MS/MS data Negative_Ion_Mode
FALSE
Isotope Data  
 
 
Mass Intensity Mass (optional) Intensity          
    Molecular Ion The intensities of the isotopes are required.  The masses are not used but can be entered.         Copyright 2013 MathSpec, Inc.                                     US patent no. 8344315    
    1st isotope  
    Precursor Ion must be greatest mass  & present with an intensity > 2% 2nd isotope      
    3rd isotope      
    4th isotope      
         
                 
      Element Maxima (Optional)        
Multiple MS/MS spectral lists for the same compound can be entered.  For example, combining data acquired at three different collision energies or an MSn spectral list.  The mass-intensity pairs do not have to be in any order.  One row must have the precursor mass with an intensity of > 2%.  Duplicate masses are not a problem.  Do not mix positive and negative ion data.  All data must be accurate mass data.   Element Maximum     There are two icons near the top left after "Add-Ins" is selected.  The one on the right that looks like a spectrum will open the DataInput sheet.  The other one (on the left) will open a listing of some common "Delta" masses.
  C   Element maxima are not needed.  However, setting some elements (e.g. Fluorine) = 0 can reduce the number of possible formulas and also speed up the analysis if that element is known to be absent.  
  H    
  N    
  O    
  S      
  P      
  F 0   Examples of three functions:                                                                 Mass("C2H6O") quotes are required.                                                                                                            RDE("C2H4")      quotes are required.      Mass(D36) where D36 is a cell with a formula -  no quotation marks needed in the cell formula;   returns mass.   Mass () can fill down and across.                                         RDE(E38) where E38 is a cell with a formula; returns ring and double bond equivalents.   RDE () can fill down and across.                                                                                                       Delta: Adds mass(es) in the yellow row of the partition sheet to the non-zero entries in the column below.
  Cl    
  Br      
             
      Parameters    
         
          It is important to determine your mass accuracy with a known compound such as Leucine Enkephalin.  Error windows should then be set slightly wider for unknowns.  
      Error Window (millidaltons)
3
 
         
         
           
       
 
 
      Max % Isotope Ratio Error(abs) 4      
             
               
                 
        0 Subfragments were ranked according to how frequently each occurs.  Lower numbers are less restrictive on possible formulas.      
      Formula Restriction 1      
      2      
        3      
               
               
               
                 
    The bottom left corner has a progress indicator during the analysis.  Analysis time increases with MW.
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
                 
             
             
             
     
