[KeaneKent]

1. The problem statement, all variables and given/known data

I have to use mass spectometry to find out what chemical compound this is based on the positions and relative abundances of the peaks used in identifying it.

mass/charge (amu/e-) (1st column) --->Relative Abundance (2nd column)
14--->0.7
25--->2.5
26--->10
27--->20.3
28--->6.1
32--->1.5
35--->4.6
36--->1.8
37--->1.5
38--->0.6
47--->2.5
48--->3
49--->20.2
50--->1.4
51--->6.6
59--->0.8
60--->4
61--->12.7
62--->100
63--->13.9
64--->33
65--->3.1
98--->8.2
100--->5.2
102--->0.9

Molar Mass of Cl=35,37

3. The attempt at a solution

I know that this compound contains carbon, hydrogen, and probably oxygen (not sure though). It also contains chlorine because the molecular ion peak is at 98 and there's another small peak two amy/electric charges ahead at M+2=100. There's also a small peak at 35 and 37 which is the molar mass of chlorine. There isn't any sulfur or nitrogen in the compound. I don't know what the possible formulas would be for a compound that could add up to 98 or 100. Also, I hear that there's a book or reference which gives all the chemical formulas possible at a given mass/charge therefore it would give all the possible formulas for a peak at 50 or 51 or 63 or 65 etc.


I can tell where it has peaks, etc and I've already graphed it on excel. The only problem is knowing all final possible compounds. I know that the final compound must have a mm of 98;100 but I don't know what compounds can contain Cl, H, O, and C and also form a mm of 98. I found one of them to be C1H3O3Cl but the hydroxide fragments (OH) from this don't show any peak at 17 which OH fragments are supposed to. So I need the possible compounds with a 98 MM, I know there are sites that provide this but I can't find them. Once I have alist, I use fragmentation to figure out which one it is.

[KeaneKent]

Problem is that the next closest peak below 98 is at 65. Isn't there any mass spectometry reference book which is in the form of a website?

Also, is it likely that one of the fragments is at 62 because it has an intensity of 100?