Table 3.
Priors for common losses l
Mol. formula | Mass | Loss name | Known | Intensity GNPS | Intensity Agilent | |||
---|---|---|---|---|---|---|---|---|
Total | Expected | Total | Expected | |||||
Ha | 1.0078 | Hydrogen radical | 110 | 0.00 | 77 | 0.00 | a | |
2.0157 | Hydrogen | A, B | 1799 | 0.00 | 890 | 0.00 | a | |
14.0157 | Methylene | 33 | 17.47 | 71 | 37.35 | 1.92 | ||
15.0235 | Methyl | A | 3231 | 46.48 | 1481 | 21.31 | 69.53 | |
16.0313 | Methane | A, B, C | 2011 | 75.23 | 929 | 34.76 | 26.73 | |
17.0265 | Ammonia | A, B, C | 1409 | 62.73 | 1481 | 65.92 | 22.47 | |
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 | |
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 |
28.0313 | Ethene | A, B, C | 483 | 87.19 | 1108 | 199.82 | 5.55 | |
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 |
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 | |
42.0106 | Ketene | B, C | 811 | 246.67 | 584 | 177.75 | 3.29 | |
42.0470 | Propene | 207 | 101.85 | 656 | 322.40 | 2.03 | ||
43.0422 | Aminoethylene | 332 | 177.18 | 454 | 242.22 | 1.88 | ||
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 | |
79.9663 | Metaphosphoric acid | B, C | 3 | 0.78 | 25 | 6.55 | 3.93 | |
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 | |
223.0303 | 20 | 1.12 | 5 | 0.30 | 18.54 | |||
233.0066 | 2-Chlorophenothiazine | 1 | 0.06 | 25 | 0.83 | 30.72 | ||
253.8089 | Iodine | 0 | 0.00 | 10 | 0.03 | 357.31 | ||
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 is the common loss prior after correcting for the loss mass prior
aLosses H and can be interpreted as artifacts of the loss mass prior
b , and are artifacts, stemming from either their high mass or the small number of chlorine-containing compounds in the datasets