194
Table 9.1 Metabolites annotated from LC-QTOF analysis. Molecular feature identification was done by accurate mass (<10 ppm) and retention time
(<0.3 min) matching using (a) an in-house library maintained at Metabolomics Australia (MA) and (b) using METLIN database and mass spectral characteristics
Retention time
Putative metabolite name
Molecular mass
Formula
Mass Diff (ppm)
Metabolite class
Rt Match
9.08
Lauroyl carnitine
343.2717
C
19 H
37 NO
4
1.53
Acyl carnitine
y
0.86
Adenine
135.0549
C
5 H
5 N
5
−2.85
Amino acid
y
0.88
l-Proline
115.064
C
5 H
9 NO
2
−2.53
Amino acid
y
0.89
Urocanate
138.0434
C
6 H
6 N
2 O
2
−3.31
Amino acid
y
0.89
3,4-Dihydroxy-L-phenylalanine
197.0684
C
9 H
11 NO
4
2.22
Amino acid
y
0.93
L-Tyrosine
181.0741
C
9 H
11 NO
3
−0.99
Amino acid
y
0.66
L-Carnitine
161.105
C
7 H
15 NO
3
1.29
Amino acid derivative y
0.68
L-Glutamic acid
147.0535
C
5 H
9 NO
4
−2
Aminoacid
y
1.05
L-Isoleucine
131.0945
C
6 H
13 NO
2
0.92
Aminoacid
y
6.27
Benzaldehyde
106.0424
C
7 H
6 O
−4.76
Aromatic aldehyde
y
6.28
3-Hydroxycoumarin
162.0314
C
9 H
6 O
3
1.69
Benzopyrone
0.93
Deoxycarnitine
145.1105
C
7 H
15 NO
2
−1.77
Deoxycarnitine
y
11.40
γ-Linolenic acid
278.2248
C
18 H
30 O
2
−0.73
Fatty acid
y
11.42
10,12,14-Octadecatrienoic acid
278.2255
C
18 H
30 O
2
−3.38
Fatty acid
11.56
Myristic acid
228.2085
C
14 H
28 O
2
1.78
Fatty acid
y
11.59
Docosahexaenoic acid
328.2411
C
22 H
32 O
2
−2.73
Fatty acid
11.71
Palmitoleic acid
254.227
C
16 H
30 O
2
−9.37
Fatty acid
11.75
Palmitic amide
255.2558
C
16 H
33 NO
1.56
Fatty acid amide
11.92
Oleamide
281.2717
C
18 H
35 NO
0.56
Fatty acid amide
12.83
Stearamide
283.2874
C
18 H
37 NO
0.28
Fatty acid amide
9.03
2E,4E,8E,10E-Dodecatetraenedioic acid 222.0896
C
12 H
14 O
4
−1.87
Fatty acyl
11.29
9Z,12Z,15Z-Octadecatrienal
262.2298
C
18 H
30 O
−0.46
Fatty acyls
7.16
Kaempferide
300.0638
C
16 H
12 O
6
−1.45
Flavanol
6.29
Luteolin
286.048
C
15 H
10 O
6
−1.1
Flavone
6.88
5,2′,5′-Trihydroxyflavone
270.0529
C
15 H
10 O
5
−0.36
Flavone
U. Kuzhiumparambil et al.
Table 9.1 Metabolites annotated from LC-QTOF analysis. Molecular feature identification was done by accurate mass (<10 ppm) and retention time
(<0.3 min) matching using (a) an in-house library maintained at Metabolomics Australia (MA) and (b) using METLIN database and mass spectral characteristics
Retention time
Putative metabolite name
Molecular mass
Formula
Mass Diff (ppm)
Metabolite class
Rt Match
9.08
Lauroyl carnitine
343.2717
C
19 H
37 NO
4
1.53
Acyl carnitine
y
0.86
Adenine
135.0549
C
5 H
5 N
5
−2.85
Amino acid
y
0.88
l-Proline
115.064
C
5 H
9 NO
2
−2.53
Amino acid
y
0.89
Urocanate
138.0434
C
6 H
6 N
2 O
2
−3.31
Amino acid
y
0.89
3,4-Dihydroxy-L-phenylalanine
197.0684
C
9 H
11 NO
4
2.22
Amino acid
y
0.93
L-Tyrosine
181.0741
C
9 H
11 NO
3
−0.99
Amino acid
y
0.66
L-Carnitine
161.105
C
7 H
15 NO
3
1.29
Amino acid derivative y
0.68
L-Glutamic acid
147.0535
C
5 H
9 NO
4
−2
Aminoacid
y
1.05
L-Isoleucine
131.0945
C
6 H
13 NO
2
0.92
Aminoacid
y
6.27
Benzaldehyde
106.0424
C
7 H
6 O
−4.76
Aromatic aldehyde
y
6.28
3-Hydroxycoumarin
162.0314
C
9 H
6 O
3
1.69
Benzopyrone
0.93
Deoxycarnitine
145.1105
C
7 H
15 NO
2
−1.77
Deoxycarnitine
y
11.40
γ-Linolenic acid
278.2248
C
18 H
30 O
2
−0.73
Fatty acid
y
11.42
10,12,14-Octadecatrienoic acid
278.2255
C
18 H
30 O
2
−3.38
Fatty acid
11.56
Myristic acid
228.2085
C
14 H
28 O
2
1.78
Fatty acid
y
11.59
Docosahexaenoic acid
328.2411
C
22 H
32 O
2
−2.73
Fatty acid
11.71
Palmitoleic acid
254.227
C
16 H
30 O
2
−9.37
Fatty acid
11.75
Palmitic amide
255.2558
C
16 H
33 NO
1.56
Fatty acid amide
11.92
Oleamide
281.2717
C
18 H
35 NO
0.56
Fatty acid amide
12.83
Stearamide
283.2874
C
18 H
37 NO
0.28
Fatty acid amide
9.03
2E,4E,8E,10E-Dodecatetraenedioic acid 222.0896
C
12 H
14 O
4
−1.87
Fatty acyl
11.29
9Z,12Z,15Z-Octadecatrienal
262.2298
C
18 H
30 O
−0.46
Fatty acyls
7.16
Kaempferide
300.0638
C
16 H
12 O
6
−1.45
Flavanol
6.29
Luteolin
286.048
C
15 H
10 O
6
−1.1
Flavone
6.88
5,2′,5′-Trihydroxyflavone
270.0529
C
15 H
10 O
5
−0.36
Flavone
U. Kuzhiumparambil et al.