. Author manuscript; available in PMC: 2018 Nov 19.

Published in final edited form as: Metabolomics. 2017 Jan 12;13(2):18. doi: 10.1007/s11306-016-1161-z

Table 3.

K. pneumoniae-associated volatile compounds with intraclass correlation coefficient (ICC) > 0.75

CAS #	Compound	Relative abundance (TIC, thousands)				Between:Within Group Variance	Previously Reported
CAS #	Compound	BHI	LB	MHB	TSB	Between:Within Group Variance	Previously Reported
290-37-9	Pyrazine	726	25	53 ^a	1259 ^a	36.4	^h
109-08-0	2-methylpyrazine ^b	880	68	139	531	29.0	^f-^h
32736-94-0	2,5-dimethyl-3-(2-methylpropyl)-pyrazine	9 ^a	0 ^a	1 ^a	3	19.7	^g
15707-34-3	5-ethyl-2,3-dimethylpyrazine	8 ^a	1	1 ^a	1 ^a	14.7	-
5910-89-4	2,3-dimethylpyrazine	36 ^a	2	3 ^a	7	13.4	^f
-	Analyte 835 (Pyrazine, C₈H₁₀N₂) ^b	68	3	3	23	12.9	-
13360-64-0	2-ethyl-5-methylpyrazine	313 ^a	48	48 ^a	131 ^a	6.4	^f, ^g
13360-65-1	3-ethyl-2,5-dimethylpyrazine	158 ^a	19	26 ^a	68 ^a	5.8	^f, ^g
600-14-6	penxtane-2,3-dione	70 ^a	135	256	17 ^a	5.2	^g
693-54-9	decan-2-one ^b	25	18	45	146	5.1	^g
-	Analyte 690 (Pyrazine, C₇H₁₀N₂)	22 ^a	6	16	4	5.0	-
13925-00-3	2-ethylpyrazine	24 ^a	0 ^a	3 ^a	10	4.9	-
103-79-7	1-phenylpropan-2-one ^b	3896	392	143	1214	4.6	^d, ^g
13925-07-0	2-ethyl-3,5-dimethylpyrazine	10 ^a	3	26	1	4.4	^g
-	Analyte 558 (Pyrazine, C₆H₈N₂) ^b	20311	8249	8087	20207	4.1	-
-	Analyte 637 (Hydrocarbon, C₁₀H₁₆)	8	4	1	2 ^a	4.0	-
14171-88-1	7-phenylheptan-2-one ^c	86	1 ^a	1 ^a	25	3.4	-
821-55-6	nonan-2-one ^b	2303	540	847	2187	3.3	^d-^g, ⁱ
471-12-5	4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane	38	14	2 ^a	5 ^a	3.2	^g

TIC: total ion current,

^{^a:}

Compound not significantly more abundant in cultures relative to uninoculated media,

^{^b:}

Compound part of core K. pneumoniae-associated volatile compounds,

^{^c:}

Literature retention indices for nonpolar and/or polar column sets not available,

^{^d:}

^{^e::}

^{^f:}

^{^g:}

^{^h:}

Robacker and Bartelt 1997,

^ⁱ:

Zechman et al. 1986.

Note: Table 3 excludes those compounds for which putative compound identifications or compound class and molecular formula could not be determined (see Supplementary Table S6).