Commit 7b895742 authored by Emma Schymanski's avatar Emma Schymanski
Browse files

Updated Bugsel ref in S74

parent e6390318
......@@ -29,14 +29,14 @@ CID,SMILES,Source_DOI,Source_Reference,Dataset_DOI,Dataset_Reference,Instrument,
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,
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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",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,
2783376,C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(-)-QQQ-MS,CID 20 eV,317:100|318:12|337:45,"location of Hs unconfirmed, but as marked in article"
101399030,C(=C/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(-)-QQQ-MS,CID 20 eV,219:8|220:15|294:1|314:2|337:1|355:22|356:5|369:100|395:15|411:3|427:2|439:15,"location of Hs unconfirmed, but as marked in article"
10095866,C(C=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,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(-)-QQQ-MS,CID 20 eV,163:30|180:40|342:12|393:45|435:20|581:15|601:40|621:48|641:100,
......
Name,CID,SMILES,Source_DOI,Source_Reference,Dataset_DOI,Dataset_Reference,NMR_Type,NMR_Solvent,NMR_Frequency,NMR_Shifts,Image_PNG,Image_GIF,Image_JPG
6:2 FTMAP,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.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,1H,CD<sub>3</sub>OD,400 MHz,"delta = 2.46-2.57 (m, 4H, CH<sub>2</sub>)|delta = 2.69 (s, 4H, CH<sub>2</sub>)|delta = 2.8-2.88 (m, 4H, CH<sub>2</sub>)|delta = 3.53 (s, 4H, CH<sub>2</sub>)",https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.PNG,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.GIF,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.JPG
6:2 FTMAP,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.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,19F,CD<sub>3</sub>OD,377 MHz,"delta = 82.5 (CF<sub>3</sub>)|delta = 115.3-115.4 (m, CF<sub>2</sub>)|delta = 123.0 (s, CF<sub>2</sub>)|delta = 124.0 (s, CF<sub>2</sub>)|delta = 124.4-124.5 (d, CF<sub>2</sub>)|delta = 127.3-127.4 (m, CF<sub>2</sub>)",https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.PNG,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.GIF,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.JPG
6:2 FTMAP,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.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,13C,CD<sub>3</sub>OD,100 MHz,delta = 25.17|delta = 33.15|delta = 33.36|delta = 35.49|delta = 46.50|delta = 63.88,,,
6:2 FTMAP,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.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,31P,CD<sub>3</sub>OD,162 MHz,delta = - 5.43,,,
6:2 FTMAP,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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,1H,CD<sub>3</sub>OD,400 MHz,"delta = 2.46-2.57 (m, 4H, CH<sub>2</sub>)|delta = 2.69 (s, 4H, CH<sub>2</sub>)|delta = 2.8-2.88 (m, 4H, CH<sub>2</sub>)|delta = 3.53 (s, 4H, CH<sub>2</sub>)",https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.PNG,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.GIF,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.JPG
6:2 FTMAP,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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,19F,CD<sub>3</sub>OD,377 MHz,"delta = 82.5 (CF<sub>3</sub>)|delta = 115.3-115.4 (m, CF<sub>2</sub>)|delta = 123.0 (s, CF<sub>2</sub>)|delta = 124.0 (s, CF<sub>2</sub>)|delta = 124.4-124.5 (d, CF<sub>2</sub>)|delta = 127.3-127.4 (m, CF<sub>2</sub>)",https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.PNG,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.GIF,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.JPG
6:2 FTMAP,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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,13C,CD<sub>3</sub>OD,100 MHz,delta = 25.17|delta = 33.15|delta = 33.36|delta = 35.49|delta = 46.50|delta = 63.88,,,
6:2 FTMAP,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 (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,31P,CD<sub>3</sub>OD,162 MHz,delta = - 5.43,,,
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