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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
Picrotin [M+Na-2H]- 331.0794 168.9 [H][C@@]12C[C@@]3(O)C4[C@@H](C(OC4=O)[C@@]4([H])OC(=O)[C@]1(O2)[C@@]34C)C(C)(C)O HMDB
Mesylate [M+Na-2H]- 116.9622 118.7 CS(O)(=O)=O HMDB
Fentin [M+Na-2H]- 388.9964 193.1 O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 HMDB
Pamoic acid [M+Na-2H]- 393.0739 186.1 OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(C=O)=CC3=CC=CC=C23)=C1O HMDB
Gadobenic acid [M+Na-2H]- 692.0924 245.8 OC(=O)C[N+]1(CC(O)=O)CC[N+]2(CC(O)=O)CC[N+](CC(O)=O)(C(COCC3=CC=CC=C3)C(O)=O)[Gd]12 HMDB
Hydroxystilbamidine [M+Na-2H]- 301.1065 169.8 NC(=N)C1=CC=C(\C=C\C2=C(O)C=C(C=C2)C(N)=N)C=C1 HMDB
Methaqualone [M+Na-2H]- 271.0847 165.0 CC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O HMDB
Cisatracurium [M+Na-2H]- 949.4815 315.7 COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C=C1)[N@@+](C)(CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCC3=C(C=C(OC)C(OC)=C3)[C@H]1CC1=CC(OC)=C(OC)C=C1)CC2 HMDB
Cellulose propionate [M+Na-2H]- 811.3 266.9 CCC(=O)OCC1OC(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC1OC(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC HMDB
Tromethamine [M+Na-2H]- 142.048 126.3 NC(CO)(CO)CO HMDB
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