ACCESSION: MSBNK-PFOS_research_group-FFF00098
RECORD_TITLE: 24-Ethylcoprostanol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.03.01, 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$NAME: 24-Ethylcoprostanol
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C29H52O
CH$EXACT_MASS: 416.40182
CH$SMILES: C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C
CH$IUPAC: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
CH$LINK: CAS
4736-91-8
CH$LINK: INCHIKEY
LGJMUZUPVCAVPU-RMEUMSAISA-N
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 94.800003
MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05o1-9400000000-8099335eadd5ecaa4690
PK$NUM_PEAK: 302
PK$PEAK: m/z int. rel.int.
38.900002 4001.000000 1
39.299999 2000.500000 1
39.900002 2000.500000 1
40.400002 4001.000000 1
41.176667 60015.000000 11
41.599998 2000.500000 1
41.900002 4001.000000 1
43.100000 346086.500000 64
45.074126 572143.000000 105
46.299999 4001.000000 1
47.000000 2000.500000 1
50.599998 2000.500000 1
50.900002 2000.500000 1
52.850000 8002.000000 1
53.350000 8002.000000 1
53.599998 2000.500000 1
55.045641 780195.000000 143
56.000000 18004.500000 3
57.126331 1352338.000000 248
58.200001 2000.500000 1
58.450001 4001.000000 1
58.700001 6001.500000 1
58.900002 6001.500000 1
59.099998 8002.000000 1
59.500000 2000.500000 1
63.099998 2000.500000 1
64.400002 4001.000000 1
64.800003 2000.500000 1
65.016666 12003.000000 2
65.400002 10002.500000 2
65.900002 6001.500000 1
67.115458 1682420.500000 309
69.059222 2212553.000000 407
71.102041 784196.000000 144
71.800003 10002.500000 2
72.199997 2000.500000 1
72.400002 4001.000000 1
73.099998 2000.500000 1
75.300003 4001.000000 1
75.900002 2000.500000 1
76.300003 2000.500000 1
77.022222 36009.000000 7
77.650001 16004.000000 3
79.043549 744186.000000 137
81.096562 4887221.500000 898
82.000000 36009.000000 7
83.107238 1492373.000000 274
84.000000 8002.000000 1
84.199997 12003.000000 2
85.071653 254063.500000 47
86.300003 2000.500000 1
89.000000 2000.500000 1
89.199997 4001.000000 1
89.900002 4001.000000 1
90.099998 2000.500000 1
91.011667 240060.000000 44
93.075483 1762440.500000 324
95.050331 5437359.000000 999
95.900002 10002.500000 2
96.174997 32008.000000 6
97.085897 468117.000000 86
97.900002 2000.500000 1
98.300003 2000.500000 1
98.970270 148037.000000 27
100.900002 8002.000000 1
101.099998 12003.000000 2
103.049999 4001.000000 1
103.450001 4001.000000 1
103.699997 2000.500000 1
105.097184 284071.000000 52
107.039723 1732433.000000 318
109.095992 2994748.500000 550
110.366669 12003.000000 2
111.264287 84021.000000 15
112.000000 2000.500000 1
114.800003 2000.500000 1
115.000000 4001.000000 1
116.599998 2000.500000 1
116.800003 2000.500000 1
117.300003 2000.500000 1
117.525000 8002.000000 1
117.900002 12003.000000 2
119.124529 212053.000000 39
120.300003 32008.000000 6
121.112289 1302325.500000 239
123.078351 776194.000000 143
124.275002 8002.000000 1
124.744445 18004.500000 3
125.549999 4001.000000 1
126.199997 2000.500000 1
128.000000 2000.500000 1
129.800003 2000.500000 1
131.199997 6001.500000 1
131.399994 4001.000000 1
131.800003 2000.500000 1
133.065882 340085.000000 62
133.974998 16004.000000 3
135.082079 1116279.000000 205
135.800003 2000.500000 1
136.100006 8002.000000 1
137.143207 162040.500000 30
138.000000 4001.000000 1
141.699997 2000.500000 1
142.100006 2000.500000 1
143.050003 4001.000000 1
143.399994 2000.500000 1
143.800003 4001.000000 1
144.199997 2000.500000 1
145.077273 44011.000000 8
146.100006 10002.500000 2
147.113636 352088.000000 65
149.179825 684171.000000 126
150.174999 8002.000000 1
150.500000 2000.500000 1
150.699997 6001.500000 1
151.278573 28007.000000 5
154.899994 2000.500000 1
155.100006 2000.500000 1
155.399994 2000.500000 1
157.100001 6001.500000 1
157.899994 4001.000000 1
158.399994 2000.500000 1
158.928569 14003.500000 3
159.212498 16004.000000 3
159.849998 12003.000000 2
160.100006 14003.500000 3
160.300003 2000.500000 1
161.180209 192048.000000 35
161.900002 8002.000000 1
162.199997 6001.500000 1
163.127025 296074.000000 54
164.000000 2000.500000 1
164.399994 2000.500000 1
165.100006 4001.000000 1
165.500000 8002.000000 1
170.849998 4001.000000 1
