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. 2024 Jul 22;22(7):328. doi: 10.3390/md22070328

Table 3.

Metabolites characterized in Spirulina.

# RT (min) Experimental m/z a [M-H]− Experimental m/z a [M+H]+ Ionization Mode Molecular Formula Score Error (mDa) Main Fragments DBE Proposed Compound Peak Area %
1 2.17 116.0725 118.0874 N/P C5H11NO2 95.75 −0.76 99.0115, 87.0750, 73.0812, 59.0152, 55.0185 1 Valine 1.07 × 106 1.59
2 2.41 130.0875 132.1031 N/P C6H13NO2 87.52 −0.09 112.9869 1 Leucine/Isoleucine I 1.70 × 105 0.25
3 2.64 103.0410 N C4H8O3 81.38 −0.97 59.0146 1 Hydroxybutanoic acid I 2.36 × 105 0.35
4 2.87 130.0882 132.1030 N/P C6H13NO2 94.91 −0.91 112.9870 1 Leucine/Isoleucine II 5.86 × 105 0.88
5 2.99 103.0412 N C4H8O3 79.77 −1.10 59.0146 1 Hydroxybutanoic acid II 1.53 × 105 0.23
6 3.23 103.0412 N C4H8O3 81.48 −0.93 59.0154 1 Hydroxybutanoic acid III 8.83 × 104 0.13
7 3.46 164.0725 166.0873 N/P C9H11NO2 79.58 −0.57 147.0459, 103.0565 5 Phenylalanine 6.59 × 105 0.99
8 4.87 203.0840 205.0980 N/P C11H12N2O2 75.57 −1.13 159.0920, 142.0648, 116.0511 7 Tryptophan 4.79 × 104 0.07
9 5.34 117.0563 N C5H10O3 75.68 0.06 59.0121 1 Hydroxyvaleric acid 3.35 × 105 0.50
10 7.26 219.0535 N C9H8N4O3 79.04 −1.22 176.0481, 163.0311, 148.0512, 8 6-Propionyllumazine 1.87 × 105 0.28
11 7.46 172.0990 174.1121 N/P C8H15NO3 81.90 −0.06 130.0864, 128.1065, 102.0569 2 Swainsonine 2.48 × 105 0.37
12 8.17 172.0983 174.1118 N/P C8H15NO3 86.61 −0.43 130.0876 2 Acetyl leucine/Isoleucine I 1.33 × 105 0.20
13 8.52 172.0992 174.1125 N/P C8H15NO3 90.64 −1.24 130.0879 2 Acetyl leucine/Isoleucine II 1.55 × 105 0.23
14 8.99 353.1032 355.1114 N/P C20H18O6 99.13 −0.08 334.6895, 187.0386, 165.0562 12 Hinokinin 4.33 × 105 0.65
15 9.11 165.0579 167.0710 N/P C9H10O3 93.32 −1.14 121.0661, 93.0351 5 p-Dihydrocoumaric acid 8.67 × 106 12.96
16 10.5 101.0616 103.0762 N/P C5H10O2 94.98 −0.81 59.0121 1 Valeric/Isovaleric acid I 2.84 × 106 4.25
17 11 101.0616 N C5H10O2 81.92 −0.81 59.0121 1 Valeric/Isovaleric acid II 6.11 × 105 0.91
18 11.69 200.1305 N C10H19NO3 79.00 −1.29 130.09 2 N-butyryl-Leucine/Isoleiucine I 1.76 × 105 0.26
19 12.04 200.1301 N C10H19NO3 95.68 −0.93 130.09 2 N-butyryl-Leucine/Isoleiucine II 2.07 × 105 0.31
20 12.28 200.1301 N C10H19NO3 82.58 −0.98 116.0724, 102.0569 2 N-valeryl-valine 1.01 × 105 0.15
21 13.6 115.0773 117.0919 N/P C6H12O2 94.85 −0.88 59.02 1 Butyl acetate 3.34 × 106 5.00
