Table 1 Tentative annotation and chemical classification (NPClassifier) of discriminant metabolites
From: Untargeted metabolomics approaches challenge the nutri-score FOPNL system in soluble cocoa products
Feature | Ionization Mode | m/z | RT | MS/MS | Tentative annotation | NPC class | NPC super class | Level | Source |
|---|---|---|---|---|---|---|---|---|---|
2 | Negative | 105.03062 | 0.636 | - | - | - | - | - | - |
3 | Negative | 115.01473 | 0.688 | - | - | - | - | - | - |
4 | Negative | 128.03958 | 0.833 | 82.03231; 85.03123; 128.03998 | Pyroglutamic acid | Aminoacids | Small peptides | 2 | a |
8 | Negative | 153.02864 | 1.91 | 59.01562; 81.03799; 91.021; 108.02457; 109.0325 | Pyrocatechuic acid | Simple phenolic acids | Phenolic acids (C6-C1) | 2 | a |
10 | Negative | 160.06572 | 0.849 | - | - | - | - | - | |
11 | Negative | 172.10553 | 7.533 | 128.11041:100 130.09224:1026 | N-Acetylleucine | Dipeptides | Small peptides | 2 | a |
12 | Negative | 181.07983 | 0.561 | 59.01617; 71.01682; 73.03113; 89.02831; 101.02828 | Sorbitol | Monosaccharides | Saccharides | 2 | a |
13 | Negative | 184.14259 | 17.345 | - | - | - | - | - | |
16 | Negative | 206.05513 | 12.532 | - | - | - | - | - | |
17 | Negative | 206.08673 | 8.545 | 58.0324; 70.0344; 91.0582; 147.04768; 164.07834 | N-Acetylphenylalanine | Dipeptides | Small peptides | 2 | a |
18 | Negative | 236.10303 | 10.371 | - | - | - | - | - | |
19 | Negative | 242.15135 | 17.706 | 59.01809; 170.16272; 198.16049 | - | Hydroxy fatty acids | Fatty Acids and Conjugates | 3 | c |
21 | Negative | 281.14551 | 7.726 | 281.27408 | - | - | - | - | |
24 | Negative | 326.11646 | 12.533 | 119.05989; 134.07111; 162.07013; 174.06589; 206.06335; 282.13229 | - | Quinazoline alkaloids | Anthranilic acid alkaloids | 3 | c |
25 | Negative | 327.22275 | 17.635 | 59.01982; 171.11066; 229.1608; 327.23492 | Docosahexanoic acid (DHA) | Unsaturated fatty acids | Glycerophospholipids | 2 | a |
27 | Negative | 329.10403 | 5.215 | 289.0702; 217.0009 | Vanillic acid glucoside | Simple phenolic acids | Phenolic acids (C6-C1) | 2 | b |
28 | Negative | 329.24054 | 17.948 | 171.11349; 201.12944; 311.24292; 327.2092; 327.24509; 329.26242 | - | Branched fatty acids | Fatty Acids and Conjugates | 3 | c |
29 | Negative | 329.24948 | 17.783 | 139.11784; 171.10773; 211.13857; 212.13799; 229.14923; 329.23917 | FA 18:1 + 3 O | Other octadecanoids | Fatty Acids and Conjugates | 2 | a |
31 | Negative | 342.10999 | 10.369 | 178.06564:190 | - | - | - | - | - |
32 | Negative | 347.09302 | 8.862 | 303.10477 | Camptothecin | Pyrroloquinoline alkaloids | Tryptophan alkaloids | 2 | a |
33 | Negative | 353.04755 | 7.651 | 135.05455; 137.03737; 216.99713; 273.08981; 351.04889; 353.05646 | - | Cinnamic acids and derivatives | Phenylpropanoids (C6-C3) | 3 | c |
39 | Negative | 381.18558 | 8.82 | - | - | - | - | - | - |
40 | Negative | 389.14261 | 9.256 | - | - | - | - | - | - |
41 | Negative | 393.18698 | 10.913 | 289.0705; 249.1332 | Hexenyl primeveroside | Pregnane steroids | Steroids | 2 | b |
47 | Negative | 415.17206 | 9.701 | - | - | - | - | - | - |
53 | Negative | 447.11255 | 12.358 | 285.04602; 447.10129 | Luteolin-7-O-glucoside | Flavones | Flavonoids | 2 | a |
54 | Negative | 448.17255 | 6.385 | 158.09352; 158.13956; 159.09639; 289.09192 | - | Dipeptides | Small peptides | 3 | c |
57 | Negative | 459.14066 | 16.355 | 297.09314; 459.15735 | - | - | - | - | - |
79 | Positive | 124.0405 | 0.724 | 53.03613:872; 78.03318; 79.04059; 80.04911; 81.03123; 81.05134; 96.04283; 124.0403 | Nicotinic acid (niacin) | Pyridine alkaloids | Nicotinic acid alkaloids | 2 | a |
81 | Positive | 182.10719 | 17.171 | - | - | - | - | - | - |
90 | Positive | 266.10657 | 9.082 | 120.08096; 163.02405; 166.09131; 174.9711; 180.04413; 181.03864; 192.98123; 202.09377; 207.00471; 209.98903 | - | Flavonols | Flavonoids | 3 | c |
93 | Positive | 299.09897 | 16.449 | - | - | - | - | - | - |
95 | Positive | 308.22913 | 17.112 | 290.19455; 291.20078; 306.15887; 308.16238; 308.20502; 308.33511; 308.38879; 308.47079 | - | - | - | - | - |
