N | RT m/z value | Ion adduct | Major Fragments | Molecular formula | Mass Error (ppm) | Metabolite identification | Id. levela | Reference | Class | Trend Palm oil/Glucose | Fold change | bVIP | p-value | FDR |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | 2.48 min 387.115 m/z | [M−H + CHO2H]– | 179.053, 341.101, 161.038 | C12H22O11 | 1 | *Trehalose | 1 | Standard | alpha-linked disaccharide/monosaccharide | Down | − 4.0 | 3.03 | 1.22 × 10−8 | 4.65 × 10−7 |
2 | 2.47 min 729.233 m/z | [M−2H + CHO2H]– | 341.102, 387.106, 342.105, 179.052 | C12H22O11 | 5 | *Trehalose | 1 | Standard | alpha-linked disaccharide/monosaccharide | Down | − 16 | 2.46 | 7.54 × 10−5 | 0.000915 |
3 | 7.97 min 329.234 m/z | [M−H]– | 329.227, 285.198, 330.230, 311.220 | C18H33O5 | 2 | *Unknown | 4 | N.A | N.A | Up | 21 | 1.72 | 5.78 × 10−5 | 0.000915 |
4 | 2.45 min 227.077 m/z | [M−H + CHO2H]– | n/a | C6H14O6 | 1 | Mannitol, d-Sorbitol, d-Iditol, l-Iditol, Galactitol, l-Glucitol | 3 | MetLin | Sugar alcohol | Down | − 3.0 | 1.41 | 0.008242 | 0.019553 |
5 | 8.02 min 399.277 m/z | [M−H]– | n/a | C28H36N2 | 8 | *2,5-Bis(4-hexylphenyl)pyrimidine, Pyrimidine, 5-heptyl-2-(4′-pentyl[1,1′-biphenyl]-4-yl)-, | 3 | MetLin | Pyrimidine derivative | Down | − 6.0 | 1.05 | 0.000991 | 0.003423 |
6 | 7.69 min 452.280 m/z | [M−H]– | 255.231, 196.036, 385.296 | C28H39NO4 | 1 | Unknown | 4 | N.A | N.A | Down | − 4.0 | 1.05 | 0.007892 | 0.019553 |
7 | 2.37 min 302.101 m/z | [M−H + CHO2H]– | 168.035, 242.075, 152.989, 169.039 | C8H21NO6P | 1 | *Glycero-phosphocholine | 2 | MetLin | Lipid | Down | − 3.0 | 1.01 | 0.001922 | 0.006087 |
8 | 3.80 min 333.061 m/z | [M−H]– | 152.991, 241.006, 171.000 | C9H19O11P | 5 | *sn-Glycero-3-phospho-1-inositol | 2 | MetFrag | Lipid | Down | − 11 | 1.00 | 9.63 × 10−05 | 0.000915 |
9 | 4.05 min 191.020 m/z | [M−H]– | 111.00, 105.32 | C6H8O7 | 1 | *Citric acid | 1 | Standard | Organic acid | Down | − 9.0 | 0.97 | 0.000193 | 0.00124 |
10 | 2.45 min 181.071 m/z | [M−H]– | n/a | C6H14O6 | 4 | Mannitol, d-Sorbitol, d-Iditol, l-Iditol, Galactitol, l-Glucitol | 3 | MetLin | Sugar alcohol | Down | − 2.0 | 0.76 | 0.015403 | 0.027873 |
11 | 8.18 min 599.529 m/z | [M−H]– | n/a | C32H68N6O4 | 10 | Oxalic acid–N″-tetradecylguanidine (1/2) | 3 | MetLin | Organic acid derivative | Down | − 2.0 | 0.76 | 0.25175 | 0.31888 |
