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Table 4 Priors \(P_{\text{frag-comm}}(f)\) for common fragments f

From: Fragmentation trees reloaded

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
  1. Entry “ion mass” is the exact theoretical mass of the protonated fragment. Entries “GNPS/Agilent” indicate total sum of the peak intensities and total peak count of the fragment in the two datasets. Note that a particular fragment can be very common, yet have relatively small sum of peak intensities, because fragments peaks are consistently of small intensity