2,3-dihydroxypropyl (Z)-docos-13-enoate(5389-95-7) MS

Mass

MS-IW-4095          
2,3-dihydroxypropyl cis-13-docosenoate
C25H48O4            (Mass of molecular ion:    412)

   Source Temperature: 170 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       1.2
      17.0       1.8
      18.0       9.2
      19.0       2.0
      27.0       4.6
      28.0       3.4
      29.0      14.0
      30.0       1.2
      31.0       3.9
      39.0       4.1
      41.0      34.6
      42.0       8.5
      43.0      43.7
      44.0       6.9
      45.0       5.2
      53.0       2.9
      54.0      14.1
      55.0      74.1
      56.0      20.9
      57.0      40.4
      58.0       3.2
      59.0       1.8
      60.0       3.6
      61.0       5.4
      65.0       1.0
      66.0       1.9
      67.0      32.6
      68.0      19.5
      69.0      55.6
      70.0      15.8
      71.0      15.6
      72.0       1.2
      73.0       4.7
      74.0       7.9
      75.0       7.2
      77.0       1.4
      79.0       6.3
      80.0       8.4
      81.0      38.0
      82.0      35.8
      83.0      50.6
      84.0      19.9
      85.0       9.7
      86.0       1.0
      87.0       2.7
      91.0       2.6
      92.0       1.3
      93.0       6.1
      94.0       8.1
      95.0      35.2
      96.0      37.5
      97.0      41.6
      98.0      34.9
      99.0       5.6
     100.0       1.5
     101.0       2.2
     105.0       2.2
     106.0       1.0
     107.0       4.8
     108.0       6.0
     109.0      21.6
     110.0      20.8
     111.0      21.6
     112.0      13.4
     113.0       3.5
     114.0       2.0
     115.0       2.5
     116.0       3.6
     117.0       1.3
     119.0       2.1
     120.0       1.2
     121.0       8.1
     122.0       4.7
     123.0      14.4
     124.0      14.7
     125.0      11.3
     126.0       5.4
     127.0       4.0
     128.0       1.1
     129.0       8.7
     130.0       1.0
     133.0       2.6
     134.0       9.3
     135.0       7.7
     136.0       3.5
     137.0      10.6
     138.0      11.5
     139.0       6.5
     140.0       3.2
     141.0       3.0
     143.0       1.7
     147.0       2.8
     148.0       3.0
     149.0       5.0
     150.0       2.2
     151.0       8.0
     152.0      12.0
     153.0       5.5
     154.0       2.7
     155.0       1.9
     157.0       1.2
     161.0       1.8
     162.0       1.6
     163.0       2.7
     164.0       1.6
     165.0       6.0
     166.0       7.8
     167.0       4.4
     168.0       2.2
     169.0       1.5
     171.0       1.6
     175.0       1.7
     176.0       1.3
     177.0       1.6
     178.0       1.2
     179.0       4.5
     180.0       5.3
     181.0       3.0
     182.0       1.9
     183.0       1.4
     185.0       3.7
     189.0       1.1
     191.0       1.2
     192.0       1.2
     193.0       4.3
     194.0       6.0
     195.0       2.8
     196.0       1.6
     197.0       1.4
     199.0       1.0
     205.0       1.0
     206.0       1.3
     207.0       5.5
     208.0       8.1
     209.0       3.2
     210.0       1.7
     211.0       2.5
     213.0       1.7
     220.0       1.2
     221.0       7.0
     222.0      10.6
     223.0       3.3
     224.0       2.0
     225.0       1.8
     227.0       2.2
     235.0       7.5
     236.0      10.2
     237.0       3.5
     238.0       1.9
     239.0       1.9
     241.0       1.5
     249.0       6.9
     250.0       6.4
     251.0       2.0
     252.0       1.0
     255.0       1.0
     263.0       6.3
     264.0       4.9
     265.0       1.7
     276.0       1.3
     277.0       5.4
     278.0       4.3
     279.0       1.4
     285.0       1.6
     291.0       3.7
     292.0       3.3
     293.0       1.0
     302.0       3.2
     303.0       1.9
     311.0       1.1
     318.0       1.1
     319.0       2.2
     320.0     100.0
     321.0      39.0
     322.0       6.7
     323.0       1.2
     335.0       1.1
     338.0       1.8
     351.0       1.0
     363.0       1.8
     381.0       4.7
     382.0       1.3
     394.0       6.2
     395.0       2.0
     412.0       4.5
     413.0       1.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₅ H₄₈ O₄	0.032 g : 0.5 ml CDCl₃
2,3-dihydroxypropyl cis-13-docosenoate

    Assign.     Shift(ppm)

      A             5.35
      B     *1      4.182
      C     *1      4.152
      D             3.930
      E     *2      3.694
      F     *2      3.599
      G             3.
      J             2.347
      K             2.012
      L             1.622
      M             1.30
      N             1.26
      P             0.880

     Hz     ppm     Int.

   2142.33   5.361     80
   2137.70   5.349    172
   2133.18   5.338     80
   1683.23   4.212     34
   1678.34   4.200     41
   1671.63   4.183    130
   1666.75   4.171    152
   1665.04   4.167    147
   1658.94   4.151    141
   1653.32   4.137     33
   1647.34   4.122     43
   1577.27   3.947     31
   1575.32   3.942     48
   1571.41   3.932     57
   1570.56   3.930     52
   1566.53   3.920     44
   1565.55   3.918     36
   1485.60   3.718     60
   1481.81   3.708     57
   1474.12   3.689    101
   1470.21   3.679     91
   1445.68   3.618    101
   1439.82   3.603     95
   1434.20   3.589     63
   1428.22   3.574     57
    945.92   2.367    132
    938.48   2.349    217
    930.66   2.329    152
    813.84   2.037     53
    807.37   2.021    142
    801.76   2.007    134
    794.92   1.990     68
    656.25   1.643     55
    649.17   1.625     82
    641.85   1.607     64
    505.00   1.264   1000
    358.76   0.898    121
    352.05   0.881    382
    345.09   0.864    149

in CDCl3

KBr disc

nujol mull