     
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
C2 C6O4S  
C2 C6O4S  
C2O C6O4  
C2O2SP C8O6SP C2O2SP 0 C2H5 C6H8O4S C2H6O2SP 0 2 3
C3O2 C7O5S2P C2O2SP 0 C2H5 C6H8O4S C2H6O2SP 0 2 3
C4O2 O C2O2S2P 0 C2H5 C6H8O4 C2H6O2S2P 0 2 3
CO C6O5S2P S 0 C2H5 C8H14O6SP S 0 2 3
S C6O6S2P CO 0 C2H5 C7H11O5S2P CH3O 0 2 3
C4O4S2P C8O5S2P 0 C2H5 O C8H14O5S2P 0 2 3
CO2 C2O 0 C2H5 C6H9O5S2P C2H5O 0 2 3
C5O4S2P C2 0 C2H5 C6H9O6S2P C2H5 0 2 3
C2O2 C4O2 0 C2H5 C4H7O4S2P C4H7O2 0 2 3
C6O4 C7O4S2P 0 C2H5 CO2 C7H14O4S2P 0 2 3
C6O4S C3O2 0 C2H5 C5H9O4S2P C3H5O2 0 2 3
C6O4S C6O4S2P 0 C2H5 C2H2O2 C6H12O4S2P 0 2 3
O S C2O2SP C2H5 C6H8O4 S C2O2SP 2 4
C4O3S C2O2P S C2H5 C6H8O4S C2H6O2P S 2 4
C4O4S COSP CO C2H5 C6H8O4S CH3OSP CO 2 4
C2O2S C6O3S C2O2SP C2H5 O C6H8O3S C2O2SP 2 4
CO2 C2O C2O2SP C2H5 C4H3O3S C2H5O C2O2SP 3 4
C3O2S C2 C2O2SP C2H5 C4H3O4S C2H5 C2O2SP 3 4
C2O2 C4O2 C2O2SP C2H5 C2HO2S C4H7O2 C2O2SP 3 4
C6O4 C5O2S C2O2SP C2H5 CO2 C5H8O2S C2O2SP 2 4
C6O4 C3O2 C2O2SP C2H5 C3H3O2S C3H5O2 C2O2SP 3 4
O C4O2S C2O2SP C2H5 C2H2O2 C4H6O2S C2O2SP 2 4
C4O3 C2O2SP S C2H5 C6H8O4 C2H6O2SP S 2 4
C4O4 COS2P CO C2H5 C6H8O4 CH3OS2P CO 2 4
C2O2 C6O3 C2O2S2P C2H5 O C6H8O3 C2O2S2P 2 4
CO2 C2O C2O2S2P C2H5 C4H3O3 C2H5O C2O2S2P 3 4
C3O2 C2 C2O2S2P C2H5 C4H3O4 C2H5 C2O2S2P 3 4
C2O2 C4O2 C2O2S2P C2H5 C2HO2 C4H7O2 C2O2S2P 3 4
C7O5SP C5O2 C2O2S2P C2H5 CO2 C5H8O2 C2O2S2P 2 4
O C3O2 C2O2S2P C2H5 C3H3O2 C3H5O2 C2O2S2P 3 4
C6O5SP C4O2 C2O2S2P C2H5 C2H2O2 C4H6O2 C2O2S2P 2 4
C6O6SP CO S C2H5 C7H11O5SP CH3O S 3 4
C4O4SP C8O5SP S C2H5 O C8H14O5SP S 2 4
CO2 S C2O C2H5 C6H9O5SP S C2O 3 4
C5O4SP C2 S C2H5 C6H9O6SP C2H5 S 3 4
C2O2 S C4O2 C2H5 C4H7O4SP S C4O2 3 4
C6O4S2P C7O4SP S C2H5 CO2 C7H14O4SP S 2 4
O S C3O2 C2H5 C5H9O4SP S C3O2 3 4
C5O4S2P C6O4SP S C2H5 C2H2O2 C6H12O4SP S 2 4
C5O5S2P CO CO C2H5 C6H8O4S2P CH3O CO 3 4
C3O3S2P C7O4S2P CO C2H5 O C7H11O4S2P CO 2 4
CO2 CO C2O C2H5 C5H6O4S2P CH3O C2O 3 4
C4O3S2P C2 CO C2H5 C5H6O5S2P C2H5 CO 3 4
C2O2 CO C4O2 C2H5 C3H4O3S2P CH3O C4O2 3 4
O C6O3S2P CO C2H5 CO2 C6H11O3S2P CO 2 4
C6O5S2P CO C3O2 C2H5 C4H6O3S2P CH3O C3O2 3 4
O C5O3S2P CO C2H5 C2H2O2 C5H9O3S2P CO 2 4
O C6O4S2P C2O C2H5 O C6H9O4S2P C2O 2 4
O O C2 C2H5 C6H9O5S2P O C2 2 4
