ACCESSION: MSBNK-PFOS_research_group-FFF00028
RECORD_TITLE: Coprostanone; LC-APPI-QQ; MS2; CE:10 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$CHROMATOGRAPHY: RETENTION_TIME 0.820917 min
MS$FOCUSED_ION: BASE_PEAK 387.500000
MS$FOCUSED_ION: PRECURSOR_M/Z 387.449000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0009000000-4b81fd25f6028749619e
PK$NUM_PEAK: 258
PK$PEAK: m/z int. rel.int.
56.700001 1850.500000 1
57.299999 1850.500000 1
66.800003 1850.500000 1
69.099998 1850.500000 1
70.699997 1850.500000 1
71.000000 1850.500000 1
71.199997 1850.500000 1
80.599998 1850.500000 1
81.099998 1850.500000 1
81.300003 1850.500000 1
81.500000 1850.500000 1
81.800003 1850.500000 1
82.649998 3701.000000 1
83.300003 1850.500000 1
83.599998 1850.500000 1
84.300003 1850.500000 1
84.599998 1850.500000 1
84.950001 3701.000000 1
85.199997 1850.500000 1
90.900002 1850.500000 1
94.699997 5551.500000 1
94.900002 7402.000000 1
95.224998 7402.000000 1
95.599998 1850.500000 1
96.500000 1850.500000 1
96.800003 1850.500000 1
97.199997 5551.500000 1
97.400002 7402.000000 1
98.000000 1850.500000 1
98.900002 1850.500000 1
105.099998 1850.500000 1
106.800003 1850.500000 1
107.000000 7402.000000 1
108.000000 1850.500000 1
108.400002 1850.500000 1
108.800003 7402.000000 1
109.099998 11103.000000 1
109.400002 3701.000000 1
110.699997 5551.500000 1
111.099998 11103.000000 1
113.000000 3701.000000 1
118.699997 1850.500000 1
118.900002 3701.000000 1
119.199997 1850.500000 1
119.400002 1850.500000 1
120.699997 5551.500000 1
121.157140 12953.500000 1
121.400002 7402.000000 1
122.000000 1850.500000 1
122.599998 1850.500000 1
122.800003 7402.000000 1
123.025000 7402.000000 1
123.350002 3701.000000 1
123.900002 1850.500000 1
124.833336 11103.000000 1
125.199997 11103.000000 1
125.400002 7402.000000 1
126.400002 1850.500000 1
126.699997 5551.500000 1
126.900002 5551.500000 1
127.300003 5551.500000 1
130.899994 1850.500000 1
131.300003 1850.500000 1
133.300003 7402.000000 1
133.500000 1850.500000 1
133.800003 1850.500000 1
134.100006 1850.500000 1
135.062161 68468.500000 4
135.849998 3701.000000 1
136.949997 14804.000000 1
137.199997 7402.000000 1
138.349998 3701.000000 1
138.600006 1850.500000 1
138.949997 7402.000000 1
139.399994 3701.000000 1
140.800003 3701.000000 1
144.800003 1850.500000 1
145.000000 1850.500000 1
145.399994 5551.500000 1
145.949997 3701.000000 1
147.089999 37010.000000 2
147.899994 1850.500000 1
148.500000 1850.500000 1
149.416662 11103.000000 1
150.600006 3701.000000 1
150.800003 3701.000000 1
151.000000 5551.500000 1
151.262501 14804.000000 1
153.050003 7402.000000 1
153.449997 3701.000000 1
158.699997 3701.000000 1
159.199997 3701.000000 1
160.399994 3701.000000 1
161.299999 31458.500000 2
162.800003 1850.500000 1
163.000000 5551.500000 1
163.299998 11103.000000 1
163.899994 1850.500000 1
164.399994 1850.500000 1
164.912495 14804.000000 1
165.199997 12953.500000 1
165.399994 11103.000000 1
166.699997 1850.500000 1
167.100001 5551.500000 1
167.399994 3701.000000 1
173.299998 5551.500000 1
174.300003 1850.500000 1
175.076921 48113.000000 3
175.399994 12953.500000 1
176.100006 1850.500000 1
176.800003 5551.500000 1
177.299998 5551.500000 1
177.600006 1850.500000 1
178.100006 1850.500000 1
179.000000 12953.500000 1
179.280002 18505.000000 1
179.500000 9252.500000 1
180.600006 1850.500000 1
180.800003 7402.000000 1
181.125004 7402.000000 1
181.399994 7402.000000 1
185.300003 1850.500000 1
