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Table 2 Limits for unique formula assignment at certain levels of mass accuracy [ppm]. Above the listed mass ranges multiple formula findings cumulate. The CAS database sometimes reports D instead of H and radicals and ions as substances. Molgen was used with lowest element valence values. Formulas must contain C and H out of elements CHNSOP

From: Metabolomic database annotations via query of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm

   example example CAS Hits CAS Hits MOLGEN MOLGEN
ppm mass range < [Da] compound 1 compound 2 formula 1 formula 2 formula 1 formula 2
0.1 185.9760 CH2N2O9 C4H11PS3 0 6 7116 1116
0.5 138.0000 C4H2N4S C3H8O2P2 27 0 247932 353
1 126.0000 C2H8O2P2 C3H2N4S 1 27 2852 24928
2 126.0000 C2H8O2P2 C3H2N4S 1 27 2852 24928
3 126.0000 C2H8O2P2 C3H2N4S 1 27 2852 24928
4 95.9881 C3HN2P CH4O3S 0 17 522 14
5 95.9881 C3HN2P CH4O3S 0 17 522 14
6 95.9881 C3HN2P CH4O3S 0 17 522 14
7 95.9881 C3HN2P CH4O3S 0 17 522 14
8 95.9881 C3HN2P CH4O3S 0 17 522 14
9 95.9881 C3HN2P CH4O3S 0 17 522 14
10 93.9911 CH2O5 C2H6S2 1 22 9 5
20 77.9788 CH2O2S CH4P2 13 20 9 4