CID,SMILES,Source_DOI,Source_Reference,Dataset_DOI,Dataset_Reference,Instrument,Collision_Energy,Fragments
71091427,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,10.1016/j.foodchem.2021.130567,"Baesu, A., Audet, C., & Bayen, S. (2021). Evaluation of different extractions for the metabolite identification of malachite green in brook trout and shrimp. Food Chemistry, 130567. doi:10.1016/j.foodchem.2021.130567",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF,CID 10 eV,225.1386|302.1763
71091427,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,10.1016/j.foodchem.2021.130567,"Baesu, A., Audet, C., & Bayen, S. (2021). Evaluation of different extractions for the metabolite identification of malachite green in brook trout and shrimp. Food Chemistry, 130567. doi:10.1016/j.foodchem.2021.130567",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF,CID 20 eV,195.1029|225.1386|272.1421|302.1763
71091427,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,10.1016/j.foodchem.2021.130567,"Baesu, A., Audet, C., & Bayen, S. (2021). Evaluation of different extractions for the metabolite identification of malachite green in brook trout and shrimp. Food Chemistry, 130567. doi:10.1016/j.foodchem.2021.130567",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF,CID 40 eV,194.0957|225.1386|272.1421|301.1696
12421730,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)NC,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF,CID 10 eV,211.1216
12421730,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)NC,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF,CID 20 eV,107.0551|211.1216|272.1436|288.1623
12421730,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)NC,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF,CID 40 eV,194.0970|211.1216|287.1540
19064224,CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF,CID 10 eV,122.0965|147.0914
19064224,CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF,CID 20 eV,122.0965|147.0914|184.0735
19064224,CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF,CID 40 eV,146.9819|184.0735
18785363,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,369.1863|347.2039|315.1784|239.1263|163.0734
83757,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,399.1968|377.2149|369.1856|359.203|345.189|337.16|315.1784|301.1628|283.1531|269.1369|239.1262|225.1099|207.1|195.0995|177.0885|163.0736|151.0728
156601178,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)C=O,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,397.1807|375.1978|299.1476|267.1214|223.0935|163.073
19596821,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,325.1605|303.1775|271.1524|257.1364|241.1411|227.1259|195.0999|165.089|151.0731
20318181,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(CO)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,385.1803|363.1984|337.16|331.1727|315.178|283.1521|255.1208|239.1258|207.0993|177.0889|163.0732
156601175,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,383.165|321.129
156601177,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,375.1357|353.1551|321.1291|299.147|255.1209|223.0943|193.0841|179.0675|165.0883|151.0728
20067384,COCN(COC)C1=NC(=NC(=N1)N(COC))N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,281.134|259.1529|227.1262|195.0997|165.0891|151.073
20463987,COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,311.1452|281.1338|271.1514|249.1086|227.126|195.0999|165.0892|151.073
156601179,COCN(COC)C1=NC(=NC(=N1)N(COC)C=O)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,331.1093|309.1284|287.146|277.0651|255.1196|211.094|193.0829|151.073
20484942,COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N(CO)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,371.165|349.1836|323.1435|261.1077|163.0731
156601173,COCN(COC)C1=NC(=NC(=N1)N(C=O)CO)N(COC),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,339.1388|309.1293|277.1027
156601180,COCN(COC)C1=NC(=NC(=N1)N(C=O)C=O)N(COC),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,337.1238|315.145
19596820,COCN(COC)C1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,237.1082|215.1263|201.1109|151.0727|139.0735
53965793,COCN(COC)C1=NC(=NC(=N1)N(CO))N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,267.1181|245.136|237.1073|205.0806|165.0883|151.0726
156601176,COCN(COC)C1=NC(=NC(=N1)N(C=O))N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,265.1035|243.1208|211.0938|181.0839|167.0676|153.089|139.0729
156601174,COCN(COC)C1=NC(=NC(=N1)N(CO)CO)N(C=O),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,325.1223|277.102|255.1201|179.067
77943,COCNC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,171.0994|139.0728
7955,NC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,127.0733|85.0517
70300,OCNC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,157.0832|139.0729|127.0732
25796,O=CNC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(+)-QTOF (G2 XS),MSE 15-35 eV,177.047|155.0678|127.0728
156620404,O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,6550 QTOF-MS,CID 40 eV,78.9590|574.9785|880.9689|920.9813
67818,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,6551 QTOF-MS,CID 20 eV,118.9925|168.9892|318.9795|362.9693
18134,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,6551 QTOF-MS,CID 20 eV,82.9609|168.9888|218.9859|268.9826|418.9727|482.9341|525.9766|583.9816
119688,OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,6551 QTOF-MS,CID 20 eV,80.9651|386.9552|406.9610|426.9675
14550408,C(COP(=O)([O-])OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,6551 QTOF-MS,CID 20 eV,78.9589|96.9696|422.9657|442.9712|768.9650|788.9737
74483,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,6551 QTOF-MS,CID 20 eV,79.9572|98.9556|118.9924|168.9893|498.9291
69785,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,6551 QTOF-MS,CID 40 eV,63.9621|77.9654|168.9892|497.9453
102352,OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,6551 QTOF-MS,CID 40 eV,96.9699|168.9891|218.9854|525.9765|649.9687|1202.9672