518-75-2

桔霉素(518-75-2)质谱(MS)

产品名称:桔霉素

CAS:518-75-2

分子式:C13H14O5

分子量: 250.25

InChI:InChI=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

IR1

IR2

Raman

Mass

MS-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