48916 70903.04 47942.47 81215.77 61847.67 53109.01 62732 54841 49282 49183 55258 86313.93 36143.84 45389.48 62905.18 70203.3 41639.54 53238.32 70183.59 46042 67764.49 11280.64 9095.856 71712.91 74716.62 71363.11 57438.69 75893.29 68758.06 54569.1 72085.13 64193.12 57914.43 72396.8 Hexanoic acid, 2-ethyl- (1TMS) 70270 57575.71 16112.89 56206.01 36590.73 41259.13 47068 24978.8 38626.31 34413.63 29814.66 34491.81 37341.99 31340.67 32611.24 30901 26638.69 38198.91 17855.66 27610 72539.49 50777.25 31903.57 30830.97 33261 37635.36 21035.78 2578.483 5066.837 63243.93 31096.66 66273 20490.13 191018.9 49371.41 18896.21 10062.02 18880.64 39760 15887.94 25968.45 32633.95 18176.75 9626.875 32783.38 23588.61 13035.97 27506.35 34888.24 26031.99 9115.806 15697.3 28407 22661.47 23690.58 23778.97 26092.51 28980.71 13761.94 19543.43 28136 31333.87 21050.92 19026.19 40755.65 32205.94 44196 22347.9 20106.53 48559.68 44860 45718.08 40271.01 46281.8 38362.66 39059.29 41343.76 36831.59 33442.38 42508.5 Histamine (2TMS) 377179 365851.8 381878.1 384905.1 357141.4 342389 331072.7 346502 319677.7 332969.9 316324 291698.2 316076.7 316677.2 308092.3 303870.1 298151.3 277088.3 276036 283310.9 281455 275653.8 267434.3 280086.2 278614.2 264105 270961 2097.38 1644.273 627295 528790.7 452717.5 435561 361267 327885 329106.1 297437.2 290010.9 280700 276583.9 268307 268008.8 264839 267825.7 262298 261785 261680 239864 250052 230909 250441.2 227065 242028.3 252101 235333.7 249053 223063 235367.5 210895 223397.3 217465.6 231493 240389.7 231115.5 226890.1 227251.4 232616.3 1378.017 2222.64 322735 300596 282186.2 265247.1 276542 244259 243868.6 232324 242218 241497 230684.1 Hydroxylamine (3TMS) 22794583 23538105 18398553 21113431 22595593 12862571 19059278 21117948 16445394 21577134 14161184 19858403 19897293 16798124 17908811 19049278 13899508 14578777 16161057 19693059 16699823 17369544 14607249 17020011 18759883 15944262 17860005 1815.675 1766.84 23327792 19317406 18906473 18422579 16645285 15037961 14465710 13447639 12772280 12294859 12321938 15333147 9958399 11512659 15125768 13465684 11710449 13185487 13041690 11842154 2525489 11711842 13585489 16047631 15851039 16178388 14616030 13691629 10395108 14724345 14150857 13252283 13614710 12629903 12153333 11889409 14993077 12219822 761.3146 1795.103 15761782 11697481 11231766 13031241 11284582 10870458 11980818 10462310 10448312 12042815 10205350 Isoascorbic acid (4TMS) 711626 123491.8 1751265 403564 197438.9 1918593 240038 189057.1 1362303 89902.74 1360553 198775.6 317804 714132.1 858449.2 32315.17 1068876 565024.6 369034.9 101376.1 157869.9 234309.4 452215 168537.7 29862 247575 242618.9 173.236 6035.294 1274575 1209905 945151.9 1003266 803931.8 638065.9 664361.1 560037 541630 461385 462936.9 197423.1 937080.3 85007.35 209085 416393 34937.66 383914 1173003 873378 423537.3 32340.01 689730.2 34098.52 34642.17 23789.17 81227.01 229040.9 214832 101776.9 310716.9 225178.2 15406.14 45568.28 906467 1024612 31183.47 627574.7 5442.167 2649.284 424700.2 583457 531498 360505.3 567059.6 449120.3 307788.4 501081.7 429950.9 335483.8 442274 Isocaproic acid, 2-oxo- (1MEOX) (1TMS) MP 1294751 59190.73 1467448 895454.7 73605.37 56699.68 283372.2 1035801 739473 491408.3 50872 334434.9 340893 357118.2 478883 39069.54 890991 448714.8 678645.6 500477.4 762403 669571.9 170654.8 176482.3 259721 550207 304298.2 1824.844 1560.461 2104094 1293783 1037927 1338210 981925.9 873843.4 707219.5 682172.5 703646.2 663594.2 760373.3 391545 4322274 208618 217215.7 684537.6 42865.93 807102.8 715089.7 345491 1776423 41184.91 328932.9 193176 291484.8 211845.3 334218 250836.4 1288460 201225.8 171178 41926.25 31415.78 30527.35 274546.7 255074 330486 521333.1 1738.338 958.4097 661157.1 915001.5 748790.3 547777.3 550814 543140 390062.6 463860 525303.5 325643.8 532607 Isoleucine (2TMS) 63924.96 174169.2 179390 44282.04 202956.4 331519 131248.4 108876.4 281391.5 39304.55 170863.6 181610 204260.8 304222 201962 71943.77 191987.5 203021.6 58210.08 80596.96 83429.22 57572.62 178471 66165.43 51155.22 50885.01 199123 3771.018 1960.367 157552 103251.8 109855.4 99103.97 86745 117474.5 138137.1 118902.2 118249.6 107659 125069.3 143321.7 175524.5 82569.77 107136 21821.08 99271.79 32646.63 218342.4 244496.2 98933 84854.59 560750.7 51173.73 33593.33 32196.34 71854.75 70376.87 68278.91 149730.9 142570 97612.93 54647.04 79951.1 221319 389115 24797.63 241995 1100.199 759.4006 114952.1 91780.37 96949.76 116499.9 89691.47 78196 113882 79369 83698 121921.9 81427.84 Isovaleric acid, 2-oxo- (1MEOX) (1TMS) BP 71717.13 1887.051 190561 39267.81 5005.623 527971.8 117322 34516 47144 100620 436229.4 41311 19027.82 118347 49719.35 33618 100793 111998 32245 68779 819246.1 39779 53875 154806 31006 167208.5 54763.34 2282.581 884.9266 388572 327582.3 268818.4 261090.4 220913 195105.5 181656.8 189675 153689.1 167875 159782 139691.7 219450 227749.8 128070 37218.77 25759.89 43744 95838.44 48331 1306877 27695.4 18450.5 20667.46 126168.6 35504 27355.31 227202.6 1104906 22439.12 130515 101582 27531.15 25271.99 42784 27574 232535.8 43099.37 1364.219 930.0726 102567 150335.8 150787.8 88595 132048.6 133286 72524 120541.2 133997.7 83272.28 126697 Kestose, 6- (11TMS) 203326.5 107983.8 195941 180052 124986 180754 132712 97288 143921 100260 145009 85917.06 92174 102651 136539 120577 165744 150537 139374.7 89882.83 114197 79581.09 102658 91072 63745 84245 62632 199.5907 49342 309850.4 139731 224013.7 244869 163236 147038 158567 125278 108221 101968 147406 55148.2 66617 50769 43755.03 64155 79330 91265 107049.2 136194 97338.51 102057 92487 72629.29 46170.41 40827.33 43487.72 36892 49480.38 47147.7 37010 53576 33071.9 29563.97 53469 98462 89615.11 56572 491441 51216.34 17486.53 57892 86680 62650 113960 131078 46018 84685.23 130512 64863.53 105211 Lactic acid (2TMS) 17546162 744093.7 46518803 1797155 918223 1125092 5130561 1658223 6287419 765520 765226.6 571311.5 23026079 1340168 41902247 5340084 22646492 1116476 2501998 741784 15827040 6265400 1006671 3394269 326231 1336065 3496903 2274.159 5680.241 28642756 23921105 21815596 21672793 19772288 17109294 17505225 16132446 16244936 15364148 15328406 704444 698574 24714467 2204370 