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Table 3 Priors \(P_{\text{loss-comm}}(l)\) for common losses l

From: Fragmentation trees reloaded

Mol. formula Mass Loss name Known Intensity GNPS Intensity Agilent \(P_{\text{loss-comm}}\)
Total Expected Total Expected
Ha 1.0078 Hydrogen radical   110 0.00 77 0.00 a
\(\hbox {H}_{2}^{\mathrm{a}}\) 2.0157 Hydrogen A, B 1799 0.00 890 0.00 a
\(\hbox {CH}_{2}\) 14.0157 Methylene   33 17.47 71 37.35 1.92
\(\hbox {CH}_{3}\) 15.0235 Methyl A 3231 46.48 1481 21.31 69.53
\(\hbox {CH}_{4}\) 16.0313 Methane A, B, C 2011 75.23 929 34.76 26.73
\(\hbox {H}_{3}\hbox {N}\) 17.0265 Ammonia A, B, C 1409 62.73 1481 65.92 22.47
\(\hbox {H}_{2}\hbox {O}\) 18.0106 Water A, B, C 5548 85.53 4014 61.88 64.87
HF 20.0062 Hydrogen fluoride   266 13.43 365 18.36 19.88
\(\hbox {C}_{2}\hbox {H}_{2}\) 26.0157 Ethine B, C 2434 133.98 2324 127.90 18.17
CHN 27.0109 Hydrogen cyanide   1117 139.90 1078 134.94 7.99
CO 27.9949 Carbon monoxide B, C 4232 177.14 2614 109.45 23.89
\(\hbox {C}_{2}\hbox {H}_{4}\) 28.0313 Ethene A, B, C 483 87.19 1108 199.82 5.55
\(\hbox {CH}_{3}\hbox {N}\) 29.0265 Methyleneimine B 347 158.43 305 139.34 2.19
S 31.9721 Sulfur B, C 79 38.60 179 87.07 2.06
\(\hbox {CH}_{4}\hbox {O}\) 32.0262 Methyl esters   202 127.42 341 214.18 1.59
Cl 34.9689 Chlorine   296 45.18 394 60.27 6.55
HCl 35.9767 Hydrogen chloride   462 45.88 613 60.95 10.07
\(\hbox {C}_{2}\hbox {H}_{2}\hbox {O}\) 42.0106 Ketene B, C 811 246.67 584 177.75 3.29
\(\hbox {C}_{3}\hbox {H}_{6}\) 42.0470 Propene   207 101.85 656 322.40 2.03
\(\hbox {C}_{2}\hbox {H}_{5}\hbox {N}\) 43.0422 Aminoethylene   332 177.18 454 242.22 1.88
\(\hbox {CO}_{2}\) 43.9898 Carbon dioxide B, C 281 199.41 215 153.06 1.41
Br 78.9183 Bromine   20 0.91 95 4.23 22.51
HBr 79.9262 Hydrogen bromide   9 0.63 65 4.38 14.98
\(\hbox {HO}_{3}\hbox {P}\) 79.9663 Metaphosphoric acid B, C 3 0.78 25 6.55 3.93
\(\hbox {HO}_{2}\hbox {PS}\) 95.9435 Phosphenothioic acid   0 0.11 26 4.60 5.65
I 126.9045 Iodine   29 0.25 60 0.52 116.53
HI 127.9123 Hydrogen iodide   11 0.15 45 0.61 74.61
CIO 154.8994 Iodomethanone   0 0.04 3 0.32 10.28
\(\hbox {C}_{10}\hbox {H}_{9}\hbox {NO}_{3}\hbox {S}^{\mathrm{b}}\) 223.0303    20 1.12 5 0.30 18.54
\(\hbox {C}_{12}\hbox {H}_{8}\hbox {ClNS}^{\mathrm{b}}\) 233.0066 2-Chlorophenothiazine   1 0.06 25 0.83 30.72
\(\hbox {I}_{2}\) 253.8089 Iodine   0 0.00 10 0.03 357.31
\(\hbox {C}_{11}\hbox {H}_{10}\hbox {Cl}_{2}\hbox {N}_{2}\hbox {O}^{\mathrm{b}}\) 256.0170    3 0.12 9 0.40 24.93
  1. Entry “mass” is the exact theoretical mass of the loss. Entry “known” indicates whether the loss was included in the expert-curated common loss lists in A [34], B [41], or C [42]. Entry “total” indicate the (rounded) frequency of the loss in the trees computed from the dataset, weighted by the maximum peak intensity of the two peaks that are responsible for this loss. Entries “expected” is the weighted frequency we would expect from the loss mass prior, and \(P_{\text{loss-comm}}\) is the common loss prior after correcting for the loss mass prior
  2. aLosses H and \(\hbox {H}_{2}\) can be interpreted as artifacts of the loss mass prior
  3. b \(\hbox {C}_{10}\hbox {H}_{9}\hbox {NO}_{3}\hbox {S}\), \(\hbox {C}_{12}\hbox {H}_{8}\hbox {ClNS}\) and \(\hbox {C}_{11}\hbox {H}_{10}\hbox {Cl}_{2}\hbox {N}_{2}\hbox {O}\) are artifacts, stemming from either their high mass or the small number of chlorine-containing compounds in the datasets