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Commit 29c1fd46 authored by Emma Schymanski's avatar Emma Schymanski
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added new CIDs 

... to CCS datasets
parent e07538ab
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annotations/CCS/CCS_datasets/S116_REFCCS_dataset.csv
+ 6
− 6
View file @ 29c1fd46
......@@ -95,7 +95,7 @@ Decabromobiphenyl (PBB 209),PBB 209,c1(c2c(c(c(c(c2Br)Br)Br)Br)Br)c(c(c(c(c1Br)B
"4'-Bromo-3,3',4,5-Tetrachlorobiphenyl",,c1cc(c(cc1c1cc(c(c(c1)Cl)Cl)Cl)Cl)Br,91362663,165.5,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",QFVZROUDMJHONX-UHFFFAOYSA-N,InChI=1S/C12H5BrCl4/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"4'-Bromo-2,3,3',4,5-Pentachlorobiphenyl",,c1cc(c(cc1c1cc(c(c(c1Cl)Cl)Cl)Cl)Cl)Br,101446694,169.6,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",PGKMQVRBAIEXHL-UHFFFAOYSA-N,InChI=1S/C12H4BrCl5/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"3,4-Dibromo-3',4'-Dichlorobiphenyl",,c1cc(c(cc1c1ccc(c(c1)Cl)Cl)Br)Br,53902031,161.3,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",HXTSQAGEJGCAOR-UHFFFAOYSA-N,InChI=1S/C12H6Br2Cl2/c13-9-3-1-7(5-10(9)14)8-2-4-11(15)12(16)6-8/h1-6H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"3,4-Dibromo-3',4',5'-Trichlorobiphenyl",,c1cc(c(cc1c1cc(c(c(c1)Cl)Cl)Cl)Br)Br,,167.9,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",PXRDXCVCSPLAIQ-UHFFFAOYSA-N,InChI=1S/C12H5Br2Cl3/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"3,4-Dibromo-3',4',5'-Trichlorobiphenyl",,c1cc(c(cc1c1cc(c(c(c1)Cl)Cl)Cl)Br)Br,171109136,167.9,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",PXRDXCVCSPLAIQ-UHFFFAOYSA-N,InChI=1S/C12H5Br2Cl3/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"3,4-Dichloro-3',4',5'-Tribromobiphenyl",,c1cc(c(cc1c1cc(c(c(c1)Br)Br)Br)Cl)Cl,91454407,169.8,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",CVRUSNSUIRKGBY-UHFFFAOYSA-N,InChI=1S/C12H5Br3Cl2/c13-8-3-7(4-9(14)12(8)15)6-1-2-10(16)11(17)5-6/h1-5H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"2,3,7,8-Tetrachlorodibenzo-p-dioxin",,c1c(c(cc2c1Oc1cc(c(cc1O2)Cl)Cl)Cl)Cl,15625,159.3,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",HGUFODBRKLSHSI-UHFFFAOYSA-N,InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"1,2,3,7,8-Pentachlorodibenzo-p-dioxin",,c1c(c(cc2c1Oc1cc(c(c(c1O2)Cl)Cl)Cl)Cl)Cl,38439,165.2,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",FSPZPQQWDODWAU-UHFFFAOYSA-N,InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
......@@ -145,9 +145,9 @@ Octachlorodibenzofuran,,c12c3c(c(c(c(c3oc2c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,38200,
"8-Bromo-2,3-Dichlorodibenzofuran",,c1cc2c(cc1Br)c1cc(c(cc1o2)Cl)Cl,86148010,151.9,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",OXZWQTYEIRTNRS-UHFFFAOYSA-N,InChI=1S/C12H5BrCl2O/c13-6-1-2-11-7(3-6)8-4-9(14)10(15)5-12(8)16-11/h1-5H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"8-Bromo-2,3,4-Trichlorodibenzofuran",,c1cc2c(cc1Br)c1cc(c(c(c1o2)Cl)Cl)Cl,175927,157.9,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",HSGAYFKTYSUSKW-UHFFFAOYSA-N,InChI=1S/C12H4BrCl3O/c13-5-1-2-9-6(3-5)7-4-8(14)10(15)11(16)12(7)17-9/h1-4H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"4-Bromo-2,3,7,8-Tetrachlorodibenzofuran",,c1c2c3cc(c(c(c3oc2cc(c1Cl)Cl)Br)Cl)Cl,153880,163.6,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