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Mrv2104 10102321042D

18 18  0  0  0  0            999 V2000
    1.6875    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    1.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    2.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -1.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.3969    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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  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 — 27 of approximately 27 results

PHUB002607 Score: 1.0	Caffeoyl-glycerol metabolite	C₁₂H₁₄O₆ Mono mass: 254.079038171
PHUB002854 Score: 1.0	Caffeic acid glycerol ester precursor	C₁₂H₁₄O₆ Mono mass: 254.079038171
PHUB002853 Score: 0.918	p-Coumaric acid glycerol ester precursor	C₁₂H₁₄O₅ Mono mass: 238.084123551
PHUB000579 Score: 0.817	Caffeoyl tartaric acid precursor	C₁₃H₁₂O₉ Mono mass: 312.048131966
PHUB000580 Score: 0.817	Caftaric acid precursor	C₁₃H₁₂O₉ Mono mass: 312.048131966
PHUB000584 Score: 0.803	Chicoric acid precursor	C₂₂H₁₈O₁₂ Mono mass: 474.07982602
PHUB000576 Score: 0.796	Caffeic acid ethyl ester precursor	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB000629 Score: 0.78	Phenethyl caffeate precursor	C₁₇H₁₆O₄ Mono mass: 284.104858995
PHUB000611 Score: 0.766	Feruloyl tartaric acid precursor	C₁₄H₁₄O₉ Mono mass: 326.063782031
PHUB000630 Score: 0.762	Prenyl caffeate precursor	C₁₄H₁₆O₄ Mono mass: 248.104858995
PHUB000596 Score: 0.75	Coumaroyl tartaric acid (p-) precursor	C₁₃H₁₂O₈ Mono mass: 296.053217346
PHUB000620 Score: 0.737	Isochlorogenic acid b precursor	C₂₆H₂₆O₁₁ Mono mass: 514.147511657
PHUB000595 Score: 0.733	Coumaroyl malic acid (p-) precursor	C₁₃H₁₂O₇ Mono mass: 280.058302726
PHUB000537 Score: 0.733	4-O-Caffeoylquinic acid 905-99-7 precursor metabolite	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000528 Score: 0.731	3,5-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000530 Score: 0.731	3-O-Caffeoylquinic acid 327-97-9 precursor metabolite	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000585 Score: 0.731	5-O-Caffeoylquinic acid 906-33-2 precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000625 Score: 0.731	Neochlorogenic acid precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000594 Score: 0.724	Coumaroyl glycolic acid (p-) precursor	C₁₁H₁₀O₅ Mono mass: 222.052823422
PHUB000525 Score: 0.721	3,4-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000536 Score: 0.721	4,5-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB002635 Score: 0.721	1,4-O-Dicaffeoylquinic acid 1182-34-9 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000592 Score: 0.714	Coumaric acid ethyl ester (p-) precursor	C₁₁H₁₂O₃ Mono mass: 192.078644246
PHUB000512 Score: 0.71	1,3-Dicaffeoylquinic acid 30964-13-7 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000513 Score: 0.71	1,5-Dicaffeoylquinic acid 30964-13-7 precursor metabolite	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000603 Score: 0.71	Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB001922 Score: 0.71	1,3-O-Dicaffeoylquinic acid 30964-13-7 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000514 Score: 0.706	1-O-Caffeoylquinic acid 928005-87-2 precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000574 Score: 0.704	Caffeic acid 331-39-5 precursor metabolite	C₉H₈O₄ Mono mass: 180.042258738
PHUB002511 Score: 0.7	3-O-Caffeoyl-1,5-quinide precursor	C₁₆H₁₆O₈ Mono mass: 336.084517475