Table 5.
Summary of VOCs emitted from all illicit heroin samples (sample code F in Section 1.5) and Sigma Pseudo™ Narcotic Scent Heroin formulation (sample code G in Section 1.5) and sampled over 1 h at room temperature. Sigma Pseudo™ Narcotic Scent Heroin formulation is indicated by underlined fonts.
| Compound | CAS | RT (min) |
Published Descriptors |
Published ODT (ppm) |
Sample code | Models | Net % match | PAC | OAV | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Flavornet[7] | TGSC[8] | LRI & Odour[6] | Devos et al. [5] | |||||||||
| Ethylene oxide | 75-21-8 | 1.06 | 8.51E+02 | F | 1 | 3: 44 45 46 | 66 | 3.54E+06 | 4.16E+03 | |||
| G | 1 | 4: 44 45 46 43 | 68 | 1.75E+06 | 2.06E+03 | |||||||
| +2-nitropropane | 79-46-9 | 1.12 | 7.24E+00 | F | 2 | 3: 43 41 58 | 74 | 1.30E+04 | 1.80E+03 | |||
| Methyl chloride | 74-87-3 | 1.15 | F | 1 | 2: 50 52 | 73 | 1.00E+04 | |||||
| +Isobutanol | 78-83-1 | 1.19 | Wine, Solvent, Bitter | Ethereal, Winey | F | 1 | 70 | 4.81E+04 | ||||
| F | 2 | 6: 42 57 43 41 56 39 | 68 | 8.76E+04 | ||||||||
| Hexane | 110-54-3 | 1.19 | Alkane | 2.19E+01 | F | 1 | 6: 43 41 57 42 56 39 | 82 | 7.74E+04 | 3.54E+03 | ||
| F | 2 | 6: 42 57 43 41 56 39 | 82 | 8.76E+04 | 4.00E+03 | |||||||
| Isobutane | 75-28-5 | 1.23 | 1.00E+01 | F | 1 | 10: 43 42 41 57 72 39 55 56 38 58 | 83 | 8.96E+05 | 8.96E+04 | |||
| F | 2 | 13: 43 42 41 72 39 57 56 63 53 38 73 58 37 | 83 | 1.18E+06 | 1.18E+05 | |||||||
| Isobutyraldehyde | 78-84-2 | 1.23 | Pungent, Malt, Green | Spicy | 4.07E-02 | F | 1 | 10: 43 42 41 57 72 39 55 56 38 58 | 78 | 8.96E+05 | 2.20E+07 | |
| F | 2 | 13: 43 42 41 72 39 57 56 63 53 38 73 58 37 | 77 | 1.18E+06 | 2.89E+07 | |||||||
| 4-methyldecane | 2847-72-5 | 1.39 | F | 1 | 4: 71 57 41 72 | 67 | 4.33E+05 | |||||
| F | 2 | 9: 43 42 41 39 55 85 53 38 69 | 66 | 4.19E+05 | ||||||||
| 2-methylpentane | 107-83-5 | 1.39 | F | 1 | 4: 71 57 41 72 | 97 | 4.33E+05 | |||||
| F | 2 | 9: 43 42 41 39 55 85 53 38 69 | 97 | 4.19E+05 | ||||||||
| Ethylenimine | 151-56-4 | 1.40 | F | 2 | 9: 43 42 41 39 55 85 53 38 69 | 86 | 3.48E+05 | |||||
| 2,3-dimethylbutane | 79-29-8 | 1.40 | F | 2 | 9: 43 42 41 39 55 85 53 38 69 | 81 | 3.48E+05 | |||||
| 3,4,5-trimethyl-1-hexene | 56728-10-0 | 1.40 | F | 1 | 68 | 2.72E+05 | ||||||
| F | 2 | 8: 71 43 57 56 70 51 39 86 | 67 | 3.94E+05 | ||||||||
| 3-methylhexane | 589-34-4 | 1.40 | F | 2 | 8: 71 43 57 56 70 51 39 86 | 75 | 2.78E+05 | |||||
| +1-butanol | 71-36-3 | 1.42 | Medicine, Fruit | Fermented | 4.90E-01 | F | 1 | 6: 43 41 57 42 56 39 | 66 | 7.74E+04 | 1.58E+05 | |
| F | 2 | 81 | 1.12E+04 | 2.29E+04 | ||||||||
| G | 1 | 4: 39 41 69 43 | 72 | 6.39E+04 | 1.30E+05 | |||||||
