Data for Evaluation of the short-term effects of the allelochemical umbelliferone on Triticum durum L. metabolism through GC-MS based untargeted metabolomics (Study ST001056)

(Analysis AN002145)

Values for each metabolite have been scaled by dividing by the mean across all factors

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MetaboliteF1F2F3F4F5F6F7
12-[(2,4-dimethoxyphenyl)carbonyl]-6a,6b,10,11,11a,12-hexahydro-8,11-epoxyoxepino[4^,5^:3,4]pyrrolo[1,2-a]quinolin-7(8H)-one NA 1.4637 0.7239 1.1572 0.6181 0.9860 1.2682
1,2,4,5-Tetrazine NA 0.9341 1.5461 0.8698 0.6178 1.2709 0.4422
1,2,4,5-Tetrazine, 3,6-dimethyl- NA 1.0502 1.0956 1.2553 0.9915 0.8566 0.8636
1,2-Ethenediol, 2TMS derivative NA 0.8099 0.8140 1.3290 1.0658 0.6756 1.2645
12-HETE NA 0.9270 0.2638 NA 1.6392 0.2808 1.5254
1,4-Butanediamine NA 1.0869 0.9614 1.1465 0.2285 0.9401 1.2778
1,5-cis,8-cis-Undecatriene-3,7-diol bis(trimethylsilyl)ether NA 0.0350 NA 3.1280 0.0491 0.0776 3.5977
18-Methyl-nodecane-1,2-dio, trimethylsilyl ether NA 1.3875 NA NA 1.4311 0.3976 0.6539
1-Aminocyclopropane-1-carboxylic acid NA 2.8129 1.0604 0.3319 0.4834 0.3552 0.7257
1-Buten-3-yne NA 0.7178 0.9446 1.1267 0.5158 0.7236 1.4549
1-Cyclohexyldimethylsilyloxy-3-phenylpropane NA 0.9953 NA NA 0.9453 1.0320 NA
1-Decylamine NA 0.3855 0.3517 0.3665 3.4862 0.8285 0.3291
1-FORMYL-8-(TRIISOPROPYLSILYL)OXY-2-METHYL-1BETA,2ALPHA,(4A)ALPHA,5,6,7,8BETA,(8A)BETA-OCTAHYDROPHTHALENE NA NA 1.2231 NA 0.9090 0.8679 NA
1-Hexanol, TMS derivative NA 1.1101 0.9541 0.9659 1.1111 0.9460 0.9208
1-Hydroxybenzotriazole NA 0.7407 0.7872 1.3080 0.9620 1.2052 0.8255
1-TETRADECENE NA 1.0665 0.8449 1.0993 1.1056 1.1318 0.6949
2-((2-Chloroethyl)ethylamino)ethanol, TMS derivative NA 1.0971 1.0212 0.9353 1.0505 0.9550 NA
2,2-DIMETHYLBUTANE NA 1.3064 0.9137 0.6787 1.3070 1.2360 0.6667
2,3-Butanediol, 2TMS derivative NA 0.4294 1.9952 NA 0.1264 0.7077 0.1040
2,6,11-TETRAMETHYLDODECANE NA 1.2927 0.8667 0.9819 0.8218 1.2134 1.0924
2,6-Bis(tert-butyl)phenol, TMS derivative NA 1.0204 0.6779 0.7837 1.0484 1.4160 0.9599
2-AMINO-1-ETHANOL NA 1.2581 0.7841 0.8070 1.3532 1.1610 0.6450
2-Anilinoethanol, TMS derivative NA 1.4316 0.8281 0.7262 1.5655 0.7243 NA
2-BUTANOL NA 1.1508 0.9299 0.9746 0.4967 0.9984 1.4692
2-Ethyl-3-trimethylsilyloxy(trimethylsilyl)butyrate NA 0.6814 1.2099 0.4483 1.0652 0.1060 1.3830
2-Hydroxymandelic acid, ethyl ester, di-TMS NA 0.3803 0.9802 1.8066 1.0383 1.4105 0.7775
2-HYDROXYPYRIDINE NA 0.8166 1.8506 NA NA 0.6661 0.4333
2-Methoxyethanol, triisobutylsilyl ether NA 0.8320 0.9584 0.9573 1.0434 0.9457 1.5397
2-O-Glycerol-α-d-galactopyranoside, hexa-TMS NA 0.7301 1.4622 0.6947 0.7528 1.5881 0.6884
