Metabolite Name BLS001A BLS001A_2 BLS001A_3 BLS002A BLS002A_2 BLS002A_3 BLS003A BLS003A_2 BLS003A_3 BLS010A BLS010A_2 BLS010A_3 Retention Index Moverz Quant Local ID PubChem CID KEGG ID mass spectrum Factors Milk fraction:fat Milk fraction:skim Milk fraction:whole Milk fraction:fat Milk fraction:skim Milk fraction:whole Milk fraction:fat Milk fraction:skim Milk fraction:whole Milk fraction:fat Milk fraction:skim Milk fraction:whole 100.9178 133533 255792 306100 100777 303837 288751 195288 305235 266558 269242 271738 257186 0.92 100.9178 100.9973 131825 289246 256646 104744 295876 306486 144298 326276 316556 294271 301180 305615 0.77 100.9973 101.0240 43600000 75200000 79400000 35800000 77200000 76900000 43900000 97300000 94500000 82700000 85900000 86400000 1.84 101.0240 101.0506 140765 271117 277039 123502 282706 267957 211796 358561 363279 259432 299530 273742 0.79 101.0506 101.1295_R1 126763 285255 303624 104861 327031 309729 228333 384871 373396 319780 338524 362160 0.91 101.1295 101.1295_R2 81771 251634 221235 77738 209002 161066 28778 278997 315196 165066 222211 212536 1.23 101.1295 102.0274_R1 1972222 3759634 3478514 1717047 3550635 3634757 2075946 4328789 4497169 3616214 3972914 4172968 0.71 102.0274 102.0274_R2 280664 676578 679547 248322 589718 717259 194814 1021702 798552 693857 805828 756017 2.09 102.0274 103.0276 367286 496825 660384 318835 719115 566871 383343 773850 845621 583806 608669 750029 0.78 103.0276 103.0670 7521 15859 16850 0 10694 0 5554 16907 14453 13478 20317 16977 2.28 103.0670 104.0431 107050 303050 315315 39936 119780 127834 57678 408131 326657 249651 273750 311712 2.27 104.0431 107.0487 140163 461863 465620 93002 459698 464549 22282 127137 98807 663415 809185 927452 8.53 107.0487 107.0489 715695 594284 528009 617294 602792 610314 682195 490215 663620 637353 524731 493008 10.01 107.0489 108.9017 6958072 19400000 20000000 6177367 20800000 21000000 5104041 19700000 17800000 11600000 12900000 13800000 0.69 108.9017 110.8989 5171515 15000000 14900000 4522332 16300000 16400000 3813611 15300000 13600000 8936255 9667451 10500000 0.69 110.8989 111.0085_R1 60300000 107000000 112000000 37600000 112000000 104000000 31900000 101000000 86300000 76900000 84600000 83800000 1.83 111.0085 111.0085_R2 2670574 5214340 5457046 1409687 4644854 5208906 993620 3925340 3438874 4249358 4454938 4210142 2.44 111.0085 111.0196 202487 438996 393978 279662 378419 413829 102971 341820 301840 229323 245229 212307 2.76 111.0196 111.0197_R1 790948 1878271 1725426 452375 1855793 1747775 372327 1625299 1340680 3025663 3135943 3254825 1.13 111.0197 111.0197_R2 833371 782903 811647 469499 1917624 599908 372327 1732135 1369305 859213 3169828 3425262 0.91 111.0197 112.0401 287592 553860 634586 239272 676182 594974 253121 765839 671458 388821 418255 519390 0.94 112.0401 112.8963 1025545 2976178 2923296 888362 3104930 3363181 743128 2976754 2553675 1682076 1893294 2070163 0.63 112.8963 113.0241 28800000 54600000 55000000 22800000 52800000 51600000 26300000 71300000 65400000 59900000 64700000 62400000 1.26 113.0241 113.1489 104926 227019 240227 51737 242945 231860 89137 353824 331177 226662 253559 248623 0.96 113.1489 114.0194_R1 209448 457712 517987 227015 564461 549810 210329 755633 565968 797025 953522 964022 5.99 114.0194 114.0194_R2 1018736 1169152 1095282 1057781 1125315 1171922 945680 1264933 1155481 1005539 936124 980774 8.45 114.0194 114.0557 31940 44634 44806 32165 34992 49237 18459 48141 42194 45740 47105 49981 1.14 114.0557 114.9882 2181403 3874017 4379073 1589279 4551330 4407323 1451098 5869552 5389738 4174202 4825344 4869896 0.66 114.9882 115.0398 953611 3092901 3041806 2907768 2104089 3749155 1588045 3667003 2961063 3245830 3299046 2865229 3.45 115.0398 115.0763 2845 8346 15171 0 7426 8816 0 6981 5181 7958 10057 14105 7.41 115.0763 117.0191 1696230 5120770 5254493 890194 4410634 4394286 1030925 3911038 3332765 4428146 5087214 4723107 1.02 117.0191 117.0555_R1 846215 2429912 2463825 306074 1454304 1457965 321456 2604130 1932560 1898328 2229683 