Ionization mode | Metabolite no. | Adduct | RT(s) | m/z | Metabolite | VIP | Fold-change | P-value |
---|---|---|---|---|---|---|---|---|
ESI(+) | 1 | (M + H-H2O)+ | 458.83 | 120.08 | Tyramine | 2.65 | 1.47 | 0.0049 |
ESI(+) | 2 | (M + H)+ | 253.46 | 447.13 | Sissotrin | 1.48 | 3.91 | 0.0006 |
ESI(+) | 3 | (M + H)+ | 186.58 | 170.08 | Pyridoxine | 1.12 | 1.52 | 0.0006 |
ESI(+) | 4 | (M + H)+ | 489.09 | 220.12 | Pantothenate | 1.58 | 1.80 | 0.0000 |
ESI(+) | 5 | (M + H)+ | 190.21 | 431.13 | Ononin | 2.70 | 3.83 | 0.0196 |
ESI(+) | 6 | (M + H)+ | 190.05 | 269.08 | Formononetin | 1.52 | 3.69 | 0.0182 |
ESI(+) | 7 | (M + H)+ | 646.43 | 146.09 | 4-Guanidinobutyric acid | 1.12 | 1.37 | 0.0000 |
ESI(+) | 8 | (M + H-H2O)+ | 285.03 | 313.27 | 1-Hexadecanoyl-sn-glycerol | 1.41 | 1.50 | 0.0260 |
ESI(−) | 9 | (M-H)- | 377.88 | 151.06 | Xylitol | 3.23 | 1.56 | 0.0001 |
ESI(−) | 10 | (M-H)- | 62.82 | 137.02 | Salicylic acid | 3.66 | 2.29 | 0.0109 |
ESI(−) | 11 | (M-H)- | 402.66 | 277.12 | Pantetheine | 1.19 | 2.47 | 0.0000 |
ESI(−) | 12 | (M + CH3COO)- | 265.12 | 207.09 | Mevalonic acid | 2.00 | 1.88 | 0.0139 |
ESI(−) | 13 | (M-H)- | 458.41 | 203.08 | L-Tryptophan | 2.33 | 1.74 | 0.0265 |
ESI(−) | 14 | (M-H)- | 133.56 | 135.03 | L-Threonate | 1.06 | 1.30 | 0.0042 |
ESI(−) | 15 | (M-H)- | 456.39 | 164.07 | L-Phenylalanine | 1.63 | 1.34 | 0.0143 |
ESI(−) | 16 | (M-H)- | 134.08 | 89.02 | Glyceraldehyde | 1.32 | 1.23 | 0.0136 |
ESI(−) | 17 | (M-H)- | 117.76 | 153.02 | Gentisic acid | 2.17 | 1.68 | 0.0364 |
ESI(−) | 18 | (M + CH3COO)- | 539.79 | 181.07 | D-Threitol | 1.31 | 1.69 | 0.0001 |
ESI(−) | 19 | (M + CH3COO)- | 486.17 | 209.07 | D-Ribose | 1.16 | 1.48 | 0.0001 |
ESI(−) | 20 | (M + CH3COO)- | 465.33 | 223.08 | D-Quinovose | 3.74 | 2.29 | 0.0000 |
ESI(−) | 21 | (M-H)- | 276.68 | 179.06 | D-Mannose | 1.77 | 1.58 | 0.0009 |
ESI(−) | 22 | (M-H)- | 550.77 | 89.02 | DL-lactate | 2.00 | 1.19 | 0.0070 |
ESI(−) | 23 | (M + Na-2H)- | 173.53 | 209.12 | 3-Hydroxycapric acid | 1.72 | 1.56 | 0.0221 |
ESI(−) | 24 | (M + CH3COO)- | 673.63 | 237.06 | 2-Dehydro-3-deoxy-D-gluconate | 2.37 | 1.34 | 0.0030 |