2-Pentamethyldisilyloxypropane NA NA 0.5645 1.3451 1.3095 0.5809 NA
2-Pentene, 5-(pentyloxy)-, (E)- NA 0.2063 0.3253 0.3243 NA 0.3692 3.6663
2-Pyrrolidone carboxylic acid, N-trimethylsilyl-, trimethylsilyl ester NA NA 1.0000 NA NA NA NA
2-[(Trimethylsilyl)oxy]tetradecanoic acid, bis(trimethylsilyl) ester NA 1.4094 NA NA 0.6747 0.5064 NA
3-Indolebutyric acid NA 0.7333 1.5968 1.2919 0.9569 0.8186 0.8843
3-METHYL-2-(TRIMETHYLSILYL)OXYBENZOIC ACIDTRIMETHYLSILYL ESTER NA NA NA 1.0393 NA 0.9607 NA
3-Methylene-1,4-bis(trimethylsilyloxy) butane NA 0.8209 1.2149 NA 0.9759 0.9549 0.8193
4-Aminomethylcyclohexane carboxylic acid, N,N-bis(trimethylsilyl)-, trimethylsilyl ester NA 0.2530 0.2161 1.8848 0.2606 0.2853 2.7939
5-HETE NA 0.9368 0.7871 0.7156 1.5284 0.9681 0.9461
5-methoxytryptamine 4TMS major NA NA 1.0667 1.0487 NA NA 0.7872
6-METHYL-4-TRIMETHYLSILYLMETHYL-5,6-DIHYDRO-2H-PYRAN NA 1.1634 0.8755 NA 0.9611 NA NA
7-Hydroxyflavone NA 1.1793 1.0946 0.9675 1.1360 0.7602 0.9081
Adonitol NA 0.9671 1.2155 0.6911 0.4222 1.5724 1.1700
Allantoate NA 0.8453 1.0667 0.9967 1.2422 1.4872 0.5869
Alpha-Terpineol NA 1.3315 0.9116 0.8751 0.7211 0.9323 1.4535
Arachidyl alcohol NA 1.1130 0.9999 0.6816 1.2260 1.0354 0.7439
Bentazone NA 0.0164 4.4043 0.7122 0.4892 0.4079 0.3131
Benzamide, N-benzoyl-N-(4,5-dimethyl-1H-1,2,3-triazol-1-yl)- NA 1.1270 0.9074 1.1613 1.5311 0.4939 1.0790
Berberine NA 1.0151 1.0136 0.7898 0.5390 1.7204 0.4623
beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate NA 0.5812 1.9546 1.4674 1.1145 0.5264 0.6500
Beta-Leucine NA 0.9272 0.3653 1.1644 1.3118 0.8658 1.2579
b-Hydroxypropiote NA 1.1396 0.4116 0.0362 1.8073 1.7131 1.2428
Bisdemethoxycurcumin NA 0.5666 0.7771 1.8715 0.8672 0.5208 1.3085
Bisphenol A monomethyl ether, TMS derivative NA 1.1988 1.1514 0.6083 NA 1.1420 0.9646
BIS(TERT-BUTYLDIMETHYLSILYL) ETHER NA 0.8187 0.1010 NA NA 1.0402 2.1408
Boric acid, 3TMS derivative NA NA 0.9357 0.9283 1.0846 1.0257 NA
Butal NA 0.9547 1.3201 0.5879 1.0474 1.0176 1.4545
Butal, 2,3,4-tris[(trimethylsilyl)oxy]-3-[[(trimethylsilyl)oxy]methyl]-, O-methyloxime, (S)- NA 1.3952 NA 1.0045 1.0961 NA 0.1001
Butanoic acid, 1,1-dimethylethyl ester NA 0.8686 1.6958 0.9987 0.8549 1.2293 0.6117
Carbamic acid,(trimethylsilyl),(trimethylsilyloxy) NA 0.9904 0.9514 NA 1.2105 1.0920 0.7726
Carbamic acid,(trimethylsilyl)[(trimethylsilyl)oxy] trimethylsilyl ester NA 1.2357 1.0701 0.5435 0.3681 2.2898 0.4617
Choline NA 1.2496 1.1962 0.8375 1.0487 1.0532 0.6286
Chrysin NA 1.0624 0.9187 0.7831 0.8606 0.8805 1.3062
Citramalate NA 0.3616 0.4932 0.5881 0.7362 2.9076 0.8203
Citrate NA 0.9993 0.7337 0.8966 1.2774 1.1079 0.8668
Coumarin NA 1.0601 0.9808 0.7012 1.1432 1.0948 1.0282