1606283 19113503 2596549 8167891 34514867 30833887 18146222 1076728 340454.8 526373.7 464487.3 328096 2229068 15048212 481130 329018.4 509178.5 4350785 4520966 538327.4 6100425 477914.3 1296728 1934.963 2971.626 10013199 16061520 15101346 8315798 14457472 13519555 7433562 12881562 13395146 7066521 12268665 Lactic acid, 3-(4-hydroxyphenyl)- (3TMS) 11006014 102999.8 4393722 6869801 133789.1 393226 809607.5 3312784 2823880 1455467 360718.3 544493.9 2125673 733716.6 2912343 580063 2593186 754505.2 3083700 587124.8 5213300 3123614 461338 746593.3 982297.2 3147878 450712.9 593.9966 458.0915 8391970 6482438 5793918 5515831 4387021 3754731 3710717 3488149 3243489 3119698 3148256 736959 250106 2173165 476362 3063357 846595 3846285 1925074 2000729 10965108 798128 791009.1 687312.2 464323 749561.1 1186822 1239463 8711225 437166.1 240769.1 65979.87 451541.4 467830.1 572719.5 1159782 1041397 597253 1165.414 639.0871 1675753 3178322 3033956 1510191 2874541 2460071 1344598 2339777 2538001 1252557 2463117 Lactic acid, 3-phenyl- (2TMS) 12204286 182052.2 2961390 7024844 217639.7 263200.4 622858.6 4906870 1556915 2263186 295911.4 462623.4 2242898 444253.4 4134055 300940.9 1560654 479632.3 4701615 452310.2 4292639 4564802 298056.9 808787.1 1654456 3978137 498265.2 955.041 178498.5 6763773 5696472 5070321 4913295 4131614 3670140 3668553 3279746 3163435 3117967 3011753 939461.3 200525.8 1370235 486476.9 4435343 445221.2 5037894 1398193 1177438 9145518 416373.8 506886.3 1212640 1078674 1176233 2015105 1694371 6791924 323302 243345.6 111803.4 191403.3 210559.3 436519.8 776595.3 1936081 463541 10343.25 118634.6 1769216 3148731 2975619 1615924 2852706 2707623 1458540 2554304 2704871 1502216 2602099 Lactose_1_xTMS 108884133 4866272 93530204 82976984 23558371 806319.3 45668805 85779050 52547465 71249114 2062032 64296017 75020893 64899291 16268348 45107419 68043153 81670120 42373219 69604650 48696251 60245575 79452229 46868224 73008812 63745085 73740705 1124.119 525917 103913185 106638188 96450850 103073563 100913379 85174642 90347557 25784107 80950581 91132557 78410164 75145529 1448508 55840901 48912808 66546048 44827178 65889499 59931543 89203812 59609746 45375178 93170087 62064468 75748683 61648278 72082081 65330414 56069321 72667986 70654970 4570180 44304279 46045624 92060698 64862579 66980323 43093015 3136877 383231.2 72395754 55599334 88999730 60916985 76358740 78533954 59202012 86577921 63041938 64987957 76914588 Lactulose_8TMS 232271.2 174649.7 205341.3 157459 279572 194227 232512.5 139092.8 174182.1 115421.5 223200 34596.57 76514.66 299278.5 66967.08 74641.17 212270.1 264455.2 113658 59692 95757 71192.43 149522.4 200171.1 38440.01 102192 28756.69 1438.018 6479.68 411246.9 300838.9 278945.9 280847.9 223104.2 207525.8 218073.8 197975.1 197072.6 204916.1 220766.5 180351.9 224682 113530.7 110636 148689.5 120483 132709 103489.4 140498.2 185716.7 93976.01 197918.2 31555.48 76718.6 59823.22 33526.52 86569.47 159799 26342.04 141669.6 92144.07 63943.7 59554.15 234992.8 150554.8 46941.61 229806.8 1783346 3204.526 158833.6 201735.5 172456.6 106057.6 171761.3 159209.4 119578 173023 188739.6 137128 163669 Limonene, (+/-)- 160878 188838 123171 148809 132976 102009.9 128719 80541.68 95708 107043.2 90057.16 90295.76 130821 109253.3 104902 93917 88343.8 94200.53 109013.5 124896.1 104828 56943.93 95125.19 84295.33 84109 96445.5 62197 6180.57 4811.293 237312 145873 108115 100972.4 83054.07 64767.61 59804.68 61019 51495.09 54404 49453.24 96915 73627.31 36460.28 85189 96365.5 38378.06 72715.36 58946 71887.97 64160.74 28010.37 66895.97 77240.74 64763.69 65374.78 47163.66 70392.6 67125.34 76486.58 69426.59 81208.28 44621.72 55560.23 57057.32 52689.53 62252.75 59826.63 1209.028 8703.749 91095.65 51827.66 50410.53 57913.93 39882.44 25456.69 36011.29 24301.09 24941.87 36533.39 28736.45 Lyxonic acid (5TMS) 3022649 982436 488948.8 2632307 1413384 2306228 1981953 2392814 6100936 1871061 2027153 1597893 3928516 3798051 3349388 1187672 6270874 4183584 3689659 736852.5 1880912 2937978 196458.1 2424978 1989113 2445059 1612583 972.141 218406.5 2018655 1643119 1507675 1458589 1179956 1067721 1109797 971123 972621 924550 924734 2139787 1925368 2134433 1592753 2273340 2066691 2005451 4422572 3069198 3971290 1906975 1548643 2036870 2127328 1223526 1693447 1276571 3331043 955965.9 2683865 648764 1096982 1010540 5142374 5763023 1981695 1764526 61372.63 381542.4 418171.8 943070 855953 357689 843791 795181.8 318322.3 734519 795350 365087 764017 Malic acid (3TMS) 374714.7 77265.44 811522 325842.2 60282.49 306128.9 857822.6 119049 217380 108281 222140.2 73915.05 162141.4 449067.9 527683 121724 477477 341431.1 195483 55095.92 67212.72 137086.2 509378.9 452644.4 47318.81 210710 72993.93 1045.112 10970.24 878125 760669 690148 617626 535683 495750 474790 443173.2 416547 425639 420102.6 86395.99 423257.2 125124 428715.7 213569 76959.15 252483 146452.1 340816 205979.7 76151.74 332031 30083.85 35767.06 43067.63 112901.2 243489.2 128928.1 86797.62 90893 54071.82 38989.2 61390.38 190435.7 174249 39861.53 99563.75 985820.6 4682.156 196336 353775 363961 182708.7 334710 302189.8 167656.5 284107 306760.7 160070.1 287263 Malic acid, 2-methyl- (3TMS) 846759 961814.4 1219012 568514.5 1389951 700510 608766.6 841094 687858.2 236057.9 1368781 289936.3 419890.1 741892.3 573870 356021.3 1143139 784312.7 390058.5 472102.2 240773 732511 527075 826175.6 114748.1 359642.4 156303.1 386.8957 953.2452 1680193 1759913 1609742 1226011 1630495 854751 837793 1051475 939305 733827 776303 271711.6 744613.8 1010124 577512.5 470012 1151908 407301.8 370314 640705 518354.2 1074058 410317.2 77715.7 119942 111658.5 319140 233154.8 422655.6 98281.11 247315.5 583511.7 385043.5 247256.6 364211.6 299574.9 101144.5 536814.6 300987.8 609.6053 346296 638643 707914.2 391317.4 885944 896910 341896.1 685817.7 566508 363001 545407.6 Mannitol (6TMS) 18279640 2939517 11276351 17501339 2243464 2691761 14950272 17060675 7715370 15339856 3426570 16452112 17210349 18158347 4710021 5206087 9111576 17257542 5431747 16633039 7980732 17206821 15841617 12948141 13577491 16107629 16351821 1207.979 8618.852 20812830 11384240 18754430 18154774 17143411 7878418 8094532 7029247 