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57-87-4

麦角固醇(57-87-4)质谱(MS)

产品名称:麦角固醇

CAS:57-87-4

分子式:C28H44O

分子量: 396.66

InChI:InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/s3

InChIKey: DNVPQKQSNYMLRS-OKEURRKZNA-N

Smiles:C[C@]12CC[C@]3([H])[C@]4(CC[C@H](O)CC4=CC=C3[C@]1([H])CC[C@]2([H])[C@H](C)/C=C/[C@H](C)C(C)C)C |&1:1,4,6,9,16,20,22,26,r|

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    Mass

    MS-NW-1727          
    ergosterol
    C28H44O             (Mass of molecular ion:    396)
    

       Source Temperature: 230 °C
       Sample Temperature: 190 °C
       Direct, 75 eV
    

          17.0       1.0
          18.0       5.5
          27.0       6.4
          28.0       2.4
          29.0      11.1
          31.0       1.0
          39.0       5.1
          41.0      40.8
          42.0       2.7
          43.0      47.8
          44.0       1.7
          53.0       8.5
          54.0       1.4
          55.0      78.0
          56.0       4.1
          57.0      24.4
          58.0       1.1
          59.0       1.9
          65.0       4.0
          66.0       1.3
          67.0      26.2
          68.0       2.7
          69.0     100.0
          70.0       7.2
          71.0      10.1
          77.0      10.4
          78.0       2.3
          79.0      18.9
          80.0       2.8
          81.0      47.4
          82.0       6.3
          83.0      29.7
          84.0       2.3
          85.0       1.9
          91.0      24.7
          92.0       4.0
          93.0      22.9
          94.0       4.4
          95.0      24.1
          96.0       3.1
          97.0       9.0
          98.0       1.8
          99.0       1.3
         103.0       2.6
         104.0       2.1
         105.0      24.0
         106.0       4.1
         107.0      24.6
         108.0       4.4
         109.0      24.4
         110.0       3.1
         111.0       3.8
         115.0       7.8
         116.0       3.9
         117.0      12.4
         118.0       7.5
         119.0      25.6
         120.0       4.6
         121.0      10.9
         122.0       2.2
         123.0       8.4
         124.0       3.1
         125.0      14.6
         126.0       1.7
         127.0       3.2
         128.0      13.5
         129.0      15.6
         130.0       5.6
         131.0      19.8
         132.0       5.6
         133.0      15.1
         134.0       3.8
         135.0       7.6
         136.0       1.7
         137.0       4.4
         141.0      14.3
         142.0       9.6
         143.0      43.3
         144.0      11.7
         145.0      36.6
         146.0       7.5
         147.0      14.7
         148.0       2.6
         149.0       4.4
         150.0       1.5
         151.0       2.7
         152.0       2.0
         153.0       4.1
         154.0       3.6
         155.0      13.4
         156.0       7.0
         157.0      35.4
         158.0      16.2
         159.0      30.4
         160.0       6.2
         161.0       7.0
         162.0       1.7
         163.0       3.2
         164.0       1.7
         165.0       4.8
         166.0       2.6
         167.0       5.9
         168.0       4.1
         169.0      14.6
         170.0       7.1
         171.0      21.5
         172.0       6.0
         173.0       8.7
         174.0       2.2
         175.0      13.7
         176.0       4.7
         177.0       5.1
         178.0       2.7
         179.0       3.8
         180.0       2.5
         181.0       7.6
         182.0       4.2
         183.0      15.9
         184.0       5.7
         185.0      16.3
         186.0       6.4
         187.0       5.4
         188.0       2.7
         189.0       2.6
         191.0       1.8
         192.0       1.1
         193.0       2.9
         194.0       2.3
         195.0       8.8
         196.0       4.8
         197.0      20.1
         198.0       6.8
         199.0      17.8
         200.0       4.0
         201.0       4.1
         202.0       1.3
         203.0       1.6
         205.0       1.4
         207.0       2.4
         208.0       1.7
         209.0       8.4
         210.0       4.7
         211.0      28.8
         212.0       7.8
         213.0      14.8
         214.0       3.9
         215.0       3.7
         216.0       1.7
         217.0       7.4
         218.0       2.1
         219.0       1.5
         221.0       2.0
         222.0       1.5
         223.0       5.5
         224.0       4.2
         225.0       8.3
         226.0       8.0
         227.0      10.2
         228.0       3.7
         229.0       5.9
         230.0       2.6
         231.0       2.6
         232.0       1.4
         233.0       1.6
         234.0       1.1
         235.0       3.4
         236.0       2.5
         237.0      11.5
         238.0       5.4
         239.0       8.9
         240.0       2.9
         241.0       2.5
         242.0       1.4
         243.0       2.0
         244.0       3.2
         245.0       3.9
         246.0       2.2
         247.0       1.3
         249.0       2.8
         250.0       2.5
         251.0      17.3
         252.0       5.7
         253.0      50.2
         254.0      11.3
         255.0       7.8
         256.0       2.7
         257.0       3.1
         258.0       1.3
         265.0       3.1
         266.0       1.4
         267.0       3.4
         268.0       3.3
         269.0       6.6
         270.0       3.4
         271.0      24.7
         272.0       5.9
         273.0       2.4
         279.0       2.2
         280.0       1.6
         281.0       1.7
         283.0       1.7
         293.0       2.2
         295.0       1.2
         297.0       1.5
         298.0       1.0
         299.0       1.0
         300.0       1.0
         307.0       1.0
         309.0       1.8
         311.0       1.2
         323.0       1.4
         325.0       1.4
         335.0       3.5
         336.0       1.4
         337.0      33.3
         338.0      12.9
         339.0       4.1
         340.0       1.2
         353.0       1.9
         361.0       2.6
         362.0       2.0
         363.0      81.2
         364.0      23.9
         365.0       6.8
         366.0       1.7
         368.0       1.9
         376.0       5.0
         377.0       3.2
         378.0       9.7
         379.0       4.1
         380.0       2.9
         381.0       3.7
         382.0       1.2
         383.0       1.2
         392.0       1.1
         394.0       3.3
         395.0       1.7
         396.0      69.6
         397.0      22.0
         398.0       6.9
         399.0       1.5
         400.0       1.4
    

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in CDCl3

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KBr disc

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nujol mull

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