ACCESSION: MSBNK-PFOS_research_group-FFF00100
RECORD_TITLE: 24-Ethylcoprostanol; LC-APPI-QQ; MS2; CE:30 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$CHROMATOGRAPHY: RETENTION_TIME 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 399.500000
MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0002-4922000000-43a1ca587f87d9d839db
PK$NUM_PEAK: 337
PK$PEAK: m/z int. rel.int.
40.549999 4001.000000 1
40.850000 4001.000000 1
41.200001 8002.000000 2
42.200001 2000.500000 1
43.199999 18004.500000 5
43.900002 6001.500000 2
45.084314 408102.000000 104
52.900002 2000.500000 1
54.099998 4001.000000 1
54.539999 10002.500000 3
55.006667 60015.000000 15
55.700001 8002.000000 2
57.052054 292073.000000 74
58.900002 4001.000000 1
64.599998 2000.500000 1
64.900002 2000.500000 1
65.300003 2000.500000 1
66.500000 12003.000000 3
67.131579 76019.000000 19
68.033333 12003.000000 3
69.052174 368092.000000 94
70.000000 8002.000000 2
70.475000 24006.000000 6
71.133334 360090.000000 92
72.099998 4001.000000 1
72.900002 2000.500000 1
76.699997 2000.500000 1
77.000000 8002.000000 2
78.099998 2000.500000 1
78.400002 2000.500000 1
78.900002 20005.000000 5
79.145453 22005.500000 6
81.088768 1282320.500000 327
83.107100 676169.000000 172
84.464286 28007.000000 7
85.013207 212053.000000 54
86.199997 2000.500000 1
88.699997 2000.500000 1
88.950001 4001.000000 1
89.300003 10002.500000 3
90.400002 2000.500000 1
90.599998 8002.000000 2
92.000000 2000.500000 1
92.375002 16004.000000 4
93.046364 220055.000000 56
95.037748 2114528.500000 539
95.970000 20005.000000 5
96.300003 22005.500000 6
97.087713 586146.500000 149
98.400002 2000.500000 1
99.050000 88022.000000 22
99.800003 2000.500000 1
100.049999 8002.000000 2
101.086364 264066.000000 67
101.699997 4001.000000 1
102.149998 4001.000000 1
103.699997 2000.500000 1
104.971429 28007.000000 7
105.350002 8002.000000 2
105.800003 4001.000000 1
106.099998 6001.500000 2
107.096250 320080.000000 82
107.800003 14003.500000 4
108.000000 26006.500000 7
109.055580 1900475.000000 484
111.071831 568142.000000 145
111.900002 4001.000000 1
112.199999 6001.500000 2
112.800003 8002.000000 2
113.099998 6001.500000 2
113.699997 2000.500000 1
114.800003 2000.500000 1
115.000000 2000.500000 1
116.800003 2000.500000 1
117.149998 4001.000000 1
118.099998 2000.500000 1
118.400002 4001.000000 1
119.157140 28007.000000 7
119.737499 16004.000000 4
121.102500 1120280.000000 285
123.059348 1412353.000000 360
125.169422 242060.500000 62
126.199997 4001.000000 1
126.599998 4001.000000 1
127.233335 12003.000000 3
128.899994 2000.500000 1
130.300003 2000.500000 1
130.600006 2000.500000 1
130.899994 2000.500000 1
131.250000 4001.000000 1
131.500000 2000.500000 1
131.800003 2000.500000 1
132.399994 2000.500000 1
133.180000 80020.000000 20
135.082206 1360340.000000 347
135.929996 20005.000000 5
137.195556 720180.000000 183
137.800003 4001.000000 1
138.500000 6001.500000 2
139.022224 54013.500000 14
140.300003 2000.500000 1
140.600006 2000.500000 1
140.899994 4001.000000 1
141.199997 6001.500000 2
141.699997 4001.000000 1
142.100006 2000.500000 1
142.300003 6001.500000 2
142.873683 76019.000000 19
144.600006 2000.500000 1
144.800003 4001.000000 1
145.224998 8002.000000 2
145.600006 2000.500000 1
145.874996 8002.000000 2
146.250000 8002.000000 2
147.073331 120030.000000 31
149.116891 1492373.000000 380
150.239999 20005.000000 5
151.072726 352088.000000 90
152.399994 2000.500000 1
153.100000 20005.000000 5
154.300003 4001.000000 1
155.199997 4001.000000 1
159.000000 6001.500000 2
159.199997 8002.000000 2
159.399994 2000.500000 1
159.699997 4001.000000 1
160.100006 2000.500000 1
161.112499 160040.000000 41
161.800003 14003.500000 4
163.145981 1244311.000000 317
163.800003 4001.000000 1
165.343420 152038.000000 39
166.000000 2000.500000 1
166.699997 2000.500000 1
167.000000 4001.000000 1
167.399994 4001.000000 1
167.699997 2000.500000 1
168.849998 4001.000000 1
169.899994 2000.500000 1
171.100006 2000.500000 1
172.899994 4001.000000 1
173.250000 8002.000000 2
173.699997 2000.500000 1
174.050003 8002.000000 2
174.300003 2000.500000 1
175.113725 204051.000000 52
175.899994 2000.500000 1
176.100006 10002.500000 3
176.300003 10002.500000 3
177.217989 656164.000000 167
178.100006 4001.000000 1
179.199997 54013.500000 14
180.000000 2000.500000 1
180.699997 2000.500000 1
181.100006 2000.500000 1
181.300003 4001.000000 1
184.899994 4001.000000 1
185.600006 2000.500000 1
186.699997 2000.500000 1
187.160004 10002.500000 3
187.800003 4001.000000 1
