Table 2.
Pearson correlation of volatile and semi-polar metabolites with total capsaicinoid levels in pericarp, placenta and seeds and with the capsaicin analogue detected by LCMS
| Type | Ret(min) | Mass | RI | Putative identity | HCA cluster | Correlation to capsaicin pericarp | Correlation to capsaicinseed and placenta | Correlation to capsaicin analog LCMS |
|---|---|---|---|---|---|---|---|---|
| Volatile | 38.7 | 55 | 1657.5 | 9-Tetradecenal, (Z)- | A | 0.90 | 0.53 | 0.88 |
| 27.3 | 70 | 1253.7 | Heptyl isobutanoate | A | 0.86 | 0.41 | 0.82 | |
| 29.9 | 82 | 1332.7 | Hexanoic acid, 3-hexenyl ester, (Z)- | A | 0.85 | 0.57 | 0.79 | |
| 25.0 | 71 | 1187.3 | Butanoic acid, hexyl ester | A | 0.84 | 0.59 | 0.83 | |
| 23.8 | 56 | 1153.4 | Hexyl 2-methylpropanoate | A | 0.82 | 0.66 | 0.82 | |
| 38.8 | 41 | 1664 | Oxacyclotetradecan-2-one | A | 0.81 | 0.71 | 0.81 | |
| 21.7 | 71 | 1093.6 | Butanoic acid, pentyl ester | A | 0.81 | 0.36 | 0.79 | |
| 38.8 | 55 | 1662 | Oxacyclotetradecan-2-one | A | 0.80 | 0.72 | 0.81 | |
| 24.9 | 67 | 1183 | cis-3-Hexenyl Butyrate | A | 0.79 | 0.36 | 0.75 | |
| 23.3 | 103 | 1138 | Pentyl 2-methylbutanoate | A | 0.79 | 0.73 | 0.81 | |
| 27.0 | 56 | 1244.7 | Hexyl n-valerate | A | 0.78 | 0.70 | 0.78 | |
| 20.2 | 43 | 1051.4 | Pentylisobutyrate | A | 0.78 | 0.59 | 0.81 | |
| 28.1 | 56 | 1278.6 | Hexyl n-valerate | A | 0.78 | 0.58 | 0.78 | |
| 22.0 | 70 | 1101.7 | Isopentyl 2-methylbutanoate | A | 0.78 | 0.71 | 0.79 | |
| 16.7 | 43 | 956.08 | 3-Heptanone, 5-methyl- | A | 0.77 | 0.29 | 0.67 | |
| 23.7 | 68 | 1148.3 | 3-Methyl-3-butenyl 3-methylbutanoate | A | 0.76 | 0.71 | 0.79 | |
| 39.4 | 43 | 1683.6 | 13-Tetradecanolide | A | 0.76 | 0.63 | 0.77 | |
| 23.7 | 70 | 1150.6 | iso-Amyl isovalerate | A | 0.75 | 0.58 | 0.75 | |
| 33.8 | 55 | 1466.5 | 1-Pentadecene | A | 0.74 | 0.69 | 0.78 | |
| 35.6 | 56 | 1530.8 | 1-Tridecanol | A | 0.74 | 0.66 | 0.74 | |
| 33.8 | 43 | 1468.2 | n-Heptyl hexanoate | A | 0.73 | 0.65 | 0.76 | |
| 18.8 | 43 | 1014.9 | 3-Methyl-1-butanol, 2-methylpropanoate | A | 0.71 | 0.60 | 0.72 | |
| 38.5 | 43 | 1647.5 | Hexadecane, 2-methyl- | A | 0.70 | 0.47 | 0.68 | |
| 30.0 | 117 | 1337.7 | 4-methylpentyl 4-methylpentanoate | A | 0.69 | 0.72 | 0.71 | |
| 28.0 | 82 | 1273.4 | 3-Hexen-1-ol valerate, (Z)- | A | 0.69 | 0.47 | 0.61 | |
| 25.8 | 70 | 1209.7 | Pentanoic acid, 4-methyl-, pentyl ester | A | 0.68 | 0.66 | 0.66 | |
| 23.6 | 43 | 1145.6 | Hexyl 2-methylpropanoate | A | 0.67 | 0.71 | 0.70 | |
| 23.4 | 43 | 1141.7 | n-Amyl isovalerate | A | 0.66 | 0.76 | 0.70 | |
| 22.4 | 43 | 1111.8 | Hexyl 2-methylpropanoate | A | 0.65 | 0.73 | 0.68 | |
