| 1 | 马尿酸Hippuric acidab | C9H9NO3 | 3.34 | 179.05835 | 179.05824 | 0.61 | <50.0 | 1.93E+05 | RPLC |
| 2 | 咖啡碱Caffeic acida | C9H8O4 | 3.65 | 180.04238 | 180.04226 | 0.67 | 85.0 | 3.28E+05 | RPLC |
| 3 | 3,10-二羟基癸酸3,10-Dihydroxydecanoic acid | C10H20O4 | 3.94 | 204.13618 | 204.13616 | 0.10 | <50.0 | 2.24E+08 | RPLC |
| 4 | 辛二酸Suberic acida | C8H14O4 | 3.95 | 174.08918 | 174.08921 | -0.17 | 97.1 | 1.03E+06 | RPLC |
| 5 | 8-羟基辛酸8-Hydroxyoctanoic acida | C8H16O3 | 4.05 | 160.10992 | 160.10994 | -0.12 | <50.0 | 2.26E+06 | RPLC |
| 6 | 壬酸Nonanoic acid | C9H18O2 | 4.67 | 158.13068 | 158.13068 | 0.00 | 88.1 | 4.79E+06 | RPLC |
| 7 | 2-癸二酸2-Decenedioic acid | C10H16O4 | 4.80 | 200.10483 | 200.10486 | -0.15 | 97.0 | 2.42E+08 | RPLC |
| 8 | 癸二酸Decenedioic acida | C10H18O4 | 4.95 | 202.12048 | 202.12051 | -0.15 | 85.2 | 3.83E+08 | RPLC |
| 9 | 10-羟基二癸烯酸10-Hydroxy-2-decenoic acida | C10H18O3 | 4.96 | 186.12558 | 186.12559 | -0.05 | 97.0 | 5.35E+07 | RPLC |
| 10 | 10-羟基癸酸10-Hydroxydecanoic acida | C10H20O3 | 5.12 | 188.14120 | 188.14124 | -0.21 | 89.0 | 1.90E+07 | RPLC |
| 11 | 十四烷二酸Tetradecanedioic acidb | C14H26O4 | 5.43 | 258.18337 | 258.18311 | 1.01 | 52.0 | 9.89E+05 | RPLC |
| 12 | 愈伤酸Traumatic acida | C12H20O4 | 5.72 | 228.13631 | 228.13616 | 0.66 | 84.7 | 2.22E+07 | RPLC |
| 13 | 3-羟基癸酸3-Hydroxydecanoic acida | C10H20O3 | 5.74 | 188.14121 | 188.14124 | -0.16 | 89.7 | 8.69E+07 | RPLC |
| 14 | 十二烷二酸Dodecanedioic acida | C12H22O4 | 5.85 | 230.15179 | 230.15181 | -0.09 | 87.2 | 3.73E+07 | RPLC |
| 15 | 脂肪酸（12:1）FA (12:1) | C12H22O2 | 5.91 | 198.16194 | 198.16198 | -0.20 | 50.8 | 1.37E+07 | RPLC |
| 16 | 11-羟基十二烷酸
11-Hydroxydodecanoic acida | C12H24O3 | 5.92 | 216.17257 | 216.17254 | 0.14 | 78.3 | 1.24E+06 | RPLC |
| 17 | 12-羟基十二烷酸
12-Hydroxydodecanoic acida | C12H24O3 | 6.05 | 216.17256 | 216.17254 | 0.09 | 66.8 | 1.48E+06 | RPLC |
| 18 | 柯因Chrysina | C15H10O4 | 6.51 | 254.05777 | 254.05791 | -0.55 | 97.1 | 2.12E+06 | RPLC |
| 19 | 脂肪酸（14:2）FA (14:2) | C14H24O2 | 6.61 | 224.17759 | 224.17763 | -0.18 | 89.4 | 2.39E+06 | RPLC |
| 20 | 13-羟基十四烷酸13-Hydroxytetradecanoic acid | C14H28O3 | 6.74 | 244.20393 | 244.20384 | 0.37 | 95.2 | 7.39E+06 | RPLC |
| 21 | 脂肪酸（16:1）FA (16:1) | C16H30O2 | 7.48 | 254.22445 | 254.22458 | -0.51 | 95.2 | 5.32E+05 | RPLC |
| 22 | 烟酰胺Nicotinamidea | C6H6N2O | 1.92 | 122.04801 | 122.04801 | 0.00 | 81.7 | 1.34E+06 | HILIC |
| 23 | 吡哆醛Pyridoxal | C8H9NO3 | 2.25 | 167.05826 | 167.05824 | 0.12 | 88.5 | 3.04E+06 | HILIC |
