metabolite_name V-11 V-12 V-21 V-22 M-11 M-12 M-21 M-22 W-11 W-12 W-21 W-22 RI-11 RI-12 RI-21 RI-22 RF-11 RF-12 RF-21 RF-22 ML-11 ML-12 ML-21 ML-22 VC-11 VC-12 VC-21 VC-22 MC-11 MC-12 MC-21 MC-22 WC-11 WC-12 WC-21 WC-22 RIC-11 RIC-12 RIC-21 RIC-22 RFC-11 RFC-12 RFC-21 RFC-22 MLC-11 MLC-12 MLC-21 MLC-22 1-linoleoylglycerol (1-monolinolein) 3.9356 2.4285 0.9185 3.6059 1.1342 0.2158 0.5949 0.5346 0.7547 0.4922 0.8593 1.2136 0.2158 0.2158 0.8688 1.4741 0.8171 1.3282 1.3372 1.1162 0.2158 0.2158 2.0014 1.1320 1.7220 0.2158 0.4825 0.7659 0.8590 0.2158 0.2732 0.7516 0.8658 1.4875 1.0815 2.2562 0.2158 0.2158 1.3752 0.6244 0.2158 0.2684 1.4535 0.4613 1.1442 0.4381 2.1791 0.2158 1-oleoylglycerophosphoglycerol* 3.1000 1.7802 0.3557 0.9440 1.6010 0.2407 0.8286 1.1243 0.5052 0.3231 0.3399 0.5383 0.2534 0.3093 0.7623 1.2334 0.8856 1.8097 1.1419 1.0560 0.2407 0.2407 0.5992 0.5073 4.4994 1.1144 1.5207 0.8271 2.0447 0.6856 1.5935 3.8197 1.1250 3.5124 1.7790 1.8203 0.2407 0.2407 1.5014 0.7556 0.3824 0.4022 1.5375 0.7366 3.0666 0.7850 1.8583 0.6992 1-palmitoylglycerophosphate 16.4568 8.4542 2.1445 7.4780 3.0782 0.3577 0.5704 1.3571 2.1802 1.0682 1.7818 1.9227 0.2640 0.9725 1.1514 2.1459 1.0000 3.0985 0.9714 1.1141 0.5700 0.2597 1.0286 0.8753 3.9318 0.9113 1.1291 0.9647 2.7840 0.5528 0.7667 0.4496 1.3704 5.9587 1.5318 3.1717 0.5569 0.8269 0.6407 0.7522 0.3649 0.8248 0.8557 0.4316 1.7018 0.6617 0.6292 0.2597 1-palmitoylglycerophosphoethanolamine 7.1918 4.4145 0.8811 3.7540 1.3212 0.3913 1.0509 0.9757 2.0594 1.0360 1.7837 2.1147 0.8496 0.8979 1.5396 2.2241 1.6311 1.5733 3.0130 1.2621 0.4834 0.3913 0.6705 0.6519 4.5985 0.5491 0.7683 0.9106 1.1157 0.3913 0.9400 2.8914 1.7288 3.1188 1.0000 2.7084 0.6490 0.6306 0.7054 0.8417 0.5431 0.9640 1.1601 0.4134 0.9222 0.4609 0.7630 0.3913 1-palmitoylglycerophosphoglycerol* 6.1431 3.1928 0.6524 1.6551 1.8731 0.2118 0.9256 0.7735 1.2422 0.8890 0.9998 1.2687 0.4782 0.8993 0.9875 1.7894 2.1460 3.3276 2.0086 1.0002 0.2307 0.3065 0.4713 0.3831 4.9370 1.1007 0.7406 1.1384 2.0581 0.4813 0.7656 1.4626 3.1875 4.8039 1.4740 2.5233 0.7884 0.6917 1.5415 0.8217 0.7583 0.7628 1.8231 0.4803 1.9035 0.8081 1.6017 0.1785 1-palmitoylglycerophosphoinositol* 33.3004 9.8728 2.2253 12.3651 3.2199 0.2802 0.6318 0.8292 1.6108 1.0473 1.5082 3.1651 0.3099 0.9527 1.1628 1.1438 1.1711 2.3558 1.2309 0.8796 0.6377 0.1410 1.0230 0.5999 2.5621 0.4635 0.4744 0.9770 0.9254 0.1410 0.4573 0.5747 