| Fatty acids (6 compounds) |
| 1 |
26.68 |
Oleate (3TMS) |
85 |
| 2 |
25.95 |
Octadecanoate (2TMS) |
96 |
| 3 |
24.11 |
n-Pentadecanoate (1TMS) |
90 |
| 4 |
22.24 |
Tetradecanoate (1TMS) |
86 |
| 5 |
24.17 |
Hexadecanoate (1TMS) |
97 |
| 6 |
29.33 |
2-Monopalmitoylglycerol (1TMS) |
72 |
| Sugars and glycosides (26 compounds) |
| 7 |
30.54 |
Trehalose (8TMS) |
97 |
| 8 |
30.43 |
Mannobiose (8TMS) |
87 |
| 9 |
29.94 |
Sucrose (8TMS) |
96 |
| 10 |
29.41 |
Cellobiose (8TMS) |
90 |
| 11 |
23.06 |
Glucose (5TMS) |
95 |
| 12 |
22.98 |
Galactose (5TMS) |
98 |
| 13 |
26.13 |
Mannose (5TMS) |
87 |
| 14 |
20.50 |
Ribose (4TMS) |
94 |
| 15 |
20.15 |
Lyxofuranose (4TMS) |
90 |
| 16 |
22.83 |
Fructose (4TMS) |
95 |
| 17 |
22.79 |
Sorbopyranose (5TMS) |
97 |
| 18 |
21.48 |
Levoglucosan (3TMS) |
89 |
| 19 |
20.51 |
Xylose (4TMS) |
93 |
| 20 |
18.19 |
Erythrose (3TMS) |
85 |
| 21 |
21.97 |
Arabinose (4TMS) |
89 |
| 22 |
21.49 |
Sedoheptulose (6TMS) |
90 |
| 23 |
27.68 |
Allose (5TMS) |
89 |
| 24 |
30.19 |
Maltose (8TMS) |
81 |
| 25 |
24.84 |
Tagatose (5TMS) |
85 |
| 26 |
29.79 |
Turanose |
87 |
| 27 |
24.24 |
Talose (5TMS) |
93 |
| 28 |
26.19 |
Rhamnopyranose (4TMS) |
81 |
| 29 |
27.45 |
Glucopyranoside (4TMS) |
92 |
| 30 |
25.72 |
2-O-Glycerol-α-d-galactopyranoside (6TMS) |
96 |
| 31 |
27.68 |
Mannopyranoside (4TMS) |
86 |
| 32 |
25.09 |
Sorbopyranoside (4TMS) |
98 |
| Organic acids (35 compounds) |
| 33 |
19.35 |
2-Keto-l-gluconate (5TMS) |
92 |
| 34 |
24.10 |
Gluconate (5TMS) |
92 |
| 35 |
27.78 |
Glucuronate (4TMS) |
91 |
| 36 |
24.51 |
Glucarate (4TMS) |
91 |
| 37 |
24.05 |
Galactarate (4TMS) |
87 |
| 38 |
11.85 |
Pyruvate (2TMS) |
85 |
| 39 |
16.37 |
Fumarate |
94 |
| 40 |
19.35 |
2-ketoglutarate (3TMS) |
92 |
| 41 |
19.26 |
Threonate (3TMS) |
98 |
| 42 |
23.37 |
Mannonate (4TMS) |
76 |
| 43 |
21.52 |
Ribonate (4TMS) |
95 |
| 44 |
28.46 |
Benzoate |
87 |
| 45 |
19.65 |
Phenylacetate |
95 |
| 46 |
15.93 |
Succinate (2TMS) |
97 |
| 47 |
19.74 |
Tartarate (2TMS) |
86 |
| 48 |
13.26 |
Oxalate |
90 |
| 49 |
13.88 |
Butanoate |
82 |
| 50 |
12.72 |
Propanoate |
89 |
| 51 |
19.34 |
Pentanoate |
85 |
| 52 |
13.01 |
Hexanoate |
90 |
| 53 |
12.02 |
Acetate |
87 |
| 54 |
17.36 |
Nonanoate |
85 |
| 55 |
14.72 |
Carbamate |
90 |
| 56 |
29.27 |
Phthalate |
87 |
| 57 |
32.50 |
Isophthalate |
82 |
| 58 |
31.30 |
Terephthalate |
90 |
| 59 |
26.05 |
1-Naphthalenesulfonate |
99 |
| 60 |
20.81 |
2-Butenedioate (2TMS) |
84 |
| 61 |
16.54 |
2-Butenoate |
75 |
| 62 |
22.67 |
Glutarate |
86 |
| 63 |
22.60 |
1-Cyclohexene-1-carboxylic acid (3TMS) |
95 |
| 64 |
11.89 |
trans-2,3-Dimethylacrylic acid |
85 |
| 65 |
22.70 |
Citrate (3TMS) |
92 |
| 66 |
27.79 |
Galacturonate (5TMS) |
90 |
| 67 |
22.99 |
