ACCESSION: MSBNK-PFOS_research_group-FFF00026
RECORD_TITLE: Coprostanone; LC-APPI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2011.01.24, modified 2011.06.20)
AUTHORS: Atsushi Yamamoto, PFOS.jp
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$NAME: Coprostanone
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C27H46O
CH$EXACT_MASS: 386.35487
CH$SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
CH$IUPAC: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
CH$LINK: CAS
601-53-6
CH$LINK: INCHIKEY
PESKGJQREUXSRR-JAGYRSRJSA-N
AC$INSTRUMENT: API2000, Applied
AC$INSTRUMENT_TYPE: LC-APPI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 387.399994
MS$FOCUSED_ION: PRECURSOR_M/Z 387.449000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000b-3922000000-f52efe977c937154af64
PK$NUM_PEAK: 324
PK$PEAK: m/z int. rel.int.
40.599998 1850.500000 1
41.000000 1850.500000 1
41.299999 3701.000000 1
42.400002 1850.500000 1
42.799999 3701.000000 1
43.000000 7402.000000 3
43.299999 1850.500000 1
43.500000 1850.500000 1
52.900002 1850.500000 1
54.500000 1850.500000 1
55.026666 27757.500000 10
55.799999 1850.500000 1
56.099998 11103.000000 4
57.036842 281276.000000 99
57.850000 3701.000000 1
58.200001 3701.000000 1
64.900002 1850.500000 1
65.099998 1850.500000 1
65.500000 1850.500000 1
67.015152 122133.000000 43
69.077406 442269.500000 156
70.099998 7402.000000 3
71.086666 277575.000000 98
77.000000 5551.500000 2
77.599998 1850.500000 1
77.800003 3701.000000 1
78.000000 1850.500000 1
79.046153 48113.000000 17
79.699997 9252.500000 3
79.983334 22206.000000 8
81.059799 1472998.000000 521
82.083332 11103.000000 4
83.087463 619917.500000 219
84.099998 5551.500000 2
84.360002 18505.000000 7
85.107874 235013.500000 83
89.900002 1850.500000 1
90.099998 1850.500000 1
90.996923 120282.500000 43
93.057693 433017.000000 153
93.931819 40711.000000 14
95.023903 2825713.500000 999
97.057711 743901.000000 263
97.925001 29608.000000 10
98.342857 25907.000000 9
99.300003 18505.000000 7
103.500000 7402.000000 3
103.800003 1850.500000 1
104.996552 321987.000000 114
105.800003 7402.000000 3
107.044578 614366.000000 217
109.057660 1992988.500000 705
111.078948 914147.000000 323
111.900002 1850.500000 1
112.300001 5551.500000 2
113.074999 14804.000000 5
113.400002 5551.500000 2
114.099998 1850.500000 1
115.000000 1850.500000 1
115.699997 1850.500000 1
116.199997 1850.500000 1
116.400002 3701.000000 1
116.750000 7402.000000 3
117.199999 11103.000000 4
119.022064 519990.500000 184
120.000000 14804.000000 5
121.071937 936353.000000 331
123.057194 1028878.000000 364
125.092091 327538.500000 116
125.900002 3701.000000 1
126.400002 5551.500000 2
126.599998 3701.000000 1
126.980000 18505.000000 7
128.800003 1850.500000 1
129.899994 1850.500000 1
130.300003 1850.500000 1
130.899994 35159.500000 12
131.188893 66618.000000 24
132.323528 31458.500000 11
133.083051 655077.000000 232
133.899994 14804.000000 5
135.085267 1180619.000000 417
135.899994 5551.500000 2
137.129493 803117.000000 284
137.899994 1850.500000 1
138.100006 1850.500000 1
138.300003 3701.000000 1
138.999997 42561.500000 15
140.199997 1850.500000 1
141.100006 3701.000000 1
141.300003 3701.000000 1
142.500000 1850.500000 1
143.100006 3701.000000 1
143.600006 1850.500000 1
143.899994 1850.500000 1
144.300003 7402.000000 3
145.112265 196153.000000 69
145.883329 11103.000000 4
147.124398 1304602.500000 461
149.117013 1065888.000000 377
150.037498 29608.000000 10
151.157047 551449.000000 195
151.899994 1850.500000 1
152.449997 7402.000000 3
153.100006 5551.500000 2
153.399997 9252.500000 3
154.699997 1850.500000 1
154.899994 1850.500000 1
157.000000 1850.500000 1
157.399994 1850.500000 1
158.199997 1850.500000 1
159.122502 148040.000000 52
161.107241 1891211.000000 669
163.103584 516289.500000 183
165.061476 451522.000000 160
166.299998 5551.500000 2
167.000000 5551.500000 2
167.300003 1850.500000 1
170.600006 3701.000000 1
171.100001 5551.500000 2
171.800003 1850.500000 1
172.100006 1850.500000 1
173.165713 259070.000000 92
175.107941 745751.500000 264
176.100006 3701.000000 1
176.300003 14804.000000 5
177.260227 162844.000000 58
179.184313 377502.000000 133
180.199997 1850.500000 1
180.399994 1850.500000 1
180.899994 5551.500000 2
181.300003 3701.000000 1
182.899994 1850.500000 1
183.399994 1850.500000 1
184.399994 1850.500000 1
184.899994 5551.500000 2
185.600001 5551.500000 2
185.899994 5551.500000 2
187.154205 792014.000000 280
189.203450 321987.000000 114
190.075005 7402.000000 3
190.500000 9252.500000 3
191.074512 94375.500000 33
191.899999 5551.500000 2
192.224998 7402.000000 3