1.1047 2.8053 1.0659 2.2710 0.3213 0.3337 1.3503 0.8026 0.4114 0.7450 1.4088 0.2182 1.3995 0.4405 0.8194 0.1410 13-HODE + 9-HODE 12.7369 3.7796 1.4867 7.1304 0.9304 1.0696 1.4332 0.8800 0.8868 1.4277 1.1731 2.2834 2.0793 0.8975 1.0289 1.9464 2.7049 1.9398 2.1908 1.1762 0.6196 0.9045 0.9034 0.7993 1.6056 1.3374 0.5945 0.8678 0.5411 0.3642 0.4547 0.4359 2.2367 0.8392 0.8551 0.9711 1.5933 1.3490 1.1769 0.7077 0.8189 0.7669 1.5476 0.6314 0.6910 0.6767 1.7006 0.3175 2-hydroxydecanoate 1.1235 0.5506 0.3311 0.8735 1.0324 0.8523 0.9477 0.3311 0.3311 0.3311 0.5570 0.4016 2.0980 0.5051 3.3802 0.5976 1.0000 0.5189 0.8000 0.9083 0.5821 0.5342 3.5338 0.5469 1.8386 2.5081 1.3463 1.7870 0.6504 0.8265 1.0961 1.0086 0.3311 0.3311 0.3311 0.3311 3.2228 0.3955 0.9914 1.0619 1.0348 2.5200 1.2124 1.2581 0.3311 2.0476 0.3311 1.0302 2-hydroxypalmitate 21.5147 2.9084 0.6731 5.7749 2.0224 0.6009 0.8963 0.5924 1.0252 0.7299 1.1421 1.3494 0.7994 0.8073 1.0174 1.6647 2.0505 2.4808 1.9817 1.5123 0.8216 0.5916 0.5511 0.5556 11.4187 2.6411 1.4142 1.4452 2.7323 0.7378 0.9397 0.9392 3.2144 4.7871 0.8188 1.8697 0.9748 0.7922 0.9826 0.7360 0.6521 0.8496 1.6330 0.4884 4.0164 0.6931 1.7940 0.5975 2-isopropylmalate 1.5030 1.1174 0.8083 2.9902 1.0211 0.5915 0.1886 0.1886 0.3055 0.4676 0.4177 0.4497 0.8655 0.3270 1.3051 2.9429 1.3459 3.9379 2.4225 2.5454 0.2856 0.3445 0.4451 1.3224 0.9789 1.2761 0.5600 1.1783 1.1608 0.5205 0.2741 0.5376 1.2055 1.9215 1.0729 1.1826 1.2235 0.4707 0.8857 1.2147 0.5630 0.8951 1.0000 0.5727 2.0533 1.4691 1.5269 0.5672 2-myristoylglycerol (2-monomyristin) 1.8206 2.3699 0.1163 0.6775 2.1086 0.1163 0.2017 1.7228 2.4785 1.7504 1.8687 1.3596 0.1163 0.9724 0.9258 1.0096 0.3597 2.2687 0.9457 1.5103 0.4428 0.2214 0.1163 0.5005 2.6946 0.8242 0.9959 0.6157 4.8251 1.0276 1.0410 1.1943 0.7149 1.9277 1.1327 1.5784 0.3113 0.6379 1.2245 0.6905 0.4930 0.6143 1.0041 0.2414 1.3726 0.9052 0.1163 0.7250 3-butenylglucosinolate 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 1.3820 0.6180 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 1.4542 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 0.5458 5-oxoproline 4.1680 3.0248 1.3100 2.8973 0.7986 0.5312 0.6832 1.0199 2.8487 2.7220 2.5694 3.3520 1.5883 2.1804 2.1391 1.4807 1.1416 2.2711 1.8868 1.5750 0.7512 1.3216 0.5562 1.0568 0.8597 0.9600 1.0274 0.6929 1.0400 0.4866 0.4715 0.7825 0.7066 0.8621 0.5681 0.9801 0.5581 0.6194 1.1634 0.7119 