N-甲酰基-L-組氨酸(15191-21-6)質(zhì)譜(MS)

產(chǎn)品名稱(chēng):N-甲?；?L-組氨酸

CAS:15191-21-6

分子式:C7H9N3O3

分子量: 183.16

InChI:InChI=1S/C7H9N3O3/c11-4-10-6(7(12)13)1-5-2-8-3-9-5/h2-4,6H,1H2,(H,8,9)(H,10,11)(H,12,13)/t6-/m0/s1

InChIKey: WFQVSLVQIFFQQN-LURJTMIESA-N

Smiles:C(O)(=O)[C@H](CC1N=CNC=1)NC=O

¹HNMR

IR1

IR2

Mass

MS-NW-2485          
N-formyl-L-histidine
C7H9N3O3            (Mass of molecular ion:    183)

   Source Temperature: 210 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      15.0       1.1
      16.0       1.8
      17.0       8.6
      18.0      45.7
      26.0       2.3
      27.0       4.5
      28.0      33.8
      29.0      11.6
      30.0       2.6
      37.0       1.0
      38.0       2.5
      39.0       6.3
      40.0       3.5
      41.0       5.2
      42.0       3.9
      43.0       1.2
      44.0      16.9
      45.0       7.2
      46.0       9.3
      52.0       4.2
      53.0       3.1
      54.0      19.4
      55.0       6.8
      56.0       5.0
      64.0       1.0
      65.0       1.8
      66.0       3.4
      67.0       1.8
      68.0       4.1
      69.0       2.2
      80.0       1.2
      81.0     100.0
      82.0      37.1
      83.0      10.5
      92.0       2.4
      93.0       9.0
      94.0      29.4
      95.0       6.0
     107.0       1.4
     108.0       1.8
     109.0       5.7
     110.0      29.3
     111.0       2.3
     119.0       5.2
     120.0      17.6
     121.0       4.8
     122.0       1.1
     136.0       1.2
     137.0       4.7
     138.0      32.5
     139.0       8.7
     140.0       2.2
     152.0       1.1
     165.0       4.4
     183.0      12.3
     184.0       1.3

400 MHz in D2O

¹H NMR	399.65 MHz
C₇ H₉ N₃ O₃	0.043 g : 0.5 ml D₂O
N-formyl-L-histidine

    Assign.     Shift(ppm)

      A             8.626
      B             8.106
      C             7.316
      D             4.609
      E     *1      3.313
      F     *1      3.180

     Hz     ppm     Int.

   3448.24   8.629    908
   3446.90   8.625    912
   3239.87   8.107    977
   3239.26   8.106   1000
   2924.68   7.319    755
   2924.07   7.317    765
   2923.58   7.316    750
   1848.63   4.626    225
   1843.51   4.613    269
   1841.43   4.608    271
   1836.06   4.595    232
   1335.57   3.342    223
   1330.57   3.330    224
   1320.31   3.304    341
   1315.31   3.292    322
   1280.76   3.205    354
   1273.07   3.186    353
   1265.26   3.166    213
   1257.57   3.147    210

KBr disc