171.300003 4001.000000 1
173.050003 8002.000000 1
173.300003 8002.000000 1
173.600006 2000.500000 1
173.800003 6001.500000 1
174.000000 6001.500000 1
174.988236 68017.000000 12
175.419995 20005.000000 4
175.899994 2000.500000 1
176.199997 4001.000000 1
177.258335 48012.000000 9
178.300003 2000.500000 1
178.600006 2000.500000 1
179.100001 12003.000000 2
179.600006 2000.500000 1
181.199997 2000.500000 1
185.949997 4001.000000 1
186.933329 12003.000000 2
187.199997 8002.000000 1
187.500000 6001.500000 1
187.899994 2000.500000 1
188.100006 2000.500000 1
189.086363 176044.000000 32
190.000000 10002.500000 2
190.500000 2000.500000 1
191.000000 22005.500000 4
193.199997 6001.500000 1
193.500000 2000.500000 1
198.899994 4001.000000 1
199.199997 2000.500000 1
200.000000 2000.500000 1
200.899994 8002.000000 1
201.399994 2000.500000 1
201.700002 6001.500000 1
202.100006 2000.500000 1
202.349998 8002.000000 1
202.600006 2000.500000 1
203.118186 44011.000000 8
203.899994 4001.000000 1
204.100006 2000.500000 1
204.300003 2000.500000 1
205.083338 12003.000000 2
205.399994 4001.000000 1
205.699997 2000.500000 1
206.600006 4001.000000 1
206.899994 4001.000000 1
207.300003 2000.500000 1
207.500000 2000.500000 1
209.000000 2000.500000 1
212.800003 2000.500000 1
213.300003 4001.000000 1
214.899994 10002.500000 2
215.399994 6001.500000 1
215.699997 6001.500000 1
216.000000 10002.500000 2
216.300003 10002.500000 2
217.173334 30007.500000 6
217.800003 4001.000000 1
218.199997 2000.500000 1
218.600006 2000.500000 1
219.000000 6001.500000 1
219.399994 4001.000000 1
220.899994 4001.000000 1
221.399994 2000.500000 1
221.600006 2000.500000 1
227.399994 2000.500000 1
229.000000 2000.500000 1
229.399994 4001.000000 1
230.000000 6001.500000 1
230.300003 2000.500000 1
230.500000 2000.500000 1
230.699997 2000.500000 1
231.100006 2000.500000 1
231.399994 6001.500000 1
232.300003 2000.500000 1
232.899994 4001.000000 1
233.250000 4001.000000 1
233.500000 10002.500000 2
235.199997 2000.500000 1
235.424995 8002.000000 1
239.199997 2000.500000 1
240.300003 2000.500000 1
241.100006 2000.500000 1
242.699997 2000.500000 1
243.300003 4001.000000 1
244.600006 2000.500000 1
245.100006 4001.000000 1
245.349998 8002.000000 1
245.699997 2000.500000 1
247.000000 2000.500000 1
247.199997 6001.500000 1
247.600006 4001.000000 1
248.000000 2000.500000 1
252.199997 2000.500000 1
256.600006 4001.000000 1
257.000000 6001.500000 1
258.050003 4001.000000 1
258.299988 2000.500000 1
258.849991 4001.000000 1
259.100006 2000.500000 1
259.299988 6001.500000 1
259.600006 6001.500000 1
260.000000 2000.500000 1
260.500000 2000.500000 1
261.100006 4001.000000 1
261.500000 6001.500000 1
261.700012 2000.500000 1
265.100006 4001.000000 1
266.399994 2000.500000 1
270.299988 2000.500000 1
271.100006 4001.000000 1
271.600006 4001.000000 1
271.799988 2000.500000 1
272.600006 2000.500000 1
273.100006 2000.500000 1
273.399994 8002.000000 1
274.799988 2000.500000 1
275.100006 4001.000000 1
275.299988 6001.500000 1
275.500000 2000.500000 1
275.750000 4001.000000 1
280.100006 2000.500000 1
283.299988 2000.500000 1
283.600006 2000.500000 1
285.299988 4001.000000 1
285.700012 4001.000000 1
285.899994 2000.500000 1
286.250000 4001.000000 1
286.799988 2000.500000 1
287.299988 4001.000000 1
287.700012 2000.500000 1
287.899994 2000.500000 1
288.399994 2000.500000 1
289.100006 2000.500000 1
289.399994 4001.000000 1
299.200012 2000.500000 1
299.449997 4001.000000 1
301.200012 2000.500000 1
302.299988 2000.500000 1
303.600006 2000.500000 1
313.100006 2000.500000 1
315.500000 2000.500000 1
317.000000 2000.500000 1
322.700012 2000.500000 1
326.899994 2000.500000 1
328.399994 2000.500000 1
328.700012 2000.500000 1
329.600006 2000.500000 1
331.299988 4001.000000 1
337.000000 4001.000000 1
341.000000 2000.500000 1
341.399994 4001.000000 1
342.050003 4001.000000 1
355.799988 4001.000000 1
356.500000 2000.500000 1
357.899994 2000.500000 1
370.500000 2000.500000 1
371.100006 2000.500000 1
381.100006 2000.500000 1
384.100006 2000.500000 1
384.500000 2000.500000 1
384.700012 2000.500000 1
384.899994 2000.500000 1
399.000000 6001.500000 1
399.200012 4001.000000 1
399.500000 6001.500000 1
//
