ACCESSION: MSBNK-PFOS_research_group-FFF00008
RECORD_TITLE: Coprostanol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.01.18, 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$NAME: Coprostanol
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C27H48O
CH$EXACT_MASS: 388.37052
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/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1
CH$LINK: CAS
360-68-9
CH$LINK: LIPIDBANK
SST9060
CH$LINK: INCHIKEY
QYIXCDOBOSTCEI-WXXXDBQUSA-N
AC$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$FOCUSED_ION: BASE_PEAK 95.000000
MS$FOCUSED_ION: PRECURSOR_M/Z 371.466000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05o1-9200000000-55b58796aeadf4175629
PK$NUM_PEAK: 233
PK$PEAK: m/z int. rel.int.
38.350000 3701.000000 1
38.799999 1850.500000 1
39.049999 3701.000000 1
39.299999 1850.500000 1
39.500000 1850.500000 1
39.799999 1850.500000 1
40.000000 1850.500000 1
40.225000 7402.000000 1
41.155883 125834.000000 15
43.092818 669881.000000 78
43.850000 3701.000000 1
44.150000 3701.000000 1
45.200001 1850.500000 1
50.200001 1850.500000 1
50.500000 1850.500000 1
50.900002 1850.500000 1
51.299999 3701.000000 1
51.799999 1850.500000 1
52.000000 1850.500000 1
52.700001 5551.500000 1
53.112500 29608.000000 3
55.057742 3179159.000000 371
55.977778 33309.000000 4
57.088630 1432287.000000 167
59.299999 3701.000000 1
61.099998 1850.500000 1
64.199997 5551.500000 1
64.400002 1850.500000 1
64.699997 12953.500000 2
65.099998 24056.500000 3
67.097751 5264672.500000 615
69.069200 3652887.000000 427
70.089999 18505.000000 2
71.091561 438568.500000 51
71.850002 3701.000000 1
72.099998 5551.500000 1
72.300003 1850.500000 1
72.674997 7402.000000 1
73.016666 11103.000000 1
73.400002 1850.500000 1
73.599998 1850.500000 1
74.900002 1850.500000 1
75.099998 3701.000000 1
75.300003 1850.500000 1
77.061314 253518.500000 30
77.699997 14804.000000 2
79.010106 2966351.500000 347
81.087576 8549310.000000 999
83.083800 1850500.000000 216
84.300002 18505.000000 2
85.091665 44412.000000 5
87.800003 1850.500000 1
88.699997 5551.500000 1
88.950001 3701.000000 1
91.037725 1236134.000000 144
93.068811 3998930.500000 467
95.023658 7305774.000000 854
97.072093 318286.000000 37
98.000000 1850.500000 1
98.699997 1850.500000 1
101.000000 3701.000000 1
101.800003 1850.500000 1
102.599998 3701.000000 1
102.800003 11103.000000 1
103.699997 12953.500000 2
105.035294 943755.000000 110
107.037825 2279816.000000 266
109.063687 2670271.500000 312
110.049999 7402.000000 1
110.400002 3701.000000 1
110.599998 1850.500000 1
111.135712 25907.000000 3
111.800003 1850.500000 1
113.699997 1850.500000 1
114.825003 7402.000000 1
115.199999 5551.500000 1
116.250000 7402.000000 1
117.055556 33309.000000 4
119.058408 418213.000000 49
121.066917 984466.000000 115
123.015023 394156.500000 46
123.800003 3701.000000 1
124.850002 3701.000000 1
126.900002 1850.500000 1
129.100006 7402.000000 1
129.300003 7402.000000 1
130.000000 1850.500000 1
130.360001 9252.500000 1
131.064707 31458.500000 4
132.212498 14804.000000 2
133.080000 296080.000000 35
133.699997 12953.500000 2
134.046157 24056.500000 3
135.037188 592160.000000 69
136.000000 7402.000000 1
137.057142 25907.000000 3
141.300003 1850.500000 1
142.399994 3701.000000 1
143.000000 1850.500000 1
143.199997 1850.500000 1
143.699997 5551.500000 1