C2O2 C4O3S2P C4O2 C2H5 O C4H7O3S2P C4O2 2 4
C5O4S2P CO C7O4S2P C2H5 O CO C7O4S2P 2 4
CO2 C5O3S2P C3O2 C2H5 O C5H9O3S2P C3O2 2 4
O C4O3S2P C2O C2H5 C2H2O2 C4H7O3S2P C2O 2 4
C4O4S2P CO C2O C2H5 C5H9O4S2P CO C2O 2 4
C2O2 C5O3S2P C2O C2H5 CO2 C5H9O3S2P C2O 2 4
C5O4S2P C6O5S2P C2 C2H5 O C6H9O5S2P C2 2 4
CO2 C2O C2O C2H5 C4H7O4S2P C2H2O C2O 2 4
CO2 C4O4S2P C2 C2H5 C2H2O2 C4H7O4S2P C2 2 4
CO2 CO2 C2 C2H5 C5H9O4S2P CO2 C2 2 4
O C5O4S2P C2 C2H5 CO2 C5H9O4S2P C2 2 4
C2O2 C3O2S2P C4O2 C2H5 CO2 C3H7O2S2P C4O2 2 4
C6O3S C4O2S2P C3O2 C2H5 CO2 C4H9O2S2P C3O2 2 4
C6O3 C2O C6O4S2P C2H5 O C2H2O C6O4S2P 2 4
C6O4S2P C3O2S2P C3O2 C2H5 C2H2O2 C3H7O2S2P C3O2 2 4
C4O3S2P C2O2SP 0 C2H5O C6H8O3S C2H6O2SP 0 2 3
CO C2O2S2P 0 C2H5O C6H8O3 C2H6O2S2P 0 2 3
C5O3S2P C2O 0 C2H5O C6H9O4S2P C2H5O 0 2 3
C2O C4O2 0 C2H5O C4H7O3S2P C4H7O2 0 2 3
C6O3 C7O4S2P 0 C2H5O CO C7H14O4S2P 0 2 3
C4O2S C3O2 0 C2H5O C5H9O3S2P C3H5O2 0 2 3
C2OS C6O4S2P 0 C2H5O C2H2O C6H12O4S2P 0 2 3
CO S C2O2SP C2H5O C6H8O3 S C2O2SP 2 4
C3OS C2O C2O2SP C2H5O C4H3O2S C2H5O C2O2SP 3 4
C2O C4O2 C2O2SP C2H5O C2HOS C4H7O2 C2O2SP 3 4
C4O2 C5O2S C2O2SP C2H5O CO C5H8O2S C2O2SP 2 4
C2O C3O2 C2O2SP C2H5O C3H3OS C3H5O2 C2O2SP 3 4
CO C4O2S C2O2SP C2H5O C2H2O C4H6O2S C2O2SP 2 4
C3O C2O C2O2S2P C2H5O C4H3O2 C2H5O C2O2S2P 3 4
C2O C4O2 C2O2S2P C2H5O C2HO C4H7O2 C2O2S2P 3 4
C2O C5O2 C2O2S2P C2H5O CO C5H8O2 C2O2S2P 2 4
C5O3S2P C3O2 C2O2S2P C2H5O C3H3O C3H5O2 C2O2S2P 3 4
CO C4O2 C2O2S2P C2H5O C2H2O C4H6O2 C2O2S2P 2 4
CO C4O3S2P C2O C2H5O C2H2O C4H7O3S2P C2O 2 4
CO CO C2O C2H5O C5H9O3S2P CO C2O 2 4
C2O C5O3S2P C2O C2H5O CO C5H9O3S2P C2O 2 4
S C3O2S2P C4O2 C2H5O CO C3H7O2S2P C4O2 2 4
C5O2S C4O2S2P C3O2 C2H5O CO C4H9O2S2P C3O2 2 4
C5O2 C3O2S2P C3O2 C2H5O C2H2O C3H7O2S2P C3O2 2 4
C3O2S2P C8O4 0 C2H6O2SP S C8H13O4 0 2 3
C4O2S2P C2O2SP 0 C3H5O2 C5H8O2S C2H6O2SP 0 2 3
C5O2 C2O2S2P 0 C3H5O2 C5H8O2 C2H6O2S2P 0 2 3
CS C4O2 0 C3H5O2 C3H7O2S2P C4H7O2 0 2 3
C2S C3O2 0 C3H5O2 C4H9O2S2P C3H5O2 0 2 3
C2 S C2O2SP C3H5O2 C5H8O2 S C2O2SP 2 4
C4O2S C4O2 C2O2SP C3H5O2 CHS C4H7O2 C2O2SP 3 4
C4O2 C3O2 C2O2SP C3H5O2 C2H3S C3H5O2 C2O2SP 3 4
C4O2 C3O2 C2O2S2P C3H5O2 C2H3 C3H5O2 C2O2S2P 3 4
COSP C2O2SP 0 C4H7O2 C4H6O2S C2H6O2SP 0 2 3