16219145 16600561 15804611 15383276 1542143 10417400 11490395 13919468 4843178 16294757 16747897 5266088 3330516 4472195 14754961 13027075 12936156 16305329 16360695 17348514 4748789 15405140 15389845 1583459 2322363 2780850 14200700 14644227 11187491 13235901 52477.84 8985.536 16769982 16866556 6580547 16485514 16833910 6197116 15630222 16042622 16443383 15563171 15980347 Mannose-6-phosphate (1MEOX) (6TMS) BP 2740158 221824.8 10325896 2495207 163765 1310576 225441.2 1621910 942966.1 628933.6 944535.4 560629.1 1789228 2266680 10219851 726530.3 3643556 3031572 946527.7 315706.6 203657 1436533 1399366 118024.8 802792 900869.5 377488.2 267.7775 725.975 5587528 6183513 5212995 4566032 4126411 3465625 3676830 3319976 3217446 3360730 2976051 1340523 458655.7 99522.98 100329.2 873188 84876.16 1719131 701475.1 1465683 476565 94918.83 927638 681536 719464.9 391828.1 617150 472938.9 203333 328343.3 413698.8 18126.01 167668 538012 735163 855771.8 504975 1024075 1056.181 205.0689 587115 2277936 2220735 528479 2694161 2422362 1084626 1873718 2019006 503457 2350978 Methionine (1TMS) 13769767 4291371 6304830 10414925 3050925 4655365 6492155 12049022 6413528 8022343 3523280 8966981 9728533 4022429 7138810 7898010 4278451 5200868 8890521 3476590 10773780 13012355 2236079 1287119 9246753 5659550 4556880 4848.527 487.6815 16925666 19021722 13632235 13155507 9761974 6569698 4890494 5208624 3480910 3905451 3448951 4263387 1462589 4103637 1537780 2406618 4143409 4701019 1700645 3514400 2973936 6521362 3825016 4214612 3882709 4058455 3343556 4636747 2538252 2591019 2033411 1314978 3354174 3832946 3575377 1870832 2713033 2414023 965.9672 1555.707 4941240 3897360 3476167 3825122 2233162 2685993 3347604 1732960 1965969 2935467 1984449 Nicotinamide (1TMS) 7131735 5815174 6327949 6642324 7836207 20927777 8800247 3107418 7046970 2175965 19306797 1919260 2358558 5994329 3005871 2904714 6286527 5754986 4665667 1877141 4388853 2999391 4731365 5938833 1583044 3787546 1603467 1935.903 2000.763 17626494 13466140 11894577 11603103 9914110 8679800 8709590 7814300 7511303 7434156 7331847 3065149 17613941 4560955 4761601 3947401 3944595 4178994 4324695 3873681 5142125 4232267 3556099 1402023 1438382 1188125 2067233 1242329 3901501 1664449 1546545 3407352 1533101 1659947 4108066 4252626 916863 3775494 2126.492 1055.117 4355194 7793414 7251618 3860017 7008835 6614047 3638691 6037469 5695943 3456056 6485024 Nonadecane 20841764 28808365 18641698 20369994 27365754 24796513 19939646 21347124 16385506 22662333 23682284 22998876 18534386 17728649 17324535 23495271 14541636 16578861 15314039 21761708 18107750 17461818 16510642 18597410 22233826 14361320 19835857 5284.972 7465.882 27156468 24796595 22946802 21782946 18776737 17453511 16393337 15246037 14362817 14272975 13972105 19817982 22341051 18490408 18641837 14922731 19894440 13653117 13500752 13665644 14025714 18442725 16894608 19567165 19542793 20367389 17406883 16010182 14279544 19217220 18237376 20806219 21425412 655585 15933950 11870772 19436971 17512600 11138.18 5787.046 20396730 16132686 15054858 17374272 14878661 13451143 16102223 13204015 13330668 15693215 12915012 Nonanoic acid (1TMS) 1799220 154798.4 111380 142422.9 121032 181196 88249.07 227631.8 215367.8 141141.6 164781.3 116085 206660 139352 219111.8 156796.2 84991 157782 148581 131955 147303 237036 189098.2 126296.5 170865.8 150986.9 116149.2 1711.594 12385.56 524527 487044 374324.4 356222 374461 275980.2 293297 339553 266975 327089 244696 70675 123862.8 167946 103209 112514 177596.2 112788.1 114518 75649 2661433 183439.4 168829 124063 108648.1 92687 185611.1 138006 98809 100503.5 80896.81 105454.3 110995 111167.9 165391 92029 156062 167153 11312.03 21261.08 162819.9 245483 211830 161222.6 236793 219168 172729 218372 230806 175481 218317 Norvaline, DL- (2TMS) 527139.8 1544153 3959981 202754.8 2086429 5556553 1448815 231007.7 2681734 178541.6 3350000 2266156 253434.2 5387153 253935.2 439490 3190887 6442736 241556.7 2319593 330163.6 149624.3 3336088 460125 81198 159942.9 2487415 1658.34 1495.54 5133056 4514809 3489971 3428668 2987594 2942563 2574898 2381604 2093477 2213461 2003267 3356107 2163423 248679 592603 99421.99 482182 140304.5 3757080 2170658 598373 457049 2738235 62335.68 93358.54 98133.97 233041 123402.5 258905.3 1075168 558492 708943 224496 289489 3595821 1572263 45098.16 2345458 2165.906 853.9585 1872969 2139001 1893897 1618460 1756660 1604869 1297151 1469686 1495232 1295081 1476907 Octacosane, n- 910221.7 128673 927868.4 893387.4 741767.5 91955 590614.5 86325 695717.4 92498 608911.5 98958 726375.2 639248 791947.1 121451 762662 610288.6 66329 514300.5 48396 78794 517619.1 609551.8 88816 494795.8 74475 1650.481 1227.12 1278258 1052391 994866.7 874119.4 741280.6 743561.4 707203.3 636413.8 603404.9 0 643987.5 394526.4 465892.7 549612.4 535580.5 514909.1 95225 466815.3 478186.4 643677.3 435437.6 111368 467232.1 79154 94823 86397 98241 447677 452988.5 84689 83451 448469.4 535040.6 86033 432494.7 523831.7 74035 498176.7 6947.375 1769.395 96792 531614.6 534656.3 67627 519007 475779.8 462344.8 448115 476446.9 463653.3 468729.8 Octadecenoic acid, 9-(E)- (1TMS) 17878948 697156.6 7164658 4665104 685177.3 634646.5 2166656 2493748 4266455 1716573 354133 1176681 4552413 1473292 6130659 1140146 3180011 1281387 6638362 1466127 3997667 3088611 1131307 1299699 3229880 4993674 1828265 3445.032 127909.6 8978294 7315498 6752106 6412542 5027463 4896386 5123305 4339817 4601257 4401560 4561180 2548524 541224.7 997685.8 1658898 4646451 522428 3632254 3761392 3693171 6060007 591359 1132996 2998093 1952347 1620001 3084407 1443124 3568515 1908851 1180428 685194 360180 525178.9 1573580 4241688 2171808 937890 818952 126158 2141420 4583336 4515647 2028318 4426211 4176720 2043482 4162496 4459141 1986816 4194484 Orotic acid (3TMS) 30743038 3927348 29061714 23306370 5681633 8681615 13248901 13363786 16320267 8037590 8426984 4043304 4001763 9641099 6019093 3546429 21297808 10539125 15946228 7712300 10652623 8385518 6323153 17676857 3704241 16330268 3171379 295.7433 1774.082 30199239 27657745 25288438 24669299 21813553 20403174 20593763 19026340 18006860 18069214 17909096 7898161 7410285 5823525 