20312-36-1

L-3-苯乳酸(20312-36-1)质谱(MS)

产品名称:L-3-苯乳酸

CAS:20312-36-1

分子式:C9H10O3

分子量: 166.17

InChI:InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/s3

InChIKey: VOXXWSYKYCBWHO-SBYBRXNCNA-N

Smiles:C1(=CC=CC=C1)C[C@H](O)C(=O)O |&1:7,r|

Mass

MS-IW-4953          
L-(-)-2-hydroxy-3-phenylpropionic acid
C9H10O3             (Mass of molecular ion:    166)

   Source Temperature: 150 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      39.0       2.7
      50.0       1.0
      51.0       3.1
      63.0       1.6
      65.0       7.9
      77.0       4.7
      78.0       1.7
      79.0       1.3
      89.0       1.4
      91.0     100.0
      92.0      10.1
     103.0       8.2
     121.0       5.8
     147.0       3.7
     148.0      22.2
     149.0       2.2
     166.0       7.1

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₉ H₁₀ O₃	0.043 g : 0.5 ml DMSO-d₆
L-(-)-2-hydroxy-3-phenylpropionic acid

    Assign.     Shift(ppm)

      A            12.
      B             7.25
      C             4.162
      D     *1      2.95
      E     *1      2.82
     
     J(D,E)=-13.9HZ, J(C,D)=4.8HZ, J(C,E)=8.0HZ

     Hz     ppm     Int.

    655.76   7.323     23
    652.15   7.282     88
    650.88   7.268    190
    648.93   7.246   1000
    647.27   7.228    320
    642.38   7.173     49
    641.31   7.161     38
    640.14   7.148     38
    379.69   4.240     50
    374.80   4.185     61
    371.78   4.152     75
    366.99   4.098     65
    273.63   3.056     25
    264.55   2.954     96
    262.50   2.931     31
    259.57   2.899    112
    258.69   2.889    128
    250.68   2.800     89
    244.82   2.734     26
    236.91   2.646     25

in D2O