花生酸甲酯(1120-28-1)質(zhì)譜(MS)

產(chǎn)品名稱:花生酸甲酯

CAS:1120-28-1

分子式:C21H42O2

分子量: 326.56

InChI:InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3

InChIKey: QGBRLVONZXHAKJ-UHFFFAOYSA-N

Smiles:C(OC)(=O)CCCCCCCCCCCCCCCCCCC

Mass

MS-NW-2250          
methyl icosanoate
C21H42O2            (Mass of molecular ion:    326)

   Source Temperature: 280 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      14.0       1.2
      15.0       1.6
      17.0       2.7
      18.0      13.2
      27.0       2.7
      28.0       2.6
      29.0       7.1
      39.0       1.7
      41.0      15.9
      42.0       3.4
      43.0      25.7
      44.0       1.3
      54.0       1.3
      55.0      17.4
      56.0       4.1
      57.0      16.7
      58.0       1.0
      59.0       3.4
      67.0       2.4
      68.0       1.4
      69.0      11.4
      70.0       2.3
      71.0       7.0
      73.0       1.5
      74.0     100.0
      75.0      24.4
      76.0       1.3
      81.0       2.2
      82.0       1.1
      83.0       7.6
      84.0       3.3
      85.0       3.9
      87.0      68.2
      88.0       5.9
      91.0       1.2
      95.0       1.8
      97.0       5.7
      98.0       3.7
     101.0       5.1
     109.0       1.0
     111.0       2.8
     112.0       1.0
     115.0       2.1
     116.0       1.1
     125.0       1.6
     129.0       6.5
     130.0       1.7
     143.0      15.9
     144.0       1.8
     157.0       1.4
     171.0       1.2
     185.0       2.6
     199.0       2.9
     227.0       2.9
     241.0       1.9
     283.0       8.7
     284.0       1.9
     295.0       3.6
     297.0       2.0
     326.0      16.7
     327.0       4.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₁ H₄₂ O₂	0.050 g : 0.5 ml CDCl₃
methyl icosanoate

    Assign.     Shift(ppm)

      A             3.664
      B             2.301
      C             1.62
      D          1.28 to 1.320
      E             1.26
      F             0.880

     Hz     ppm     Int.

   1464.60   3.665    663
    927.00   2.320     74
    919.56   2.301    112
    911.87   2.282     82
    653.81   1.636     24
    646.61   1.618     34
    639.16   1.600     24
    512.94   1.284    179
    501.71   1.256   1000
    358.40   0.897     62
    351.81   0.881    209
    344.73   0.863     73

in CDCl3