Table 4 Priors \(P_{\text{frag-comm}}(f)\) for common fragments f
Molecular formula | Ion mass | Total intensity | Total count | \(P_{\text{frag-comm}}\) | |||
|---|---|---|---|---|---|---|---|
Protonated | Neutral | GNPS | Agilent | GNPS | Agilent | ||
C3H6N+ | C3H5N | 56.0495 | 0.00 | 93.63 | 0 | 392 | 2.40 |
C3H8N+ | C3H7N | 58.0651 | 0.67 | 100.53 | 4 | 323 | 2.59 |
\(\hbox {C}_{5}\hbox {H}_{5}^{+}\) | C5H4 | 65.0386 | 0.00 | 83.35 | 0 | 530 | 2.14 |
\(\hbox {C}_{4}\hbox {H}_{8}\hbox {N}^{+}\) | \(\hbox {C}_{4}\hbox {H}_{7}\hbox {N}\) | 70.0651 | 7.38 | 56.00 | 8 | 313 | 1.62 |
\(\hbox {C}_{4}\hbox {H}_{10}\hbox {N}^{+}\) | \(\hbox {C}_{4}\hbox {H}_{9}\hbox {N}\) | 72.0808 | 0.00 | 72.92 | 0 | 179 | 1.87 |
\(\hbox {C}_{6}\hbox {H}5^{+}\) | \(\hbox {C}_{6}\hbox {H}_4\) | 77.0386 | 1.00 | 139.35 | 3 | 720 | 3.60 |
\(\hbox {C}_{6}\hbox {H}_{7}^{+}\) | \(\hbox {C}_{6}\hbox {H}_{6}\) | 79.0542 | 0.52 | 69.85 | 3 | 514 | 1.80 |
\(\hbox {C}_{5}\hbox {H}_{12}\hbox {N}^{+}\) | \(\hbox {C}_{5}\hbox {H}_{11}\hbox {N}\) | 86.0964 | 0.92 | 71.08 | 5 | 128 | 1.85 |
\(\hbox {C}_{7}\hbox {H}_{7}^{+}\) | \(\hbox {C}_{7}\hbox {H}_{6}\) | 91.0542 | 60.61 | 252.97 | 300 | 720 | 8.04 |
\(\hbox {C}_{6}\hbox {H}_{6}\hbox {N}^{+}\) | \(\hbox {C}_{6}\hbox {H}_{5}\hbox {N}\) | 92.0495 | 3.92 | 76.12 | 31 | 185 | 2.05 |
\(\hbox {C}_{6}\hbox {H}_{9}\hbox {O}^{+}\) | \(\hbox {C}_{6}\hbox {H}_{8}\hbox {O}\) | 97.0648 | 10.95 | 58.00 | 37 | 86 | 1.77 |
\(\hbox {C}_{6}\hbox {H}_{12}\hbox {N}^{+}\) | \(\hbox {C}_{6}\hbox {H}_{11}\hbox {N}\) | 98.0964 | 8.73 | 74.93 | 66 | 139 | 2.14 |
\(\hbox {C}_{8}\hbox {H}_{7}^{+}\) | \(\hbox {C}_{8}\hbox {H}_{6}\) | 103.0542 | 64.49 | 34.61 | 562 | 241 | 2.54 |
\(\hbox {C}_{7}\hbox {H}_{5}\hbox {O}^{+}\) | \(\hbox {C}_{7}\hbox {H}_{4}\hbox {O}\) | 105.0335 | 50.43 | 47.64 | 178 | 100 | 2.51 |
\(\hbox {C}_{8}\hbox {H}_{9}^{+}\) | \(\hbox {C}_{8}\hbox {H}_{8}\) | 105.0699 | 108.25 | 104.51 | 580 | 352 | 5.45 |
\(\hbox {C}_{7}\hbox {H}_{7}\hbox {O}^{+}\) | \(\hbox {C}_{7}\hbox {H}_{6}\hbox {O}\) | 107.0491 | 62.41 | 53.68 | 320 | 187 | 2.98 |
\(\hbox {C}_{8}\hbox {H}_{11}^{+}\) | \(\hbox {C}_{8}\hbox {H}_{10}\) | 107.0855 | 35.23 | 29.89 | 171 | 120 | 1.67 |
\(\hbox {C}_{6}\hbox {H}_{6}\hbox {NO}^{+}\) | \(\hbox {C}_{6}\hbox {H}_{5}\hbox {NO}\) | 108.0444 | 23.05 | 48.66 | 64 | 76 | 1.84 |
\(\hbox {C}_{7}\hbox {H}_{9}\hbox {O}^{+}\) | \(\hbox {C}_{7}\hbox {H}_{8}\hbox {O}\) | 109.0648 | 37.15 | 53.40 | 161 | 107 | 2.32 |
\(\hbox {C}_{9}\hbox {H}_{7}^{+}\) | \(\hbox {C}_{9}\hbox {H}_{6}\) | 115.0542 | 73.68 | 43.35 | 618 | 262 | 3.00 |
