Table 2.
The list of DEMs identified in the NOR and REG groups.
| Category | Metabolite | m/z a | RT b (min) | Error c (ppm) | VIP d | p-Value e | FC f | Trend | Formula |
|---|---|---|---|---|---|---|---|---|---|
| Lipids and lipid-like molecules (47) | (7Z,10Z,13Z,16Z)-docosatetraenoate | 333.2783 | 13.8609 | −2.0938 | 2.0825 | 0.0247 | 2.0327 | up | C22H36O2 |
| Arachidonic acid | 305.2472 | 13.0585 | −1.1653 | 5.4988 | 0.0064 | 1.8881 | up | C20H32O2 | |
| Fludrocortisone acetate | 405.2081 | 1.5828 | 2.2102 | 1.1184 | 0.0280 | 3.0242 | up | C23H31FO6 | |
| L-Palmitoylcarnitine | 400.3419 | 10.9240 | −0.6476 | 2.5445 | 0.0051 | 2.4512 | up | C23H45NO4 | |
| LysoPC(18:1(11Z)) | 522.3545 | 11.1461 | −1.7806 | 2.8324 | 0.0022 | 1.6622 | up | C26H52NO7P | |
| LysoPC(20:4(8Z,11Z,14Z,17Z)) | 544.3386 | 10.7015 | −2.1933 | 4.1157 | 0.0028 | 2.7755 | up | C28H50NO7P | |
| LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)) | 570.3543 | 10.8646 | −1.8896 | 1.1338 | 0.0039 | 5.7136 | up | C30H52NO7P | |
| Prostaglandin E2 | 351.2173 | 8.2029 | −1.5090 | 1.6011 | 0.0441 | 6.5508 | up | C20H32O5 | |
| SM(d18:1/24:1(15Z)) | 813.6829 | 13.1903 | −1.8179 | 9.4552 | 0.0485 | 9.0986 | up | C47H93N2O6P | |
| Sphingosine | 282.2784 | 10.4050 | −2.4257 | 1.4741 | 0.0028 | 1.8594 | up | C18H37NO2 | |
| DPA | 331.2630 | 13.2346 | −0.4486 | 1.2545 | 0.0349 | 5.5002 | up | C22H34O2 | |
| Oleamide | 304.2607 | 13.1326 | −1.4413 | 2.3222 | 0.0257 | 1.6991 | up | C18H35NO | |
| Ursodeoxycholic acid | 391.2857 | 10.7032 | 0.8484 | 1.0112 | 0.0472 | 12.4921 | up | C24H40O4 | |
| PI(O-18:0/0:0) | 604.3833 | 14.9395 | −1.7930 | 3.2441 | 0.0000 | 0.6783 | down | C34H50O8 | |
| LysoPE(0:0/20:4(8Z,11Z,14Z,17Z)) | 502.2918 | 10.6718 | −2.0758 | 7.3932 | 0.0004 | 1.7392 | up | C25H44NO7P | |
| 6-[3]-ladderane-1-hexanol | 280.2635 | 12.3763 | −1.9348 | 6.3252 | 0.0251 | 1.7063 | up | C18H30O | |
| PS(14:0/24:1(15Z)) | 840.5728 | 11.4733 | 0.3863 | 1.6386 | 0.0196 | 14.4043 | up | C44H84NO10P | |
| LysoPE(22:4(7Z,10Z,13Z,16Z)/0:0) | 530.3229 | 11.2206 | −2.3436 | 4.2432 | 0.0010 | 1.7410 | up | C27H48NO7P | |
| PS(14:1(9Z)/24:0) | 840.5734 | 12.8225 | 1.0620 | 3.3834 | 0.0114 | 53.3843 | up | C44H84NO10P | |
| Linoelaidic Acid | 263.2365 | 13.2051 | −1.6593 | 3.3825 | 0.0354 | 1.6614 | up | C18H32O2 | |
| Pelargonidin 3-(6″-p-coumarylglucoside)-5-(6‴-acetylglucoside) | 763.1887 | 0.9317 | 0.9657 | 1.7822 | 0.0417 | 0.4288 | down | C38H38O18 | |
| PC(O-16:0/0:0) | 482.3591 | 11.3248 | −2.8591 | 2.1609 | 0.0008 | 2.6328 | up | C24H52NO6P | |
| LysoPC(18:2(9Z,12Z)) | 520.3395 | 10.6718 | −0.4349 | 2.1558 | 0.0049 | 2.6192 | up | C26H50NO7P | |
| LysoPE(0:0/18:2(9Z,12Z)) | 476.2778 | 10.6394 | −1.0077 | 1.3499 | 0.0031 | 3.4070 | up | C23H44NO7P | |
| LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) | 528.3073 | 10.8350 | −2.1896 | 2.5262 | 0.0015 | 4.1787 | up | C27H46NO7P | |
| 1-O-(2R-hydroxy-hexadecyl)-sn-glycerol | 355.2815 | 12.7332 | −2.7314 | 2.4189 | 0.0170 | 0.8881 | down | C19H40O4 | |
| 2,3,4,5,2′,3′,4′,6′-Octamethoxychalcone | 895.3420 | 0.7166 | 2.9042 | 1.6332 | 0.0189 | 0.7754 | down | C23H28O9 | |
| 15-hydroxy-tetracosa-6,9,12,16,18-pentaenoic acid | 357.2786 | 10.7015 | −0.4361 | 1.5497 | 0.0168 | 4.0203 | up | C24H38O3 | |
| Xestoaminol C | 230.2473 | 9.4959 | −2.5076 | 1.9590 | 0.0078 | 1.4550 | up | C14H31NO | |
| LysoPE(18:2(9Z,12Z)/0:0) | 478.2919 | 10.6421 | −1.8674 | 1.8550 | 0.0005 | 2.6353 | up | C23H44NO7P | |
| 1,2-(8R,9R-epoxy-17E-octadecen-4,6-diynoyl)-3-(hexadecanoyl)sn-glycerol | 839.5820 | 11.9032 | −0.0844 | 1.4486 | 0.0101 | 3.2667 | up | C54H80O8 | |
| 1-(11Z,14Z-eicosadienoyl)-glycero-3-phosphate | 507.2730 | 11.5926 | 0.2704 | 1.2619 | 0.0014 | 4.1891 | up | C23H43O7P | |
| Stearoylcarnitine | 428.3724 | 11.4139 | −2.4569 | 1.5537 | 0.0045 | 4.1705 | up | C25H49NO4 | |
| 1-O-(2R-hydroxy-tetradecyl)-sn-glycerol | 327.2499 | 11.9180 | −3.8832 | 1.1413 | 0.0050 | 0.8497 | down | C17H36O4 | |
| LysoPE(0:0/22:5(7Z,10Z,13Z,16Z,19Z)) | 528.3073 | 11.0426 | −2.2949 | 1.3834 | 0.0059 | 2.6454 | up | C27H46NO7P | |
| 1-(2-methoxy-eicosanyl)-sn-glycero-3-phosphoethanolamine | 508.3751 | 11.5454 | −2.0199 | 1.5825 | 0.0022 | 2.4697 | up | C26H56NO7P | |
| PC(0:0/18:1(9Z)) | 566.3471 | 11.1411 | 1.5304 | 1.5653 | 0.0258 | 2.0328 | up | C26H52NO7P | |
| N-(3-oxo-butanoyl)-homoserine lactone | 186.0753 | 0.9084 | −4.0254 | 1.1941 | 0.0065 | 1.7216 | up | C8H11NO4 | |
| PS(17:0/0:0) | 512.2973 | 11.6489 | −1.9114 | 1.0334 | 0.0236 | 0.2002 | down | C23H46NO9P | |
| Oleoylcarnitine | 426.3569 | 11.0426 | −2.1469 | 1.1955 | 0.0417 | 1.4961 | up | C25H47NO4 | |
| Linoleamide | 302.2448 | 12.3763 | −2.2846 | 1.0171 | 0.0368 | 1.6485 | up | C18H33NO | |
| 1-Arachidonoylglycerophosphoinositol | 603.2915 | 10.9093 | −2.2292 | 1.1105 | 0.0037 | 3.4729 | up | C29H49O12P | |
| Dodecanoylcarnitine | 344.2790 | 9.7305 | −1.6266 | 1.3234 | 0.0324 | 0.2012 | down | C19H37NO4 | |
| 1-(2-methoxy-13-methyl-tetradecanyl)-sn-glycero-3-phosphoserine | 522.2814 | 10.7905 | 2.3016 | 1.1583 | 0.0050 | 1.7855 | up | C22H46NO9P | |
| Europinidin | 330.0742 | 4.4330 | −1.1294 | 1.1275 | 0.0143 | 1.8673 | up | C16H13O5+ | |
| LysoPC(P-16:0) | 480.3432 | 11.3099 | −3.5157 | 1.5174 | 0.0234 | 1.8926 | up | C24H50NO6P | |
| (E)-2-Penten-1-ol | 104.1067 | 0.7885 | −3.0443 | 2.9246 | 0.0097 | 1.3086 | up | C5H10O | |
