39145-52-3

Ac-His-OH H2O(39145-52-3) MS

Product NameAc-His-OH H2O

CAS 39145-52-3

Molecular FormulaC8H11N3O3.H2O

Molecular Weight215.21

InChIInChI=1/C8H11N3O3.H2O/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6;/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14);1H2/t7-;/s3

InChIKey PSWSDQRXCOJSFC-WMASNCOMNA-N

SmilesN1C=NC(C[C@@H](NC(C)=O)C(=O)O)=C1.O |&1:5,r|

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IR1

IR2

Ac-His-OH H2O(39145-52-3) MS
Mass

MS-NW-1914          
N-acetyl-DL-histidine
C8H11N3O3 H2O       (Mass of molecular ion:    197)

   Source Temperature: 240 °C
   Sample Temperature: 260 °C
   Direct, 75 eV

      14.0       2.5
      15.0      10.8
      17.0       3.6
      18.0      15.0
      26.0       4.4
      27.0       8.4
      28.0      39.0
      29.0       4.1
      30.0       6.7
      31.0       1.3
      36.0       1.3
      37.0       1.2
      38.0       3.5
      39.0      10.2
      40.0       6.0
      41.0      10.7
      42.0       9.5
      43.0      58.5
      44.0      17.6
      45.0       3.4
      51.0       1.6
      52.0       6.4
      53.0       5.0
      54.0      22.3
      55.0      11.6
      56.0       6.9
      57.0       3.0
      60.0       8.6
      65.0       1.7
      66.0       4.1
      67.0       3.3
      68.0       4.6
      69.0       4.7
      70.0       1.4
      71.0       1.4
      73.0       1.0
      74.0       4.9
      79.0       1.5
      80.0       2.3
      81.0     100.0
      82.0      70.5
      83.0      14.7
      84.0       2.1
      92.0       2.0
      93.0      11.3
      94.0      39.0
      95.0       5.8
      96.0       1.0
      97.0       1.2
      98.0       1.0
      99.0       1.5
     106.0       1.0
     107.0       2.3
     108.0       3.9
     109.0      12.9
     110.0      52.9
     111.0       4.3
     120.0      15.7
     121.0       4.3
     133.0       2.8
     134.0       3.0
     135.0       2.1
     136.0       3.1
     137.0       4.8
     138.0      22.7
     139.0       3.6
     151.0       7.3
     152.0      10.7
     153.0       4.5
     154.0       2.7
     179.0       4.3
     197.0       9.3
     198.0       1.0

KBr disc