186.199997 3701.000000 1
186.800003 5551.500000 1
187.100006 9252.500000 1
187.699997 1850.500000 1
188.600006 7402.000000 1
188.899994 14804.000000 1
189.133337 27757.500000 2
189.500000 11103.000000 1
190.000000 1850.500000 1
191.100006 3701.000000 1
192.349998 3701.000000 1
193.235713 25907.000000 2
195.000000 1850.500000 1
195.199997 1850.500000 1
195.500000 1850.500000 1
200.899994 11103.000000 1
201.184617 24056.500000 1
201.500000 12953.500000 1
202.500000 5551.500000 1
203.177781 49963.500000 3
204.399994 1850.500000 1
205.036364 40711.000000 2
205.399994 9252.500000 1
206.500000 5551.500000 1
207.169700 61066.500000 4
208.199997 1850.500000 1
209.199997 3701.000000 1
213.500000 1850.500000 1
215.184615 24056.500000 1
216.500000 1850.500000 1
217.100006 11103.000000 1
217.358331 22206.000000 1
219.231747 116581.500000 7
220.199997 1850.500000 1
220.912495 14804.000000 1
221.699997 3701.000000 1
223.300003 1850.500000 1
227.600006 1850.500000 1
228.399994 1850.500000 1
229.136365 40711.000000 2
230.000000 1850.500000 1
230.699997 1850.500000 1
231.000000 1850.500000 1
231.300003 1850.500000 1
231.500000 1850.500000 1
232.199997 1850.500000 1
233.241666 44412.000000 3
234.500000 1850.500000 1
234.800003 3701.000000 1
235.077781 16654.500000 1
240.849998 7402.000000 1
241.199997 1850.500000 1
243.285000 148040.000000 9
244.800003 1850.500000 1
245.200002 5551.500000 1
245.500000 3701.000000 1
246.550003 3701.000000 1
247.268421 35159.500000 2
248.300003 1850.500000 1
249.233337 33309.000000 2
256.100006 1850.500000 1
256.500000 1850.500000 1
257.000000 20355.500000 1
257.377770 33309.000000 2
259.100006 22206.000000 1
259.324989 29608.000000 2
260.299988 1850.500000 1
260.550003 3701.000000 1
261.299988 16654.500000 1
263.100006 1850.500000 1
263.399994 1850.500000 1
271.250000 11103.000000 1
273.000000 29608.000000 2
273.366659 22206.000000 1
273.849991 3701.000000 1
275.200012 7402.000000 1
275.399994 3701.000000 1
277.100006 3701.000000 1
277.600006 3701.000000 1
281.399994 1850.500000 1
285.000000 7402.000000 1
285.424995 7402.000000 1
285.700012 5551.500000 1
286.100006 1850.500000 1
286.899994 5551.500000 1
287.100006 5551.500000 1
287.349991 11103.000000 1
289.050003 3701.000000 1
289.399994 1850.500000 1
289.600006 1850.500000 1
291.150009 3701.000000 1
291.399994 1850.500000 1
291.799988 1850.500000 1
296.600006 1850.500000 1
298.949997 3701.000000 1
299.575005 7402.000000 1
300.799988 1850.500000 1
301.150009 3701.000000 1
301.399994 5551.500000 1
303.050003 3701.000000 1
303.299988 1850.500000 1
309.100006 3701.000000 1
309.399994 1850.500000 1
313.339996 18505.000000 1
313.600006 11103.000000 1
314.200012 1850.500000 1
315.200012 1850.500000 1
317.100006 3701.000000 1
317.700012 3701.000000 1
328.500000 1850.500000 1
329.399994 3701.000000 1
329.799988 1850.500000 1
330.200012 1850.500000 1
331.050003 3701.000000 1
331.399994 1850.500000 1
340.399994 1850.500000 1
341.299988 1850.500000 1
341.600006 1850.500000 1
345.250000 3701.000000 1
351.200012 1850.500000 1
356.399994 1850.500000 1
367.100006 1850.500000 1
367.700012 1850.500000 1
367.899994 1850.500000 1
368.100006 1850.500000 1
368.500000 7402.000000 1
369.391438 2161384.000000 126
370.500000 1850.500000 1
370.899994 1850.500000 1
380.500000 1850.500000 1
383.000000 1850.500000 1
384.700012 1850.500000 1
385.399994 5551.500000 1
387.432977 17126377.500000 999
388.600006 1850.500000 1
389.700012 1850.500000 1
//
