Peak no. | TR (min) | RI | Molecular weight | Molecular formula | Compounds | Index of similarity | VIP | Mean content (%) | |
---|---|---|---|---|---|---|---|---|---|
RV | WV | ||||||||
1 | 5.83 | 1022 | 90 | C4H10O2 | 1,3-Butanediol | 93 | 0.688 | 0.282 | – |
2 | 6.58 | 1048 | 192 | C8H16O5 | 6-Deoxy-3-C-methyl-2-O-methyl | 92 | 0.825 | 0.302 | – |
3 | 6.93 | 1059 | 174 | C8H14O4 | 2,3-Butanediol | 91 | 1.047 | 3.178 | – |
4 | 6.93 | 1059 | 174 | C8H14O4 | 2,3-Butanedioldiacetate | 90 | 1.028 | 0.416 | – |
5 | 7.46 | 1083 | 132 | C6H12O3 | 3-Methoxypropyl acetate | 97 | 1.100 | 0.866 | – |
6 | 7.64 | 1077 | 132 | C6H12O3 | Ethyl 2-hydroxybutyrate | 97 | 1.126 | 2.128 | – |
7 | 8.00 | 1096 | 84 | C4H8N2 | 4,5-Dihydro-3-methyl-1H-pyrazole | 95 | 1.097 | 1.940 | – |
8 | 8.37 | 1106 | 160 | C8H16O3 | 2-Methoxymethyl-2,4,5-trimethyl-1,3-dioxolane | 97 | 0.905 | 0.954 | – |
9 | 9.64 | 1151 | 160 | C7H12O4 | Trimethylene acetate | 94 | 1.212 | 1.360 | – |
10 | 9.90 | 1161 | 102 | C5H14N2 | Pentamethylenediamine | 99 | 1.224 | 2.546 | – |
11 | 10.37 | 1176 | 122 | C7H10N2 | 2,3,5-Trimethyl pyrazine | 90 | 1.250 | 1.328 | – |
12 | 13.97 | 1251 | 131 | C6H13NO2 | Isoleucine | 90 | 1.029 | 3.088 | – |
13 | 14.30 | 1257 | 136 | C8H12N2 | Tetramethylpyrazin | 95 | 1.198 | 4.772 | – |
14 | 15.80 | 1283 | 132 | C6H12O3 | 2-Hydrooxy-4-methyl-Pentanoic acid | 98 | 0.620 | 1.408 | – |
15 | 16.16 | 1289 | 150 | C9H14N2 | 2,5-Dimethyl-3-isopropylpyrazine | 90 | 0.801 | 3.398 | – |
16 | 16.20 | 1290 | 112 | C5H4O3 | 2-Furoic acid | 96 | 0.551 | 0.078 | – |
17 | 17.38 | 1311 | 162 | C7H14O4 | 3,4-Dihydroxy-3-methyl-butyl | 95 | 0.894 | 0.144 | – |
18 | 18.52 | 1331 | 122 | C8H10O | Phenylethyl alcohol | 90 | 1.063 | 0.658 | – |
19 | 20.18 | 1360 | 131 | C5H9NO3 | 2-Acetylaminopropionic acid | 86 | 1.119 | 2.892 | – |
20 | 21.17 | 1378 | 85 | C4H7NO | α-Pyrrolidone | 93 | 1.241 | 1.426 | – |
21 | 22.45 | 1400 | 286 | C16H30O4 | 2-Ethylhexyl isohexyl ester oxalic acid | 91 | 0.522 | 1.548 | 1.312 |
22 | 23.00 | 1415 | 162 | C6H10O5 | 6-Deoxy-d-mannono-4-lactone | 90 | 0.132 | 0.152 | 0.188 |
23 | 26.23 | 1505 | 137 | C7H7NO2 | 1-Methyl-3-notro-benzene | 93 | 1.230 | 1.438 | – |
24 | 26.46 | 1511 | 180 | C9H8O4 | Phenyl-propanedioic acid | 91 | 0.886 | – | 0.348 |
25 | 26.50 | 1512 | 198 | C14H3 | 2,3,5,8-Tetramethyldecane | 94 | 1.090 | – | 0.096 |
26 | 26.86 | 1512 | 342 | C20H38O4 | Oxalic acid, decyl-2-ethylhexyl ester | 95 | 1.090 | – | 0.096 |
27 | 27.47 | 1539 | 146 | C6H10O4 | Isosorbide | 93 | 0.657 | 0.198 | 0.098 |
