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. 2018 Sep 6;8(55):31396–31405. doi: 10.1039/c8ra04213f

A list of 12 ions as the identified biomarkers in LC-MS-based analysis between group A and E of matured coconut water.

No. Metabolites mz RT Exact mass Precursor_type Formula Fold change p-value FDR
1 Dibutyl phthalate 279.16 48.6329 278.3435 [M + H]+ C16H22O4 1.5642 0.015450 0.061998
2 l-Leucine 132.10 562.92 131.1730 [M + H]+ C6H13NO2 3.2962 0.001121 0.013333
3 (S)-Malate 133.01 331.87 134.0215 [M + H]+ C4H6O5 1.5003 0.013515 0.074707
4 l-Valine 118.09 118.09 119.1192 [M + H]+ C5H11NO2 6.3049 0.008480 0.043862
5 Deethylatrazine 188.07 254.66 187.0625 [M + H]+ C6H10ClN5 1.6827 0.015390 0.06199
6 l-Threonine 120.07 80.9026 119.1192 [M + H]+ C4H9NO3 2.6115 0.002244 0.020482
7 (R)-Pantothenic acid 220.12 222.67 219.2350 [M + H]+ C9H17NO5 2.928 0.002717 0.021808
8 Taurine 125.99 299.08 131.1730 [M + H]+ C2H7NO3S 1.9281 0.001045 0.012768
9 Malic acid 133.01 105.06 134.08744 [M − H] C4H6O5 2.3213 0.001322 0.014273
10 Gamma-aminobutyric acid zwitterion 104.07 74.72 103.1198 [M + H]+ C4H9NO2 0.46612 0.021746 0.076232
11 Acetoacetate 103.04 93.00 102.09 [M + H]+ C4H6O3 0.61798 0.001131 0.013333
12 Keto-d-fructose 179.06 95.69 180.1559 [M − H] C6H12O6 0.33386 0.007132 0.037234