85-52-9

鄰苯甲酰苯甲酸(85-52-9)質(zhì)譜(MS)

產(chǎn)品名稱:鄰苯甲酰苯甲酸

CAS:85-52-9

分子式:C14H10O3

分子量: 226.23

InChI:InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)

InChIKey: FGTYTUFKXYPTML-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1

Mass

MS-NW-0166          
o-benzoylbenzoic acid
C14H10O3            (Mass of molecular ion:    226)

   Source Temperature: 180 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      18.0       2.0
      27.0       2.7
      28.0       1.7
      38.0       1.5
      39.0      10.6
      45.0       1.3
      50.0      16.8
      51.0      32.1
      52.0       2.3
      53.0       2.1
      62.0       1.5
      63.0       3.4
      64.0       1.3
      65.0      21.7
      66.0       1.4
      74.0       7.0
      75.0       7.0
      76.0      15.3
      77.0      70.5
      78.0      15.1
      87.0       1.2
      92.0       1.1
      93.0      11.1
     104.0       5.3
     105.0     100.0
     106.0       8.0
     115.0       1.3
     121.0       7.2
     126.0       2.0
     127.0       1.4
     149.0      61.6
     150.0       6.9
     151.0       4.9
     152.0      13.5
     153.0       5.8
     154.0       1.0
     165.0       2.0
     180.0       2.5
     181.0      30.0
     182.0      49.7
     183.0       9.1
     184.0       1.0
     197.0       1.3
     198.0       1.1
     209.0       3.5
     226.0      35.1
     227.0       5.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₁₀ O₃	0.039 g : 0.5 ml CDCl₃
o-benzoylbenzoic acid

    Assign.     Shift(ppm)

      A             8.054
      B             7.700
      C             7.644
      D             7.55
      E             7.53
      F             7.394
      G             7.358
      J             7.3

     Hz     ppm     Int.

   3230.47   8.084     31
   3229.86   8.082     34
   3223.39   8.066    441
   3222.53   8.064    431
   3215.58   8.046    469
   3214.72   8.044    440
   3082.40   7.713    774
   3081.30   7.710    858
   3074.10   7.692    978
   3072.75   7.689    797
   3064.09   7.667    252
   3062.74   7.664    249
   3056.52   7.648    573
   3055.30   7.645    529
   3049.07   7.630    388
   3047.73   7.626    346
   3025.27   7.570    370
   3023.93   7.567    374
   3017.46   7.551    562
   3016.24   7.548    617
   3015.01   7.545    307
   3013.67   7.541    196
   3009.77   7.532    398
   3008.42   7.528    492
   3007.57   7.526    536
   3001.34   7.510    252
   3000.12   7.507    342
   2998.78   7.504    194
   2962.52   7.413    734
   2954.83   7.394   1000
   2948.73   7.379    316
   2947.14   7.375    567
   2944.21   7.367    595
   2943.36   7.365    565
   2936.65   7.349    514
   2935.91   7.347    478

in CDCl3