12674010 17157253 5633203 19365495 11965105 12265874 19666647 4933336 5866492 2711630 3297896 3060626 3233039 3878363 17315918 1858806 4174189 2374252 2964996 2981753 3205953 7735578 4300229 5702344 22095.87 521.5234 8962404 17246253 16538323 8149548 15594297 14558466 7255166 13944959 15039803 7578255 14549996 Pentadecane, n- 636801.3 653230 556000 515840 618892 563719 446123.9 459108 519932 491104 487768 269901 561036 534631 506347 522899.4 260851 486595.7 462824.9 450491 491185 230305 449459 403160.5 505894 426710 230442 3812.596 698.8181 876776.5 657948.5 607275.6 577998.6 471399.1 450382.5 427526.3 371396 377699 372925.2 364699.6 422149.1 405582.1 369913.9 368541.5 397811.4 341586.9 371673.7 354714 336906.2 360005 330665 391785 389018.1 382621 407372 390376 410688 356800 314053 374980 383208 369747 212790 388129 197206 357516 403471 1348.291 534.2421 415752 389542 193011 341656 326723.9 301383.6 344698 323244 180929 345608 175272 Phenylalanine (2TMS) 642982 698557 2818215 349569.5 767329 3540055 2057954 355922 3018712 320457.8 2186468 1229807 502738 2601085 659183 650656 2706628 2308756 571003.9 980101 397302 197656 1528606 1026650 206050.6 220534 1174205 1396.156 240056.3 2649078 2960397 1984693 2229106 1658056 1364083 1353768 1212627 1149257 1262494 1137696 1129086 1651321 534274 1075132 315511.2 1870153 423798.2 2209991 2713463 1424383 1639448 2936939 311168.2 114243 145973.5 209367 253376 345175 805981 788026 313710 608132.6 621569 1090591 2211955 171068 1660347 34598.43 144486.9 1036069 1196401 1295284 938448 1075296 1118319 838949.7 1044209 1136924 837044 1033780 Phenylpyruvic acid (1MEOX) (1TMS) MP 1043354 31323.96 968423 407655 93968.46 544471.7 112027.8 642431.3 584934 256408.5 2262331 254040 220420 181761 288340.9 650810.4 546591.6 185297 761759 204659 387452.4 405020 60569.75 123948 151551 400367 193391.1 2821.288 159229.4 884563 818463 688860 619288 545145 500709 472925.4 451053 403235 418113.6 400445 424289 2133042 139323 106030.5 356446 1008008 381473 452745.4 280489 819275 1353895 208112 142422 301314 105827.2 167858.5 249610.9 619361.4 154420.3 193974.7 165872.8 822537.2 836314.5 170695.6 280309 463555.1 241632 315572.7 103697 254036 375607 394573 224393 348524 336101 208952 296669 323480.3 227858.8 306393 Phosphoric acid (3TMS) 68425252 65356419 13846420 68849548 78184997 94577652 83893149 74939885 81744446 83736418 88628529 42133236 93205000 86490903 18792460 8103039 100654188 87277943 76119246 67559913 10346523 74042876 25624322 86356918 74133158 70329424 70841546 990.2112 490342.6 125860631 73301693 72106588 68916578 110372168 70878293 12855019 61002929 59967542 60843026 67975621 5376379 72673141 69158672 87336157 68883826 82395070 66947149 72314564 74607466 73821261 79176247 76495689 86225043 73864530 71214679 28583628 15453639 70305885 70599013 20734264 72053702 6322695 7829164 83704291 70685085 66585453 75883439 40298.62 236998.4 10456314 15761268 75000325 65619122 66966234 70001923 5645768 74271523 80757524 68741348 11096123 Phosphoric acid monomethyl ester (2TMS) 44492981 43424880 47481761 45995166 43015642 41308536 44961568 31480947 44801341 16047613 44752293 12999685 46654157 43088250 44031681 36654936 43919757 42750504 40881012 9264432 40587281 22242996 43211592 44310332 11318764 37392166 13343961 340.4055 994.8438 47908116 47098867 44823661 42373284 43685246 44491638 44198777 44010420 43227953 44851850 44355795 18097415 43623892 43151640 44247912 43557808 42449023 42710217 43268691 41959829 42765826 41946107 40656478 10096657 9632231 8313400 31207912 33755360 37957361 16256464 18061521 20974078 12186449 33631111 39743009 43202575 6900402 26926890 2059.078 1086.492 42738884 43593058 19476640 41562289 43497613 42983022 39788152 43672393 44256008 41661741 43049838 Propane-1,2-diol (2TMS) 1374859 202213 1300187 653175 188844.8 384680 1371028 443654 504396.9 217369 298722 202806 436627 576897 381302 130502 676070.4 571476 437083 102416 261889 283947 507911 499330 118633 600326 162731 9161.122 847.3283 2131528 1000192 1437472 1317774 710112 616825 628712 566900 554237 549175 571786 175621 201340.3 221866 393215.6 424931 194769.8 491461 158813 569812 423333 146092 248812 97712 101963 97806 143845 268791 366673.6 76258 87665 53059.05 117165 121052.8 183460 292332 116846 155951 1166.607 4226.515 345736.4 534387.7 511869 277366 478894 439286 242648 408500 414509 230698 405238 Propane-1,3-diol (2TMS) 945794.3 125944 2305332 572534.5 122543 116793 411613 113063 1175810 109597 98246 100968 1749352 100422 5760798 342435.5 1705367 95460 612987.8 100948 1370883 115190.2 166924.7 154849.9 87384 84571 65735 4061.493 2297.424 2094022 1388082 1182857 954957.1 932513.8 694445.9 869841.1 865477 730079.8 833068.4 825801.4 87566 86330 1223021 87745 94485 751451.4 474432 656355.3 3628993 7060220 966762.5 82303 79162 81906 76782 80570 66755 2481854 79073 72985 72616 69157 300150.1 76450 880765.6 80330 72656 3596.081 1782.298 298536.7 574076.5 590135.5 240166.9 582592.2 458547.9 222408 365862.4 511711 183180.6 496798.2 Putrescine (4TMS) 29251032 28276163 24414242 18263583 40141825 59995091 16620759 18176392 14129051 12250993 58485331 8054543 6871111 11851684 12849942 13400463 14170029 10087310 18022871 9440820 8053046 12118623 7512730 13196427 7089818 15878772 5237078 2373.062 1656.439 27627935 25024857 22650809 21392232 19331111 17623859 17426610 16180481 15364717 15621542 14919942 9186796 61514918 12554965 11970814 14575926 18481636 14719871 12774502 11876504 13656421 18736035 10417036 4656903 6444800 6463760 7954586 10990026 12140438 3057121 7077013 17242370 15899110 15915447 6605400 7693557 9359669 9835740 912.5482 745.9708 13769340 16572934 15007646 12054725 14943375 13313847 11155686 13578821 13381208 10959287 13522492 Pyridine, 2-hydroxy- (1TMS) 6871788 5966653 7650429 5902235 5909262 10167027 6101324 5105521 6755155 4183823 7248184 3822293 4788087 6579394 5357649 5050129 6377368 6770929 4653196 3819371 4571149 4354120 6269598 4642320 3407695 4144801 3424224 21647.89 131552 15095476 12035290 10428788 10084740 8532893 7308537 7590456 6941732 6650780 6785414 6502166 3837447 5887934 4920399 4069818 4023976 5110128 3993954 4219277 4776482 