| 胸腺嘧啶Thymine | 0.000704 | 4.7 | [M+H]- | C5H6N2O2 | 125.036 | 1 |
| 脱氧肌苷Deoxyinosine | 0.001465 | 4.7 | [M+H]- | C10H12N4O4 | 251.079 | -0.1 |
| 尿嘧啶Uracil | 7.01E-08 | 4 | [M+H]+ | C4H4N2O2 | 113.035 | 2.7 |
| 尿苷Uridine | 3.45E-07 | 4.1 | [M+H]- | C9H12N2O6 | 243.062 | 1.3 |
| 尿酸Urocanic acid | 2.92E-07 | 2 | [M+H]+ | C6H6N2O2 | 139.05 | -1 |
| 鸟嘌呤Guanine | 0.007398 | 1.6 | [M+H]+ | C5H5N5O | 152.057 | 0.2 |
| 鸟苷Guanosine | 2.98E-08 | 4.7 | [M+H]+ | C10H13N5O5 | 284.099 | -0.4 |
| 次黄嘌呤Hypoxanthine | 3.25E-08 | 2.7 | [M+H]+ | C5H4N4O | 137.046 | 0.4 |
| 胞苷Cytidine | 1.95E-07 | 1.6 | [M+H]+ | C9H13N3O5 | 244.093 | -1.2 |
| 胞苷一磷酸Cytidine monophosphate | 1.50E-08 | 2.1 | [M+H]+ | C9H14N3O8P | 324.059 | -1.3 |
| 肌苷Inosine | 7.14E-09 | 4.7 | [M+H]+ | C10H12N4O5 | 269.088 | -1.2 |
| 胞嘧啶Cytosine | 2.03E-07 | 1.6 | [M+H]+ | C4H5N3O | 112.051 | 3.9 |
| 脱氧胞苷Deoxycytidine | 1.14E-06 | 2.3 | [M+H]+ | C9H13N3O4 | 228.098 | -1 |
| 脱氧鸟苷Deoxyguanosine | 1.56E-09 | 4.7 | [M+H]+ | C10H13N5O4 | 268.104 | -0.9 |
| 1-甲基腺苷1-methyladenosine | 2.33E-06 | 3.2 | [M+H]+ | C11H15N5O4 | 282.12 | -0.5 |
| 3-甲基腺嘌呤3-methyladenine | 3.72E-11 | 1.6 | [M+H]+ | C6H7N5 | 150.077 | -2.4 |
| 7-甲基鸟嘌呤7-methylguanine | 1.74E-07 | 3 | [M+H]+ | C6H7N5O | 166.072 | -1.2 |
| 腺苷一磷酸Adenosine monophosphate | 2.16E-09 | 4.3 | [M+H]+ | C10H14N5O7P | 348.07 | 0.4 |
| 腺苷二磷酸ADP | 8.96E-08 | 1.6 | [M+H]+ | C10H15N5O10P2 | 428.037 | 0.4 |
| L-精氨酸L-arginine | 4.89E-07 | 0.9 | [M+H]+ | C6H14N4O2 | 175.119 | -0.9 |
| L-谷氨酸L-glutamic acid | 7.34E-05 | 1 | [M+H]+ | C5H9NO4 | 148.06 | 0 |
| L-谷氨酰胺L-glutamine | 1.77E-08 | 1 | [M+H]+ | C5H10N2O3 | 147.076 | -3.6 |
| L-组氨酸L-histidine | 2.15E-05 | 0.9 | [M+H]+ | C6H9N3O2 | 156.077 | -2.2 |
| L-异亮氨酸L-isoleucine | 1.25E-05 | 3.1 | [M+H]+ | C6H13NO2 | 132.102 | 2 |
| L-亮氨酸L-leucine | 4.15E-11 | 3.4 | [M+H]+ | C6H13NO2 | 132.102 | 1.5 |
| L-赖氨酸L-lysine | 2.65E-06 | 0.8 | [M+H]+ | C6H14N2O2 | 147.113 | -0.8 |