Arabino-Hexonate (4TMS) |
87 |
| Amino acids (16 compounds) |
| 68 |
12.75 |
Alanine |
98 |
| 69 |
14.55 |
Valine |
92 |
| 70 |
15.38 |
Norleucine |
82 |
| 71 |
15.69 |
Isoleucine (1TMS) |
87 |
| 72 |
29.19 |
Leucine |
79 |
| 73 |
15.73 |
Proline (1TMS) |
94 |
| 74 |
15.87 |
Glycine (2TMS) |
94 |
| 75 |
16.65 |
Serine (2TMS) |
89 |
| 76 |
17.01 |
Threonine (3TMS) |
93 |
| 77 |
18.69 |
Aspartate (2TMS) |
95 |
| 78 |
19.86 |
Glutamate (2TMS) |
92 |
| 79 |
21.59 |
Glutamine (3TMS) |
92 |
| 80 |
19.78 |
Asparagine |
92 |
| 81 |
19.95 |
Phenylalanine (2TMS) |
93 |
| 82 |
22.41 |
Methionine |
91 |
| 83 |
22.55 |
Allylglycine |
90 |
| Amines and amides (8 compounds) |
| 84 |
9.66 |
Ethanamine |
80 |
| 85 |
10.66 |
Triethylamine |
87 |
| 86 |
20.94 |
1,4-Butanediamine (4TMS) |
74 |
| 87 |
18.90 |
Benzamide |
87 |
| 88 |
14.88 |
Benzenesulfonamide |
86 |
| 89 |
19.97 |
Lysergamide |
89 |
| 90 |
26.33 |
Hexadecanamide |
87 |
| 91 |
28.11 |
Octadecanamide |
80 |
| Alcohols (11 compounds) |
| 92 |
15.44 |
Glycerol (3TMS) |
93 |
| 93 |
18.62 |
Threitol (4TMS) |
94 |
| 94 |
23.51 |
Galactitol (6TMS) |
91 |
| 95 |
21.59 |
Arabitol |
89 |
| 96 |
22.69 |
Myo-inositol (6TMS) |
81 |
| 97 |
23.79 |
Glucitol |
90 |
| 98 |
23.38 |
Mannitol (6TMS) |
82 |
| 99 |
17.04 |
1,2-Propanediol |
90 |
| 100 |
15.79 |
1,2-Butanediol (2TMS) |
80 |
| 101 |
12.32 |
Benzenemethanol |
94 |
| 102 |
28.12 |
Ethanol |
88 |
| Alkanes (19 compounds) |
| 103 |
10.71 |
Ethane |
87 |
| 104 |
9.53 |
Butane |
89 |
| 105 |
22.85 |
Hexane |
90 |
| 106 |
15.36 |
Heptane |
87 |
| 107 |
10.82 |
Octane |
90 |
| 108 |
11.24 |
Decane |
86 |
| 109 |
12.07 |
Nonane |
87 |
| 110 |
12.73 |
Undecane |
89 |
| 111 |
16.41 |
Dodecane |
85 |
| 112 |
16.51 |
Tridecane |
85 |
| 113 |
16.03 |
Tetradecane |
84 |
| 114 |
19.01 |
Pentadecane |
87 |
| 115 |
20.72 |
Hexadecane |
90 |
| 116 |
19.06 |
Heptadecane |
92 |
| 117 |
19.62 |
Nonadecane |
77 |
| 118 |
18.66 |
Eicosane |
80 |
| 119 |
25.79 |
Heneicosane |
84 |
| 120 |
24.21 |
Tetracosane |
70 |
| 121 |
21.56 |
Heptacosane |
86 |
| Ketones (3 compounds) |
| 122 |
20.76 |
Ethanone |
98 |
| 123 |
23.98 |
Psicose (6TMS) |
92 |
| 124 |
24.96 |
Propan-1-one |
85 |
| Others (15 compounds) |
| 125 |
24.20 |
Sulfurous acid |
75 |
| 126 |
16.05 |
Phosphate (3:1) |
95 |
| 127 |
15.06 |
Benzene |
86 |
| 128 |
14.91 |
Urea |
93 |
| 129 |
20.63 |
Phenol |
85 |
| 130 |
18.44 |
Piperidine |
73 |
| 131 |
10.44 |
α-Pinene |
87 |
| 132 |
18.72 |
Cadaverine (3TMS) |
70 |
| 133 |
28.97 |
Oleanitrile |
90 |
| 134 |
14.29 |
1-Piperidinecarboxaldehyde |
82 |
| 135 |
11.47 |
Benzonitrile |
95 |
| 136 |
30.94 |
Coumarin |
83 |
| 137 |
29.46 |
1,2-Benzenediol |
83 |
| 138 |
13.32 |
Quinoline |
87 |
| 139 |
29.44 |
Thiophene |
80 |