12932142 5211916 4240695 2780639 2778770 2693026 3651528 3271941 4135086 2826956 2837054 2927577 4008135 3900099 3950242 4235490 2896182 4023559 84729 123049.9 5809331 6380613 6322694 4837045 5798568 5520283 4251343 5198887 5597262 4325324 5400591 Pyridine, 3-hydroxy- (1TMS) 584434.3 521868.5 797605.5 530280 513852 1198784 642833 459206 756812.5 321813.5 810254.9 289548 403198.1 698115.7 446478 438525.2 700881 753684.7 445197.8 317067.8 390003 398063 687714 482394.1 260789.5 376903 273266.4 8772.682 60362 1817196 1421140 1161235 1148170 980194.5 816906 864218 827679.1 765894.1 793137 772427.7 350473 632217 453901 396712.6 378604 494746 372195 437735 478450 689374.9 465160 453585.5 217522.8 234499.8 201110 340189 310033 400549.8 245264 259038.1 293704.6 344589.3 383966.2 404018 475704.8 253439 431725.9 86697.36 78048 578796.7 730400.8 709738 459512.3 688599.2 649850.7 478662.9 636611 664086 462122.7 668406.1 Pyrophosphate (4TMS) 1242027 1296758 756438.5 1160914 1697039 6024655 883819 307456 181796.4 225756 6719181 201177 186728.4 307017 384423.3 593722.9 334748.9 307826.6 207287 114629.7 701727.4 442928 342608 312355.9 111085.8 191557.9 90810.76 213.6893 704.9026 1263659 2280555 2407582 2199683 1685075 1529567 1326885 1102631 908903 964925 963215 528615 4066006 1109940 415515 917762 1829679 448017 168207.3 198394.9 876623.5 1252273 216132.6 145837 170999 131707.9 260165.9 78378.84 1044681 68705.54 157899 382317 532789.3 416279.3 372152 125947.4 85535.63 225642 6666.27 491.6913 513700 1648323 1739198 610533 1496877 1133166 320974 920263 850601.3 299492.3 792839 Pyruvic acid (1MEOX) (1TMS) 18974427 18435668 12560800 11977259 17609421 10878937 16204790 10787991 10313925 10308454 13925618 14413224 9988622 9889178 9645289 10011715 9444911 8804371 10058407 8868045 8688386 8538451 8378037 8375375 8251502 12326342 12262395 589.327 1211.363 28221250 16607261 20170069 19142332 13208265 9902271 9490893 8814760 8574130 8273997 7898337 12713428 7995668 8122382 7911824 8145419 7666446 7677817 7549928 7744893 7655778 7306340 7323618 7216268 7145270 7356903 7133859 7137994 7062581 6949083 6889616 6526993 7257625 7069858 6991578 6763044 6741700 6739584 486.1527 2042.449 13947513 8905715 8256210 8091589 7733824 7233971 7228601 6752184 6904502 6953530 6614725 Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP 8126698 28147.06 8022945 5083345 52228.8 66508.45 4714512 5566354 5960365 4269207 75047.65 2377412 6731966 5976422 6394232 817473.4 8269233 5845587 5257828 2080628 4733905 4955161 5066079 2566907 2249627 6673916 2653073 1986.427 1027.309 8291550 7853773 7353846 7025957 6857456 6386063 4633766 6338335 6249902 6384981 6067329 3734656 44591.92 3484595 2478745 6370933 1644299 5831346 5855147 6320818 6263873 1613005 3507178 2187096 2261769 2233629 4367958 5045560 3924467 2522914 2602406 27753.88 314289 489421.8 3788426 6854946 1646757 2528163 127.8229 550.9714 5110947 6024649 5250599 4588611 4088690 5736372 4458975 5417158 5706424 4429207 5385080 Rhamnose (1MEOX) (4TMS) MP 1415216 3191302 1114021 989618.3 4253667 4586536 5026968 455217 842947 340878.9 5571140 192353 469935 665556 759684.8 4175087 947876.5 506202.1 914785.1 92088 7616145 393265 245787.2 6487302 210094.9 800423 166339 1842.021 28923.54 4835922 4145585 3707412 3608314 3118135 2885710 2826454 2637638 2544997 2509673 2406238 294013 4836768 7212183 4754544 586496.1 7066035 784231 603131 548582.1 10672989 6731652 356522 172278.7 219456 169885 253979 298724.1 10481300 159437.6 185993 1937696 4356417 4077852 427720 592734.4 190147.5 285849 6882.792 26494.52 1526767 2486623 2343956 1299128 2258131 2110735 1191718 2082983 2162259 1179188 2052222 Saccharic acid (6TMS) 1935676 62096.41 6627350 2849417 79779.79 326084 5225170 538200.8 3143056 163115 177735.6 109874 359352 1203324 1352051 421620 1815577 1631396 1110361 169626.8 1639193 198240 1397846 3405864 81058 1417584 74409.14 689.972 127.7034 4003964 3065486 2926183 2864165 2055386 1983130 2073033 1681689 1839799 1585252 1706220 240948.4 257796 1099202 1543845 1547555 725221.8 776962 1117666 2181256 1891442 682592 344008.7 80718 117163.6 54477.79 254198.2 197837.2 1918028 122954.4 324573.4 67144.32 66409 206390.6 603353.3 2357297 64911.12 367532 4535.637 225.7225 477476 1827689 1780819 442317.8 1715607 1577352 381298.6 1443362 1564078 397033 1488177 Sarcosine (2TMS) 722224 742397 3453641 476426 946872 3005909 7538418 404043 3754311 142334 1866427 484367.9 524390 2483098 361900 1070019 3791139 2940378 413257 419966 1024031 175800 1444430 2863071 51382.81 269935 327239 3287.545 236.7352 3569133 3237436 2801693 2493782 1999987 1688999 1543780 1697233 1297450 1337088 1341223 681494 1295877 1087021 2611552 230885 1947061 405705 1874430 2910248 1023510 1845272 1579267 55821.19 40320.03 47499.43 137120 239592.9 613766 282158 335807 487155 556796 787083.8 645129 2000314 27094.32 817173 1152.052 2256.35 1054125 1640910 1627710 952329 1325100 1393165 799749 1131766 1120393 809889 1245578 Serine (2TMS) 329340 180890.7 677251 164130 166229.9 436449 308547.7 197012.8 249569 78537.3 357233 45582.3 72051.27 133966.5 211685.4 106747.5 432866.3 187795.3 155529 67905.64 92863.27 126850.5 79133.24 215563 54827.77 125319.9 38754.44 1820.935 4309.666 641859.2 520756.2 454272 373338.8 353303.5 319365.1 293721.9 284770.7 204926 269180.9 268821 110969.2 302834 122403.3 158245.6 81078.17 131729.9 58924.18 159657 210863.3 280433 135844.4 102919 48305.51 78666.49 54887.48 44888.9 59043.4 163306.6 18882.78 45685.43 86403.62 75566.05 75226.17 67515.05 102732.4 64145.49 92641.33 3818.874 3332.708 139369.7 402549.9 254071 117677.1 366902 217848.4 133771.8 274532 222610.1 116547 328066.7 Siloxane 274520.1 263455 316539 276482.8 203126.4 236263.3 232885 233334 249002 222158 243462 209750.8 239505.5 235622.9 229779 225828 253247.5 221134 224771.6 197474.8 207778.6 202233 264035.2 207452 192571 216618 203826.5 16158.49 11812.87 529096.7 396496 323793 320937 294573 253810.6 282538.4 269749 282644.1 308771.3 281353 192569 198482 205880.5 177676 199162 188855 175204.2 191718 198649.7 227530.2 188772.1 202729 172174 169308 191063.5 193019.4 170341 186385.6 193476 172316 193342 179767 182461.7 