| L-蛋氨酸L-methionine | 2.51E-07 | 1.9 | [M+H]+ | C5H11NO2S | 150.058 | -1.4 |
| L-苯丙氨酸L-phenylalanine | 4.17E-05 | 4.7 | [M+H]+ | C9H11NO2 | 166.086 | -0.8 |
| L-天冬氨酸L-aspartic acid | 4.16E-05 | 1 | [M+H]- | C4H7NO4 | 132.03 | 3.6 |
| L-脯氨酸L-proline | 3.12E-07 | 1.1 | [M+H]+ | C5H9NO2 | 116.071 | 1.6 |
| L-苏氨酸L-threonine | 2.97E-08 | 1 | [M+H]+ | C4H9NO3 | 120.066 | 0.6 |
| L-色氨酸L-tryptophan | 3.97E-06 | 4.7 | [M+H]+ | C11H12N2O2 | 205.097 | -1.2 |
| L-酪氨酸L-tyrosine | 6.50E-07 | 3.4 | [M+H]+ | C9H11NO3 | 182.081 | -0.4 |
| L-缬氨酸L-valine | 3.88E-07 | 1.5 | [M+H]+ | C5H11NO2 | 118.086 | -0.2 |
| 瓜氨酸Citrulline | 3.99E-08 | 1 | [M+H]+ | C6H13N3O3 | 176.103 | -2 |
| 焦谷氨酸Pyroglutamic acid | 8.32E-08 | 2.7 | [M+H]+ | C5H7NO3 | 130.05 | 0.6 |
| 酮亮氨酸Ketoleucine | 1.50E-10 | 5.2 | [M+H]- | C6H10O3 | 129.056 | 4.5 |
| N-乙酰谷氨酸N-acetylglutamic acid | 9.17E-06 | 3.2 | [M+H]+ | C7H11NO5 | 190.071 | -2.2 |
| N-乙酰基-L-丙氨酸N-acetyl-L-alanine | 2.20E-07 | 3.7 | [M+H]- | C5H9NO3 | 130.051 | 4.7 |
| 甘氨酰脯氨酸Glycylproline | 5.73E-06 | 1.6 | [M+H]+ | C7H12N2O3 | 173.092 | -1.2 |
| 精氨琥珀酸Argininosuccinic acid | 4.27E-09 | 1 | [M+H]+ | C10H18N4O6 | 291.13 | -0.6 |
| 鞘氨醇Sphinganine | 3.29E-05 | 8.1 | [M+H]+ | C18H39NO2 | 302.305 | -0.1 |
| L-肉碱L-carnitine | 7.37E-10 | 1 | [M+H]+ | C7H15NO3 | 162.112 | -1.5 |
| 甘油磷酰胆碱Glycerophosphocholine | 2.06E-14 | 1 | [M+H]+ | C8H20NO6P | 258.11 | 0.1 |
| 甘油酸Glyceric acid | 1.51E-08 | 1.2 | [M+H]- | C3H6O4 | 105.019 | 4.2 |
| 甘油3-磷酸Glycerol 3-phosphate | 4.06E-10 | 1 | [M+H]- | C3H9O6P | 171.006 | -0.5 |
烟酰胺单核苷酸 Nicotinamide mononucleotide | 2.97E-08 | 1.4 | [M+H]+ | C11H15N2O8P | 335.064 | 0.1 |
| 烟酸Nicotinic acid | 0.000287 | 2 | [M+H]+ | C6H5NO2 | 124.039 | 0.9 |
| 6-羟基烟酸6-hydroxynicotinic acid | 0.000309 | 2.6 | [M+H]- | C6H5NO3 | 138.02 | 3.2 |
| 吡哆醇Pyridoxine | 6.67E-07 | 2.8 | [M+H]+ | C8H11NO3 | 170.081 | -1.7 |
| D-木糖D-xylose | 4.21E-11 | 1.6 | [M+H]- | C5H10O5 | 149.046 | 3.1 |