COS2P C2O2S2P 0 C4H7O2 C4H6O2 C2H6O2S2P 0 2 3
C9O5SP S C2O2SP C4H7O2 C4H6O2 S C2O2SP 2 4
C8O4S2P C8O4S 0 CH3O CH3OSP C8H13O4S 0 2 3
C7O4S2P C8O4 0 CH3O CH3OS2P C8H13O4 0 2 3
C5O3S2P S 0 CH3O C9H16O5SP S 0 2 3
C6O3S2P CO 0 CH3O C8H13O4S2P CH3O 0 2 3
COSP C2O 0 CH3O C7H11O4S2P C2H5O 0 2 3
COP C4O2 0 CH3O C5H9O3S2P C4H7O2 0 2 3
SP C3O2 0 CH3O C6H11O3S2P C3H5O2 0 2 3
COSP S C8O4 CH3O CH3OSP S C8O4 2 4
COSP S C8O4S CH3O CH3OP S C8O4S 3 4
COSP CO C8O4S CH3O SP CH3O C8O4S 3 4
COSP C6O3S C2O CH3O CH3OSP C6H8O3S C2O 2 4
S2P C4O2S C4O2 CH3O CH3OSP C4H6O2S C4O2 2 4
COS2P C5O2S C3O2 CH3O CH3OSP C5H8O2S C3O2 2 4
COS2P S C8O4 CH3O CH3OSP S C8O4 3 4
COS2P CO C8O4 CH3O S2P CH3O C8O4 3 4
C8O4SP C6O3 C2O CH3O CH3OS2P C6H8O3 C2O 2 4
C7O4SP C4O2 C4O2 CH3O CH3OS2P C4H6O2 C4O2 2 4
C5O3SP C5O2 C3O2 CH3O CH3OS2P C5H8O2 C3O2 2 4
C6O3SP CO S CH3O C8H13O4SP CH3O S 3 4
C6O3S2P S C2O CH3O C7H11O4SP S C2O 3 4
C4O2S2P S C4O2 CH3O C5H9O3SP S C4O2 3 4
C5O2S2P S C3O2 CH3O C6H11O3SP S C3O2 3 4
C5O3S2P CO C2O CH3O C6H8O3S2P CH3O C2O 3 4
C3O2S2P CO C4O2 CH3O C4H6O2S2P CH3O C4O2 3 4
C6O3S2P CO C3O2 CH3O C5H8O2S2P CH3O C3O2 3 4
C4O2S2P C2O C2O CH3O C5H6O3S2P C2H5O C2O 3 4
C5O3S2P C2O C4O2 CH3O C3H4O2S2P C2H5O C4O2 3 4
C2OS2P CO C2O CH3O C6H11O3S2P CO C2O 2 4
C3OS2P C2O C3O2 CH3O C4H6O2S2P C2H5O C3O2 3 4
C2O2P C2O C2O CH3O C5H9O3S2P C2H2O C2O 2 4
C2O2SP C3O2 C4O2 CH3O C2H4OS2P C3H5O2 C4O2 3 4
C8O5SP C3O2 C3O2 CH3O C3H6OS2P C3H5O2 C3O2 3 4
C6O4SP C8O4S 0 S C2H6O2P C8H13O4S 0 2 3
C7O4SP C8O4 0 S C2H6O2SP C8H13O4 0 2 3
C2O2P C2O 0 S C8H14O5SP C2H5O 0 2 3
C2O2P C4O2 0 S C6H12O4SP C4H7O2 0 2 3
C2O2P C3O2 0 S C7H14O4SP C3H5O2 0 2 3
C2O2P S C8O4 S C2H6O2P S C8O4 2 4
C2O2SP C6O3S C2O S C2H6O2P C6H8O3S C2O 2 4
C2O2SP C4O2S C4O2 S C2H6O2P C4H6O2S C4O2 2 4
C2O2SP C5O2S C3O2 S C2H6O2P C5H8O2S C3O2 2 4
C6O4SP C6O3 C2O S C2H6O2SP C6H8O3 C2O 2 4
C4O3SP C4O2 C4O2 S C2H6O2SP C4H6O2 C4O2 2 4
C7O4SP C5O2 C3O2 S C2H6O2SP C5H8O2 C3O2 2 4
C5O3SP C2O C2O S C6H9O4SP C2H5O C2O 3 4
C6O4SP C2O C4O2 S C4H7O3SP C2H5O C4O2 3 4
C3O2SP CO C2O S C7H14O4SP CO C2O 2 4
C4O2SP C2O C3O2 S C5H9O3SP C2H5O C3O2 3 4
C2O C2O S C6H12O4SP C2H2O C2O 2 4
C3O2 C4O2 S C3H7O2SP C3H5O2 C4O2 3 4
C3O2 C3O2 S C4H9O2SP C3H5O2 C3O2 3 4