PALUSTRICACID(1945-53-5) MS
Product NamePALUSTRICACID
CAS1945-53-5
Molecular FormulaC20H30O2
Molecular Weight302.45
InChIInChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
InChIKey MLBYBBUZURKHAW-MISYRCLQSA-N
Smiles[C@@]1(C)(C(O)=O)[C@@]2([H])[C@@](C)(C3=C(CC2)C=C(C(C)C)CC3)CCC1
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MassMS-IW-7220 palustric acid C20H30O2 (Mass of molecular ion: 302)
Source Temperature: 170 °C Sample Temperature: 160 °C Direct, 75 eV
17.0 2.9 18.0 15.0 27.0 3.1 28.0 7.3 29.0 3.8 39.0 4.2 40.0 1.1 41.0 17.5 42.0 1.9 43.0 15.8 44.0 3.0 45.0 1.4 51.0 1.6 53.0 4.2 55.0 12.3 56.0 1.1 57.0 2.9 65.0 3.5 67.0 8.9 68.0 1.0 69.0 8.5 70.0 1.2 71.0 1.9 76.0 1.6 77.0 9.1 78.0 3.2 79.0 12.5 80.0 1.8 81.0 13.3 82.0 2.1 83.0 4.1 84.0 1.3 85.0 1.4 86.0 1.3 87.0 1.6 89.0 1.8 91.0 27.9 92.0 9.6 93.0 19.4 94.0 2.5 95.0 9.3 96.0 1.8 97.0 3.0 99.0 1.3 100.0 1.1 101.0 1.0 102.0 1.0 103.0 2.8 104.0 2.4 105.0 32.7 106.0 11.1 107.0 15.9 108.0 4.1 109.0 15.1 110.0 1.7 111.0 1.4 112.0 1.0 113.0 1.1 115.0 10.4 116.0 3.5 117.0 17.7 118.0 3.6 119.0 13.3 120.0 3.4 121.0 13.6 122.0 4.6 123.0 7.4 125.0 1.1 127.0 3.2 128.0 10.3 128.5 1.8 129.0 17.0 130.0 4.8 131.0 31.8 132.0 5.9 133.0 20.7 134.0 11.2 135.0 23.8 136.0 28.3 137.0 4.1 139.0 2.9 141.0 10.7 142.0 6.7 143.0 18.1 144.0 4.4 145.0 12.7 146.0 7.0 147.0 9.9 148.0 20.8 149.0 30.0 150.0 6.4 151.0 3.3 152.0 3.3 153.0 5.0 154.0 3.0 155.0 10.3 156.0 4.3 157.0 17.4 158.0 4.5 159.0 15.8 160.0 5.2 161.0 4.6 162.0 3.2 163.0 1.0 165.0 4.8 166.0 2.3 167.0 5.9 168.0 2.5 169.0 6.5 170.0 2.8 171.0 9.0 172.0 3.7 173.0 8.8 174.0 2.6 175.0 2.8 178.0 2.7 179.0 4.3 180.0 1.6 181.0 4.0 182.0 2.1 183.0 8.2 184.0 3.1 185.0 22.4 186.0 6.2 187.0 10.1 188.0 4.0 189.0 2.0 191.0 1.7 192.0 1.3 193.0 2.6 194.0 1.2 195.0 3.4 196.0 2.0 197.0 9.1 198.0 4.5 199.0 9.0 200.0 3.0 201.0 6.5 202.0 2.5 203.0 2.2 205.0 1.5 206.0 1.6 207.0 2.2 209.0 2.6 210.0 1.1 211.0 5.0 212.0 2.6 213.0 28.2 214.0 6.7 215.0 4.4 216.0 1.6 217.0 1.1 219.0 1.2 221.0 1.2 222.0 1.0 223.0 3.1 224.0 1.4 225.0 5.3 226.0 2.0 227.0 2.6 228.0 1.4 231.0 2.0 233.0 1.2 235.0 1.3 237.0 3.3 238.0 1.8 239.0 19.0 240.0 5.8 241.0 44.9 242.0 9.7 243.0 7.4 244.0 1.5 245.0 1.0 248.0 1.3 249.0 1.5 250.0 1.5 251.0 1.3 252.0 3.9 253.0 1.3 254.0 10.6 255.0 3.7 256.0 30.9 257.0 10.7 258.0 7.2 259.0 28.8 260.0 5.5 264.0 1.4 266.0 1.3 269.0 1.2 285.0 8.8 286.0 2.3 287.0 79.9 288.0 16.8 289.0 2.3 300.0 3.1 301.0 1.6 302.0 100.0 303.0 22.2 304.0 2.9
in CDCl3
