DL-4-羥基扁桃酸單水化合物(7198-10-9)質(zhì)譜(MS)

產(chǎn)品名稱:DL-4-羥基扁桃酸單水化合物

CAS:7198-10-9

分子式:C8H10O5

分子量: 186.16

InChI:InChI=1S/C8H8O4.H2O/c9-6-3-1-5(2-4-6)7(10)8(11)12;/h1-4,7,9-10H,(H,11,12);1H2

InChIKey: ATPBHLAWGXOMOR-UHFFFAOYSA-N

Smiles:C(O)(=O)C(C1=CC=C(O)C=C1)O.[H]O[H]

¹HNMR

IR1

IR2

Mass

MS-NW-9610          
DL-4-hydroxymandelic acid
C8H8O4 (H2O)        (Mass of molecular ion:    168)

   Source Temperature: 210 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0      13.3
      18.0      52.8
      27.0       1.0
      28.0       1.7
      29.0       1.3
      38.0       1.2
      39.0       5.8
      41.0       2.5
      44.0       3.3
      50.0       1.5
      51.0       3.7
      53.0       1.3
      55.0       1.3
      63.0       1.3
      65.0       6.5
      66.0       2.8
      67.0       2.2
      77.0      31.4
      78.0       3.0
      93.0       4.8
      94.0       2.2
      95.0      28.2
      96.0       2.1
     105.0       1.0
     106.0       1.5
     107.0       9.0
     121.0       9.8
     122.0       6.8
     123.0     100.0
     124.0       8.1
     150.0       2.2
     152.0       3.5
     168.0      17.9
     169.0       1.7

400 MHz in DMSO-d6

90 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₈ O₄	0.040 g : 0.5 ml DMSO-d₆
DL-4-hydroxymandelic acid

    Assign.     Shift(ppm)

      A             7.203
      B             6.729
      C             4.903

     Hz     ppm     Int.

   2885.97   7.222    106
   2883.22   7.215    801
   2881.76   7.211    339
   2876.63   7.198    297
   2874.80   7.194    890
   2869.12   7.180     41
   2696.76   6.748    127
   2693.83   6.741   1000
   2691.81   6.736    377
   2687.24   6.724    310
   2685.22   6.719    982
   2682.47   6.713    141
   2679.54   6.705     42
   1959.52   4.904    975

¹H NMR	89.56 MHz
C₈ H₈ O₄	0.037 g : 0.5 ml DMSO-d₆
DL-4-hydroxymandelic acid

    Assign.     Shift(ppm)

      A             7.20
      B             6.73
      C             4.902

     Hz     ppm     Int.

    649.58   7.254    567
    647.62   7.232    203
    642.83   7.178    243
    641.13   7.159    855
    606.35   6.771   1000
    604.21   6.747    276
    599.77   6.697    228
    597.63   6.673    665
    438.95   4.902    823

KBr disc