Table 1.
Retention time, mass accuracy, signal intensity, and quantitative reproducibility for 137 metabolites detected from Saccharomyces cerevisiae extract
| Metabolite | Neutral formula |
Theoretical mass |
Observed mass |
Mass error (ppm) |
Retention time (min) |
Signal (peak height) |
RSD (%) |
|---|---|---|---|---|---|---|---|
| pyruvate | C3H4O3 | 87.0088 | 87.0088 | 0.0 | 8.3 | 746625 | 3.3 |
| alanine | C3H7NO2 | 88.0404 | 88.0404 | 0.0 | 1 | 67324 | 13.3 |
| 4-aminobutyrate | C4H9NO2 | 102.0561 | 102.0561 | 0.0 | 4.5 | 931637 | 2.1 |
| serine | C3H7NO3 | 104.0353 | 104.0353 | 0.0 | 1 | 334496 | 5.7 |
| glycerate | C3H6O4 | 105.0193 | 105.0194 | 1.0 | 6.3 | 23659 | 28.4 |
| proline | C5H9NO2 | 114.0561 | 114.0561 | 0.0 | 1.12 | 68602 | 9.4 |
| fumarate | C4H4O4 | 115.0037 | 115.0039 | 1.7 | 13.4 | 431531 | 1.7 |
| 2-keto-isovalerate | C5H8O3 | 115.0401 | 115.0402 | 0.9 | 13.06 | 482462 | 1.9 |
| indole | C8H7N | 116.0506 | 116.0506 | 0.0 | 7.5 | 2428 | 8.6 |
| valine | C5H11NO2 | 116.0717 | 116.0718 | 0.9 | 1 | 732170 | 3.6 |
| succinate | C4H6O4 | 117.0193 | 117.0195 | 1.7 | 11.6 | 159916 | 1.5 |
| threonine/homoserine* | C4H9NO3 | 118.051 | 118.051 | 0.0 | 1 | 625574 | 10.8 |
| cysteine | C3H7NO2S | 120.0125 | 120.0124 | −0.8 | 1.1 | 2531 | 14.3 |
| nicotinate | C6H5NO2 | 122.0248 | 122.0249 | 0.8 | 11.2 | 479925 | 1.8 |
| citraconic acid | C5H6O4 | 129.0193 | 129.0196 | 2.3 | 12.95 | 501333 | 4.1 |
| hydroxyproline | C5H9NO3 | 130.051 | 130.0509 | −0.8 | 1.1 | 4612 | 16.6 |
| N-acetyl-L-alanine | C5H9NO3 | 130.051 | 130.0511 | 0.8 | 7.97 | 36010 | 3.1 |
| leucine/isoleucine* | C6H13NO2 | 130.0874 | 130.0874 | 0.0 | 1.9 | 459288 | 9.4 |
| oxaloacetate | C4H4O5 | 130.9986 | 130.9986 | 0.0 | 13.64 | 999 | 11.9 |
| asparagine | C4H8N2O3 | 131.0462 | 131.0462 | 0.0 | 1 | 345435 | 7.7 |
| hydroxyisocaproic acid | C6H12O3 | 131.0714 | 131.0715 | 0.8 | 14.35 | 77875 | 2.9 |
| ornithine | C5H12N2O2 | 131.0826 | 131.0825 | −0.8 | 1 | 1799867 | 10.4 |
| aspartate | C10H16N2O3S | 132.0302 | 132.0302 | 0.0 | 4.4 | 1064408 | 4.4 |
| malate | C4H6O5 | 133.0143 | 133.0145 | 1.5 | 12.7 | 638679 | 1.1 |
| homocysteine | C4H9NO2S | 134.0281 | 134.028 | −0.7 | 1 | 5919 | 8.8 |
| p-aminobenzoate | C7H7NO2 | 136.0404 | 136.0403 | −0.7 | 8.7 | 1756 | 21.3 |
| p-hydroxybenzoate | C7H6O3 | 137.0244 | 137.0245 | 0.7 | 10.88 | 3153 | 8.7 |
