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MassMS-NW-2137 thiamin pyrophosphate chloride C12H19ClN4O7P2S (Mass of molecular ion: 460)
Source Temperature: 230 °C Sample Temperature: 230 °C Direct, 75 eV
14.0 1.3 15.0 5.0 16.0 16.1 17.0 23.8 18.0 67.4 26.0 3.6 27.0 10.4 28.0 9.6 29.0 3.2 30.0 4.7 31.0 7.4 32.0 2.3 33.0 2.0 34.0 5.4 35.0 5.3 36.0 49.2 37.0 3.0 38.0 16.4 39.0 16.0 40.0 7.1 41.0 17.3 42.0 23.2 43.0 6.3 44.0 5.3 45.0 30.7 46.0 1.6 47.0 2.7 50.0 2.7 51.0 4.9 52.0 6.7 53.0 13.5 54.0 7.2 55.0 6.4 56.0 1.3 57.0 1.3 58.0 23.0 59.0 15.4 60.0 1.7 61.0 1.1 63.0 1.9 64.0 1.4 65.0 6.8 66.0 2.8 67.0 2.2 68.0 3.2 69.0 6.0 70.0 4.1 71.0 14.1 72.0 5.3 73.0 1.3 78.0 1.4 79.0 2.3 80.0 6.0 81.0 4.9 82.0 1.5 83.0 3.0 84.0 3.2 85.0 26.0 86.0 5.2 87.0 2.3 92.0 2.8 93.0 1.4 94.0 2.2 96.0 1.4 97.0 24.2 98.0 17.1 99.0 4.8 100.0 2.1 106.0 1.1 107.0 1.0 109.0 1.8 110.0 1.2 111.0 1.3 112.0 100.0 113.0 35.8 114.0 7.0 115.0 1.7 120.0 2.1 121.0 1.4 122.0 9.2 123.0 5.6 124.0 8.6 125.0 54.7 126.0 7.3 127.0 5.1 133.0 1.1 137.0 1.4 138.0 8.0 139.0 3.7 140.0 1.4 141.0 1.0 143.0 30.2 144.0 2.5 145.0 2.0 147.0 2.9 148.0 1.8 153.0 1.0 160.0 1.0 161.0 12.8 162.0 6.7 163.0 1.5 174.0 1.1 175.0 1.0 200.0 1.0 233.0 1.1 241.0 1.0 242.0 2.9 245.0 3.7 246.0 5.7 247.0 1.3 264.0 1.5
400 MHz in D2O
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1H NMR 399.65 MHz C12 H19 Cl N4 O7 P2 S 0.028 g : 0.5 ml D2O thiamin pyrophosphate chloride 
Assign. Shift(ppm)
A 9.679 B 7.955 C 5.569 D 4.209 E 3.338 F *1 2.629 G *1 2.557 SOLVENT PEAK REMOVED
Hz ppm Int.3868.56 9.680 263 3179.47 7.956 235 2231.90 5.585 26 2225.80 5.570 341 1691.28 4.232 59 1685.33 4.218 126 1679.53 4.203 129 1673.58 4.188 60 1338.65 3.350 103 1337.43 3.347 94 1333.47 3.337 170 1327.82 3.323 103 1050.87 2.630 1000 1044.77 2.615 25 1044.01 2.613 22 1021.88 2.557 869
in D2O
KBr disc
nujol mull
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