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Mrv2104 06072104242D

22 22  0  0  0  0            999 V2000
 9999.268010000.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.982410000.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.696110000.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.411810000.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.696110001.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.125410000.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.408010000.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8390 9998.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.841110000.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.691510000.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4080 9999.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1204 9998.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.554810000.9570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10004.268410000.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.554810001.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.268410001.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.552810000.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.838410000.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.123810000.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1238 9999.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8383 9999.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5529 9999.7193    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 17  1  0  0  0  0
 19  7  1  0  0  0  0
 21  8  1  0  0  0  0
 20 11  1  0  0  0  0
M  CHG  1  13   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 — 6 of approximately 6 results

PHUB000639 Score: 1.0	Sinapine precursor	C₁₆H₂₄NO₅ Mono mass: 310.164899297
PHUB000638 Score: 0.79	Sinapic acid precursor metabolite	C₁₁H₁₂O₅ Mono mass: 224.068473486
PHUB000576 Score: 0.743	Caffeic acid ethyl ester precursor	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB000608 Score: 0.743	Ferulic acid 537-98-4 precursor metabolite	C₁₀H₁₀O₄ Mono mass: 194.057908802
PHUB000622 Score: 0.733	Isoferulic acid 537-73-5 metabolite	C₁₀H₁₀O₄ Mono mass: 194.057908802
PHUB000637 Score: 0.705	Sinapaldehyde 4206-58-0 precursor	C₁₁H₁₂O₄ Mono mass: 208.073558866