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Mrv2104 06072104222D

36 39  0  0  0  0            999 V2000
   -1.3839   -1.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -3.2804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -4.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -2.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -2.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -4.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0984    0.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9319    1.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    2.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    3.1981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5881    3.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8429    2.2420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2909    1.6288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4839    1.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5459    0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529    0.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6499    2.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1401    3.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260    3.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
  7 12  2  0  0  0  0
  7 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 20  1  0  0  0  0
 23 19  1  0  0  0  0
 25 21  1  6  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 27 36  1  1  0  0  0
 28 35  1  6  0  0  0
 29 34  1  1  0  0  0
M  END

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(+)-Catechin
  Mrv1572001071604202D

21 23  0  0  1  0            999 V2000
    2.0414   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6125   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END

Results 1 — 2 of approximately 2 results

PHUB000412 Score: 1.0		2-decarboxy-neobetanin 852290-56-3 precursor metabolite	C₂₃H₂₆N₂O₁₁ Mono mass: 506.153659665
PHUB000419 Score: 0.984		2,17-didecarboxy-neobetanin 852290-55-2 precursor metabolite	C₂₂H₂₆N₂O₉ Mono mass: 462.163830425