490-46-0

表儿茶素(490-46-0)质谱(MS)

产品名称:表儿茶素

CAS:490-46-0

分子式:C15H14O6

分子量: 290.27

InChI:InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1

InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N

Smiles:[C@H]1(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C2C[C@H]1O

Mass

MS-NW-7454          
(-)-epicatechin
C15H14O6            (Mass of molecular ion:    290)

   Source Temperature: 200 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      17.0       5.0
      18.0      20.9
      27.0       3.2
      28.0       2.8
      29.0       1.8
      38.0       1.4
      39.0       6.2
      40.0       2.0
      41.0       3.1
      42.0       1.8
      43.0       4.7
      44.0       1.5
      50.0       2.0
      51.0       7.7
      52.0       3.6
      53.0       2.9
      54.0       1.0
      55.0       6.2
      63.0       2.8
      64.0       1.7
      65.0       3.5
      66.0       1.8
      67.0       2.1
      69.0      10.2
      76.0       1.2
      77.0       8.9
      78.0       2.7
      79.0       1.2
      80.0       1.6
      81.0       1.9
      84.0       1.1
      85.0       2.9
      93.0       1.3
      94.0       1.5
      95.0       2.1
      97.0       2.2
     105.0       2.2
     106.0       1.2
     107.0       3.0
     108.0       1.3
     109.0       1.0
     110.0       4.1
     111.0       2.9
     121.0       1.1
     122.0       1.8
     123.0      44.4
     124.0      17.8
     125.0       1.8
     126.0      13.1
     127.0       1.9
     136.0       4.0
     137.0       1.8
     138.0       1.8
     139.0     100.0
     140.0       8.6
     141.0       1.1
     150.0       2.3
     151.0       2.0
     152.0      43.4
     153.0       4.0
     163.0       3.2
     167.0       5.4
     168.0       1.1
     271.0       2.6
     272.0       3.9
     274.0       1.5
     290.0      24.9
     291.0       4.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₅ H₁₄ O₆	0.029 g : 0.5 ml DMSO-d₆
(-)-epicatechin

    Assign.     Shift(ppm)

      A     *1      9.05
      B     *1      8.84
      C     *1      8.74
      D     *1      8.66
      E             6.821
      F     *2      6.59
      G     *2      6.58
      J             5.821
      K             5.646
      L             4.66
      M             4.595
      N             3.928
      P     *3      2.604
      Q     *3      2.40

     Hz     ppm     Int.

   3616.03   9.048    971
   3531.80   8.838   1000
   3493.96   8.743    920
   3459.32   8.656    898
   2726.75   6.823    463
   2725.37   6.820    477
   2641.91   6.611    135
   2639.92   6.606     66
   2633.97   6.591    761
   2631.84   6.586    525
   2630.16   6.582    450
   2623.44   6.565     84
   2621.77   6.561     94
   2327.58   5.825    530
   2325.29   5.819    573
   2257.54   5.649    562
   2255.25   5.644    542
   1862.34   4.660    456
   1839.14   4.602    333
   1834.41   4.591    344
   1571.96   3.934    187
   1568.30   3.925    185
   1052.70   2.635    106
   1048.13   2.623    120
   1036.22   2.593    190
   1031.95   2.583    145
    955.35   2.391    142
    952.15   2.383    122

in DMSO-d6