| 24 | 泛酸Pantothenic acida | C9H17NO5 | 3.26 | 219.11061 | 219.11067 | -0.27 | 80.7 | 5.03E+07 | HILIC |
| 25 | 乙酰胆碱Acetylcholinea | C7H15NO2 | 3.28 | 145.11018 | 145.11028 | -0.69 | 95.8 | 1.61E+09 | HILIC |
| 26 | 琥珀酸Succinic acida | C4H6O4 | 3.39 | 118.02665 | 118.02661 | 0.34 | 83.7 | 4.34E+07 | HILIC |
| 27 | 烟酸Nicotinic acida | C6H5NO2 | 3.98 | 123.03209 | 123.03203 | 0.49 | 64.7 | 8.27E+05 | HILIC |
| 28 | 2′-脱氧腺苷2′-Deoxyadenosineab | C10H13N5O3 | 4.01 | 251.10167 | 251.10184 | -0.68 | <50.0 | 9.55E+05 | HILIC |
| 29 | 腺嘌呤Adeninea | C5H5N5 | 4.87 | 135.05452 | 135.05450 | 0.15 | 90.8 | 2.03E+08 | HILIC |
| 30 | 尿苷Uridinea | C9H12N2O6 | 5.42 | 244.06970 | 244.06954 | 0.66 | 84.7 | 2.53E+07 | HILIC |
| 31 | 腺苷Adenosinea | C10H13N5O4 | 5.54 | 267.09670 | 267.09675 | -0.19 | 97.4 | 2.74E+08 | HILIC |
| 32 | 肌酐Creatininea | C4H7N3O | 5.58 | 113.05896 | 113.05891 | 0.44 | <50.0 | 4.75E+05 | HILIC |
| 33 | 胞嘧啶Cytosinea | C4H5N3O | 5.94 | 111.04327 | 111.04326 | 0.09 | 95.5 | 7.44E+05 | HILIC |
| 34 | 胆碱Cholinea | C5H13NO | 6.09 | 103.09963 | 103.09971 | -0.78 | 91.3 | 2.32E+08 | HILIC |
| 35 | 溶血磷脂酰胆碱（18:3）LysoPC (18:3)b | C26H48NO7P | 6.32 | 517.31677 | 517.31684 | -0.14 | 78.6 | 2.04E+06 | HILIC |
| 36 | N,N-二乙基乙醇胺N,N-Diethylethanolamineb | C6H15NO | 6.33 | 117.11532 | 117.11536 | -0.34 | 75.7 | 4.21E+07 | HILIC |
| 37 | N-乙酰基组胺N-Acetylhistamineab | C7H11N3O | 6.60 | 153.09019 | 153.09021 | -0.13 | 91.4 | 4.34E+06 | HILIC |
| 38 | 肌苷Inosinea | C10H12N4O5 | 6.76 | 268.08081 | 268.08077 | 0.15 | 90.0 | 5.05E+06 | HILIC |
| 39 | 次黄嘌呤Hypoxanthinea | C5H4N4O | 6.76 | 136.03854 | 136.03851 | 0.22 | 92.8 | 4.34E+06 | HILIC |
| 40 | 鸟嘌呤Guaninea | C5H5N5O | 6.93 | 151.04944 | 151.04941 | 0.20 | 93.0 | 2.70E+05 | HILIC |
| 41 | 甜菜碱Betainea | C5H11NO2 | 7.26 | 117.07893 | 117.07898 | -0.43 | 96.0 | 2.18E+07 | HILIC |
| 42 | 鸟苷Guanosinea | C10H13N5O5 | 7.27 | 283.09147 | 283.09167 | -0.71 | 98.9 | 1.32E+06 | HILIC |
| 43 | 果糖Fructosea | C6H12O6 | 7.35 | 180.06350 | 180.06339 | 0.61 | 92.4 | 4.07E+08 | HILIC |
| 44 | 胡芦巴碱Trigonellinea | C7H7NO2 | 7.39 | 137.04766 | 137.04768 | -0.15 | 93.8 | 3.81E+07 | HILIC |
| 45 | 胆碱Prolinea | C5H9NO2 | 7.61 | 115.06330 | 115.06333 | -0.26 | 97.4 | 6.82E+07 | HILIC |
| 46 | 肉碱Carnitineab | C7H15NO3 | 7.66 | 161.10514 | 161.10519 | -0.31 | 82.4 | 1.26E+06 | HILIC |
| 47 | γ-氨基丁酸γ-Aminobutyric acida | C4H9NO2 | 7.66 | 103.06332 | 103.06333 | -0.10 | 92.1 | 2.88E+06 | HILIC |
| 48 | 牛磺酸Taurinea | C2H7NO3S | 7.66 | 125.01462 | 125.01466 | -0.32 | 82.2 | 1.53E+06 | HILIC |