145.013332 55515.000000 6
145.771428 12953.500000 2
146.212498 14804.000000 2
147.129231 240565.000000 28
147.899994 5551.500000 1
149.102502 148040.000000 17
150.199997 1850.500000 1
150.699997 1850.500000 1
151.100006 7402.000000 1
155.199997 1850.500000 1
157.050003 3701.000000 1
157.699997 1850.500000 1
158.100006 1850.500000 1
158.300003 3701.000000 1
158.899994 14804.000000 2
159.257143 25907.000000 3
159.800003 5551.500000 1
160.166667 11103.000000 1
160.449997 11103.000000 1
160.800003 16654.500000 2
161.100006 18505.000000 2
162.100006 1850.500000 1
162.349998 3701.000000 1
163.250000 29608.000000 3
167.199997 1850.500000 1
167.699997 1850.500000 1
169.399994 1850.500000 1
170.600006 1850.500000 1
171.100006 3701.000000 1
171.899994 1850.500000 1
172.699997 3701.000000 1
173.000000 5551.500000 1
173.399994 7402.000000 1
173.800003 1850.500000 1
174.174999 7402.000000 1
174.699997 1850.500000 1
175.183332 11103.000000 1
175.399994 9252.500000 1
175.849998 3701.000000 1
176.800003 1850.500000 1
177.000000 3701.000000 1
177.500000 1850.500000 1
181.100006 1850.500000 1
182.699997 1850.500000 1
183.600006 1850.500000 1
184.949997 3701.000000 1
185.199997 1850.500000 1
185.500000 1850.500000 1
186.199997 1850.500000 1
186.699997 3701.000000 1
187.000000 5551.500000 1
187.300003 3701.000000 1
187.550003 3701.000000 1
188.250000 3701.000000 1
189.140002 18505.000000 2
189.466665 11103.000000 1
190.500000 1850.500000 1
190.699997 1850.500000 1
191.000000 3701.000000 1
191.300003 1850.500000 1
193.300003 1850.500000 1
199.300003 1850.500000 1
199.600006 1850.500000 1
201.000000 1850.500000 1
201.399994 3701.000000 1
201.899994 1850.500000 1
202.800003 1850.500000 1
203.050003 3701.000000 1
203.300003 1850.500000 1
203.500000 1850.500000 1
205.100006 1850.500000 1
205.399994 3701.000000 1
206.650002 3701.000000 1
211.000000 3701.000000 1
214.399994 1850.500000 1
214.699997 1850.500000 1
214.899994 1850.500000 1
215.300003 3701.000000 1
216.250000 3701.000000 1
216.550003 3701.000000 1
216.849998 3701.000000 1
217.300003 1850.500000 1
226.300003 1850.500000 1
226.500000 1850.500000 1
228.600006 1850.500000 1
229.250000 3701.000000 1
231.050003 3701.000000 1
231.300003 1850.500000 1
231.899994 1850.500000 1
236.800003 1850.500000 1
238.800003 1850.500000 1
239.199997 3701.000000 1
240.849998 3701.000000 1
241.399994 1850.500000 1
241.899994 14804.000000 2
242.800003 1850.500000 1
243.000000 3701.000000 1
243.399994 1850.500000 1
244.100006 5551.500000 1
244.300003 1850.500000 1
251.000000 1850.500000 1
252.000000 1850.500000 1
256.200012 1850.500000 1
257.100006 1850.500000 1
258.000000 1850.500000 1
259.700012 1850.500000 1
262.899994 1850.500000 1
263.500000 1850.500000 1
264.399994 1850.500000 1
266.299988 1850.500000 1
269.200012 1850.500000 1
270.899994 3701.000000 1
271.100006 1850.500000 1
279.449997 3701.000000 1
283.200012 1850.500000 1
284.200012 1850.500000 1
287.799988 1850.500000 1
294.000000 1850.500000 1
296.000000 1850.500000 1
297.399994 1850.500000 1
301.399994 1850.500000 1
313.050003 3701.000000 1
313.500000 1850.500000 1
313.799988 1850.500000 1
314.299988 1850.500000 1
325.299988 1850.500000 1
326.700012 1850.500000 1
341.299988 1850.500000 1
342.000000 1850.500000 1
356.200012 1850.500000 1
356.799988 1850.500000 1
371.299988 1850.500000 1
//
