Citric acid monohydrate(5949-29-1) MS
Product NameCitric acid monohydrate
CAS5949-29-1
Molecular FormulaC6H10O8
Molecular Weight210.1388
InChIInChI=1S/C6H8O7.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2
InChIKey YASYEJJMZJALEJ-UHFFFAOYSA-N
SmilesC(C(O)=O)C(O)(C(O)=O)CC(O)=O.[H]O[H]
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MassMS-NW-9320 citric acid C6H8O7 H2O (Mass of molecular ion: 192)
Source Temperature: 200 °C Sample Temperature: 160 °C Direct, 75 eV
14.0 2.1 15.0 6.6 17.0 4.2 18.0 21.5 19.0 1.3 26.0 1.4 27.0 4.5 28.0 12.6 29.0 6.9 31.0 4.7 37.0 1.4 38.0 2.6 39.0 12.4 40.0 8.5 41.0 4.3 42.0 53.7 43.0 76.1 44.0 30.8 45.0 18.8 53.0 1.1 55.0 2.6 56.0 35.5 57.0 4.1 58.0 3.4 60.0 38.3 61.0 3.8 67.0 1.1 68.0 3.1 69.0 16.9 71.0 1.6 74.0 1.2 84.0 56.7 85.0 4.2 86.0 2.0 87.0 61.8 88.0 2.6 102.0 40.2 103.0 2.0 105.0 1.0 111.0 40.2 112.0 5.3 113.0 1.0 115.0 4.1 129.0 100.0 130.0 6.4 131.0 1.1 133.0 1.0 139.0 3.5 147.0 17.1 148.0 1.1 157.0 1.7 175.0 2.4
90 MHz in D2O
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1H NMR 89.56 MHz C6 H8 O7 0.035 g : 0.5 ml D2O citric acid 
Assign. Shift(ppm)
B *1 3.011 C *1 2.883 THE SOLVENT SIGNAL REMOVED. J(B,C)=-15.8HZ
Hz ppm Int.282.75 3.158 192 281.56 3.144 29 271.31 3.030 34 266.94 2.981 944 264.38 2.952 103 260.75 2.912 1000 256.75 2.867 55 256.19 2.861 47 255.19 2.850 36 254.56 2.843 33 254.25 2.839 31 253.81 2.834 29 253.00 2.825 27 244.94 2.735 203
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
