I offer Jack Daniels/Gordon's/Blantons for good answer

December 01, 2014, 02:57:29 PM

Hi Guys
[attachment=0:1ne5lh95]XCMS3.jpg[/attachment:1ne5lh95]
I desperately need your help with my MSMS of one unknown compoud. None of databases bring me an answer, I cannot figure out the strucutre. I have pretty nice MS data in negative and positive ionization mode done on Orbitrap FT and IT.
I would need: the putative structure or smile(You can play with C, H, O, S, N, not K, Na, ecc
I can offer: Jack Daniels/ Gordon's/Blantons Straight/ any Vodka/ Barcelo Imperial or cell number....

Here we go with MS in NEG:
HR Full ScanNEG: 282.0482(100)[M-H]-; 283.0486(10.5); 284.0413(

; 78.9855 (12) [CH3O2S]-;
HR MS/MS2 282: 162.0226(100)[M-H-CH4SO2-C3H4]-; 153.0049(10); 202.0525(30)[M-H-CH4SO2]-; 194.0(20); 236.0(40); 263.2(40); 120.0690(15); 84.0460(15)[C4H6NO]-; 254.0(20); 78.9865(14) [CH3SO2]-
• IT MS/MS3 282-162: 84.0(100) [C4H6NO]-; 120.0(20); 162.0(10);
• IT MS/MS3 282-153: 78.9(100) [CH3SO2]-

AND in POS:
HR FullScan POS: 284.0602(100)[M+H]+; 285.0631(9.

; 286.0551(8.9); 242.0493 (30) [M+H-C2H2O]+; 306.0411 (20)[M+Na]+; 238.0543 (30), 329.12126 (30)
HR MS/MS2 284: 242.0502(100)[M+H-C2H2O]+; 238.0553(83.2)[M+H-CO-H2O]+; 266.0501(81.5)[M+H-H2O]+; 196.0441(10)[M+H-C2H2O-H2O-CO]+; 152.0302(40); 225.0235(30)[M+H-C2H2O-NH3]+; 74.0064(20)[C2H2O3]+; 84.0450(20); 130.0510(10); 88.0386(2.2);
•   IT MS/MS3 284-266: 238.0(100)[M+H-CO]+; 222.0 (20)[M+H-C2H4O]+; 196.0(20)[M+H-CO-COCH2]+;
•   IT MS/MS3 284-242: 225.0(100)[M+H-NH3]+; 196.0 (20)[M+H-NH3-CO-H2O]+; 153.0(10)
•   IT MS/MS3 284-238: 196.0 (100)[M+H-COCH2]+; 84.0(10); 116.0(10)
•   IT MS/MS3 284-130: 88.0(100)[M+H-COCH2]+; 84.0(30)[M+H-CO-H2O]+; 102.0(20); 112.0(20);

looking forward to get some answer!
Thank you

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Re: I offer Jack Daniels/Gordon's/Blantons for good answer

Reply #1 – June 08, 2018, 05:31:46 AM

Is this question still relevant? If so might give it a shot