| acetylphosphate | C2H5O5P | 138.9802 | 138.9803 | 0.7 | 12.38 | 2487 | 7 |
| histidinol | C6H11N3O | 140.0829 | 140.0831 | 1.4 | 0.8 | 2851 | 14.1 |
| αεταρατυλγoτεκ– | C5H6O5 | 145.0143 | 145.0144 | 0.7 | 13.1 | 242708 | 4 |
| glutamine | C5H10N2O3 | 145.0619 | 145.0618 | −0.7 | 1 | 7112816 | 6.3 |
| lysine | C6H14N2O2 | 145.0983 | 145.0984 | 0.7 | 0.8 | 88482 | 5.3 |
| O-acetyl-L-serine | C5H9NO4 | 146.0459 | 146.0456 | −2.1 | 1.1 | 2992 | 16.3 |
| glutamate | C5H9NO4 | 146.0459 | 146.0459 | 0.0 | 4.6 | 2337096 | 1 |
| 2-hydroxy-2-methylbutanedioic acid | C5H8O5 | 147.0299 | 147.0302 | 2.0 | 12.6 | 440951 | 6.3 |
| methionine | C5H11NO2S | 148.0438 | 148.0438 | 0.0 | 1.6 | 158639 | 6.4 |
| hydroxyphenylacetic acid | C8H8O3 | 151.0401 | 151.0403 | 1.3 | 14.8 | 1541 | 9.1 |
| histidine | C6H9N3O2 | 154.0622 | 154.0623 | 0.6 | 0.8 | 250706 | 9.7 |
| orotate | C5H4N2O4 | 155.0098 | 155.0101 | 1.9 | 8.1 | 8437 | 13.6 |
| dihydroorotate | C5H6N2O4 | 157.0255 | 157.0255 | 0.0 | 6.8 | 7360 | 9.9 |
| allantoin | C4H6N4O3 | 157.0367 | 157.0358 | −5.7 | 0.82 | 32477 | 5.2 |
| indole-3-carboxylic acid | C9H7NO2 | 160.0404 | 160.0406 | 1.2 | 14.4 | 8789 | 6.4 |
| aminoadipic acid | C6H11NO4 | 160.0615 | 160.0615 | 0.0 | 4.33 | 43651 | 3.3 |
| phenylpyruvate | C9H8O3 | 163.0401 | 163.0402 | 0.6 | 15.1 | 13865 | 7.3 |
| phenylalanine | C9H11NO2 | 164.0717 | 164.0717 | 0.0 | 4.1 | 159499 | 6.5 |
| phenyllactic acid | C9H10O3 | 165.0557 | 165.0559 | 1.2 | 14.82 | 20423 | 7.4 |
| quinolinate | C7H5NO4 | 166.0146 | 166.0146 | 0.0 | 13.58 | 5908 | 10.7 |
| phosphoenolpyruvate | C3H5O6P | 166.9751 | 166.9752 | 0.6 | 13.7 | 6117 | 1.8 |
| pyridoxine | C8H11NO3 | 168.0666 | 168.0667 | 0.6 | 1.8 | 83996 | 15.1 |
| D-glyceraldehdye-3-phosphate | C3H7O6P | 168.9908 | 168.9907 | −0.6 | 7.3 | 7245 | 5.7 |
| dihydroxyacetone phosphate (DHAP) | C3H7O6P | 168.9908 | 168.9908 | 0.0 | 9.3 | 69141 | 3 |
| sn-glycerol-3-phosphate | C3H9O6P | 171.0064 | 171.0065 | 0.6 | 7.3 | 291568 | 3.9 |
| aconitate | C6H6O6 | 173.0092 | 173.0092 | 0.0 | 13.8 | 160846 | 6.8 |
| N-acetyl-L-ornithine | C7H14N2O3 | 173.0932 | 173.093 | −1.2 | 1 | 249359 | 9.9 |
| arginine | C10H14N5O7P | 173.1044 | 173.1045 | 0.6 | 0.8 | 240015 | 13 |
| citrulline | C6H13N3O3 | 174.0884 | 174.0882 | −1.1 | 0.9 | 2308219 | 9.4 |
| N-carbamoyl-L-aspartate | C5H8N2O5 | 175.036 | 175.0363 | 1.7 | 12.6 | 34300 | 2.7 |
