Commit 45a694c2 authored by Emma Schymanski's avatar Emma Schymanski
Browse files

added CID for 6:2 FTMAP

parent 528e4216
......@@ -29,7 +29,7 @@ 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
NA,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
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
......
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,NA,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,1H,CD3OD,400 MHz,"delta = 2.46-2.57 (m, 4H, CH2)|delta = 2.69 (s, 4H, CH2)|delta = 2.8-2.88 (m, 4H, CH2)|delta = 3.53 (s, 4H, CH2)",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,NA,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,19F,CD3OD,377 MHz,"delta = 82.5 (CF3)|delta = 115.3-115.4 (m, CF2)|delta = 123.0 (s, CF2)|delta = 124.0 (s, CF2)|delta = 124.4-124.5 (d, CF2)|delta = 127.3-127.4 (m, CF2)",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,NA,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,13C,CD3OD,100 MHz,delta = 25.17|delta = 33.15|delta = 33.36|delta = 35.49|delta = 46.50|delta = 63.88,,,
6:2 FTMAP,NA,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,31P,CD3OD,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 (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,1H,CD3OD,400 MHz,"delta = 2.46-2.57 (m, 4H, CH2)|delta = 2.69 (s, 4H, CH2)|delta = 2.8-2.88 (m, 4H, CH2)|delta = 3.53 (s, 4H, CH2)",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. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,19F,CD3OD,377 MHz,"delta = 82.5 (CF3)|delta = 115.3-115.4 (m, CF2)|delta = 123.0 (s, CF2)|delta = 124.0 (s, CF2)|delta = 124.4-124.5 (d, CF2)|delta = 127.3-127.4 (m, CF2)",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. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,13C,CD3OD,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. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,31P,CD3OD,162 MHz,delta = - 5.43,,,
......@@ -53,7 +53,7 @@ PubChem_CID,Name,SMILES,InChIKey,Synonym,DTXSID
70300,"[(4,6-Diamino-1,3,5-triazin-2-yl)amino]methanol",OCNC1=NC(=NC(=N1)N)N,MBHRHUJRKGNOKX-UHFFFAOYSA-N,HMMM TP157,DTXSID30918200
25796,"N-(4,6-Diamino-1,3,5-triazin-2-yl)formamide",O=CNC1=NC(=NC(=N1)N)N,BPISYIZLDVUTAP-UHFFFAOYSA-N,HMMM TP155,DTXSID20157505
14550408,6:2 diPAP,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,ZDYYWMSLMLTXDM-UHFFFAOYSA-N,6:2 Fluorotelomer phosphate diester,DTXSID50561590
NA,6:2 FTMAP,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,IPWHZYSPFHBGAW-UHFFFAOYSA-N,,
156620404,6:2 FTMAP,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,IPWHZYSPFHBGAW-UHFFFAOYSA-N,,
102352,diSAmPAP,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,BZZAKKWGRKFWJJ-UHFFFAOYSA-N,Bis(2-{ethyl[(perfluorooctyl)sulfonyl]amino}ethyl) hydrogen phosphate,DTXSID2062747
18134,EtFOSAA,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,CKRXVVGETMYFIO-UHFFFAOYSA-N,2-(N-Ethylperfluorooctanesulfonamido)acetic acid,DTXSID5062760
10507011,FOSAA,C(C(=O)O)NS(=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,AYLOUUCBACYHAB-UHFFFAOYSA-N,"N-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)sulfonyl]glycine",DTXSID40440941
......
......@@ -69,7 +69,7 @@ Predecessor_CID,Predecessor_Name,Predecessor_SMILES,Transformation,Successor_CID
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Penta-demethoxymethyl, demethylation",70300,"[(4,6-Diamino-1,3,5-triazin-2-yl)amino]methanol",OCNC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",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,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Penta-demethoxymethyl, demethylation]>OCNC1=NC(=NC(=N1)N)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,157.0832|139.0729|127.0732,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Penta-demethoxymethyl, demethylation, oxidation",25796,"N-(4,6-Diamino-1,3,5-triazin-2-yl)formamide",O=CNC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/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,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Penta-demethoxymethyl, demethylation, oxidation]>O=CNC1=NC(=NC(=N1)N)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,177.047|155.0678|127.0728,,
14550408,6:2 diPAP,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,Cleavage,67542,PFHxA,C(=O)(C(C(C(C(C(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",10.1007/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,NA,Paper/soil,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>[Cleavage]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 diPAP to PFHxA in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
NA,6:2 FTMAP,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,"Cleavage, oxidation",119688,6:2 FTSA,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",10.1007/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,NA,Paper/soil,"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>[Cleavage, oxidation]>OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 FTMAP to 6:2 FTSA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,1,
156620404,6:2 FTMAP,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,"Cleavage, oxidation",119688,6:2 FTSA,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",10.1007/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,NA,Paper/soil,"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>[Cleavage, oxidation]>OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 FTMAP to 6:2 FTSA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,1,
102352,diSAmPAP,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,Cleavage,18134,EtFOSAA,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",10.1007/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,NA,Paper/soil,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>[Cleavage]>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 diSAmPAP to EtFOSAA in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
102352,diSAmPAP,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,"Cleavage, deethylation",10507011,FOSAA,C(C(=O)O)NS(=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",10.1007/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,NA,Paper/soil,"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>[Cleavage, deethylation]>C(C(=O)O)NS(=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 diSAmPAP to FOSAA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,2,
102352,diSAmPAP,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,"Cleavage, deethylation, deacetylation",69785,FOSA,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",10.1007/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,NA,Paper/soil,"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>[Cleavage, deethylation, deacetylation]>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 diSAmPAP to FOSA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,3,
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