2018 1352 Moesm1 Esm

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Additional file 1: Table showing list of compounds identified by NIST library search of

PSA metabolome cultured in M9 glucose medium

S.no R.T Area% Compound Name


1 7.33 0.14 Cyclohexane, 1,1-dimethyl-2-propyl
2 8.363 0.04 Octanoic acid, methyl ester
2-(3',3'-Dimethyl-1'-butyn-1'-yl)- 1-
3 9.11 0.24 cyclohexenecarbaldehyde
4 10.723 0.07 1-Octanol, 2-butyl
5 11.03 0.14 2-Propanol, 1-[1-methyl-2-(2-prope nyloxy)ethoxy]-
6 11.162 0.13 Benzaldehyde
7 11.357 0.1 6-Tridecene, 7-methyl-
8 11.961 0.07 methyl 3-acetylpropanoate
9 12.371 0.04 Butanedioic acid, dimethyl ester
10 13.211 0.19 Benzoic acid, methyl ester
11 13.857 0.1 1-phenyl-ethanone
12 14.335 0.1 Docosane
13 14.506 0.05 Benzene, (1,2,2-trimethoxy-1-methy lethyl)
14 15.744 0.11 Cyclohexane, 1,2,4-trimethyl-
15 15.884 0.19 Benzoic acid, 3-methyl-, methyl ester
16 16.041 0.17 Benzeneacetic acid, methyl ester
17 16.904 0.12 Dodecanoic acid, methyl ester
18 17.214 0.11 Hexanedioic acid, dimethyl ester
19 18.087 0.22 Methyl ester of 2-hydroxyoctanoic acid
20 20.232 0.14 Cyclodecane
21 20.688 0.05 Methyl 8-methyl-decanoate
Phosphonofluoridic acid, (1-methyl ethyl)-, 2-
22 20.747 0.06 methylpropyl ester
23 20.901 0.46 3,5-Dioctoxyphenol
24 21.147 0.4 Methyl tetradecanoate
25 21.536 0.08 Octanedioic acid, dimethyl ester
26 22.022 0.14 Benzene, (3,3,3-trichloro-1-methylenepropyl)
27 22.184 0.23 Pentacosane
28 22.368 0.5 Methyl ester of 3-hydroxydecanoic acid
29 22.555 0.15 Phenol, 3-methyl-
Cyclopentane, 1,2,3-trimethyl-,
30 23.211 0.58 (1 .alpha.,2.alpha.,3.beta.)-
31 23.588 0.26 Azelaic acid, dimethyl ester
1-Dichloromethyl(dimethyl)silyloxy methyl-4-
32 23.703 0.05 methoxybenzene
33 24.2 0.15 Acetic acid, trifluoro-, dodecyl ester
34 24.676 0.34 1-Propene-1,2,3-tricarboxylic acid, trimethyl ester, €
35 24.828 0.08 Decane, 2-methyl- $$ 2-methyl-decane
36 25.215 16.31 Hexadecanoic acid, methyl ester
37 25.692 12.67 9-Hexadecenoic acid, methyl ester
Benzene, 1,1'-(1,3-propanediyl)bis- $$ (3-
38 25.885 0.24 PHENYLPROPYL)BENZENE
Benzenepropanoic acid, .alpha.-hydroxy-, methyl
39 26.049 1.08 ester
Butyl 2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-
40 26.321 0.19 28-oate
41 26.504 0.53 Phenol, 2,4-bis(1,1-dimethylethyl)
1,2-benzene-dicarboxylic acid, dim ethyl
42 26.609 0.25 ester
43 26.762 0.21 1-Pentadecanol acetate
44 26.934 0.34 Benzene, 1,1'-(1,2-cyclobutanediyl)bis-, trans-
45 27.045 0.13 21-KRONE-7
46 27.404 0.35 Valeraldehyde, (o-nitrophenyl)hydrazone
47 27.559 0.12 1,4,7,10,13,16-Hexaoxacyclooctadecane
2,4-Diphenyl-1-butene $$ (1-methylene-3-phenyl-
48 27.856 0.52 propyl)benzene
49 28.122 0.17 1,4,7,10,13,16-Hexaoxacyclooctadecane
21-KRONE-7 $$ 1,4,7,10,13,16,19-
50 28.245 0.21 heptaoxacycloheneicosane
[18O]-TRIMETHYL 2-HYDROXY-1,2,3-PR
51 28.407 2.55 OPANETRICARBOXYLATE
52 28.522 0.69 Benzene, 1,1'-(1,2-cyclobutanediyl )bis-, trans-
53 28.775 6.33 Octadecanoic acid, methyl ester
54 28.972 0.35 Naphthalene, 1,2,3,4-tetrahydro-1-phenyl-
55 29.276 11.07 9-Octadecenoic acid (Z)-, methylester
56 29.605 0.5 1,2-Diphenylcyclopropane
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Hy
droxyethoxy)ethoxy]ethoxy]ethoxy]e
thoxy]ethoxy]ethoxy]ethoxy]ethoxy]
57 29.75 0.33 ethoxy]ethanol
2,5-Cyclohexadien-1-one, 2,6-di-tert-butyl-4-
58 29.965 0.72 (hydroxymethylene)-
59 30.099 1.25 Benzene, 1,1'-(3-methyl-1-propene- 1,3-diyl)bis-
60 30.228 0.34 1,2-Benzenedicarboxylic acid, butyl methyl ester
61 30.701 0.48 1,2-Benzenedicarboxylic acid, dihester
62 30.828 0.37 Heptacosane
63 31.053 1.47 Naphthalene, 1,2-dihydro-1-phenyl-
METHYL-3-(3,5-DITERTBUTYL-4-HYDROX
64 31.306 1.68 YPHENYL) PROPIONATE
65 31.5 0.46 Nonadecane
66 31.63 0.46 2-Hexadecanol
67 31.721 0.36 Docosane
68 31.908 0.7 2-Hexadecanol
69 32.271 0.82 21-KRONE-7
70 32.752 0.77 Heptacosane
71 32.998 2.46 Octadecanoic acid, 11-methoxy-, methyl ester
72 33.381 1.96 Glutaric acid, 2-hexyl octyl ester
73 33.656 0.59 Dibutyl phthalate
74 34.06 1.54 21-KRONE-7
75 34.659 1.25 2,5-dimethoxybenzene-1,4-diol
76 35.473 0.47 1H-Pyrrolo[2,3-d]pyrimidin-4-amine
77 35.575 0.31 21-KRONE-7
78 35.914 0.27 .beta.-Phenylpropiophenone
79 38.231 2.68 Methyl 2-(2-oxo-4-quinolyl)formate
80 38.556 1.82 Hexadecanoic acid
81 39.97 1.78 Benzoic acid, 4-hydroxy-, methyl ester
82 41.6 0.6 1H-Pyrazole-4-carbonitrile, 1-phenyl-5-
83 50.104 1.51 Anisole, p-(phenylethynyl)-

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