| 2-isopropylmalic acid | C7H12O5 | 175.0612 | 175.0613 | 0.6 | 13.94 | 2251182 | 1.9 |
| glucono-δ-lactone | C6H10O6 | 177.0405 | 177.0406 | 0.6 | 6.59 | 54726 | 13.9 |
| hydroxyphenylpyruvate | C9H8O4 | 179.035 | 179.0351 | 0.6 | 13.58 | 5208 | 7.7 |
| tyrosine | C9H11NO3 | 180.0666 | 180.0667 | 0.6 | 2 | 23290 | 11.4 |
| 3-phospho-serine | C3H8NO6P | 184.0017 | 184.0017 | 0.0 | 8.2 | 2789 | 10.1 |
| 3-phosphoglycerate | C3H7O7P | 184.9857 | 184.9859 | 1.1 | 13.58 | 113737 | 30.2 |
| N-acetyl-glutamine | C7H12N2O4 | 187.0724 | 187.0725 | 0.5 | 7 | 374275 | 1.9 |
| acetyllysine | C8H16N2O3 | 187.1088 | 187.1089 | 0.5 | 1.2 | 120124 | 4.2 |
| kynurenic acid | C10H7NO3 | 188.0353 | 188.0353 | 0.0 | 14.22 | 5987 | 9.8 |
| N-acetyl-glutamate | C7H11NO5 | 188.0564 | 188.0567 | 1.6 | 13 | 956618 | 3.3 |
| citrate/isocitrate* | C6H8O7 | 191.0197 | 191.0198 | 0.5 | 13.6 | 1350132 | 0.7 |
| 2-dehydro-D-gluconate | C6H10O7 | 193.0354 | 193.0354 | 0.0 | 5 | 3770 | 4.8 |
| D-gluconate | C6H12O7 | 195.051 | 195.0511 | 0.5 | 5.8 | 210301 | 4.8 |
| D-erythrose-4-phosphate | C4H9O7P | 199.0013 | 199.0014 | 0.5 | 7.45 | 23954 | 6.7 |
| tryptophan | C11H12N2O2 | 203.0826 | 203.0826 | 0.0 | 7.6 | 47267 | 3.2 |
| xanthurenic acid | C10H7NO4 | 204.0302 | 204.0304 | 1.0 | 13.9 | 9495 | 15.5 |
| D-glucarate | C6H10O8 | 209.0303 | 209.0305 | 1.0 | 13 | 627 | 28.7 |
| pantothenate | C9H17NO5 | 218.1034 | 218.1035 | 0.5 | 11 | 504663 | 3.1 |
| cystathionine | C7H14N2O4S | 221.0602 | 221.0598 | −1.8 | 1 | 29616 | 4.4 |
| ribose-5-phosphate | C5H11O8P | 229.0119 | 229.0119 | 0.0 | 7.2 | 103275 | 3.7 |
| cytidine | C9H13N3O5 | 242.0783 | 242.0782 | −0.4 | 1.2 | 1704 | 27 |
| uridine | C9H12N2O6 | 243.0623 | 243.0622 | −0.4 | 2.1 | 79656 | 3.7 |
| biotin | C10H16N2O3S | 243.0809 | 243.0811 | 0.8 | 12.6 | 3822 | 9 |
| shikimate-3-phosphate | C7H11O8P | 253.0119 | 253.0121 | 0.8 | 13.44 | 25262 | 7.2 |
| D-glucono-δ-lactone-6-phosphate | C6H11O9P | 257.0068 | 257.0068 | 0.0 | 6.17 | 4570 | 14 |
| D-glucosamine-1/6-phosphate* | C6H14NO8P | 258.0384 | 258.0387 | 1.2 | 1.5 | 6274 | 29.8 |
| fructose-6-phosphate | C6H13O9P | 259.0224 | 259.0225 | 0.4 | 7.3 | 67097 | 4.6 |
| glucose-6-phosphate | C6H13O9P | 259.0224 | 259.0225 | 0.4 | 6.9 | 594878 | 1.9 |
| thiamine | C12H16N4OS | 263.0972 | 263.0973 | 0.4 | 0.8 | 404390 | 9.9 |
| 2,3-diphosphoglycerate | C3H8O10P2 | 264.952 | 264.9522 | 0.8 | 14.68 | 48631 | 3.3 |
