Background
Methods
Cell Culture
Sampling
Thermal desorption
GC-MS analyses
Reagents and standards
Calibration
Results
Identification and quantification of VOCs released by CALU-1 cells
A: Summary of all substances identified by spectral match and confirmation of retention time | ||||
---|---|---|---|---|
No. | Compound | tR [min] | CAS | |
1 | Methyl alcohol | 8,778 | 67-56-1 | |
2 | Dimethyl ether | 10,323 | 115-10-6 | |
3 | Acetaldehyde | 11,936 | 75-07-0 | |
4 | Methanethiol | 13,130 | 74-93-1 | |
5 | Isobutane | 15,785 | 75-28-5 | |
6 | 2-Methyl-1-propene | 16,118 | 115-11-7 | |
7 | Ethyl alcohol | 16,517 | 64-17-5 | |
8 | Acetonitrile (a) | 17,423 | 75-05-8 | |
9 | 2-Butene (Z or E isomer) | 17,009 | 107-01-7 | |
10 | Butane | 17,186 | 106-97-8 | |
11 | 2-Butene (E or Z isomer) | 17,360 | 115-11-7 | |
12 | 2-Propenal (b) | 19,310 | 107-02-8 | |
13 | Furan | 19,741 | 110-00-9 | |
14 | Propanal | 20,170 | 123-38-6 | |
15 | Acetone | 20,469 | 67-64-1 | |
16 | Isopropyl Alcohol | 21,720 | 67-63-0 | |
17 | 2-Methylbutane | 23,229 | 78-78-4 | |
18 | Ethyl ether | 23,503 | 60-29-7 | |
19 | 1-Propanol | 23,696 | 71-23-8 | |
20 | Pentane | 24,224 | 109-66-0 | |
21 | Methacrolein (c) | 25,375 | 78-85-3 | |
22 | 2-Methylpropanal (d) | 25,917 | 78-84-2 | |
23 | Methyl vinyl ketone | 26,795 | 78-94-4 | |
24 | Trichloromethane | 27,561 | 67-66-3 | |
25 | Tetrahydrofuran | 27,920 | 109-99-9 | |
26 | 2-Butanone (e) | 28,124 | 78-93-3 | |
27 | Ethyl acetate | 29,829 | 141-78-6 | |
28 | 2-Methoxy-2-methylpropane (f) | 30,377 | 1634-04-4 | |
29 | 2-Methyl-1-pentene | 31,692 | 763-29-1 | |
30 | Benzene | 32,418 | 71-43-2 | |
31 | Hexane | 33,003 | 110-54-3 | |
32 | 2-Ethylacrolein | 34,049 | 922-63-4 | |
33 | 3-Methylbutanal (g) | 34,587 | 590-86-3 | |
34 | 2-Ethoxy-2-methylpropane (h) | 35,346 | 637-92-3 | |
35 | 2-Pentanone | 35,868 | 107-87-9 | |
36 | Methyl methacrylate | 36,121 | 80-62-6 | |
37 | 2-Methyl-2-butenal | 37,277 | 1115-11-3 | |
38 | 3-Methylhexane | 38,434 | 589-34-4 | |
39 | Cyclopentanone | 38,750 | 120-92-3 | |
40 | Toluene | 39,466 | 108-88-3 | |
41 | Furfural | 40,044 | 98-01-1 | |
42 | Methyl isobutyl ketone | 40,262 | 108-10-1 | |
43 | Hexanal (i) | 42,001 | 66-25-1 | |
44 | Butyl acetate (j) | 42,624 | 123-86-4 | |
45 | 2,3,4-Trimethylpentane | 42,949 | 565-75-3 | |
46 | 2,3,3-Trimethylpentane (k) | 43,202 | 560-21-4 | |
47 | 4-Methylheptane | 43,385 | 589-53-7 | |
48 | 3-Ethylhexane | 43,580 | 619-99-8 | |
49 | Octane | 44,465 | 111-65-9 | |
50 | p-Xylene | 44,721 | 106-42-3 | |
51 | Styrene | 45,195 | 100-42-5 | |
52 | p-Xylene | 45,363 | 106-42-3 | |
53 | 3-Methyl-2(5H)-furanone | 45,779 | 22122-36-7 | |
54 | 2,3,5-Trimethylhexane (l) | 46,456 | 1069-53-0 | |
55 | 2,4-Dimethylheptane (m) | 46,647 | 2213-23-2 | |
56 | Benzaldehyde | 46,799 | 100-52-7 | |
57 | 4-Methyloctane (n) | 47,697 | 2216-34-4 | |
58 | Octanal | 50,921 | 124-13-0 | |
59 | Limonene | 52,217 | 138-86-3 | |
60 | Decane | 52,572 | 124-18-5 | |
Listed are substances observed in the headspace of medium as well as in the headspace of CALU-1 cancer cells. Letters in parentheses refer to peaks shown in the chromatogram of Figure 1. | ||||
B: List of compounds identified only by means of spectral library match
| ||||
Compound
|
t
R
[min]
|
CAS
|
M
+.