189841.9 201352 171585.9 191109.9 15708.23 8115.727 237243 250525 235562 199468 245009 216150 219374 228763 215717.4 221114.5 247654.8 similar to Cyclohexasiloxane, dodecamethyl 173813.8 131978.4 209379.1 137455.9 93220.62 116117.7 79037.3 173311.3 176408.9 140139 111875.6 146885.3 115943 199843.2 97620.35 99284.21 94585.63 120279.5 132820.2 121829.2 121011.4 69392.77 175930.9 85892.23 174205.2 101257.4 121621.4 130586 185678 47421.72 42380.15 23778.08 42721.23 47238.82 39923.03 59258.85 42959.5 184811 90729.84 144847.1 123949.1 135504.3 180576.5 101429.3 164369 86696.19 99823.39 84598.61 84341 186462.2 76114.38 126234.7 95449.17 145544 123875.9 96013 170258.3 140880.4 116444.6 145535 123690.8 124035 145126.5 164545.8 103684.3 142796 110831.9 464795.4 227470 33574.69 17804.83 16489.27 32027.94 46902.58 26253.07 164367.8 101626 46038.58 199737.4 143403.2 similar to Cyclopentasiloxane, decamethyl 164625 112647 184305.6 135285.5 93133 115540 79041 163462.6 152865.8 121302.8 122791 114399 90339 165953.7 73309 78434 81831 99736 93417.91 99101.45 81986.61 60226 137824 85077 126957.4 75420.67 97213.73 184614 427950 49048.64 34152.95 32175.41 45583.59 81566.84 133565 228971.8 251616 404995 421781 464122 118910 164001 174072 101747 135191 88491.12 93837.17 81939 91598.77 178687 77849.1 118124 76440 112465 88608 69805 129167 116100.4 97519.59 105140.4 96849 94949.78 101465 126777 77417.34 95190 87932 500251 485524 21002.26 23787.51 21000.95 34677.52 59836.66 77442.76 223501.6 196532 295100 391644 294952 similar to Ditertbutylphenol (1TMS) 1990676 1910920 1750122 1201533 1926681 1659152 1560274 1488689 1555593 1530022 1498324 1414216 1573950 1554650 1486323 1588504 1528115 1443583 1373033 1351390 1404415 1284576 1385378 1309534 1369024 1287713 1242153 215.1775 3212.425 2746874 2369647 2172799 1989061 1689937 1543985 1452770 1316612 1268733 1252933 1294842 1300600 1289991 1257602 1314856 1312262 1265355 1173120 1222340 1191870 1219917 1258805 1259217 1178051 1208697 1182744 1192523 178816 1210531 1114378 1183788 1144957 1283934 1176492 1175985 1175495 1188179 1162948 548.6075 5460.762 1561714 1347006 1298420 1154917 1223338 1151102 1180455 1086395 1143327 1173702 1090733 similar to Fructose Derivate 4431981 661012.4 17172527 2281061 522953.9 11176904 13624506 829642.3 11315483 61534.18 7924131 289264.1 403728 5237350 1884414 380896.5 13600015 7135018 662693.6 182672 664206.9 568623.7 5367671 8935357 67086.77 574315 276866.3 780.861 31994.6 6148148 6527661 6182635 7940959 5295625 4892722 5395138 4912706 4533559 4682686 4980271 386324.2 4104650 669837.3 7240552 2233174 656926.5 945573 9982646 12240507 1459145 603927 3259032 50885.12 50560.97 26877.74 62072.08 558512 785174.6 113216.3 253307 365564.3 91109.26 274607.3 3785291 9427629 55034.07 1552300 356876.7 68177.31 1661749 5394026 4952806 1612649 4723242 4508732 1491286 3878365 4399640 1478749 4856965 similar to Lumichrome (2MeOX) 88807 100619.8 80140 78401.9 130889.2 92136.11 90223.79 76199.81 73729.66 92041.15 68724.72 100247.3 90539.82 65910.8 71492.53 84244.37 71720.17 71313.08 60204 79059.19 79867.96 72809.55 60887.76 62233.85 72843.78 90187 111424 2497.594 1199.855 220003 123214 144067.4 94211.86 78844 71515 65996.72 63213 59468.15 63507 54868.09 66029.64 59718.81 54949 68444.79 56446.79 59653.91 49642.28 67107.74 67328.73 48642.75 62855.85 54089.6 48839.32 61625.21 65112.07 56315 49862 59972.88 63142.8 61825.88 57748.15 62842.59 66767.96 52150.81 51281.71 53742.84 51583 891.6786 2236.059 87997.55 52999.48 56748.35 72686.63 58447 50023.75 54592.7 53669.62 50703.64 52117 50298 similar to Pentasiloxane, dodecamethyl 37233.94 42156 40992.13 48598 48179.58 41512 61654.43 49442.66 39301.77 48521 41068 66780.25 51737.62 46691.02 42482.97 53367 46302 44249.35 45814 43249 44374 43138 61619.3 40477 69953 68811 92327.81 49513.86 111663 210949.7 60217.21 63606.31 36161.65 46587.94 39165.52 47807.56 45210.78 54515.63 64494 57404.69 49974 46433 51500 45720.3 52236.21 52716.89 44849 48448 47145.89 54849.93 41800 59096.07 59137 71038.17 86643 82853.29 50543 59642 108398 73973 65804 67351.53 86070.96 62668.85 70685.51 116788 65245 181253 166819 59567 55493.17 54327.65 34409.47 71284 39259.45 80424 65145.95 52909 62753 55877.83 Succinic acid (2TMS) 29680089 23431475 29361108 28685658 25534731 26617092 26843982 29018228 26254065 24458808 26620825 18685153 23314405 24480447 26069590 24125607 26160812 24921043 25231432 20741734 27553913 26081565 23009661 27386180 19092280 25210975 16408041 1816.871 3537.13 31831820 32020082 30660672 29926017 29304590 28795987 29335048 28250311 26905981 27401300 26959614 21699144 24698010 26482255 25478731 25207321 27636791 26780889 24166317 22926376 31254181 26217080 22390327 15966904 17966843 18979256 21746422 19032776 29690282 11302718 16229418 18344442 23666295 23029101 21013406 22342364 17012653 22601953 1425.571 7658.193 24641718 27942059 27755376 23805570 26724474 26511981 23394606 26013244 26375333 22753796 26004772 Succinic-acid_methylester_1TMS 5157803 3178255 10394068 4468920 3736929 5219540 7178690 2704784 5469052 1280777 5744408 774729.3 3581254 5074000 4566579 1805810 8156432 5585424 180679 244201 2882860 151817 4716144 1554068 838348.4 2555296 792658.6 4631.282 1106.829 11012709 8793421 7721650 7502358 6528306 5867455 610478 5454003 5273448 818152 5095187 1205325 4046073 2989309 3283920 3386816 2661081 209004 283623 7205386 5980651 2533222 2304283 709844.2 706992.6 654935.9 1808164 1887852 2929224 797547.7 43756 1009502 533743.8 1602574 244122 3966950 168266 262535 1172.527 4302.82 3347924 5216335 5135660 2941518 4841867 4663552 2660187 4239039 4526621 360073 4410964 Tetradecanoic acid (1TMS) 11520003 1005438 4808868 3803540 1067224 1192067 2408463 2692572 3378244 1639588 1037827 882657.7 3331567 4852650 6287887 1122394 3903711 3278086 3786315 1012825 3541941 2439436 2499664 1442203 1793944 3379687 921004 1714.564 36964.04 8171683 6763653 6418527 5955729 5059254 4719078 6019055 4198387 4111820 4049931 4065485 1724728 840207 1910768 1419558 3255826 1421111 3227039 2533999 2642170 6583599 1537770 1644110 1732385 1344909 1036142 2075530 1854023 4259913 1068886 794585 865596 929517 