| 32.8 | 69 | 1430.7 | alpha-Ionone | A | 0.64 | 0.71 | 0.68 | |
| 22.1 | 70 | 1106.3 | Butanoic acid, 3-methyl-, 3-methylbutyl ester | A | 0.63 | 0.72 | 0.63 | |
| 20.4 | 43 | 1057.5 | Pentyl 2-methylpropanoate | A | 0.62 | 0.73 | 0.68 | |
| 25.4 | 56 | 1196.7 | 4-methylpentyl 3-methylbutanoate | A | 0.61 | 0.76 | 0.64 | |
| 35.6 | 71 | 1531.7 | gamma-Macrocarpene, (E)- | A | 0.60 | 0.78 | 0.64 | |
| 12.2 | 56 | 829.52 | 1-Pentanol, 4-methyl- | A | 0.60 | 0.86 | 0.64 | |
| 26.9 | 70 | 1242.4 | Isopentyl hexanoate | A | 0.59 | 0.38 | 0.60 | |
| 28.9 | 70 | 1301 | 4-Methyl-1-hexanol 2-methylbutanoate | A | 0.58 | 0.76 | 0.60 | |
| 34.8 | 91 | 1499.6 | gamma-Humulene | A | 0.58 | 0.69 | 0.65 | |
| 25.9 | 69 | 1212.1 | à-Citronellol | A | 0.57 | 0.75 | 0.62 | |
| 34.8 | 93 | 1502.9 | gamma-Humulene | A | 0.56 | 0.67 | 0.63 | |
| 31.0 | 43 | 1368.9 | alpha-Longipinene | A | 0.53 | 0.65 | 0.59 | |
| 31.7 | 91 | 1392 | Benzyl 3-methylbutanoate | A | 0.51 | 0.75 | 0.51 | |
| 26.5 | 67 | 1230.6 | Hexyl 2-methylbutanoate | A | 0.48 | 0.68 | 0.52 | |
| 26.8 | 43 | 1238.1 | Heptyl isobutanoate | A | 0.48 | 0.50 | 0.52 | |
| 34.5 | 177 | 1490.7 | beta-Ionone | A | 0.47 | 0.64 | 0.51 | |
| 26.7 | 56 | 1234.2 | Hexyl 3-methylbutanoate | A | 0.47 | 0.68 | 0.51 | |
| 29.1 | 73 | 1308.8 | Nonanoic acid | A | 0.46 | 0.72 | 0.50 | |
| 31.3 | 82 | 1380 | Hexenyl (3Z)-hexenoate, (3Z)- | A | 0.45 | 0.56 | 0.48 | |
| 13.4 | 56 | 863.91 | 1-Hexanol | A | 0.44 | 0.75 | 0.47 | |
| Semi-polar metabolites | 39.5 | 318.17 | capsaicin/capsaicin analogue | B | 0.98 | 0.55 | 1.00 | |
| 17.9 | 395.19 | Hexanol–pentose–hexose | B | 0.87 | 0.33 | 0.87 | ||
| 21.6 | 665.17 | Chrysoeriol diglucose | B | 0.76 | 0.28 | 0.66 | ||
| 19.2 | 651.16 | Luteolin-O-acetyl-diglucose | B | 0.73 | 0.27 | 0.63 | ||
| 13.9 | 903.24 | Quercetin-dihexose-deoxyhexose-pentose | B | 0.65 | 0.29 | 0.62 | ||
| 12.6 | 447.15 | Benzyl alcohol-hexose-pentose + FA | B | 0.63 | 0.21 | 0.67 | ||
| 18.4 | 725.19 | 3,4′,5,7-Tetrahydroxyflavone; 3-O-[Rhamnosyl-(1->?)-galactoside], 7-O-arabinoside | B | 0.58 | 0.22 | 0.56 | ||
| 13.3 | 337.09 | Coumaroylquinic acid | B | 0.57 | 0.12 | 0.60 | ||
| 16.0 | 425.2 | 1-Hexanol; O-[?-d-Glucopyranosyl-(1?2)-?-d-glucopyranoside] | B | 0.53 | 0.14 | 0.59 |
Ret retention time (minutes), Mass nominal mass (in case of volatiles) or exact mass (in case of semi-polar metabolites), RI retention index, HCA cluster refers to the cluster in the HCA for volatiles (Fig. 3) or semi-polar metabolites (Fig. 4). Only metabolites with a putative identity are shown. Total capsaicinoids used in the correlation analysis was measured previously (Wahyuni et al. 2011)