22 13.7 197.0805 N C10H14O4 81.43 1.47 135.0103, 115.0770, 97.0737 4 Germicidin M 7.39 × 105 1.10
23 14.3 149.0618 151.0762 N/P C9H10O2 94.48 −0.96 105.0711, 77.0012 5 Dihydrocinammic acid 1.30 × 107 19.40
24 16.51 262.1456 N C15H21NO3 97.38 −0.74 164.00 6 N-caproylphenylalanine 3.44 × 105 0.51
25 22.39 366.2657 N C21H37NO4 86.55 −1.13 88.0416 4 N-Linoleoyl serine I 1.50 × 105 0.22
26 22.62 366.2663 N C21H37NO4 76.36 −1.02 88.0415 4 N-Linoleoyl serine II 4.45 × 104 0.07
27 22.86 293.2139 N C18H30O3 89.8 −1.73 275.2024, 231.2131 4 Hydroxylinolenic acid I 2.24 × 105 0.33
28 22.97 369.2087 N C23H30O4 92.42 −1.53 352.8626, 227.0032, 198.7446 9 Peyssonoic acid B 1.19 × 105 0.18
29 23.09 366.2663 N C21H37NO4 85.53 −1.49 88.0416 4 N-Linoleoyl serine III 7.66 × 104 0.11
30 23.33 269.2139 N C16H30O3 85.75 −1.73 251.2019, 209.0007 2 Oxopalmitic acid 1.70 × 105 0.25
31 23.45 293.2137 N C18H30O3 89.88 −1.57 275.2046, 4 Hydroxylinolenic acid II 1.91 × 105 0.28
32 23.78 295.2291 N C18H32O3 93.98 −1.3 277.2177, 217.0039 3 Hydroxylinoleic acid I 2.11 × 105 0.32
33 23.92 293.2134 295.2259 N/P C18H30O3 87.97 −1.47 275.2030, 231.2128 4 Hydroxylinolenic acid III 3.12 × 105 0.47
34 24.15 293.2137 295.2262 N/P C18H30O3 77.56 −1.56 275.2027, 231.2066 4 Hydroxylinolenic acid IV 4.08 × 105 0.61
35 24.62 293.2134 N C18H30O3 80.96 −1.21 275.2018, 231.2120 4 Hydroxylinolenic acid V 5.76 × 105 0.86
36 24.62 295.2279 N C18H32O3 92.6 −0.21 277.2214, 217.0071 3 Hydroxylinoleic acid II 6.76 × 104 0.10
37 24.98 295.2291 297.2435 N/P C18H32O3 93.52 −1.15 277.2170, 217.0068 3 Hydroxylinoleic acid III 5.24 × 105 0.78
38 25.09 293.2136 295.2255 N/P C18H30O3 79.27 −1.42 275.2027, 231.2120 4 Hydroxylinolenic acid VI 2.13 × 105 0.32
39 25.33 295.2289 N C18H32O3 94.84 −1.15 277.2169, 217.0011 3 Hydroxylinoleic acid IV 8.34 × 105 1.25
40 25.80 295.2291 297.2435 N/P C18H32O3 80.66 −1.24 277.2182, 217.0044 3 Hydroxylinoleic acid V 6.18 × 105 0.92
41 25.92 355.2295 N C23H32O3 90.61 −1.79 193.2759, 179.1080, 163.1136 8 Dihyroetretinate I 5.03 × 105 0.75
42 26.15 293.2137 295.2282 N/P C18H30O3 78.75 −1.36 275.1995, 231.2088 4 Hydroxylinolenic acid VII 4.45 × 106 6.66
43 26.15 555.2865 N C25H48O11S 90.82 −1.88 499.0104, 436.8754, 418.8524, 401.0186, 225.0091 2 1-O-Palmitoyl−3-O-(6-sulfo−6-deoxy-alpha-D-glucopyranosyl)-L-glycerol 1.05 × 106 1.58
44 26.27 297.2448 299.2594 N/P C18H34O3 93.4 −1.23 279.2339, 217.0036 2 Hydroxyoleic acid I 1.46 × 105 0.22