0.9238 0.7098 0.8676 0.7348 1.1403 1.3971 0.9636 0.7567 9,10-epoxystearate 4.6875 1.1626 0.4073 10.0036 1.0740 1.7196 0.8780 0.1498 0.1498 0.1498 0.9300 0.8887 1.4130 0.5097 4.8728 3.8514 1.8677 0.1498 2.7688 2.3888 0.5857 0.3121 2.6407 0.4766 3.2960 2.4101 2.1492 1.3561 0.7111 0.1498 1.0000 0.2967 0.4713 0.1498 0.1937 0.5164 3.0120 0.4983 1.2642 1.3687 0.9115 1.1356 1.4960 0.4526 0.5333 0.9260 0.5068 0.5431 anthraniloyl-O-glucose 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 0.5956 1.1192 0.8808 3.1198 0.5956 0.5956 0.5956 0.5956 0.5956 0.7108 1.1360 0.5956 0.5956 0.5956 0.7988 0.5956 0.7622 1.1406 0.5956 0.5956 1.2378 0.5956 0.5956 0.5956 0.5956 azelate (nonanedioate) 1.8149 0.7870 0.1848 3.8628 0.9665 2.0933 1.1989 0.4578 0.3882 0.2359 0.5962 0.4765 2.6574 0.5159 3.2807 1.1488 1.9028 0.9133 1.3582 1.1391 0.8256 0.9390 3.4890 0.5999 2.6325 2.6507 1.0000 0.9108 0.6060 1.9709 0.8511 1.1253 0.2977 1.0335 0.1824 0.3794 4.0962 0.7936 0.8064 1.2543 1.5049 2.1324 0.9955 1.1481 0.1824 1.6175 0.3317 1.0148 coumaroylquinate 5.8498 2.9324 1.2234 4.7616 4.9542 3.3004 1.8839 1.2401 1.7681 1.8758 1.2978 0.9846 0.9146 1.0627 1.0154 0.8200 0.5982 2.0087 0.6263 1.8223 3.4311 0.8257 1.5786 3.9021 0.4915 0.5484 0.4997 0.4304 0.7240 1.1780 0.8600 0.3459 0.6165 1.2999 1.6584 0.7757 0.5817 0.5241 0.3828 0.9145 0.3459 0.6395 0.6339 0.6396 1.2568 0.9373 1.0699 0.3459 cytidine 1.2985 1.5619 0.5531 1.4004 0.9953 0.9776 1.2887 0.9520 1.4954 0.8699 1.2082 1.6986 1.4734 0.8932 1.2400 1.3980 1.2426 1.3436 1.4132 1.0480 0.9627 1.1164 0.7626 0.6980 1.1847 0.9083 0.5023 1.1429 0.5550 0.6102 0.5969 0.7621 0.9848 1.2125 0.7171 1.4215 1.2103 1.2194 0.9103 1.1768 0.9304 1.0047 1.1464 0.8158 0.5879 0.8854 0.8104 0.3902 histidine 7.6000 7.1998 3.2835 4.9651 1.0383 2.1973 1.1456 1.0086 7.5401 6.4476 5.6789 5.7631 6.7443 6.3393 3.9757 1.8469 0.9016 2.5519 0.9585 1.0227 1.4367 3.0584 0.6418 0.9914 1.0985 0.8427 0.3822 0.9890 0.5463 0.7830 0.4978 0.4503 0.8834 0.9617 0.7081 0.8177 0.5143 0.9267 1.3198 0.4707 0.7512 0.7350 1.2673 0.6501 0.5921 0.8634 1.2317 0.5705 linoleate (18:2n6) 8.1120 2.2033 0.5004 1.3210 1.2638 0.3445 0.6576 1.0251 1.0014 0.8791 0.7288 0.6352 0.4414 0.7030 0.5954 0.9831 1.9936 4.4992 1.0378 1.0429 0.4905 0.4020 0.8458 0.8719 4.0301 0.9986 0.5877 0.6507 1.1561 0.3754 0.7926 1.5589 3.1083 4.9694 1.1286 1.5981 0.9000 0.7692 2.4322 1.3023 0.7744 0.6639 1.7801 0.6887 4.1581 1.0945 1.0169 1.0973 