Melatonine(73-31-4) MS
Product NameMelatonine
CAS73-31-4
Molecular FormulaC13H16N2O2
Molecular Weight232.28
InChIInChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKey DRLFMBDRBRZALE-UHFFFAOYSA-N
SmilesC(NCCC1C2=C(NC=1)C=CC(OC)=C2)(=O)C
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MassMS-NW-7348 N-acetyl-5-methoxytryptamine C13H16N2O2 (Mass of molecular ion: 232)
Source Temperature: 170 °C Sample Temperature: 150 °C Direct, 75 eV
30.0 5.2 39.0 1.0 43.0 5.5 51.0 1.3 63.0 2.0 76.0 1.0 77.0 2.0 89.0 3.7 90.0 3.4 91.0 1.1 102.0 1.7 103.0 1.6 115.0 1.4 116.0 2.6 117.0 11.1 118.0 1.9 128.0 1.3 129.0 1.9 130.0 4.7 131.0 1.2 142.0 1.0 144.0 2.7 145.0 17.5 146.0 3.4 147.0 1.0 158.0 10.5 159.0 4.0 160.0 100.0 161.0 11.5 162.0 1.2 172.0 2.2 173.0 98.6 174.0 13.0 175.0 1.4 189.0 1.5 232.0 27.1 233.0 4.1
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C13 H16 N2 O2 0.040 g : 0.5 ml CDCl3 N-acetyl-5-methoxytryptamine 
Assign. Shift(ppm)
A 8.37 B 7.248 C 7.028 D 6.984 E 6.860 F 5.70 G 3.845 J 3.571 K 2.926 L 1.916
Hz ppm Int.3346.80 8.375 41 3346.31 8.374 41 2900.88 7.259 165 2892.46 7.238 162 2810.30 7.032 130 2807.86 7.026 135 2792.24 6.987 119 2789.92 6.981 117 2747.07 6.874 96 2744.63 6.868 88 2738.16 6.852 87 2735.84 6.846 79 2280.88 5.708 30 2280.27 5.706 30 2279.91 5.705 30 2279.30 5.704 30 1542.48 3.860 41 1536.99 3.846 1000 1437.26 3.597 58 1430.54 3.580 148 1424.44 3.565 151 1417.85 3.548 64 1176.27 2.944 107 1169.56 2.927 204 1162.72 2.910 98 765.87 1.917 904
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1H NMR 89.56 MHz C13 H16 N2 O2 0.043 g : 0.5 ml CDCl3 N-acetyl-5-methoxytryptamine Assign. Shift(ppm)
A 8.35 B 7.234 C 7.03 D 6.98 E 6.863 F 5.71 G 3.842 J 3.564 K 2.926 L 1.911
Hz ppm Int.653.50 7.297 96 653.06 7.292 91 644.69 7.199 152 644.19 7.193 143 630.56 7.041 98 628.38 7.017 137 626.00 6.990 108 623.75 6.965 103 618.94 6.911 110 616.44 6.883 77 610.19 6.814 66 607.81 6.787 51 344.06 3.842 1000 322.75 3.604 109 316.63 3.536 122 310.50 3.467 61 268.06 2.994 104 261.44 2.920 169 254.63 2.844 67 171.19 1.912 839
in CDCl3
KBr disc
nujol mull
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