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Sinapinic acid
  Mrv2104 06072104302D

28 29  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17  9  1  1  0  0  0
 19 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  1  0  0  0
 22 24  1  6  0  0  0
 18 25  1  1  0  0  0
 19 26  1  6  0  0  0
 23 27  2  0  0  0  0
 23 28  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 — 30 of approximately 76 results

PHUB001430 Score: 1.0	Sinapic acid O-glucuronide metabolite	C₁₇H₂₀O₁₁ Mono mass: 400.100561464
PHUB002476 Score: 0.884	5-Feruloylquinic acid-4'-glucuronide metabolite	C₂₃H₂₈O₁₅ Mono mass: 544.142820202
PHUB000508 Score: 0.871	1,2,2'-Trisinapoylgentiobiose precursor	C₄₅H₅₂O₂₃ Mono mass: 960.289937934
PHUB000510 Score: 0.871	1,2'-Disinapoyl-2-feruloylgentiobiose precursor	C₄₄H₅₀O₂₂ Mono mass: 930.27937325
PHUB000511 Score: 0.871	1,2-Disinapoylgentiobiose precursor	C₃₄H₄₂O₁₉ Mono mass: 754.232029132
PHUB000515 Score: 0.871	1-Sinapoyl-2,2'-diferuloylgentiobiose precursor	C₄₃H₄₈O₂₁ Mono mass: 900.268808566
PHUB000516 Score: 0.871	1-Sinapoyl-2-feruloylgentiobiose precursor	C₃₃H₄₀O₁₈ Mono mass: 724.221464448
PHUB000507 Score: 0.848	1,2,2'-Triferuloylgentiobiose precursor	C₄₂H₄₆O₂₀ Mono mass: 870.258243881
PHUB000509 Score: 0.848	1,2-Diferuloylgentiobiose precursor	C₃₂H₃₈O₁₇ Mono mass: 694.210899764
PHUB000578 Score: 0.826	Caffeoyl glucose precursor	C₁₅H₁₈O₉ Mono mass: 342.09508216
PHUB000593 Score: 0.779	Coumaroyl glucose (p-) precursor	C₁₅H₁₈O₈ Mono mass: 326.10016754
PHUB000610 Score: 0.774	Feruloyl glucose precursor	C₁₆H₂₀O₉ Mono mass: 356.110732224
PHUB000535 Score: 0.767	3-Sinapoylquinic acid precursor	C₁₈H₂₂O₁₀ Mono mass: 398.121296908
PHUB000562 Score: 0.767	5-Sinapoylquinic acid precursor	C₁₈H₂₂O₁₀ Mono mass: 398.121296908
PHUB000546 Score: 0.758	4-Sinapoylquinic acid precursor	C₁₈H₂₂O₁₀ Mono mass: 398.121296908
PHUB001170 Score: 0.754	Ferulic acid-4'-O-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB001917 Score: 0.753	caffeic acid-4'-O-glucuronide metabolite	C₁₅H₁₆O₁₀ Mono mass: 356.074346715
PHUB001916 Score: 0.75	caffeic acid-3'-O-glucuronide metabolite	C₁₅H₁₆O₁₀ Mono mass: 356.074346715
PHUB001432 Score: 0.746	Isoferulic acid-3'-O-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB001434 Score: 0.746	Dihydroisoferulic acid-3'-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB002709 Score: 0.746	Ferulic acid-3-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB000529 Score: 0.744	3,5-Diferuloylquinic acid precursor	C₂₇H₂₈O₁₂ Mono mass: 544.158076342
PHUB000531 Score: 0.744	3-Feruloylquinic acid 87099-72-7 precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB000550 Score: 0.744	5-Feruloylquinic acid precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB001194 Score: 0.737	Coumaric acid-3'-glucuronide metabolite	C₁₅H₁₆O₉ Mono mass: 340.079432095
PHUB000646 Score: 0.737	Verbascoside 61276-17-3 precursor	C₂₉H₃₆O₁₅ Mono mass: 624.205420459
PHUB000526 Score: 0.736	3,4-Diferuloylquinic acid precursor	C₂₇H₂₈O₁₂ Mono mass: 544.158076342
PHUB000541 Score: 0.736	4-Feruloylquinic acid precursor metabolite	C₁₇H₂₀O₉ Mono mass: 368.110732224
PHUB001514 Score: 0.731	Pterostilbene-glucuronide metabolite	C₂₂H₂₄O₉ Mono mass: 432.142032353
PHUB001520 Score: 0.729	Mono-hydroxylated pterostilbene glucuronide metabolite	C₂₂H₂₄O₁₀ Mono mass: 448.136946973
PHUB001517 Score: 0.725	Mono-demethylated pterostilbene glucuronide metabolite	C₂₁H₂₂O₉ Mono mass: 418.126382288
PHUB001198 Score: 0.724	Coumaric acid-4'-O-glucuronide metabolite	C₁₅H₁₆O₉ Mono mass: 340.079432095
PHUB001537 Score: 0.723	trans-deoxyrhapontin-5-O-β-d-glucuronide metabolite	C₂₇H₃₂O₁₄ Mono mass: 580.17920571