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Cyanidin-3-(sinapoyl)-triglucoside-5-glucoside
  Mrv2104 06072104232D

80 87  0  0  1  0            999 V2000
    9.8736   -8.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8736   -9.2202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4446   -8.3952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4446   -9.2202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5880   -9.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1590  -10.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943   -5.9202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2943   -6.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5798   -5.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8736  -11.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5880  -12.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6898   -1.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 10  9  1  0  0  0  0
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 22 20  1  0  0  0  0
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 33 26  1  0  0  0  0
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 34 33  2  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 38 36  2  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
 32 35  1  0  0  0  0
 40 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 34 44  1  0  0  0  0
 19 42  1  1  0  0  0
 21 45  1  6  0  0  0
 23 46  1  1  0  0  0
 24 47  1  6  0  0  0
 22 48  1  1  0  0  0
 48 49  1  0  0  0  0
 13 44  1  1  0  0  0
 15 50  1  0  0  0  0
  3 18  1  1  0  0  0
  5 51  1  6  0  0  0
  6 52  1  1  0  0  0
  7 53  1  0  0  0  0
 54 52  1  1  0  0  0
 56 55  1  0  0  0  0
 54 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 54  1  0  0  0  0
 59 57  1  0  0  0  0
 59 58  1  0  0  0  0
 58 60  1  6  0  0  0
 59 61  1  1  0  0  0
 57 62  1  6  0  0  0
 56 63  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 66 68  2  0  0  0  0
 68 69  1  0  0  0  0
 72 71  1  0  0  0  0
 73 71  2  0  0  0  0
 70 72  2  0  0  0  0
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 72 77  1  0  0  0  0
 70 78  1  0  0  0  0
 78 79  1  0  0  0  0
 38 80  1  0  0  0  0
M  CHG  1  31   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
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 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
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 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 100 results

PHUB000497 Score: 1.0	Cyanidin 3-(sinapoyl)-triglucoside-5-glucoside precursor	C₅₀H₆₁O₃₀ Mono mass: 1141.324216984
PHUB000488 Score: 0.996	Cyanidin 3-(feruloyl)(sinapoyl)-diglucoside-5-glucoside precursor	C₅₄H₅₉O₂₈ Mono mass: 1155.31873768
PHUB000489 Score: 0.996	Cyanidin 3-(feruloyl)(sinapoyl)-triglucoside-5-glucoside precursor	C₆₀H₆₉O₃₃ Mono mass: 1317.371561102
PHUB000494 Score: 0.996	Cyanidin 3-(sinapoyl)(sinapoyl)-diglucoside-5-glucoside precursor	C₅₅H₆₁O₂₉ Mono mass: 1185.329302364
PHUB000492 Score: 0.996	Cyanidin 3-(feruloyl)-triglucosides-5-glucoside precursor	C₄₉H₅₉O₂₉ Mono mass: 1111.3136523
PHUB000486 Score: 0.992	Cyanidin 3-(feruloyl)(feruloyl)-diglucoside-5-glucoside precursor	C₅₃H₅₇O₂₇ Mono mass: 1125.308172996
PHUB000487 Score: 0.992	Cyanidin 3-(feruloyl)(feruloyl)-triglucoside-5-glucoside precursor	C₅₉H₆₇O₃₂ Mono mass: 1287.360996418
PHUB000495 Score: 0.98	Cyanidin 3-(sinapoyl)-diglucoside-5-glucoside precursor	C₄₄H₅₁O₂₅ Mono mass: 979.271393562
PHUB000490 Score: 0.976	Cyanidin 3-(feruloyl)-diglucoside-5-glucoside precursor	C₄₃H₄₉O₂₄ Mono mass: 949.260828878
PHUB000484 Score: 0.976	Cyanidin 3-(caffeoyl)(p-coumaroyl)-diglucoside-5-glucoside precursor	C₅₁H₅₃O₂₆ Mono mass: 1081.281958247
PHUB000485 Score: 0.976	Cyanidin 3-(caffeoyl)-diglucoside-5-glucoside precursor	C₄₂H₄₇O₂₄ Mono mass: 935.245178814
PHUB000496 Score: 0.968	Cyanidin 3-(sinapoyl)-glucoside-5-glucoside precursor	C₃₈H₄₁O₂₀ Mono mass: 817.21857014
PHUB000491 Score: 0.964	Cyanidin 3-(feruloyl)-glucoside-5-glucoside precursor	C₃₇H₃₉O₁₉ Mono mass: 787.208005456
PHUB000493 Score: 0.964	Cyanidin 3-(p-coumaroyl)-diglucoside-5-glucoside precursor	C₄₂H₄₇O₂₃ Mono mass: 919.250264194
PHUB000501 Score: 0.846	Cyanidin 3-O-diglucoside-5-O-glucoside precursor	C₃₃H₄₁O₂₁ Mono mass: 773.21348476
PHUB000700 Score: 0.843	Patuletin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside precursor	C₄₃H₄₈O₂₅ Mono mass: 964.248467046
PHUB000723 Score: 0.843	Spinacetin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside precursor	C₄₄H₅₀O₂₅ Mono mass: 978.26411711
PHUB000724 Score: 0.832	Spinacetin 3-O-(2''-p-coumaroylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside precursor	C₄₃H₄₈O₂₄ Mono mass: 948.253552426
PHUB000498 Score: 0.83	Cyanidin 3,5-O-diglucoside 20905-74-2 precursor	C₂₇H₃₁O₁₆ Mono mass: 611.160661338
PHUB000500 Score: 0.822	Cyanidin 3-O-diglucoside precursor	C₂₇H₃₁O₁₆ Mono mass: 611.160661338
PHUB000706 Score: 0.814	Quercetin 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside precursor	C₂₉H₃₂O₁₇ Mono mass: 652.16394957
PHUB000504 Score: 0.814	Cyanidin 3-O-rutinoside precursor	C₂₇H₃₁O₁₅ Mono mass: 595.165746718
PHUB000705 Score: 0.812	Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside precursor	C₃₀H₃₂O₂₀ Mono mass: 712.14869343
PHUB000502 Score: 0.806	Cyanidin 3-O-galactoside precursor	C₂₁H₂₁O₁₁ Mono mass: 449.107837916
PHUB000503 Score: 0.806	Cyanidin 3-O-glucoside 7084-24-4 precursor	C₂₁H₂₁O₁₁ Mono mass: 449.107837916
PHUB002650 Score: 0.806	Cyanidin-3-glucoside 7084-24-4 precursor	C₂₁H₂₁O₁₁ Mono mass: 449.107837916
PHUB000678 Score: 0.799	Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside precursor	C₂₉H₃₂O₁₆ Mono mass: 636.16903495
PHUB000707 Score: 0.796	Quercetin 3-O-acetyl-rhamnoside precursor	C₂₃H₂₂O₁₂ Mono mass: 490.111126148
PHUB000704 Score: 0.791	Quercetin 3-O-(6''-malonyl-glucoside) precursor	C₂₄H₂₂O₁₅ Mono mass: 550.095870008
PHUB000499 Score: 0.785	Cyanidin 3-O-arabinoside precursor	C₂₀H₁₉O₁₀ Mono mass: 419.097273232
PHUB000675 Score: 0.783	Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside precursor	C₃₄H₄₀O₂₁ Mono mass: 784.206208308