28 | 28.28 | 1561 | 126 | C6H6O3 | 5-Butyldihydro-4-methyl-2(3H)-Furanone | 93 | 1.092 | 0.198 | – |
29 | 28.46 | 1556 | 150 | C9H10O2 | 4-Hydroxy-3-methoxystyrene | 98 | 0.852 | 0.610 | – |
30 | 28.50 | 1566 | 150 | C9H10O2 | 2-Methoxy-4-vinylphenol | 92 | 0.639 | 0.240 | 0.074 |
31 | 31.50 | 1672 | 171 | C8H13NO3 | N-cyclopropylcarbonyl-1-alanine-methyl ester | 95 | 1.247 | 1.250 | – |
32 | 31.98 | 1690 | 164 | C10H12O2 | 3-Isopropoxybenzaldehyde | 91 | 0.781 | 0.132 | 0.034 |
33 | 32.58 | 1714 | 146 | C9H10N2 | 3,4-Dimethylpyrrolo[1,2-a]pyrazine | 98 | 1.121 | 2.980 | – |
34 | 33.24 | 1741 | 152 | C8H8O3 | Vanillin | 93 | 0.823 | 0.308 | 0.042 |
35 | 33.28 | 1742 | 152 | C8H8O3 | 4-Hydroxy-3-methoxy-Benzoic acid | 98 | 0.652 | 0.438 | 0.152 |
36 | 36.72 | 1874 | 150 | C9H14N2 | 2,3,5-Trimethyl-6-ethylpyrazine | 90 | 1.154 | 2.338 | – |
37 | 41.13 | 2027 | 166 | C9H10O3 | Hydrocinnamic acid | 92 | 0.520 | 0.194 | 0.062 |
38 | 43.30 | 2082 | 224 | C12H16O4 | Ethl-β-(4-hydroxy-3-methoxy-phenyl)-propionate | 92 | 0.936 | 0.459 | – |
39 | 45.09 | 2126 | 196 | C10H12O4 | 3-(4-Hydroxy-3-methoxyphenyl)propionic acid | 90 | 0.689 | 5.648 | – |
40 | 48.51 | 2209 | 170 | C8H14N2O2 | 2,5-Dioxo-3-isopropyl-6-methylpiperazine | 92 | 1.005 | 2.614 | – |
41 | 49.84 | 2229 | 143 | C7H13NO2 | 3-Pyrrolidin-2-yl-propionic acid | 89 | 1.210 | 1.674 | – |
42 | 54.67 | 2301 | 222 | C12H14O4 | Ethyl(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate | 90 | 0.359 | 0.648 | 0.232 |
43 | 56.18 | 2324 | 154 | C7H10N2O2 | Hexahydropyrrolo | 91 | 1.233 | 1.388 | – |
44 | 56.23 | 2324 | 154 | C7H10N2O2 | 1,4-Diaza-2,5-dioxobicyclo | 92 | 1.091 | 5.494 | – |
45 | 58.70 | 2362 | 186 | C12H14N2 | 1,2,3,4-Tetrahydro-harmane | 90 | 1.233 | 4.978 | – |
46 | 60.46 | 2387 | 210 | C11H18N2O2 | 3-Isobutylhexahydropyrrolo | 88 | 1.010 | 5.046 | – |
47 | 61.39 | 2402 | 210 | C11H18N2O2 | Leucylprolyl | 91 | 1.083 | 4.260 | – |
48 | 64.20 | 2449 | 182 | C12H10N2 | Harmane | 92 | 1.223 | 1.832 | – |
49 | 67.71 | 2506 | 250 | C14H22N2O2 | 5,10-Diethoxy-2,3,7,8-tetrahydro-1H,6H-dipyrrolo[1,2-a;1′,2′-d]pyrazine | 91 | 1.245 | 2.352 | – |
50 | 79.12 | 2761 | 218 | C12H14N2O2 | 3-Benzyl-6-methyl-2,5-piperazinedione | 80 | 1.107 | 4.068 | – |
51 | 81.40 | 2832 | 246 | C14H18N2O2 | 2-Benzyl-3,6-dioxo-5-isopropylpiperazine | 81 | 1.193 | 1.868 | – |
52 | 86.80 | 3036 | 583 | C33H37N5O5 | Dihydroergotamine | 86 | 1.094 | 5.458 | – |
53 | 87.11 | 3047 | 244 | C14H16N2O2 | 3-Benzylhexahydroprrolo[1,2-a]pyrazine-1,4-dione | 92 | 1.003 | 2.742 | – |