948130 1177597 2356802 1493073 1136148 29913.68 54231 2433246 4150781 4648458 2120754 3756693 3649951 2008833 3563065 3707307 2065694 3549855 Trehalose, alpha,alpha'-, D- (8TMS) 31063389 5015003 116082783 9653018 23520179 866190.4 44407227 18843693 68825358 95480108 2127641 34219583 91516984 17399255 134571952 44010365 97242348 8203525 11595666 99263512 41156510 19091973 55645936 42304594 75762033 12304568 92856418 1851.617 324347.3 139872727 17225561 133181510 32232410 126278705 20928956 20903325 120764312 14731336 118729782 12985136 107957294 1423084 75140983 54749235 90050729 52142212 102284820 94576070 122369744 90468403 50302754 119393809 86989985 24801713 71540429 96356694 91551241 77706139 17060507 59838313 4696317 66316296 45006383 59752520 74701112 69062323 23356766 1391274 391146.1 19040417 17197824 65660635 93443979 11828459 70579977 6208536 64209583 105331866 95275940 69297043 Tridecane, n- 309694.9 325348 285892 301686 310794 273092 250191 254864 255874 256173 258400 243161 267779 267771 248546 238663 228146 231813 228182 176079.5 247795 205149 223473.9 204713 215394 212203 172141.4 6948.689 2222.115 503000 388033 323666 298287 266635 239898 196522.8 213817 210747 216745 197245 203590 198897 185969 186115 184844 170476 176511 188689 186339 1125083 172305 205238 178291 194379 202223 178858 192752 582835 184836 187157 189964 195691 190079 189058 186887 172014 178055 2332.178 956.9707 240771 188967 176223 183786 167073 156015 174390 153181 156898 167016 159495 Tryptamine, 5-hydroxy- (3TMS) 24968236 4675769 14025478 14304397 6818255 7565358 6491816 18934225 7865664 14093427 6530629 6938404 12387243 5572831 16245439 3743623 8099166 3947137 13547562 6220699 9752145 16378705 3351680 3805961 11007988 13897503 7122783 3939.494 2533.902 12823419 11037663 10716468 10284876 9577698 8174328 7829918 8122786 7248714 7489629 7300099 11184398 6354868 4944626 4468801 10233879 4782894 14574908 5648395 7940884 18123666 4643761 7253067 11088432 12973142 10543677 8490861 9370511 14258537 4166286 6696242 3781603 3870198 3434731 5872877 5908369 15509498 7357240 448.6839 3841.47 7758302 7701157 7768227 6720576 7340904 7101955 5543330 6610077 6914021 5569557 6525225 Uracil (2TMS) 2174222 714443.5 3000004 1985919 762687 3708219 6462487 854728 1770390 596680 2084510 772190 1620629 4169094 1777271 854912 3380395 3379023 1613267 895090 1550173 1027979 1280034 4026595 568500 2511099 1250738 1547.057 12534.36 3900577 3651343 3696046 3444476 3033109 2913089 3266164 2941886 3032988 2995315 2711802 1014251 2412450 4373042 2953407 1579472 1990909 1586513 1687813 2863232 1537239 1487884 1606749 608817 778686 744567 1029325 5330833 1621463 814394 1126623 1087359 958965.1 750478 1708773 2476135 761171 1470772 1815.792 17165.66 1527470 2548315 2580336 1061021 2785672 2765803 1771714 2914310 2815024 1855642 2974516 Urea (2TMS) 724718 2612834 563971.5 939824 3060726 1143477 866026.6 684643.7 714768.7 970679.4 1688013 812303.6 704895 755611 708471 781592 891226.7 530226 781013.3 717573.3 799084 543000.1 769041 834020 687873.2 796692.5 658424 3181.549 1121.314 531819.3 389892.1 548018.5 452867.6 464075.1 558760.2 496564 467730 436648.6 351459.2 405574.9 910041 1375627 643439 985561 965990 616054 920281.7 618084 586029.7 475168.2 534980 610456 722729.8 633920 723775.7 589087 783999 704728.2 267550.7 783142 1888798 764340 778850 664324 710181 654208.4 614285 839.4003 980.8717 700286.5 457887.2 436449 594137.2 455228.7 477280 495515.2 543004.6 460029 552005.8 499025.3 Valine (1TMS) 99808.18 81205 523751 33585.68 53584.4 373738 130319 12634.35 274957 3099.17 443941 38118 4446.224 629965 20882.2 8998.405 347569 535685 7928.88 175126 6606.265 7765.581 314265 64576 721.4771 9720.796 204521 543.6567 6389.834 676569 430937.7 474796 417479 350557 280584 295267 281035 290892 270737 303866.2 306963 297422 17008.79 59109 26107.12 19669.62 18563.6 660488 144666 31375 15487.56 356992 1864.363 4651.2 2955.231 11071.7 3084.231 15100.97 82890 55159 50131.77 7594.525 14143.8 469354 213376 1887.561 419374 747.6514 1094.76 128137 309120 302357 105345 317960 296728 138528 271442 321428 132757 296596 Xanthine (3TMS) 604597 50255.59 602710 79328.03 40817.21 785900 2627985 80357.45 251828 41390.82 280690.4 123695 126128 463667.5 273915.3 121101 349330.8 429928.2 155024 137645 163654.9 79213.26 299962.9 1250806 35235.75 139099.1 189174 913.6469 277.9658 847171 813357.8 667248.2 666547.8 505419.1 452317 532226.1 435254 407471.6 434576.1 455538.4 129449.4 288787.7 433996.4 806643.5 61806.37 384608.5 48884.44 234009.1 287331.7 264056 363236.4 134675.1 34907.9 35473.37 30018.16 25747.72 195460 155061 89552 70825 66473 96484 65401.76 137308.8 274134.8 49595.41 67772.99 220234.7 133.1405 182488.2 408621.8 356455 187247 387912.8 337420.3 162566 359000.8 342374.2 176382 360755 metabolite_name AlignID tmean FoundIn MatchFactor DB.Id CAS Formula Acetic acid, aminooxy- (3TMS) 16 5.3167 80 65.66 290 C11H29NO3Si3 Alanyl-alanine (1TMS) 21 5.4361 80 69.63 454 C9H20N2O3Si Butyro-1,4-lactam (1TMS) 34 5.7611 80 89.86 63 14468-90-7 C7H15NOSi Carbodiimide (2TMS) 41 5.8531 80 98.45 10 1000-70-0 C7H18N2Si2 Pyruvic acid (1MEOX) (1TMS) 69 6.3755 80 71.85 21 55493-92-0 C7H15NO3Si Propane-1,2-diol (2TMS) 73 6.4999 80 98.28 3 17887-27-3 C9H24O2Si2 similar to Pentasiloxane, dodecamethyl 76 6.603 80 94.14 129 similar to Lumichrome (2MeOX) 79 6.6631 80 86.71 259 Limonene, (+/-)- 93 6.8826 80 88.77 45 138-86-3 C10H16 Siloxane 102 7.0583 80 90.25 20 Pyridine, 2-hydroxy- (1TMS) 107 7.1857 80 98.01 27 C8H13NOSi Glucopyranose [-H20] (4TMS) 108 7.2166 80 89.83 887 C18H44O6Si4 Tridecane, n- 116 7.4159 80 97.89 199 629-50-5 C13H28 Propane-1,3-diol (2TMS) 117 7.3974 80 87.74 22 17887-80-8 C9H24O2Si2 Lactic acid (2TMS) 122 7.4859 80 98.02 25 17596-96-2 C9H22O3Si2 Hexanoic acid (1TMS) 129 7.7474 80 94.81 30 14246-15-2 C9H20O2Si Glycolic acid (2TMS) 130 7.7493 80 91 31 33581-77-0 C8H20O3Si2 Valine (1TMS) 139 7.9696 80 99.65 37 7480-78-6 C8H19NO2Si Butylamine_2TMS 141 8.0282 80 98.11 44 Sarcosine (2TMS) 146 8.1358 80 99.74 56 7364-43-4 C9H23NO2Si2 Hydroxylamine (3TMS) 154 8.3103 80 96.38 41 21023-20-1 C9H27NOSi3 Methionine (1TMS) 157 8.4001 80 