ESI(+) | 25 | (M + H)+ | 696.52 | 246.18 | Val-Lys | 1.15 | 0.72 | 0.0362 |
ESI(+) | 26 | (M + H)+ | 656.61 | 274.19 | Val-Arg | 2.16 | 0.67 | 0.0061 |
ESI(+) | 27 | (M + CH3CN + H)+ | 79.12 | 261.15 | trans-Zeatin | 1.39 | 0.35 | 0.0487 |
ESI(+) | 28 | (M + H)+ | 105.57 | 123.06 | Nicotinamide | 7.09 | 0.61 | 0.0243 |
ESI(+) | 29 | (M + H)+ | 684.47 | 147.08 | L-Glutamine | 1.70 | 0.76 | 0.0159 |
ESI(+) | 30 | (M + H)+ | 730.92 | 148.06 | L-Glutamic acid | 2.26 | 0.79 | 0.0130 |
ESI(+) | 31 | (M + H)+ | 692.74 | 133.06 | L-Asparagine | 2.27 | 0.58 | 0.0017 |
ESI(+) | 32 | (M + H)+ | 613.65 | 288.20 | Ile-Arg | 2.19 | 0.66 | 0.0034 |
ESI(+) | 33 | (M + H)+ | 402.69 | 152.06 | Guanine | 2.20 | 0.56 | 0.0164 |
ESI(+) | 34 | (M + H)+ | 730.92 | 130.05 | D-Pyroglutamic acid | 1.95 | 0.81 | 0.0193 |
ESI(+) | 35 | (M + H)+ | 71.69 | 271.06 | Apigenin | 6.28 | 0.30 | 0.0265 |
ESI(+) | 36 | (M + H)+ | 677.16 | 87.04 | 4-Hydroxybutanoic acid lactone | 2.90 | 0.81 | 0.0002 |
ESI(+) | 37 | (M + H)+ | 677.15 | 104.07 | 4-Aminobutyric acid | 2.58 | 0.82 | 0.0004 |
ESI(+) | 38 | (M + H)+ | 338.63 | 496.34 | 1-Hexadecanoyl-sn-glycero-3-phosphocholine | 2.17 | 0.68 | 0.0271 |
ESI(−) | 39 | (M-H)- | 145.45 | 111.02 | Uracil | 1.77 | 0.49 | 0.0010 |
ESI(−) | 40 | (M-H)- | 534.46 | 227.13 | Traumatic Acid | 2.23 | 0.63 | 0.0166 |
ESI(−) | 41 | (M-H)- | 796.59 | 133.01 | L-Malic acid | 1.34 | 0.87 | 0.0327 |
ESI(−) | 42 | (M-H)- | 730.88 | 146.05 | L-Glutamate | 2.28 | 0.83 | 0.0483 |
ESI(−) | 43 | (M-H)- | 781.63 | 195.05 | Galactonic acid | 1.13 | 0.61 | 0.0423 |
ESI(−) | 44 | (M-H)- | 277.29 | 134.05 | Adenine | 11.09 | 0.63 | 0.0010 |
ESI(−) | 45 | (M-H)- | 688.71 | 113.04 | Dihydrouracil | 2.37 | 0.52 | 0.0021 |
ESI(−) | 46 | (M-H)- | 595.57 | 163.04 | 4-Hydroxycinnamic acid | 1.39 | 0.65 | 0.0077 |
ESI(−) | 47 | (M + Na-2H)- | 113.11 | 237.15 | 3-Hydroxydodecanoic acid | 1.44 | 0.48 | 0.0129 |
ESI(−) | 48 | (M-H2O-H)- | 558.25 | 141.02 | 2-Oxoadipic acid | 1.29 | 0.83 | 0.0063 |
ESI(−) | 49 | (M-H)- | 202.24 | 133.05 | 2,3-Dihydroxy-3-methylbutyric acid | 3.57 | 0.40 | 0.0014 |