83-88-5

Riboflavin(83-88-5) IR2

Molecular FormulaC17H20N4O6

Molecular Weight376.36

InChIInChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1

InChIKey AUNGANRZJHBGPY-MBNYWOFBSA-N

SmilesOC[C@H](O)[C@H](O)[C@H](O)CN1C2=C(C=C(C)C(=C2)C)N=C2C1=NC(=O)NC2=O

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Riboflavin(83-88-5) IR2
Mass

MS-NW-0520          
riboflavin
C17H20N4O6          (Mass of molecular ion:    376)

   Source Temperature: 210 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      15.0       1.1
      18.0       4.3
      27.0       4.6
      28.0       8.6
      29.0       7.3
      30.0     100.0
      31.0       1.8
      35.0       2.5
      36.0      17.3
      38.0       6.5
      41.0       2.0
      42.0       1.9
      43.0       2.7
      45.0       1.3
      55.0       1.6
      57.0       2.6
      60.0       1.4
      69.0       1.7
      71.0       1.2
      83.0       1.1
      86.0       4.3
     103.0       2.3

400 MHz in DMSO-d6

Riboflavin(83-88-5) IR2

¹H NMR	399.65 MHz
C₁₇ H₂₀ N₄ O₆	saturated in DMSO-d₆
riboflavin

    Assign.     Shift(ppm)

      A            11.35
      B             7.895
      C             7.851
      D     *1      4.919
      E     *1      4.601
      F             4.248
      G          3.67 to 3.62
      J             3.466
      K     *2      2.467
      L     *2      2.387
     
     ASSIGNED BY C-H AND H-H COSY.
     J(D,E) = -12.8 HZ.

     Hz     ppm     Int.

   4537.58  11.354    345
   3155.23   7.895    279
   3137.64   7.851    355
   1979.11   4.953     31
   1978.20   4.950     31
   1977.83   4.949     31
   1977.47   4.949     31
   1976.73   4.947     30
   1976.18   4.945     30
   1968.49   4.926     46
   1967.76   4.924     47
   1967.02   4.922     47
   1966.11   4.920     48
   1965.56   4.919     47
   1964.46   4.916     45
   1960.98   4.907     35
   1960.25   4.905     35
   1959.70   4.904     35
   1959.33   4.903     35
   1958.60   4.901     36
   1956.40   4.896     40
   1955.67   4.894     40
   1844.67   4.616     81
   1832.95   4.587     70
   1832.58   4.586     70
   1831.85   4.584     69
   1831.30   4.583     69
   1702.53   4.261     90
   1699.60   4.253     73
   1696.12   4.245     70
   1693.01   4.237     88
   1470.28   3.679     31
   1467.16   3.672     43
   1466.80   3.671     42
   1463.13   3.662    166
   1460.94   3.656    196
   1457.09   3.646    311
   1453.06   3.636    306
   1446.47   3.620     70
   1392.80   3.486     82
   1387.67   3.473    101
   1382.36   3.459    103
   1377.78   3.448     50
   1375.95   3.443     50
    994.23   2.488     43
    986.90   2.470   1000
    978.29   2.448     39
    954.30   2.388    952

in DMSO-d6