| 3-methylpentane | 96-14-0 | 1.45 | F | 1 | 3: 71 56 57 | 87 | 5.52E+04 | |||||
| F | 2 | 88 | 2.45E+04 | |||||||||
| 2-methylaziridine | 75-55-8 | 1.49 | F | 1 | 3: 71 56 57 | 79 | 5.52E+04 | |||||
| F | 2 | 2: 41 56 | 80 | 3.37E+04 | ||||||||
| Isocyanatomethane | 624-83-9 | 1.52 | F | 1 | 77 | 1.32E+04 | ||||||
| Tolycaine | 3686-58-6 | 1.52 | F | 1 | 1: 86 | 67 | 8.96E+02 | |||||
| +Propene | 115-07-1 | 1.65 | 5.25E+01 | F | 2 | 3: 42 39 41 | 73 | 3.41E+04 | 6.50E+02 | |||
| +Butane | 106-97-8 | 1.66 | 2.04E+02 | F | 1 | 4: 58 43 42 38 | 74 | 1.45E+05 | 7.10E+02 | |||
| F | 2 | 79 | 2.36E+05 | 1.15E+03 | ||||||||
| +Acetone | 67-64-1 | 1.66 | Solvent | 1.45E+01 | F | 1 | 4: 58 43 42 38 | 92 | 1.45E+05 | 1.00E+04 | ||
| F | 2 | 5: 43 58 39 37 38 | 97 | 3.14E+05 | 2.18E+04 | |||||||
| Hydrazine | 302-01-2 | 1.97 | 3.00E+00 | F | 1 | 1: 33 | 78 | 1.19E+03 | 3.97E+02 | |||
| Cyclohexane | 110-82-7 | 1.98 | 2.19E+01 | G | 1 | 9: 39 84 56 42 55 69 85 50 54 | 96 | 2.71E+05 | 1.24E+04 | |||
| +Ethylacetate | 141-78-6 | 2.32 | Pineapple | Ethereal, Fruity, Sweet, Weedy, Green | 2.63E+00 | F | 2 | 96 | 2.41E+05 | 9.17E+04 | ||
| Propylene glycol | 57-55-6 | 2.33 | F | 1 | 2: 43 45 | 69 | 5.16E+04 | |||||
| F | 2 | 3: 45 61 44 | 65 | 8.74E+04 | ||||||||
| +Isopropyl alcohol | 67-63-0 | 2.33 | Alcohol, Musty, Woody | 1.02E+01 | F | 1 | 2: 43 45 | 69 | 2.14E+04 | 2.09E+03 | ||
| +Ethanol | 64-17-5 | 2.33 | Sweet | Alcoholic | 2.88E+01 | F | 2 | 3: 45 61 44 | 68 | 6.90E+04 | 2.39E+03 | |
| +Acetic anhydride | 108-24-7 | 3.66 | Sharp, Vinegar | 5.89E-01 | F | 1 | 2: 43 42 | 76 | 6.24E+03 | 1.06E+04 | ||
| F | 2 | 4: 43 37 42 38 | 71 | 1.43E+05 | 2.43E+05 | |||||||
| G | 1 | 1: 43 | 69 | 3.64E+04 | 6.18E+04 | |||||||
| nitrocyclohexane | 1122-60-7 | 10.29 | G | 1 | 3: 83 55 41 | 74 | 2.39E+04 | |||||
| m-cymene | 535-77-3 | 11.33 | G | 1 | 93 | 4.08E+04 | ||||||
| 1-(3-methylphenyl)-ethanone | 585-74-0 | 11.34 | G | 1 | 86 | 2.84E+04 | ||||||
| tert-butyl-benzene | 98-06-6 | 11.34 | G | 1 | 88 | 2.84E+04 | ||||||
| 1,2,3,4-tetramethylbenzene | 488-23-3 | 11.35 | Gasoline, Sweet | 2.63E-02 | F | 1 | 3: 120 119 134 | 66 | 2.94E+04 | 1.12E+06 | ||
| G | 1 | 86 | 4.08E+04 | 1.55E+06 | ||||||||
| +p-cymene | 99-87-6 | 11.35 | Solvent, Gasoline, Citrus | Terpenic | 2.14E-03 | F | 1 | 3: 120 119 134 | 65 | 2.94E+04 | 1.37E+07 | |
| G | 1 | 91 | 4.08E+04 | 1.91E+07 | ||||||||
| Isodurene | 527-53-7 | 11.37 | F | 1 | 3: 120 119 134 | 69 | 2.94E+04 | |||||
| +Acetic acid | 64-19-7 | 12.09 | Sour | Acidic | 1.45E-01 | F | 1 | 5: 43 60 41 59 47 | 97 | 5.74E+07 | 3.97E+08 | |
| F | 2 | 99 | 2.62E+05 | 1.81E+06 | ||||||||
| G | 1 | 5: 45 43 60 46 105 | 100 | 5.84E+07 | 4.04E+08 | |||||||
