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Mrv2104 06072104242D

20 20  0  0  0  0            999 V2000
   -0.7897    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    0.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -0.4494    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
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  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 — 30 of approximately 34 results

PHUB000595 Score: 1.0	Coumaroyl malic acid (p-) precursor	C₁₃H₁₂O₇ Mono mass: 280.058302726
PHUB000596 Score: 0.982	Coumaroyl tartaric acid (p-) precursor	C₁₃H₁₂O₈ Mono mass: 296.053217346
PHUB000579 Score: 0.917	Caffeoyl tartaric acid precursor	C₁₃H₁₂O₉ Mono mass: 312.048131966
PHUB000580 Score: 0.917	Caftaric acid precursor	C₁₃H₁₂O₉ Mono mass: 312.048131966
PHUB000584 Score: 0.902	Chicoric acid precursor	C₂₂H₁₈O₁₂ Mono mass: 474.07982602
PHUB000611 Score: 0.859	Feruloyl tartaric acid precursor	C₁₄H₁₄O₉ Mono mass: 326.063782031
PHUB000514 Score: 0.794	1-O-Caffeoylquinic acid 928005-87-2 precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000545 Score: 0.791	4-p-Coumaroylquinic acid precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000598 Score: 0.791	Coumaroylquinic acid (p-) precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000534 Score: 0.788	3-p-Coumaroylquinic acid 1899-30-5 precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB000558 Score: 0.788	5-p-Coumaroylquinic acid precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB002562 Score: 0.788	3-O-p-Coumaroylquinic acid 1899-30-5 precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB002853 Score: 0.786	p-Coumaric acid glycerol ester precursor	C₁₂H₁₄O₅ Mono mass: 238.084123551
PHUB002635 Score: 0.783	1,4-O-Dicaffeoylquinic acid 1182-34-9 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000512 Score: 0.771	1,3-Dicaffeoylquinic acid 30964-13-7 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000513 Score: 0.771	1,5-Dicaffeoylquinic acid 30964-13-7 precursor metabolite	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000603 Score: 0.771	Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB001922 Score: 0.771	1,3-O-Dicaffeoylquinic acid 30964-13-7 precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000594 Score: 0.755	Coumaroyl glycolic acid (p-) precursor	C₁₁H₁₀O₅ Mono mass: 222.052823422
PHUB000537 Score: 0.745	4-O-Caffeoylquinic acid 905-99-7 precursor metabolite	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000528 Score: 0.743	3,5-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000530 Score: 0.743	3-O-Caffeoylquinic acid 327-97-9 precursor metabolite	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000585 Score: 0.743	5-O-Caffeoylquinic acid 906-33-2 precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB000625 Score: 0.743	Neochlorogenic acid precursor	C₁₆H₁₈O₉ Mono mass: 354.09508216
PHUB002607 Score: 0.733	Caffeoyl-glycerol metabolite	C₁₂H₁₄O₆ Mono mass: 254.079038171
PHUB002854 Score: 0.733	Caffeic acid glycerol ester precursor	C₁₂H₁₄O₆ Mono mass: 254.079038171
PHUB000525 Score: 0.732	3,4-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB000536 Score: 0.732	4,5-Dicaffeoylquinic acid precursor	C₂₅H₂₄O₁₂ Mono mass: 516.126776213
PHUB002460 Score: 0.732	Coumaroyl quinic acid precursor	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB002605 Score: 0.732	Dehydroxy-chlorogenic acid metabolite	C₁₆H₁₈O₈ Mono mass: 338.10016754
PHUB002511 Score: 0.712	3-O-Caffeoyl-1,5-quinide precursor	C₁₆H₁₆O₈ Mono mass: 336.084517475
PHUB000620 Score: 0.711	Isochlorogenic acid b precursor	C₂₆H₂₆O₁₁ Mono mass: 514.147511657
PHUB002471 Score: 0.707	4-Caffeoylquinic-1,5-lactone metabolite	C₁₆H₁₆O₈ Mono mass: 336.084517475
PHUB002512 Score: 0.707	4-O-Caffeoyl-1,5-quinide precursor	C₁₆H₁₆O₈ Mono mass: 336.084517475