434-13-9

石胆酸(434-13-9)质谱(MS)

分子式:C24H40O3

分子量: 376.57

InChI:InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/s3

InChIKey: SMEROWZSTRWXGI-JAXCTBHCNA-N

Smiles:[C@@]12([H])CC[C@H]([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])CC[C@@]21[H] |&1:0,4,5,12,16,18,22,25,29,r|

Mass

MS-NW-2138          
3alpha-hydroxy-5beta-cholan-24-oic acid
C24H40O3            (Mass of molecular ion:    376)

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

      14.0       1.4
      15.0       2.2
      17.0      12.4
      18.0      57.6
      26.0       4.5
      27.0      18.6
      28.0      18.9
      29.0      28.2
      31.0       1.8
      32.0       1.2
      38.0       1.3
      39.0      19.1
      40.0       4.9
      41.0      64.5
      42.0       5.2
      43.0      15.4
      44.0       5.0
      45.0       2.4
      50.0       1.5
      51.0       4.7
      52.0       2.7
      53.0      22.0
      54.0       8.4
      55.0      86.0
      56.0       5.3
      57.0       6.3
      59.0       5.6
      60.0       3.5
      63.0       1.4
      65.0      11.1
      66.0       4.9
      67.0      67.9
      68.0      15.5
      69.0      28.1
      70.0       2.3
      71.0       3.1
      72.0       1.0
      73.0       1.9
      77.0      29.8
      78.0       8.2
      79.0      70.8
      80.0      18.5
      81.0      95.0
      82.0      14.3
      83.0      19.3
      84.0       2.0
      85.0       6.3
      86.0       1.0
      87.0       1.1
      89.0       1.0
      91.0      62.3
      92.0      16.6
      93.0      87.9
      94.0      43.6
      95.0      84.8
      96.0      10.3
      97.0      11.5
      98.0       2.1
      99.0       2.9
     101.0       5.5
     102.0       1.6
     103.0       3.0
     104.0       5.0
     105.0      59.4
     106.0      42.9
     107.0      85.4
     108.0      82.1
     109.0      56.6
     110.0       8.5
     111.0      10.3
     112.0       1.8
     115.0       6.0
     116.0       2.2
     117.0      12.7
     118.0       8.9
     119.0      40.1
     120.0      32.4
     121.0      54.7
     122.0      25.4
     123.0      23.8
     124.0       7.9
     125.0       4.4
     127.0       4.4
     128.0       5.4
     129.0       7.2
     130.0       3.8
     131.0      19.6
     132.0       8.3
     133.0      37.0
     134.0      34.5
     135.0      50.8
     136.0      10.8
     137.0       6.1
     138.0       1.6
     139.0       1.5
     140.0       3.0
     141.0       4.5
     142.0       3.6
     143.0       6.9
     144.0       4.8
     145.0      33.0
     146.0      11.3
     147.0      66.0
     148.0      23.0
     149.0      34.0
     150.0       6.1
     151.0       4.5
     152.0       1.2
     153.0       2.5
     154.0       1.3
     155.0       3.4
     156.0       2.6
     157.0       6.6
     158.0       4.8
     159.0      25.0
     160.0      18.4
     161.0      62.2
     162.0      30.8
     163.0      19.3
     164.0       4.2
     165.0       8.5
     166.0       2.0
     167.0       3.1
     168.0       1.2
     169.0       2.4
     170.0       1.5
     171.0       4.6
     172.0       3.9
     173.0      18.8
     174.0      11.7
     175.0      25.4
     176.0      21.5
     177.0      11.7
     178.0       4.4
     179.0       3.0
     180.0       1.4
     181.0       7.4
     182.0       1.5
     183.0       2.3
     184.0       1.4
     185.0       4.5
     186.0       2.1
     187.0      13.7
     188.0       9.0
     189.0      12.0
     190.0       3.2
     191.0       3.2
     192.0       1.3
     193.0       3.2
     194.0       8.4
     195.0       9.1
     196.0       2.5
     197.0       4.2
     198.0       1.7
     199.0       6.3
     200.0       2.9
     201.0      23.8
     202.0      11.3
     203.0      33.0
     204.0       6.4
     205.0       1.8
     207.0       4.3
     208.0       4.3
     209.0       2.7
     210.0       1.1
     211.0       2.7
     212.0       2.3
     213.0       6.7
     214.0       5.4
     215.0     100.0
     216.0      37.2
     217.0      21.8
     218.0       7.3
     219.0       2.8
     220.0       1.0
     221.0       3.3
     222.0       1.5
     223.0       2.2
     224.0       1.2
     225.0       1.7
     226.0       1.7
     227.0       3.9
     228.0       3.4
     229.0      12.8
     230.0      38.9
     231.0      15.8
     232.0       4.1
     233.0       5.3
     234.0       3.1
     235.0       8.7
     236.0       3.0
     237.0       2.1
     238.0       1.4
     239.0       1.9
     240.0       1.2
     241.0       4.1
     242.0       4.3
     243.0       4.5
     244.0       3.0
     245.0       2.0
     246.0       1.5
     247.0       3.2
     248.0      17.5
     249.0      11.1
     250.0       6.7
     251.0       3.5
     252.0       1.4
     253.0       3.0
     254.0       2.2
     255.0      26.2
     256.0       9.9
     257.0      51.7
     258.0      12.4
     259.0       2.2
     261.0       2.2
     262.0       7.4
     263.0       7.8
     264.0       2.7
     265.0       1.9
     266.0       1.2
     267.0       1.7
     268.0       2.2
     269.0       4.3
     270.0       2.7
     271.0       2.9
     272.0       1.0
     273.0       1.5
     275.0       4.1
     276.0       4.0
     277.0       1.5
     280.0       1.2
     281.0       1.6
     282.0       2.1
     283.0       3.2
     284.0       6.9
     285.0       6.2
     286.0       7.3
     287.0       2.8
     288.0       2.2
     289.0       9.4
     290.0       3.3
     291.0       1.1
     295.0       1.2
     296.0       1.1
     297.0       3.6
     298.0       3.3
     299.0       2.0
     300.0       1.1
     301.0       4.1
     302.0       5.8
     303.0      11.2
     304.0      34.1
     305.0       8.5
     306.0       1.6
     307.0       3.6
     308.0       1.4
     310.0       1.1
     312.0       3.2
     313.0       1.0
     314.0       1.2
     315.0       1.9
     316.0       8.6
     317.0       6.6
     318.0       2.0
     320.0       1.1
     322.0       3.7
     323.0       2.0
     324.0       1.3
     325.0       7.8
     326.0       1.9
     329.0       1.7
     330.0       1.3
     338.0       1.5
     340.0       9.7
     341.0       3.8
     342.0       1.3
     343.0      41.0
     344.0      10.9
     345.0       3.0
     356.0       2.9
     357.0       1.4
     358.0      95.2
     359.0      23.6
     360.0       4.9