ACCESSION: MSBNK-PFOS_research_group-FFF00058
RECORD_TITLE: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.03.01)
AUTHORS: Atsushi Yamamoto
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.
CH$NAME: 1,4-Androstadiene-3,17-dione
CH$COMPOUND_CLASS: Natural Product; Anabolic Steroid
CH$FORMULA: C19H24O2
CH$EXACT_MASS: 284.17763
CH$SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
CH$IUPAC: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
CH$LINK: CAS
897-06-3
CH$LINK: INCHIKEY
LUJVUUWNAPIQQI-QAGGRKNESA-N
CH$LINK: COMPTOX
DTXSID00862463
AC$INSTRUMENT: API2000
AC$INSTRUMENT_TYPE: LC-APPI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 171.000000
MS$FOCUSED_ION: PRECURSOR_M/Z 267.300000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-00di-2910000000-d9af7cc7fbe8d5314eb4
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
38.500000 1850.500000 1
38.900002 9252.500000 1
39.400000 5551.500000 1
40.000000 1850.500000 1
40.299999 7402.000000 1
41.129091 203555.000000 3
41.799999 5551.500000 1
43.011297 442269.500000 7
44.200001 1850.500000 1
44.900002 5551.500000 1
45.250000 3701.000000 1
46.799999 1850.500000 1
51.027273 20355.500000 1
51.500000 3701.000000 1
51.900002 3701.000000 1
52.400002 5551.500000 1
53.168421 70319.000000 1
54.058332 22206.000000 1
55.057164 1213928.000000 19
56.200001 3701.000000 1
56.400002 3701.000000 1
57.027777 33309.000000 1
57.700001 1850.500000 1
58.700001 1850.500000 1
59.200001 1850.500000 1
60.950001 3701.000000 1
61.299999 1850.500000 1
62.799999 1850.500000 1
63.099998 3701.000000 1
63.299999 3701.000000 1
63.800001 5551.500000 1
65.094846 358997.000000 6
67.098919 6502657.000000 101
69.103114 1545167.500000 24
70.599998 3701.000000 1
71.400002 11103.000000 1
71.900002 1850.500000 1
72.300003 1850.500000 1
72.599998 3701.000000 1
72.900002 3701.000000 1
73.300003 1850.500000 1
73.800003 1850.500000 1
75.133331 11103.000000 1
75.400002 7402.000000 1
77.068077 2886780.000000 45
79.037068 23094240.000000 358
81.108602 12435360.000000 193
82.000000 22206.000000 1
83.071199 231312.500000 4
83.699997 9252.500000 1
84.599998 3701.000000 1
84.900002 1850.500000 1
85.400002 5551.500000 1
85.699997 1850.500000 1
87.400002 5551.500000 1
87.599998 1850.500000 1
87.800003 7402.000000 1
88.199997 7402.000000 1
88.500000 11103.000000 1
91.053152 17790707.000000 276
93.092707 16034582.500000 249
95.052479 10677385.000000 166
96.400002 3701.000000 1
96.800003 9252.500000 1
97.025000 14804.000000 1
98.900002 1850.500000 1
99.099998 1850.500000 1
99.599998 3701.000000 1
100.400002 1850.500000 1
100.699997 1850.500000 1
100.900002 1850.500000 1
101.149998 3701.000000 1
101.500000 5551.500000 1
103.191965 414512.000000 6
105.057915 9866866.000000 153
107.047641 29733834.000000 461
109.106563 4624399.500000 72
110.300003 1850.500000 1
110.900002 1850.500000 1
111.124998 7402.000000 1
112.400002 1850.500000 1
112.850002 3701.000000 1
113.199997 9252.500000 1
113.562499 14804.000000 1
115.060520 1565523.000000 24
117.096016 3158803.500000 49
119.094940 6289849.500000 98
121.077213 18986130.000000 294
123.099998 22206.000000 1
124.000000 3701.000000 1
124.500000 7402.000000 1
125.300003 12953.500000 1
125.916668 33309.000000 1
128.083494 9282108.000000 144
129.089458 2562942.500000 40
131.148162 2920089.000000 45