188.100006 4001.000000 1
189.169230 780195.000000 199
189.899994 2000.500000 1
190.399994 4001.000000 1
191.122730 176044.000000 45
192.000000 2000.500000 1
192.399994 2000.500000 1
193.144444 54013.500000 14
193.399994 40010.000000 10
194.899994 2000.500000 1
195.300003 2000.500000 1
196.399994 2000.500000 1
196.699997 2000.500000 1
197.100006 2000.500000 1
198.000000 2000.500000 1
198.199997 6001.500000 2
199.057361 394098.500000 100
199.899994 2000.500000 1
201.199997 4001.000000 1
201.650002 4001.000000 1
201.899994 6001.500000 2
202.600006 22005.500000 6
203.204050 494123.500000 126
203.899994 6001.500000 2
204.100006 4001.000000 1
204.399994 6001.500000 2
204.600006 12003.000000 3
205.276468 136034.000000 35
206.450001 8002.000000 2
207.380949 84021.000000 21
209.000000 2000.500000 1
209.300003 4001.000000 1
210.199997 2000.500000 1
212.899994 2000.500000 1
213.399994 4001.000000 1
214.988235 34008.500000 9
215.424995 16004.000000 4
216.022223 36009.000000 9
217.230666 300075.000000 76
218.199997 2000.500000 1
218.399994 2000.500000 1
218.600006 2000.500000 1
219.231580 76019.000000 19
220.250000 4001.000000 1
221.235899 156039.000000 40
222.300003 6001.500000 2
225.075005 8002.000000 2
227.000000 2000.500000 1
227.500000 2000.500000 1
228.899994 2000.500000 1
229.500000 4001.000000 1
230.166667 12003.000000 3
231.179011 324081.000000 83
232.224998 8002.000000 2
232.628573 14003.500000 4
233.163042 92023.000000 23
234.399994 6001.500000 2
235.243878 392098.000000 100
236.899994 2000.500000 1
240.899994 2000.500000 1
241.100006 2000.500000 1
241.399994 6001.500000 2
241.600006 2000.500000 1
242.300003 2000.500000 1
242.600006 2000.500000 1
243.000000 12003.000000 3
243.600006 2000.500000 1
244.399999 6001.500000 2
245.483332 96024.000000 24
246.349998 4001.000000 1
247.314282 56014.000000 14
248.000000 4001.000000 1
248.199997 2000.500000 1
248.500000 2000.500000 1
249.507408 54013.500000 14
254.800003 2000.500000 1
255.399994 2000.500000 1
257.200012 6001.500000 2
257.525002 8002.000000 2
257.799988 2000.500000 1
258.000000 2000.500000 1
259.121546 130032.500000 33
260.500000 6001.500000 2
261.262497 64016.000000 16
262.600006 2000.500000 1
263.428567 28007.000000 7
267.100006 2000.500000 1
270.799988 4001.000000 1
271.399994 2000.500000 1
272.100006 2000.500000 1
272.600006 2000.500000 1
273.200005 68017.000000 17
273.605562 72018.000000 18
274.100006 2000.500000 1
274.299988 2000.500000 1
274.500000 4001.000000 1
274.700012 2000.500000 1
275.199999 100025.000000 25
275.665395 52013.000000 13
276.000000 2000.500000 1
276.399994 8002.000000 2
276.700012 6001.500000 2
276.899994 6001.500000 2
277.100006 10002.500000 3
277.412495 16004.000000 4
277.700012 2000.500000 1
279.500000 2000.500000 1
282.899994 2000.500000 1
284.899994 2000.500000 1
286.100006 4001.000000 1
286.449997 4001.000000 1
287.100006 76019.000000 19
288.250000 12003.000000 3
289.382606 138034.500000 35
290.700012 2000.500000 1
291.299988 8002.000000 2
291.500000 2000.500000 1
291.750000 4001.000000 1
293.200012 2000.500000 1
293.399994 2000.500000 1
298.600006 2000.500000 1
299.005000 40010.000000 10
300.250000 4001.000000 1
301.399994 56014.000000 14
301.614293 28007.000000 7
302.500000 2000.500000 1
303.359999 140035.000000 36
304.299988 4001.000000 1
305.500000 6001.500000 2
311.399994 2000.500000 1
313.550003 4001.000000 1
314.299988 4001.000000 1
315.140009 20005.000000 5
315.442854 28007.000000 7
316.250000 8002.000000 2
316.934996 40010.000000 10
317.216675 24006.000000 6
317.637508 32008.000000 8
318.200012 4001.000000 1
327.000000 2000.500000 1
327.399994 2000.500000 1
329.474998 32008.000000 8
329.774994 16004.000000 4
330.600006 2000.500000 1
331.371427 28007.000000 7
331.725006 8002.000000 2
332.100006 4001.000000 1
339.799988 2000.500000 1
341.500000 4001.000000 1
342.000000 4001.000000 1
342.250000 4001.000000 1
342.799998 6001.500000 2
343.416664 24006.000000 6
344.200012 2000.500000 1
347.500000 2000.500000 1
354.600006 2000.500000 1
356.250000 4001.000000 1
356.550003 4001.000000 1
357.399994 12003.000000 3
370.200012 2000.500000 1
370.449997 4001.000000 1
371.200012 2000.500000 1
371.600006 2000.500000 1
374.600006 2000.500000 1
380.100006 2000.500000 1
380.799988 2000.500000 1
381.050003 4001.000000 1
381.299988 18004.500000 5
381.733337 12003.000000 3
382.000000 2000.500000 1
383.399994 2000.500000 1
384.500000 20005.000000 5
396.600006 2000.500000 1
398.399994 8002.000000 2
399.433980 3920980.000000 999
400.700012 2000.500000 1
//