193.220875 549598.500000 194
194.199997 1850.500000 1
195.300003 3701.000000 1
197.199997 1850.500000 1
197.899994 1850.500000 1
198.500000 3701.000000 1
198.699997 1850.500000 1
199.100001 11103.000000 4
199.399994 1850.500000 1
199.800003 1850.500000 1
200.266668 11103.000000 4
201.119445 666180.000000 236
202.100006 3701.000000 1
203.173332 333090.000000 118
204.000000 3701.000000 1
205.190265 418213.000000 148
206.199997 9252.500000 3
207.158491 588459.000000 208
209.000000 1850.500000 1
209.424995 7402.000000 3
212.300003 1850.500000 1
213.100006 5551.500000 2
213.500000 5551.500000 2
214.224998 14804.000000 5
214.500000 9252.500000 3
215.146774 344193.000000 122
215.949997 3701.000000 1
216.300003 3701.000000 1
217.156191 194302.500000 69
218.200002 11103.000000 4
219.173771 790163.500000 279
220.100006 1850.500000 1
220.800003 40711.000000 14
221.256250 148040.000000 52
222.000000 1850.500000 1
223.199997 1850.500000 1
226.899994 1850.500000 1
227.200002 5551.500000 2
228.199997 5551.500000 2
229.186666 360847.500000 128
230.199997 5551.500000 2
230.500000 1850.500000 1
231.140000 46262.500000 16
232.150002 18505.000000 7
233.168751 236864.000000 84
234.199997 3701.000000 1
234.399994 1850.500000 1
235.399994 22206.000000 8
236.300003 1850.500000 1
237.199997 1850.500000 1
241.399994 7402.000000 3
241.699997 1850.500000 1
242.100006 3701.000000 1
242.300003 5551.500000 2
243.287374 366399.000000 130
244.100006 1850.500000 1
244.349998 3701.000000 1
245.084619 48113.000000 17
246.199997 3701.000000 1
246.399994 3701.000000 1
247.253334 111030.000000 39
248.199997 1850.500000 1
248.449997 3701.000000 1
248.699997 1850.500000 1
249.240001 74020.000000 26
250.500000 1850.500000 1
250.800003 1850.500000 1
254.899994 1850.500000 1
255.100006 7402.000000 3
255.600006 5551.500000 2
255.800003 5551.500000 2
256.399994 7402.000000 3
257.286208 321987.000000 114
258.200012 3701.000000 1
259.269745 220209.500000 78
261.421870 118432.000000 42
262.399994 1850.500000 1
263.200012 11103.000000 4
263.449997 3701.000000 1
263.799988 3701.000000 1
268.700012 1850.500000 1
270.100006 1850.500000 1
270.987499 14804.000000 5
271.417390 42561.500000 15
272.200012 1850.500000 1
273.333534 309033.500000 109
274.000000 5551.500000 2
274.200012 1850.500000 1
274.650009 3701.000000 1
275.248649 136937.000000 48
277.100006 7402.000000 3
277.399994 3701.000000 1
281.250000 3701.000000 1
283.100006 1850.500000 1
284.000000 1850.500000 1
285.226666 27757.500000 10
286.500000 1850.500000 1
287.200012 24056.500000 9
287.526089 42561.500000 15
288.250000 3701.000000 1
289.257141 25907.000000 9
289.700012 7402.000000 3
290.600006 1850.500000 1
291.500000 3701.000000 1
296.399994 1850.500000 1
298.349991 3701.000000 1
299.213336 27757.500000 10
299.600006 14804.000000 5
300.000000 1850.500000 1
300.299988 1850.500000 1
300.799988 1850.500000 1
301.150009 7402.000000 3
301.399994 11103.000000 4
301.600006 1850.500000 1
301.799988 1850.500000 1
302.000000 5551.500000 2
302.200012 1850.500000 1
302.399994 5551.500000 2
302.939996 9252.500000 3
303.212509 14804.000000 5
304.600006 1850.500000 1
304.899994 1850.500000 1
305.600006 1850.500000 1
308.949997 3701.000000 1
309.299988 1850.500000 1
309.500000 1850.500000 1
312.299988 1850.500000 1
312.700012 3701.000000 1
313.422217 33309.000000 12
314.000000 3701.000000 1
314.399994 3701.000000 1
314.799988 1850.500000 1
315.449997 14804.000000 5
316.000000 5551.500000 2
316.399994 1850.500000 1
317.000000 3701.000000 1
317.399994 7402.000000 3
318.849991 3701.000000 1
319.100006 1850.500000 1
326.600006 1850.500000 1
327.100006 12953.500000 5
327.500000 9252.500000 3
327.799988 5551.500000 2
328.349991 7402.000000 3
329.050003 11103.000000 4
329.299988 9252.500000 3
329.500000 11103.000000 4
329.700012 3701.000000 1
329.899994 1850.500000 1
330.799988 1850.500000 1
331.100006 3701.000000 1
331.799988 1850.500000 1
339.849991 3701.000000 1
340.100006 1850.500000 1
340.399994 1850.500000 1
341.424995 7402.000000 3
341.799988 1850.500000 1
343.000000 1850.500000 1
344.399994 1850.500000 1
345.399994 1850.500000 1
353.700012 1850.500000 1
354.324989 7402.000000 3
354.633341 11103.000000 4
355.500000 1850.500000 1
358.550003 3701.000000 1
359.399994 3701.000000 1
367.100006 1850.500000 1
367.600006 3701.000000 1
368.175011 7402.000000 3
369.415587 2113271.000000 747
371.349991 3701.000000 1
372.216675 11103.000000 4
372.500000 12953.500000 5
372.899994 1850.500000 1
373.100006 1850.500000 1
373.299988 1850.500000 1
385.100006 1850.500000 1
387.424465 2072560.000000 733
388.700012 1850.500000 1
//