132.136484 2231703.000000 35
133.113277 1310154.000000 20
135.067857 1036280.000000 16
136.100006 1850.500000 1
136.300003 1850.500000 1
136.899994 3701.000000 1
137.500000 1850.500000 1
138.100006 1850.500000 1
138.600006 3701.000000 1
138.800003 5551.500000 1
141.124272 2988557.500000 46
143.097607 7266913.500000 113
145.087292 11998642.000000 186
147.120618 42272822.000000 655
148.399994 18505.000000 1
149.057141 77721.000000 1
150.200000 9252.500000 1
151.207547 98076.500000 2
152.163018 490382.500000 8
153.114324 1369370.000000 21
155.081133 5649576.500000 88
158.120957 11408332.500000 177
159.109757 19876220.500000 308
161.111852 2997810.000000 46
162.300003 1850.500000 1
162.899994 1850.500000 1
163.100006 3701.000000 1
163.500000 1850.500000 1
164.014289 25907.000000 1
165.092499 740200.000000 11
167.150818 1019625.500000 16
168.185365 910446.000000 14
169.137331 2468567.000000 38
171.071344 64434410.000000 999
173.140595 32091371.000000 498
175.118488 440419.000000 7
175.800003 11103.000000 1
178.183445 1944875.500000 30
179.156171 1739470.000000 27
181.107585 2927491.000000 45
182.183726 1569224.000000 24
183.153786 3103288.500000 48
185.140761 5547799.000000 86
187.173757 817921.000000 13
188.699997 16654.500000 1
189.083336 22206.000000 1
189.540002 27757.500000 1
190.072227 33309.000000 1
190.399994 40711.000000 1
191.151666 333090.000000 5
193.168928 4609595.500000 71
195.197338 2642514.000000 41
196.131718 6417534.000000 99
197.166247 7061508.000000 109
198.222449 1088094.000000 17
199.195076 2329779.500000 36
200.150002 14804.000000 1
200.500000 1850.500000 1
201.066667 44412.000000 1
202.100006 3701.000000 1
202.399994 7402.000000 1
202.699997 1850.500000 1
203.199997 14804.000000 1
203.500000 5551.500000 1
203.899994 11103.000000 1
205.104877 227611.500000 4
206.025290 160993.500000 2
207.154978 854931.000000 13
209.170866 1880108.000000 29
211.161787 16232586.000000 252
212.194650 3597372.000000 56
213.284617 144339.000000 2
215.250000 3701.000000 1
215.849998 7402.000000 1
216.500000 3701.000000 1
216.699997 1850.500000 1
217.240002 9252.500000 1
217.500000 5551.500000 1
218.028573 12953.500000 1
218.300003 9252.500000 1
218.500000 7402.000000 1
219.105129 144339.000000 2
221.187963 399708.000000 6
223.201374 1615486.500000 25
224.169906 1180619.000000 18
225.208678 3752814.000000 58
227.349998 3701.000000 1
227.600006 1850.500000 1
229.399994 1850.500000 1
230.800003 1850.500000 1
231.199997 3701.000000 1
231.600006 1850.500000 1
231.800003 1850.500000 1
232.349998 7402.000000 1
232.800003 5551.500000 1
233.000000 7402.000000 1
233.275000 29608.000000 1
234.322222 49963.500000 1
235.160976 151741.000000 2
235.949997 11103.000000 1
237.215235 947456.000000 15
238.347801 336791.000000 5
239.236768 1580327.000000 25
241.100006 1850.500000 1
245.199997 1850.500000 1
246.000000 1850.500000 1
246.300003 1850.500000 1
247.264284 25907.000000 1
248.199997 3701.000000 1
248.500000 5551.500000 1
249.225001 59216.000000 1
250.205883 62917.000000 1
252.183620 858632.000000 13
253.000000 1850.500000 1
263.100006 3701.000000 1
264.000000 1850.500000 1
264.399994 1850.500000 1
264.600006 1850.500000 1
265.337835 68468.500000 1
267.237069 4293160.000000 67
268.349991 3701.000000 1
269.200012 1850.500000 1
277.399994 1850.500000 1
340.399994 1850.500000 1
//
