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Mrv2104 06072104342D

11 11  0  0  0  0            999 V2000
10000.797610000.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.511810000.1207    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
10000.797610001.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4981 9998.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.743010000.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9979 9999.3453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.8229 9999.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.077810000.1299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.893410001.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.936010001.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.410410000.6149    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  4  1  1  0  0  0
  8  1  1  6  0  0  0
 11 10  1  0  0  0  0
 11  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
M  CHG  2   2  -1  11   1
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

PHUB001875 Score: 1.0		Betonicine precursor	C₇H₁₃NO₃ Mono mass: 159.089543283
PHUB000844 Score: 0.784		Proline betaine precursor biomarker	C₇H₁₃NO₂ Mono mass: 143.094628663