45 26.62 297.2448 299.2583 N/P C18H34O3 93.95 −1.3 279.2358, 217.0038 2 Hydroxyoleic acid II 3.44 × 105 0.51
46 26.97 293.2130 295.2279 N/P C18H30O3 83.16 −0.84 275.1982, 230.9760 4 Hydroxylinolenic acid VIII 3.11 × 105 0.47
47 27.09 297.2450 299.2594 N/P C18H34O3 93.38 −1.31 279.2355, 217.0031 2 Hydroxyoleic acid III 5.23 × 105 0.78
48 28.03 295.2291 297.2442 N/P C18H32O3 79.69 −1.3 277.2203, 217.0050 3 Hydroxylinoleic acid VI 1.52 × 105 0.23
49 28.38 353.2138 N C23H30O3 91.38 −1.6 177.0907, 163.1124 9 Etretinate 7.47 × 105 1.12
50 28.85 297.2444 299.2590 N/P C18H34O3 82.02 −0.82 217.0027 2 Hydroxyoleic acid IV 1.29 × 105 0.19
51 28.97 397.2401 399.2443 N/P C25H34O4 95.02 0.43 337.2188 9 (7E,12E/Z,20Z,18S)-Variabilin 2.04 × 105 0.30
52 30.50 355.2292 357.2442 N/P C23H32O3 84.92 −1.87 179.1108 8 Dihyroetretinate II 1.26 × 105 0.19
53 30.74 277.2186 N C18H30O2 79.66 −1.22 N.D. 4 Linolenic acid I 4.39 × 104 0.07
54 30.97 277.2192 279.2332 N/P C18H30O2 88.5 −1.79 259.2083, 233.2274 4 Linolenic acid II 3.63 × 106 5.43
55 31.32 277.2188 279.2328 N/P C18H30O2 92.13 −1.44 259.2055, 233.2272 4 Linolenic acid III 1.26 × 106 1.89
56 31.44 339.2352 N C23H32O2 86.38 −2.18 163.1135 8 2,2′-Bis(4-methyl6-tert-butylphenol)
methane		 6.17 × 106 9.23
57 31.68 453.2282 N C27H34O6 95.02 0.43 N.D. 11 Chromequinolide 3.29 × 105 0.49
58 31.79 277.2186 N C18H30O2 93.55 −1.99 N.D. 4 Linolenic acid IV 9.82 × 105 1.47
59 31.9 253.2186 N C16H30O2 93.88 −1.26 209.1569 2 Palmitoleic acid I 1.38 × 106 2.06
60 32.3 253.2185 N C16H30O2 81.08 1.22 190.167 2 Palmitoleic acid II 9.43 × 105 1.41
61 32.62 279.2344 N C18H32O2 92.07 −1.42 261.2208, 200.8727 3 Linoleic acid I 1.49 × 106 2.23
62 33.20 279.2343 N C18H32O2 93.63 −1.32 261.2161 3 Linoleic acid II 1.62 × 106 2.41
63 34.03 255.2336 N C16H32O2 85.46 −0.58 236.9892 1 Palmitic acid I 6.40 × 104 0.10
64 34.50 255.2336 N C16H32O2 97.14 −0.43 226.9553 1 Palmitic acid II 2.58 × 105 0.39
65 34.61 281.2495 N C18H34O2 94.8 −0.99 262.3939 2 Oleic acid I 2.84 × 105 0.42
66 34.97 281.2490 N C18H34O2 98.15 −0.43 262.6257 2 Oleic acid II 3.23 × 105 0.48
67 37.44 283.2652 N C18H36O2 83 −0.91 262.6257 1 Stearic acid 1.70 × 105 0.25

N.D., undetected. The letter codes I, II, etc., indicate different isomers. DBE: double-bond equivalence, N: negative ionization mode, P: positive ionization mode. Peak area: lowest value; Inline graphic Highest value.