Table 2.
Peak | RT 1 | Peak Area | KRI-v 2 | Tentative Identity | CAS No. 3 | KRI-t 4 | RI Range 5 | Chemical Class |
---|---|---|---|---|---|---|---|---|
1 | 15.3 | 392.9 | 453 | Propenal | 107-02-8 | 450 | 60.0–94.4 | Aldehyde |
Methanethiol | 74-93-1 | 449 | 60.4–89.3 | Thiol | ||||
2-methylbutane | 78-78-4 | 464 | 60.0–89.3 | Alkane | ||||
2 | 19.6 | 931.1 | 551 | t-butylmethylether | 1634-04-4 | 546 | 77.5–97.2 | Ether |
2-methylpentane | 107-83-5 | 560 | 60.3–96.0 | Alkane | ||||
Cyclopentane | 287-92-3 | 567 | 76.2–95.6 | Cycloalkane | ||||
3 | 37.1 | 1840.7 | 758 | 2-methylheptane | 592-27-8 | 765 | 94.8–98.1 | Alkane |
4-methylheptane | 589-53-7 | 767 | 90.3–98.2 | Alkane | ||||
4 | 50.4 | 2806.1 | 882 | 3-mercapto-4-methyl- 2-pentanone |
75832-79-0 | 883 | 92.2–99.0 | Ketone |
2-methylbutanoic acid | 116-53-0 | 872 | 70.3–96.9 | Carboxylic acid | ||||
Pentanoic acid | 109-52-4 | 903 | 88.9–95.5 | Carboxylic acid | ||||
5 | 58.9 | 1413.8 | 982 | Phenol | 108-95-2 | 986 | 88.0–99.2 | Benzene alcohol |
Dimethylethylbenzene | 98-06-6 | 990 | 91.7–96.5 | Benzene deriv. | ||||
6 | 63.3 | 3430.5 | 1045 | 5-ethylnonane | 17302-12-4 | 1051 | 92.2–96.7 | Alkane |
4-ethylnonane | 5911-05-7 | 1053 | 91.8–96.9 | Alkane | ||||
7 | 64.8 | 4423.9 | 1067 | 2-methyldecane | 6975-98-0 | 1064 | 92.2–98.8 | Alkane |
4-methyldecane | 2847-72-5 | 1060 | 91.8–98.1 | Alkane | ||||
5-methyldecane | 13151-35-4 | 1058 | 91.2–97.5 | Alkane | ||||
8 | 66.0 | 1717.6 | 1084 | 3-methyldecane | 13151-34-3 | 1071 | 88.4–96.7 | Alkane |
γ-terpinene | 99-85-4 | 1060 | 88.0–96.3 | Monoterpene | ||||
9 | 67.2 | 622.6 | 1103 | Undecane | 1120-21-4 | 1100 | 86.0–98.0 | Alkane |
α-terpinolene | 586-62-9 | 1088 | 85.3–98.0 | Menthane monoterpenoid | ||||
2-isopropyl-3-methoxypyrazine | 25773-40-4 | 1097 | 86.0–97.4 | Pyrazine | ||||
10 | 82.8 | 446.6 | 1402 | δ-nonalactone | 3301-94-8 | 1404 | 69.7–92.6 | Lactone |
Methyl eugenol | 93-15-2 | 1404 | 70.2–93.5 | Phenyl propene | ||||
Histamine | 51-45-6 | 1415 | 13.1–90.9 | Histamine | ||||
11 | 95.0 | 384.6 | 1688 | δ-dodecalactone | 713-95-1 | 1715 | 93.3–97.3 | Lactone |
Dodecan-4-olide | 18679-18-0 | 1677 | 94.6–98.7 | Lactone |
1 Retention times (to 0.01 s, s.d. = 0.02) of VOCs present in major-peak whole-body emissions detected with a 10 m DB-5 column using GC-analysis parameters specified previously. 2 KRI-v = Kovats Retention Index for specific volatile metabolite represented by the individual peak and retention time for a 10 m DB-5 column using 11-alkane (C7–C17) analytical reference-standard calibration. 3 CAS number = Chemical Abstracts Service (CAS) Registry Number, unique numerical identifier. 4 KRI-t = Kovats Retention Index for tentative identify for compounds; indicated as most probable identity based on closest KRI-values. 5 RI = Relevance Index, indicating percentage probability of identity match, based on Kovats values for the specified tentative-identity reference compounds, determined from dual-column data derived from 10 m DB-5 and DB-1701 columns with analytical reference standards; NA = not available (due to limited data from all samples).