4023-65-8

trans-Aconitic acid(4023-65-8) IR1

Product Nametrans-Aconitic acid

CAS 4023-65-8

Molecular FormulaC6H6O6

Molecular Weight174.11

InChIInChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

InChIKey GTZCVFVGUGFEME-HNQUOIGGSA-N

SmilesC(/C(O)=O)=C(\C(O)=O)/CC(O)=O

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trans-Aconitic acid(4023-65-8) IR1
Mass

MS-NW-1756          
(E)-1,2,3-propenetricarboxylic acid
C6H6O6              (Mass of molecular ion:    174)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      12.0       1.2
      14.0       1.3
      15.0       1.6
      16.0       3.9
      17.0       6.2
      18.0      26.5
      25.0       2.2
      26.0       4.0
      27.0       7.1
      28.0      10.8
      29.0       8.1
      31.0       2.6
      36.0       2.3
      37.0      12.4
      38.0      22.0
      39.0     100.0
      40.0      57.9
      41.0      17.9
      42.0      10.7
      43.0      11.2
      44.0      66.8
      45.0      33.5
      46.0       1.2
      53.0       5.9
      55.0       8.7
      56.0       2.4
      57.0       3.4
      58.0       4.7
      60.0       2.1
      66.0       7.3
      67.0       8.9
      68.0      34.1
      69.0       7.0
      79.0       1.2
      82.0       1.3
      83.0       2.5
      84.0      39.1
      85.0       5.2
      86.0       7.4
      94.0       3.0
     111.0       3.5
     112.0      25.5
     113.0       2.1
     128.0       4.0
     129.0       1.5
     130.0       2.9
     138.0      16.2
     139.0       4.7
     156.0       3.5