Skip to content
Snippets Groups Projects
Commit 620b0d4c authored by Emma Schymanski's avatar Emma Schymanski
Browse files

Create CCS_Template_OH-PCBs_EP_ES.csv

parent 6a447c23
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
annotations/CCS/CCS_datasets/CCS_Template_OH-PCBs_EP_ES.csv 0 → 100644
+ 19
− 0
View file @ 620b0d4c
Name,Synonym,SMILES,PubChem_CID,CCS_A2,Adduct,Comment,Reference_ID,Reference,InChIKey
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
"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
"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
"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
"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
"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
"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
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
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
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
4'-OH-CB30,,OC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C=C1Cl,105036,155.8477,[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",LTQJFLVGNGVJCX-UHFFFAOYSA-N
4'-OH-CB35,,OC1=C(Cl)C=C(C=C1)C1=CC=C(Cl)C(Cl)=C1,180285,155.4795,[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",VQMNVNJOJQZHKW-UHFFFAOYSA-N
4'-OH-CB79,,OC1=C(Cl)C=C(C=C1Cl)C1=CC=C(Cl)C(Cl)=C1,119346,160.3584,[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",RQGVZEFZWFEKQR-UHFFFAOYSA-N
4-OH-CB107,,OC1=C(Cl)C(Cl)=C(C=C1Cl)C1=CC=C(Cl)C(Cl)=C1,177947,165.6976,[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",WGNCTWHUJUDFCH-UHFFFAOYSA-N
4-OH-CB108,,OC1=C(Cl)C=C(C=C1Cl)C1=CC=C(Cl)C(Cl)=C1Cl,177880,165.0532,[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",YICLFMBHTHJFHZ-UHFFFAOYSA-N
4-OH-CB130,,OC1=C(Cl)C(Cl)=C(C=C1Cl)C1=CC=C(Cl)C(Cl)=C1Cl,178004,170.2083,[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",GBRSRHQBVBUJCF-UHFFFAOYSA-N
4-OH-CB172,,OC1=C(Cl)C(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl,178006,175.5474,[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",NMAGXCAAKZMNOI-UHFFFAOYSA-N
4-OH-CB193,,OC1=C(Cl)C(Cl)=C(C2=CC(Cl)=C(Cl)C(Cl)=C2)C(Cl)=C1Cl,85729877,175.3633,[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",XWPUYUABMBCXOL-UHFFFAOYSA-N
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment