view test-data/adducts.csv @ 0:6a23970e8093 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a

name,calc,Charge,Mult,Mass,Ion_mode,Formula_add,Formula_ded,Multi
M+H,M+1.007276,1,1,1.007276,positive,H1,FALSE,1
M+NH4,M+18.033823,1,1,18.033823,positive,N1H4,FALSE,1
M+Na,M+22.989218,1,1,22.989218,positive,Na1,FALSE,1
M+K,M+38.963158,1,1,38.963158,positive,K1,FALSE,1
M+,M-0.00054858,1,1,-0.00054858,positive,FALSE,FALSE,1
M-H,M-1.007276,-1,1,-1.007276,negative,FALSE,H1,1
M-2H,M/2-1.007276,-2,1,-1.007276,negative,FALSE,H2,1
M-3H,M/3-1.007276,-3,1,-1.007276,negative,FALSE,H3,1
M+FA-H,M+44.998201,-1,1,44.998201,negative,C1O2H2,H1,1
M+Hac-H,M+59.013851,-1,1,59.013851,negative,C2O2H4,H1,1
M-,M+0.00054858,-1,1,0.00054858,negative,FALSE,FALSE,1
M+3H,M/3+1.007276,3,1,1.007276,positive,H3,FALSE,1
M+2H+Na,M/3+8.334590,3,1,8.33459,positive,H2Na1,FALSE,1
M+H+2Na,M/3+15.7661904,3,1,15.76619,positive,H1Na2,FALSE,1
M+3Na,M/3+22.989218,3,1,22.989218,positive,Na3,FALSE,1
M+2H,M/2+1.007276,2,1,1.007276,positive,H2,FALSE,1
M+H+NH4,M/2+9.520550,2,1,9.52055,positive,H1N1H4,FALSE,1
M+H+Na,M/2+11.998247,2,1,11.998247,positive,H1Na1,FALSE,1
M+H+K,M/2+19.985217,2,1,19.985217,positive,H1K1,FALSE,1
M+ACN+2H,M/2+21.520550,2,1,21.52055,positive,C2H5N1,FALSE,1
M+2Na,M/2+22.989218,2,1,22.989218,positive,Na2,FALSE,1
M+2ACN+2H,M/2+42.033823,2,1,42.033823,positive,C4H8N2,FALSE,1
M+3ACN+2H,M/2+62.547097,2,1,62.547097,positive,C6H11N3,FALSE,1
M+CH3OH+H,M+33.033489,1,1,33.033489,positive,C1H5O1,FALSE,1
M+ACN+H,M+42.033823,1,1,42.033823,positive,C2H4N1,FALSE,1
M+2Na-H,M+44.971160,1,1,44.97116,positive,Na2,H1,1
M+IsoProp+H,M+61.06534,1,1,61.06534,positive,C3H9O1,FALSE,1
M+ACN+Na,M+64.015765,1,1,64.015765,positive,C2H3N1Na1,FALSE,1
M+2K-H,M+76.919040,1,1,76.91904,positive,K2,H1,1
M+DMSO+H,M+79.02122,1,1,79.02122,positive,C2H7S1O1,FALSE,1
M+2ACN+H,M+83.060370,1,1,83.06037,positive,C4H7N2,FALSE,1
M+IsoProp+Na+H,M+84.05511,1,1,84.05511,positive,C3H9O1Na1,FALSE,1
2M+H,2M+1.007276,1,2,1.007276,positive,H1,FALSE,2
2M+NH4,2M+18.033823,1,2,18.033823,positive,N1H4,FALSE,2
2M+Na,2M+22.989218,1,2,22.989218,positive,Na1,FALSE,2
2M+3H2O+2H,M+28.02312,1,2,28.02312,positive,H8O6,FALSE,2
2M+K,2M+38.963158,1,2,38.963158,positive,K1,FALSE,2
2M+ACN+H,2M+42.033823,1,2,42.033823,positive,C2H4N1,FALSE,2
2M+ACN+Na,2M+64.015765,1,2,64.015765,positive,C2H3N1Na1,FALSE,2
M-H2O-H,M-19.01839,-1,1,-19.01839,negative,FALSE,H3O1,1
M+Na-2H,M+20.974666,-1,1,20.974666,negative,Na1,H2,1
M+Cl,M+34.969402,-1,1,34.969402,negative,Cl1,FALSE,1
M+K-2H,M+36.948606,-1,1,36.948606,negative,K1,H2,1
M+Br,M+78.918885,-1,1,78.918885,negative,Br1,FALSE,1
M+TFA-H,M+112.985586,-1,1,112.985586,negative,C2F3O2H1,H1,1
2M-H,2M-1.007276,-1,2,-1.007276,negative,FALSE,H1,2
2M+FA-H,2M+44.998201,-1,2,44.998201,negative,C1O2H2,H1,2
2M+Hac-H,2M+59.013851,-1,2,59.013851,negative,C2O2H4,H1,2
3M-H,3M-1.007276,-1,3,-1.007276,negative,FALSE,H1,3
M-H2O+H,M-19.01839,1,1,-17.003838,positive,FALSE,H1O1,1
M-NH3+H,M-16.019273,1,1,-16.019273,positive,H1,N1H3,1
M+CH2+H,M+15.022926,1,1,15.022926,positive,C1H3,FALSE,1
M-CH3+H,M-14.016199,1,1,-14.016199,positive,H1,C1H3,1
M-CH2+H,M-13.008374,1,1,-13.008374,positive,H1,C1H2,1
M+CHN+H,M+28.018175,1,1,28.018175,positive,C1H2N1,FALSE,1
M-CHN+H,M-26.003623,1,1,-26.003623,positive,H1,C1H1N1,1
M-COCH2+H,M-41.003289,-1,1,-41.003289,positive,H1,C2H2O1,1
M+COCH2+H,M+43.017841,1,1,43.017841,positive,C2H3O1,FALSE,1
M+CH3+H,M+16.030751,1,1,16.030751,positive,C1H4,FALSE,1
M+CH3OH+H,M+33.033489,1,1,33.033489,positive,C1H5O1,FALSE,1
M+CH2O2-H,M+44.998201,-1,1,44.998201,negative,C1H2O2,H1,1
M+C2H4O2-H,M+59.013851,-1,1,59.013851,negative,C2H4O2,H1,1
M+CF3CO2H-H,M+112.985586,-1,1,112.985586,negative,C2F3O2H1,H1,1