D-扁桃酸(611-71-2)質(zhì)譜(MS)

產(chǎn)品名稱(chēng):D-扁桃酸

CAS:611-71-2

分子式:C8H8O3

分子量: 152.15

InChI:InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/s3

InChIKey: IWYDHOAUDWTVEP-KPOCXSGKNA-N

Smiles:[C@H](C1C=CC=CC=1)(O)C(=O)O |&1:0,r|

Mass

MS-NW-2195          
D-(-)-alpha-hydroxyphenylacetic acid
C8H8O3              (Mass of molecular ion:    152)

   Source Temperature: 170 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       1.2
      18.0       5.8
      27.0       3.9
      28.0       1.8
      29.0       5.3
      38.0       1.6
      39.0       5.0
      44.0       2.1
      45.0       2.4
      50.0       5.5
      51.0      15.0
      52.0       3.9
      53.0       2.9
      62.0       1.1
      63.0       2.7
      74.0       1.5
      75.0       1.0
      77.0      42.6
      78.0       7.2
      79.0      72.6
      80.0       4.8
      89.0       2.5
      90.0       4.6
      91.0       1.5
     105.0       9.0
     106.0       4.8
     107.0     100.0
     108.0       8.7
     152.0      11.7
     153.0       1.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₈ O₃	0.040 g : 0.5 ml DMSO-d₆
D-(-)-alpha-hydroxyphenylacetic acid

    Assign.     Shift(ppm)

      A            12.6
      B             7.425
      C             7.342
      D             7.286
      E             5.9
      F             5.038

     Hz     ppm     Int.

   2973.20   7.440    430
   2971.70   7.436    591
   2969.57   7.431    192
   2964.44   7.418    832
   2963.80   7.416    739
   2942.86   7.364    286
   2941.57   7.361    485
   2939.65   7.356    176
   2934.52   7.343    989
   2932.81   7.339    432
   2928.33   7.328    275
   2927.04   7.325    533
   2924.91   7.319    100
   2918.28   7.303    228
   2917.00   7.299    427
   2915.51   7.296    245
   2912.30   7.288    150
   2909.74   7.281    451
   2906.96   7.274    102
   2903.97   7.267     85
   2902.47   7.263    135
   2901.19   7.260     73
   2013.54   5.039   1000

KBr disc