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Table 1 Fifteen test compounds used to assess the interlaboratory comparability of tandem mass spectral data

From: A European proposal for quality control and quality assurance of tandem mass spectral libraries

NameDTXSIDSMILESMolecular formulaMonoisotopic mass
AmilorideDTXSID9043853NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1NC6H8ClN7O229.04789
PhenazoneDTXSID6021117CN1N(C(=O)C=C1C)C1=CC=CC=C1C11H12N2O188.09496
CyclizineDTXSID4022864CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1C18H22N2266.17830
DesipramineDTXSID6022896CNCCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2C18H22N2266.17830
DibucaineDTXSID3045271CCCCOC1=CC(C(=O)NCCN(CC)CC)=C2C=CC=CC2=N1C20H29N3O2343.22598
DixyrazineDTXSID10947639CC(CN1CCN(CC1)CCOCCO)CN2C3=CC=CC=C3SC4=CC=CC=C42C24H33N3O2S427.22935
DothiepinDTXSID2022961CN(C)CCC=C1C2=CC=CC=C2CSC2=C1C=CC=C2C19H21NS295.13947
EthambutolDTXSID8023006CC[C@@H](CO)NCCN[C@@H](CC)COC10H24N2O2204.18378
EtofyllineDTXSID5023031CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=OC9H12N4O3224.09094
MefrusideDTXSID0048844CN(CC1(C)CCCO1)S(=O)(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=OC13H19ClN2O5S2382.04239
MetoclopramideDTXSID6045169CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OCC14H22ClN3O2299.14005
NylidrinDTXSID4023387CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1C19H25NO2299.18853
PhentermineDTXSID9023461CC(C)(N)CC1=CC=CC=C1C10H15N149.12045
SulfamethoxazoleDTXSID8026064CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1C10H11N3O3S253.05211
SulfamoxoleDTXSID5023617CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1C11H13N3O3S267.06776
  1. Further information (InChIs, SMILES, InChIKeys, etc.) is provided in Additional file 2