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)
Abbreviation (eg. 12:0)
Ion
Sort by
List of precursor ions and intensities:
(tab or space delimited)


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
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