脫氧可的松(152-58-9)質(zhì)譜(MS)
InChI:InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
Smiles:C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@](O)(C(=O)CO)CC3)CC2
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Mass
MS-IW-3472
17,21-dihydroxy-4-pregnene-3,20-dione
C21H30O4 (Mass of molecular ion: 346)
Source Temperature: 190 °C
Sample Temperature: 190 °C
Direct, 75 eV
18.0 3.6
27.0 5.3
28.0 3.5
29.0 12.3
30.0 5.6
31.0 7.8
32.0 1.4
39.0 9.4
40.0 2.1
41.0 27.5
42.0 5.2
43.0 15.0
45.0 1.4
51.0 2.9
52.0 2.1
53.0 14.0
54.0 2.3
55.0 28.4
56.0 1.9
57.0 3.9
58.0 1.2
60.0 5.8
63.0 1.0
65.0 9.0
66.0 4.0
67.0 25.0
68.0 3.6
69.0 6.9
71.0 3.8
73.0 1.4
77.0 26.5
78.0 6.9
79.0 38.6
80.0 6.1
81.0 21.2
82.0 3.3
83.0 7.0
84.0 1.3
85.0 2.3
86.0 3.9
87.0 3.2
89.0 1.0
91.0 43.0
92.0 8.2
93.0 29.5
93.5 1.3
94.0 9.9
95.0 22.8
96.0 6.0
97.0 24.6
98.0 2.6
99.0 2.0
100.0 1.4
101.0 1.9
103.0 4.8
104.0 3.1
105.0 32.5
106.0 10.4
107.0 35.9
108.0 12.4
109.0 31.6
110.0 7.9
111.0 7.0
112.0 1.0
113.0 1.9
114.0 1.0
115.0 7.3
116.0 3.5
117.0 11.8
118.0 4.9
119.0 25.5
120.0 11.7
121.0 28.3
122.0 21.8
123.0 35.6
124.0 66.9
125.0 9.7
126.0 1.9
127.0 3.0
128.0 5.2
129.0 8.2
129.5 2.2
130.0 3.8
131.0 17.4
132.0 6.1
133.0 20.8
134.0 11.8
135.0 15.0
136.0 16.2
137.0 13.6
138.0 3.9
139.0 1.6
141.0 3.6
142.0 2.8
143.0 8.5
144.0 7.3
145.0 24.5
146.0 10.8
147.0 25.6
148.0 28.9
149.0 20.4
150.0 11.4
151.0 3.8
152.0 1.6
153.0 1.4
155.0 4.2
156.0 2.9
157.0 9.0
158.0 4.3
159.0 16.4
160.0 6.9
161.0 13.7
162.0 11.0
163.0 12.7
164.0 4.6
165.0 3.6
166.0 1.1
167.0 1.2
169.0 4.1
170.0 2.8
171.0 8.0
172.0 4.6
173.0 14.8
174.0 12.0
175.0 12.0
176.0 5.3
177.0 5.2
178.0 1.8
179.0 1.5
180.0 1.3
181.0 1.7
182.0 1.0
183.0 5.1
184.0 2.8
185.0 9.0
186.0 5.3
187.0 14.9
188.0 6.8
189.0 5.9
190.0 3.7
191.0 2.6
192.0 2.0
193.0 1.9
195.0 2.4
196.0 1.1
197.0 4.5
198.0 3.5
199.0 6.4
200.0 11.6
201.0 21.3
202.0 8.6
203.0 6.1
204.0 2.3
205.0 1.5
209.0 3.3
210.0 1.3
211.0 9.4
212.0 4.1
213.0 8.6
214.0 4.7
215.0 9.9
216.0 6.1
217.0 3.1
218.0 1.0
223.0 1.8
224.0 2.6
225.0 6.4
226.0 6.5
227.0 12.6
228.0 6.4
229.0 50.7
230.0 13.8
231.0 5.8
232.0 1.9
235.0 1.0
237.0 1.3
238.0 1.1
239.0 2.4
240.0 2.3
241.0 3.4
242.0 41.3
243.0 28.3
244.0 74.6
245.0 17.5
246.0 4.1
247.0 1.1
251.0 3.0
252.0 1.5
253.0 5.5
254.0 1.9
255.0 2.5
256.0 2.6
257.0 3.0
258.0 6.0
259.0 3.5
260.0 1.8
265.0 2.2
267.0 3.8
268.0 4.3
269.0 16.4
270.0 6.7
271.0 11.9
272.0 11.7
273.0 4.1
274.0 16.1
275.0 3.2
280.0 1.6
281.0 1.6
283.0 6.6
284.0 2.4
285.0 4.7
286.0 54.0
287.0 63.5
288.0 16.1
289.0 2.4
295.0 1.2
296.0 1.0
297.0 8.1
298.0 16.8
299.0 13.0
300.0 4.8
301.0 11.9
302.0 3.0
310.0 1.0
313.0 3.9
314.0 9.0
315.0 2.8
316.0 100.0
317.0 22.4
318.0 4.4
328.0 11.4
329.0 2.9
330.0 1.2
331.0 1.6
346.0 20.3
347.0 4.8