ABIETIC ACID(514-10-3) MS
Product NameABIETIC ACID
CAS514-10-3
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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
InChIKey RSWGJHLUYNHPMX-ONCXSQPRSA-N
Smiles[C@@]1(C)(C(O)=O)[C@@]2([H])[C@@](C)([C@]3([H])C(=CC2)C=C(C(C)C)CC3)CCC1
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MassMS-IW-7219 abietic acid C20H30O2 (Mass of molecular ion: 302)
Source Temperature: 170 °C Sample Temperature: 150 °C Direct, 75 eV
17.0 2.1 18.0 10.3 27.0 3.4 28.0 6.3 29.0 4.4 39.0 4.1 41.0 17.6 42.0 1.5 43.0 16.9 44.0 3.2 45.0 1.5 51.0 1.4 53.0 4.5 55.0 12.9 56.0 1.0 57.0 2.4 65.0 3.6 67.0 9.3 69.0 7.3 71.0 1.6 76.0 1.0 77.0 9.4 78.0 3.1 79.0 13.2 80.0 2.1 81.0 13.6 82.0 1.7 83.0 3.0 85.0 1.1 86.0 1.0 87.0 1.6 89.0 1.5 91.0 27.9 92.0 11.0 93.0 19.4 94.0 2.6 95.0 9.0 96.0 1.5 97.0 3.2 99.0 1.0 100.0 1.1 103.0 2.9 104.0 2.8 105.0 31.2 106.0 5.8 107.0 11.3 108.0 3.0 109.0 13.5 110.0 2.3 111.0 1.5 113.0 1.0 115.0 8.9 116.0 3.1 117.0 14.7 118.0 3.2 119.0 13.6 120.0 3.3 121.0 18.4 122.0 4.2 123.0 7.6 125.0 1.2 127.0 2.7 128.0 8.3 128.5 2.2 129.0 12.4 130.0 3.8 131.0 33.1 132.0 5.8 133.0 16.5 134.0 11.9 135.0 27.4 136.0 46.0 137.0 6.4 139.0 4.4 141.0 8.1 142.0 4.9 143.0 14.8 144.0 3.7 145.0 11.7 146.0 6.5 147.0 8.4 148.0 14.1 149.0 10.3 150.0 2.3 151.0 2.3 152.0 2.5 153.0 3.8 154.0 2.3 155.0 7.6 156.0 3.0 157.0 16.7 158.0 3.9 159.0 10.0 160.0 3.5 161.0 3.8 162.0 2.1 165.0 3.9 166.0 1.9 167.0 6.0 168.0 2.0 169.0 5.1 170.0 1.9 171.0 7.7 172.0 2.9 173.0 6.9 174.0 2.0 175.0 2.1 178.0 2.5 179.0 3.0 180.0 1.3 181.0 3.2 182.0 1.5 183.0 6.3 184.0 2.1 185.0 14.2 186.0 4.0 187.0 9.3 188.0 3.1 189.0 1.9 191.0 1.4 192.0 1.1 193.0 2.7 194.0 1.0 195.0 3.4 196.0 1.4 197.0 6.8 198.0 2.8 199.0 5.8 200.0 2.2 201.0 5.8 202.0 2.1 203.0 1.6 205.0 1.2 207.0 1.5 209.0 1.9 211.0 3.7 212.0 1.8 213.0 28.1 214.0 6.3 215.0 3.0 216.0 1.0 217.0 1.0 218.0 1.0 219.0 1.0 223.0 2.5 224.0 1.0 225.0 2.7 226.0 1.1 227.0 1.5 228.0 1.0 231.0 1.3 233.0 1.3 235.0 1.7 237.0 3.9 238.0 1.4 239.0 12.9 240.0 3.6 241.0 33.6 242.0 7.1 243.0 4.2 248.0 1.6 250.0 2.0 251.0 1.0 252.0 4.3 253.0 1.4 254.0 10.7 255.0 4.0 256.0 26.5 257.0 9.9 258.0 4.6 259.0 40.4 260.0 7.7 261.0 1.0 285.0 4.2 286.0 1.0 287.0 24.8 288.0 5.1 298.0 1.6 300.0 2.7 301.0 1.5 302.0 100.0 303.0 22.7 304.0 2.8
in CDCl3
KBr disc
nujol mull