D-Arabino-Hexonic acid, 3-deoxy-2,5,6-tris-O-(trimethylsilyl)-, γ-lactone NA 0.3595 0.4560 NA 1.2737 0.4398 1.2309
D-(-)-Fructose NA 1.0174 1.4888 0.3866 1.1752 0.4867 1.4398
D-Glucose NA 0.7459 0.4794 0.5690 2.2144 1.0099 0.8264
Dihydrojasmone NA 1.3769 1.1772 0.8476 0.7599 0.9040 1.1865
Dihydrophytol, TMS derivative NA 0.7382 NA 1.8552 0.6684 NA NA
Dihydrouracil NA 1.0871 1.1988 0.4351 0.9733 1.3293 1.3904
DL-ALPHA,3,4-TRI(TRIMETHYLSILYL)OXY-PHENYLACETIC ACID TRIMETHYLSILYL ESTER NA 0.9633 0.5973 1.2656 NA 1.0095 1.2378
DL-Malic acid NA 1.0129 1.2155 0.8056 1.1594 0.9327 0.8419
DL-Pyroglutamic acid NA 1.6025 0.4567 0.8799 1.0385 1.4530 0.9373
D-(+)-Mannose NA 0.8307 1.3139 0.8315 NA 0.6900 1.5572
D-Mannose, 5TMS derivative NA 0.6255 1.2956 NA 0.4305 0.8179 1.4805
D-Ribose, 4TMS derivative NA 1.0215 1.3961 0.7202 NA 0.9311 NA
D-Threitol, 4TMS derivative NA NA 0.9924 0.8843 NA NA 1.1233
D-Xylopyranose, 4TMS derivative NA 0.6891 0.9008 NA 1.1571 NA 1.1257
D-Xylose, 4TMS derivative NA 1.1727 0.9794 NA 0.9591 1.1039 0.8266
Erythritol, 4TMS derivative NA 1.8609 0.5393 0.8760 1.0787 NA 1.0757
Ethamine, 2TMS derivative NA 1.0997 1.0442 0.4013 0.3537 1.5333 NA
Ethylene glycol, 2TMS derivative NA 2.2187 NA NA NA 0.5208 0.7396
Ethyl α-D-glucopyranoside, 4TMS derivative NA 0.0599 0.0640 0.1221 1.2696 0.0648 2.0294
Formononetin NA 0.9109 0.8944 1.3971 1.1645 1.1040 0.8690
GABA NA 0.8544 1.2478 0.7690 1.0817 1.1701 0.6018
Galactose oxime, 6TMS derivative NA 0.7837 1.0545 0.9348 0.7754 0.7699 1.3735
Gibberellin A4 NA 2.9843 0.4376 0.2677 0.3148 0.2655 1.8913
Glutaric acid NA 0.9029 0.6102 0.5550 0.7377 0.8660 2.0054
Glyceric acid NA 0.9029 1.1273 0.8798 0.9784 1.0982 0.7112
Glycocholate NA 1.5215 0.3909 0.1025 0.7173 0.9201 1.5511
Glycylvaline NA 0.9245 0.6812 1.0497 0.5473 1.3374 0.8182
Glyoxylic acid NA 1.1172 1.6509 0.8058 0.6104 0.0343 2.2821
Hirsutine NA 1.4892 0.7516 0.4593 0.8862 0.9349 0.9534
Hirsutrin NA 0.9991 0.9003 1.2945 0.8106 1.0594 1.0033
Hydroxyatrazine NA 1.2539 0.9687 0.6633 1.3423 1.2867 0.6899
Hydroxycotinine, TMS derivative NA 0.8067 1.5311 0.5151 NA 1.1470 NA
Hydroxylamine NA 1.0491 0.8394 1.0849 1.0979 1.0771 0.8907
Hydroxylamine, 3TMS derivative NA 1.1332 NA NA 0.8668 NA NA
Idonic acid, γ-lactone, 4TMS derivavative NA 0.8176 NA NA 1.0221 0.9213 1.1405
Indole-3-acetate NA NA 1.3186 1.4196 0.7446 1.0478 0.8119
Indomethacin NA 1.0713 1.6920 1.0127 0.5521 0.9039 0.9072
ISOBUTYL ACETATE NA 0.4561 2.6497 0.4102 0.5260 0.4846 0.8129
L-5-Oxoproline NA 1.1246 0.7310 1.7765 0.4722 1.0123 0.9100
Lactic Acid, 2TMS derivative NA 1.5619 0.8841 0.9664 1.0341 0.8572 0.7914
L-Arabitol NA 1.0021 1.1851 1.2327 0.7364 1.0801 0.8746
