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MassMS-NW-9188 quinic acid C7H12O6 (Mass of molecular ion: 192)
Source Temperature: 200 °C Sample Temperature: 90 °C Direct, 75 eV
15.0 4.1 17.0 2.0 18.0 12.0 19.0 5.9 27.0 9.1 28.0 6.8 29.0 15.6 30.0 1.2 31.0 10.6 39.0 7.7 40.0 2.8 41.0 22.3 42.0 8.7 43.0 88.2 44.0 19.6 45.0 9.4 47.0 2.8 53.0 6.2 54.0 1.7 55.0 22.8 56.0 4.7 57.0 54.4 58.0 13.7 59.0 4.3 60.0 100.0 61.0 6.2 62.0 1.0 65.0 2.1 66.0 1.3 67.0 3.2 68.0 2.8 69.0 55.2 70.0 11.4 71.0 35.0 72.0 2.9 73.0 12.6 74.0 2.8 81.0 3.1 82.0 3.6 83.0 18.9 84.0 9.7 85.0 22.0 86.0 8.7 87.0 22.6 88.0 1.5 89.0 24.1 90.0 1.2 93.0 1.0 94.0 1.4 95.0 1.6 97.0 15.2 98.0 1.1 99.0 1.7 100.0 38.2 101.0 2.8 102.0 2.8 109.0 1.9 110.0 7.1 111.0 82.5 112.0 17.2 113.0 13.0 114.0 1.9 115.0 9.2 117.0 1.9 118.0 57.1 119.0 2.7 120.0 1.4 127.0 3.6 128.0 9.7 129.0 29.4 130.0 7.8 138.0 6.7 139.0 1.2 147.0 39.0 148.0 9.4 156.0 12.0 157.0 1.8 174.0 1.8 193.0 2.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H12 O6 0.040 g : 0.5 ml DMSO-d6 quinic acid 
Assign. Shift(ppm)
A *1 12. B *1 5.4 C *1 4.6 D 3.891 E 3.758 F 3.254 G 1.88 J 1.87 K 1.759 L 1.719 J(G,L)=-13.2HZ J(K,J)=-13.4HZ J(E,F)=7.6HZ J(D,F)=2.9HZ J(D,J)=J(D,K)=5.4HZ J(E,L)=8.5HZ J(E,G)=4.4HZ
Hz ppm Int.2162.60 5.412 44 1833.74 4.589 150 1561.04 3.907 282 1557.86 3.899 511 1555.18 3.892 558 1552.49 3.885 527 1549.07 3.877 283 1512.70 3.786 252 1508.30 3.775 288 1504.15 3.764 448 1500.49 3.755 438 1496.09 3.744 332 1491.70 3.733 278 1305.91 3.268 581 1302.98 3.261 579 1298.34 3.249 560 1295.41 3.242 531 759.03 1.900 403 755.62 1.891 616 753.17 1.885 327 751.22 1.880 301 745.36 1.866 794 742.19 1.858 1000 738.28 1.848 420 715.33 1.790 371 713.87 1.787 369 709.72 1.776 399 708.01 1.772 374 701.90 1.757 258 699.95 1.752 261 696.04 1.742 710 687.01 1.720 515 682.86 1.709 393 677.98 1.697 72 673.83 1.687 348
D2O
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
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