Table 1.
Pathway | m/z | Retention time (min) | Adduct | Error (ppm) | KEGG compound | Compound name | Molecular formula |
---|---|---|---|---|---|---|---|
Starch and sucrose metabolism | 343.1232 | 1.6 | M + H | 0.000240566 | C00185 | Cellobiose | C12H22O11 |
219.0263 | 1.0 | M + K | 0.000148933 | C00095 or C00031 | d-Fructose or d-glucose | C6H12O6 | |
505.1755 | 1.6 | M + H | 0.000743043 | C00721 | Dextrin | (C12H20O10)n | |
210.0337 | 7.7 | M − 2H[2−] | 0.000264633 | C16688 | Sucrose 6-phosphate | C12H23O14P | |
503.1619 | 1.6 | M − H | 0.000140291 | C00721 | Dextrin | (C12H20O10)n | |
Glyoxylate and dicarboxylate metabolism | 175.0232 | 2.6 | M + H | 0.000531391 | C00417 | cis-Aconitic acid | C6H6O6 |
135.0284 | 1.4 | M + H | 0.000341869 | C00149 | Malic acid | C4H6O5 | |
148.0606 | 0.9 | M + H | 0.000150252 | C00025 | l-Glutamic acid | C5H9NO4 | |
129.0179 | 2.6 | M − H2O + H | 0.000333869 | C00026 | Oxoglutaric acid | C5H6O5 | |
119.0333 | 1.0 | M + H | 0.000546247 | C00042 | Succinic acid | C4H6O4 | |
Alanine, aspartate and glutamate metabolism | 129.0179 | 2.6 | M − NH3 + H | 0.000418284 | C00940 | 2-Oxoglutaramic acid | C5H7NO4 |
117.0177 | 0.7 | M + H | 0.000538683 | C00122 | Fumaric acid | C4H4O4 | |
146.0809 | 1.0 | M − HCOOK + H | 0.000166122 | C03090 | 5-Phosphoribosylamine | C5H12NO7P | |
325.0928 | 7.5 | M + Cl[−] | 0.001288772 | C03406 | l-Arginosuccinic acid | C10H18N4O6 | |
128.0352 | 0.9 | M + ACN − H | 8.38E-05 | C00022 | Pyruvate | C3H4O3 | |
Arginine and proline metabolism | 146.1648 | 0.6 | M + H | 0.00030209 | C00315 | Spermidine | C7H19N3 |
148.0606 | 0.9 | M + H | 0.000150252 | C05938 | l-4-Hydroxyglutamate semialdehyde | C5H9NO4 | |
102.0544 | 0.9 | M − CO + H | 0.000409762 | C04281 | l-1-Pyrroline-3-hydroxy-5-carboxylate | C5H7NO3 | |
146.0809 | 1.0 | M + H | 0.00022109 | C02946 | 4-Acetamidobutanoate | C6H11NO3 | |
119.0333 | 1.0 | M − CO2 + H | 0.000575491 | C05946 | d-4-Hydroxy-2-oxoglutarate | C5H6O6 | |
Glutathione metabolism | 657.1498 | 8.3 | M + HCOO | 0.000240802 | C00127 | Glutathione disulfide | C20H32N6O12S2 |
128.0352 | 0.9 | M − H2O − H | 5.26E − 05 | C00025 | l-Glutamic acid | C5H9NO4 | |
Glycine, serine and threonine metabolism | 146.0461 | 0.9 | M + ACN-H | 0.000182687 | C00258 | Glyceric acid | C3H6O4 |
233.9926 | 0.9 | M + Cl | 0.000842469 | C01102 | O-Phospho-l-homoserine | C4H10NO6P |