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Aurasperone D
  Mrv2104 06072104312D

41 46  0  0  0  0            999 V2000
   12.8983   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983   -8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -7.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -9.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3253   -8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0352   -7.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0423   -9.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7562   -9.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7487   -8.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4588   -7.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1764   -8.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1838   -9.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4736   -9.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0457  -10.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0336   -7.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6176   -7.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4515   -7.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614  -10.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3378  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3342  -10.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0510  -11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616  -11.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4795  -11.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583  -12.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7761  -13.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4847  -12.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2454  -13.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2148  -14.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5062  -14.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7869  -14.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9143  -12.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5170  -15.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1921  -11.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4756  -10.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6178  -10.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828   -9.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9031   -9.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029  -10.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1929  -10.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4669   -9.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
 15 19  2  0  0  0  0
 19 23  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 27  1  0  0  0  0
 26 25  1  0  0  0  0
 25 22  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
  5  6  1  0  0  0  0
 28 32  2  0  0  0  0
  8 15  1  0  0  0  0
 30 33  1  0  0  0  0
  6  7  2  0  0  0  0
 24 34  1  0  0  0  0
  7 16  1  0  0  0  0
 19 35  1  0  0  0  0
  7 10  1  0  0  0  0
 21 36  1  0  0  0  0
  3 17  1  0  0  0  0
  1 37  1  0  0  0  0
  9  8  1  0  0  0  0
 13 38  1  0  0  0  0
 11 18  2  0  0  0  0
 36 39  1  0  0  0  0
  8  5  2  0  0  0  0
 35 40  1  0  0  0  0
  5  4  1  0  0  0  0
 37 41  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 — 11 of approximately 11 results

PHUB001670 Score: 1.0	Aurasperone D precursor	C₃₁H₂₄O₁₀ Mono mass: 556.136946973
PHUB000647 Score: 0.716	3,7-Dimethylquercetin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000692 Score: 0.714	3-O-Methylgalangin precursor	C₁₆H₁₂O₅ Mono mass: 284.068473486
PHUB000659 Score: 0.711	Galangin 3,5,7-trimethyl ether precursor	C₁₈H₁₆O₅ Mono mass: 312.099773615
PHUB000910 Score: 0.71	Tricin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000671 Score: 0.708	Kaempferide precursor	C₁₆H₁₁O₆ Mono mass: 299.056111654
PHUB000655 Score: 0.707	Axillarin precursor	C₁₇H₁₄O₈ Mono mass: 346.068867411
PHUB000900 Score: 0.704	Nepetin precursor	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000862 Score: 0.702	Apigenin 7,4'-dimethyl ether precursor	C₁₇H₁₄O₅ Mono mass: 298.084123551
PHUB000890 Score: 0.702	Jaceosidin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000880 Score: 0.701	Diosmetin precursor	C₁₆H₁₂O₆ Mono mass: 300.063388106