| Nitrogen dioxide | 10102-44-0 | 12.29 | 1.86E-01 | G | 1 | 1: 46 | 76 | 9.21E+02 | 4.95E+03 | |||
| +Furfural | 98-01-1 | 12.71 | Bread, Almond, Sweet | Sweet, Woody, Almond, Baked bread | 7.76E-01 | F | 2 | 93 | 3.22E+04 | 4.15E+04 | ||
| Fenbendazole | 43210-67-9 | 12.98 | F | 1 | 3: 267 269 268 | 66 | 5.95E+04 | |||||
| +Propanoic acid | 79-09-4 | 13.91 | Pungent, Rancid, Soy | Pungent, Acidic, Cheesy, Vinegar | 3.55E-02 | F | 1 | 94 | 9.03E+04 | 2.54E+06 | ||
| Propanoic acid, anhydride | 123-62-6 | 13.91 | F | 2 | 5: 57 209 193 82 69 | 68 | 3.17E+03 | |||||
| G | 1 | 1: 57 | 66 | 4.74E+03 | ||||||||
| Benzaldehyde | 100-52-7 | 14.10 | Almond, Burnt sugar | Fruity | 3.00E-03 | 4.17E-02 | G | 1 | 2: 105 77 | 76 | 5.40E+04 | 1.30E+06 |
| 2-chloroacetophenone | 532-27-4 | 14.10 | Apple blossom | 2.57E-02 | G | 1 | 2: 105 77 | 77 | 5.40E+04 | 2.10E+06 | ||
| Isobutyrophenone | 611-70-1 | 14.10 | Green | G | 1 | 2: 105 77 | 66 | 3.06E+04 | ||||
| Ethyl cyclohexane | 1678-91-7 | 15.20 | G | 1 | 1: 83 | 70 | 7.33E+04 | |||||
| Butyric acid | 107-92-6 | 15.53 | Rancid, Cheese, Sweat | Sharp, Acetic, Cheese, Butter, Fruit | 3.89E-03 | F | 1 | 3: 60 42 37 | 95 | 4.20E+05 | 1.08E+08 | |
| +Pentanoic acid | 109-52-4 | 15.53 | Sweat | Sickening, Putrid, Acidic, Sweaty, Rancid | 4.79E-03 | F | 1 | 5: 60 45 73 43 39 | 89 | 3.45E+05 | 7.22E+07 | |
| 2,2-dimethylbutane | 75-83-2 | 15.87 | F | 1 | 82 | 1.06E+04 | ||||||
| Methyl benzoate | 93-58-3 | 16.26 | Prune, Lettuce, Herb, Sweet | Phenolic | 1.07E-01 | G | 1 | 97 | 1.74E+05 | 1.63E+06 | ||
| +Toluene | 108-88-3 | 19.16 | Paint | Sweet | 1.55E+00 | F | 2 | 80 | 2.84E+04 | 1.84E+04 | ||
| +Dimethylsulfone | 67-71-0 | 20.11 | Sulfur, Burnt | Sulfurous, Burnt | F | 2 | 2: 79 62 | 96 | 1.94E+05 | |||
| Methyl formate | 107-31-3 | 22.87 | Fruity, Plum | 9.33E+01 | G | 1 | 1: 60 | 73 | 1.83E+03 | 1.96E+01 | ||
| Diethyl Phthalate | 84-66-2 | 27.46 | F | 1 | 69 | 9.71E+03 | ||||||
If two references for ODTs are available, ODT from Devos, et al. [5] is used to calculate OAV. RT=Retention Time. ODT=Odor Detection Threshold. Code, see Section 1.5. Models=significant ions used for identification/semi-quantitation, # before colon is number of significant ions, #’s after colon are m/z. Net % match as calculated using AMDIS and target specialty mass spectral libraries. PAC = Peak Area Counts, and refers to relative abundance as given by the mass spectral detector. OAV = Odor Activity Value, and is calculated as ratio of PAC: OAV. Underlined items highlight the compounds found in Pseudo Scent Heroin. + Compounds indicate confirmation with reference standards, matching retention time and spectra.