L-Aspartic acid NA 1.2358 1.2322 0.6795 0.3969 1.5798 0.3824
L-Aspartic acid, 2TMS derivative NA 0.5286 0.8684 NA NA 1.3673 NA
Leucine NA 1.6178 0.8858 0.7187 1.3377 0.6043 0.7997
L-Glutamic acid NA 0.9778 0.7888 0.9123 1.1089 1.1139 1.0165
L-Glutamine NA 0.1360 0.1824 0.7193 0.1880 0.0753 3.0332
L-Iditol NA 0.2618 0.3681 1.3897 0.7883 2.3023 0.7717
L-Lactic acid NA 1.0744 1.4020 0.6341 0.5968 0.5093 1.5381
L-Proline NA 0.8570 0.5337 0.9562 0.9880 0.8847 1.6210
L-Serine NA 0.4055 0.3935 0.6752 1.3312 1.6431 1.1325
L-Threonine NA 2.6467 0.1315 4.2610 0.2227 0.2519 0.4549
Luteolin-8-C-glucoside NA 1.6764 1.0924 0.5628 1.1892 0.7031 0.9616
Methoxyamine, TMS derivative NA 1.0911 1.0888 0.5209 0.7085 1.1210 2.3127
METHYL (2R,3R,4S)-3-(TERT-BUTYLDIMETHYLSILYLOXY)-2,4-DIMETHYLHEXANOATE NA 1.2016 NA NA 0.8960 NA 1.2145
Methylmalote NA 0.2900 1.7731 NA 0.9889 0.3497 2.0802
N-alpha-(tert-Butoxycarbonyl)-L-histidine NA 1.4810 0.8468 0.3522 1.1607 1.3876 0.7381
Norspermidine NA 1.0823 2.4325 0.1984 0.1329 0.6939 1.0922
N-PIPEROYLDIETHLAMINE NA 1.0041 0.8723 0.9646 0.8751 0.3313 1.4489
O-Acetylcarnitine NA 0.0127 2.9296 0.0049 0.0167 1.7592 0.0199
Octane, 2,6,6-trimethyl- NA 0.9858 0.9732 0.5360 1.4750 1.0878 0.3631
Octane, 2,7-dimethyl- NA 1.0074 0.7861 1.0808 0.7701 1.1097 1.1779
Octylamine NA 1.9105 0.8394 0.5406 0.9693 0.8523 0.6587
Oleic acid NA 3.4420 0.1037 1.0320 1.4610 0.0732 0.0906
Oxalic acid, 2TMS derivative NA 0.2953 1.4868 NA NA 1.2180 NA
Palmitic acid NA 1.0909 0.8585 0.8881 1.1079 1.0567 0.9050
Palmitic Acid, TMS derivative NA NA NA 1.0377 NA NA 0.9812
pelargonic acid NA 0.9877 1.1070 0.9140 0.9809 1.2495 0.1595
Penicillamine, 3TMS derivative NA 0.7999 0.6357 0.5951 1.9830 1.3838 0.9438
Phosphatidylcholine 22:0-18:2 NA 0.4044 0.9471 0.7877 1.6244 0.6278 0.7663
Phosphatidylcholine lyso 17:1 NA 2.2522 1.4019 0.5587 0.3262 1.1268 0.4669
Phosphoric acid, bis[2,3-bis[(trimethylsilyl)oxy]propyl] trimethylsilyl ester NA NA 1.0000 NA NA NA NA
Phosphoric acid, bis(trimethylsilyl) 2,3-bis[(trimethylsilyl)oxy]propyl ester NA NA NA 1.0570 NA 1.5730 0.7900
piperidine NA 1.3628 1.0915 1.0103 0.7657 0.9596 0.6048
Propal, 2,3-bis[(trimethylsilyl)oxy]-, O-methyloxime, (S)- NA 0.1813 NA 0.4285 0.3786 0.6828 3.3288
Propanoic acid, 2-oxo-3-(trimethylsilyl)-, trimethylsilyl ester NA 0.8548 1.1195 1.2295 0.5872 0.5867 1.3265
Propanoic acid, 3-[[bis[(trimethylsilyl)oxy]phosphinyl]oxy]-2-[(trimethylsilyl)oxy]-, trimethylsilyl ester, (S)- NA NA NA NA 0.9161 NA 1.1679
Propiote NA 1.0667 0.5696 1.1955 0.5463 0.8065 1.6863
Pyridine NA 0.3465 0.7717 2.4882 NA 1.2950 0.8268
Quercetin NA 0.1607 0.8772 NA 0.7965 0.9333 1.8208
quinic acid NA 1.1317 1.3069 0.8406 1.1036 0.7862 0.8265