| inosine | C10H12N4O5 | 267.0735 | 267.0736 | 0.4 | 3.6 | 5219 | 14.1 |
| 6-phospho-D-gluconate | C6H13O10P | 275.0174 | 275.0176 | 0.7 | 13.38 | 249507 | 2.8 |
| 1-methyladenosine | C11H15N5O4 | 280.1051 | 280.104 | −3.9 | 1 | 1031 | 32.1 |
| guanosine | C10H13N5O5 | 282.0844 | 282.0845 | 0.4 | 4.2 | 1155 | 2 |
| S-methyl-5'-thioadenosine | C11H15N5O3S | 296.0823 | 296.0828 | 1.7 | 11.6 | 1123 | 21.9 |
| 7-methylguanosine | C11H16N5O5 | 297.1079 | 297.1068 | −3.7 | 1.16 | 1104 | 19.2 |
| N-acetyl-D-glucosamine-1/6-phosphate* | C8H16NO9P | 300.049 | 300.0492 | 0.7 | 7.3 | 27244 | 1.4 |
| glutathione | C10H17N3O6S | 306.0765 | 306.0766 | 0.3 | 8 | 2002776 | 2.9 |
| thymidine-5'-phosphate (dTMP) | C10H15N2O8P | 321.0493 | 321.0496 | 0.9 | 11.27 | 1640 | 12.9 |
| cytidine-5'-phosphate (CMP) | C9H14N3O8P | 322.0446 | 322.0451 | 1.6 | 8.7 | 1944 | 17.1 |
| Uridine-5'-monophosphate (UMP) | C9H13N2O9P | 323.0286 | 323.0291 | 1.5 | 10.2 | 8410 | 13.1 |
| 3',5'-cyclic AMP | C10H12N5O6P | 328.0453 | 328.0458 | 1.5 | 12.6 | 3287 | 10.6 |
| fructose-1,6-bisphosphate | C6H14O12P2 | 338.9888 | 338.9891 | 0.9 | 13.5 | 1405676 | 5.6 |
| trehalose/sucrose/cellobiose* | C12H22O11 | 341.109 | 341.1089 | −0.3 | 1.18 | 80239 | 8.8 |
| adenosine-5'-phosphate (AMP) | C10H14N5O7P | 346.0558 | 346.0562 | 1.2 | 11.3 | 35081 | 7.6 |
| inosine-5'-phosphate (IMP) | C10H13N4O8P | 347.0398 | 347.0403 | 1.4 | 10.7 | 13453 | 9.2 |
| guanosine-5'-phosphate (GMP) | C10H14N5O8P | 362.0507 | 362.0512 | 1.4 | 10.7 | 10006 | 4.8 |
| xanthosine-5-phosphate | C10H13N4O9P | 363.0347 | 363.0356 | 2.5 | 12.7 | 2887 | 8.6 |
| orotidine-5'-phosphate | C10H13N2O11P | 367.0184 | 367.0188 | 1.1 | 13.58 | 1278 | 25.8 |
| riboflavin | C17H20N4O6 | 375.131 | 375.1319 | 2.4 | 12.2 | 885 | 6.2 |
| S-adenosyl-L-homocysteine | C10H12N5O6P | 383.1143 | 383.1149 | 1.6 | 6.1 | 10200 | 11 |
| 5-phosphoribosyl-1-pyrophosphate | C5H13O14P3 | 388.9446 | 388.9452 | 1.5 | 14.94 | 27112 | 7.7 |
| thymidine-5'-diphosphate (dTDP) | C10H16N2O11P2 | 401.0157 | 401.0161 | 1.0 | 13.58 | 1430 | 40.7 |
| cytidine-5'-diphosphate (CDP) | C9H15N3O11P2 | 402.0109 | 402.0115 | 1.5 | 13.3 | 7945 | 12.3 |
| uridine-5'-diphosphate (UDP) | C9H14N2O12P2 | 402.9949 | 402.9952 | 0.7 | 13.5 | 31368 | 4 |
| trehalose-6-Phosphate | C12H23O14P | 421.0753 | 421.0757 | 0.9 | 7.2 | 21367 | 12.1 |