94.37 345 C8H19NO2SSi similar to Cyclopentasiloxane, decamethyl 165 8.5322 80 98.84 53 Isovaleric acid, 2-oxo- (1MEOX) (1TMS) BP 167 8.5933 80 88.07 122 C9H19NO3Si Pyridine, 3-hydroxy- (1TMS) 174 8.6953 80 96.99 62 41571-88-4 C8H13NOSi Butanoic acid, 3-hydroxy- (2TMS) 183 8.9129 80 87.51 85 55133-94-3 C10H24O3Si2 Hexanoic acid, 2-ethyl- (1TMS) 191 8.9794 80 88.32 83 209981-27-1 C11H24O2Si Phosphoric acid monomethyl ester (2TMS) 194 9.1339 80 84.09 108 18291-81-1 C7H21O4PSi2 3-Methyl-2-oxopentanoic-acid_1_1MeOX_1TMS 199 9.1632 80 94.13 106 Succinic-acid_methylester_1TMS 200 9.149 80 95.17 99 3-Methyl-2-oxopentanoic-acid_2_1MeOX_1TMS 207 9.4265 80 88.71 114 Isocaproic acid, 2-oxo- (1MEOX) (1TMS) MP 215 9.5919 80 87.32 168 C10H21NO3Si Norvaline, DL- (2TMS) 216 9.6022 80 99.37 153 7364-45-6 C11H27NO2Si2 Butanoic acid, 4-hydroxy- (2TMS) 231 9.855 80 84.24 154 55133-95-4 C10H24O3Si2 Histamine (2TMS) 236 9.9265 80 90.65 637 C11H25N3Si2 Pentadecane, n- 242 10.046 80 98.48 474 629-62-9 C15H32 Serine (2TMS) 253 10.1271 80 93.25 174 C9H23NO3Si2 Urea (2TMS) 255 10.135 80 90.05 163 C7H20N2OSi2 Tryptamine, 5-hydroxy- (3TMS) 263 10.2013 80 99.36 1834 C19H36N2OSi3 Phosphoric acid (3TMS) 264 10.2239 80 87.45 185 10497-05-9 C9H27O4PSi3 Isoleucine (2TMS) 276 10.4946 80 98.49 218 7483-92-3 C12H29NO2Si2 Aminomalonic acid (2TMS) 277 10.5155 80 92.52 226 similar to Cyclohexasiloxane, dodecamethyl 278 10.5318 80 99.18 206 Succinic acid (2TMS) 290 10.7406 80 92.13 240 40309-57-7 C10H22O4Si2 Glyceric acid (3TMS) 296 10.8433 80 79.91 250 38191-87-6 C12H30O4Si3 Uracil (2TMS) 302 10.9943 80 91.66 258 10457-14-4 C10H20N2O2Si2 Fumaric acid (2TMS) 307 11.1096 80 95.71 268 17962-03-7 C10H20O4Si2 Alanine (3TMS) 314 11.2063 80 95.86 281 C12H31NO2Si3 Nonanoic acid (1TMS) 316 11.2474 80 94.09 282 82326-11-2 C12H26O2Si Alanine, beta- (3TMS) 355 11.8795 80 88.7 371 55255-77-1 C12H31NO2Si3 Malic acid, 2-methyl- (3TMS) 381 12.2559 80 69.13 445 Glutamine, DL- (3TMS) 387 12.3267 80 92.52 904 C14H34N2O3Si3 Malic acid (3TMS) 393 12.3914 80 92.99 462 38166-11-9 C13H30O5Si3 Galactose_1_5TMS 405 12.5184 80 90.93 992 Nicotinamide (1TMS) 413 12.5073 80 94.58 477 C9H14N2OSi 1-Pyrroline-3-hydroxy-5-carboxylic-acid_2TMS 439 12.8021 80 99.83 503 Butanoic acid, 4-amino- (3TMS) 441 12.8311 80 96.85 516 39508-23-1 C13H33NO2Si3 Glutamic acid (2TMS) 442 12.8696 80 95.31 533 C11H25NO4Si2 similar to Ditertbutylphenol (1TMS) 448 12.9691 80 96.59 543 Glutaric acid, 2-hydroxy- (3TMS) 459 13.1699 80 98.95 590 55530-62-6 C14H32O5Si3 Glutaric acid, 2-oxo- (1MEOX) (2TMS) MP 462 13.1998 80 88.6 585 60022-87-9 C12H25NO5Si2 Lactic acid, 3-phenyl- (2TMS) 469 13.333 80 92.46 593 C15H26O3Si2 Phenylpyruvic acid (1MEOX) (1TMS) MP 471 13.3883 80 95.83 610 55494-13-8 C13H19NO3Si Glutamic acid (3TMS) 480 13.5663 80 95.61 643 15985-07-6 C14H33NO4Si3 Isoascorbic acid (4TMS) 482 13.5734 80 86.14 1267 C18H40O6Si4 Phenylalanine (2TMS) 489 13.7193 80 95.3 659 7364-51-4 C15H27NO2Si2 Benzoic acid, 4-hydroxy- (2TMS) 491 13.7297 80 88.7 661 2078-13-9 C13H22O3Si2 Pyrophosphate (4TMS) 501 13.8765 80 96.66 732 18395-45-4 C12H36O7P2Si4 Dodecanoic acid (1TMS) 505 13.8935 80 88.4 695 55520-95-1 C15H32O2Si Rhamnose (1MEOX) (4TMS) MP 539 14.3098 80 98.45 800 C19H47NO5Si4 Lactulose_8TMS 554 14.564 80 89.07 1903 Putrescine (4TMS) 558 14.5795 80 98.46 844 39772-63-9 C16H44N2Si4 Orotic acid (3TMS) 560 14.5929 80 92.11 863 C14H28N2O4Si3 Glycerol-3-phosphate (4TMS) 564 14.6646 80 86.97 885 C15H41O6PSi4 Lyxonic acid (5TMS) 580 14.7759 80 88.71 908 C20H50O6Si5 Glyceric acid-2-phosphate (4TMS) 581 14.8025 80 79.42 931 C15H39O7PSi4 similar to Fructose Derivate 596 15.0299 80 91.99 961 C21H52O6Si5 Glyceric acid-3-phosphate (4TMS) 600 15.0181 80 89.28 960 C15H39O7PSi4 Fructose, D- (5TMS) 603 15.1142 80 97.33 1052 C21H52O6Si5 Citric acid (4TMS) 604 15.1194 80 96.31 975 C18H40O7Si4 Citric acid, 2-methyl- (4TMS) BP 622 15.3486 80 67.85 1020 C19H42O7Si4 Tetradecanoic acid (1TMS) 629 15.4516 80 89.78 1046 C17H36O2Si Galactose (1MEOX) (5TMS) MP 635 15.6707 80 85.52 1106 C22H55NO6Si5 Glucopyranose, D- (5TMS) 644 15.6565 80 95.82 1138 C21H52O6Si5 Gluconic acid-1,5-lactone (4TMS) 646 15.6662 80 81.13 1141 C18H42O6Si4 Lactic acid, 3-(4-hydroxyphenyl)- (3TMS) 649 15.7797 80 98.75 1154 C18H34O4Si3 Galactose, 2-amino-2-deoxy-, D- (1MEOX) (5TMS) 652 15.9559 80 70.93 1239 C19H48N2O5Si4 Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP 656 15.8283 80 96.84 1171 C16H27NO4Si2 Nonadecane 659 15.8744 80 99.33 1159 629-92-5 C19H40 Saccharic acid (6TMS) 695 16.4147 80 89.86 1339 C24H58O8Si6 Xanthine (3TMS) 709 16.6499 80 90.04 1347 C14H28N4O2Si3 Hexadecenoic-acid_2_1TMS 713 16.7287 80 93.46 1376 Hexadecanoic acid (1TMS) 724 16.8541 80 89.53 1391 C19H40O2Si Cysteinyl-glycine (3TMS) 726 16.8767 80 91.03 1398 C14H34N2O3SSi3 Glucosamine, N-acetyl- (1MEOX) (4TMS) 736 16.974 80 83.86 1425 C21H51N2O9PSi4 Glyceric acid-1,3-diphosphate (5TMS) 760 17.3653 80 74.45 1946 C18H48O10P2Si5 Octadecenoic acid, 9-(E)- (1TMS) 762 17.4323 80 88.74 1607 C21H42O2Si Octacosane, n- 778 17.6438 79 97.3 2090 630-02-4 C28H58 Eicosane, n- 798 17.9049 80 99.24 1330 112-95-8 C20H42 Mannitol (6TMS) 812 18.135 80 84.8 1208 C24H62O6Si6 Glucose-6-phosphate (6TMS) 826 18.38 80 87.83 1735 C24H61O9PSi6 Mannose-6-phosphate (1MEOX) (6TMS) BP 829 18.4298 80 80.88 1691 C25H64NO9PSi6 Glucose-6-phosphate (1MEOX) (6TMS) BP 847 18.6432 80 86.84 1700 C25H64NO9PSi6 Heneicosane, n- 855 18.7028 80 98.68 1463 629-94-7 C21H44 Fructose-1,6-diphosphate (1MEOX) (7TMS) MP 857 18.7643 80 86.23 1985 C28H73NO12P2Si7 Gluconic acid-6-phosphate (7TMS) 874 19.0694 80 87.31 1772 28176-77-4 C27H69O10PSi7 Eicosanoic acid (1TMS) 885 19.3163 79 83.8 1778 C23H48O2Si Kestose, 6- (11TMS) 903 19.828 80 97.68 2478 C51H120O16Si11 6-deoxy-Mannopyranose_4TMS 910 19.9719 80 94.73 653 beta-Galactopyranosyl-1,3-arabinose, D- (1MEOX) (7TMS) 928 20.4908 80 95.55 1832 C33H79NO10Si7 Trehalose, alpha,alpha'-, D- (8TMS) 944 20.8474 80 87.99 2011 C36H86O11Si8 Lactose_1_xTMS 954 20.834 80 82.13 1962 Arabinoheptulosonic acid enol, 3-deoxy- (5TMS) BP 955 20.8373 80 74.02 1262 C22H52O7Si5 Adenosine, 5-methylthio- (3TMS) 967 21.3331 80 92.28 2091 C20H39N5O3SSi3