\(\hbox {C}_{9}\hbox {H}_{9}^{+}\) | \(\hbox {C}_{9}\hbox {H}_{8}\) | 117.0699 | 61.67 | 46.66 | 371 | 206 | 2.78 |
\(\hbox {C}_{9}\hbox {H}_{11}^{+}\) | \(\hbox {C}_{9}\hbox {H}_{10}\) | 119.0855 | 51.94 | 40.94 | 265 | 190 | 2.38 |
\(\hbox {C}_{8}\hbox {H}_{9}\hbox {O}^{+}\) | \(\hbox {C}_{8}\hbox {H}_{8}\hbox {O}\) | 121.0648 | 125.09 | 72.05 | 394 | 201 | 5.05 |
\(\hbox {C}_{10}\hbox {H}_{8}^{+}\) | \(\hbox {C}_{10}\hbox {H}_{7}\) | 128.0621 | 51.79 | 13.98 | 305 | 98 | 1.69 |
\(\hbox {C}_{10}\hbox {H}_{9}^{+}\) | \(\hbox {C}_{10}\hbox {H}_{8}\) | 129.0699 | 60.60 | 24.99 | 425 | 163 | 2.19 |
\(\hbox {C}_{9}\hbox {H}_{8}\hbox {N}^{+}\) | \(\hbox {C}_{9}\hbox {H}_{7}\hbox {N}\) | 130.0651 | 75.54 | 31.39 | 343 | 159 | 2.74 |
\(\hbox {C}_{10}\hbox {H}_{11}^{+}\) | \(\hbox {C}_{10}\hbox {H}_{10}\) | 131.0855 | 61.12 | 34.37 | 277 | 144 | 2.45 |
\(\hbox {C}_{9}\hbox {H}_{10}\hbox {N}^{+}\) | \(\hbox {C}_{9}\hbox {H}_{9}\hbox {N}\) | 132.0808 | 58.68 | 21.70 | 216 | 99 | 2.06 |
\(\hbox {C}_{8}\hbox {H}_{7}\hbox {O}_{2}^{+}\) | \(\hbox {C}_{8}\hbox {H}_{6}\hbox {O}_2\) | 135.0441 | 40.37 | 22.03 | 176 | 53 | 1.60 |
\(\hbox {C}_{9}\hbox {H}_{11}\hbox {O}^{+}\) | \(\hbox {C}_{9}\hbox {H}_{10}\hbox {O}\) | 135.0804 | 42.95 | 32.87 | 221 | 121 | 1.94 |
\(\hbox {C}_{11}\hbox {H}_{11}^{+}\) | \(\hbox {C}_{11}\hbox {H}_{10}\) | 143.0855 | 54.61 | 23.88 | 288 | 118 | 2.01 |
\(\hbox {C}_{10}\hbox {H}_{10}\hbox {N}^{+}\) | \(\hbox {C}_{10}\hbox {H}_{9}\hbox {N}\) | 144.0808 | 61.59 | 20.67 | 220 | 99 | 2.11 |
\(\hbox {C}_{11}\hbox {H}_{13}^{+}\) | \(\hbox {C}_{11}\hbox {H}_{12}\) | 145.1012 | 57.60 | 28.15 | 219 | 110 | 2.20 |
\(\hbox {C}_{9}\hbox {H}_{8}\hbox {NO}^{+}\) | \(\hbox {C}_{9}\hbox {H}_{7}\hbox {NO}\) | 146.0600 | 62.09 | 7.40 | 242 | 52 | 1.78 |
\(\hbox {C}_{10}\hbox {H}_{11}\hbox {O}^{+}\) | \(\hbox {C}_{10}\hbox {H}_{10}\hbox {O}\) | 147.0804 | 67.16 | 33.97 | 247 | 107 | 2.59 |
\(\hbox {C}_{11}\hbox {H}_{11}\hbox {O}^{+}\) | \(\hbox {C}_{11}\hbox {H}_{10}\hbox {O}\) | 159.0804 | 47.36 | 17.07 | 230 | 84 | 1.65 |
\(\hbox {C}_{10}\hbox {H}_{10}\hbox {NO}^{+}\) | \(\hbox {C}_{10}\hbox {H}_{9}\hbox {NO}\) | 160.0757 | 58.53 | 18.10 | 221 | 40 | 1.96 |
\(\hbox {C}_{13}\hbox {H}_{9}^{+}\) | \(\hbox {C}_{13}\hbox {H}_{8}\) | 165.0699 | 54.17 | 36.32 | 255 | 163 | 2.32 |
\(\hbox {C}_{13}\hbox {H}_{11}^{+}\) | \(\hbox {C}_{13}\hbox {H}_{10}\) | 167.0855 | 28.57 | 36.85 | 123 | 65 | 1.68 |
\(\hbox {C}_{12}\hbox {H}_{11}\hbox {O}^{+}\) | \(\hbox {C}_{12}\hbox {H}_{10}\hbox {O}\) | 171.0804 | 44.97 | 28.37 | 164 | 62 | 1.88 |