Mass Spec Vs 0.01

The applet below builds an UGRIC file (Universal GeneRalised Information for Chemistry) containing an MDLmol file and data useful for submitting a sample for mass spectrometry.

For instructions click here

Enter details:
Molecule Viewer:

Instructions:

Draw a structure within a molecule sketcher of your choice (ChemDraw, IsisDraw etc.).
Save the file as an MDLmol file (*.mol).
Open the mol file in a text editor.
Copy and Paste the contents of the file into the large window and fill in the details in the spaces provided. (use Control C and V to copy and paste)
Click "submit".
Alternatively copy and paste the file below:

Start copying from here

Experimental Molecule Title.

 26 26  0  0  0  0  0  0  0  0  0
    1.9637   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -3.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -0.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -1.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -4.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -3.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -5.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -3.9775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -1.1003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0173   -0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.4745    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3579   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -2.2245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  1  0  0
  2  3  1  0  1  0  0
  3  4  2  0  1  0  0
  4  5  1  0  1  0  0
  5  6  2  0  1  0  0
  1  6  1  0  1  0  0
  5  7  1  0  2  0  0
  7  8  2  0  2  0  0
  7  9  1  0  2  0  0
  9 10  1  0  2  0  0
  6 11  1  0  2  0  0
  1 12  1  0  2  0  0
  2 13  1  0  2  0  0
  3 14  1  0  2  0  0
  4 15  1  0  2  0  0
 15 16  3  0  2  0  0
 14 17  3  0  2  0  0
 13 18  3  0  2  0  0
 12 19  3  0  2  0  0
 11 20  3  0  2  0  0
 19 21  1  0  2  0  0
 21 22  1  6  2  0  0
 21 23  1  0  2  0  0
 21 24  1  1  2  0  0
 23 25  1  0  2  0  0
 23 26  1  0  2  0  0

Stop Copying

You should get an UGRIC file in the window and a representation of the molecule below.

Note - details such as the molecular weight, and formula have been calculated automatically.

Bugs

Only C, H N and O is supported at the moment - this will be fixed in an update.
Cut and Paste does not appear to work on the Macintosh.

Future work

JavaScript (or Perl) submission forms could be used to automatically place the molecule file in the window. For Perl submission form, see perl.html
A simple molecule sketcher could be written.

Daniel Chapman and Jonathan Goodman