Mol:PBX00008

 
 OpenBabel10130914012D 
 
 19 19  0  0  0  0  0  0  0  0999 V2000 
 1174.3208 -295.5875    0.0000 C   0  0  0  0  0 
  931.9622 -155.6617    0.0000 O   0  0  0  0  0 
 1416.6794 -155.6614    0.0000 O   0  0  0  0  0 
 1659.0381 -295.5872    0.0000 C   0  0  0  0  0 
 1901.3967 -155.6614    0.0000 C   0  0  0  0  0 
 2143.7554 -295.5870    0.0000 N   0  0  0  0  0 
 2003.8296 -537.9457    0.0000 C   0  0  0  0  0 
 2283.6812  -53.2284    0.0000 C   0  0  0  0  0 
 2386.1140 -435.5128    0.0000 C   0  0  0  0  0 
 1174.3208 -575.4390    0.0000 C   0  0  0  0  0 
  931.9622 -715.3649    0.0000 C   0  0  0  0  0 
 1174.3208-1135.1423    0.0000 C   0  0  0  0  0 
 1174.3208-1414.9939    0.0000 C   0  0  0  0  0 
  931.9620-1554.9198    0.0000 C   0  0  0  0  0 
  689.6035-1414.9939    0.0000 C   0  0  0  0  0 
  689.6035-1135.1423    0.0000 C   0  0  0  0  0 
  931.9622 -995.2165    0.0000 C   0  0  0  0  0 
  931.9622-1834.7715    0.0000 O   0  0  0  0  0 
  447.2448-1554.9198    0.0000 O   0  0  0  0  0 
  1  2  2  0  0  0 
  1  3  1  0  0  0 
  1 10  1  0  0  0 
  3  4  1  0  0  0 
  4  5  1  0  0  0 
  5  6  1  0  0  0 
  6  7  1  0  0  0 
  6  8  1  0  0  0 
  6  9  1  0  0  0 
 10 11  2  0  0  0 
 11 17  1  0  0  0 
 12 13  1  0  0  0 
 12 17  2  0  0  0 
 13 14  2  0  0  0 
 14 15  1  0  0  0 
 14 18  1  0  0  0 
 15 16  2  0  0  0 
 15 19  1  0  0  0 
 16 17  1  0  0  0 
M  CHG  1   6   1 
S  SKP  6 
NAME	Caffeoylcholine 
ID	PBX00008 
FORMULA	C14H20NO4 
EXACTMASS	266.139233133 
AVERAGEMASS	266.31294 
SMILES	O=C(OCCN(C)(C)C)C=Cc(c1)cc(O)c(O)c1 
M  END