",JVQVVDNPQHZSNJ-UHFFFAOYSA-N,InChI=1S/C12H3BrCl4O/c13-10-11(17)8(16)2-5-4-1-6(14)7(15)3-9(4)18-12(5)10/h1-3H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"1,2-Dibromo-7,8-Dichlorodibenzofuran",,c1cc2c(c3cc(c(cc3o2)Cl)Cl)c(c1Br)Br,,158,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",TUBWDYXLQQTKHJ-UHFFFAOYSA-N,InChI=1S/C12H4Br2Cl2O/c13-6-1-2-9-11(12(6)14)5-3-7(15)8(16)4-10(5)17-9/h1-4H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"2,3-Dibromo-7,8-Dichlorodibenzofuran",,c1c2c3cc(c(cc3oc2cc(c1Br)Br)Cl)Cl,,159.9,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",OTROGRSRJQMCEI-UHFFFAOYSA-N,InChI=1S/C12H4Br2Cl2O/c13-7-1-5-6-2-9(15)10(16)4-12(6)17-11(5)3-8(7)14/h1-4H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"1,3-Dibromo-2,7,8-Trichlorodibenzofuran",,c1c2c(cc(c1Cl)Cl)oc1cc(c(c(c21)Br)Cl)Br,,164,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",PPEKUOFMQYAHDM-UHFFFAOYSA-N,InChI=1S/C12H3Br2Cl3O/c13-5-2-9-10(11(14)12(5)17)4-1-6(15)7(16)3-8(4)18-9/h1-3H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"1,2-Dibromo-7,8-Dichlorodibenzofuran",,c1cc2c(c3cc(c(cc3o2)Cl)Cl)c(c1Br)Br,171109137,158,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",TUBWDYXLQQTKHJ-UHFFFAOYSA-N,InChI=1S/C12H4Br2Cl2O/c13-6-1-2-9-11(12(6)14)5-3-7(15)8(16)4-10(5)17-9/h1-4H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"2,3-Dibromo-7,8-Dichlorodibenzofuran",,c1c2c3cc(c(cc3oc2cc(c1Br)Br)Cl)Cl,171109138,159.9,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",OTROGRSRJQMCEI-UHFFFAOYSA-N,InChI=1S/C12H4Br2Cl2O/c13-7-1-5-6-2-9(15)10(16)4-12(6)17-11(5)3-8(7)14/h1-4H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"1,3-Dibromo-2,7,8-Trichlorodibenzofuran",,c1c2c(cc(c1Cl)Cl)oc1cc(c(c(c21)Br)Cl)Br,171109139,164,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",PPEKUOFMQYAHDM-UHFFFAOYSA-N,InChI=1S/C12H3Br2Cl3O/c13-5-2-9-10(11(14)12(5)17)4-1-6(15)7(16)3-8(4)18-9/h1-3H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
4-Bromodiphenyl ether,PBDE 3,c1ccc(cc1)Oc1ccc(cc1)Br,7565,142.5,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",JDUYPUMQALQRCN-UHFFFAOYSA-N,InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"2,4-Dibromodiphenyl ether",PBDE 7,c1ccc(cc1)Oc1ccc(cc1Br)Br,14942774,151.7,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",JMCIHKKTRDLVCO-UHFFFAOYSA-N,InChI=1S/C12H8Br2O/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"4,4'-Dibromodiphenyl ether",PBDE 15,c1cc(ccc1Br)Oc1ccc(cc1)Br,16305,154.5,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",YAWIAFUBXXPJMQ-UHFFFAOYSA-N,InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
......@@ -188,11 +188,11 @@ Octachlorodibenzofuran,,c12c3c(c(c(c(c3oc2c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,38200,
Octachloronaphthalene,PCN 75,c12c(c(c(c(c1Cl)Cl)Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl,16692,164,[M]+,"CCS Type: TIMS, Method: calibration with PAHs",DOI:10.1021/acs.analchem.3c03039,"HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594",RTNLUFLDZOAXIC-UHFFFAOYSA-N,InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
