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This is a collection of predicted m/z and CCS for 6 types of adducts of 1313196 molecules from 5 different sources

Here is a list of all adducts in the collection:

  • [M+H]+
  • [M+Na]+
  • [M-H]-
  • [M+K]+
  • [M+NH4]+
  • [M+Na-2H]-

Here is a list of all the sources in the collection.
You can find more information about each source at:

Name Adduct Structure m/z CCS SMI Source
Gadoteric acid [M+Na-2H]- 583.0873 228.9 OC(=O)C[N+]12CC[N+]3(CC(O)=O)CC[N+]4(CC(O)=O)CC[N+](CC(O)=O)(CC1)[Gd-]234 HMDB
Saran [M+Na-2H]- 146.9744 130.1 [H]C([H])(C)C(C)(Cl)Cl HMDB
Meglumine [M+Na-2H]- 216.0848 144.5 CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO HMDB
2,3,4,5,6,7-Hexahydroxyheptanoic acid [M+Na-2H]- 247.043 145.6 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O HMDB
Diphenylmercury [M+Na-2H]- 377.023 184.6 [Hg](C1=CC=CC=C1)C1=CC=CC=C1 HMDB
2-O-Methylascorbic acid [M+Na-2H]- 211.0219 137.3 [H][C@@]1(OC(=O)C(OC)=C1O)[C@@H](O)CO HMDB
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