Commit 5dc3a204 authored by Emma Schymanski's avatar Emma Schymanski
Browse files

Added HMMM transformations

Added HMMM transformations from Alhelou et al. Some not yet in PubChem.
parent 72e20bd9
......@@ -25,3 +25,11 @@ DTXSID10436078
DTXSID5075232
DTXSID10191039
DTXSID9041811
DTXSID9027520
DTXSID30596249
DTXSID90930024
DTXSID30598925
DTXSID20962611
DTXSID6020802
DTXSID30918200
DTXSID20157505
......@@ -29,3 +29,25 @@ FNVLGCVAWPSVSK-UHFFFAOYSA-N
RKIMETXDACNTIE-UHFFFAOYSA-N
PWMJXZJISGDARB-UHFFFAOYSA-N
BCCOBQSFUDVTJQ-UHFFFAOYSA-N
BNCADMBVWNPPIZ-UHFFFAOYSA-N
LEVZZYOVVQKGOM-UHFFFAOYSA-N
JQALNNOQTGZTJZ-UHFFFAOYSA-N
UPFQVJAGBXCQOE-UHFFFAOYSA-N
GDXYMSLKTXSGBS-UHFFFAOYSA-N
GSRBPSZSSSOAHJ-UHFFFAOYSA-N
PRDOSDUGXKTFET-UHFFFAOYSA-N
TXFCZCYWLIIXLR-UHFFFAOYSA-N
QRUPLLGJMSYASL-UHFFFAOYSA-N
QMMGPJGNVGPLON-UHFFFAOYSA-N
VASSCAPEVQZJKA-UHFFFAOYSA-N
JFPDYZRUBOUZEV-UHFFFAOYSA-N
DSPHGRWZRGBFBS-UHFFFAOYSA-N
ZEDNIDNOYZSSMO-UHFFFAOYSA-N
ZZQSSGSSJLWADI-UHFFFAOYSA-N
JOCMJNZFQXOCOZ-UHFFFAOYSA-N
QJQMZQYWVWCKJV-UHFFFAOYSA-N
FEWJLIJJJNSFNR-UHFFFAOYSA-N
KFVIYKFKUYBKTP-UHFFFAOYSA-N
JDSHMPZPIAZGSV-UHFFFAOYSA-N
MBHRHUJRKGNOKX-UHFFFAOYSA-N
BPISYIZLDVUTAP-UHFFFAOYSA-N
......@@ -30,3 +30,25 @@ PubChem_CID,Name,SMILES,InChIKey,Synonym,DTXSID
9640,Perfluorocyclohexane,C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,RKIMETXDACNTIE-UHFFFAOYSA-N,,DTXSID5075232
67828,Perfluorocyclopentane,C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F,PWMJXZJISGDARB-UHFFFAOYSA-N,,DTXSID10191039
8263,Perfluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,BCCOBQSFUDVTJQ-UHFFFAOYSA-N,,DTXSID9041811
62479,Hexa(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,BNCADMBVWNPPIZ-UHFFFAOYSA-N,hexamethoxymethylmelamine (HMMM),DTXSID9027520
18785363,Penta(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC),LEVZZYOVVQKGOM-UHFFFAOYSA-N,PMMM ,DTXSID30596249
83757,HMMM TP377,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)CO,JQALNNOQTGZTJZ-UHFFFAOYSA-N,HMMM TP377,DTXSID90930024
,HMMM TP375,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)C=O,UPFQVJAGBXCQOE-UHFFFAOYSA-N,HMMM TP375,
19596821,Tetra(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N,GDXYMSLKTXSGBS-UHFFFAOYSA-N,TetraMMM ,DTXSID30598925
20318181,HMMM TP363,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(CO)CO,GSRBPSZSSSOAHJ-UHFFFAOYSA-N,HMMM TP363,
,HMMM TP383,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)CO,PRDOSDUGXKTFET-UHFFFAOYSA-N,HMMM TP383,
,HMMM TP353,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O),TXFCZCYWLIIXLR-UHFFFAOYSA-N,HMMM TP353,
20067384,Tri(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N(COC))N,QRUPLLGJMSYASL-UHFFFAOYSA-N,TriMMM ,
20463987,HMMM TP311,COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N,QMMGPJGNVGPLON-UHFFFAOYSA-N,HMMM TP311,
,HMMM TP287,COCN(COC)C1=NC(=NC(=N1)N(COC)C=O)N,VASSCAPEVQZJKA-UHFFFAOYSA-N,HMMM TP287,
20484942,HMMM TP349,COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N(CO)CO,JFPDYZRUBOUZEV-UHFFFAOYSA-N,HMMM TP349,
,HMMM TP339,COCN(COC)C1=NC(=NC(=N1)N(C=O)CO)N(COC),DSPHGRWZRGBFBS-UHFFFAOYSA-N,HMMM TP339,
,HMMM TP315,COCN(COC)C1=NC(=NC(=N1)N(C=O)C=O)N(COC),ZEDNIDNOYZSSMO-UHFFFAOYSA-N,HMMM TP315,
19596820,Bis(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N)N,ZZQSSGSSJLWADI-UHFFFAOYSA-N,DiMMM ,
53965793,HMMM TP245,COCN(COC)C1=NC(=NC(=N1)N(CO))N,JOCMJNZFQXOCOZ-UHFFFAOYSA-N,HMMM TP245,
,HMMM TP243,COCN(COC)C1=NC(=NC(=N1)N(C=O))N,QJQMZQYWVWCKJV-UHFFFAOYSA-N,HMMM TP243,
,HMMM TP325,COCN(COC)C1=NC(=NC(=N1)N(CO)CO)N(C=O),FEWJLIJJJNSFNR-UHFFFAOYSA-N,HMMM TP325,
77943,Methoxymethylmelamine,COCNC1=NC(=NC(=N1)N)N,KFVIYKFKUYBKTP-UHFFFAOYSA-N,MonoMMM ,DTXSID20962611
7955,Melamine,NC1=NC(=NC(=N1)N)N,JDSHMPZPIAZGSV-UHFFFAOYSA-N,Melamine ,DTXSID6020802
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
......@@ -47,3 +47,24 @@ Predecessor_CID,Predecessor_Name,Predecessor_SMILES,Transformation,Successor_CID
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/F loss/Radical cyclization/CF2 loss,9640,Perfluorocyclohexane,C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031 ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031 ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/F loss/Radical cyclization/CF2 loss(x2)]>C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOA to Perfluorocyclohexane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-COOH/+.OH/-F/-2CF2]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/F loss/Radical cyclization/CF2 loss,67828,Perfluorocyclopentane,C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031 ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031 ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/F loss/Radical cyclization/CF2 loss(x3)]>C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F PFOA to Perfluorocyclopentane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,4,[-COOH/+.OH/-F/-3CF2]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/F loss/Radical cyclization/CF2 loss,8263,Perfluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031 ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031 ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/F loss/Radical cyclization/CF2 loss(x4)]>C1(C(C(C1(F)F)(F)F)(F)F)(F)F PFOA to Perfluorocyclobutane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,5,[-COOH/+.OH/-F/-4CF2]
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Demethoxymethyl,18785363,Penta(methoxymethyl)melamine,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",10.1016/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>[Demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC),2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,369.1863|347.2039|315.1784|239.1263|163.0734,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Demethylation,83757,HMMM TP377,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",10.1016/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>[Demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)CO,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,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,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethylation, oxidation",,HMMM TP375,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",10.1016/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>[Demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)C=O",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,397.1807|375.1978|299.1476|267.1214|223.0935|163.