秦皮甲素(531-75-9)紅外圖譜(IR2)
InChI:InChI=1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/s3
InChIKey: XHCADAYNFIFUHF-CMRCPWKJNA-N
Smiles:C12C=CC(=O)OC=1C=C(O)C(O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)=C2 |&1:12,13,15,16,18,r|
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Mass
MS-NW-0522
esculin
C15H16O9 1.5H2O (Mass of molecular ion: 340)
Source Temperature: 230 °C
Sample Temperature: 280 °C
Direct, 75 eV
14.0 1.2
15.0 3.3
17.0 1.0
18.0 5.5
19.0 3.6
26.0 2.3
27.0 7.0
28.0 6.1
29.0 11.3
30.0 1.8
31.0 9.2
37.0 2.0
38.0 4.0
39.0 9.6
40.0 2.6
41.0 6.7
42.0 9.4
43.0 12.9
44.0 5.2
45.0 6.9
47.0 4.1
49.0 1.8
50.0 10.1
51.0 14.0
52.0 6.7
53.0 7.3
54.0 1.8
55.0 8.5
56.0 6.5
57.0 18.2
58.0 1.2
60.0 30.5
61.0 6.6
62.0 2.4
63.0 3.1
64.0 1.4
65.0 5.7
66.0 8.3
67.0 1.9
68.0 1.7
69.0 16.1
70.0 5.4
71.0 5.4
72.0 2.7
73.0 19.3
74.0 4.7
75.0 6.5
76.0 11.8
77.0 2.4
78.0 1.0
79.0 8.6
80.0 5.7
81.0 4.6
82.0 1.1
83.0 1.5
84.0 1.1
85.0 6.1
86.0 1.1
87.0 3.6
89.0 2.1
91.0 2.4
92.0 1.3
93.0 1.6
94.0 9.7
95.0 1.6
96.0 1.0
97.0 3.2
98.0 3.4
99.0 1.8
101.0 1.2
102.0 1.3
103.0 1.4
104.0 6.2
105.0 1.5
108.0 1.6
109.0 1.6
113.0 1.2
115.0 1.3
120.0 1.0
121.0 6.5
122.0 3.2
126.0 1.2
127.0 2.1
132.0 3.3
144.0 1.4
145.0 2.4
148.0 1.5
149.0 2.5
150.0 86.1
151.0 7.9
152.0 1.1
177.0 2.6
178.0 100.0
179.0 11.2
180.0 1.5