Table 1.
Peak | RT 1 | Peak Area | KRI-v 2 | Tentative Identity | CAS No. 3 | KRI-t 4 | RI Range 5 | Chemical Class |
---|---|---|---|---|---|---|---|---|
1 | 13.6 | 646.3 | 414 | Trimethylamine | 75-50-3 | 425 | 82.5–91.0 | Amine |
2 | 14.3 | 127.4 | 431 | Acetaldehyde | 75-07-0 | 429 | 46.6–93.4 | Aldehyde |
Methanol | 67-56-1 | 425 | 45.1–94.1 | Alcohol | ||||
3 | 15.3 | 335.5 | 449 | Ethanol | 64-17-5 | 449 | 20.8–89.9 | Alcohol |
4 | 17.9 | 693.1 | 512 | Acetone (propan-2-one) | 67-64-1 | 498 | 76.9–94.4 | Ketone |
Propanal | 123-38-6 | 499 | 77.7–92.9 | Aldehyde | ||||
Ethanethiol | 75-08-1 | 516 | 77.4–95.7 | Thiol | ||||
5 | 21.3 | 516.0 | 590 | S(+)-2-butanol | 78-92-2 | 591 | 92.4–92.9 | Alcohol |
3-methylpentane | 96-14-0 | 579 | 79.7–96.2 | Alkane | ||||
6 | 26.5 | 161.3 | 656 | Acetol (1-hydroxy-2-propanone) | 116-09-6 | 655 | 77.7–80.2 | Ketone |
3-methylfuran | 930-27-8 | 630 | 75.3–90.0 | Furan | ||||
7 | 30.0 | 614.4 | 697 | Heptane | 142-82-5 | 700 | 88.7–90.9 | Alkane |
3-ethylpentane | 617-78-7 | 685 | 92.2–94.9 | Alkane | ||||
8 | 50.4 | 1543.3 | 882 | 3-mercapto-4-methyl- 2-pentanone |
75832-79-0 | 883 | 88.4–97.4 | Ketone |
2-methylbutanoic acid | 116-53-0 | 872 | 82.4–98.2 | Carboxylic acid | ||||
2-furanmethanol | 98-00-0 | 860 | 81.9–97.6 | Alcohol | ||||
9 | 58.9 | 2491.0 | 982 | Phenol | 108-95-2 | 986 | 93.7–96.1 | Benzene alcohol |
Dimethylethylbenzene | 98-06-6 | 990 | 92.7–94.5 | Benzene derivative | ||||
10 | 62.1 | 1959.5 | 1027 | Limonene | 138-86-3 | 1029 | 96.7–98.3 | Cyclic monoterpene |
1-heptanethiol | 1639-09-4 | 1021 | 96.9–98.5 | Alkanethiol | ||||
11 | 63.3 | 3181.6 | 1045 | 5-ethylnonane | 17302-12-4 | 1051 | 87.0–97.8 | Alkane |
1-methyl-4-isopropenyl-1-cyclohexene | 138-86-3 | 1030 | 92.8–96.7 | Cyclohexene, monoterpene |
||||
12 | 64.8 | 4649.0 | 1067 | 2-methyldecane | 6975-98-0 | 1064 | 94.8–99.7 | Alkane |
4-methyldecane | 2847-72-5 | 1060 | 91.3–99.0 | Alkane | ||||
13 | 65.9 | 1979.3 | 1084 | 3-methyldecane | 13151-34-3 | 1071 | 89.8–97.4 | Alkane |
Undecane | 1120-21-4 | 1100 | 90.6–95.9 | Alkane | ||||
14 | 82.8 | 532.5 | 1402 | δ-nonalactone | 3301-94-8 | 1404 | 78.3–96.9 | Lactone |
Methyl eugenol | 93-15-2 | 1404 | 79.2–93.1 | Phenyl propene | ||||
15 | 95.0 | 975.5 | 1688 | 2-pentadecanol | 1653-34-5 | 1710 | 94.33 | Alcohol |
Butyl cinnamate | 538-65-8 | 1702 | 94.62 | Ester | ||||
16 | 104.9 | 137.9 | 1919 | Heptadecanal | 629-90-3 | 1920 | 85.7–96.4 | Aldehyde |
Pentadecyl acetate | 629-58-3 | 1907 | 68.2–97.7 | Ester |
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 known values for specific VOC metabolites, represented by an 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).