| adenosine-5'-diphosphate (ADP) | C10H15N5O10P2 | 426.0221 | 426.0227 | 1.4 | 13.7 | 170373 | 4.5 |
| guanosine-5'-diphosphate (GDP) | C10H15N5O11P2 | 442.0171 | 442.0174 | 0.7 | 13.5 | 28920 | 7 |
| CDP-ethanolamine | C11H20N4O11P2 | 445.0531 | 445.0536 | 1.1 | 6.38 | 3180 | 12 |
| flavin mononucleotide (FMN) | C17H21N4O9P | 455.0974 | 455.0981 | 1.5 | 14.2 | 13753 | 6.6 |
| dCTP | C9H16N3O13P3 | 465.9823 | 465.9829 | 1.3 | 14.8 | 6439 | 7.6 |
| thymidine 5'-triphosphate (dTTP) | C10H17N2O14P3 | 480.982 | 480.9824 | 0.8 | 14.94 | 38064 | 9.2 |
| cytidine-5'-triphosphate (CTP) | C9H16N3O14P3 | 481.9772 | 481.9779 | 1.5 | 14.8 | 160273 | 7.7 |
| uridine-5'-triphosphate (UTP) | C9H15N2O15P3 | 482.9612 | 482.9619 | 1.4 | 15 | 989523 | 6.8 |
| dATP | C10H16N5O12P3 | 489.9936 | 489.9941 | 1.0 | 14.94 | 9053 | 10.2 |
| adenosine-5'-triphosphate (ATP) | C10H16N5O13P3 | 505.9885 | 505.9889 | 0.8 | 15.1 | 1449520 | 5 |
| guanosine-5'-triphosphate (GTP) | C10H16N5O14P3 | 521.9834 | 521.9839 | 1.0 | 15 | 170050 | 8.2 |
| UDP-D-glucose | C15H24N2O17P2 | 565.0477 | 565.0482 | 0.9 | 13.25 | 670930 | 3.1 |
| UDP-N-acetyl-glucosamine | C17H27N3O17P2 | 606.0743 | 606.0748 | 0.8 | 13.27 | 1159364 | 2.9 |
| glutathione disulfide | C20H32N6O12S2 | 611.1447 | 611.1458 | 1.8 | 12.8 | 142342 | 8.6 |
| nicotinamide adenine dinucleotide (NAD+) | C21H27N7O14P2 | 662.1019 | 662.1024 | 0.8 | 8.6 | 529138 | 2.4 |
| nicotinamide adenine dinucleotide reduced (NADH) |
C21H29N7O14P2 | 664.1175 | 664.1187 | 1.8 | 13.9 | 5125 | 10.3 |
| dephospho-CoA | C21H35N7O13P2S | 686.1416 | 686.1451 | 5.1 | 14.8 | 623 | 18.9 |
| nicotinamide adenine dinucleotide phosphate (NADP+) |
C21H28N7O17P3 | 742.0682 | 742.0687 | 0.7 | 13.5 | 20534 | 8.3 |
| nicotinamide adenine dinucleotide phosphate reduced (NADPH) |
C21H30N7O17P3 | 744.0838 | 744.0845 | 0.9 | 14.87 | 57597 | 7.3 |
| coenzyme A | C21H36N7O16P3S | 766.1079 | 766.1079 | 0.0 | 15.5 | 3194 | 28.1 |
| flavin adenine dinucleotide (FAD) | C27H33N9O15P2 | 784.1498 | 784.1503 | 0.6 | 15 | 16629 | 9.5 |
| acetyl-CoA | C23H38N7O17P3S | 808.1185 | 808.119 | 0.6 | 15.6 | 103422 | 13.9 |
| malonyl-coA | C24H38N7O19P3S | 852.1083 | 852.1105 | 2.6 | 15.6 | 2979 | 11.8 |
| 3-hydroxy-3-methylglutaryl-CoA | C27H44N7O20P3S | 910.1502 | 910.1516 | 1.5 | 15.72 | 5296 | 4.9 |
*
indicates structural isomers that are not separated with current method.