Skip to main content
. 2016 Feb 18;12:57. doi: 10.1007/s11306-016-0973-1

Table 1.

Species identity for compounds analysed in ‘Tommy Atkins’ mango headspace samples based upon forward and reverse match hits and temperature programmed retention indices (TPRI), verified with (i) standard samples run on CIR-MS and (ii) standard samples run on GCMS

PTR signal (m/z) (i) Compound Forward match Reverse match TPRI Ref. RI (ii)
15, 33 • Methanol – – – –
45 • Acetaldehyde – – – –
29, 47 • Ethanol – – – –
59 • Acetone – – – –
43, 61 • Propanol 819 850 569 568 (Pino et al. 2005)
73 Methyl ethyl ketone 802 802 583 583 (Miyazaki et al. 2011)
43, 61, 89 Ethyl acetate 958 958 600 611
57, 75 • Butanol 823 826 654 668 (Pino et al. 2005)
43, 103 Ethyl propanoate 945 950 708 714 (Pino et al. 2005)
43, 103 • Methyl butanoate 928 929 715 724 (Pino et al. 2005)
71, 89 • Pentanol 802 802 757 767 (Pino et al. 2005)
43, 57, 71, 89, 117 Ethyl isobutanoate 961 962 746 755
(fragmentation not measured) 115 Methyl crotonate 926 926 751 756 (Pino et al. 2005)
43, 57, 71, 89, 117 • Ethyl butanoate 930 930 797 799 •
(fragmentation not measured) 101 Ethyl crotonate 908 909 834 835 (Pino et al. 2005) •
43, 57, 71, 89, 117 2-Methyl ethyl butanoate 935 950 840 842 (Pino et al. 2005) •
(fragmentation not measured) 115 Methyl tiglate 802 854 858 860 (Costa et al. 2008)
103, 131 Propyl butanoate 949 956 897 896 •
103, 131 Ethyl pentanoate 893 893 901 901
43, 57,71, 99, 131 • Methyl hexanoate 931 935 922 924
81, 95, 137 • α-Pinene 954 954 930 936 •
(fragmentation not measured) 133 Butyl-3-hydroxy ethyl ester 816 816 932 937 (Fan et al. 2009)
(fragmentation not measured) 129 Ethyl tiglate 935 936 934 938 (Costa et al. 2008)
43, 71, 99, 117, 145 Isobutyl butanoate 878 878 950 955 (Robinson et al. 2012)
81, 95, 137 β-Pinene 852 862 979 978
81, 95, 137 β-Myrcene 909 909 990 989 •
43, 71, 99, 117, 145 • Butyl butanoate 925 930 998 994 (Pino et al. 2005) •
43, 71, 99, 117, 145 • Ethyl hexanoate 954 954 1001 1000
81, 95, 137 • 3-Carene 929 944 1008 1011 •
(fragmentation not measured) 135 m-Cymene 837 908 1020 1022
(fragmentation not measured) 135 p-Cymene 913 913 1022 1024
81, 95, 137 • d-Limonene 907 909 1025 1030 •
81, 95, 137 β-Ocimene 888 888 1046 1048
81, 95, 137 • Terpinolene 907 920 1087 1087 •
43, 57, 117, 159 Propyl hexanoate 921 921 1097 1096 (Robinson et al. 2012)
43, 57, 117, 159 • Ethyl heptanoate 895 895 1101 1098 (Robinson et al. 2012) •
57, 159 • Methyl octanoate 935 946 1125 1128
43, 57, 71, 145, 173 Butyl hexanoate 918 918 1196 1188 (Pino et al. 201) •
43, 57, 71, 145, 173 • Ethyl octanoate 934 935 1199 1196 •
43, 57, 155, 187 • Methyl decanoate 906 909 1316 1326
81, 109, 121,135, 137, 149, 205 α-Cubebene 865 865 1349 1351
81, 109, 121,135, 137, 149, 206 α-Ylangene 835 838 1375 1370
81, 109, 121,135, 137, 149, 205 α-Copaene 953 962 1378 1376
81, 109, 121, 135, 137, 149, 205 β-Elemene 894 896 1391 1390
81, 109, 121, 135, 137, 149, 205 β-Cubebene 842 850 1392 1387
43, 57, 71, 155, 201 • Ethyl decanoate 908 908 1406 1395
81, 109, 121,135, 137, 149, 205 α-Gurjinene 917 918 1409 1409
81, 109, 121,135, 137, 149, 205 α-Cedrene 804 858 1415 1412
81, 109, 121,135, 137, 149, 205 • β-Caryophyllene 904 904 1420 1420 •
81, 109, 121,135, 137, 149, 205 Bicyclosesquiphellandrene 865 865 1468 1464
81, 109, 121,135, 137, 149, 205 γ-Muurolene 884 884 1482 1476
81, 109, 121, 135, 137, 149, 205 Germacrene D 898 944 1486 1481
81, 109, 121, 135, 137, 149, 205 α-Muurolene 883 883 1499 1498
(fragmentation not measured for C14 ester)229 Ethyl dodecanoate 882 907 1607 1593 •
81, 109, 121,135, 137, 149, 205 γ-cadinene 905 905 1520 1513
81, 109, 121,135, 137, 149, 205 λ-Cadinene 915 915 1530 1523
(fragmentation not measured for C15 ester)257 Ethyl tetradecanoate 824 824 1793 1794

TPRIs are presented next to reference retention indices from Babushok et al. (2011) unless otherwise stated