Quininic acid (5TMS) NA 1.2385 1.3876 0.8211 0.9853 0.7208 0.8535
ribitol NA 1.0733 0.9061 0.6476 1.1639 1.0435 1.0966
Seneciphylline NA 0.7531 0.9524 0.9551 1.7762 0.7485 0.6611
(-)-Shikimic acid NA 1.3404 1.1569 1.0117 1.1241 0.8168 0.6542
Silane, dimethylbis[(trimethylsilyl)methyl]- NA 0.7023 1.1272 NA 0.6961 1.0238 1.5497
Silylamine, 1,1,1-trimethyl-N-[6-(trimethylsiloxy)-2-phthyl]- NA NA NA NA NA 1.0000 NA
Sotalol NA 1.1799 1.6324 0.6901 1.0528 0.9874 0.2765
Sphingomyelin d18:1-C19:0 NA 0.7745 0.9829 0.9607 1.0996 0.2793 1.6860
Sphingomyelin d18:2-C23:0 NA 0.8740 1.0869 0.5118 1.1192 0.9952 1.0744
(S,R)-Noscapine NA 2.2649 0.4505 1.3780 0.2782 0.3387 1.5367
Stearic acid NA 1.5866 0.5255 0.6495 1.2672 0.8361 0.9516
SUCCINIC ACID NA 1.0192 0.9318 0.7812 1.1495 1.2461 0.8187
Sucrose, 8TMS derivative NA 0.8630 1.3295 0.7326 1.1002 0.8628 1.0970
Sulfurous acid, 2-ethylhexyl hexyl ester NA 1.1625 0.3725 1.0699 1.3050 1.2005 0.8585
Terbutaline, N-trifluoroacetyl-O,O,o-tris(trimethylsilyl)deriv. NA NA 0.7860 1.2140 NA NA NA
threo-b-methylaspartate NA 0.7643 0.9381 0.5325 0.7961 0.6958 1.7724
Thymidine NA 0.8717 0.9249 1.1900 NA 1.2528 0.8309
Tranexamic acid, 3TMS derivative NA NA 1.0000 NA NA NA NA
TRANS-1-PROPENE-1,2,3-TRICARBOXYLIC ACID TRI(TRIMETHYLSILYL) ESTER NA 0.9352 0.6648 1.0877 1.1604 NA 1.3266
TRANS-2-BUTENE-1,4-DICARBOXYLIC ACID BIS(TRIMETHYLSILYL) ESTER NA 1.8884 1.8587 0.9622 0.0794 1.2637 0.0674
trans-Cinmic acid NA 1.0159 1.2552 NA 1.1622 0.7047 1.0401
Triethanolamine, 3TMS derivative NA 1.0788 0.9318 NA NA NA 0.9894
TRIS(TRIMETHYLSILYL)METHANE NA 2.1510 0.7677 0.8228 0.3291 0.7375 1.2805
Undecane, 4,7-dimethyl- NA 0.4190 0.8804 1.2283 1.5004 0.6157 1.0533
Valeric acid NA 0.4739 0.9520 0.3673 3.5707 0.4178 0.1034
Valine, N-trimethylsilyl-, trimethylsilyl ester NA NA NA 1.1695 1.0554 NA 0.7751
α-Benzylphenethylamine NA 1.3281 0.8428 1.1034 1.0670 0.9611 0.7226
α-D-Lactose, 8TMS derivative NA 0.8848 NA 1.7331 0.2520 0.0379 1.3056
α-l-Galactofuranoside, methyl 6-deoxy-2,3,5-tris-O-(trimethylsilyl)- NA 0.7365 0.8073 0.9096 0.8492 0.7699 1.3403
α-L-Idopyranuronic acid, 5TMS derivative NA 0.9116 1.0840 0.8774 1.1968 0.9508 0.9295
α-Methyl-L-tyrosine, 3TMS derivative NA NA NA 1.0219 0.8785 NA 1.0685
β-d-Glucopyranoside, 2-[[4-(trimethylsilyl)oxy]phenyl]ethyl, tetrakis(trimethylsilyl) NA NA 0.2354 2.0106 0.7540 NA NA
β-Gentiobiose, octakis(trimethylsilyl) ether, methyloxime (isomer 1) NA NA NA 1.2032 NA 0.5937 NA
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Factors:

F1Time:-
F2Time:0h
F3Time:12h
F4Time:24h
F5Time:48h
F6Time:6h
F7Time:96h
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