2-OH-CB77,,OC1=C(Cl)C(Cl)=CC=C1C1=CC=C(Cl)C(Cl)=C1,181731,158.5173,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",PMUPQKJUSIWQCV-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"4,2'-diOH-CB107",,OC1=C(Cl)C(Cl)=C(C=C1Cl)C1=CC=C(Cl)C(Cl)=C1O,165362774,168.091,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",DMLFWLGIBQQQAL-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"4,3'-diOH-CB107",,OC1=C(Cl)C(Cl)=CC(=C1)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1,,168.6433,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",LHDHVMJOLOWBCO-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"4,3'-diOH-CB107",,OC1=C(Cl)C(Cl)=CC(=C1)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1,171043083,168.6433,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",LHDHVMJOLOWBCO-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"4,3'-diOH-CB90",,OC1=C(Cl)C(=CC=C1Cl)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1,22178336,167.999,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",RRJQOLMSDRPHAT-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"4,4'-diOH-CB111",,OC1=C(Cl)C=C(C=C1Cl)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1,177914,169.1957,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",NNAIEYSCEDUOPN-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"4,4'-diOH-CB80",,OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(O)C(Cl)=C1,97032,163.8565,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",YCYDXOVJXVALHY-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"4,4'-diOH-CB83",,OC1=CC=C(C2=CC(Cl)=C(O)C(Cl)=C2)C(Cl)=C1Cl,,167.1705,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",MOBGEDVNICRFIP-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
"4,4'-diOH-CB83",,OC1=CC=C(C2=CC(Cl)=C(O)C(Cl)=C2)C(Cl)=C1Cl,171043084,167.1705,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",MOBGEDVNICRFIP-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
4'-OH-CB120,,OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl,181441,166.6181,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",QUUXIRZLTXYDLY-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
4'-OH-CB127,,OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1,125430,165.7896,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",FZCCRONMPSHDPF-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
4'-OH-CB159,,OC1=C(Cl)C=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,178005,170.3924,[M-H]-,CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix,,"EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (under review) Gas Phase Reactivity of Isomeric Hydroxylated Polychlorinated Biphenyls",PZAKBNHYWBSZAF-UHFFFAOYSA-N,,S116 | REFCCS | Collision Cross Section (CCS) Values from Literature,DOI:10.5281/zenodo.10932896
......
annotations/CCS/CCS_datasets/S116_REFCCS_substance.csv
+ 6
− 6
View file @ 29c1fd46
......@@ -95,7 +95,7 @@ Decabromobiphenyl (PBB 209),PBB 209,c1(c2c(c(c(c(c2Br)Br)Br)Br)Br)c(c(c(c(c1Br)B
"4'-Bromo-3,3',4,5-Tetrachlorobiphenyl",,c1cc(c(cc1c1cc(c(c(c1)Cl)Cl)Cl)Cl)Br,91362663,QFVZROUDMJHONX-UHFFFAOYSA-N
"4'-Bromo-2,3,3',4,5-Pentachlorobiphenyl",,c1cc(c(cc1c1cc(c(c(c1Cl)Cl)Cl)Cl)Cl)Br,101446694,PGKMQVRBAIEXHL-UHFFFAOYSA-N
"3,4-Dibromo-3',4'-Dichlorobiphenyl",,c1cc(c(cc1c1ccc(c(c1)Cl)Cl)Br)Br,53902031,HXTSQAGEJGCAOR-UHFFFAOYSA-N
"3,4-Dibromo-3',4',5'-Trichlorobiphenyl",,c1cc(c(cc1c1cc(c(c(c1)Cl)Cl)Cl)Br)Br,,PXRDXCVCSPLAIQ-UHFFFAOYSA-N
"3,4-Dibromo-3',4',5'-Trichlorobiphenyl",,c1cc(c(cc1c1cc(c(c(c1)Cl)Cl)Cl)Br)Br,171109136,PXRDXCVCSPLAIQ-UHFFFAOYSA-N