12 | 2.49 min 431.106 m/z | [M−H]– | n/a | C24H20N2O4S | 3 | Benzenamine, 3,3′-[sulfonylbis(4,1-phenyleneoxy)]bis- | 3 | MetLin | Organic compound | Down | − 5.0 | 0.74 | 0.000979 | 0.003423 |
14 | 2.35 min 403.152 m/z | [M−H]– | n/a | C20H24N2O7 | 2 | Myxochelin A, Desmethylnimodipine, 4-Hydroxy Nisoldipine, | 3 | MetLin | Siderophores | Down | − 7.0 | 0.614 | 0.003575 | 0.010449 |
15 | 8.21 min 299.260 m/z | [M−H]– | n/a | C18H36O3 | 2 | Hydroxy octadecanoic acid, Hydroxy stearic acid | 3 | MetLin | Long-chain fatty acids | Down | − 4.0 | 0.572 | 0.012189 | 0.024379 |
18 | 8.23 min 281.249 m/z | [M−H]– | n/a | C18H34O2 | 1 | Octadenoic acid | 3 | MetLin | Fatty acid | Down | − 3.0 | 0.52 | 0.4428 | 0.50989 |
19 | 8.18 min 635.527 m/z | [M−H]– | 279.232 | C43H72O3 | 22 | 1-(8-[3] -ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol | 2 | MetFrag | Glycerolipids | Up | 2. | 0.52 | 0.34365 | 0.41485 |
20 | 7.93 min 279.203 m/z | [M−H]– | 235.205 | C17H28O3 | 23 | 10-Heptadecatrienoic acid | 2 | MetFrag | Receptor for protein | Down | − 1.0 | 0.52 | 0.72667 | 0.76704 |
22 | 3.15 min 346.059 m/z | [M−H]– | 134.047, 211.007 | C10H14N5O7P | 9 | Adenosine monophosphate | 2 | MetLin | Nucleotide | Down | − 7.0 | 0.48 | 0.008747 | 0.019553 |
23 | 3.94 min 335.076 m/z | [M−H]– | n/a | C16H16O8 | 3 | 3-Caffeoyl-1,5-quinolactone, 3-O-Caffeoylshikimic acid, 4-O-Caffeoylshikimic acid | 3 | MetLin | Cinnamic acids and derivatives | Down | − 5.0 | 0.41 | 0.000196 | 0.00124 |
24 | 2.35 min 214.048 m/z | [M−H]– | 140.006, 84.558 | C5H14NO6P | 1 | sn-Glycero-3-phosphoethanolamine | 2 | MetFrag | Glycerophospholipid | Down | − 2.0 | 0.38 | 0.14053 | 0.19779 |
25 | 3.00 min 306.078 m/z | [M−H]– | 141.061, 128.023, 127.051, 143.045 | C10H17N3O6S | 4 | Glutathione | 2 | MetLin | Coenzyme | Down | − 3.0 | 0.38 | 0.005326 | 0.014456 |
27 | 2.28 min 253.085 m/z | [M−H]– | 209.060, 136.006 | C16H14O3 | 7 | Unknown | 4 | N.A | N.A | Up | 2.0 | 0.31 | 0.22601 | 0.29615 |
28 | 3.23 min 133.014 m/z | [M−H]– | n/a | C4H6O5 | 1 | Malic acid | 3 | MetLin | Organic acid | Down | − 3.0 | 0.27 | 0.036495 | 0.063038 |
29 | 2.34 min 471.151 m/z | [M−H]– | n/a | C21H28O12 | 0 | 1-O-Cinnamoyl-beta-d-gentiobiose | 3 | MetLin | Phenylpropanoid | Down | − 2.0 | 0.23 | 0.078267 | 0.11897 |
30 | 7.44 min 399.277 m/z | [M−H]– | n/a | C22H40O6 | 4 | 3-O-Cetyl ascorbic acid, Nonadecane-1,1,1-tricarboxylic acid | 3 | MetLin | Organic acid derivative | Down | -1.0 | 0.12 | 0.48306 | 0.53989 |