No | Rt (min) | Precursor m/z | Error ppm | Name | Formula | Adduct ion | MS/MS spectrum | Ontology |
---|---|---|---|---|---|---|---|---|
1 | 0.97 | 191.0218 | 0.5 | Citric acid | C6H8O7 | [M−H]− | 173.0090, 129.0181, 87.0088, 57.0347 | Tricarboxylic acids and derivatives |
2 | 1.03 | 133.0131 | 0.4 | Malic acid | C4H6O5 | [M−H]− | 115.0031, 89.0239, 71.0136, 59.0130 | Beta hydroxy acids and derivatives |
3 | 1.07 | 131.1291 | − 0.6 | Agmatine | C5H14N4 | [M+H]+ | 114.1020, 72.0806, 60.0554 | Guanidines |
4 | 1.09 | 189.1604 | 0.5 | Laminine | C9H20N2O2 | [M+H]+ | 130.0848, 84.0809, 60.0808 | l-Alpha-amino acids |
5 | 1.14 | 146.0447 | 0 | l-Glutamic acid | C5H9NO4 | [M−H]− | 128.0343, 102.0556 | Glutamic acid and derivatives |
6 | 1.16 | 195.0518 | − 0.2 | Gluconic acid | C6H12O7 | [M−H]− | 176.9354, 87.0083, 75.0087, 59.0143 | Medium-chain hydroxy acids and derivatives |
7 | 1.18 | 104.1068 | − 6.1 | Choline | C5H14NO | [M]+ | 60.0800, 58.0645 | Cholines |
8 | 1.25 | 146.1171 | − 0.4 | l-beta-Homoisoleucine | C7H15NO2 | [M+H]+ | 87.0420, 60.0792, 58.0646 | Beta amino acids and derivatives |
9 | 1.29 | 130.0514 | 0.8 | Leucine | C6H13NO2 | [M−H]− | 84.0765, 61.9892 | Leucine and derivatives |
10 | 1.32 | 243.0613 | − 0.7 | Uridine | C9H12N2O6 | [M−H]− | 200.0560, 153.0300, 111.0192 | Pyrimidine nucleosides |
11 | 1.34 | 163.0612 | − 0.5 | l-(+)-Rhamnose | C6H12O5 | [M−H]− | 101.0240, 85.0301, 71.0130, 59.0141 | Hexoses |
12 | 1.34 | 341.1043 | 0.1 | Sucrose | C12H22O11 | [M−H]− | 179.0570, 89.0247, 59.0143 | O-glycosyl compounds |
13 | 1.35 | 118.0863 | − 0.9 | Glycine–betaine | C5H11NO2 | [M+H]+ | 59.0731, 58.0654 | Alpha amino acids |
14 | 1.38 | 137.0431 | 0 | Hypoxanthine | C5H4N4O | [M+H]+ | 110.0356, 94.0406 | Hypoxanthines |
15 | 1.39 | 135.0324 | − 0.7 | Hypoxanthine | C5H4N4O | [M−H]− | 92.0251, 65.0136 | Hypoxanthines |
16 | 1.39 | 151.0254 | 0.4 | Xylitol | C5H12O5 | [M−H]− | 101.0242, 89.0239, 71.0139, 59.0139 | Sugar alcohols |
17 | 1.47 | 113.0303 | − 0.5 | Uracil | C4H4N2O2 | [M+H]+ | 96.0086, 70.0285, 68.0122 | Pyrimidones |
18 | 1.62 | 124.0383 | − 0.3 | Nicotinic acid | C6H5NO2 | [M+H]+ | 106.0291, 80.0482, 78.0331 | Pyridine carboxylic acids |
19 | 1.74 | 130.0495 | − 1.1 | l-5-Oxoproline | C5H7NO3 | [M+H]+ | 84.0437, 56.0493 | Alpha amino acids and derivatives |
20 | 1.94 | 162.1119 | 0.2 | Carnitine | C7H15NO3 | [M+H]+ | 103.0383, 102.0905, 60.0805 | Carnitines |
21 | 2.08 | 164.0723 | − 0.9 | Phenylalanine | C9H11NO2 | [M−H]− | 147.0453, 103.0554, 72.0091 | Phenylalanine and derivatives |
22 | 3.63 | 298.0935 | 0.6 | 5′-Methylthioadenosine | C11H15N5O3S | [M+H]+ | 136.0611, 119.0346, 61.0104 | 5′-Deoxy-5′-thionucleosides |
23 | 6.35 | 211.1442 | − 0.9 | 3-(2-Methylpropyl)-2,3,6,7,8,8a-hexa hydro pyrrolo[1,2-a] pyrazine-1,4-dione | C11H18N2O2 | [M+H]+ | 183.1483, 114.0921, 98.0587, 70.0650 | Alpha amino acids derivatives |
24 | 6.98 | 208.0959 | − 0.8 | N-Acetyl phenylalanine | C11H13NO3 | [M+H]+ | 166.0853, 162.0899, 120.0800, 103.0534 | Phenylalanine and derivatives |
25 | 7.02 | 197.1163 | − 0.3 | 6-Hydroxy-4,4,7a-tri methyl-5,6,7,7a-tetrahydro benzofuran-2(4H)-one | C11H16O3 | [M+H]+ | 179.1062, 153.0676, 95.0850, 55.0524 | Benzofurans |
26 | 18.05 | 277.2159 | 0.1 | Linolenic acid | C18H30O2 | [M−H]− | 208.9232, 102.9573, 71.0152 | Lineolic acids and derivatives |
27 | 20.49 | 279.2324 | − 0.3 | Linoleic acid | C18H32O2 | [M−H]− | 261.2235, 59.0148 | Lineolic acids and derivatives |