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Table 1

From: Release of volatile organic compounds (VOCs) from the lung cancer cell line CALU-1 in vitro

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.