| |
Propene | 7,939 | 115-07-1 | 42 | |
Chloromethane | 8,259 | 74-87-3 | 50 | |
Acetophenone | 51,165 | 98-86-2 | 120 | |
(1E)-1-Butenylbenzene | 53,069 | 824-90-8 | 132 | |
Nonanal | 54,630 | 124-19-6 | 144 | |
Listed are compounds detected in the headspace of medium and CALU-1 cancer cells. Relative molecular mass (RMM) of the suspected molecular ion is given for each presented compound. |
Concentration [ppbv] after 18 hours of incubation | mean ppb Medium | mean ppb Cells | ppb Cells/ppb Medium | |||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Compound | CAS | R2 | LOD [ppbv] | Medium | Cells | |||||||
2,3,3-trimethylpentane
| 560-21-4 | 0,998 | 0,127 | 0,37 | 0,45 | 0,40 | 0,60 | 0,84 | 0,86 | 0,41 | 0,77 | 1,89 |
2,3,5-trimethylhexane
| 1069-53-0 | 0,997 | 0,149 | 0,43 | 0,42 | 0,29 | 0,79 | 0,67 | 0,50 | 0,38 | 0,65 | 1,71 |
2,4-dimethylheptane
| 2213-23-2 | 0,996 | 0,179 | 0,33 | 0,35 | 0,20 | 1,25 | 0,77 | 0,65 | 0,29 | 0,89 | 3,04 |
4-methyloctane
| 2216-34-4 | 0,985 | 1,168 | 1,33 | 1,51 | 2,02 | 4,03 | 2,09 | 2,17 | 1,62 | 2,76 | 1,71 |
TD-GC-MS analyses of the headspace of CALU-1 cells
A | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Concentration [ppbv] after 4 hours of incubation | mean ppb Medium | mean ppb Cells | ppb Cells/ppb Medium | |||||||||||
Compound | CAS | R2 | LOD [ppbv] | Medium | Cells | |||||||||
methacrolein
| 78-85-3 | 0,999 | 0,466 | 5,66 | 9,38 | 3,93 | 0,63 | 0,34 | 0,84 | 0,34 | 0,34 | 4,898 | 0,469 | 0,10 |
2-methylpropanal
| 78-84-2 | 0,998 | 0,143 | 19,80 | 12,98 | 39,53 | 9,12 | 1,21 | below LOD | 3,35 | 2,03 | 20,357 | 1,649 | 0,08 |
methyl tert-butyl ether
| 1634-04-4 | 0,999 | 0,293 | 1,68 | 3,43 | 3,56 | 1,60 | 0,67 | 0,94 | 1,30 | 1,11 | 2,567 | 1,004 | 0,39 |
3-methylbutanal
| 590-86-3 | 0,994 | 0,234 | 142,29 | 184,19 | 218,74 | 73,14 | 0,08 | 2,44 | 3,02 | 2,13 | 154,588 | 1,916 | 0,01 |
n-butyl acetate
| 123-86-4 | 0,999 | 0,134 | 60,47 | 105,13 | 66,58 | 58,08 | 2,01 | 14,70 | 11,27 | 13,08 | 72,566 | 10,267 | 0,14 |
B
| ||||||||||||||
Compound
|
CAS
|
R
2
|
LOD [ppb
v
]
|
Concentration [ppb
v
] after 18 hours of incubation
|
mean ppb Medium
|
mean ppb Cells
|
ppb Cells/ppb Medium
| |||||||
Medium
|
Cells
| |||||||||||||
acetaldehyde
| 75-07-0 | 0,993 | 1,517 | 257,527 | 335,818 | 315,063 | below LOD | 116,472 | 81,692 | 302,803 | 66,054 | 0,22 | ||
acetonitrile
| 75-05-8 | 0,998 | 0,147 | 11,344 | 7,540 | 5,764 | 4,183 | 3,633 | 4,100 | 8,216 | 3,972 | 0,48 | ||
acrolein
| 107-02-8 | 0,998 | 0,718 | 5,703 | 3,462 | 4,079 | 2,185 | 2,071 | 3,238 | 4,415 | 2,498 | 0,57 | ||
methacrolein
| 78-85-3 | 0,999 | 0,466 | 5,933 | 4,975 | 4,723 | 0,811 | 0,344 | 0,702 | 5,210 | 0,619 | 0,12 | ||
2-methylpropanal
| 78-84-2 | 0,998 | 0,143 | 30,915 | 11,773 | 21,277 | 0,532 | 3,573 | 0,083 | 21,322 | 1,396 | 0,07 | ||
2-butanone
| 78-93-3 | 0,999 | 0,149 | 3,523 | 5,206 | 3,084 | 1,114 | 2,812 | 1,669 | 3,938 | 1,865 | 0,47 | ||
methyl tert-butyl ether
| 1634-04-4 | 0,999 | 0,293 | 2,126 | 4,202 | 2,089 | 0,753 | 1,654 | 1,023 | 2,806 | 1,143 | 0,41 | ||
3-methylbutanal
| 590-86-3 | 0,994 | 0,234 | 157,462 | 206,895 | 78,027 | 2,226 | 2,215 | 1,529 | 147,461 | 1,990 | 0,01 | ||
ethyl tert-butyl ether
| 637-92-3 | 0,999 | 0,215 | 6,168 | 11,281 | 5,121 | 2,060 | 4,805 | 2,229 | 7,523 | 3,032 | 0,40 | ||
2-methyl-2-butenal
| 1115-11-3 | 0,985 | 0,430 | 1,839 | 1,024 | 1,163 | below LOD | below LOD | below LOD | 1,342 | 0,000 | 0,00 | ||
hexanal
| 66-25-1 | 0,981 | 0,540 | 2,043 | 2,805 | 1,980 | 0,791 | 1,016 | 0,711 | 2,276 | 0,839 | 0,37 | ||
n-butyl acetate
| 123-86-4 | 0,999 | 0,134 | 43,949 | 31,381 | 26,348 | 11,084 | 3,032 | 3,324 | 33,892 | 5,813 | 0,17 |