Mass Spectrometry

Show Possible Cholesteryl ester Structures (based on computationally generated structures)

Enter a tab or space delimited list of m/z and intensity values of precursor ions and specify the intensity threshold (cutoff) and ion type:

Intensity Threshold Mass Tolerance (+/- m/z) +/- 1.0 m/z +/- 0.5 m/z +/- 0.2 m/z +/- 0.1 m/z +/- 0.05 m/z +/- 0.01 m/z +/- 0.005 m/z +/- 0.001 m/z +/- 0.0005 m/z Abbreviation (eg. 12:0) Ion [M+Ag]+ [M+NH4]+ [M+H]+ [M+K]+ [M+Na]+ [M-H]- [M.Cl]- M(neutral) Sort by Exact Mass Abbreviation Molecular Formula Delta

List of precursor ions and intensities: (tab or space delimited) 771.4345 23654 779.4895 18331 787.4013 9627 859.3777 15432 875.3667 8603

Computational fatty acid rules:
Chain:C10 to C30 (even chains only)
Double bonds: 0 to 6
Rings: 0 to 1
Hydroxyl groups: 0 to 4
Hydroperoxy groups: 0 to 2
Epidioxy groups: 0 to 2
Keto (oxo) groups: 0 to 2
Epoxide groups: 0 to 2
Hydrogen/carbon ratio must be >=1
Carbon/oxygen ratio must be >=2

Examples of generic abbreviations:
(Ke= ketone; Ep=epoxy; OOH=hydroperoxy; OO=epidoxy; My=methylene; Me=methyl; OH=hydroxy; Et=ethyl; cyclo=ring-containing; NH2=amino)

21:0
19:0(Me2)
20:0(Me)
18:1(OOH,Ep)
18:2(OH3)
20:0(OH)
18:1(OH3)
22:5
20:4(Ke,OH)-cyclo
20:5(Ep,OH)
18:0(OH3)
22:4