| 半乳糖醇Galactitol | 3.63E-13 | 1 | [M+H]- | C6H14O6 | 181.072 | 0.6 |
| 甘露醇Mannitol | 3.63E-13 | 1 | [M+H]- | C6H14O6 | 181.072 | 0.8 |
| 山梨糖醇Sorbitol | 3.63E-13 | 1 | [M+H]- | C6H14O6 | 181.072 | 0.6 |
N-乙酰-D-氨基葡萄糖 N-acetyl-D-glucosamine | 7.35E-10 | 1.1 | [M+H]+ | C8H15NO6 | 222.097 | -1.1 |
尿苷二磷酸葡萄糖 Uridine diphosphate glucose | 1.29E-07 | 1.3 | [M+H]- | C15H24N2O17P2 | 565.048 | 1.4 |
| 2-异丙基苹果酸2-isopropylmalic acid | 1.30E-07 | 4.8 | [M+H]- | C7H12O5 | 175.061 | 1.8 |
| 3-甲基己二酸3-methyladipic acid | 3.28E-10 | 4.8 | [M+H]- | C7H12O4 | 159.066 | 2.7 |
| 4-羟基苯甲酸4-hydroxybenzoic acid | 9.91E-05 | 4.8 | [M+H]- | C7H6O3 | 137.024 | 4.6 |
| 4-丙酮酸4-pyridoxic acid | 4.00E-06 | 4.6 | [M+H]- | C8H9NO4 | 182.046 | -0.6 |
| 5-氨基戊酸5-aminopentanoic acid | 6.64E-05 | 1.6 | [M+H]- | C5H11NO2 | 116.072 | 4.5 |
| 壬二酸Azelaic acid | 5.69E-05 | 5.2 | [M+H]- | C9H16O4 | 187.098 | 1.8 |
| 柠苹酸Citramalic acid | 9.69E-06 | 3.4 | [M+H]- | C5H8O5 | 147.03 | 1.3 |
| 柠檬酸Citric acid | 1.74E-05 | 2.5 | [M+H]- | C6H8O7 | 191.02 | 2 |
| 葡萄糖酸Glucaric acid | 4.08E-08 | 1 | [M+H]- | C6H10O8 | 209.03 | 1 |
| D-核糖5-磷酸D-ribose 5-phosphate | 3.35E-06 | 1.1 | [M+H]- | C5H11O8P | 229.012 | 0.1 |
| 果糖6-磷酸Fructose 6-phosphate | 4.71E-09 | 1 | [M+H]- | C6H13O9P | 259.022 | 0.5 |
| 葡萄糖1-磷酸Glucose 1-phosphate | 4.71E-09 | 1 | [M+H]- | C6H13O9P | 259.022 | 0.5 |
| 葡萄糖6-磷酸Glucose 6-phosphate | 4.71E-09 | 1 | [M+H]- | C6H13O9P | 259.022 | 0.5 |
| 甘露糖6-磷酸Mannose 6-phosphate | 4.71E-09 | 1 | [M+H]- | C6H13O9P | 259.022 | 0.5 |
| 木酮糖5-磷酸Xylulose 5-phosphate | 9.74E-07 | 1.1 | [M+H]- | C5H11O8P | 229.012 | 0.1 |
| 十六烷基二酸Hexadecanedioic acid | 1.12E-07 | 9.5 | [M+H]- | C16H30O4 | 285.207 | 1.9 |
| 咪唑乙酸Imidazoleacetic acid | 1.51E-06 | 1.2 | [M+H]- | C5H6N2O2 | 125.036 | 4.2 |
| 4-胍基丁酸4-guanidinobutanoic acid | 1.02E-11 | 1.6 | [M+H]+ | C5H11N3O2 | 146.092 | -0.8 |
| 2-氨基异丁酸2-aminoisobutyric acid | 1.45E-05 | 1 | [M+H]+ | C4H9NO2 | 104.071 | 4 |
