. Author manuscript; available in PMC: 2014 Nov 7.

Published in final edited form as: J Chromatogr B Analyt Technol Biomed Life Sci. 2012 Jun 7;901:41–46. doi: 10.1016/j.jchromb.2012.05.038

Table.

List of compounds identified in P. aeruginosa PA14 headspace.

Name	Formula	MW	Sim.	Area %	Δ	R.T. (s)	R.I.	Classification
Hydrogen cyanide	CHN	27	948	0.73	+	192, 1.150	--	Others
^* Methyl alcohol	CH₄O	32	957	0.82	+	196, 1.180	--	Alcohols
Acetic acid	C₂H₄O₂	60	948	0.12	++++	376, 1.375	755	Acid
Dimethyl sulfide	C₂H₆S	62	922	4.39	++++	224, 1.215	520	Others
^* Pyrrole	C₄H₅N	67	943	0.04	++	376, 1.790	755	Heteroaromatics
2-Butanone	C₄H₈O	72	899	3.23	++	256, 1.370	601	Ketones
Thiocyanic acid methyl ester	C₂H₃NS	73	926	0.02	++++	336, 1.735	710	Others
^* 2-Methyl-2-propanol	C₄H₁₀O	74	929	<0.01	++	224, 1.405	521	Alcohols
^* 2-Butanol	C₄H₁₀O	74	840	0.44	++++	260, 1.380	606	Alcohols
1-Butanol	C₄H₁₀O	74	868	0.30	++	300, 1.520	662	Alcohols
^* 2,3-Butanedione	C₄H₆O₂	86	906	0.03	+	252, 1.115	590	Ketones
^* 3-Methyl-2-butanone	C₅H₁₀O	86	913	0.01	+	296, 1.450	656	Ketones
2-Pentanone	C₅H₁₀O	86	932	3.02	++	316, 1.490	684	Ketones
^* 2-Pentanol	C₅H₁₂O	88	836	0.24	++++	324, 1.540	695	Alcohols
3-Methyl-1-butanol	C₅H₁₂O	88	933	0.51	++	356, 1.615	732	Alcohols
^* Methyl thiolacetate	C₃H₆OS	90	889	0.30	++++	328, 1.415	700	Others
^* Methyl pyrazine	C₅H₆N₂	94	951	0.48	+	444, 1.600	828	Heteroaromatics
^* 4-Methyl-4-penten-2-one	C₆H₁₀O	98	865	2.23	++	372, 1.545	750	Ketones
^* 3-Methyl-3-penten-2-one	C₆H₁₀O	98	929	0.44	++++	456, 1.620	840	Ketones
^* 3-Methyl-2-pentanone	C₆H₁₂O	100	935	2.42	++++	372, 1.530	750	Ketones
^* 2-Hexanone	C₆H₁₂O	100	897	2.04	+	408, 1.565	791	Ketones
^* Benzonitrile	C₇H₅N	103	963	0.08	+	608, 1.860	992	Func. Benzenes
2,5-Dimethyl-pyrazine	C₆H₈N₂	108	944	5.07	+++	532, 1.600	916	Heteroaromatics
2-Heptanone	C₇H₁₄O	114	949	0.50	+	508, 1.600	892	Ketones
^* Benzoxazole	C₇H₅NO	119	924	0.04	++	644, 1.705	1029	Heteroaromatics
^* Acetophenone	C₈H₈O	120	974	1.22	+	688, 1.800	1075	Func. Benzenes
^* (R)- à-Methyl-benzenemethanol	C₈H₁₀O	122	891	0.08	++++	684, 1.805	1071	Func. Benzenes
^* (E)-2-Octenal	C₈H₁₄O	126	923	0.05	++	676, 1.695	1063	Aldehydes
^* Acetyl valeryl	C₇H₁₂O₂	128	798	0.03	+	452, 1.555	836	Ketones
^* 2-Methyl-benzoxazole	C₈H₇NO	133	854	0.01	++	736, 1.690	1128	Heteroaromatics
2-Aminoacetophenone	C₈H₉NO	135	967	0.39	++	900, 1.955	1317	Func. Benzenes
^* 2-Methyl-3-isopropylpyrazine	C₈H₁₂N₂	136	828	0.05	+	672, 1.585	1059	Heteroaromatics
2-Nonanone	C₉H₁₈O	142	939	1.88	++	704, 1.630	1092	Ketones
^* 4-Methyl-quinazoline	C₉H₈N₂	144	764	0.01	+	940, 1.850	1369	Heteroaromatics
^* 1-Phenyl-1-butanone	C₁₀H₁₂O	148	803	0.01	++++	856, 1.760	1264	Func. Benzenes
^* 2-Butyl-3-methylpyrazine	C₉H₁₄N₂	150	722	0.03	+	804, 1.610	1205	Heteroaromatics
^* 2-Ethyl-3-(methylthio)-pyrazine	C₇H₁₀N₂S	154	722	0.02	++++	856, 1.645	1264	Heteroaromatics
^* 3-Decanone	C₁₀H₂₀O	156	807	0.02	++	792, 1.610	1191	Ketones
2-Undecanone	C₁₁H₂₂O	170	954	0.80	++	884, 1.630	1296	Ketones
^* 2-Dodecanone	C₁₂H₂₄O	184	867	0.02	++	964, 1.640	1400	Ketones
^* 2-Tridecanone	C₁₃H₂₆O	198	932	0.11	++	1040, 1.645	1500	Ketones
Unidentified 1			677	0.22	++++	324, 1.580	695	Unknowns
Unidentified 2			562	3.25	+	532, 1.615	916	Unknowns
Unidentified 3			739	0.03	+	572, 1.565	956	Unknowns
Unidentified 4			597	0.01	+	620, 1.540	1004	Unknowns
Unidentified 5	C₇H₇N₃	133	822	0.05	++++	760, 1.880	1155	Heteroaromatics
Unidentified 6	C₁₀H₂₀O	156	808	0.02	++	764, 1.630	1159	Ketones
Unidentified 7			668	0.02	+	836, 1.620	1241	Unknowns
Unidentified 8			627	0.01	++	860, 1.645	1268	Unknowns
Unidentified 9			797	0.05	++	892, 1.640	1306	Unknowns
Unidentified 10	C₉H₈N₂	144	879	0.02	++	904, 1.765	1322	Heteroaromatics
Unidentified 11			716	0.03	+	932, 1.745	1358	Unknowns
Unidentified 12			565	0.01	+	976, 1.460	1416	Unknowns
Unidentified 13	C₁₅H₂₂	202	840	0.02	++++	1004, 1.525	1453	Unknowns
Unidentified 14	C₁₂H₂₂O₂	198	817	0.13	++++	1024, 1.665	1479	Unknowns
Unidentified 15			890	0.05	+	1044, 1.480	1506	Unknowns

Notes:

Indicates volatiles that have not been previously reported for P. aeruginosa.

MW = Molecular weight

Sim. = Similarity to reference spectrum on a scale of 0 – 999, with higher scores indicating greater similarity

Area % = Area percent of the Total Ion Chromatogram (TIC) of the peak with respect to the total area of the 181 peaks in the sample

Δ = Fold-increase over blank: (+) 2–10; (++) 11–100; (+++) 101–1000; (++++) Present in the sample, but not the blank

RTs = Retention times: first dimension, second dimension

RI = Retention index; Bolded values indicate a match to previously reported RIs. RIs could not be calculated for hydrogen cyanide or methanol based on the internal standards used.