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. 2016 Aug 15;562:777–788. doi: 10.1016/j.scitotenv.2016.03.181

Table 1.

Target analytes for metabolic profiling. Kegg number, molecular formula, molecular weight (Mw) and mass spectral characterization (ordered by metabolic group) by LC-HRMS. Instrumental method performance. F: slope; R2: regression coefficient; IDL: instrumental detection limit; RSD: relative standard deviation; MDL: method detection limit.

Target compounds KEGG number Formula Mw Exact mass [M-H]− Linearity (ng μL− 1) Calibration type F R2 IDL (ng) Intra-day precision (5 ng μL− 1) Inter-day precision (5 ng μL− 1) % Recovery ± RSD, n = 3 MDL (ng g− 1)
l-2-Amino-n-butyric acid (AABA) C00334 C4H9NO2 103.06 103.0633 102.0560 0.05–15 External 1e6 0.993 0.06 9 2 107 ± 14 13.9
l-Alanine C00041 C3H7NO2 89.05 89.0477 88.0404 0.05–15 External 1e6 0.998 0.03 8 8 92 ± 9 0.99
l-Aspartic acid C00049 C4H7NO4 133.04 133.0375 132.0302 0.05–15 External 4e5 0.995 0.20 4 14 87 ± 11 22.7
l-Citrulline C00327 C6H13N3O3 175.09 175.0957 174.0884 0.1–15 External 1e6 0.999 0.15 2 6 87 ± 1 23.9
L-Isoleucine C00407 C6H13NO2 131.09 131.0946 130.0873 0.1–15 Internal 4.5 0.998 0.03 12 6 42 ± 8 0.28
l-Leucine C00123 C6H13NO2 131.09 131.0946 130.0873 0.1–15 Internal 1.6 0.994 0.02 13 9 99 ± 1 0.47
l-Methionine C00073 C5H11NO2S 149.05 149.0510 148.0437 0.05–15 Internal 21 0.997 0.02 5 6 67 ± 14 2.66
L-Ornithine hydrochloride C00077 C5H12N2O2 132.10 132.0899 131.0826 0.05–15 Internal 0.83 0.994 0.01 4 8 109 ± 6 3.51
l-Phenylalanine C00079 C9H11NO2 165.08 165.0790 164.0717 0.1–15 Internal 1.6 0.996 0.02 14 14 97 ± 4 0.42
l-(−)-Proline C00148 C5H9NO2 115.06 115.0633 114.0560 0.05–15 Internal 1.2 0.997 0.01 5 11 87 ± 8 1.13
l-Serine C00065 C3H7NO3 105.04 105.0426 104.0353 0.05–15 Internal 1.1 0.996 0.01 13 13 88 ± 14 9.50
l-Threonine C00188 C4H9NO3 119.05 119.0582 118.0509 0.1–15 Internal 2.0 0.999 0.2 13 7 103 ± 11 3.59
l-Tryptophan C00078 C11H12N2O2 204.09 204.0899 203.0826 0.1–15 External 7e6 0.998 0.02 8 6 102 ± 5 1.35
l-Tyrosine C00082 C9H11NO3 181.07 181.0739 180.0666 0.1–15 External 2.1 0.996 0.03 7 12 80 ± 8 0.35
l-Valine C00183 C5H11NO2 117.08 117.0790 116.0717 0.05–15 Internal 1.3 0.991 0.05 12 13 91 ± 6 0.80
Cytidine C00475 C9H13N3O5 243.08 243.0855 242.0777 0.05–15 External 3e6 0.999 0.01 8 1 110 ± 9 1.94
Inosine C00294 C10H12N4O5 268.09 268.0808 267.0734 0.01–15 Internal 1.01 0.995 0.002 1 14 108 ± 8 0.04
Thymidine C00214 C10H14N2O5 242.20 242.0903 241.0829 0.05–15 Internal 0.7 0.991 0.01 7 5 99 ± 7 0.50
Uridine C00299 C9H12N2O6 244.07 244.0695 243.0622 0.05–15 External 2e6 0.997 0.03 7 5 138 ± 2 0.33
ADP C00008 C10H15N5O10P2 427.03 427.0294 426.0221 3–15 External 7e5 0.993 0.15 9 11 25 ± 11 162
NADH C00004 C21H27N7O14P2 663.07 663.1091 662.1018 0.1–15 External 1e6 0.990 0.06 2 19 162 ± 10 7.80
Trehalose C01083 C12H22O11 342.12 342.1162 341.1089 0.05–15 External 2e6 0.996 0.01 10 0.2 81 ± 7 1.03
Creatine C00300 C4H9N3O2 131.07 131.0695 130.0622 0.1–15 External 3e5 0.991 0.11 3 0.5 107 ± 2 37.3
Phthalic acid C01606 C8H6O4 166.14 166.0266 165.0193 0.1–15 External 1e6 0.997 0.01 6 7 102 ± 2 13.6
Taurine C00245 C2H7NO3S 125.01 125.0147 124.0073 0.05–15 Internal 2.03 0.992 0.03 8 14 92 ± 20 0.23
1,7-Dimethylxanthine C13747 C7H8N4O2 180.20 180.0647 179.0574 0.05–15 Internal 1.19 0.997 0.01 10 13 72 ± 4 2.33
Hypoxanthine C00262 C5H4N4O 136.04 136.0385 135.0312 0.01–15 External 8e6 0.991 0.004 4 9 102 ± 7 0.47
Pyridoxine C00314 C8H11NO3 169.20 169.0739 168.0666 0.05–15 External 3e6 0.94 0.07 6 0.1 105 ± 10 21.6
(−)-Riboflavin C00255 C17H20N4O6 376.37 376.1383 375.1310 0.1–15 Internal 0.9 0.996 0.04 12 9 89 ± 7 6.50
13C,15N-Isoleucinea – C6H13NO2 138.12 138.1115 137.1041 – – – – – – – – –
13C,15N-Leucinea – C6H13NO2 138.12 138.1115 137.1041 – – – – – – – – –
13C,15N-Methioninea – C5H11NO2S 155.17 155.0646 154.0573 – – – – – – – – –
13C,15N-Phenylalaninea – C9H11NO2 175.12 175.1057 174.0984 – – – – – – – – –
13C,15N-Prolinea – C5H9NO2 121.09 121.0769 120.0695 – – – – – – – – –
13C,15N-Serinea – C3H7NO3 109.08 109.0495 108.0422 – – – – – – – – –
13C,15N-Threoninea – C4H9NO3 124.08 124.0685 123.0611 – – – – – – – – –
13C,15N-Valinea – C5H11NO2 123.10 123.0925 122.0852 – – – – – – – – –
a

Internal standards used to quantify (Algal AA mixture).