| Organic oxygen compounds (16) | D-Myoinositol 4-phosphate | 259.0220 | 0.7671 | −1.6433 | 2.6807 | 0.0147 | 0.1456 | down | C6H13O9P |
| N-Acetylgalactosamine | 244.0790 | 0.8485 | −0.5407 | 1.0594 | 0.0236 | 1.7493 | up | C8H15NO6 | |
| D-glycero-L-galacto-Octulose | 279.0470 | 0.7739 | −2.7275 | 1.2166 | 0.0385 | 0.6264 | down | C8H16O8 | |
| Pelargonidin | 272.0673 | 4.4259 | −2.2420 | 2.8195 | 0.0058 | 0.4624 | down | C15H11O5+ | |
| Malvidin | 332.0888 | 4.4543 | 1.6129 | 3.5305 | 0.0099 | 2.1895 | up | C17H15O7+ | |
| Cellotetraose | 684.2545 | 0.9383 | −1.7043 | 3.2822 | 0.0375 | 0.4180 | down | C24H42O21 | |
| N-Acetylgalactosaminyl lactose | 546.2017 | 0.9232 | −2.0868 | 2.2153 | 0.0058 | 0.4044 | down | C20H35NO16 | |
| Isopropyl β-D-ThiogalactoPyranoside | 221.0837 | 2.0908 | −1.9212 | 4.9497 | 0.0033 | 0.8273 | down | C9H18O5S | |
| 3,5-dihydroxy-4-(sulfooxy)benzoic acid | 250.9848 | 0.8485 | −3.1660 | 1.6067 | 0.0008 | 1.7730 | up | C7H6O8S | |
| 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene | 261.1095 | 8.1917 | −0.7636 | 2.3229 | 0.0175 | 0.8684 | down | C13H18O4 | |
| Vicianose | 295.1024 | 2.0365 | 0.1620 | 1.6166 | 0.0289 | 0.8576 | down | C11H20O10 | |
| 2-Deoxy-D-ribose 1,5-bisphosphate | 292.9836 | 8.1902 | 1.0583 | 1.3599 | 0.0082 | 0.7965 | down | C5H12O10P2 | |
| Lacto-N-triaose | 590.1927 | 0.9317 | −2.5947 | 1.0686 | 0.0309 | 0.3734 | down | C20H35NO16 | |
| 2-(5,8-Tetradecadienyl)cyclobutanone | 245.2258 | 13.2051 | −2.3519 | 1.1487 | 0.0368 | 1.7212 | up | C18H30O | |
| 4-Acetylzearalenone | 361.1658 | 13.0585 | 3.5409 | 1.1157 | 0.0164 | 1.8800 | up | C20H24O6 | |
| Myrigalone H | 304.1544 | 11.4883 | 0.2525 | 1.0970 | 0.0436 | 1.7111 | up | C17H18O4 | |
| Organic acids and derivatives (12) | L-Arginine | 175.1181 | 0.7447 | −4.9509 | 1.1077 | 0.0232 | 1.4089 | up | C6H14N4O2 |
| L-Phenylalanine | 166.0856 | 3.5249 | −4.1785 | 2.1999 | 0.0140 | 1.7636 | up | C9H11NO2 | |
| L-Tryptophan | 203.0824 | 4.3576 | −1.1300 | 1.1625 | 0.0066 | 1.8097 | up | C11H12N2O2 | |
| L-Tyrosine | 180.0665 | 2.2998 | −0.8408 | 1.9941 | 0.0065 | 1.7151 | up | C9H11NO3 | |
| 7,8-diaminononanoic acid | 171.1484 | 6.5341 | −4.3633 | 1.8274 | 0.0198 | 0.7210 | down | C9H20N2O2 | |
| Dopaxanthin | 779.2082 | 0.9317 | 3.6779 | 1.0294 | 0.0464 | 0.4276 | down | C18H18N2O8 | |
| 6-(5-carboxy-2-hydroxy-3-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | 361.0779 | 0.9383 | 3.8961 | 1.3373 | 0.0374 | 0.5079 | down | C14H16O11 | |
| S-Glutathionyl-L-cysteine | 427.0942 | 0.9232 | −2.2858 | 1.7851 | 0.0390 | 4.6303 | up | C13H22N4O8S2 | |
| Cysteineglutathione disulfide | 425.0798 | 0.9189 | −2.0096 | 1.7524 | 0.0369 | 4.9326 | up | C13H22N4O8S2 | |
| Propanoyl phosphate | 306.9978 | 9.7584 | −3.7713 | 1.3013 | 0.0154 | 0.7428 | down | C3H7O5P | |
