Table 1.
Identified metabolites with first column and apparent second column retention times and mass spectral match values. 51 metabolites were located using the data mining techniques. They were identified and quantified using PARAFAC.
| Metabolite Name | Kegg | MV 0.5 h | MV 2 h | MV 4 h | MV 6 h | Col. 1 tR | Col. 2 tR |
|---|---|---|---|---|---|---|---|
| lactate | c00186 | 870 | 861 | 876 | 784 | 462.0 | 0.48 |
| * alanine | c00041 | 819 | 856 | 925 | 926 | 508.5 | 0.49 |
| 3-hydroxy butyric acid | 820 | 811 | 771 | 765 | 567.0 | 0.45 | |
| * valine | c00183 | 942 | 948 | 924 | 945 | 631.5 | 0.48 |
| benzoic acid | 904 | 885 | 922 | 917 | 659.0 | 0.68 | |
| octanoic acid | 912 | 903 | 893 | 911 | 673.0 | 0.49 | |
| * leucine | c00123 | 938 | 946 | 876 | 934 | 690.0 | 0.48 |
| * CoA fragment | c00010 | 958 | 850 | 946 | 944 | 691.0 | 1.04 |
| * glycerol | c00116 | 958 | 949 | 955 | 954 | 693.0 | 0.3 |
| * isoleucine | c00407 | 945 | 941 | 935 | 941 | 714.0 | 0.46 |
| * proline | c00148 | 858 | 833 | 850 | 851 | 716.0 | 0.48 |
| * succinate | c00042 | 951 | 935 | 943 | 942 | 726.0 | 0.72 |
| * glycine | c00037 | 923 | 835 | 712 | 727.5 | 0.47 | |
| * uracil | c00106 | 917 | 925 | 905 | 891 | 753.0 | 0.49 |
| * fumarate | c00122 | 895 | 828 | 778 | 932 | 759.0 | 0.83 |
| o-toluic acid | 863 | 842 | 870 | 864 | 779.0 | 0.48 | |
| * serine | c00065 | 788 | 826 | 865 | 782.0 | 0.45 | |
| pyrrole-2-carboxylic acid | 748 | 722 | 761 | 796.5 | 0.36 | ||
| * threonine | c00188 | 969 | 963 | 953 | 956 | 810.0 | 0.46 |
| * arginine | c00062b | 907 | 961 | 961 | 952 | 867.0 | 0.52 |
| homoserine | 786 | 727 | 836 | 814 | 867.0 | 0.43 | |
| * malate | c00149 | 913 | 904 | 898 | 921 | 902.5 | 0.58 |
| 2-piperidinecarboxylic acid | 727 | 737 | 714 | 720 | 910.5 | 0.69 | |
| * aspartic acid | c00049 | 954 | 950 | 921 | 950 | 933.0 | 0.61 |
| * methionine | c00073 | 935 | 881 | 948 | 900 | 934.5 | 0.69 |
| * glutamic acid | c00025 | 963 | 971 | 947 | 948 | 1021.0 | 0.6 |
| ribofuranose | 812 | 724 | 1022.0 | 0.24 | |||
| * phenylalanine | c00079 | 962 | 956 | 942 | 937 | 1030.0 | 0.52 |
| * asparginine | c00152 | 924 | 929 | 941 | 946 | 1066.0 | 0.78 |
| * UDP/glucose | c00029 | 900 | 889 | 842 | 920 | 1101.0 | 0.63 |
| orotic acid | 819 | 807 | 856 | 746 | 1127.0 | 0.46 | |
| * glycerol-3-phosphate | c00093b | 893 | 882 | 913 | 927 | 1146.0 | 0.9 |
| * glucose-1-phosphate | c00103 | 871 | 868 | 900 | 909 | 1153.0 | 0.32 |
| * glutamine | c00064 | 951 | 955 | 945 | 941 | 1156.0 | 0.85 |
| * galactose | 906 | 942 | 895 | 1255.5 | 0.29 | ||
| gluconic acid | 814 | 780 | 1266.0 | 0.57 | |||
| * histidine | c00135 | 808 | 871 | 931 | 929 | 1267.5 | 0.88 |
| * lysine | c00047 | 964 | 954 | 951 | 939 | 1269.0 | 0.43 |
| * glucose b | c00031b | 926 | 916 | 951 | 949 | 1279.0 | 0.3 |
| * tyrosine | c00082b | 945 | 802 | 959 | 946 | 1279.5 | 0.58 |
| * mannitol | c00392 | 942 | 918 | 940 | 945 | 1296.0 | 0.3 |
| glucose | 889 | 859 | 901 | 876 | 1320.0 | 0.25 | |
| heptadecanoic acid | 882 | 864 | 883 | 881 | 1411.5 | 0.41 | |
| * D-ribulose-5-phosphate | c00199 | 736 | 765 | 819 | 725 | 1420.5 | 0.54 |
| tryptophan | 894 | 938 | 880 | 930 | 1479.0 | 0.66 | |
| * stearic acid | c01530 | 947 | 839 | 894 | 942 | 1482.0 | 0.43 |
| * 6-phospho-D-gluconate | c00345 | 857 | 913 | 886 | 787 | 1624.5 | 0.56 |
| methanamine | 713 | 677 | 744 | 718 | 1639.5 | 0.2 | |
| glucose-6-phosphate | 862 | 829 | 852 | 816 | 1702.5 | 0.57 | |
| * fructose-1,6-bisphosphate | c05378 | 808 | 867 | 835 | 1832.0 | 1.35 | |
| * trehalose | 949 | 934 | 958 | 955 | 1858.8 | 0.63 |
Metabolites further confirmed by retention time are indicated with an asterisk.