2381-21-7

1-甲基芘(2381-21-7)質(zhì)譜(MS)

產(chǎn)品名稱:1-甲基芘

CAS:2381-21-7

分子式:C17H12

分子量: 216.28

InChI:InChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3

InChIKey: KBSPJIWZDWBDGM-UHFFFAOYSA-N

Smiles:C1(C)=C2C3=C4C(C=C2)=CC=CC4=CC=C3C=C1

Mass

MS-IW-7574          
1-methylpyrene
C17H12              (Mass of molecular ion:    216)

   Source Temperature: 130 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      93.5       2.9
      94.0       1.8
      94.5       9.6
      95.0       2.9
     105.5       1.9
     106.0       1.9
     106.5       5.6
     107.0       3.7
     107.5       5.9
     108.0       8.7
     108.5       1.5
     187.0       1.9
     188.0       1.1
     189.0       5.4
     200.0       1.5
     202.0       2.0
     211.0       2.5
     212.0       1.6
     213.0      12.2
     214.0       5.4
     215.0      54.0
     216.0     100.0
     217.0      17.6
     218.0       1.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₇ H₁₂	0.042 g : 0.5 ml CDCl₃
1-methylpyrene

    Assign.     Shift(ppm)

      A             8.119
      B     *1      8.08
      C     *1      8.07
      D             7.996
      E             7.985
      F     *2      7.933
      G     *2      7.921
      J             7.910
      K             7.762
      L             2.877
     
     ASSIGNED BY C-H AND H-H COSY

     Hz     ppm     Int.

   3250.37   8.134    212
   3241.21   8.111    306
   3233.03   8.090    149
   3231.69   8.087    166
   3230.59   8.084    116
   3225.59   8.072    209
   3223.88   8.067    229
   3199.83   8.007    263
   3195.43   7.996    175
   3190.67   7.984    198
   3187.74   7.977    209
   3178.47   7.954     65
   3169.31   7.931    564
   3166.99   7.925    479
   3161.38   7.911    275
   3158.08   7.903     73
   3153.81   7.892    153
   3106.20   7.773    172
   3105.59   7.771    172
   3098.51   7.754    145
   3097.78   7.752    148
   1150.02   2.878   1000

in CDCl3