CITRININ(518-75-2) IR2
Molecular FormulaC13H14O5
Molecular Weight250.25
InChIInChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1
InChIKey CQIUKKVOEOPUDV-IYSWYEEDSA-N
Smiles[C@H]1(C)OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C
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MassMS-IW-6622 (3R-trans)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-2-benzopyran-7-carboxylic acid C13H14O5 (Mass of molecular ion: 250)
Source Temperature: 160 °C Sample Temperature: 150 °C Direct, 75 eV
18.0 2.9 27.0 4.7 28.0 2.6 29.0 3.2 39.0 8.6 40.0 1.2 41.0 6.7 43.0 9.2 44.0 18.4 45.0 1.4 50.0 1.9 51.0 7.6 52.0 3.8 53.0 6.7 55.0 4.6 62.0 1.2 63.0 4.4 64.0 2.2 65.0 8.8 66.0 2.9 67.0 4.6 69.0 6.7 74.0 1.6 75.0 1.5 76.0 1.0 77.0 13.1 78.0 4.0 79.0 8.0 80.0 2.3 81.0 1.9 87.0 1.5 88.0 1.3 89.0 2.5 90.0 1.2 91.0 15.5 92.0 3.5 93.0 4.6 94.0 2.1 95.0 1.6 101.0 1.8 102.0 4.2 103.0 4.7 104.0 1.5 105.0 5.7 106.0 1.9 107.0 5.3 108.0 2.4 109.0 1.2 115.0 5.3 116.0 2.9 117.0 5.1 118.0 5.8 119.0 5.7 120.0 2.1 121.0 6.7 122.0 1.8 128.0 1.3 129.0 2.0 130.0 1.1 131.0 3.7 132.0 2.4 133.0 5.3 134.0 3.6 135.0 7.9 136.0 4.2 143.0 1.2 145.0 6.5 146.0 9.3 147.0 6.0 148.0 3.8 149.0 9.9 150.0 2.5 158.0 1.4 159.0 5.1 160.0 4.4 161.0 13.0 162.0 4.7 163.0 13.9 164.0 8.4 165.0 1.0 171.0 1.7 173.0 6.4 174.0 1.7 175.0 12.3 176.0 9.0 177.0 17.0 178.0 4.6 186.0 2.4 187.0 3.4 188.0 7.8 189.0 17.0 190.0 18.8 191.0 30.9 192.0 4.0 199.0 1.1 203.0 27.1 204.0 44.3 205.0 8.3 206.0 88.3 207.0 12.7 208.0 1.7 214.0 23.4 215.0 5.0 216.0 1.0 217.0 66.1 218.0 9.1 219.0 1.2 231.0 8.5 232.0 48.9 233.0 8.3 234.0 1.1 250.0 100.0 251.0 21.1 252.0 3.0
KBr disc
nujol mull
