2716-53-2

一反油酸甘油酯 9C 18:1反(2716-53-2)质谱(MS)

分子式:C21H40O4

分子量: 356.54

InChI:InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+

InChIKey: RZRNAYUHWVFMIP-MDZDMXLPSA-N

Smiles:C(OCC(O)CO)(=O)CCCCCCC/C=C/CCCCCCCC

Mass

MS-IW-4086          
2,3-dihydroxypropyl elaidate
C21H40O4            (Mass of molecular ion:    356)

   Source Temperature: 180 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      15.0       2.0
      17.0       2.8
      18.0      14.4
      19.0       1.8
      26.0       1.8
      27.0       7.7
      28.0       5.5
      29.0      18.0
      30.0       4.0
      31.0       5.8
      39.0       6.7
      40.0       1.4
      41.0      43.7
      42.0       8.3
      43.0      43.3
      44.0      12.1
      45.0       6.8
      46.0       1.9
      53.0       5.2
      54.0      25.3
      55.0     100.0
      56.0      36.8
      57.0      46.7
      58.0       2.6
      59.0       1.7
      60.0       5.5
      61.0       6.1
      65.0       1.7
      66.0       3.0
      67.0      41.9
      68.0      23.4
      69.0      61.2
      70.0      31.8
      71.0      23.3
      72.0       1.6
      73.0      13.0
      74.0       5.9
      75.0       4.7
      77.0       1.8
      78.0       1.2
      79.0       7.8
      80.0       8.8
      81.0      52.3
      82.0      45.3
      83.0      72.9
      84.0      42.9
      85.0      13.3
      86.0       1.2
      87.0       5.3
      91.0       5.5
      92.0       2.4
      93.0       7.8
      94.0       9.8
      95.0      36.7
      96.0      41.8
      97.0      57.4
      98.0      73.9
      99.0       9.3
     100.0       4.8
     101.0       7.2
     102.0       1.3
     105.0       4.0
     106.0       1.6
     107.0       6.0
     108.0       8.1
     109.0      21.7
     110.0      28.0
     111.0      37.2
     112.0      33.1
     113.0       6.5
     114.0       9.5
     115.0       4.9
     116.0       4.3
     117.0       1.4
     119.0       5.1
     120.0       2.6
     121.0       9.3
     122.0       6.4
     123.0      22.1
     124.0      21.4
     125.0      19.0
     126.0      10.4
     127.0       7.3
     128.0       2.4
     129.0      10.9
     130.0       1.5
     131.0       1.1
     133.0       6.6
     134.0       9.8
     135.0       9.8
     136.0       4.7
     137.0      20.9
     138.0      15.1
     139.0       9.0
     140.0       4.2
     141.0       2.9
     143.0       2.6
     147.0       6.8
     148.0       7.5
     149.0       6.1
     150.0       3.5
     151.0      17.9
     152.0      14.5
     153.0       6.2
     154.0       3.0
     155.0       3.1
     157.0       1.8
     161.0       3.9
     162.0       2.8
     163.0       3.3
     164.0       2.9
     165.0       9.1
     166.0      10.6
     167.0       4.2
     168.0       2.0
     169.0       3.4
     171.0       2.0
     172.0       1.3
     175.0       3.0
     176.0       1.4
     177.0       2.3
     178.0       1.5
     179.0       5.3
     180.0       9.3
     181.0       3.5
     182.0       1.7
     183.0       2.7
     185.0       3.9
     186.0       1.8
     189.0       1.8
     191.0       1.4
     192.0       1.0
     193.0       4.0
     194.0       3.8
     195.0       1.7
     196.0       1.0
     199.0       1.7
     203.0       1.0
     207.0       7.3
     208.0       3.8
     209.0       1.9
     210.0       1.1
     220.0       7.3
     221.0      10.1
     222.0       9.5
     223.0       2.3
     235.0       4.8
     236.0       4.2
     237.0       1.0
     239.0       1.1
     241.0       1.1
     246.0       4.5
     247.0       3.3
     249.0       1.4
     263.0       1.4
     264.0      76.2
     265.0      27.6
     266.0       4.7
     267.0       1.3
     282.0       8.0
     283.0       1.9
     284.0       1.9
     307.0       1.1
     325.0       3.8
     338.0       2.4
     339.0       1.1
     356.0       2.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₁ H₄₀ O₄	0.033 g : 0.5 ml CDCl₃
2,3-dihydroxypropyl elaidate

    Assign.     Shift(ppm)

      A             5.38
      B     *1      4.179
      C     *1      4.151
      D             3.928
      E     *2      3.692
      F     *2      3.596
      G             3.0
      J             2.6
      K             2.346
      L             1.962
      M             1.623
      N             1.31
      P             1.29
      Q             1.26
      R             0.879

     Hz     ppm     Int.

   2155.40   5.394    110
   2152.83   5.387    127
   2150.51   5.381    248
   2148.07   5.375    123
   2145.63   5.369    105
   1682.25   4.210     45
   1677.37   4.198     58
   1670.65   4.181    186
   1665.65   4.168    227
   1664.43   4.165    210
   1658.45   4.150    193
   1652.83   4.136     45
   1646.85   4.121     56
   1574.10   3.939     59
   1570.07   3.929     73
   1565.06   3.917     55
   1484.50   3.715     67
   1480.71   3.706     63
   1473.02   3.686    115
   1469.24   3.677    104
   1444.46   3.615    119
   1438.60   3.600    110
   1432.98   3.586     72
   1427.00   3.571     65
    945.31   2.366    181
    937.87   2.347    296
    930.18   2.328    204
    793.09   1.985     92
    786.74   1.969    218
    781.62   1.956    201
    775.02   1.940    107
    656.01   1.642     72
    648.93   1.624    106
    641.60   1.606     79
    529.17   1.325    250
    516.60   1.293    647
    504.88   1.264   1000
    358.28   0.897    182
    351.56   0.880    530
    344.48   0.862    213

in CDCl3