477-90-7

巖白菜素(477-90-7)質(zhì)譜(MS)

產(chǎn)品名稱:巖白菜素

分子式:C14H16O9

分子量: 328.27

InChI:InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1

InChIKey: YWJXCIXBAKGUKZ-HJJNZUOJSA-N

Smiles:[C@@]12([H])[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])C1=C(O)C(OC)=C(O)C=C1C(=O)O2

¹HNMR

IR1

IR2

Mass

MS-IW-6358          
(2R-(2alpha,3beta,4alpha,4aalpha,10bbeta))-3,4,8,10-tetrahydroxy-2-hydroxymethyl-9-methoxy-3,4,4a,10b-tetrahydropyrano(3,2-c)(2)benzopyran-6(2H)-one
C14H16O9 H2O        (Mass of molecular ion:    328)

   Source Temperature: 200 °C
   Sample Temperature: 250 °C
   Direct, 75 eV

      15.0       1.0
      18.0       3.4
      19.0       1.0
      27.0       1.4
      28.0      13.5
      29.0       2.7
      31.0       3.6
      39.0       2.5
      41.0       1.5
      43.0       4.9
      44.0       1.2
      45.0       3.3
      51.0       2.2
      52.0       1.3
      53.0       2.2
      55.0       2.0
      57.0       2.5
      60.0       1.0
      61.0      12.9
      63.0       1.3
      65.0       1.7
      66.0       1.1
      67.0       1.4
      68.0       1.1
      69.0       2.3
      71.0       1.3
      73.0       3.3
      77.0       1.3
      79.0       1.7
      80.0       1.1
      81.0       2.3
      85.0       2.2
      93.0       1.0
      95.0       1.3
     103.0       5.4
     108.0       1.5
     109.0       3.2
     121.0       1.2
     122.0       1.0
     123.0       1.6
     124.0       1.5
     125.0       1.4
     133.0       1.1
     134.0       1.2
     136.0       1.1
     137.0       2.8
     138.0       2.3
     149.0       1.5
     150.0       2.9
     151.0       7.2
     152.0      12.1
     153.0       2.9
     162.0       3.9
     163.0       1.3
     165.0       4.9
     166.0       2.6
     167.0       3.8
     168.0       1.0
     177.0       2.2
     178.0       2.2
     179.0      14.4
     180.0      16.0
     181.0       5.1
     190.0       9.2
     191.0       2.3
     193.0       4.5
     194.0       4.6
     195.0      10.7
     196.0       3.1
     197.0       1.5
     206.0       1.6
     207.0       5.5
     208.0     100.0
     209.0      21.9
     210.0       3.5
     211.0       2.3
     221.0       2.9
     222.0       2.5
     224.0       2.3
     225.0       1.3
     232.0       1.0
     237.0       2.8
     238.0       1.1
     250.0       3.3
     279.0       1.2
     328.0      27.2
     329.0       5.0