Table 1.
Putative identification of statistically significant secondary metabolites from chamomile infusion and the relative tendency after the enzymatic treatment.
| Featurea number | Feature label | p Valueb | FDR | Formula | Mass errorc (ppm) | IDd | Mode | Trende |
|---|---|---|---|---|---|---|---|---|
| 1 | 1.97_165.0548m/z | 5.5999E-10 | 1.0685E-08 | C9H8O3 | 1.02 | 2-Hydroxy Cinnamic Acid (o-coumaric acid) | ESI(+) | High |
| 2 | 2.46_189.0549m/z | 2.0257E-09 | 2.5899E-08 | C11H12O5 | 1.03 | 4-Hydroxy-3,5-dimethoxycinnamic acid | ESI(+) | High |
| 4 | 0.50_198.0524n | 1.34E-03 | 1.02E-02 | C9H10O5 | −2.26 | Alpha-(3,4-Dihydroxyphenyl) lactic acid | ESI(−) | High |
| 5 | 2.67_180.0426n | 1.683E-10 | 5.1599E-09 | C9H8O4 | 1.65 | 3,4-dihydroxycinnamic acid (caffeic acid) | ESI(+) | High |
| 6 | 5.13_271.0965m/z | 1.09E-05 | 2.07E-05 | C16H14O4 | 0.09 | Dihydroformononetin | ESI(+) | High |
| 7 | 1.26_155.0340m/z | 1.30E-07 | 4.87E-07 | C7H6O4 | 1.04 | Dihydroxybenzoic acid | ESI(+) | High |
| 8 | 4.00_182.1178m/z | 1.3385E-12 | 5.5759E-10 | C10H12O2 | 1.61 | Eugenic acid | ESI(+) | High |
| 9 | 3.51_301.0709m/z | 2.8657E-07 | 9.3267E-07 | C16H12O6 | 0.85 | Hispidulin | ESI(+) | High |
| 10 | 3.21_179.0706m/z | 3.8202E-10 | 8.4129E-09 | C10H12O4 | 1.81 | Hydroferulic acid | ESI(+) | High |
| 11 | 2.67_135.0442m/z | 1.33E-11 | 1.35E-09 | C8H8O3 | 1.24 | Hydroxyphenylacetic acid | ESI(+) | High |
| 12 | 0.56_169.0134m/z | 5.37E-04 | 6.04E-03 | C7H6O5 | −5.04 | Pyrogallolcarboxylic acid (triihydroxybenzoic acid) | ESI(−) | High |
| 13 | 4.70_343.1175m/z | 2.13E-06 | 5.07E-06 | C19H18O6 | −0.40 | Tetramethyl-O-scutellarin | ESI(−) | High |
| 14 | 3.52_447.1279m/z | 4.53E-07 | 1.36E-06 | C10H12O5 | 4.12 | Vanillactic acid | ESI(+) | High |
| 15 | 3.83_184.0370n | 1.60E-10 | 5.08E-09 | C8H8O5 | −0.80 | 3-O-Methylgallic acid | ESI(+) | High |
| 16 | 3.37_474.1166n | 1.3749E-08 | 9.0792E-08 | C23H22O11 | 0.73 | 6″-O-acetylgenistin | ESI(+) | Low |
| 17 | 5.48_113.0383m/z | 9.48E-07 | 2.55E-06 | C9H8O2 | −1.87 | Cinnamic acid | ESI(+) | Low |
| 18 | 3.61_303.0137m/z | 1.14E-06 | 7.16E-05 | C14H10O9 | −3.05 | Digallic acid | ESI(−) | Low |
| 19 | 5.48_171.0806m/z | 1.26E-07 | 4.76E-07 | C12H14O3 | 0.70 | Eugenol acetate | ESI(+) | Low |
| 20 | 5.48_159.0441m/z | 1.17E-07 | 4.50E-07 | C10H10O4 | 0.18 | Hesperetic acid (trans-cinnamic acid) | ESI(+) | Low |
| 21 | 3.35_631.1660m/z | 6.23E-07 | 1.77E-06 | C28H32O15 | 4.30 | Diosmin (diosmetin 7-rutinoside) | ESI(+) | Low |
| 22 | 3.83_575.1397m/z | 4.54E-07 | 1.36E-06 | C27H30O16 | 0.20 | Quercetin 3-O-neohesperidoside | ESI(+) | Low |
| 23 | 2.84_725.1939m/z | 1.16E-07 | 4.47E-07 | C32H38O20 | 2.09 | Quercetin 3-(2G-xylosylrutinoside) | ESI(+) | Low |
| 24 | 1.78_338.1001n | 1.07E-10 | 4.172E-09 | C16H18O8 | −0.18 | 4-p-Coumaroylquinic acid | ESI(+) | Low |
| 25 | 2.33_317.0655m/z | 1.35E-09 | 1.9489E-08 | C16H12O7 | −0.24 | 6-Methoxyluteolin | ESI(+) | Low |
| 26 | 3.24_559.1449m/z | 4.85E-06 | 1.02E-05 | C27H30O15 | 0.53 | Kaempferol-7-neohesperidoside | ESI(+) | Low |
| 27 | 2.72_591.1348m/z | 2.25E-09 | 2.75E-08 | C27H30O17 | 0.63 | 6,8-Dihydroxykaempferol 3-rutinoside | ESI(+) | Low |
| 28 | 2.40_535.1087m/z | 1.01E-08 | 7.32E-08 | C24H22O14 | 0.87 | Luteolin 7-O-(6''-malonylglucoside) | ESI(+) | Low |
| 29 | 3.65_317.0654m/z | 9.87E-06 | 1.90E-05 | C16H12O7 | −0.61 | Isorhamnetin | ESI(+) | Low |
| 30 | 2.36_519.1142m/z | 5.84E-08 | 2.62E-07 | C24H22O13 | 1.63 | Malonylgenistin | ESI(+) | Low |
aFeature: mass-to charge ratio and retention time pairs, bFalse Discovered Ratio (FDR) adjusted, cCalculated in comparison with theoretical value, dPutative Identity (ID) All listed compounds reached level 2 identification, except for feature numbers 4, 16, 17 and 22 that reached level 3. eIn product of hydrolysis when compared to native chamomilla infusion.