| 49 | 葡萄糖Glucosea | C6H12O6 | 7.67 | 180.06344 | 180.06339 | 0.28 | 97.8 | 1.30E+08 | HILIC |
| 50 | 吡哆胺Pyridoxamine | C8H12N2O2 | 7.81 | 168.08986 | 168.08988 | -0.12 | 87.4 | 4.25E+06 | HILIC |
| 51 | β-丙氨酸β-Alaninea | C3H7NO2 | 7.88 | 89.04772 | 89.04768 | 0.45 | 88.9 | 5.48E+06 | HILIC |
| 52 | 苏氨酸Threonic acida | C4H8O5 | 7.99 | 136.03725 | 136.03717 | 0.59 | 55.0 | 7.53E+05 | HILIC |
| 53 | 蔗糖Sucrosea | C12H22O11 | 8.08 | 342.11652 | 342.11621 | 0.91 | 93.6 | 1.71E+08 | HILIC |
| 54 | 葡萄糖酸Gluconic acida | C6H12O7 | 8.24 | 196.05822 | 196.05830 | -0.41 | 95.9 | 4.08E+08 | HILIC |
| 55 | 谷氨酸Glutamic acida | C5H9NO4 | 8.26 | 147.05315 | 147.05316 | -0.07 | 95.2 | 7.14E+06 | HILIC |
| 56 | 甘油3-磷酸乙醇胺
Glycerol 3-phosphoethanolamineb | C5H14NO6P | 8.29 | 215.05582 | 215.05587 | -0.23 | <50.0 | 2.47E+06 | HILIC |
| 57 | N3,N4-二甲基-L-精氨酸N3,N4-Dimethyl-L-arginineb | C8H18N4O2 | 8.37 | 202.14296 | 202.14298 | -0.10 | 90.5 | 8.42E+06 | HILIC |
| 58 | 5′-单磷酸腺苷
Adenosine 5′-monophosphatea | C10H14N5O7P | 8.45 | 347.06309 | 347.06308 | 0.03 | 84.3 | 1.36E+07 | HILIC |
| 59 | 尿苷一磷酸Uridine monophosphateab | C9H13N2O9P | 8.52 | 324.03609 | 324.03587 | 0.68 | 86.2 | 8.36E+05 | HILIC |
| 60 | N6,N6,N6-三甲基-L-赖氨酸N6,N6,N6-Trimethyl-L-lysineb | C9H20N2O2 | 8.53 | 188.15221 | 188.15248 | -1.44 | 56.5 | 5.95E+06 | HILIC |
| 61 | 天冬氨酸Aspartic acida | C4H7NO4 | 8.54 | 133.03753 | 133.03751 | 0.15 | 90.5 | 1.72E+06 | HILIC |
| 62 | N6-甲基-L-赖氨酸N6-Methyl-L-lysineb | C7H16N2O2 | 8.59 | 160.12116 | 160.12118 | -0.12 | 87.6 | 1.44E+06 | HILIC |
| 63 | 1-甲基组氨酸1-Methylhistidineab | C7H11N3O2 | 8.71 | 169.08506 | 169.08513 | -0.41 | 91.2 | 2.11E+06 | HILIC |
| 64 | 组氨酸Histidinea | C6H9N3O2 | 8.73 | 155.06952 | 155.06948 | 0.26 | 98.3 | 1.36E+07 | HILIC |
| 65 | 赖氨酸Lysinea | C6H14N2O2 | 8.81 | 146.10548 | 146.10553 | -0.34 | 90.2 | 7.32E+07 | HILIC |
| 66 | 鸟氨酸Ornithinea | C5H12N2O2 | 8.86 | 132.08986 | 132.08988 | -0.15 | 92.8 | 8.47E+05 | HILIC |
| 67 | 鸟苷单磷酸Guanosine monophosphateab | C10H14N5O8P | 8.87 | 363.05817 | 363.05800 | 0.47 | 78.1 | 2.64E+06 | HILIC |
| 68 | 烟酰胺腺嘌呤二核苷酸
Nicotinamide adenine dinucleotideab | C21H27N7O14P2 | 8.94 | 663.10950 | 663.10912 | 0.57 | 94.2 | 4.80E+05 | HILIC |
| 69 | UDP-N-乙酰氨基葡萄糖UDP-N-Acetylglucosamineb | C17H27N3O17P2 | 9.08 | 607.08223 | 607.08157 | 1.09 | 91.0 | 1.29E+06 | HILIC |
| 70 | 磷酸胆碱Phosphorylcholineab | C5H14NO4P | 9.26 | 183.06600 | 183.06604 | -0.22 | 97.5 | 7.18E+07 | HILIC |