. 2018 Sep 4;8:13178. doi: 10.1038/s41598-018-31593-1

Table 1.

Differential metabolites found in Bowman and BW312.

Retention time (min)	Measured m/z	mSigma	Molecular formula	Metfrag IntCov (%)	Name	Mode	Fold change BW312/Bowman	p-value
Putatively identified
11.4	559.5199	2.64	C₃₆H₆₆N₂O₂	−	2,5-Dimethyl-3,6-bis(tetradecylamino)-1,4-benzoquinone	+	−3.620	0.004041
10.6	200.20149	6.96	C₁₂H₂₅NO	5.94	Dodecanamide	+	−2.856	0.006011
9.45	115.11185	2.71	C₇H₁₄O	25.053	2-Heptanone or 4-heptanone	+	−2.847	0.003034
10.17	221.11739	10.75	C₁₃H₁₆O₃	55.226	(+)-(8R,8′R)-4-hydroxy-5-methoxy-1′,2′,3′,4′,5′,6′-hexanor-2,7′-cyclolignan-7′-one	+	−2.286	0.002676
10.18	203.10677	7.85	C₁₃H₁₄O₂	68.564	Tremetone	+	−2.207	0.003948
8.65	421.2071	12.87	C₂₁H₄OS₄	−	1-[(2-Methyl-2-propanyl)sulfanyl]-1-{tris[(2-methyl-2-propanyl)sulfanyl]vinyl}cyclopropane	+	−2.186	0.003948
6.12	102.09145	2.99	C₅H₁₁NO	−	Pentanamide	+	2.094	0.010128
1.59	97.02845	3.30	C₅H₄O₂	−	Furfural	+	2.139	0.006011
9.13	244.19131	0.46	C₁₃H₂₅NO₃	−	N-undecanoylglycine	+	2.391	0.006011
11.95	532.21237	12.59	C₃₂H₂₉N₅OS	−	2-{4-[(4-Methyl-1-piperazinyl)methyl]phenyl}-7-[(4-phenoxyphenyl)amino]thieno[3,2-b]pyridine-6-carbonitrile	+	2.963	0.002700
0.92	171.01681	12.2	C₄H₁₀O₃S₂	−	7H-adenine;2-amino-3,7-dihydropurin-6-one	+	3.861	0.001745
Identified
7.80	189.11259	7.80	C₉H₁₆O₄	−	Azelaic acid	+	2.471	0.002676

Differential metabolites were determined using a Wilcoxon rank sum test with a p-value maximum set at 0.05. A molecular formula was generated for each metabolite of interest, with a maximum mSigma value of 20. When MS/MS was available, the putative identification was chosen using Metfrag in silico fragmentation. When MS/MS was not available, the putative identification was obtained by interrogation of libraries via Compound Crawler.