2242973 5.89 117.0555 117.0555_R2 830275 819573 781619 614968 484831 476300 504889 918875 713430 557706 652972 618054 3.96 117.0555 117.1505 96699 96410 27568 225219 42372 40367 44036 116418 142599 78555 62170 56974 2.26 117.1505 118.0225 95295 281516 276631 60565 299075 282118 46929 207016 238337 272970 304148 293653 1.06 118.0225 118.0589 52347 51157 43238 37049 35973 33819 36330 66693 44647 43213 41826 37122 3.95 118.0589 118.9658 247900 247106 229648 170100 271525 271660 259662 190395 239596 197320 235004 215956 0.63 118.9658 119.0348_R1 16600000 34400000 36500000 13000000 32100000 32100000 14900000 43400000 39400000 38500000 39500000 41300000 0.99 119.0348 119.0348_R2 17400000 34400000 36500000 14300000 32100000 32100000 15600000 43400000 39400000 38500000 39500000 41300000 0.81 119.0348 119.0499 3065852 2753776 2404800 3000961 2919884 2541555 2966662 2332650 2924679 2751716 2530517 2145435 10.00 119.0499 121.0291 706272 321852 396907 341449 362261 427367 297603 340246 333955 320092 340792 259858 9.54 121.0291 121.0391 161891 350954 326765 170996 318240 338351 196059 468397 414142 391407 370987 430212 0.83 121.0391 121.0795 61385 47221 55598 72233 60020 52021 65347 32527 58513 28295 28352 38647 2.20 121.0795 123.0562 289951 370917 519002 208773 247777 354452 193348 539852 449794 177105 76836 170025 1.62 123.0562 124.0154 262704 473913 500642 296392 437257 436600 194463 753536 614476 599331 593107 617714 1.73 124.0154 124.9642 193718 628756 457591 158866 492991 452413 0 94237 100718 1226941 1189033 1226493 0.80 124.9642 124.9907_R1 229074 687591 706441 108652 354373 168783 59027 105615 145555 249074 274570 190254 0.97 124.9907 124.9907_R2 125431 325090 270259 252608 433449 333859 143338 109457 145555 249074 274570 190254 0.72 124.9907 126.8808 343082 392403 445283 329727 549180 463678 423055 442729 509124 590311 478655 579082 0.57 126.8808 126.9048 2884674 6824248 6490543 2154209 7003186 6801158 716219 2089385 2291059 7470554 7970352 7498228 0.77 126.9048 127.0399 1939280 3877610 4298243 1669107 4941934 4476402 1810061 4650825 4538422 4350135 4939570 5205716 0.70 127.0399 127.0763 873688 974535 951783 310573 576200 634251 285340 1110185 735926 928178 1079467 783509 8.74 127.0763 128.8779 215596 223382 278724 190514 292692 297623 226015 291484 280290 356988 304545 394522 0.58 128.8779 129.0192_R1 13400000 26500000 27300000 6092386 23900000 26100000 3846442 17700000 15100000 20500000 21900000 21300000 2.58 129.0192 129.0192_R2 13600000 13300000 13800000 5029286 13000000 13500000 4307770 17600000 10800000 10100000 11300000 10400000 1.90 129.0192 129.0192_R3 13600000 13300000 13800000 5029286 13000000 13000000 4307770 17600000 10800000 10100000 10800000 10000000 2.05 129.0192 129.0555 1648396 4917481 4925794 648272 2273083 2307237 339286 4298500 3260260 4320666 5162138 4910224 7.35 129.0555 129.0935 0 5977 5034 0 0 0 0 6376 4639 6028 8250 7717 6.78 129.0935 129.1716 57903 114101 108650 20026 67521 81993 6211 57015 68891 76819 92604 62906 2.44 129.1716 129.2081 5632 16017 17052 0 4674 4629 0 18226 8196 15253 17816 10557 7.38 129.2081 130.0144 187270 690152 705592 194293 592237 577028 165125 958261 733208 785263 1000636 944837 2.11 130.0144 130.0225 505972 851270 842255 334394 901140 851150 264572 843701 746337 723506 647977 594875 1.80 130.0225 130.0507_R1 369732 1037747 923768 305156 960489 984108 227803 1544928 1258819 705324 764305 782483 2.12 130.0507 130.0507_R2 404273 1025280 927561 308578 960075 1022718 232501 1591080 1262240 754861 766496 783160 1.97 130.0507 130.0661 14901 75668 76166 5594 83254 70826 4571 68542 45504 154667 182384 198350 10.53 130.0661 130.9653 459673 515361 568722 399293 578038 544269 570978 419977 443767 431246 464368 501716 0.62 130.9653 130.9835 2739377 5207470 5717391 2237570 6153488 6078651 1985548 7903331 7134137 5463569 6477913 6380630 0.62 130.9835 130.9984 872321 1641389 1672670 523685 1495121 1501220 489594 1410835 1288401 1051334 1195211 1123834 1.83 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