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. 2016 Feb 1;8:5. doi: 10.1186/s13321-016-0116-8

Table 3.

Priors Ploss-comm(l) for common losses l

Mol. formula Mass Loss name Known Intensity GNPS Intensity Agilent Ploss-comm
Total Expected Total Expected
Ha 1.0078 Hydrogen radical 110 0.00 77 0.00 a
H2a 2.0157 Hydrogen A, B 1799 0.00 890 0.00 a
CH2 14.0157 Methylene 33 17.47 71 37.35 1.92
CH3 15.0235 Methyl A 3231 46.48 1481 21.31 69.53
CH4 16.0313 Methane A, B, C 2011 75.23 929 34.76 26.73
H3N 17.0265 Ammonia A, B, C 1409 62.73 1481 65.92 22.47
H2O 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
C2H2 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
C2H4 28.0313 Ethene A, B, C 483 87.19 1108 199.82 5.55
CH3N 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
CH4O 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
C2H2O 42.0106 Ketene B, C 811 246.67 584 177.75 3.29
C3H6 42.0470 Propene 207 101.85 656 322.40 2.03
C2H5N 43.0422 Aminoethylene 332 177.18 454 242.22 1.88
CO2 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
HO3P 79.9663 Metaphosphoric acid B, C 3 0.78 25 6.55 3.93
HO2PS 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
C10H9NO3Sb 223.0303 20 1.12 5 0.30 18.54
C12H8ClNSb 233.0066 2-Chlorophenothiazine 1 0.06 25 0.83 30.72
I2 253.8089 Iodine 0 0.00 10 0.03 357.31
C11H10Cl2N2Ob 256.0170 3 0.12 9 0.40 24.93

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 Ploss-comm is the common loss prior after correcting for the loss mass prior

aLosses H and H2 can be interpreted as artifacts of the loss mass prior

b C10H9NO3S, C12H8ClNS and C11H10Cl2N2O are artifacts, stemming from either their high mass or the small number of chlorine-containing compounds in the datasets