| 2-Hydroxycinnamic acid | 182.0804 | 2.3357 | −4.7335 | 2.6129 | 0.0184 | 1.9098 | up | C9H8O3 | |
| Hydroxymethylphosphonate | 110.9848 | 0.8047 | −3.7569 | 1.1112 | 0.0311 | 1.5147 | up | CH5O4P | |
| Heterocyclic Compounds (15) | Uracil | 113.0342 | 1.2618 | −3.2771 | 1.4253 | 0.0280 | 1.7119 | up | C4H4N2O2 |
| Deethylatrazine | 188.0701 | 4.3813 | −0.5980 | 2.6772 | 0.0062 | 2.5574 | up | C6H10ClN5 | |
| dirithromycin | 563.5503 | 13.1326 | −4.2918 | 3.0670 | 0.0497 | 2.1749 | up | C39H72 | |
| 2′-O-Methyladenosine | 282.1185 | 3.3656 | −4.2975 | 1.1541 | 0.0233 | 0.3554 | down | C11H15N5O4 | |
| FAPy-adenine | 171.0985 | 14.2547 | −2.7181 | 10.0091 | 0.0045 | 0.7720 | down | C5H7N5O | |
| Pectachol | 460.2687 | 10.2578 | −1.3892 | 3.0608 | 0.0237 | 0.8238 | down | C26H34O6 | |
| 1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate | 367.1491 | 3.3656 | −2.4233 | 1.6882 | 0.0314 | 0.4717 | down | C17H22N2O7 | |
| Nocodazole | 300.0449 | 0.8047 | 0.1909 | 1.7345 | 0.0100 | 0.4874 | down | C14H11N3O3S | |
| Dipyridamole | 527.3043 | 12.0652 | 1.5729 | 1.2210 | 0.0388 | 0.8693 | down | C20H39N5O10 | |
| 6-Methyltetrahydropterin | 204.0861 | 0.9084 | 2.7681 | 1.2488 | 0.0079 | 1.8114 | up | C7H11N5O | |
| Gravacridonetriol | 396.0855 | 0.0425 | 3.1419 | 1.5097 | 0.0248 | 0.8872 | down | C19H19NO6 | |
| Nicorandil | 256.0578 | 0.9062 | 1.3308 | 1.0936 | 0.0068 | 2.2259 | up | C8H9N3O4 | |
| Ethosuximide M5 | 200.0562 | 2.2873 | −1.8422 | 1.1403 | 0.0168 | 1.9016 | up | C7H9NO3 | |
| Dihydrofolic acid | 424.1355 | 2.2873 | −4.4941 | 1.2621 | 0.0016 | 3.0187 | up | C19H21N7O6 | |
| AFN911 | 550.2322 | 0.9232 | −1.0333 | 1.0043 | 0.0310 | 0.5018 | down | C29H33N7O2 | |
| Organosulfur compounds (2) | Ethyl isopropyl disulfide | 137.0456 | 1.4293 | 1.9879 | 5.5947 | 0.0027 | 1.5142 | up | C5H12S2 |
| Ethyl propyl disulfide | 135.0312 | 1.4392 | 3.3806 | 2.2132 | 0.0018 | 1.3007 | up | C5H12S2 | |
| Hydrocarbons and derivatives (4) | 2-(Fluoromethoxy)-1,1,3,3,3-pentafluoro-1-propene (Compound A) | 358.9943 | 8.0025 | −1.1090 | 2.5442 | 0.0177 | 0.7840 | down | C4H2F6O |
| (+/−)-N,N-Dimethyl menthyl succinamide | 186.2209 | 14.2250 | −4.3869 | 2.2373 | 0.0327 | 0.8893 | down | C12H24 | |
| 2-Hexylidenecyclopentanone | 331.2642 | 13.8606 | −0.0544 | 1.2698 | 0.0331 | 2.6671 | up | C11H18O | |
| Aluminium dodecanoate | 663.4544 | 14.9840 | 0.4274 | 1.1638 | 0.0042 | 1.1576 | up | C36H69AlO6 |
a mass to charge ratio of the features; b retention time of the features; c mass error is obtained by using the experimental mass minus the theoretical mass; d variable importance in projection; e p-value is obtained from the two-tailed Student’s t-test; and f fold change.