"3,4-Dichloro-3',4',5'-Tribromobiphenyl",,c1cc(c(cc1c1cc(c(c(c1)Br)Br)Br)Cl)Cl,91454407,CVRUSNSUIRKGBY-UHFFFAOYSA-N
"2,3,7,8-Tetrachlorodibenzo-p-dioxin",,c1c(c(cc2c1Oc1cc(c(cc1O2)Cl)Cl)Cl)Cl,15625,HGUFODBRKLSHSI-UHFFFAOYSA-N
"1,2,3,7,8-Pentachlorodibenzo-p-dioxin",,c1c(c(cc2c1Oc1cc(c(c(c1O2)Cl)Cl)Cl)Cl)Cl,38439,FSPZPQQWDODWAU-UHFFFAOYSA-N
......@@ -145,9 +145,9 @@ Octachlorodibenzofuran,,c12c3c(c(c(c(c3oc2c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,38200,
"8-Bromo-2,3-Dichlorodibenzofuran",,c1cc2c(cc1Br)c1cc(c(cc1o2)Cl)Cl,86148010,OXZWQTYEIRTNRS-UHFFFAOYSA-N
"8-Bromo-2,3,4-Trichlorodibenzofuran",,c1cc2c(cc1Br)c1cc(c(c(c1o2)Cl)Cl)Cl,175927,HSGAYFKTYSUSKW-UHFFFAOYSA-N
"4-Bromo-2,3,7,8-Tetrachlorodibenzofuran",,c1c2c3cc(c(c(c3oc2cc(c1Cl)Cl)Br)Cl)Cl,153880,JVQVVDNPQHZSNJ-UHFFFAOYSA-N
"1,2-Dibromo-7,8-Dichlorodibenzofuran",,c1cc2c(c3cc(c(cc3o2)Cl)Cl)c(c1Br)Br,,TUBWDYXLQQTKHJ-UHFFFAOYSA-N
"2,3-Dibromo-7,8-Dichlorodibenzofuran",,c1c2c3cc(c(cc3oc2cc(c1Br)Br)Cl)Cl,,OTROGRSRJQMCEI-UHFFFAOYSA-N
"1,3-Dibromo-2,7,8-Trichlorodibenzofuran",,c1c2c(cc(c1Cl)Cl)oc1cc(c(c(c21)Br)Cl)Br,,PPEKUOFMQYAHDM-UHFFFAOYSA-N
"1,2-Dibromo-7,8-Dichlorodibenzofuran",,c1cc2c(c3cc(c(cc3o2)Cl)Cl)c(c1Br)Br,171109137,TUBWDYXLQQTKHJ-UHFFFAOYSA-N
"2,3-Dibromo-7,8-Dichlorodibenzofuran",,c1c2c3cc(c(cc3oc2cc(c1Br)Br)Cl)Cl,171109138,OTROGRSRJQMCEI-UHFFFAOYSA-N
"1,3-Dibromo-2,7,8-Trichlorodibenzofuran",,c1c2c(cc(c1Cl)Cl)oc1cc(c(c(c21)Br)Cl)Br,171109139,PPEKUOFMQYAHDM-UHFFFAOYSA-N
4-Bromodiphenyl ether,PBDE 3,c1ccc(cc1)Oc1ccc(cc1)Br,7565,JDUYPUMQALQRCN-UHFFFAOYSA-N
"2,4-Dibromodiphenyl ether",PBDE 7,c1ccc(cc1)Oc1ccc(cc1Br)Br,14942774,JMCIHKKTRDLVCO-UHFFFAOYSA-N
"4,4'-Dibromodiphenyl ether",PBDE 15,c1cc(ccc1Br)Oc1ccc(cc1)Br,16305,YAWIAFUBXXPJMQ-UHFFFAOYSA-N
......@@ -188,11 +188,11 @@ Octachlorodibenzofuran,,c12c3c(c(c(c(c3oc2c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,38200,
Octachloronaphthalene,PCN 75,c12c(c(c(c(c1Cl)Cl)Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl,16692,RTNLUFLDZOAXIC-UHFFFAOYSA-N
2-OH-CB77,,OC1=C(Cl)C(Cl)=CC=C1C1=CC=C(Cl)C(Cl)=C1,181731,PMUPQKJUSIWQCV-UHFFFAOYSA-N
"4,2'-diOH-CB107",,OC1=C(Cl)C(Cl)=C(C=C1Cl)C1=CC=C(Cl)C(Cl)=C1O,165362774,DMLFWLGIBQQQAL-UHFFFAOYSA-N
"4,3'-diOH-CB107",,OC1=C(Cl)C(Cl)=CC(=C1)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1,,LHDHVMJOLOWBCO-UHFFFAOYSA-N
"4,3'-diOH-CB107",,OC1=C(Cl)C(Cl)=CC(=C1)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1,171043083,LHDHVMJOLOWBCO-UHFFFAOYSA-N
"4,3'-diOH-CB90",,OC1=C(Cl)C(=CC=C1Cl)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1,22178336,RRJQOLMSDRPHAT-UHFFFAOYSA-N
"4,4'-diOH-CB111",,OC1=C(Cl)C=C(C=C1Cl)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1,177914,NNAIEYSCEDUOPN-UHFFFAOYSA-N
"4,4'-diOH-CB80",,OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(O)C(Cl)=C1,97032,YCYDXOVJXVALHY-UHFFFAOYSA-N
"4,4'-diOH-CB83",,OC1=CC=C(C2=CC(Cl)=C(O)C(Cl)=C2)C(Cl)=C1Cl,,MOBGEDVNICRFIP-UHFFFAOYSA-N
"4,4'-diOH-CB83",,OC1=CC=C(C2=CC(Cl)=C(O)C(Cl)=C2)C(Cl)=C1Cl,171043084,MOBGEDVNICRFIP-UHFFFAOYSA-N
4'-OH-CB120,,OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl,181441,QUUXIRZLTXYDLY-UHFFFAOYSA-N
4'-OH-CB127,,OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1,125430,FZCCRONMPSHDPF-UHFFFAOYSA-N
4'-OH-CB159,,OC1=C(Cl)C=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,178005,PZAKBNHYWBSZAF-UHFFFAOYSA-N
......
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