linolenate [alpha or gamma; (18:3n3 or 6)] 8.4220 2.5806 0.4045 1.4700 1.8106 0.2024 0.6678 1.2112 0.5768 0.5360 0.5891 0.4379 0.2827 0.4418 0.6058 0.9513 2.0133 4.5670 0.7547 1.0337 0.4369 0.3069 0.9816 1.0184 4.7457 0.8264 0.7022 0.5955 1.4107 0.3491 0.8797 2.0111 3.1266 6.9635 1.2964 1.7534 0.8411 0.7064 2.6453 1.6097 1.1589 0.7707 1.8709 0.7395 7.6919 1.2520 1.1697 1.5756 malonate (propanedioate) 1.5583 1.4859 0.6841 1.4416 1.2937 1.0580 1.0380 1.5602 1.0684 0.8530 1.0841 1.0054 1.0938 0.7686 1.1760 1.2254 1.2180 1.4983 1.1239 0.9186 0.8970 0.8780 1.2724 0.6987 1.0346 1.0536 0.9903 1.0832 0.7015 0.7607 0.8091 1.0048 0.8639 0.7125 0.7137 0.9199 0.9731 1.1244 0.9952 0.7990 0.9509 1.0269 1.2414 0.8429 0.5247 0.5624 0.9885 0.7540 phosphoethanolamine 0.6240 0.3055 0.3055 0.8124 0.9283 1.1053 1.0811 0.5486 1.0165 0.8893 1.0396 1.1197 1.2685 1.2894 1.0412 0.3055 0.4701 0.3055 0.3055 0.3055 1.1405 1.8091 0.3055 1.3933 0.3055 0.3055 0.3055 0.7580 0.3055 0.3055 0.4832 1.0522 0.3055 0.3055 0.4434 0.6540 0.5361 0.6010 1.0681 0.9445 1.0000 1.1276 0.8996 1.3812 1.1527 0.8419 0.9604 1.2536 pyridoxate 1.0000 0.9481 0.7354 1.3549 1.0121 0.8401 0.7118 1.4649 0.7830 1.3180 1.1490 0.3806 0.9236 1.3261 1.4713 1.1942 1.3425 0.7549 1.3680 1.6523 0.7712 1.0758 1.3948 2.3311 0.7708 0.3806 0.7071 0.7118 0.6557 1.4020 1.0000 0.7513 0.8470 1.0755 1.0286 1.2258 1.0907 0.8135 0.3806 0.8095 1.0695 0.9246 0.8522 0.7676 1.1766 1.4910 0.5985 0.8678 salidroside 1.3481 1.3677 0.5619 1.1070 1.8170 1.1763 0.6731 1.0979 0.7624 0.7061 0.8136 0.5064 1.0490 0.8746 0.9992 1.1094 0.9328 0.9072 1.2418 0.9154 1.2566 1.0969 1.5731 1.3655 0.8494 0.9980 0.6514 1.4926 0.6023 0.9653 0.7926 0.7712 0.6799 0.8288 0.7280 1.0008 1.1397 1.0334 1.0535 0.7560 1.0020 0.9122 1.0603 0.8802 1.1239 1.0743 1.2270 1.8430 sebacate (decanedioate) 1.6214 0.4877 0.4030 2.8054 0.5832 1.1653 0.7812 0.4030 0.4030 0.4030 0.4030 0.4290 1.9736 0.4251 2.2963 1.1600 1.2233 0.5763 1.2807 1.3171 0.4030 0.6721 2.7782 0.6227 1.8783 1.2408 0.8592 0.7391 0.4707 1.0611 0.7458 1.1236 0.4030 0.5476 0.4030 0.4030 2.1155 0.5833 0.7348 1.0245 0.9680 1.2664 1.0307 0.9020 0.4030 1.0320 0.4030 0.9755 sucrose 1.7753 1.4160 1.6149 2.0192 0.7969 0.0906 0.0101 0.2951 0.9409 1.0170 0.3792 0.0633 0.1164 1.0984 1.4266 2.9585 1.1252 16.6942 1.6226 1.2152 0.4386 0.4290 0.1026 1.3673 1.2209 3.7741 0.0116 2.2288 0.6813 0.2997 0.1071 0.0243 0.4757 2.4407 0.7418 2.1867 