甲氨蝶呤(59-05-2)紅外圖譜(IR1)
分子式:C20H22N8O5
分子量: 454.45
InChI:InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/s3
InChIKey: FBOZXECLQNJBKD-VHLFKADZNA-N
Smiles:NC1=NC(N)=NC2=NC=C(CN(C3C=CC(C(=O)N[C@H](C(=O)O)CCC(=O)O)=CC=3)C)N=C12 |&1:19,r|
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Mass
MS2006-03286WA
L-(+)-ametopterin
C20H22N8O5 (H2O) (Mass of molecular ion: 454)
Source Temperature: 250 °C
Sample Temperature: 295 °C
Direct, 70 eV
comment: pattern varys. middle stage pattern is recorded.
17.0 1.7
18.0 6.0
26.0 3.1
27.0 6.3
28.0 21.9
29.0 3.7
30.0 9.9
31.0 1.1
32.0 1.1
37.0 1.1
38.0 2.5
39.0 7.6
40.0 1.9
41.0 11.5
42.0 3.2
43.0 5.9
44.0 22.6
45.0 4.0
50.0 4.2
51.0 5.4
52.0 3.4
52.5 1.0
53.0 2.7
54.0 3.4
55.0 3.6
56.0 9.1
57.0 1.1
61.5 1.5
62.0 1.7
63.0 3.8
64.0 3.0
65.0 8.1
66.0 3.8
66.5 1.4
67.0 1.7
68.0 2.5
69.0 1.3
73.0 1.6
74.0 2.5
75.0 2.3
76.0 3.0
77.0 12.7
78.0 5.6
79.0 7.8
80.0 2.3
81.0 1.6
82.0 1.3
83.0 1.9
84.0 53.9
85.0 3.5
90.0 1.5
91.0 3.5
92.0 1.6
93.0 1.0
94.0 1.3
95.0 1.0
104.0 4.3
105.0 3.7
106.0 21.0
107.0 12.3
108.0 3.4
109.0 1.5
110.0 1.0
118.0 1.0
120.0 2.1
121.0 1.8
122.0 1.6
124.0 2.5
129.0 2.4
132.0 2.7
133.0 3.8
134.0 43.3
135.0 8.4
136.0 1.0
137.0 1.1
148.0 9.8
149.0 7.5
150.0 67.7
151.0 100.0
152.0 9.0
153.0 1.2
159.0 1.4
160.0 1.0
164.0 1.6
175.0 17.5
176.0 49.6
177.0 5.5
222.0 1.4
261.0 2.3
262.0 1.2
281.0 2.4
325.0 1.7