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Di-demethoxymethyl,19596821,Tetra(methoxymethyl)melamine,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",10.1016/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>[Di-demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,325.1605|303.1775|271.1524|257.1364|241.1411|227.1259|195.0999|165.089|151.0731,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Di-demethylation,20318181,HMMM TP363,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",10.1016/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>[Di-demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(CO)CO,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,385.1803|363.1984|337.16|331.1727|315.178|283.1521|255.1208|239.1258|207.0993|177.0889|163.0732,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Di-demethylation, oxidation",,HMMM TP383,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",10.1016/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>[Di-demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)CO",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,383.165|321.129,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, demethylation, oxidation",,HMMM TP353,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",10.1016/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>[Demethoxymethyl, demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,375.1357|353.1551|321.1291|299.147|255.1209|223.0943|193.0841|179.0675|165.0883|151.0728,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Tri-demethoxymethyl,20067384,Tri(methoxymethyl)melamine,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",10.1016/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>[Tri-demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N(COC))N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,281.134|259.1529|227.1262|195.0997|165.0891|151.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Di-demethoxymethyl, demethylation",20463987,HMMM TP311,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",10.1016/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>[Di-demethoxymethyl, demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,311.1452|281.1338|271.1514|249.1086|227.126|195.0999|165.0892|151.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Di-demethoxymethyl, demethylation, oxidation",,HMMM TP287,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",10.1016/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>[Di-demethoxymethyl, demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)C=O)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,331.1093|309.1284|287.146|277.0651|255.1196|211.094|193.0829|151.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Tri-demethylation,20484942,HMMM TP349,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",10.1016/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>[Tri-demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N(CO)CO,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,371.165|349.1836|323.1435|261.1077|163.0731,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, di-demethylation, oxidation",,HMMM TP339,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",10.1016/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>[Demethoxymethyl, di-demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(C=O)CO)N(COC)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,339.1388|309.1293|277.1027,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, di-demethylation, di-oxidation",,HMMM TP315,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",10.1016/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>[Demethoxymethyl, di-demethylation, di-oxidation]>COCN(COC)C1=NC(=NC(=N1)N(C=O)C=O)N(COC)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,337.1238|315.145,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Tetra-demethoxymethyl,19596820,Bis(methoxymethyl)melamine,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",10.1016/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>[Tetra-demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N)N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,237.1082|215.1263|201.1109|151.0727|139.0735,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Tri-demethoxymethyl, demethylation",53965793,HMMM TP245,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",10.1016/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>[Tri-demethoxymethyl, demethylation]>COCN(COC)C1=NC(=NC(=N1)N(CO))N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,267.1181|245.136|237.1073|205.0806|165.0883|151.0726,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Tri-demethoxymethyl, demethylation, oxidation",,HMMM TP243,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",10.1016/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>[Tri-demethoxymethyl, demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(C=O))N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,265.1035|243.1208|211.0938|181.0839|167.0676|153.089|139.0729,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, tri-demethylation, oxidation",,HMMM TP325,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",10.1016/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>[Demethoxymethyl, tri-demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(CO)CO)N(C=O)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,325.1223|277.102|255.1201|179.067,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Penta-demethoxymethyl,77943,Methoxymethylmelamine,COCNC1=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]>COCNC1=NC(=NC(=N1)N)N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,171.0994|139.0728,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Hexa-demethoxymethyl,7955,Melamine,NC1=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>[Hexa-demethoxymethyl]>NC1=NC(=NC(=N1)N)N,1,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,127.0733|85.0517,,
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,,
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