0.8890 4.0994 2.6595 0.7848 0.9830 0.7810 2.0513 0.3351 1.4683 5.6365 5.4074 0.6109 undecanedioate 1.3351 0.5044 0.3539 3.3686 0.6120 1.0935 1.0982 0.6640 0.3539 0.3539 0.3539 0.3539 1.3708 0.4949 1.8858 0.7299 1.1710 0.5361 1.0000 0.9330 0.4840 0.7088 3.1944 0.5984 1.7888 1.5387 0.7806 0.8495 0.3539 1.3685 0.3539 1.6232 0.3539 0.5823 0.3539 0.3539 2.6554 0.5772 0.6712 1.1716 0.9630 1.2904 0.8108 1.8758 0.3539 1.0370 0.3539 1.6020 uridine 1.4172 1.2967 0.7799 1.6663 0.7933 1.0413 1.0049 0.6563 1.3779 1.1349 1.5163 1.4456 1.3925 0.9176 1.3869 1.5384 1.3077 1.4927 1.4380 1.0146 0.7055 1.0644 0.7615 0.9951 0.8360 0.9991 0.4745 1.1872 0.4554 0.4829 0.4226 0.4156 1.0009 0.9631 0.6923 0.9236 1.0367 1.1323 1.0921 0.8590 0.8965 0.7727 1.2934 0.7142 0.8040 0.8299 1.3312 0.3877 valylleucine 0.8844 0.9798 0.5208 1.0636 0.4459 0.5740 1.7915 0.7281 0.4485 0.4137 0.9234 1.6409 1.3401 0.3884 0.7037 1.0123 2.4399 1.0202 1.0000 1.1029 0.5112 1.2835 0.4485 0.4595 3.1219 3.8296 1.1002 2.5875 0.2405 0.1256 0.1256 1.2960 3.4567 1.0938 0.6525 1.7782 4.6296 3.0233 0.6403 0.7661 3.8236 1.4256 1.3308 0.6386 0.9045 0.7244 0.9747 2.0861 metabolite_name retention index quantified m/z PubChem ID KEGG ID 1-linoleoylglycerol (1-monolinolein) 6226 279.2 5283469 1-oleoylglycerophosphoglycerol* 5586.8 509.5 1-palmitoylglycerophosphate 5752 409.3 6419701 C04036 1-palmitoylglycerophosphoethanolamine 5940 452.3 9547069 1-palmitoylglycerophosphoglycerol* 5549.7 483.4 3300276 1-palmitoylglycerophosphoinositol* 5573 571.3 13-HODE + 9-HODE 5270 295.2 2-hydroxydecanoate 4826 187.2 21488 2-hydroxypalmitate 5508 271.3 92836 2-isopropylmalate 732 175.2 77 C02504 2-myristoylglycerol (2-monomyristin) 5798 227.3 137938 3-butenylglucosinolate 1634 372.2 5-oxoproline 744 128.2 7405 C01879 9,10-epoxystearate 5386.6 297.4 15868 anthraniloyl-O-glucose 2577 298.1 azelate (nonanedioate) 1322 187.2 2266 C08261 coumaroylquinate 2395 337.2 C10441 cytidine 1351 242.1 6175 C00475 histidine 757 154.1 C00135 linoleate (18:2n6) 5533 279.3 5280450 C01595 linolenate [alpha or gamma; (18:3n3 or 6)] 5450 277.3 5280934 C06427 malonate (propanedioate) 606 103.2 867 C00383 phosphoethanolamine 644 140.1 C00346 pyridoxate 2210 182.1 6723 C00847 salidroside 2528.2 299.2 159278 sebacate (decanedioate) 1778 201.2 5192 C08277 sucrose 875 341.2 5988 C00089 undecanedioate 2376 215.1 15816 uridine 1430 243.1 6029 C00299 valylleucine 3301 229.3 352039