TRANS-ACONITIC ACID(4023-65-8) MS
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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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