N-甲基-α-氨基异丁酸 N-methyl-a-aminoisobutyric acid | 1.30E-08 | 1 | [M+H]+ | C5H11NO2 | 118.086 | 1.6 |
| 异柠檬酸Isocitric acid | 0.000147 | 1.3 | [M+H]- | C6H8O7 | 191.02 | 1 |
| 反式阿魏酸trans-ferulic acid | 1.63E-06 | 5.4 | [M+H]- | C10H10O4 | 193.051 | 1.8 |
| 异阿魏酸Isoferulic acid | 1.63E-06 | 5.4 | [M+H]- | C10H10O4 | 193.051 | 1.8 |
| L-苹果酸L-malic acid | 1.28E-09 | 1.5 | [M+H]- | C4H6O5 | 133.014 | 3.3 |
| 顺丁烯二酸Maleic acid | 1.99E-07 | 2.8 | [M+H]- | C4H4O4 | 115.004 | 3.9 |
| 中康酸Mesaconic acid | 1.73E-09 | 2.4 | [M+H]- | C5H6O4 | 129.019 | 2.9 |
| 甲基戊二酸Methylglutaric acid | 2.53E-07 | 4.8 | [M+H]- | C6H10O4 | 145.051 | 4.1 |
| 油酸Oleic acid | 0.000995 | 15 | [M+H]- | C18H34O2 | 281.249 | 1.1 |
| 酮戊二酸Oxoglutaric acid | 4.39E-09 | 1.6 | [M+H]- | C5H6O5 | 145.014 | 2.2 |
| 苯乙酮酸Phenylglyoxylic acid | 3.06E-09 | 4.8 | [M+H]- | C8H6O3 | 149.024 | 3.2 |
| 苯乳酸Phenyllactic acid | 0.000348 | 5.1 | [M+H]- | C9H10O3 | 165.056 | 1.6 |
| 邻苯二甲酸Phthalic acid | 2.42E-09 | 4.9 | [M+H]- | C8H6O4 | 165.019 | 2.2 |
| 喹啉酸Quinolinic acid | 0.000675 | 4.6 | [M+H]- | C7H5NO4 | 166.015 | 3.5 |
| 癸二酸Sebacic acid | 0.000566 | 5.5 | [M+H]- | C10H18O4 | 201.113 | 0.9 |
| 辛二酸Suberic acid | 5.73E-06 | 4.9 | [M+H]- | C8H14O4 | 173.082 | 0.4 |
| 琥珀酸Succinic acid | 4.11E-08 | 3.2 | [M+H]- | C4H6O4 | 117.019 | 4.7 |
| 创伤酸Traumatic acid | 0.000129 | 6.3 | [M+H]- | C12H20O4 | 227.129 | 1 |
| 十一碳二酸Undecanedioic acid | 1.67E-05 | 6 | [M+H]- | C11H20O4 | 215.129 | 1 |
4-羟基-3-甲基苯甲酸 4-hydroxy-3-methylbenzoic acid | 3.45E-11 | 5.5 | [M+H]+ | C8H8O3 | 153.055 | -1 |
| 2-氨基苯甲酸2-aminobenzoic acid | 3.46E-07 | 4.7 | [M+H]+ | C7H7NO2 | 138.055 | -1.9 |
| 吲哚-3-羧酸Indole-3-carboxylic acid | 0.000249 | 5.3 | [M+H]- | C9H7NO2 | 160.04 | 3.6 |
| 吲哚丙烯酸Indoleacrylic acid | 5.90E-12 | 4.7 | [M+H]+ | C11H9NO2 | 188.071 | -0.9 |
| 吲哚Indole | 9.17E-08 | 5.4 | [M+H]+ | C8H7N | 118.065 | 0 |
| 葫芦巴碱Trigonelline | 1.04E-08 | 1.1 | [M+H]+ | C7H7NO2 | 138.055 | -0.9 |